REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1efk_1_A DATA FIRST_RESID 21 DATA SEQUENCE IKEKGKPLXL NPRTNKGXAF TLQERQXLGL QGLLPPKIET QDIQALRFHR DATA SEQUENCE NLKKXTSPLE KYIYIXGIQE RNEKLFYRIL QDDIESLXPI VYTPTVGLAC DATA SEQUENCE SQYGHIFRRP KGLFISISDR GHVRSIVDNW PENHVKAVVV TDGERILGLG DATA SEQUENCE DLGVYGXGIP VGKLCLYTAC AGIRPDRCLP VCIDVGTDNI ALLKDPFYXG DATA SEQUENCE LYQKRDRTQQ YDDLIDEFXK AITDRYGRNT LIQFEDFGNH NAFRFLRKYR DATA SEQUENCE EKYCTFNDDI QGTAAVALAG LLAAQKVISK PISEHKILFL GAGEAALGIA DATA SEQUENCE NLIVXSXVEN GLSEQEAQKK IWXFDKYGLL VKGRKAKIDS YQEPFTHSAP DATA SEQUENCE ESIPDTFEDA VNILKPSTII GVAGAGRLFT PDVIRAXASI NERPVIFALS DATA SEQUENCE NPTAQAECTA EEAYTLTEGR CLFASGSPFG PVKLTDGRVF TPGQGNNVYI DATA SEQUENCE FPGVALAVIL CNTRHISDSV FLEAAKALTS QLTDEELAQG RLYPPLANIQ DATA SEQUENCE EVSINIAIKV TEYLYANKXA FRYPEPEDKA KYVKERTWRS EYDSLLPDVY DATA SEQUENCE EWP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 21 I HA 0.000 nan 4.170 nan 0.000 0.288 21 I C 0.000 176.132 176.117 0.025 0.000 1.063 21 I CA 0.000 61.321 61.300 0.035 0.000 1.566 21 I CB 0.000 38.026 38.000 0.044 0.000 1.214 22 K N 2.380 122.792 120.400 0.020 0.000 2.367 22 K HA 0.300 4.619 4.320 -0.002 0.000 0.194 22 K C 0.517 177.120 176.600 0.006 0.000 1.027 22 K CA 0.855 57.149 56.287 0.012 0.000 1.075 22 K CB 0.371 32.879 32.500 0.013 0.000 0.845 22 K HN 0.341 nan 8.250 nan 0.000 0.529 23 E N 1.002 121.206 120.200 0.007 0.000 2.248 23 E HA 0.345 4.694 4.350 -0.002 0.000 0.272 23 E C -1.189 175.405 176.600 -0.009 0.000 1.008 23 E CA -0.503 55.897 56.400 -0.001 0.000 0.856 23 E CB 0.982 30.683 29.700 0.002 0.000 1.120 23 E HN 0.262 nan 8.360 nan 0.000 0.397 24 K N 0.880 121.266 120.400 -0.024 0.000 2.509 24 K HA 0.851 5.170 4.320 -0.002 0.000 0.266 24 K C 0.067 176.633 176.600 -0.057 0.000 0.987 24 K CA -0.530 55.730 56.287 -0.044 0.000 0.868 24 K CB 1.459 33.932 32.500 -0.045 0.000 1.421 24 K HN 0.683 nan 8.250 nan 0.000 0.444 25 G N 1.303 110.050 108.800 -0.087 0.000 2.584 25 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.229 25 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.229 25 G C 0.342 175.189 174.900 -0.089 0.000 1.320 25 G CA 0.057 45.103 45.100 -0.090 0.000 0.891 25 G HN 0.588 nan 8.290 nan 0.000 0.573 26 K N 1.051 121.411 120.400 -0.067 0.000 2.059 26 K HA -0.138 4.181 4.320 -0.002 0.000 0.212 26 K C 0.329 176.911 176.600 -0.030 0.000 1.050 26 K CA 2.546 58.803 56.287 -0.050 0.000 0.927 26 K CB -1.309 31.169 32.500 -0.036 0.000 0.714 26 K HN 0.304 nan 8.250 nan 0.000 0.447 27 P HA -0.182 nan 4.420 nan 0.000 0.218 27 P C 0.879 178.183 177.300 0.007 0.000 1.152 27 P CA 0.942 64.035 63.100 -0.011 0.000 0.857 27 P CB 0.006 31.697 31.700 -0.014 0.000 0.787 31 N N 3.534 122.245 118.700 0.019 0.000 2.406 31 N HA 0.184 4.923 4.740 -0.002 0.000 0.251 31 N C -1.795 173.731 175.510 0.026 0.000 1.069 31 N CA -1.606 51.449 53.050 0.008 0.000 0.947 31 N CB 1.715 40.209 38.487 0.011 0.000 1.111 31 N HN 0.005 nan 8.380 nan 0.000 0.497 32 P HA -0.122 nan 4.420 nan 0.000 0.225 32 P C 1.029 178.353 177.300 0.040 0.000 1.148 32 P CA 0.734 63.838 63.100 0.006 0.000 0.779 32 P CB 0.522 32.194 31.700 -0.047 0.000 0.780 33 R N 0.789 121.312 120.500 0.039 0.000 2.148 33 R HA -0.048 4.291 4.340 -0.002 0.000 0.223 33 R C 1.908 178.273 176.300 0.109 0.000 1.088 33 R CA 2.113 58.259 56.100 0.077 0.000 0.985 33 R CB -0.941 29.387 30.300 0.046 0.000 0.880 33 R HN 0.262 nan 8.270 nan 0.000 0.451 34 T N -3.444 111.165 114.554 0.093 0.000 2.955 34 T HA 0.155 4.504 4.350 -0.002 0.000 0.251 34 T C 0.569 175.326 174.700 0.095 0.000 1.002 34 T CA -0.469 61.697 62.100 0.109 0.000 0.970 34 T CB -0.303 68.644 68.868 0.132 0.000 1.091 34 T HN 0.002 nan 8.240 nan 0.000 0.495 35 N N 2.389 121.148 118.700 0.098 0.000 2.365 35 N HA 0.025 4.764 4.740 -0.002 0.000 0.265 35 N C 0.644 176.077 175.510 -0.127 0.000 1.288 35 N CA 0.418 53.519 53.050 0.086 0.000 0.869 35 N CB 0.709 39.248 38.487 0.087 0.000 1.071 35 N HN 0.403 nan 8.380 nan 0.000 0.480 36 K N 2.324 122.367 120.400 -0.595 0.000 2.370 36 K HA 0.154 4.473 4.320 -0.002 0.000 0.194 36 K C 0.835 177.139 176.600 -0.494 0.000 1.070 36 K CA 0.412 56.166 56.287 -0.889 0.000 0.998 36 K CB 0.138 31.502 32.500 -1.895 0.000 0.911 36 K HN 0.815 nan 8.250 nan 0.000 0.533 40 F N 3.400 123.226 119.950 -0.206 0.000 2.533 40 F HA 0.296 4.822 4.527 -0.002 0.000 0.378 40 F C 1.727 177.464 175.800 -0.105 0.000 1.070 40 F CA 1.148 59.051 58.000 -0.161 0.000 1.172 40 F CB 0.887 39.819 39.000 -0.114 0.000 1.085 40 F HN 0.318 nan 8.300 nan 0.000 0.552 41 T N 1.712 116.330 114.554 0.107 0.000 2.802 41 T HA 0.001 4.350 4.350 -0.002 0.000 0.305 41 T C 1.048 175.777 174.700 0.049 0.000 1.053 41 T CA -0.868 61.263 62.100 0.053 0.000 1.058 41 T CB 0.913 69.799 68.868 0.029 0.000 0.988 41 T HN 0.583 nan 8.240 nan 0.000 0.539 42 L N 0.498 121.734 121.223 0.022 0.000 2.083 42 L HA 0.009 4.348 4.340 -0.002 0.000 0.209 42 L C 2.748 179.614 176.870 -0.006 0.000 1.083 42 L CA 1.780 56.622 54.840 0.003 0.000 0.752 42 L CB -1.245 40.814 42.059 -0.000 0.000 0.899 42 L HN 0.885 nan 8.230 nan 0.000 0.433 43 Q N 0.158 119.960 119.800 0.002 0.000 2.061 43 Q HA -0.249 4.090 4.340 -0.002 0.000 0.204 43 Q C 2.117 178.112 176.000 -0.008 0.000 0.984 43 Q CA 2.404 58.205 55.803 -0.003 0.000 0.846 43 Q CB -0.150 28.591 28.738 0.005 0.000 0.902 43 Q HN 0.676 nan 8.270 nan 0.000 0.421 44 E N -0.732 119.474 120.200 0.011 0.000 2.072 44 E HA -0.128 4.221 4.350 -0.002 0.000 0.190 44 E C 2.175 178.730 176.600 -0.076 0.000 0.982 44 E CA 0.756 57.159 56.400 0.005 0.000 0.803 44 E CB -0.068 29.696 29.700 0.106 0.000 0.755 44 E HN 0.232 nan 8.360 nan 0.000 0.453 45 R N 0.946 121.395 120.500 -0.085 0.000 2.097 45 R HA -0.128 4.211 4.340 -0.002 0.000 0.236 45 R C 1.255 177.484 176.300 -0.118 0.000 1.135 45 R CA 1.237 57.246 56.100 -0.152 0.000 0.934 45 R CB -0.235 30.009 30.300 -0.094 0.000 0.846 45 R HN 0.207 nan 8.270 nan 0.000 0.431 49 G N 1.120 109.849 108.800 -0.117 0.000 2.171 49 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.238 49 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.238 49 G C 0.308 175.124 174.900 -0.141 0.000 1.039 49 G CA 0.425 45.459 45.100 -0.110 0.000 0.759 49 G HN 0.261 nan 8.290 nan 0.000 0.501 50 L N -0.787 120.325 121.223 -0.185 0.000 2.664 50 L HA 0.283 4.622 4.340 -0.002 0.000 0.233 50 L C 1.315 178.097 176.870 -0.146 0.000 1.113 50 L CA -0.386 54.324 54.840 -0.217 0.000 0.896 50 L CB 0.011 41.828 42.059 -0.403 0.000 1.163 50 L HN 0.168 nan 8.230 nan 0.000 0.497 51 Q N 1.422 121.156 119.800 -0.111 0.000 2.286 51 Q HA 0.090 4.429 4.340 -0.002 0.000 0.290 51 Q C 1.241 177.205 176.000 -0.060 0.000 1.049 51 Q CA 1.387 57.145 55.803 -0.075 0.000 0.923 51 Q CB 0.849 29.551 28.738 -0.059 0.000 1.183 51 Q HN 0.468 nan 8.270 nan 0.000 0.383 52 G N 2.524 111.296 108.800 -0.046 0.000 2.199 52 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.254 52 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.254 52 G C 0.590 175.469 174.900 -0.036 0.000 0.982 52 G CA 0.342 45.420 45.100 -0.035 0.000 0.632 52 G HN 0.552 nan 8.290 nan 0.000 0.529 53 L N -0.369 120.825 121.223 -0.048 0.000 2.616 53 L HA 0.516 4.855 4.340 -0.002 0.000 0.229 53 L C 0.804 177.657 176.870 -0.028 0.000 1.110 53 L CA 0.333 55.147 54.840 -0.044 0.000 0.884 53 L CB 0.106 42.125 42.059 -0.067 0.000 1.115 53 L HN 0.160 nan 8.230 nan 0.000 0.481 54 L N -0.610 120.599 121.223 -0.023 0.000 2.371 54 L HA 0.520 4.859 4.340 -0.002 0.000 0.262 54 L C -2.342 174.532 176.870 0.006 0.000 1.006 54 L CA -1.798 53.045 54.840 0.004 0.000 0.818 54 L CB 1.725 43.798 42.059 0.023 0.000 1.354 54 L HN -0.235 nan 8.230 nan 0.000 0.415 55 P HA 0.120 nan 4.420 nan 0.000 0.269 55 P C -2.114 175.193 177.300 0.011 0.000 1.209 55 P CA -1.016 62.091 63.100 0.012 0.000 0.776 55 P CB -0.049 31.661 31.700 0.017 0.000 0.876 56 P HA -0.111 nan 4.420 nan 0.000 0.240 56 P C 0.099 177.405 177.300 0.010 0.000 1.186 56 P CA 1.051 64.154 63.100 0.005 0.000 0.755 56 P CB 0.181 31.882 31.700 0.001 0.000 0.870 57 K N 0.842 121.251 120.400 0.015 0.000 2.138 57 K HA 0.371 4.690 4.320 -0.002 0.000 0.263 57 K C -0.417 176.196 176.600 0.023 0.000 0.965 57 K CA -0.695 55.602 56.287 0.018 0.000 0.868 57 K CB 0.710 33.222 32.500 0.019 0.000 1.083 57 K HN -0.247 nan 8.250 nan 0.000 0.443 58 I N 4.304 124.886 120.570 0.021 0.000 2.330 58 I HA 0.260 4.429 4.170 -0.002 0.000 0.289 58 I C -0.064 176.065 176.117 0.020 0.000 1.001 58 I CA -0.411 60.902 61.300 0.021 0.000 1.193 58 I CB 1.035 39.045 38.000 0.017 0.000 1.345 58 I HN 0.776 nan 8.210 nan 0.000 0.461 59 E N 3.909 124.121 120.200 0.020 0.000 2.232 59 E HA 0.562 4.911 4.350 -0.002 0.000 0.264 59 E C -0.140 176.482 176.600 0.036 0.000 0.973 59 E CA -0.756 55.663 56.400 0.030 0.000 0.849 59 E CB 1.755 31.479 29.700 0.040 0.000 1.198 59 E HN 0.593 nan 8.360 nan 0.000 0.407 60 T N -2.015 112.573 114.554 0.056 0.000 2.943 60 T HA 0.115 4.464 4.350 -0.002 0.000 0.284 60 T C 0.868 175.639 174.700 0.119 0.000 1.015 60 T CA -0.784 61.364 62.100 0.080 0.000 1.042 60 T CB 1.797 70.699 68.868 0.056 0.000 1.055 60 T HN 0.459 nan 8.240 nan 0.000 0.500 61 Q N -0.045 119.856 119.800 0.169 0.000 2.226 61 Q HA -0.172 4.167 4.340 -0.002 0.000 0.204 61 Q C 1.102 177.126 176.000 0.040 0.000 0.975 61 Q CA 1.453 57.326 55.803 0.117 0.000 0.866 61 Q CB -0.088 28.615 28.738 -0.059 0.000 0.915 61 Q HN 0.680 nan 8.270 nan 0.000 0.440 62 D N 0.240 120.665 120.400 0.041 0.000 2.144 62 D HA -0.151 4.488 4.640 -0.002 0.000 0.199 62 D C 1.706 178.041 176.300 0.057 0.000 0.984 62 D CA 0.738 54.760 54.000 0.038 0.000 0.834 62 D CB 0.034 40.853 40.800 0.032 0.000 0.955 62 D HN 0.243 nan 8.370 nan 0.000 0.465 63 I N 1.013 121.619 120.570 0.060 0.000 2.286 63 I HA -0.167 4.002 4.170 -0.002 0.000 0.245 63 I C 2.255 178.416 176.117 0.074 0.000 1.104 63 I CA 1.006 62.345 61.300 0.065 0.000 1.397 63 I CB -0.783 37.252 38.000 0.057 0.000 1.072 63 I HN 0.079 nan 8.210 nan 0.000 0.417 64 Q N 0.328 120.172 119.800 0.074 0.000 2.152 64 Q HA -0.207 4.132 4.340 -0.002 0.000 0.206 64 Q C 2.279 178.315 176.000 0.060 0.000 0.985 64 Q CA 1.989 57.837 55.803 0.075 0.000 0.863 64 Q CB -0.219 28.572 28.738 0.087 0.000 0.904 64 Q HN 0.540 nan 8.270 nan 0.000 0.422 65 A N 0.621 123.464 122.820 0.038 0.000 1.929 65 A HA -0.124 4.195 4.320 -0.002 0.000 0.216 65 A C 1.991 179.638 177.584 0.105 0.000 1.176 65 A CA 0.816 52.855 52.037 0.003 0.000 0.628 65 A CB -0.444 18.581 19.000 0.041 0.000 0.816 65 A HN 0.325 nan 8.150 nan 0.000 0.444 66 L N 0.240 121.560 121.223 0.161 0.000 2.131 66 L HA -0.104 4.235 4.340 -0.002 0.000 0.210 66 L C 2.366 179.336 176.870 0.167 0.000 1.092 66 L CA 2.273 57.234 54.840 0.202 0.000 0.759 66 L CB -0.729 41.408 42.059 0.130 0.000 0.903 66 L HN 0.515 nan 8.230 nan 0.000 0.435 67 R N -1.439 119.139 120.500 0.130 0.000 2.073 67 R HA -0.235 4.104 4.340 -0.002 0.000 0.234 67 R C 2.381 178.767 176.300 0.144 0.000 1.134 67 R CA 1.884 58.054 56.100 0.117 0.000 0.952 67 R CB -0.650 29.716 30.300 0.109 0.000 0.850 67 R HN 0.400 nan 8.270 nan 0.000 0.433 68 F N 0.999 120.935 119.950 -0.023 0.000 2.046 68 F HA -0.235 4.291 4.527 -0.001 0.000 0.297 68 F C 1.919 177.706 175.800 -0.022 0.000 1.123 68 F CA 2.312 60.288 58.000 -0.040 0.000 1.199 68 F CB -0.382 38.459 39.000 -0.265 0.000 0.972 68 F HN 0.173 nan 8.300 nan 0.000 0.474 69 H N -0.886 118.406 119.070 0.371 0.000 2.387 69 H HA -0.139 4.416 4.556 -0.002 0.000 0.299 69 H C 2.260 177.610 175.328 0.036 0.000 1.099 69 H CA 1.617 57.783 56.048 0.197 0.000 1.315 69 H CB -0.248 29.638 29.762 0.207 0.000 1.380 69 H HN 0.137 nan 8.280 nan 0.000 0.513 70 R N 0.603 121.191 120.500 0.148 0.000 2.081 70 R HA -0.088 4.251 4.340 -0.002 0.000 0.235 70 R C 1.792 178.086 176.300 -0.010 0.000 1.131 70 R CA 1.717 57.856 56.100 0.065 0.000 0.960 70 R CB -0.064 30.272 30.300 0.060 0.000 0.856 70 R HN 0.449 nan 8.270 nan 0.000 0.436 71 N N -0.718 117.943 118.700 -0.064 0.000 2.207 71 N HA -0.106 4.633 4.740 -0.002 0.000 0.182 71 N C 1.505 176.886 175.510 -0.215 0.000 1.020 71 N CA 0.688 53.645 53.050 -0.155 0.000 0.858 71 N CB -0.036 38.328 38.487 -0.204 0.000 0.991 71 N HN 0.040 nan 8.380 nan 0.000 0.427 72 L N 1.969 123.026 121.223 -0.277 0.000 2.042 72 L HA -0.149 4.190 4.340 -0.002 0.000 0.210 72 L C 2.028 178.842 176.870 -0.094 0.000 1.076 72 L CA 1.682 56.376 54.840 -0.243 0.000 0.749 72 L CB -0.265 41.550 42.059 -0.406 0.000 0.893 72 L HN -0.074 nan 8.230 nan 0.000 0.432 73 K N 0.229 120.604 120.400 -0.042 0.000 2.160 73 K HA -0.128 4.191 4.320 -0.002 0.000 0.206 73 K C 0.719 177.306 176.600 -0.021 0.000 1.047 73 K CA 1.191 57.477 56.287 -0.002 0.000 0.930 73 K CB -0.151 32.363 32.500 0.023 0.000 0.720 73 K HN 0.380 nan 8.250 nan 0.000 0.450 77 S N 2.475 118.188 115.700 0.022 0.000 2.616 77 S HA 0.533 5.002 4.470 -0.002 0.000 0.277 77 S C -2.287 172.347 174.600 0.057 0.000 1.234 77 S CA -1.140 57.081 58.200 0.035 0.000 1.028 77 S CB 1.713 64.931 63.200 0.030 0.000 0.988 77 S HN 0.007 nan 8.310 nan 0.000 0.522 78 P HA 0.031 nan 4.420 nan 0.000 0.221 78 P C 1.422 178.801 177.300 0.132 0.000 1.150 78 P CA 0.222 63.378 63.100 0.094 0.000 0.800 78 P CB 0.023 31.765 31.700 0.070 0.000 0.787 79 L N 0.474 121.755 121.223 0.097 0.000 2.217 79 L HA -0.070 4.269 4.340 -0.002 0.000 0.211 79 L C 2.242 179.219 176.870 0.179 0.000 1.107 79 L CA 1.678 56.590 54.840 0.120 0.000 0.783 79 L CB -0.872 41.220 42.059 0.055 0.000 0.919 79 L HN -0.086 nan 8.230 nan 0.000 0.442 80 E N -0.575 119.697 120.200 0.120 0.000 2.107 80 E HA -0.193 4.156 4.350 -0.002 0.000 0.191 80 E C 1.901 178.583 176.600 0.136 0.000 0.982 80 E CA 0.971 57.429 56.400 0.097 0.000 0.809 80 E CB -0.089 29.634 29.700 0.039 0.000 0.756 80 E HN 0.455 nan 8.360 nan 0.000 0.459 81 K N -0.144 120.349 120.400 0.156 0.000 2.062 81 K HA -0.158 4.161 4.320 -0.002 0.000 0.205 81 K C 2.197 178.943 176.600 0.242 0.000 1.051 81 K CA 1.304 57.707 56.287 0.194 0.000 0.941 81 K CB -0.435 32.161 32.500 0.160 0.000 0.719 81 K HN 0.264 nan 8.250 nan 0.000 0.440 82 Y N 2.232 122.609 120.300 0.128 0.000 2.128 82 Y HA -0.214 4.335 4.550 -0.002 0.000 0.284 82 Y C 1.985 177.963 175.900 0.130 0.000 1.154 82 Y CA 1.372 59.548 58.100 0.127 0.000 1.149 82 Y CB -0.278 38.243 38.460 0.101 0.000 0.976 82 Y HN -0.085 nan 8.280 nan 0.000 0.505 83 I N -0.595 120.097 120.570 0.204 0.000 2.208 83 I HA -0.340 3.829 4.170 -0.002 0.000 0.245 83 I C 2.247 178.393 176.117 0.048 0.000 1.097 83 I CA 1.720 63.071 61.300 0.086 0.000 1.363 83 I CB -0.713 37.376 38.000 0.148 0.000 1.051 83 I HN 0.357 nan 8.210 nan 0.000 0.413 84 Y N 2.441 122.723 120.300 -0.030 0.000 2.060 84 Y HA -0.167 4.382 4.550 -0.001 0.000 0.276 84 Y C 1.678 177.597 175.900 0.033 0.000 1.127 84 Y CA 0.800 58.891 58.100 -0.016 0.000 1.104 84 Y CB -0.757 37.686 38.460 -0.028 0.000 0.983 84 Y HN 0.102 nan 8.280 nan 0.000 0.483 88 I N 1.585 122.043 120.570 -0.186 0.000 2.361 88 I HA -0.151 4.018 4.170 -0.002 0.000 0.251 88 I C 2.591 178.524 176.117 -0.307 0.000 1.133 88 I CA 1.813 63.028 61.300 -0.143 0.000 1.413 88 I CB 0.001 37.980 38.000 -0.036 0.000 1.073 88 I HN 0.337 nan 8.210 nan 0.000 0.424 89 Q N 1.032 120.366 119.800 -0.778 0.000 2.364 89 Q HA -0.192 4.147 4.340 -0.002 0.000 0.209 89 Q C 1.514 177.211 176.000 -0.504 0.000 0.977 89 Q CA 1.206 56.343 55.803 -1.109 0.000 0.885 89 Q CB 0.195 27.820 28.738 -1.854 0.000 0.941 89 Q HN 0.401 nan 8.270 nan 0.000 0.464 90 E N -0.364 119.626 120.200 -0.350 0.000 2.472 90 E HA 0.059 4.408 4.350 -0.002 0.000 0.196 90 E C 1.112 177.631 176.600 -0.134 0.000 1.033 90 E CA 0.188 56.459 56.400 -0.214 0.000 0.886 90 E CB 0.445 30.028 29.700 -0.195 0.000 0.944 90 E HN 0.322 nan 8.360 nan 0.000 0.492 91 R N 0.003 120.432 120.500 -0.118 0.000 2.144 91 R HA 0.146 4.485 4.340 -0.002 0.000 0.195 91 R C 0.220 176.508 176.300 -0.020 0.000 1.077 91 R CA 0.321 56.391 56.100 -0.050 0.000 1.120 91 R CB 0.524 30.809 30.300 -0.024 0.000 1.060 91 R HN -0.128 nan 8.270 nan 0.000 0.520 92 N N 0.817 119.504 118.700 -0.021 0.000 2.640 92 N HA 0.008 4.747 4.740 -0.002 0.000 0.262 92 N C -0.368 175.173 175.510 0.053 0.000 1.174 92 N CA -0.047 53.024 53.050 0.036 0.000 0.791 92 N CB 1.434 39.962 38.487 0.067 0.000 1.279 92 N HN 0.152 nan 8.380 nan 0.000 0.535 93 E N 2.582 122.822 120.200 0.066 0.000 2.065 93 E HA -0.232 4.117 4.350 -0.002 0.000 0.201 93 E C 0.962 177.739 176.600 0.295 0.000 1.016 93 E CA 1.521 58.003 56.400 0.136 0.000 0.818 93 E CB 0.272 30.079 29.700 0.177 0.000 0.749 93 E HN 0.382 nan 8.360 nan 0.000 0.453 94 K N 0.139 120.715 120.400 0.294 0.000 2.032 94 K HA -0.184 4.135 4.320 -0.002 0.000 0.209 94 K C 2.229 178.852 176.600 0.037 0.000 1.048 94 K CA 1.045 57.471 56.287 0.232 0.000 0.927 94 K CB -0.606 31.905 32.500 0.018 0.000 0.712 94 K HN 0.241 nan 8.250 nan 0.000 0.441 95 L N 0.889 122.100 121.223 -0.021 0.000 2.141 95 L HA -0.103 4.236 4.340 -0.002 0.000 0.209 95 L C 2.129 178.927 176.870 -0.120 0.000 1.094 95 L CA 1.291 56.068 54.840 -0.105 0.000 0.763 95 L CB -0.810 41.221 42.059 -0.047 0.000 0.908 95 L HN 0.052 nan 8.230 nan 0.000 0.437 96 F N -0.184 119.627 119.950 -0.232 0.000 2.065 96 F HA -0.317 4.209 4.527 -0.002 0.000 0.298 96 F C 2.122 177.681 175.800 -0.402 0.000 1.112 96 F CA 2.031 59.798 58.000 -0.387 0.000 1.212 96 F CB -0.815 37.902 39.000 -0.471 0.000 0.975 96 F HN 0.170 nan 8.300 nan 0.000 0.476 97 Y N -0.510 119.703 120.300 -0.146 0.000 2.439 97 Y HA -0.114 4.435 4.550 -0.001 0.000 0.292 97 Y C 2.468 178.249 175.900 -0.198 0.000 1.130 97 Y CA 0.879 58.849 58.100 -0.216 0.000 1.254 97 Y CB -0.352 38.165 38.460 0.096 0.000 1.000 97 Y HN 0.029 nan 8.280 nan 0.000 0.554 98 R N 0.648 121.103 120.500 -0.074 0.000 2.090 98 R HA -0.105 4.234 4.340 -0.002 0.000 0.228 98 R C 1.869 178.039 176.300 -0.216 0.000 1.110 98 R CA 1.347 57.366 56.100 -0.136 0.000 0.973 98 R CB -0.890 29.297 30.300 -0.188 0.000 0.869 98 R HN 0.230 nan 8.270 nan 0.000 0.440 99 I N 0.301 120.643 120.570 -0.380 0.000 2.394 99 I HA -0.146 4.023 4.170 -0.002 0.000 0.251 99 I C 1.327 177.191 176.117 -0.422 0.000 1.136 99 I CA 0.929 61.895 61.300 -0.557 0.000 1.425 99 I CB -0.563 36.786 38.000 -1.085 0.000 1.079 99 I HN 0.181 nan 8.210 nan 0.000 0.425 100 L N 0.162 121.128 121.223 -0.429 0.000 1.988 100 L HA -0.197 4.142 4.340 -0.002 0.000 0.207 100 L C 2.509 179.285 176.870 -0.157 0.000 1.071 100 L CA 1.582 56.238 54.840 -0.307 0.000 0.744 100 L CB -1.860 39.997 42.059 -0.338 0.000 0.893 100 L HN 0.331 nan 8.230 nan 0.000 0.433 101 Q N -0.010 119.718 119.800 -0.121 0.000 2.156 101 Q HA -0.303 4.036 4.340 -0.002 0.000 0.211 101 Q C 1.695 177.660 176.000 -0.058 0.000 0.995 101 Q CA 2.379 58.140 55.803 -0.070 0.000 0.877 101 Q CB -0.111 28.596 28.738 -0.050 0.000 0.920 101 Q HN 0.495 nan 8.270 nan 0.000 0.416 102 D N 0.204 120.572 120.400 -0.054 0.000 2.190 102 D HA -0.143 4.496 4.640 -0.002 0.000 0.200 102 D C 0.018 176.311 176.300 -0.013 0.000 0.992 102 D CA 1.546 55.543 54.000 -0.006 0.000 0.854 102 D CB 0.133 40.998 40.800 0.109 0.000 0.936 102 D HN 0.212 nan 8.370 nan 0.000 0.462 103 D N -1.306 119.084 120.400 -0.016 0.000 3.198 103 D HA -0.031 4.608 4.640 -0.002 0.000 0.237 103 D C 0.493 176.784 176.300 -0.016 0.000 1.468 103 D CA -0.246 53.748 54.000 -0.011 0.000 0.948 103 D CB -0.697 40.107 40.800 0.008 0.000 1.479 103 D HN 0.076 nan 8.370 nan 0.000 0.611 104 I N 0.872 121.417 120.570 -0.042 0.000 2.423 104 I HA -0.175 3.994 4.170 -0.002 0.000 0.254 104 I C 1.826 177.926 176.117 -0.028 0.000 1.151 104 I CA 1.284 62.552 61.300 -0.053 0.000 1.421 104 I CB 0.291 38.242 38.000 -0.081 0.000 1.079 104 I HN 0.412 nan 8.210 nan 0.000 0.431 105 E N 0.240 120.431 120.200 -0.015 0.000 2.072 105 E HA -0.240 4.109 4.350 -0.002 0.000 0.191 105 E C 2.177 178.796 176.600 0.031 0.000 0.985 105 E CA 1.553 57.956 56.400 0.006 0.000 0.801 105 E CB -0.005 29.702 29.700 0.012 0.000 0.750 105 E HN 0.575 nan 8.360 nan 0.000 0.452 106 S N -0.646 115.077 115.700 0.038 0.000 2.501 106 S HA 0.047 4.516 4.470 -0.002 0.000 0.220 106 S C 0.791 175.436 174.600 0.075 0.000 0.997 106 S CA -0.248 57.987 58.200 0.058 0.000 0.919 106 S CB 0.086 63.324 63.200 0.063 0.000 0.778 106 S HN 0.015 nan 8.310 nan 0.000 0.523 110 I N 0.123 120.778 120.570 0.141 0.000 2.339 110 I HA -0.033 4.136 4.170 -0.002 0.000 0.245 110 I C 2.105 178.404 176.117 0.303 0.000 1.096 110 I CA 0.729 62.145 61.300 0.194 0.000 1.408 110 I CB 0.014 38.135 38.000 0.201 0.000 1.092 110 I HN -0.174 nan 8.210 nan 0.000 0.423 111 V N -0.488 119.597 119.914 0.284 0.000 2.951 111 V HA -0.095 4.024 4.120 -0.002 0.000 0.255 111 V C 0.989 177.302 176.094 0.367 0.000 1.088 111 V CA 1.083 63.594 62.300 0.351 0.000 1.109 111 V CB -0.040 31.903 31.823 0.201 0.000 0.724 111 V HN 0.319 nan 8.190 nan 0.000 0.471 112 Y N -0.021 120.349 120.300 0.117 0.000 3.203 112 Y HA 0.453 5.001 4.550 -0.002 0.000 0.326 112 Y C 0.911 176.828 175.900 0.028 0.000 1.438 112 Y CA -0.540 57.605 58.100 0.074 0.000 0.937 112 Y CB 0.796 39.293 38.460 0.062 0.000 1.296 112 Y HN -0.086 nan 8.280 nan 0.000 0.766 113 T N 3.555 117.833 114.554 -0.460 0.000 2.907 113 T HA 0.235 4.584 4.350 -0.002 0.000 0.298 113 T C -1.994 172.618 174.700 -0.147 0.000 1.017 113 T CA -1.528 60.348 62.100 -0.373 0.000 1.118 113 T CB 0.746 69.304 68.868 -0.516 0.000 0.948 113 T HN 0.443 nan 8.240 nan 0.000 0.531 114 P HA 0.158 nan 4.420 nan 0.000 0.245 114 P C 1.149 178.378 177.300 -0.119 0.000 1.199 114 P CA 0.274 63.286 63.100 -0.146 0.000 0.807 114 P CB 0.130 31.751 31.700 -0.131 0.000 1.002 115 T N -0.097 114.409 114.554 -0.080 0.000 3.051 115 T HA -0.065 4.284 4.350 -0.002 0.000 0.269 115 T C 1.714 176.302 174.700 -0.186 0.000 1.127 115 T CA 0.693 62.737 62.100 -0.092 0.000 1.107 115 T CB -0.761 68.093 68.868 -0.025 0.000 0.898 115 T HN -0.070 nan 8.240 nan 0.000 0.517 116 V N 1.573 121.392 119.914 -0.159 0.000 2.548 116 V HA 0.024 4.143 4.120 -0.002 0.000 0.249 116 V C 2.424 178.388 176.094 -0.217 0.000 1.055 116 V CA 2.121 64.301 62.300 -0.201 0.000 1.065 116 V CB -0.920 30.867 31.823 -0.061 0.000 0.681 116 V HN 0.519 nan 8.190 nan 0.000 0.462 117 G N 0.079 108.772 108.800 -0.178 0.000 2.404 117 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.215 117 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.215 117 G C 1.505 176.327 174.900 -0.129 0.000 1.174 117 G CA 1.039 46.051 45.100 -0.147 0.000 0.780 117 G HN 0.517 nan 8.290 nan 0.000 0.537 118 L N 1.643 122.790 121.223 -0.127 0.000 2.043 118 L HA -0.020 4.319 4.340 -0.002 0.000 0.212 118 L C 2.889 179.693 176.870 -0.110 0.000 1.075 118 L CA 2.361 57.145 54.840 -0.094 0.000 0.752 118 L CB -0.780 41.226 42.059 -0.088 0.000 0.891 118 L HN 0.237 nan 8.230 nan 0.000 0.432 119 A N -1.818 120.870 122.820 -0.221 0.000 1.969 119 A HA -0.183 4.136 4.320 -0.002 0.000 0.218 119 A C 2.398 179.950 177.584 -0.053 0.000 1.169 119 A CA 1.504 53.408 52.037 -0.222 0.000 0.635 119 A CB -1.379 17.218 19.000 -0.672 0.000 0.810 119 A HN 0.617 nan 8.150 nan 0.000 0.445 120 C N 0.203 119.419 119.300 -0.139 0.000 2.457 120 C HA -0.036 4.423 4.460 -0.002 0.000 0.278 120 C C 2.975 177.953 174.990 -0.020 0.000 1.309 120 C CA 1.338 60.248 59.018 -0.181 0.000 1.735 120 C CB -0.970 26.642 27.740 -0.213 0.000 1.992 120 C HN 0.726 nan 8.230 nan 0.000 0.493 121 S N -0.531 115.173 115.700 0.007 0.000 2.660 121 S HA 0.012 4.481 4.470 -0.002 0.000 0.223 121 S C 1.189 175.832 174.600 0.072 0.000 0.963 121 S CA 0.621 58.877 58.200 0.093 0.000 0.932 121 S CB -0.299 62.934 63.200 0.054 0.000 0.775 121 S HN 0.697 nan 8.310 nan 0.000 0.531 122 Q N -1.254 118.533 119.800 -0.022 0.000 2.113 122 Q HA 0.218 4.557 4.340 -0.002 0.000 0.225 122 Q C 0.309 176.184 176.000 -0.207 0.000 0.786 122 Q CA -0.242 55.528 55.803 -0.055 0.000 0.989 122 Q CB -0.045 28.736 28.738 0.072 0.000 1.174 122 Q HN 0.473 nan 8.270 nan 0.000 0.470 123 Y N 1.606 121.600 120.300 -0.509 0.000 2.096 123 Y HA -0.297 4.252 4.550 -0.002 0.000 0.276 123 Y C 2.289 177.874 175.900 -0.526 0.000 1.209 123 Y CA 2.254 60.060 58.100 -0.491 0.000 1.137 123 Y CB -0.664 37.528 38.460 -0.448 0.000 0.956 123 Y HN 0.238 nan 8.280 nan 0.000 0.506 124 G N -2.880 105.332 108.800 -0.979 0.000 2.509 124 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.218 124 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.218 124 G C 1.353 176.110 174.900 -0.238 0.000 1.124 124 G CA 0.830 45.675 45.100 -0.425 0.000 0.776 124 G HN 0.574 nan 8.290 nan 0.000 0.547 125 H N -0.185 118.737 119.070 -0.246 0.000 2.384 125 H HA 0.129 4.684 4.556 -0.002 0.000 0.300 125 H C 2.332 177.535 175.328 -0.209 0.000 1.057 125 H CA 0.941 56.840 56.048 -0.248 0.000 1.370 125 H CB 0.180 29.890 29.762 -0.087 0.000 1.417 125 H HN 0.471 nan 8.280 nan 0.000 0.527 126 I N -1.718 118.850 120.570 -0.004 0.000 3.875 126 I HA 0.115 4.284 4.170 -0.002 0.000 0.329 126 I C -0.113 175.959 176.117 -0.075 0.000 1.295 126 I CA -0.304 60.981 61.300 -0.025 0.000 1.129 126 I CB -0.264 37.757 38.000 0.034 0.000 1.008 126 I HN -0.078 nan 8.210 nan 0.000 0.413 127 F N 3.304 123.097 119.950 -0.262 0.000 2.608 127 F HA 0.153 4.679 4.527 -0.002 0.000 0.380 127 F C 1.144 176.829 175.800 -0.192 0.000 1.083 127 F CA 0.662 58.492 58.000 -0.283 0.000 1.266 127 F CB 0.473 39.297 39.000 -0.294 0.000 1.076 127 F HN 0.066 nan 8.300 nan 0.000 0.574 128 R N 3.505 123.453 120.500 -0.919 0.000 3.059 128 R HA 0.290 4.629 4.340 -0.002 0.000 0.161 128 R C -0.204 175.583 176.300 -0.855 0.000 0.758 128 R CA -0.448 55.271 56.100 -0.635 0.000 1.064 128 R CB 0.627 30.717 30.300 -0.350 0.000 1.538 128 R HN 0.473 nan 8.270 nan 0.000 0.574 129 R N 1.555 121.494 120.500 -0.934 0.000 2.604 129 R HA 0.389 4.728 4.340 -0.002 0.000 0.281 129 R C -2.633 173.343 176.300 -0.540 0.000 1.020 129 R CA -1.695 54.038 56.100 -0.612 0.000 0.899 129 R CB 2.599 32.716 30.300 -0.304 0.000 1.205 129 R HN 0.012 nan 8.270 nan 0.000 0.450 130 P HA 0.279 nan 4.420 nan 0.000 0.277 130 P C -1.228 176.190 177.300 0.197 0.000 1.271 130 P CA -0.417 62.810 63.100 0.212 0.000 0.795 130 P CB 1.016 32.967 31.700 0.419 0.000 1.101 131 K N -0.501 120.098 120.400 0.332 0.000 2.527 131 K HA 0.569 4.888 4.320 -0.002 0.000 0.260 131 K C -0.247 176.425 176.600 0.121 0.000 0.937 131 K CA -0.495 55.920 56.287 0.212 0.000 0.826 131 K CB 2.279 34.858 32.500 0.132 0.000 1.359 131 K HN 0.943 nan 8.250 nan 0.000 0.434 132 G N 1.205 110.075 108.800 0.116 0.000 2.855 132 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.352 132 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.352 132 G C -0.880 173.811 174.900 -0.349 0.000 1.415 132 G CA -0.843 44.114 45.100 -0.239 0.000 0.871 132 G HN 0.427 nan 8.290 nan 0.000 0.543 133 L N -0.572 120.295 121.223 -0.594 0.000 2.357 133 L HA 0.730 5.069 4.340 -0.002 0.000 0.273 133 L C -0.310 176.223 176.870 -0.562 0.000 1.080 133 L CA -0.570 54.035 54.840 -0.392 0.000 0.803 133 L CB 1.088 42.909 42.059 -0.398 0.000 1.174 133 L HN 0.467 nan 8.230 nan 0.000 0.443 134 F N 3.927 123.844 119.950 -0.056 0.000 2.500 134 F HA 0.447 4.973 4.527 -0.001 0.000 0.349 134 F C -0.139 175.614 175.800 -0.078 0.000 1.127 134 F CA -0.342 57.614 58.000 -0.073 0.000 0.998 134 F CB 1.229 40.207 39.000 -0.038 0.000 1.237 134 F HN 0.147 nan 8.300 nan 0.000 0.439 135 I N 3.016 123.586 120.570 -0.001 0.000 2.362 135 I HA 0.390 4.559 4.170 -0.002 0.000 0.289 135 I C -0.077 176.033 176.117 -0.011 0.000 0.994 135 I CA -0.473 60.815 61.300 -0.021 0.000 1.158 135 I CB 1.728 39.662 38.000 -0.109 0.000 1.315 135 I HN 0.536 nan 8.210 nan 0.000 0.451 136 S N 5.206 120.921 115.700 0.025 0.000 2.638 136 S HA 0.426 4.895 4.470 -0.002 0.000 0.298 136 S C 0.856 175.485 174.600 0.049 0.000 1.111 136 S CA -0.733 57.485 58.200 0.030 0.000 1.027 136 S CB 1.804 65.018 63.200 0.024 0.000 1.064 136 S HN 0.665 nan 8.310 nan 0.000 0.525 137 I N 2.141 122.750 120.570 0.065 0.000 2.399 137 I HA -0.156 4.013 4.170 -0.002 0.000 0.254 137 I C 1.765 177.932 176.117 0.084 0.000 1.146 137 I CA 1.625 62.978 61.300 0.088 0.000 1.412 137 I CB -0.296 37.769 38.000 0.108 0.000 1.076 137 I HN 0.760 nan 8.210 nan 0.000 0.432 138 S N -0.084 115.658 115.700 0.070 0.000 2.607 138 S HA 0.006 4.475 4.470 -0.002 0.000 0.224 138 S C 1.032 175.688 174.600 0.093 0.000 0.969 138 S CA 0.515 58.758 58.200 0.071 0.000 0.927 138 S CB -0.294 62.934 63.200 0.047 0.000 0.772 138 S HN 0.509 nan 8.310 nan 0.000 0.533 139 D N 1.441 121.907 120.400 0.109 0.000 2.433 139 D HA 0.070 4.709 4.640 -0.002 0.000 0.211 139 D C 0.588 177.024 176.300 0.226 0.000 1.114 139 D CA -0.076 54.020 54.000 0.160 0.000 0.837 139 D CB 0.255 41.115 40.800 0.100 0.000 0.984 139 D HN 0.487 nan 8.370 nan 0.000 0.505 140 R N 0.108 120.697 120.500 0.148 0.000 2.502 140 R HA 0.312 4.651 4.340 -0.002 0.000 0.292 140 R C 1.062 177.356 176.300 -0.011 0.000 0.998 140 R CA 1.119 57.267 56.100 0.080 0.000 1.056 140 R CB 0.176 30.517 30.300 0.068 0.000 0.939 140 R HN -0.033 nan 8.270 nan 0.000 0.411 141 G N 2.222 110.948 108.800 -0.123 0.000 2.195 141 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.224 141 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.224 141 G C 0.154 174.696 174.900 -0.596 0.000 0.990 141 G CA 0.155 45.036 45.100 -0.365 0.000 0.639 141 G HN 0.801 nan 8.290 nan 0.000 0.514 142 H N -0.487 118.599 119.070 0.027 0.000 2.777 142 H HA 0.350 4.905 4.556 -0.001 0.000 0.244 142 H C 1.573 176.916 175.328 0.025 0.000 1.185 142 H CA 0.390 56.453 56.048 0.024 0.000 0.945 142 H CB 0.296 30.073 29.762 0.025 0.000 1.994 142 H HN 0.208 nan 8.280 nan 0.000 0.638 143 V N 0.579 120.547 119.914 0.090 0.000 2.626 143 V HA -0.202 3.917 4.120 -0.002 0.000 0.252 143 V C 2.671 178.799 176.094 0.057 0.000 1.067 143 V CA 1.644 63.990 62.300 0.076 0.000 1.081 143 V CB -0.260 31.603 31.823 0.066 0.000 0.686 143 V HN 0.184 nan 8.190 nan 0.000 0.468 144 R N 1.554 122.078 120.500 0.039 0.000 2.073 144 R HA -0.119 4.221 4.340 -0.002 0.000 0.229 144 R C 2.635 178.953 176.300 0.029 0.000 1.120 144 R CA 1.840 57.948 56.100 0.013 0.000 0.967 144 R CB -0.812 29.487 30.300 -0.001 0.000 0.862 144 R HN 0.618 nan 8.270 nan 0.000 0.436 145 S N -0.209 115.527 115.700 0.061 0.000 2.382 145 S HA -0.115 4.354 4.470 -0.002 0.000 0.228 145 S C 2.069 176.711 174.600 0.070 0.000 1.027 145 S CA 1.321 59.561 58.200 0.066 0.000 0.991 145 S CB -0.453 62.799 63.200 0.087 0.000 0.823 145 S HN 0.375 nan 8.310 nan 0.000 0.469 146 I N 1.148 121.765 120.570 0.078 0.000 2.202 146 I HA -0.111 4.058 4.170 -0.002 0.000 0.242 146 I C 2.492 178.667 176.117 0.097 0.000 1.091 146 I CA 1.126 62.478 61.300 0.087 0.000 1.368 146 I CB -0.515 37.532 38.000 0.080 0.000 1.058 146 I HN 0.234 nan 8.210 nan 0.000 0.410 147 V N 0.751 120.703 119.914 0.062 0.000 2.392 147 V HA -0.290 3.829 4.120 -0.002 0.000 0.249 147 V C 1.650 177.790 176.094 0.076 0.000 1.059 147 V CA 1.825 64.152 62.300 0.045 0.000 1.051 147 V CB -0.677 31.119 31.823 -0.044 0.000 0.658 147 V HN 0.399 nan 8.190 nan 0.000 0.455 148 D N -0.024 120.407 120.400 0.052 0.000 2.378 148 D HA -0.054 4.585 4.640 -0.002 0.000 0.227 148 D C 1.542 177.906 176.300 0.106 0.000 1.012 148 D CA 0.446 54.480 54.000 0.057 0.000 0.905 148 D CB -0.209 40.609 40.800 0.031 0.000 0.895 148 D HN 0.395 nan 8.370 nan 0.000 0.532 149 N N -0.572 118.218 118.700 0.149 0.000 2.299 149 N HA -0.046 4.693 4.740 -0.002 0.000 0.187 149 N C 0.061 175.702 175.510 0.218 0.000 1.099 149 N CA -0.128 53.013 53.050 0.151 0.000 0.867 149 N CB 0.250 38.823 38.487 0.143 0.000 0.974 149 N HN 0.322 nan 8.380 nan 0.000 0.477 150 W N 3.944 125.283 121.300 0.066 0.000 2.303 150 W HA 0.089 4.748 4.660 -0.002 0.000 0.318 150 W C -1.357 175.222 176.519 0.100 0.000 1.362 150 W CA -1.367 56.032 57.345 0.091 0.000 1.234 150 W CB 1.117 30.661 29.460 0.141 0.000 1.248 150 W HN 0.066 nan 8.180 nan 0.000 0.546 151 P HA -0.209 nan 4.420 nan 0.000 0.211 151 P C -0.366 176.803 177.300 -0.219 0.000 1.179 151 P CA 1.613 64.496 63.100 -0.362 0.000 0.910 151 P CB 0.005 31.400 31.700 -0.508 0.000 0.785 152 E N 1.250 121.246 120.200 -0.340 0.000 2.415 152 E HA 0.020 4.369 4.350 -0.002 0.000 0.263 152 E C 0.619 177.346 176.600 0.212 0.000 0.995 152 E CA 0.113 56.504 56.400 -0.015 0.000 0.915 152 E CB -0.353 29.386 29.700 0.065 0.000 0.951 152 E HN 0.428 nan 8.360 nan 0.000 0.449 153 N N 2.239 121.064 118.700 0.208 0.000 2.203 153 N HA -0.056 4.683 4.740 -0.002 0.000 0.207 153 N C -0.072 175.635 175.510 0.328 0.000 1.130 153 N CA -0.135 53.125 53.050 0.350 0.000 0.861 153 N CB 0.469 39.105 38.487 0.250 0.000 1.005 153 N HN 0.475 nan 8.380 nan 0.000 0.507 154 H N 1.467 120.544 119.070 0.011 0.000 2.535 154 H HA 0.263 4.818 4.556 -0.002 0.000 0.232 154 H C -0.792 174.389 175.328 -0.246 0.000 1.405 154 H CA -0.306 55.702 56.048 -0.066 0.000 1.224 154 H CB 0.417 30.184 29.762 0.008 0.000 1.763 154 H HN -0.157 nan 8.280 nan 0.000 0.529 155 V N 2.576 122.080 119.914 -0.683 0.000 2.715 155 V HA 0.028 4.147 4.120 -0.002 0.000 0.299 155 V C 1.124 177.001 176.094 -0.361 0.000 1.054 155 V CA 0.297 62.257 62.300 -0.568 0.000 1.077 155 V CB 1.586 32.855 31.823 -0.924 0.000 0.972 155 V HN 0.474 nan 8.190 nan 0.000 0.484 156 K N 2.121 122.435 120.400 -0.143 0.000 2.474 156 K HA 0.421 4.740 4.320 -0.002 0.000 0.204 156 K C 0.175 176.776 176.600 0.001 0.000 1.220 156 K CA 0.485 56.736 56.287 -0.059 0.000 0.966 156 K CB 1.496 34.004 32.500 0.013 0.000 1.049 156 K HN 0.697 nan 8.250 nan 0.000 0.554 157 A N 1.327 124.165 122.820 0.030 0.000 2.374 157 A HA 0.645 4.964 4.320 -0.002 0.000 0.305 157 A C -0.827 176.782 177.584 0.042 0.000 1.053 157 A CA -0.535 51.582 52.037 0.133 0.000 0.726 157 A CB 1.568 20.794 19.000 0.378 0.000 1.229 157 A HN -0.117 nan 8.150 nan 0.000 0.431 158 V N 1.979 121.911 119.914 0.029 0.000 2.680 158 V HA 0.637 4.756 4.120 -0.002 0.000 0.309 158 V C -0.575 175.475 176.094 -0.073 0.000 1.052 158 V CA -0.596 61.664 62.300 -0.066 0.000 0.908 158 V CB 1.868 33.646 31.823 -0.074 0.000 1.001 158 V HN 0.673 nan 8.190 nan 0.000 0.431 159 V N 4.571 124.388 119.914 -0.161 0.000 2.447 159 V HA 0.482 4.601 4.120 -0.002 0.000 0.292 159 V C -0.466 175.502 176.094 -0.211 0.000 1.021 159 V CA -0.511 61.680 62.300 -0.182 0.000 0.850 159 V CB 1.864 33.549 31.823 -0.231 0.000 1.005 159 V HN 0.617 nan 8.190 nan 0.000 0.426 160 V N 4.791 124.572 119.914 -0.221 0.000 2.715 160 V HA 0.881 5.000 4.120 -0.002 0.000 0.310 160 V C -0.115 175.935 176.094 -0.074 0.000 1.054 160 V CA 0.200 62.358 62.300 -0.237 0.000 0.928 160 V CB 2.438 34.058 31.823 -0.338 0.000 1.007 160 V HN 0.979 nan 8.190 nan 0.000 0.437 161 T N 2.344 116.789 114.554 -0.182 0.000 2.843 161 T HA 0.425 4.774 4.350 -0.002 0.000 0.302 161 T C -0.556 173.761 174.700 -0.638 0.000 1.232 161 T CA 0.144 62.027 62.100 -0.361 0.000 1.009 161 T CB 1.816 70.527 68.868 -0.262 0.000 1.254 161 T HN 0.888 nan 8.240 nan 0.000 0.504 162 D N -0.052 119.756 120.400 -0.988 0.000 2.500 162 D HA 0.244 4.883 4.640 -0.002 0.000 0.217 162 D C 1.310 177.394 176.300 -0.359 0.000 1.159 162 D CA 0.770 54.404 54.000 -0.611 0.000 0.828 162 D CB -0.197 40.230 40.800 -0.621 0.000 1.039 162 D HN 1.182 nan 8.370 nan 0.000 0.512 163 G N 1.068 109.662 108.800 -0.343 0.000 2.160 163 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.251 163 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.251 163 G C 0.656 175.469 174.900 -0.145 0.000 1.008 163 G CA 0.467 45.453 45.100 -0.190 0.000 0.724 163 G HN 0.438 nan 8.290 nan 0.000 0.514 164 E N -0.780 119.322 120.200 -0.163 0.000 2.385 164 E HA 0.095 4.444 4.350 -0.002 0.000 0.194 164 E C 1.729 178.291 176.600 -0.063 0.000 1.013 164 E CA 0.012 56.353 56.400 -0.097 0.000 0.866 164 E CB 0.158 29.814 29.700 -0.073 0.000 0.832 164 E HN 0.364 nan 8.360 nan 0.000 0.500 165 R N 1.364 121.829 120.500 -0.060 0.000 2.647 165 R HA 0.142 4.481 4.340 -0.002 0.000 0.295 165 R C -0.730 175.538 176.300 -0.054 0.000 1.267 165 R CA -0.284 55.792 56.100 -0.040 0.000 1.386 165 R CB 0.167 30.464 30.300 -0.005 0.000 1.309 165 R HN -0.005 nan 8.270 nan 0.000 0.692 166 I N 3.992 124.520 120.570 -0.071 0.000 2.818 166 I HA -0.085 4.084 4.170 -0.002 0.000 0.285 166 I C 1.470 177.539 176.117 -0.080 0.000 1.160 166 I CA 0.924 62.175 61.300 -0.083 0.000 1.370 166 I CB -1.323 36.625 38.000 -0.086 0.000 1.440 166 I HN 0.474 nan 8.210 nan 0.000 0.555 167 L N 4.717 125.890 121.223 -0.083 0.000 7.010 167 L HA -0.285 4.054 4.340 -0.002 0.000 0.053 167 L C 1.378 178.206 176.870 -0.070 0.000 1.604 167 L CA 1.242 56.029 54.840 -0.088 0.000 1.640 167 L CB -1.562 40.431 42.059 -0.111 0.000 2.749 167 L HN 0.659 nan 8.230 nan 0.000 1.088 168 G N -0.721 108.036 108.800 -0.072 0.000 3.518 168 G HA2 0.419 4.378 3.960 -0.002 0.000 0.273 168 G HA3 0.419 4.378 3.960 -0.002 0.000 0.273 168 G C 0.594 175.460 174.900 -0.056 0.000 1.199 168 G CA -0.156 44.908 45.100 -0.061 0.000 0.899 168 G HN 0.201 nan 8.290 nan 0.000 0.533 169 L N 0.095 121.284 121.223 -0.057 0.000 2.585 169 L HA 0.375 4.714 4.340 -0.002 0.000 0.226 169 L C 1.655 178.499 176.870 -0.044 0.000 1.113 169 L CA 0.587 55.398 54.840 -0.048 0.000 0.876 169 L CB -0.685 41.345 42.059 -0.049 0.000 1.072 169 L HN 0.401 nan 8.230 nan 0.000 0.468 170 G N -0.300 108.471 108.800 -0.048 0.000 2.632 170 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.224 170 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.224 170 G C -0.360 174.509 174.900 -0.053 0.000 1.341 170 G CA -0.209 44.863 45.100 -0.048 0.000 0.880 170 G HN 0.157 nan 8.290 nan 0.000 0.566 171 D N 0.772 121.137 120.400 -0.058 0.000 2.349 171 D HA 0.276 4.915 4.640 -0.002 0.000 0.266 171 D C 1.436 177.700 176.300 -0.061 0.000 1.293 171 D CA 0.122 54.081 54.000 -0.067 0.000 0.926 171 D CB 0.238 40.991 40.800 -0.078 0.000 1.090 171 D HN 0.402 nan 8.370 nan 0.000 0.502 172 L N 3.229 124.426 121.223 -0.043 0.000 2.766 172 L HA 0.240 4.579 4.340 -0.002 0.000 0.242 172 L C 1.685 178.582 176.870 0.044 0.000 1.136 172 L CA 0.078 54.921 54.840 0.004 0.000 0.933 172 L CB -0.061 42.019 42.059 0.035 0.000 1.241 172 L HN 0.655 nan 8.230 nan 0.000 0.522 173 G N 0.863 109.668 108.800 0.008 0.000 2.596 173 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.295 173 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.295 173 G C 0.791 175.735 174.900 0.074 0.000 1.240 173 G CA 0.234 45.376 45.100 0.070 0.000 0.985 173 G HN -0.099 nan 8.290 nan 0.000 0.555 174 V N 0.519 120.473 119.914 0.068 0.000 2.720 174 V HA -0.119 4.000 4.120 -0.002 0.000 0.256 174 V C 2.255 178.467 176.094 0.198 0.000 1.082 174 V CA 2.495 64.811 62.300 0.026 0.000 1.101 174 V CB -0.775 30.927 31.823 -0.202 0.000 0.693 174 V HN 0.534 nan 8.190 nan 0.000 0.479 175 Y N 0.534 120.852 120.300 0.030 0.000 2.680 175 Y HA 0.047 4.596 4.550 -0.002 0.000 0.303 175 Y C 1.745 177.531 175.900 -0.190 0.000 1.166 175 Y CA -0.288 57.843 58.100 0.052 0.000 1.344 175 Y CB -0.103 38.427 38.460 0.116 0.000 1.002 175 Y HN 0.424 nan 8.280 nan 0.000 0.537 179 I N 1.426 121.903 120.570 -0.155 0.000 2.364 179 I HA 0.077 4.246 4.170 -0.002 0.000 0.241 179 I C -0.393 175.684 176.117 -0.067 0.000 1.082 179 I CA 0.749 61.996 61.300 -0.089 0.000 1.401 179 I CB -1.298 36.631 38.000 -0.118 0.000 1.126 179 I HN -0.065 nan 8.210 nan 0.000 0.429 180 P HA -0.082 nan 4.420 nan 0.000 0.215 180 P C 2.254 179.497 177.300 -0.096 0.000 1.153 180 P CA 1.072 64.091 63.100 -0.136 0.000 0.853 180 P CB 0.053 31.641 31.700 -0.187 0.000 0.788 181 V N 0.355 120.236 119.914 -0.055 0.000 2.252 181 V HA -0.244 3.875 4.120 -0.002 0.000 0.249 181 V C 2.617 178.744 176.094 0.056 0.000 1.056 181 V CA 2.707 65.010 62.300 0.006 0.000 1.022 181 V CB -1.838 30.032 31.823 0.077 0.000 0.641 181 V HN 0.190 nan 8.190 nan 0.000 0.445 182 G N -1.128 107.732 108.800 0.100 0.000 2.450 182 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.220 182 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.220 182 G C 1.648 176.648 174.900 0.167 0.000 1.130 182 G CA 1.157 46.362 45.100 0.176 0.000 0.760 182 G HN 0.434 nan 8.290 nan 0.000 0.557 183 K N -0.114 120.348 120.400 0.103 0.000 2.062 183 K HA 0.221 4.540 4.320 -0.002 0.000 0.205 183 K C 2.442 179.069 176.600 0.045 0.000 1.051 183 K CA 0.467 56.832 56.287 0.130 0.000 0.941 183 K CB -0.396 32.077 32.500 -0.045 0.000 0.719 183 K HN 0.287 nan 8.250 nan 0.000 0.440 184 L N -0.050 121.084 121.223 -0.149 0.000 2.201 184 L HA -0.220 4.119 4.340 -0.002 0.000 0.212 184 L C 2.411 179.277 176.870 -0.006 0.000 1.105 184 L CA 0.680 55.346 54.840 -0.290 0.000 0.775 184 L CB -0.343 41.573 42.059 -0.238 0.000 0.913 184 L HN 0.388 nan 8.230 nan 0.000 0.440 185 C N 0.295 119.659 119.300 0.106 0.000 2.429 185 C HA -0.152 4.307 4.460 -0.002 0.000 0.277 185 C C 2.633 177.751 174.990 0.214 0.000 1.262 185 C CA 0.777 59.947 59.018 0.253 0.000 1.733 185 C CB -0.707 27.181 27.740 0.247 0.000 2.010 185 C HN 0.452 nan 8.230 nan 0.000 0.483 186 L N -0.855 120.444 121.223 0.126 0.000 2.217 186 L HA -0.059 4.280 4.340 -0.002 0.000 0.211 186 L C 2.480 179.369 176.870 0.031 0.000 1.107 186 L CA 1.038 55.891 54.840 0.023 0.000 0.783 186 L CB -0.887 41.134 42.059 -0.063 0.000 0.919 186 L HN 0.285 nan 8.230 nan 0.000 0.442 187 Y N 1.033 121.287 120.300 -0.076 0.000 2.053 187 Y HA -0.287 4.262 4.550 -0.002 0.000 0.277 187 Y C 2.898 178.692 175.900 -0.176 0.000 1.159 187 Y CA 1.681 59.709 58.100 -0.119 0.000 1.125 187 Y CB -1.174 37.269 38.460 -0.029 0.000 0.969 187 Y HN 0.153 nan 8.280 nan 0.000 0.492 188 T N -0.108 114.436 114.554 -0.016 0.000 2.668 188 T HA -0.149 4.200 4.350 -0.002 0.000 0.262 188 T C 2.037 176.576 174.700 -0.267 0.000 1.045 188 T CA 1.598 63.516 62.100 -0.304 0.000 1.152 188 T CB -0.841 67.557 68.868 -0.783 0.000 0.864 188 T HN 0.355 nan 8.240 nan 0.000 0.419 189 A N -0.464 122.267 122.820 -0.147 0.000 2.248 189 A HA 0.035 4.354 4.320 -0.002 0.000 0.210 189 A C 2.258 179.792 177.584 -0.084 0.000 1.174 189 A CA 0.835 52.847 52.037 -0.041 0.000 0.750 189 A CB -0.926 18.124 19.000 0.083 0.000 0.780 189 A HN 0.630 nan 8.150 nan 0.000 0.478 190 C N -3.369 115.857 119.300 -0.123 0.000 2.426 190 C HA 0.521 4.980 4.460 -0.002 0.000 0.436 190 C C 2.526 177.424 174.990 -0.154 0.000 1.380 190 C CA 0.544 59.465 59.018 -0.161 0.000 2.446 190 C CB -0.070 27.526 27.740 -0.241 0.000 2.794 190 C HN 0.637 nan 8.230 nan 0.000 0.559 191 A N -0.363 122.358 122.820 -0.164 0.000 2.431 191 A HA 0.509 4.828 4.320 -0.002 0.000 0.239 191 A C 1.469 178.980 177.584 -0.121 0.000 1.230 191 A CA 1.090 53.032 52.037 -0.158 0.000 0.928 191 A CB -0.554 18.313 19.000 -0.221 0.000 1.006 191 A HN 1.265 nan 8.150 nan 0.000 0.520 192 G N -0.163 108.577 108.800 -0.100 0.000 2.179 192 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.257 192 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.257 192 G C 0.134 175.004 174.900 -0.050 0.000 1.010 192 G CA 0.475 45.552 45.100 -0.039 0.000 0.736 192 G HN 0.426 nan 8.290 nan 0.000 0.513 193 I N 0.059 120.556 120.570 -0.123 0.000 2.836 193 I HA 0.208 4.377 4.170 -0.002 0.000 0.285 193 I C 1.475 177.458 176.117 -0.222 0.000 1.174 193 I CA -0.066 61.165 61.300 -0.114 0.000 1.405 193 I CB 0.442 38.400 38.000 -0.070 0.000 1.385 193 I HN 0.125 nan 8.210 nan 0.000 0.594 194 R N 6.362 126.750 120.500 -0.187 0.000 2.316 194 R HA 0.111 4.450 4.340 -0.002 0.000 0.314 194 R C -1.597 174.470 176.300 -0.388 0.000 1.069 194 R CA -1.193 54.687 56.100 -0.367 0.000 0.959 194 R CB 0.237 30.475 30.300 -0.103 0.000 0.987 194 R HN 0.381 nan 8.270 nan 0.000 0.446 195 P HA -0.241 nan 4.420 nan 0.000 0.216 195 P C 0.454 177.673 177.300 -0.134 0.000 1.154 195 P CA 1.428 64.303 63.100 -0.375 0.000 0.865 195 P CB 0.150 31.580 31.700 -0.450 0.000 0.789 196 D N -1.843 118.492 120.400 -0.109 0.000 2.349 196 D HA -0.060 4.579 4.640 -0.002 0.000 0.224 196 D C 1.471 177.788 176.300 0.029 0.000 1.029 196 D CA 0.368 54.368 54.000 -0.000 0.000 0.879 196 D CB -0.407 40.402 40.800 0.015 0.000 0.906 196 D HN 0.134 nan 8.370 nan 0.000 0.528 197 R N -0.831 119.666 120.500 -0.005 0.000 2.397 197 R HA 0.270 4.609 4.340 -0.002 0.000 0.241 197 R C -0.258 176.039 176.300 -0.005 0.000 0.914 197 R CA -0.051 56.053 56.100 0.007 0.000 1.071 197 R CB 0.436 30.752 30.300 0.027 0.000 1.116 197 R HN 0.094 nan 8.270 nan 0.000 0.524 198 C N 0.439 119.746 119.300 0.012 0.000 2.397 198 C HA 0.663 5.122 4.460 -0.002 0.000 0.343 198 C C -0.939 174.041 174.990 -0.015 0.000 1.188 198 C CA -1.035 57.982 59.018 -0.002 0.000 1.992 198 C CB 1.222 28.958 27.740 -0.006 0.000 2.358 198 C HN 0.298 nan 8.230 nan 0.000 0.518 199 L N 4.328 125.471 121.223 -0.133 0.000 2.611 199 L HA 0.546 4.885 4.340 -0.002 0.000 0.263 199 L C -2.928 173.737 176.870 -0.341 0.000 0.969 199 L CA -1.532 53.120 54.840 -0.313 0.000 0.894 199 L CB 1.408 43.172 42.059 -0.493 0.000 1.229 199 L HN 0.403 nan 8.230 nan 0.000 0.416 200 P HA 0.516 nan 4.420 nan 0.000 0.284 200 P C -1.179 175.872 177.300 -0.415 0.000 1.253 200 P CA -0.279 62.636 63.100 -0.309 0.000 0.800 200 P CB 1.806 33.369 31.700 -0.228 0.000 0.961 201 V N 2.204 121.889 119.914 -0.381 0.000 2.962 201 V HA 0.541 4.660 4.120 -0.002 0.000 0.313 201 V C -0.548 175.290 176.094 -0.426 0.000 1.099 201 V CA -0.514 61.521 62.300 -0.443 0.000 0.971 201 V CB 2.596 34.174 31.823 -0.409 0.000 1.028 201 V HN 0.711 nan 8.190 nan 0.000 0.430 202 C N 4.572 123.603 119.300 -0.449 0.000 2.446 202 C HA 0.730 5.189 4.460 -0.002 0.000 0.329 202 C C -0.799 174.026 174.990 -0.275 0.000 1.166 202 C CA -0.370 58.447 59.018 -0.335 0.000 1.341 202 C CB 0.058 27.644 27.740 -0.257 0.000 1.970 202 C HN 0.752 nan 8.230 nan 0.000 0.452 203 I N 4.600 125.005 120.570 -0.276 0.000 2.312 203 I HA 0.310 4.479 4.170 -0.002 0.000 0.290 203 I C -0.159 175.909 176.117 -0.082 0.000 1.008 203 I CA 0.383 61.564 61.300 -0.197 0.000 1.226 203 I CB 1.119 38.991 38.000 -0.213 0.000 1.371 203 I HN 0.603 nan 8.210 nan 0.000 0.468 204 D N 5.738 126.123 120.400 -0.026 0.000 2.412 204 D HA 0.356 4.995 4.640 -0.002 0.000 0.224 204 D C 0.571 176.890 176.300 0.032 0.000 1.093 204 D CA -0.447 53.555 54.000 0.003 0.000 0.850 204 D CB 1.078 41.881 40.800 0.006 0.000 1.046 204 D HN 0.343 nan 8.370 nan 0.000 0.507 205 V N 1.588 121.528 119.914 0.045 0.000 3.427 205 V HA 0.697 4.816 4.120 -0.002 0.000 0.305 205 V C 1.001 177.108 176.094 0.021 0.000 1.412 205 V CA 0.203 62.542 62.300 0.066 0.000 1.086 205 V CB -0.496 31.402 31.823 0.125 0.000 0.964 205 V HN 0.698 nan 8.190 nan 0.000 0.439 206 G N -0.399 108.407 108.800 0.009 0.000 2.343 206 G HA2 0.295 4.254 3.960 -0.002 0.000 0.562 206 G HA3 0.295 4.254 3.960 -0.002 0.000 0.562 206 G C -0.597 174.285 174.900 -0.029 0.000 1.269 206 G CA -0.010 45.089 45.100 -0.001 0.000 1.011 206 G HN 0.848 nan 8.290 nan 0.000 0.498 207 T N -1.316 113.197 114.554 -0.068 0.000 2.932 207 T HA 0.581 4.930 4.350 -0.002 0.000 0.318 207 T C -0.518 174.108 174.700 -0.124 0.000 1.265 207 T CA 0.269 62.303 62.100 -0.111 0.000 1.036 207 T CB 1.762 70.524 68.868 -0.176 0.000 1.209 207 T HN 0.395 nan 8.240 nan 0.000 0.484 208 D N 1.564 121.896 120.400 -0.113 0.000 2.367 208 D HA 0.080 4.719 4.640 -0.002 0.000 0.207 208 D C 0.695 176.930 176.300 -0.109 0.000 1.034 208 D CA 0.112 54.054 54.000 -0.097 0.000 0.861 208 D CB 0.117 40.870 40.800 -0.079 0.000 0.943 208 D HN 0.501 nan 8.370 nan 0.000 0.515 209 N N 2.399 121.016 118.700 -0.138 0.000 2.399 209 N HA -0.087 4.652 4.740 -0.002 0.000 0.284 209 N C 1.259 176.675 175.510 -0.155 0.000 1.283 209 N CA -0.111 52.855 53.050 -0.140 0.000 0.972 209 N CB 0.219 38.610 38.487 -0.161 0.000 1.328 209 N HN -0.105 nan 8.380 nan 0.000 0.486 210 I N 3.140 123.645 120.570 -0.109 0.000 2.143 210 I HA -0.356 3.813 4.170 -0.002 0.000 0.245 210 I C 2.238 178.290 176.117 -0.108 0.000 1.068 210 I CA 1.389 62.631 61.300 -0.096 0.000 1.326 210 I CB -1.945 36.014 38.000 -0.067 0.000 1.028 210 I HN 0.571 nan 8.210 nan 0.000 0.412 211 A N 1.299 124.058 122.820 -0.102 0.000 1.851 211 A HA -0.184 4.135 4.320 -0.002 0.000 0.216 211 A C 2.346 179.850 177.584 -0.132 0.000 1.195 211 A CA 1.884 53.868 52.037 -0.088 0.000 0.622 211 A CB -1.039 17.926 19.000 -0.057 0.000 0.831 211 A HN 0.497 nan 8.150 nan 0.000 0.444 212 L N -0.872 120.206 121.223 -0.241 0.000 2.275 212 L HA -0.073 4.266 4.340 -0.002 0.000 0.215 212 L C 2.255 178.873 176.870 -0.421 0.000 1.119 212 L CA 0.525 55.110 54.840 -0.425 0.000 0.790 212 L CB -0.688 40.863 42.059 -0.847 0.000 0.919 212 L HN 0.304 nan 8.230 nan 0.000 0.443 213 L N 0.815 121.862 121.223 -0.293 0.000 2.362 213 L HA -0.136 4.203 4.340 -0.002 0.000 0.219 213 L C 2.501 179.344 176.870 -0.045 0.000 1.134 213 L CA 1.093 55.862 54.840 -0.119 0.000 0.807 213 L CB -0.186 41.805 42.059 -0.112 0.000 0.927 213 L HN 0.430 nan 8.230 nan 0.000 0.447 214 K N -1.989 118.367 120.400 -0.074 0.000 2.355 214 K HA 0.073 4.392 4.320 -0.002 0.000 0.198 214 K C 0.315 176.884 176.600 -0.052 0.000 1.039 214 K CA -0.283 55.954 56.287 -0.082 0.000 1.075 214 K CB 0.284 32.741 32.500 -0.072 0.000 0.870 214 K HN -0.063 nan 8.250 nan 0.000 0.540 215 D N 3.179 123.586 120.400 0.011 0.000 2.351 215 D HA 0.084 4.723 4.640 -0.002 0.000 0.251 215 D C -1.560 174.829 176.300 0.149 0.000 1.137 215 D CA -2.079 51.959 54.000 0.064 0.000 0.879 215 D CB 1.824 42.690 40.800 0.110 0.000 1.181 215 D HN -0.003 nan 8.370 nan 0.000 0.448 216 P HA 0.004 nan 4.420 nan 0.000 0.235 216 P C 1.075 178.439 177.300 0.107 0.000 1.177 216 P CA 0.270 63.355 63.100 -0.026 0.000 0.785 216 P CB 0.148 31.688 31.700 -0.267 0.000 0.885 217 F N -1.490 118.600 119.950 0.233 0.000 2.743 217 F HA 0.154 4.680 4.527 -0.002 0.000 0.297 217 F C 1.671 177.620 175.800 0.248 0.000 1.131 217 F CA -1.450 56.671 58.000 0.201 0.000 1.426 217 F CB -1.422 37.703 39.000 0.207 0.000 1.116 217 F HN -0.137 nan 8.300 nan 0.000 0.583 221 L N 0.340 121.482 121.223 -0.135 0.000 2.490 221 L HA 0.272 4.611 4.340 -0.002 0.000 0.274 221 L C -0.105 176.747 176.870 -0.031 0.000 1.201 221 L CA 0.049 54.851 54.840 -0.064 0.000 0.869 221 L CB -0.076 41.983 42.059 -0.000 0.000 1.123 221 L HN 0.490 nan 8.230 nan 0.000 0.484 222 Y N 4.314 124.659 120.300 0.075 0.000 2.724 222 Y HA 0.326 4.876 4.550 -0.001 0.000 0.332 222 Y C 0.396 176.288 175.900 -0.014 0.000 1.276 222 Y CA -0.295 57.820 58.100 0.025 0.000 1.597 222 Y CB -0.058 38.409 38.460 0.012 0.000 1.584 222 Y HN 0.612 nan 8.280 nan 0.000 0.478 223 Q N 0.017 119.872 119.800 0.092 0.000 2.633 223 Q HA 0.430 4.769 4.340 -0.002 0.000 0.289 223 Q C -1.450 174.546 176.000 -0.007 0.000 0.940 223 Q CA -1.430 54.398 55.803 0.041 0.000 0.785 223 Q CB 1.430 30.193 28.738 0.043 0.000 1.467 223 Q HN 0.049 nan 8.270 nan 0.000 0.401 224 K N 0.929 121.319 120.400 -0.017 0.000 2.132 224 K HA 0.301 4.620 4.320 -0.002 0.000 0.240 224 K C -0.254 176.323 176.600 -0.038 0.000 1.036 224 K CA -0.462 55.801 56.287 -0.039 0.000 0.888 224 K CB 0.393 32.872 32.500 -0.035 0.000 1.071 224 K HN 0.517 nan 8.250 nan 0.000 0.502 225 R N 1.584 122.049 120.500 -0.059 0.000 2.442 225 R HA -0.013 4.326 4.340 -0.002 0.000 0.291 225 R C 0.029 176.288 176.300 -0.067 0.000 1.069 225 R CA -0.155 55.899 56.100 -0.077 0.000 1.022 225 R CB 0.334 30.563 30.300 -0.119 0.000 0.976 225 R HN 0.500 nan 8.270 nan 0.000 0.443 226 D N 2.410 122.780 120.400 -0.051 0.000 2.295 226 D HA 0.071 4.710 4.640 -0.002 0.000 0.248 226 D C 0.013 176.281 176.300 -0.054 0.000 1.154 226 D CA -0.247 53.746 54.000 -0.012 0.000 0.857 226 D CB 0.957 41.786 40.800 0.049 0.000 1.117 226 D HN 0.366 nan 8.370 nan 0.000 0.468 227 R N 1.447 121.932 120.500 -0.025 0.000 2.472 227 R HA 0.142 4.481 4.340 -0.002 0.000 0.279 227 R C 0.883 177.244 176.300 0.103 0.000 0.953 227 R CA -0.230 55.860 56.100 -0.016 0.000 1.088 227 R CB 0.532 30.812 30.300 -0.032 0.000 1.197 227 R HN 0.539 nan 8.270 nan 0.000 0.536 228 T N -1.434 113.187 114.554 0.112 0.000 2.667 228 T HA -0.098 4.251 4.350 -0.002 0.000 0.305 228 T C 1.306 176.113 174.700 0.179 0.000 1.022 228 T CA -0.347 61.826 62.100 0.122 0.000 0.995 228 T CB 0.893 69.819 68.868 0.095 0.000 1.026 228 T HN 0.123 nan 8.240 nan 0.000 0.527 229 Q N -0.052 119.833 119.800 0.141 0.000 2.443 229 Q HA -0.181 4.158 4.340 -0.002 0.000 0.213 229 Q C 1.920 178.017 176.000 0.162 0.000 0.982 229 Q CA 1.490 57.380 55.803 0.146 0.000 0.894 229 Q CB -0.340 28.459 28.738 0.100 0.000 0.947 229 Q HN 0.850 nan 8.270 nan 0.000 0.480 230 Q N -0.789 119.109 119.800 0.162 0.000 2.167 230 Q HA -0.167 4.172 4.340 -0.002 0.000 0.202 230 Q C 1.696 177.824 176.000 0.213 0.000 0.970 230 Q CA 1.312 57.209 55.803 0.156 0.000 0.855 230 Q CB -0.146 28.671 28.738 0.133 0.000 0.911 230 Q HN 0.499 nan 8.270 nan 0.000 0.438 231 Y N 2.206 122.585 120.300 0.131 0.000 2.114 231 Y HA -0.220 4.329 4.550 -0.001 0.000 0.284 231 Y C 1.636 177.674 175.900 0.230 0.000 1.143 231 Y CA 1.762 59.964 58.100 0.170 0.000 1.135 231 Y CB -0.251 38.325 38.460 0.193 0.000 0.980 231 Y HN 0.104 nan 8.280 nan 0.000 0.499 232 D N -0.277 120.207 120.400 0.139 0.000 2.144 232 D HA -0.187 4.452 4.640 -0.002 0.000 0.199 232 D C 1.622 177.977 176.300 0.092 0.000 0.984 232 D CA 1.670 55.739 54.000 0.115 0.000 0.834 232 D CB -0.441 40.501 40.800 0.236 0.000 0.955 232 D HN 0.474 nan 8.370 nan 0.000 0.465 233 D N 0.355 120.815 120.400 0.099 0.000 2.117 233 D HA -0.133 4.506 4.640 -0.002 0.000 0.197 233 D C 2.064 178.402 176.300 0.063 0.000 0.987 233 D CA 0.343 54.394 54.000 0.085 0.000 0.829 233 D CB -0.086 40.763 40.800 0.080 0.000 0.961 233 D HN 0.008 nan 8.370 nan 0.000 0.460 234 L N 0.287 121.537 121.223 0.046 0.000 1.994 234 L HA -0.125 4.214 4.340 -0.002 0.000 0.208 234 L C 2.040 178.927 176.870 0.028 0.000 1.071 234 L CA 1.340 56.201 54.840 0.035 0.000 0.745 234 L CB -0.500 41.585 42.059 0.044 0.000 0.892 234 L HN 0.123 nan 8.230 nan 0.000 0.431 235 I N -0.436 120.098 120.570 -0.061 0.000 2.361 235 I HA -0.258 3.911 4.170 -0.002 0.000 0.251 235 I C 2.154 178.296 176.117 0.041 0.000 1.133 235 I CA 1.132 62.416 61.300 -0.027 0.000 1.413 235 I CB -1.560 36.223 38.000 -0.361 0.000 1.073 235 I HN 0.315 nan 8.210 nan 0.000 0.424 236 D N 0.671 121.122 120.400 0.085 0.000 2.084 236 D HA -0.211 4.428 4.640 -0.002 0.000 0.194 236 D C 2.197 178.520 176.300 0.039 0.000 0.990 236 D CA 1.219 55.298 54.000 0.132 0.000 0.826 236 D CB -0.094 40.801 40.800 0.158 0.000 0.971 236 D HN 0.386 nan 8.370 nan 0.000 0.453 237 E N -0.962 119.267 120.200 0.048 0.000 2.153 237 E HA -0.148 4.201 4.350 -0.002 0.000 0.194 237 E C 0.838 177.452 176.600 0.024 0.000 0.988 237 E CA 0.055 56.472 56.400 0.029 0.000 0.811 237 E CB -0.058 29.664 29.700 0.036 0.000 0.746 237 E HN 0.170 nan 8.360 nan 0.000 0.466 241 A N 1.996 124.724 122.820 -0.154 0.000 1.908 241 A HA -0.126 4.193 4.320 -0.002 0.000 0.218 241 A C 1.902 179.372 177.584 -0.189 0.000 1.181 241 A CA 1.696 53.657 52.037 -0.127 0.000 0.627 241 A CB -0.614 18.348 19.000 -0.063 0.000 0.818 241 A HN 0.332 nan 8.150 nan 0.000 0.445 242 I N 0.569 120.978 120.570 -0.269 0.000 2.099 242 I HA -0.226 3.943 4.170 -0.002 0.000 0.239 242 I C 2.921 178.909 176.117 -0.216 0.000 1.066 242 I CA 2.389 63.530 61.300 -0.265 0.000 1.324 242 I CB -1.694 36.065 38.000 -0.403 0.000 1.037 242 I HN 0.590 nan 8.210 nan 0.000 0.401 243 T N -1.863 112.555 114.554 -0.226 0.000 2.929 243 T HA -0.154 4.195 4.350 -0.002 0.000 0.271 243 T C 1.391 176.047 174.700 -0.074 0.000 1.085 243 T CA 1.443 63.477 62.100 -0.110 0.000 1.125 243 T CB -0.341 68.502 68.868 -0.040 0.000 0.874 243 T HN 0.179 nan 8.240 nan 0.000 0.494 244 D N 0.847 121.184 120.400 -0.105 0.000 2.123 244 D HA 0.040 4.679 4.640 -0.002 0.000 0.200 244 D C 2.323 178.551 176.300 -0.120 0.000 0.976 244 D CA 0.792 54.742 54.000 -0.084 0.000 0.831 244 D CB -0.275 40.479 40.800 -0.078 0.000 0.974 244 D HN 0.339 nan 8.370 nan 0.000 0.469 245 R N -0.757 119.604 120.500 -0.232 0.000 2.075 245 R HA -0.023 4.316 4.340 -0.002 0.000 0.226 245 R C 1.465 177.581 176.300 -0.307 0.000 1.114 245 R CA 0.950 56.831 56.100 -0.366 0.000 0.972 245 R CB 0.013 29.897 30.300 -0.693 0.000 0.869 245 R HN 0.334 nan 8.270 nan 0.000 0.437 246 Y N -1.234 119.031 120.300 -0.058 0.000 2.462 246 Y HA 0.302 4.851 4.550 -0.002 0.000 0.253 246 Y C 0.660 176.498 175.900 -0.103 0.000 1.095 246 Y CA -0.168 57.879 58.100 -0.088 0.000 1.283 246 Y CB 1.458 39.862 38.460 -0.093 0.000 1.138 246 Y HN 0.260 nan 8.280 nan 0.000 0.522 247 G N 0.447 109.275 108.800 0.047 0.000 2.697 247 G HA2 -0.125 3.834 3.960 -0.002 0.000 0.684 247 G HA3 -0.125 3.834 3.960 -0.002 0.000 0.684 247 G C -0.092 174.811 174.900 0.006 0.000 1.274 247 G CA -0.888 44.219 45.100 0.012 0.000 0.806 247 G HN 0.004 nan 8.290 nan 0.000 0.644 248 R N 0.599 121.102 120.500 0.005 0.000 2.170 248 R HA -0.146 4.193 4.340 -0.002 0.000 0.242 248 R C 1.921 178.221 176.300 0.001 0.000 1.145 248 R CA 1.886 58.002 56.100 0.027 0.000 0.984 248 R CB -0.116 30.177 30.300 -0.011 0.000 0.869 248 R HN 0.699 nan 8.270 nan 0.000 0.455 249 N N -0.953 117.723 118.700 -0.041 0.000 2.251 249 N HA -0.012 4.727 4.740 -0.002 0.000 0.217 249 N C -0.585 174.910 175.510 -0.025 0.000 1.124 249 N CA -0.142 52.871 53.050 -0.062 0.000 0.843 249 N CB 0.134 38.564 38.487 -0.095 0.000 1.024 249 N HN -0.247 nan 8.380 nan 0.000 0.501 250 T N 1.490 116.035 114.554 -0.014 0.000 2.902 250 T HA -0.000 4.349 4.350 -0.002 0.000 0.301 250 T C 0.349 175.053 174.700 0.007 0.000 1.012 250 T CA -0.301 61.792 62.100 -0.012 0.000 1.151 250 T CB 0.663 69.523 68.868 -0.015 0.000 0.946 250 T HN 0.241 nan 8.240 nan 0.000 0.542 251 L N 4.498 125.745 121.223 0.040 0.000 2.416 251 L HA 0.382 4.721 4.340 -0.002 0.000 0.272 251 L C -0.403 176.533 176.870 0.110 0.000 1.161 251 L CA 0.060 54.965 54.840 0.109 0.000 0.845 251 L CB 0.301 42.449 42.059 0.150 0.000 1.119 251 L HN 0.682 nan 8.230 nan 0.000 0.464 252 I N 5.251 125.909 120.570 0.148 0.000 2.521 252 I HA 0.166 4.335 4.170 -0.002 0.000 0.277 252 I C -0.260 175.937 176.117 0.134 0.000 1.054 252 I CA -0.295 61.044 61.300 0.065 0.000 1.117 252 I CB 1.678 39.636 38.000 -0.070 0.000 1.217 252 I HN 0.581 nan 8.210 nan 0.000 0.469 253 Q N 6.411 126.255 119.800 0.074 0.000 2.349 253 Q HA 0.351 4.690 4.340 -0.002 0.000 0.254 253 Q C -1.295 174.574 176.000 -0.218 0.000 0.980 253 Q CA -0.481 55.215 55.803 -0.179 0.000 0.924 253 Q CB 0.786 29.493 28.738 -0.051 0.000 1.209 253 Q HN 0.415 nan 8.270 nan 0.000 0.445 254 F N 3.018 122.754 119.950 -0.358 0.000 2.456 254 F HA 0.202 4.728 4.527 -0.002 0.000 0.358 254 F C 0.399 176.089 175.800 -0.183 0.000 1.095 254 F CA 0.240 58.100 58.000 -0.233 0.000 1.216 254 F CB 1.121 39.924 39.000 -0.329 0.000 1.125 254 F HN 0.618 nan 8.300 nan 0.000 0.549 255 E N 2.175 122.478 120.200 0.172 0.000 2.292 255 E HA 0.274 4.623 4.350 -0.002 0.000 0.272 255 E C -1.226 175.508 176.600 0.223 0.000 0.881 255 E CA -0.604 55.853 56.400 0.095 0.000 0.754 255 E CB 0.996 30.654 29.700 -0.069 0.000 1.201 255 E HN 0.447 nan 8.360 nan 0.000 0.425 256 D N 2.643 123.119 120.400 0.125 0.000 2.735 256 D HA -0.225 4.414 4.640 -0.002 0.000 0.235 256 D C -0.832 175.531 176.300 0.104 0.000 1.175 256 D CA 1.011 55.054 54.000 0.072 0.000 0.683 256 D CB -0.991 39.783 40.800 -0.043 0.000 1.008 256 D HN 0.222 nan 8.370 nan 0.000 0.416 257 F N 0.135 120.122 119.950 0.061 0.000 2.452 257 F HA 0.612 5.139 4.527 -0.001 0.000 0.353 257 F C 1.837 177.687 175.800 0.083 0.000 1.089 257 F CA -0.154 57.924 58.000 0.131 0.000 1.080 257 F CB 0.552 39.718 39.000 0.277 0.000 1.399 257 F HN -0.036 nan 8.300 nan 0.000 0.492 258 G N 0.619 109.605 108.800 0.311 0.000 2.444 258 G HA2 0.071 4.030 3.960 -0.002 0.000 0.268 258 G HA3 0.071 4.030 3.960 -0.002 0.000 0.268 258 G C 0.716 175.727 174.900 0.186 0.000 1.203 258 G CA -0.400 44.798 45.100 0.163 0.000 0.835 258 G HN 0.636 nan 8.290 nan 0.000 0.543 259 N N 0.541 119.321 118.700 0.133 0.000 2.073 259 N HA -0.255 4.484 4.740 -0.002 0.000 0.199 259 N C 1.730 177.456 175.510 0.360 0.000 1.023 259 N CA 1.793 54.978 53.050 0.225 0.000 0.880 259 N CB -0.190 38.382 38.487 0.142 0.000 1.052 259 N HN 0.647 nan 8.380 nan 0.000 0.449 260 H N 0.473 119.610 119.070 0.112 0.000 2.321 260 H HA 0.044 4.599 4.556 -0.001 0.000 0.300 260 H C 1.754 177.085 175.328 0.004 0.000 1.087 260 H CA 1.347 57.430 56.048 0.057 0.000 1.319 260 H CB -0.625 29.147 29.762 0.017 0.000 1.379 260 H HN 0.489 nan 8.280 nan 0.000 0.501 261 N N 0.070 118.859 118.700 0.147 0.000 2.244 261 N HA -0.083 4.656 4.740 -0.002 0.000 0.183 261 N C 2.003 177.469 175.510 -0.074 0.000 1.016 261 N CA 0.635 53.635 53.050 -0.084 0.000 0.866 261 N CB 0.067 38.789 38.487 0.392 0.000 0.980 261 N HN 0.278 nan 8.380 nan 0.000 0.430 262 A N 1.236 124.098 122.820 0.071 0.000 1.851 262 A HA -0.153 4.166 4.320 -0.002 0.000 0.216 262 A C 1.749 179.164 177.584 -0.282 0.000 1.195 262 A CA 1.384 53.347 52.037 -0.123 0.000 0.622 262 A CB -0.960 17.930 19.000 -0.183 0.000 0.831 262 A HN 0.202 nan 8.150 nan 0.000 0.444 263 F N -0.698 119.125 119.950 -0.211 0.000 2.163 263 F HA -0.005 4.520 4.527 -0.002 0.000 0.297 263 F C 2.368 178.068 175.800 -0.166 0.000 1.094 263 F CA 1.375 59.226 58.000 -0.249 0.000 1.290 263 F CB -0.626 38.072 39.000 -0.502 0.000 1.017 263 F HN 0.138 nan 8.300 nan 0.000 0.483 264 R N 0.224 120.720 120.500 -0.006 0.000 2.136 264 R HA -0.240 4.099 4.340 -0.002 0.000 0.242 264 R C 2.200 178.369 176.300 -0.219 0.000 1.131 264 R CA 2.416 58.405 56.100 -0.186 0.000 0.937 264 R CB -0.794 29.245 30.300 -0.436 0.000 0.863 264 R HN 0.284 nan 8.270 nan 0.000 0.435 265 F N -0.337 119.511 119.950 -0.170 0.000 2.259 265 F HA -0.130 4.395 4.527 -0.002 0.000 0.298 265 F C 2.132 177.749 175.800 -0.305 0.000 1.088 265 F CA -0.067 57.764 58.000 -0.282 0.000 1.358 265 F CB -0.195 38.548 39.000 -0.428 0.000 1.040 265 F HN 0.165 nan 8.300 nan 0.000 0.505 266 L N 1.839 122.965 121.223 -0.161 0.000 1.961 266 L HA -0.209 4.130 4.340 -0.002 0.000 0.210 266 L C 2.601 179.473 176.870 0.004 0.000 1.072 266 L CA 2.046 56.810 54.840 -0.127 0.000 0.749 266 L CB -0.961 40.995 42.059 -0.171 0.000 0.889 266 L HN 0.135 nan 8.230 nan 0.000 0.432 267 R N -0.270 120.244 120.500 0.024 0.000 2.152 267 R HA -0.178 4.161 4.340 -0.002 0.000 0.232 267 R C 2.231 178.519 176.300 -0.019 0.000 1.117 267 R CA 1.879 58.008 56.100 0.048 0.000 0.981 267 R CB -0.630 29.730 30.300 0.101 0.000 0.870 267 R HN 0.425 nan 8.270 nan 0.000 0.451 268 K N -0.745 119.590 120.400 -0.107 0.000 2.365 268 K HA -0.056 4.263 4.320 -0.002 0.000 0.197 268 K C 0.413 176.816 176.600 -0.329 0.000 1.042 268 K CA 0.814 56.942 56.287 -0.266 0.000 0.987 268 K CB 0.233 32.482 32.500 -0.418 0.000 0.779 268 K HN 0.409 nan 8.250 nan 0.000 0.484 269 Y N -0.342 120.019 120.300 0.102 0.000 2.512 269 Y HA 0.091 4.639 4.550 -0.003 0.000 0.268 269 Y C 1.819 177.830 175.900 0.186 0.000 1.102 269 Y CA -0.402 57.807 58.100 0.182 0.000 1.261 269 Y CB 0.368 38.981 38.460 0.254 0.000 1.250 269 Y HN -0.036 nan 8.280 nan 0.000 0.506 270 R N 0.642 121.308 120.500 0.278 0.000 2.276 270 R HA -0.199 4.140 4.340 -0.002 0.000 0.243 270 R C 0.971 177.398 176.300 0.212 0.000 1.161 270 R CA 1.958 58.211 56.100 0.255 0.000 1.007 270 R CB -0.180 30.232 30.300 0.186 0.000 0.867 270 R HN 0.133 nan 8.270 nan 0.000 0.472 271 E N 0.134 120.388 120.200 0.091 0.000 2.473 271 E HA 0.120 4.469 4.350 -0.002 0.000 0.204 271 E C 1.013 177.481 176.600 -0.219 0.000 0.994 271 E CA 0.407 56.709 56.400 -0.164 0.000 0.945 271 E CB 0.484 30.105 29.700 -0.131 0.000 0.990 271 E HN 0.329 nan 8.360 nan 0.000 0.493 272 K N -1.217 119.209 120.400 0.044 0.000 2.367 272 K HA 0.156 4.475 4.320 -0.002 0.000 0.195 272 K C -0.480 176.012 176.600 -0.178 0.000 1.060 272 K CA 0.183 56.415 56.287 -0.091 0.000 1.022 272 K CB 0.698 33.001 32.500 -0.328 0.000 0.894 272 K HN -0.010 nan 8.250 nan 0.000 0.540 273 Y N -1.726 118.772 120.300 0.330 0.000 2.669 273 Y HA 0.245 4.795 4.550 0.001 0.000 0.335 273 Y C -0.489 175.447 175.900 0.060 0.000 1.116 273 Y CA -1.314 56.846 58.100 0.100 0.000 1.081 273 Y CB 1.381 39.865 38.460 0.039 0.000 1.297 273 Y HN -0.188 nan 8.280 nan 0.000 0.484 274 C N 2.162 121.552 119.300 0.150 0.000 2.484 274 C HA 0.532 4.991 4.460 -0.002 0.000 0.494 274 C C 0.039 175.159 174.990 0.216 0.000 1.052 274 C CA 0.167 59.242 59.018 0.095 0.000 1.307 274 C CB -2.272 25.473 27.740 0.008 0.000 1.464 274 C HN 0.655 nan 8.230 nan 0.000 0.564 275 T N 3.431 118.173 114.554 0.313 0.000 2.906 275 T HA 0.799 5.148 4.350 -0.002 0.000 0.295 275 T C -0.845 174.141 174.700 0.477 0.000 1.061 275 T CA -0.382 61.942 62.100 0.373 0.000 1.000 275 T CB 1.171 70.237 68.868 0.331 0.000 1.103 275 T HN 0.687 nan 8.240 nan 0.000 0.486 276 F N 1.921 122.023 119.950 0.253 0.000 2.754 276 F HA 0.700 5.226 4.527 -0.002 0.000 0.320 276 F C -1.280 174.617 175.800 0.161 0.000 1.156 276 F CA -1.173 56.962 58.000 0.225 0.000 0.950 276 F CB 1.501 40.728 39.000 0.377 0.000 1.388 276 F HN 0.443 nan 8.300 nan 0.000 0.485 277 N N 1.716 120.306 118.700 -0.185 0.000 2.442 277 N HA 0.146 4.885 4.740 -0.002 0.000 0.274 277 N C -0.435 174.840 175.510 -0.392 0.000 1.002 277 N CA -0.195 52.640 53.050 -0.357 0.000 0.910 277 N CB 1.697 40.016 38.487 -0.280 0.000 1.244 277 N HN 0.901 nan 8.380 nan 0.000 0.492 278 D N 2.278 122.378 120.400 -0.500 0.000 2.117 278 D HA -0.106 4.533 4.640 -0.002 0.000 0.198 278 D C 0.718 176.951 176.300 -0.112 0.000 0.982 278 D CA 1.254 55.117 54.000 -0.227 0.000 0.828 278 D CB 0.397 41.020 40.800 -0.295 0.000 0.967 278 D HN 0.586 nan 8.370 nan 0.000 0.464 279 D N -0.253 120.060 120.400 -0.144 0.000 2.144 279 D HA -0.091 4.548 4.640 -0.002 0.000 0.200 279 D C 2.235 178.455 176.300 -0.134 0.000 0.978 279 D CA 0.595 54.529 54.000 -0.110 0.000 0.833 279 D CB 0.330 41.072 40.800 -0.097 0.000 0.961 279 D HN 0.368 nan 8.370 nan 0.000 0.470 280 I N 0.661 121.101 120.570 -0.218 0.000 2.272 280 I HA -0.207 3.962 4.170 -0.002 0.000 0.235 280 I C 2.438 178.436 176.117 -0.197 0.000 1.071 280 I CA 0.827 61.975 61.300 -0.253 0.000 1.374 280 I CB -0.215 37.531 38.000 -0.423 0.000 1.121 280 I HN -0.184 nan 8.210 nan 0.000 0.420 281 Q N 0.822 120.453 119.800 -0.282 0.000 2.137 281 Q HA -0.020 4.319 4.340 -0.002 0.000 0.198 281 Q C 2.284 178.038 176.000 -0.410 0.000 0.960 281 Q CA 1.388 56.878 55.803 -0.521 0.000 0.847 281 Q CB -0.370 27.681 28.738 -1.144 0.000 0.915 281 Q HN 0.602 nan 8.270 nan 0.000 0.448 282 G N 0.542 109.275 108.800 -0.111 0.000 2.459 282 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.217 282 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.217 282 G C 1.407 176.398 174.900 0.152 0.000 1.183 282 G CA 1.477 46.683 45.100 0.178 0.000 0.776 282 G HN 0.314 nan 8.290 nan 0.000 0.552 283 T N 1.791 116.394 114.554 0.082 0.000 2.788 283 T HA 0.044 4.393 4.350 -0.002 0.000 0.268 283 T C 2.762 177.534 174.700 0.120 0.000 1.044 283 T CA 1.446 63.606 62.100 0.101 0.000 1.139 283 T CB -0.384 68.520 68.868 0.060 0.000 0.867 283 T HN 0.391 nan 8.240 nan 0.000 0.454 284 A N 1.903 124.767 122.820 0.073 0.000 1.865 284 A HA 0.068 4.387 4.320 -0.002 0.000 0.217 284 A C 2.736 180.415 177.584 0.158 0.000 1.191 284 A CA 2.041 54.139 52.037 0.102 0.000 0.623 284 A CB -1.345 17.682 19.000 0.044 0.000 0.826 284 A HN 0.538 nan 8.150 nan 0.000 0.444 285 A N -0.331 122.595 122.820 0.177 0.000 1.883 285 A HA -0.055 4.264 4.320 -0.002 0.000 0.217 285 A C 2.281 180.003 177.584 0.231 0.000 1.186 285 A CA 2.399 54.573 52.037 0.228 0.000 0.624 285 A CB -1.263 17.924 19.000 0.311 0.000 0.822 285 A HN 0.751 nan 8.150 nan 0.000 0.444 286 V N -0.698 119.361 119.914 0.243 0.000 2.237 286 V HA -0.196 3.923 4.120 -0.002 0.000 0.245 286 V C 2.914 179.223 176.094 0.359 0.000 1.046 286 V CA 1.943 64.410 62.300 0.278 0.000 1.007 286 V CB -1.871 30.058 31.823 0.177 0.000 0.638 286 V HN 0.576 nan 8.190 nan 0.000 0.445 287 A N 0.653 123.657 122.820 0.307 0.000 1.892 287 A HA -0.232 4.087 4.320 -0.002 0.000 0.218 287 A C 2.219 179.989 177.584 0.310 0.000 1.188 287 A CA 2.363 54.623 52.037 0.373 0.000 0.631 287 A CB -0.822 18.372 19.000 0.323 0.000 0.822 287 A HN 0.487 nan 8.150 nan 0.000 0.447 288 L N -0.324 121.032 121.223 0.222 0.000 2.127 288 L HA -0.099 4.240 4.340 -0.002 0.000 0.211 288 L C 2.587 179.529 176.870 0.120 0.000 1.089 288 L CA 2.112 57.045 54.840 0.155 0.000 0.757 288 L CB -0.931 41.214 42.059 0.143 0.000 0.899 288 L HN 0.376 nan 8.230 nan 0.000 0.434 289 A N -0.949 121.953 122.820 0.136 0.000 1.929 289 A HA 0.046 4.365 4.320 -0.002 0.000 0.216 289 A C 2.319 179.808 177.584 -0.160 0.000 1.176 289 A CA 1.226 53.280 52.037 0.028 0.000 0.628 289 A CB -1.273 17.783 19.000 0.093 0.000 0.816 289 A HN 0.488 nan 8.150 nan 0.000 0.444 290 G N -0.497 108.235 108.800 -0.115 0.000 2.403 290 G HA2 -0.006 3.953 3.960 -0.002 0.000 0.216 290 G HA3 -0.006 3.953 3.960 -0.002 0.000 0.216 290 G C 1.348 176.290 174.900 0.071 0.000 1.154 290 G CA 0.928 45.876 45.100 -0.253 0.000 0.784 290 G HN 0.325 nan 8.290 nan 0.000 0.538 291 L N 0.111 121.405 121.223 0.118 0.000 2.083 291 L HA 0.079 4.418 4.340 -0.002 0.000 0.209 291 L C 2.651 179.514 176.870 -0.012 0.000 1.083 291 L CA 0.783 55.612 54.840 -0.017 0.000 0.752 291 L CB -0.667 41.359 42.059 -0.056 0.000 0.899 291 L HN 0.081 nan 8.230 nan 0.000 0.433 292 L N -0.805 120.419 121.223 0.001 0.000 2.083 292 L HA -0.104 4.235 4.340 -0.002 0.000 0.209 292 L C 2.573 179.434 176.870 -0.016 0.000 1.083 292 L CA 1.922 56.764 54.840 0.004 0.000 0.752 292 L CB -1.499 40.564 42.059 0.007 0.000 0.899 292 L HN 0.260 nan 8.230 nan 0.000 0.433 293 A N -0.909 121.876 122.820 -0.058 0.000 1.898 293 A HA -0.096 4.223 4.320 -0.002 0.000 0.216 293 A C 2.493 180.070 177.584 -0.011 0.000 1.181 293 A CA 1.643 53.643 52.037 -0.061 0.000 0.620 293 A CB -0.826 18.085 19.000 -0.148 0.000 0.819 293 A HN 0.396 nan 8.150 nan 0.000 0.442 294 A N -1.334 121.490 122.820 0.006 0.000 1.883 294 A HA -0.247 4.072 4.320 -0.002 0.000 0.217 294 A C 2.119 179.715 177.584 0.020 0.000 1.186 294 A CA 1.967 54.021 52.037 0.030 0.000 0.624 294 A CB -0.615 18.398 19.000 0.021 0.000 0.822 294 A HN 0.416 nan 8.150 nan 0.000 0.444 295 Q N -0.236 119.572 119.800 0.013 0.000 2.248 295 Q HA -0.189 4.150 4.340 -0.002 0.000 0.208 295 Q C 1.817 177.842 176.000 0.040 0.000 0.984 295 Q CA 1.845 57.670 55.803 0.037 0.000 0.875 295 Q CB -0.351 28.426 28.738 0.065 0.000 0.910 295 Q HN 0.648 nan 8.270 nan 0.000 0.433 296 K N -0.632 119.786 120.400 0.030 0.000 2.360 296 K HA -0.090 4.229 4.320 -0.002 0.000 0.201 296 K C 1.783 178.403 176.600 0.034 0.000 1.046 296 K CA 0.913 57.217 56.287 0.029 0.000 0.945 296 K CB 0.080 32.592 32.500 0.020 0.000 0.750 296 K HN 0.250 nan 8.250 nan 0.000 0.464 297 V N -2.710 117.228 119.914 0.039 0.000 3.212 297 V HA 0.142 4.261 4.120 -0.002 0.000 0.244 297 V C 1.489 177.610 176.094 0.045 0.000 1.151 297 V CA 0.338 62.666 62.300 0.046 0.000 1.119 297 V CB -0.030 31.829 31.823 0.061 0.000 0.838 297 V HN 0.108 nan 8.190 nan 0.000 0.470 298 I N 0.624 121.219 120.570 0.041 0.000 2.270 298 I HA 0.086 4.255 4.170 -0.002 0.000 0.239 298 I C 1.552 177.699 176.117 0.049 0.000 1.080 298 I CA 1.081 62.405 61.300 0.039 0.000 1.383 298 I CB -0.329 37.686 38.000 0.025 0.000 1.097 298 I HN 0.411 nan 8.210 nan 0.000 0.420 299 S N 1.515 117.250 115.700 0.060 0.000 3.783 299 S HA -0.131 4.338 4.470 -0.002 0.000 0.360 299 S C 0.253 174.901 174.600 0.080 0.000 1.006 299 S CA 0.473 58.712 58.200 0.064 0.000 1.115 299 S CB -1.308 61.918 63.200 0.044 0.000 0.893 299 S HN 0.318 nan 8.310 nan 0.000 0.475 300 K N 1.431 121.912 120.400 0.135 0.000 2.316 300 K HA 0.228 4.547 4.320 -0.002 0.000 0.289 300 K C -2.576 174.127 176.600 0.171 0.000 1.070 300 K CA -2.060 54.330 56.287 0.171 0.000 0.928 300 K CB 0.543 33.159 32.500 0.193 0.000 1.039 300 K HN 0.069 nan 8.250 nan 0.000 0.480 301 P HA -0.113 nan 4.420 nan 0.000 0.255 301 P C 1.068 178.257 177.300 -0.184 0.000 1.161 301 P CA 0.397 63.474 63.100 -0.039 0.000 0.768 301 P CB 0.143 31.839 31.700 -0.007 0.000 0.746 302 I N 2.457 122.819 120.570 -0.348 0.000 2.141 302 I HA -0.442 3.727 4.170 -0.002 0.000 0.243 302 I C 2.370 178.305 176.117 -0.303 0.000 1.035 302 I CA 2.626 63.596 61.300 -0.550 0.000 1.302 302 I CB -1.152 36.684 38.000 -0.273 0.000 1.006 302 I HN 0.444 nan 8.210 nan 0.000 0.413 303 S N 1.239 116.862 115.700 -0.129 0.000 2.389 303 S HA -0.273 4.196 4.470 -0.002 0.000 0.231 303 S C 1.351 175.958 174.600 0.012 0.000 1.052 303 S CA 1.939 60.114 58.200 -0.041 0.000 1.053 303 S CB -0.835 62.353 63.200 -0.021 0.000 0.886 303 S HN 0.652 nan 8.310 nan 0.000 0.456 304 E N 0.879 121.101 120.200 0.036 0.000 2.296 304 E HA 0.186 4.535 4.350 -0.002 0.000 0.196 304 E C -0.287 176.451 176.600 0.230 0.000 1.143 304 E CA -0.096 56.369 56.400 0.109 0.000 1.145 304 E CB -0.212 29.543 29.700 0.090 0.000 1.215 304 E HN 0.710 nan 8.360 nan 0.000 0.447 305 H N 1.370 120.459 119.070 0.030 0.000 2.517 305 H HA 0.318 4.873 4.556 -0.002 0.000 0.317 305 H C -0.374 174.989 175.328 0.058 0.000 1.080 305 H CA -0.687 55.379 56.048 0.030 0.000 1.301 305 H CB 1.077 30.855 29.762 0.026 0.000 1.425 305 H HN -0.104 nan 8.280 nan 0.000 0.471 306 K N 4.334 124.803 120.400 0.115 0.000 2.541 306 K HA 0.294 4.613 4.320 -0.002 0.000 0.250 306 K C -1.599 175.040 176.600 0.064 0.000 0.950 306 K CA -0.546 55.825 56.287 0.141 0.000 0.805 306 K CB 0.784 33.365 32.500 0.134 0.000 1.166 306 K HN 0.407 nan 8.250 nan 0.000 0.430 307 I N 5.039 125.674 120.570 0.109 0.000 2.433 307 I HA 0.433 4.602 4.170 -0.002 0.000 0.292 307 I C -1.163 175.008 176.117 0.091 0.000 1.001 307 I CA -1.110 60.183 61.300 -0.012 0.000 1.119 307 I CB 1.217 39.154 38.000 -0.105 0.000 1.289 307 I HN 0.568 nan 8.210 nan 0.000 0.438 308 L N 6.900 128.129 121.223 0.009 0.000 2.372 308 L HA 0.588 4.927 4.340 -0.002 0.000 0.274 308 L C -1.363 175.628 176.870 0.201 0.000 0.988 308 L CA -0.119 54.827 54.840 0.176 0.000 0.833 308 L CB 1.283 43.404 42.059 0.102 0.000 1.236 308 L HN 0.228 nan 8.230 nan 0.000 0.410 309 F N 4.668 124.816 119.950 0.329 0.000 2.379 309 F HA 0.496 5.022 4.527 -0.002 0.000 0.332 309 F C -0.044 175.990 175.800 0.391 0.000 1.096 309 F CA -0.328 57.853 58.000 0.301 0.000 1.105 309 F CB 1.531 40.638 39.000 0.180 0.000 1.189 309 F HN 0.371 nan 8.300 nan 0.000 0.515 310 L N 3.139 124.635 121.223 0.455 0.000 2.264 310 L HA 0.749 5.088 4.340 -0.002 0.000 0.287 310 L C -0.130 176.843 176.870 0.171 0.000 1.039 310 L CA -0.027 54.892 54.840 0.131 0.000 0.829 310 L CB 0.248 42.162 42.059 -0.242 0.000 1.211 310 L HN 0.723 nan 8.230 nan 0.000 0.427 311 G N 3.823 112.742 108.800 0.199 0.000 2.788 311 G HA2 0.333 4.292 3.960 -0.002 0.000 0.686 311 G HA3 0.333 4.292 3.960 -0.002 0.000 0.686 311 G C -0.390 174.555 174.900 0.075 0.000 1.147 311 G CA -0.340 44.823 45.100 0.104 0.000 0.755 311 G HN 1.443 nan 8.290 nan 0.000 0.634 312 A N 1.100 123.931 122.820 0.018 0.000 2.674 312 A HA 0.818 5.137 4.320 -0.002 0.000 0.286 312 A C 1.141 178.694 177.584 -0.052 0.000 0.980 312 A CA 1.091 53.099 52.037 -0.049 0.000 1.028 312 A CB -0.074 18.934 19.000 0.013 0.000 1.199 312 A HN 2.201 nan 8.150 nan 0.000 0.499 313 G N -0.756 108.023 108.800 -0.034 0.000 2.641 313 G HA2 0.400 4.359 3.960 -0.002 0.000 0.239 313 G HA3 0.400 4.359 3.960 -0.002 0.000 0.239 313 G C 0.598 175.564 174.900 0.109 0.000 1.402 313 G CA 0.092 45.212 45.100 0.034 0.000 1.046 313 G HN 0.338 nan 8.290 nan 0.000 0.565 314 E N -0.395 119.923 120.200 0.197 0.000 2.082 314 E HA -0.338 4.011 4.350 -0.002 0.000 0.215 314 E C 2.765 179.356 176.600 -0.014 0.000 1.048 314 E CA 1.787 58.252 56.400 0.108 0.000 0.869 314 E CB -0.323 29.334 29.700 -0.072 0.000 0.773 314 E HN 0.398 nan 8.360 nan 0.000 0.466 315 A N 1.106 123.902 122.820 -0.040 0.000 1.898 315 A HA -0.065 4.254 4.320 -0.002 0.000 0.216 315 A C 2.381 179.901 177.584 -0.107 0.000 1.181 315 A CA 1.807 53.814 52.037 -0.050 0.000 0.620 315 A CB -0.708 18.285 19.000 -0.012 0.000 0.819 315 A HN 0.321 nan 8.150 nan 0.000 0.442 316 A N -0.183 122.506 122.820 -0.218 0.000 1.858 316 A HA -0.076 4.243 4.320 -0.002 0.000 0.216 316 A C 2.190 179.332 177.584 -0.737 0.000 1.190 316 A CA 1.559 53.179 52.037 -0.695 0.000 0.617 316 A CB -0.745 17.841 19.000 -0.690 0.000 0.827 316 A HN 0.458 nan 8.150 nan 0.000 0.443 317 L N -0.642 120.365 121.223 -0.360 0.000 2.079 317 L HA -0.163 4.176 4.340 -0.002 0.000 0.210 317 L C 2.813 179.633 176.870 -0.085 0.000 1.081 317 L CA 1.090 55.809 54.840 -0.201 0.000 0.752 317 L CB -0.749 41.337 42.059 0.046 0.000 0.896 317 L HN 0.536 nan 8.230 nan 0.000 0.433 318 G N 0.364 109.140 108.800 -0.040 0.000 2.453 318 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.215 318 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.215 318 G C 1.504 176.410 174.900 0.010 0.000 1.201 318 G CA 0.904 45.999 45.100 -0.009 0.000 0.784 318 G HN 0.278 nan 8.290 nan 0.000 0.545 319 I N 1.869 122.448 120.570 0.016 0.000 2.151 319 I HA -0.224 3.945 4.170 -0.002 0.000 0.243 319 I C 3.310 179.522 176.117 0.158 0.000 1.080 319 I CA 1.301 62.688 61.300 0.145 0.000 1.339 319 I CB -0.354 37.837 38.000 0.317 0.000 1.039 319 I HN 0.231 nan 8.210 nan 0.000 0.409 320 A N 0.641 123.482 122.820 0.034 0.000 1.917 320 A HA -0.274 4.045 4.320 -0.002 0.000 0.219 320 A C 2.134 179.752 177.584 0.055 0.000 1.182 320 A CA 2.297 54.293 52.037 -0.069 0.000 0.633 320 A CB -0.987 17.545 19.000 -0.780 0.000 0.819 320 A HN 0.555 nan 8.150 nan 0.000 0.448 321 N N -1.033 117.734 118.700 0.113 0.000 2.331 321 N HA -0.064 4.675 4.740 -0.002 0.000 0.180 321 N C 1.556 177.184 175.510 0.196 0.000 1.019 321 N CA 1.128 54.328 53.050 0.249 0.000 0.881 321 N CB -0.070 38.565 38.487 0.247 0.000 0.972 321 N HN 0.403 nan 8.380 nan 0.000 0.435 322 L N 1.102 122.420 121.223 0.159 0.000 2.162 322 L HA 0.104 4.443 4.340 -0.002 0.000 0.205 322 L C 2.027 178.988 176.870 0.152 0.000 1.086 322 L CA 0.585 55.516 54.840 0.151 0.000 0.778 322 L CB -0.048 42.096 42.059 0.143 0.000 0.928 322 L HN 0.035 nan 8.230 nan 0.000 0.446 323 I N -1.345 119.321 120.570 0.161 0.000 2.208 323 I HA -0.251 3.918 4.170 -0.002 0.000 0.245 323 I C 1.326 177.538 176.117 0.158 0.000 1.097 323 I CA 0.446 61.838 61.300 0.153 0.000 1.363 323 I CB -0.534 37.562 38.000 0.160 0.000 1.051 323 I HN -0.082 nan 8.210 nan 0.000 0.413 329 E N 1.197 121.429 120.200 0.052 0.000 2.533 329 E HA -0.108 4.241 4.350 -0.002 0.000 0.203 329 E C 0.765 177.388 176.600 0.038 0.000 1.101 329 E CA 1.592 58.021 56.400 0.048 0.000 0.894 329 E CB -0.308 29.427 29.700 0.058 0.000 0.843 329 E HN 0.775 nan 8.360 nan 0.000 0.552 330 N N -0.424 118.294 118.700 0.031 0.000 2.365 330 N HA 0.186 4.925 4.740 -0.002 0.000 0.257 330 N C 0.075 175.589 175.510 0.007 0.000 1.287 330 N CA 0.041 53.101 53.050 0.018 0.000 0.882 330 N CB 1.366 39.861 38.487 0.014 0.000 1.250 330 N HN 0.316 nan 8.380 nan 0.000 0.507 331 G N 1.038 109.845 108.800 0.011 0.000 2.938 331 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.234 331 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.234 331 G C -0.531 174.373 174.900 0.007 0.000 1.707 331 G CA -0.809 44.294 45.100 0.005 0.000 1.299 331 G HN 0.131 nan 8.290 nan 0.000 0.515 332 L N 1.962 123.185 121.223 0.000 0.000 4.122 332 L HA 0.099 4.438 4.340 -0.002 0.000 0.514 332 L C 1.788 178.664 176.870 0.011 0.000 1.153 332 L CA 1.192 56.033 54.840 0.003 0.000 0.612 332 L CB -0.466 41.596 42.059 0.005 0.000 0.786 332 L HN 1.356 nan 8.230 nan 0.000 0.977 333 S N 1.671 117.374 115.700 0.005 0.000 2.608 333 S HA 0.196 4.665 4.470 -0.002 0.000 0.261 333 S C 1.084 175.690 174.600 0.010 0.000 1.314 333 S CA 0.006 58.208 58.200 0.004 0.000 0.992 333 S CB 0.914 64.111 63.200 -0.006 0.000 0.935 333 S HN 0.729 nan 8.310 nan 0.000 0.564 334 E N 0.433 120.638 120.200 0.009 0.000 2.058 334 E HA -0.255 4.094 4.350 -0.002 0.000 0.194 334 E C 1.986 178.580 176.600 -0.010 0.000 0.997 334 E CA 1.325 57.733 56.400 0.013 0.000 0.801 334 E CB -0.299 29.405 29.700 0.007 0.000 0.746 334 E HN 0.699 nan 8.360 nan 0.000 0.450 335 Q N 0.279 120.059 119.800 -0.032 0.000 2.061 335 Q HA -0.244 4.095 4.340 -0.002 0.000 0.204 335 Q C 2.215 178.177 176.000 -0.063 0.000 0.984 335 Q CA 2.052 57.819 55.803 -0.060 0.000 0.846 335 Q CB -0.173 28.529 28.738 -0.059 0.000 0.902 335 Q HN 0.626 nan 8.270 nan 0.000 0.421 336 E N -0.480 119.696 120.200 -0.040 0.000 2.274 336 E HA -0.084 4.265 4.350 -0.002 0.000 0.194 336 E C 1.670 178.261 176.600 -0.014 0.000 0.996 336 E CA 0.801 57.178 56.400 -0.038 0.000 0.840 336 E CB 0.017 29.703 29.700 -0.023 0.000 0.772 336 E HN 0.254 nan 8.360 nan 0.000 0.491 337 A N 1.433 124.262 122.820 0.015 0.000 1.874 337 A HA -0.165 4.154 4.320 -0.002 0.000 0.214 337 A C 2.150 179.799 177.584 0.110 0.000 1.189 337 A CA 1.293 53.370 52.037 0.066 0.000 0.615 337 A CB -0.405 18.646 19.000 0.086 0.000 0.830 337 A HN 0.372 nan 8.150 nan 0.000 0.443 338 Q N -0.195 119.658 119.800 0.089 0.000 2.170 338 Q HA -0.110 4.229 4.340 -0.002 0.000 0.203 338 Q C 1.451 177.500 176.000 0.082 0.000 0.976 338 Q CA 1.070 56.965 55.803 0.152 0.000 0.858 338 Q CB -0.226 28.431 28.738 -0.134 0.000 0.907 338 Q HN 0.325 nan 8.270 nan 0.000 0.433 339 K N 1.188 121.500 120.400 -0.146 0.000 2.442 339 K HA -0.033 4.286 4.320 -0.002 0.000 0.198 339 K C 1.301 177.729 176.600 -0.288 0.000 1.042 339 K CA 0.785 56.783 56.287 -0.483 0.000 0.958 339 K CB 0.101 32.381 32.500 -0.367 0.000 0.766 339 K HN 0.201 nan 8.250 nan 0.000 0.474 340 K N 0.218 120.606 120.400 -0.021 0.000 2.404 340 K HA 0.175 4.494 4.320 -0.002 0.000 0.194 340 K C 0.051 176.768 176.600 0.194 0.000 1.023 340 K CA 0.032 56.381 56.287 0.102 0.000 1.094 340 K CB 0.322 32.899 32.500 0.128 0.000 0.841 340 K HN 0.003 nan 8.250 nan 0.000 0.523 341 I N 0.471 121.172 120.570 0.218 0.000 2.406 341 I HA 0.241 4.410 4.170 -0.002 0.000 0.290 341 I C -0.791 175.488 176.117 0.270 0.000 0.999 341 I CA -0.756 60.737 61.300 0.321 0.000 1.124 341 I CB 1.120 39.361 38.000 0.403 0.000 1.289 341 I HN -0.056 nan 8.210 nan 0.000 0.441 345 D N 4.536 125.027 120.400 0.151 0.000 2.577 345 D HA 0.193 4.832 4.640 -0.002 0.000 0.248 345 D C 0.675 177.026 176.300 0.084 0.000 1.181 345 D CA -0.346 53.732 54.000 0.130 0.000 1.083 345 D CB 0.310 41.126 40.800 0.027 0.000 1.198 345 D HN 0.525 nan 8.370 nan 0.000 0.626 346 K N -0.644 119.674 120.400 -0.137 0.000 2.486 346 K HA -0.066 4.253 4.320 -0.002 0.000 0.194 346 K C 0.800 177.206 176.600 -0.323 0.000 1.033 346 K CA 0.686 56.823 56.287 -0.250 0.000 1.004 346 K CB -0.308 31.934 32.500 -0.430 0.000 0.798 346 K HN 0.470 nan 8.250 nan 0.000 0.495 347 Y N 0.528 120.819 120.300 -0.014 0.000 2.444 347 Y HA 0.231 4.780 4.550 -0.002 0.000 0.249 347 Y C 1.116 176.925 175.900 -0.153 0.000 1.134 347 Y CA -0.107 57.963 58.100 -0.050 0.000 1.261 347 Y CB 1.383 39.812 38.460 -0.053 0.000 1.143 347 Y HN 0.354 nan 8.280 nan 0.000 0.523 348 G N 0.581 109.207 108.800 -0.291 0.000 2.373 348 G HA2 -0.130 3.829 3.960 -0.002 0.000 0.634 348 G HA3 -0.130 3.829 3.960 -0.002 0.000 0.634 348 G C -1.580 172.503 174.900 -1.362 0.000 1.267 348 G CA -1.158 43.346 45.100 -0.994 0.000 1.008 348 G HN -0.009 nan 8.290 nan 0.000 0.497 349 L N 0.185 120.668 121.223 -1.234 0.000 2.490 349 L HA 0.463 4.802 4.340 -0.002 0.000 0.274 349 L C 0.887 177.689 176.870 -0.114 0.000 1.201 349 L CA -0.001 54.590 54.840 -0.413 0.000 0.869 349 L CB 0.356 42.425 42.059 0.016 0.000 1.123 349 L HN 0.438 nan 8.230 nan 0.000 0.484 350 L N 6.762 128.012 121.223 0.046 0.000 2.401 350 L HA 0.277 4.616 4.340 -0.002 0.000 0.283 350 L C -0.245 176.703 176.870 0.129 0.000 1.151 350 L CA -0.538 54.343 54.840 0.068 0.000 0.942 350 L CB -0.110 41.992 42.059 0.071 0.000 1.283 350 L HN 0.468 nan 8.230 nan 0.000 0.442 351 V N 0.092 120.076 119.914 0.117 0.000 2.919 351 V HA 0.528 4.647 4.120 -0.002 0.000 0.316 351 V C 0.026 176.171 176.094 0.085 0.000 1.077 351 V CA -1.412 60.987 62.300 0.165 0.000 0.977 351 V CB 1.825 33.763 31.823 0.191 0.000 1.039 351 V HN 0.459 nan 8.190 nan 0.000 0.441 352 K N 1.543 121.994 120.400 0.086 0.000 2.448 352 K HA 0.497 4.816 4.320 -0.002 0.000 0.278 352 K C 1.187 177.809 176.600 0.036 0.000 1.009 352 K CA 1.424 57.739 56.287 0.047 0.000 0.995 352 K CB 0.462 32.991 32.500 0.048 0.000 0.917 352 K HN 1.533 nan 8.250 nan 0.000 0.481 353 G N 2.203 111.012 108.800 0.015 0.000 2.199 353 G HA2 -0.371 3.588 3.960 -0.002 0.000 0.254 353 G HA3 -0.371 3.588 3.960 -0.002 0.000 0.254 353 G C 0.120 175.021 174.900 0.001 0.000 0.982 353 G CA 0.524 45.628 45.100 0.007 0.000 0.632 353 G HN 0.711 nan 8.290 nan 0.000 0.529 354 R N 0.213 120.714 120.500 0.003 0.000 2.873 354 R HA 0.488 4.827 4.340 -0.002 0.000 0.267 354 R C 1.389 177.670 176.300 -0.032 0.000 1.009 354 R CA 0.873 56.967 56.100 -0.009 0.000 1.152 354 R CB 0.381 30.676 30.300 -0.008 0.000 1.047 354 R HN 0.166 nan 8.270 nan 0.000 0.470 355 K N 1.224 121.595 120.400 -0.048 0.000 2.044 355 K HA 0.074 4.393 4.320 -0.002 0.000 0.204 355 K C 0.386 176.913 176.600 -0.122 0.000 1.049 355 K CA 1.186 57.429 56.287 -0.074 0.000 0.945 355 K CB -0.114 32.342 32.500 -0.074 0.000 0.724 355 K HN 0.717 nan 8.250 nan 0.000 0.440 356 A N 2.652 125.369 122.820 -0.172 0.000 2.545 356 A HA -0.009 4.310 4.320 -0.002 0.000 0.253 356 A C -0.398 177.099 177.584 -0.146 0.000 1.074 356 A CA 0.124 51.986 52.037 -0.292 0.000 0.760 356 A CB 0.033 18.822 19.000 -0.352 0.000 1.005 356 A HN 0.112 nan 8.150 nan 0.000 0.506 357 K N 1.635 121.954 120.400 -0.135 0.000 2.527 357 K HA 0.059 4.378 4.320 -0.002 0.000 0.278 357 K C -0.183 176.411 176.600 -0.011 0.000 0.981 357 K CA 0.453 56.707 56.287 -0.056 0.000 1.009 357 K CB 0.415 32.893 32.500 -0.038 0.000 0.895 357 K HN 0.535 nan 8.250 nan 0.000 0.493 358 I N 3.834 124.399 120.570 -0.009 0.000 2.418 358 I HA 0.045 4.214 4.170 -0.002 0.000 0.287 358 I C 0.306 176.419 176.117 -0.006 0.000 1.008 358 I CA -0.952 60.350 61.300 0.004 0.000 1.104 358 I CB 1.645 39.642 38.000 -0.005 0.000 1.264 358 I HN 0.653 nan 8.210 nan 0.000 0.438 359 D N 4.054 124.458 120.400 0.005 0.000 2.423 359 D HA 0.187 4.826 4.640 -0.002 0.000 0.255 359 D C 1.088 177.359 176.300 -0.049 0.000 1.174 359 D CA -0.405 53.586 54.000 -0.015 0.000 1.008 359 D CB 0.681 41.488 40.800 0.011 0.000 1.101 359 D HN 0.447 nan 8.370 nan 0.000 0.516 360 S N -0.354 115.273 115.700 -0.123 0.000 2.368 360 S HA -0.324 4.145 4.470 -0.002 0.000 0.226 360 S C 2.034 176.469 174.600 -0.275 0.000 1.044 360 S CA 1.414 59.455 58.200 -0.266 0.000 1.062 360 S CB -1.318 61.599 63.200 -0.471 0.000 0.931 360 S HN 0.613 nan 8.310 nan 0.000 0.440 361 Y N 2.271 122.487 120.300 -0.139 0.000 2.352 361 Y HA 0.005 4.553 4.550 -0.002 0.000 0.292 361 Y C 2.852 178.768 175.900 0.027 0.000 1.136 361 Y CA 0.915 58.967 58.100 -0.079 0.000 1.227 361 Y CB -0.705 37.630 38.460 -0.210 0.000 0.991 361 Y HN 0.341 nan 8.280 nan 0.000 0.545 362 Q N -0.177 119.707 119.800 0.140 0.000 2.187 362 Q HA -0.159 4.180 4.340 -0.002 0.000 0.199 362 Q C 2.236 178.280 176.000 0.072 0.000 0.957 362 Q CA 0.757 56.653 55.803 0.154 0.000 0.857 362 Q CB -0.090 28.697 28.738 0.082 0.000 0.929 362 Q HN 0.407 nan 8.270 nan 0.000 0.453 363 E N 1.111 121.296 120.200 -0.026 0.000 2.113 363 E HA -0.227 4.122 4.350 -0.002 0.000 0.210 363 E C -0.914 175.587 176.600 -0.166 0.000 1.040 363 E CA 1.926 58.273 56.400 -0.088 0.000 0.847 363 E CB -0.937 28.698 29.700 -0.108 0.000 0.755 363 E HN 0.255 nan 8.360 nan 0.000 0.459 364 P HA -0.110 nan 4.420 nan 0.000 0.221 364 P C 0.622 177.510 177.300 -0.687 0.000 1.145 364 P CA 1.250 64.012 63.100 -0.563 0.000 0.795 364 P CB -0.278 30.921 31.700 -0.835 0.000 0.775 365 F N -2.718 117.203 119.950 -0.050 0.000 2.678 365 F HA 0.193 4.719 4.527 -0.002 0.000 0.305 365 F C 0.789 176.216 175.800 -0.622 0.000 1.090 365 F CA -0.105 57.774 58.000 -0.201 0.000 1.272 365 F CB -0.373 38.578 39.000 -0.082 0.000 1.060 365 F HN -0.372 nan 8.300 nan 0.000 0.576 366 T N 1.817 116.208 114.554 -0.272 0.000 2.749 366 T HA 0.267 4.616 4.350 -0.002 0.000 0.295 366 T C -0.258 174.311 174.700 -0.218 0.000 0.936 366 T CA -0.125 61.834 62.100 -0.234 0.000 1.060 366 T CB 0.269 69.097 68.868 -0.068 0.000 0.904 366 T HN 0.057 nan 8.240 nan 0.000 0.500 367 H N 0.688 119.687 119.070 -0.118 0.000 2.771 367 H HA 0.493 5.048 4.556 -0.002 0.000 0.344 367 H C 0.194 175.553 175.328 0.052 0.000 1.260 367 H CA -1.363 54.587 56.048 -0.164 0.000 1.276 367 H CB 0.669 30.080 29.762 -0.585 0.000 1.881 367 H HN 0.389 nan 8.280 nan 0.000 0.615 368 S N 0.441 116.274 115.700 0.221 0.000 2.510 368 S HA 0.328 4.797 4.470 -0.002 0.000 0.279 368 S C 0.323 175.100 174.600 0.294 0.000 1.284 368 S CA -0.525 57.790 58.200 0.191 0.000 1.059 368 S CB 0.075 63.351 63.200 0.127 0.000 0.901 368 S HN 0.730 nan 8.310 nan 0.000 0.491 369 A N 6.394 129.346 122.820 0.221 0.000 2.587 369 A HA 0.285 4.604 4.320 -0.002 0.000 0.235 369 A C -1.441 176.241 177.584 0.163 0.000 1.044 369 A CA -0.674 51.482 52.037 0.199 0.000 0.754 369 A CB -0.518 18.551 19.000 0.116 0.000 0.968 369 A HN 0.572 nan 8.150 nan 0.000 0.509 370 P HA 0.219 nan 4.420 nan 0.000 0.286 370 P C 0.257 177.575 177.300 0.031 0.000 1.293 370 P CA -0.257 62.875 63.100 0.053 0.000 0.770 370 P CB 0.430 32.093 31.700 -0.062 0.000 1.206 371 E N -0.446 119.764 120.200 0.015 0.000 2.097 371 E HA -0.099 4.250 4.350 -0.002 0.000 0.196 371 E C 0.283 176.885 176.600 0.003 0.000 1.000 371 E CA 1.429 57.835 56.400 0.010 0.000 0.804 371 E CB -0.566 29.135 29.700 0.002 0.000 0.740 371 E HN 0.401 nan 8.360 nan 0.000 0.454 372 S N 0.801 116.494 115.700 -0.012 0.000 2.519 372 S HA 0.448 4.917 4.470 -0.002 0.000 0.309 372 S C -0.380 174.213 174.600 -0.012 0.000 1.100 372 S CA -0.903 57.291 58.200 -0.012 0.000 1.059 372 S CB 1.476 64.662 63.200 -0.023 0.000 1.008 372 S HN -0.022 nan 8.310 nan 0.000 0.478 373 I N 3.475 124.051 120.570 0.010 0.000 2.322 373 I HA 0.290 4.459 4.170 -0.002 0.000 0.292 373 I C -2.309 173.838 176.117 0.050 0.000 1.060 373 I CA -2.766 58.550 61.300 0.027 0.000 1.309 373 I CB -0.394 37.629 38.000 0.038 0.000 1.415 373 I HN 0.346 nan 8.210 nan 0.000 0.492 374 P HA 0.021 nan 4.420 nan 0.000 0.260 374 P C 0.471 177.899 177.300 0.213 0.000 1.185 374 P CA 0.319 63.484 63.100 0.107 0.000 0.763 374 P CB 0.892 32.661 31.700 0.115 0.000 0.776 375 D N 1.577 122.062 120.400 0.142 0.000 2.162 375 D HA -0.061 4.579 4.640 -0.002 0.000 0.205 375 D C 0.621 177.056 176.300 0.225 0.000 0.964 375 D CA 0.958 55.062 54.000 0.173 0.000 0.847 375 D CB 0.292 41.151 40.800 0.098 0.000 0.988 375 D HN 0.451 nan 8.370 nan 0.000 0.480 376 T N -3.508 111.106 114.554 0.100 0.000 2.948 376 T HA 0.207 4.556 4.350 -0.002 0.000 0.285 376 T C 0.744 175.332 174.700 -0.185 0.000 1.019 376 T CA -0.822 61.294 62.100 0.026 0.000 1.013 376 T CB 0.965 69.840 68.868 0.012 0.000 1.117 376 T HN -0.008 nan 8.240 nan 0.000 0.533 377 F N 0.520 120.203 119.950 -0.446 0.000 2.216 377 F HA 0.077 4.603 4.527 -0.002 0.000 0.300 377 F C 2.466 178.063 175.800 -0.339 0.000 1.085 377 F CA 1.575 59.202 58.000 -0.621 0.000 1.326 377 F CB -0.225 38.512 39.000 -0.439 0.000 1.027 377 F HN 0.841 nan 8.300 nan 0.000 0.497 378 E N -0.031 120.079 120.200 -0.150 0.000 2.153 378 E HA -0.219 4.130 4.350 -0.002 0.000 0.194 378 E C 1.665 178.129 176.600 -0.226 0.000 0.988 378 E CA 1.401 57.698 56.400 -0.172 0.000 0.811 378 E CB -0.102 29.550 29.700 -0.080 0.000 0.746 378 E HN 0.429 nan 8.360 nan 0.000 0.466 379 D N 0.159 120.441 120.400 -0.196 0.000 2.084 379 D HA -0.141 4.498 4.640 -0.002 0.000 0.194 379 D C 1.829 177.992 176.300 -0.228 0.000 0.990 379 D CA 1.356 55.262 54.000 -0.157 0.000 0.826 379 D CB -0.361 40.394 40.800 -0.075 0.000 0.971 379 D HN 0.205 nan 8.370 nan 0.000 0.453 380 A N 0.734 123.355 122.820 -0.332 0.000 1.940 380 A HA -0.139 4.180 4.320 -0.002 0.000 0.219 380 A C 2.534 179.838 177.584 -0.467 0.000 1.176 380 A CA 1.218 53.025 52.037 -0.384 0.000 0.631 380 A CB -0.690 18.032 19.000 -0.464 0.000 0.814 380 A HN 0.154 nan 8.150 nan 0.000 0.446 381 V N 0.791 120.367 119.914 -0.563 0.000 2.358 381 V HA -0.213 3.906 4.120 -0.002 0.000 0.246 381 V C 2.210 178.132 176.094 -0.285 0.000 1.047 381 V CA 1.982 64.010 62.300 -0.454 0.000 1.035 381 V CB -0.793 30.766 31.823 -0.440 0.000 0.658 381 V HN 0.573 nan 8.190 nan 0.000 0.452 382 N N -0.238 118.318 118.700 -0.240 0.000 2.270 382 N HA 0.036 4.775 4.740 -0.002 0.000 0.181 382 N C 1.757 177.175 175.510 -0.153 0.000 1.016 382 N CA 1.259 54.209 53.050 -0.167 0.000 0.870 382 N CB 0.120 38.527 38.487 -0.134 0.000 0.979 382 N HN 0.425 nan 8.380 nan 0.000 0.431 383 I N 0.177 120.640 120.570 -0.179 0.000 2.270 383 I HA -0.139 4.030 4.170 -0.002 0.000 0.239 383 I C 1.672 177.671 176.117 -0.196 0.000 1.080 383 I CA 0.469 61.670 61.300 -0.165 0.000 1.383 383 I CB 0.030 37.933 38.000 -0.162 0.000 1.097 383 I HN -0.046 nan 8.210 nan 0.000 0.420 384 L N 0.886 121.941 121.223 -0.279 0.000 2.217 384 L HA -0.050 4.289 4.340 -0.002 0.000 0.211 384 L C 0.712 177.468 176.870 -0.191 0.000 1.107 384 L CA 1.021 55.671 54.840 -0.317 0.000 0.783 384 L CB -0.773 40.987 42.059 -0.498 0.000 0.919 384 L HN 0.196 nan 8.230 nan 0.000 0.442 385 K N -0.583 119.710 120.400 -0.179 0.000 3.451 385 K HA -0.164 4.155 4.320 -0.002 0.000 0.273 385 K C -2.175 174.365 176.600 -0.100 0.000 0.944 385 K CA 0.185 56.394 56.287 -0.129 0.000 0.734 385 K CB -1.866 30.580 32.500 -0.089 0.000 1.437 385 K HN 0.305 nan 8.250 nan 0.000 0.454 386 P HA 0.026 nan 4.420 nan 0.000 0.274 386 P C 0.669 177.917 177.300 -0.087 0.000 1.237 386 P CA -0.176 62.878 63.100 -0.077 0.000 0.793 386 P CB 1.002 32.649 31.700 -0.088 0.000 0.977 387 S N -0.615 115.036 115.700 -0.081 0.000 2.470 387 S HA 0.085 4.554 4.470 -0.002 0.000 0.222 387 S C 0.722 175.231 174.600 -0.152 0.000 1.024 387 S CA 0.448 58.583 58.200 -0.109 0.000 0.931 387 S CB -0.345 62.781 63.200 -0.123 0.000 0.791 387 S HN 0.521 nan 8.310 nan 0.000 0.513 388 T N 1.581 116.035 114.554 -0.168 0.000 2.900 388 T HA 0.678 5.027 4.350 -0.002 0.000 0.295 388 T C -1.314 173.284 174.700 -0.171 0.000 1.044 388 T CA -0.510 61.462 62.100 -0.214 0.000 0.995 388 T CB 2.167 70.852 68.868 -0.305 0.000 1.072 388 T HN 0.256 nan 8.240 nan 0.000 0.473 389 I N 3.081 123.566 120.570 -0.142 0.000 2.499 389 I HA 0.508 4.677 4.170 -0.002 0.000 0.288 389 I C -1.668 174.522 176.117 0.122 0.000 1.048 389 I CA -1.038 60.248 61.300 -0.022 0.000 1.062 389 I CB 0.997 38.917 38.000 -0.134 0.000 1.238 389 I HN 0.455 nan 8.210 nan 0.000 0.426 390 I N 7.251 127.923 120.570 0.169 0.000 2.439 390 I HA 0.360 4.529 4.170 -0.002 0.000 0.283 390 I C 0.503 176.845 176.117 0.376 0.000 1.023 390 I CA -0.486 60.956 61.300 0.237 0.000 1.100 390 I CB 1.136 39.086 38.000 -0.083 0.000 1.238 390 I HN 0.612 nan 8.210 nan 0.000 0.445 391 G N 4.345 113.283 108.800 0.231 0.000 2.351 391 G HA2 0.415 4.374 3.960 -0.002 0.000 0.287 391 G HA3 0.415 4.374 3.960 -0.002 0.000 0.287 391 G C 0.010 174.898 174.900 -0.020 0.000 1.159 391 G CA -0.104 44.905 45.100 -0.150 0.000 0.929 391 G HN 0.446 nan 8.290 nan 0.000 0.435 392 V N 2.464 122.402 119.914 0.039 0.000 3.047 392 V HA 0.311 4.430 4.120 -0.002 0.000 0.374 392 V C 1.313 177.405 176.094 -0.003 0.000 1.399 392 V CA 0.513 62.840 62.300 0.046 0.000 1.251 392 V CB 0.289 32.193 31.823 0.135 0.000 1.228 392 V HN 0.859 nan 8.190 nan 0.000 0.589 393 A N -0.115 122.675 122.820 -0.050 0.000 2.044 393 A HA 0.480 4.799 4.320 -0.002 0.000 0.213 393 A C 1.918 179.464 177.584 -0.063 0.000 1.169 393 A CA 0.936 52.940 52.037 -0.054 0.000 0.724 393 A CB -0.251 18.703 19.000 -0.077 0.000 0.840 393 A HN 1.606 nan 8.150 nan 0.000 0.463 394 G N -1.388 107.364 108.800 -0.079 0.000 2.273 394 G HA2 0.016 3.975 3.960 -0.002 0.000 0.280 394 G HA3 0.016 3.975 3.960 -0.002 0.000 0.280 394 G C 0.621 175.481 174.900 -0.068 0.000 1.047 394 G CA 0.570 45.627 45.100 -0.071 0.000 0.869 394 G HN 1.560 nan 8.290 nan 0.000 0.502 395 A N -0.888 121.885 122.820 -0.078 0.000 2.538 395 A HA 0.773 5.092 4.320 -0.002 0.000 0.269 395 A C 1.709 179.257 177.584 -0.060 0.000 1.231 395 A CA 1.299 53.297 52.037 -0.064 0.000 0.948 395 A CB 0.175 19.137 19.000 -0.063 0.000 1.110 395 A HN 2.585 nan 8.150 nan 0.000 0.529 396 G N -0.393 108.366 108.800 -0.068 0.000 2.526 396 G HA2 -0.086 3.873 3.960 -0.002 0.000 0.250 396 G HA3 -0.086 3.873 3.960 -0.002 0.000 0.250 396 G C -0.170 174.692 174.900 -0.063 0.000 1.289 396 G CA -0.433 44.637 45.100 -0.050 0.000 0.947 396 G HN 0.371 nan 8.290 nan 0.000 0.517 397 R N 0.761 121.244 120.500 -0.028 0.000 5.015 397 R HA 0.255 4.594 4.340 -0.002 0.000 0.181 397 R C 1.980 178.285 176.300 0.009 0.000 2.160 397 R CA -0.100 55.993 56.100 -0.011 0.000 1.752 397 R CB -0.680 29.628 30.300 0.015 0.000 1.324 397 R HN 0.373 nan 8.270 nan 0.000 0.820 398 L N 0.106 121.312 121.223 -0.029 0.000 2.465 398 L HA -0.070 4.269 4.340 -0.002 0.000 0.224 398 L C 0.461 177.463 176.870 0.219 0.000 1.145 398 L CA 1.160 56.012 54.840 0.020 0.000 0.834 398 L CB -0.446 41.561 42.059 -0.087 0.000 0.944 398 L HN 0.404 nan 8.230 nan 0.000 0.451 399 F N 1.536 121.451 119.950 -0.059 0.000 2.541 399 F HA 0.058 4.584 4.527 -0.002 0.000 0.351 399 F C 1.427 177.221 175.800 -0.011 0.000 1.209 399 F CA -0.808 57.183 58.000 -0.015 0.000 1.277 399 F CB 0.442 39.447 39.000 0.008 0.000 1.632 399 F HN -0.001 nan 8.300 nan 0.000 0.619 400 T N 0.125 114.771 114.554 0.154 0.000 2.802 400 T HA 0.084 4.433 4.350 -0.002 0.000 0.305 400 T C -1.563 173.151 174.700 0.024 0.000 1.053 400 T CA -1.421 60.719 62.100 0.068 0.000 1.058 400 T CB 1.457 70.353 68.868 0.046 0.000 0.988 400 T HN 0.136 nan 8.240 nan 0.000 0.539 401 P HA -0.031 nan 4.420 nan 0.000 0.216 401 P C 1.025 178.303 177.300 -0.037 0.000 1.150 401 P CA 1.014 64.097 63.100 -0.028 0.000 0.837 401 P CB -0.023 31.660 31.700 -0.028 0.000 0.786 402 D N -1.334 119.050 120.400 -0.027 0.000 2.182 402 D HA -0.113 4.526 4.640 -0.002 0.000 0.201 402 D C 1.826 178.094 176.300 -0.053 0.000 0.986 402 D CA 0.767 54.745 54.000 -0.036 0.000 0.847 402 D CB -0.466 40.318 40.800 -0.026 0.000 0.942 402 D HN -0.079 nan 8.370 nan 0.000 0.467 403 V N 0.137 120.022 119.914 -0.049 0.000 2.273 403 V HA -0.163 3.956 4.120 -0.002 0.000 0.242 403 V C 2.239 178.261 176.094 -0.121 0.000 1.035 403 V CA 1.141 63.390 62.300 -0.084 0.000 1.013 403 V CB -0.304 31.487 31.823 -0.053 0.000 0.652 403 V HN 0.176 nan 8.190 nan 0.000 0.452 404 I N -0.418 120.088 120.570 -0.107 0.000 2.454 404 I HA -0.198 3.971 4.170 -0.002 0.000 0.254 404 I C 2.603 178.658 176.117 -0.104 0.000 1.156 404 I CA 1.472 62.701 61.300 -0.118 0.000 1.433 404 I CB -0.529 37.408 38.000 -0.105 0.000 1.082 404 I HN 0.152 nan 8.210 nan 0.000 0.432 405 R N 1.077 121.526 120.500 -0.085 0.000 2.090 405 R HA 0.111 4.450 4.340 -0.002 0.000 0.228 405 R C 1.390 177.643 176.300 -0.077 0.000 1.110 405 R CA 0.806 56.862 56.100 -0.074 0.000 0.973 405 R CB -0.296 29.969 30.300 -0.059 0.000 0.869 405 R HN 0.376 nan 8.270 nan 0.000 0.440 409 S N 0.503 116.167 115.700 -0.059 0.000 2.404 409 S HA 0.126 4.595 4.470 -0.002 0.000 0.223 409 S C 1.712 176.283 174.600 -0.049 0.000 1.040 409 S CA 1.216 59.386 58.200 -0.050 0.000 0.957 409 S CB -0.593 62.576 63.200 -0.051 0.000 0.826 409 S HN 0.388 nan 8.310 nan 0.000 0.491 410 I N 2.407 122.939 120.570 -0.062 0.000 2.252 410 I HA -0.057 4.112 4.170 -0.002 0.000 0.245 410 I C 0.541 176.629 176.117 -0.049 0.000 1.102 410 I CA 0.849 62.113 61.300 -0.060 0.000 1.385 410 I CB -0.249 37.703 38.000 -0.080 0.000 1.064 410 I HN 0.290 nan 8.210 nan 0.000 0.414 411 N N 0.417 119.086 118.700 -0.051 0.000 2.314 411 N HA 0.100 4.839 4.740 -0.002 0.000 0.304 411 N C 0.565 176.057 175.510 -0.030 0.000 1.073 411 N CA -0.258 52.768 53.050 -0.040 0.000 0.822 411 N CB 2.296 40.753 38.487 -0.051 0.000 1.280 411 N HN 0.030 nan 8.380 nan 0.000 0.489 412 E N 1.808 121.998 120.200 -0.016 0.000 2.046 412 E HA -0.059 4.290 4.350 -0.002 0.000 0.190 412 E C -0.044 176.556 176.600 -0.000 0.000 0.982 412 E CA 1.371 57.767 56.400 -0.005 0.000 0.800 412 E CB 0.370 30.073 29.700 0.005 0.000 0.756 412 E HN 0.351 nan 8.360 nan 0.000 0.449 413 R N 1.771 122.272 120.500 0.001 0.000 2.664 413 R HA 0.314 4.653 4.340 -0.002 0.000 0.281 413 R C -2.408 173.887 176.300 -0.009 0.000 1.383 413 R CA -1.873 54.234 56.100 0.012 0.000 1.563 413 R CB 1.113 31.431 30.300 0.029 0.000 1.131 413 R HN 0.296 nan 8.270 nan 0.000 0.599 414 P HA 0.066 nan 4.420 nan 0.000 0.272 414 P C -0.093 177.188 177.300 -0.032 0.000 1.223 414 P CA -0.214 62.857 63.100 -0.048 0.000 0.784 414 P CB 1.142 32.803 31.700 -0.065 0.000 0.923 415 V N 4.167 124.039 119.914 -0.070 0.000 2.311 415 V HA 0.311 4.430 4.120 -0.002 0.000 0.275 415 V C 0.462 176.534 176.094 -0.036 0.000 1.022 415 V CA -0.296 61.957 62.300 -0.078 0.000 0.830 415 V CB 0.459 32.137 31.823 -0.242 0.000 1.012 415 V HN 0.369 nan 8.190 nan 0.000 0.452 416 I N 5.794 126.469 120.570 0.175 0.000 2.355 416 I HA 0.482 4.651 4.170 -0.002 0.000 0.288 416 I C -1.010 175.529 176.117 0.703 0.000 0.999 416 I CA -0.163 61.340 61.300 0.339 0.000 1.163 416 I CB 1.321 39.504 38.000 0.304 0.000 1.316 416 I HN 0.343 nan 8.210 nan 0.000 0.454 417 F N 5.038 125.137 119.950 0.249 0.000 2.477 417 F HA 0.632 5.158 4.527 -0.002 0.000 0.335 417 F C 0.245 176.141 175.800 0.160 0.000 1.130 417 F CA -1.451 56.617 58.000 0.114 0.000 0.948 417 F CB 1.961 40.997 39.000 0.059 0.000 1.154 417 F HN 0.377 nan 8.300 nan 0.000 0.439 418 A N 5.555 128.466 122.820 0.152 0.000 2.293 418 A HA 0.696 5.015 4.320 -0.002 0.000 0.312 418 A C -0.288 177.270 177.584 -0.042 0.000 1.309 418 A CA -0.369 51.656 52.037 -0.019 0.000 0.839 418 A CB 0.040 19.083 19.000 0.072 0.000 1.155 418 A HN 0.791 nan 8.150 nan 0.000 0.501 419 L N 1.477 122.674 121.223 -0.042 0.000 2.959 419 L HA 0.234 4.573 4.340 -0.002 0.000 0.259 419 L C 0.597 177.439 176.870 -0.046 0.000 1.185 419 L CA -0.035 54.781 54.840 -0.040 0.000 0.998 419 L CB 0.290 42.355 42.059 0.008 0.000 1.337 419 L HN 0.427 nan 8.230 nan 0.000 0.555 420 S N 1.167 116.827 115.700 -0.067 0.000 2.565 420 S HA 0.345 4.814 4.470 -0.002 0.000 0.276 420 S C 0.031 174.585 174.600 -0.077 0.000 1.326 420 S CA -0.377 57.781 58.200 -0.071 0.000 1.045 420 S CB 0.520 63.668 63.200 -0.088 0.000 0.918 420 S HN 0.277 nan 8.310 nan 0.000 0.505 421 N N 2.690 121.337 118.700 -0.088 0.000 2.272 421 N HA 0.516 5.255 4.740 -0.002 0.000 0.305 421 N C -2.671 172.774 175.510 -0.107 0.000 1.103 421 N CA -1.469 51.512 53.050 -0.115 0.000 0.791 421 N CB 1.754 40.149 38.487 -0.155 0.000 1.356 421 N HN 0.290 nan 8.380 nan 0.000 0.486 422 P HA 0.177 nan 4.420 nan 0.000 0.312 422 P C 0.511 177.748 177.300 -0.106 0.000 1.308 422 P CA 0.020 63.042 63.100 -0.131 0.000 0.743 422 P CB 0.183 31.806 31.700 -0.128 0.000 1.364 423 T N -1.580 112.899 114.554 -0.125 0.000 2.969 423 T HA -0.113 4.236 4.350 -0.002 0.000 0.271 423 T C 1.759 176.457 174.700 -0.003 0.000 1.127 423 T CA 1.623 63.665 62.100 -0.097 0.000 1.102 423 T CB -0.963 67.808 68.868 -0.161 0.000 0.855 423 T HN 0.457 nan 8.240 nan 0.000 0.536 424 A N 1.356 124.163 122.820 -0.020 0.000 1.975 424 A HA 0.009 4.328 4.320 -0.002 0.000 0.215 424 A C 2.259 179.839 177.584 -0.006 0.000 1.170 424 A CA 0.445 52.482 52.037 -0.001 0.000 0.656 424 A CB -0.073 18.920 19.000 -0.012 0.000 0.821 424 A HN 0.364 nan 8.150 nan 0.000 0.449 425 Q N 0.061 119.845 119.800 -0.028 0.000 2.360 425 Q HA 0.332 4.671 4.340 -0.002 0.000 0.202 425 Q C 0.610 176.581 176.000 -0.049 0.000 0.915 425 Q CA 0.510 56.288 55.803 -0.041 0.000 0.943 425 Q CB -0.622 28.083 28.738 -0.056 0.000 1.064 425 Q HN 0.539 nan 8.270 nan 0.000 0.511 426 A N 1.345 124.157 122.820 -0.013 0.000 2.520 426 A HA 0.046 4.365 4.320 -0.002 0.000 0.245 426 A C 0.792 178.354 177.584 -0.036 0.000 1.072 426 A CA -0.126 51.917 52.037 0.010 0.000 0.761 426 A CB 0.356 19.450 19.000 0.156 0.000 1.004 426 A HN 0.078 nan 8.150 nan 0.000 0.499 427 E N 0.164 120.262 120.200 -0.169 0.000 2.209 427 E HA -0.045 4.304 4.350 -0.002 0.000 0.196 427 E C 0.672 177.224 176.600 -0.079 0.000 0.993 427 E CA 1.694 57.904 56.400 -0.316 0.000 0.819 427 E CB -0.405 28.666 29.700 -1.048 0.000 0.745 427 E HN 0.969 nan 8.360 nan 0.000 0.477 428 C N -3.579 115.739 119.300 0.030 0.000 3.167 428 C HA 0.598 5.057 4.460 -0.002 0.000 0.348 428 C C -0.353 174.650 174.990 0.021 0.000 1.394 428 C CA -0.620 58.431 59.018 0.055 0.000 1.204 428 C CB 0.946 28.750 27.740 0.108 0.000 1.467 428 C HN 0.217 nan 8.230 nan 0.000 0.446 429 T N -0.960 113.459 114.554 -0.225 0.000 2.950 429 T HA 0.715 5.064 4.350 -0.002 0.000 0.288 429 T C 1.128 175.260 174.700 -0.946 0.000 1.035 429 T CA 0.234 61.898 62.100 -0.727 0.000 1.028 429 T CB 1.574 70.055 68.868 -0.644 0.000 1.109 429 T HN 2.302 nan 8.240 nan 0.000 0.514 430 A N 0.699 122.759 122.820 -1.267 0.000 1.908 430 A HA -0.084 4.235 4.320 -0.002 0.000 0.218 430 A C 2.277 179.560 177.584 -0.502 0.000 1.181 430 A CA 1.521 53.022 52.037 -0.893 0.000 0.627 430 A CB -1.020 17.899 19.000 -0.134 0.000 0.818 430 A HN 0.940 nan 8.150 nan 0.000 0.445 431 E N -0.110 119.866 120.200 -0.374 0.000 2.038 431 E HA -0.232 4.117 4.350 -0.002 0.000 0.195 431 E C 2.020 178.487 176.600 -0.222 0.000 1.000 431 E CA 1.767 58.056 56.400 -0.185 0.000 0.803 431 E CB -0.294 29.323 29.700 -0.137 0.000 0.750 431 E HN 0.794 nan 8.360 nan 0.000 0.448 432 E N 0.571 120.596 120.200 -0.292 0.000 2.058 432 E HA -0.194 4.155 4.350 -0.002 0.000 0.194 432 E C 2.081 178.495 176.600 -0.311 0.000 0.997 432 E CA 1.144 57.397 56.400 -0.245 0.000 0.801 432 E CB -0.201 29.375 29.700 -0.206 0.000 0.746 432 E HN 0.226 nan 8.360 nan 0.000 0.450 433 A N 0.844 123.346 122.820 -0.529 0.000 1.851 433 A HA -0.221 4.098 4.320 -0.002 0.000 0.216 433 A C 2.009 179.248 177.584 -0.576 0.000 1.195 433 A CA 1.626 53.279 52.037 -0.640 0.000 0.622 433 A CB -1.079 17.197 19.000 -1.206 0.000 0.831 433 A HN 0.321 nan 8.150 nan 0.000 0.444 434 Y N 0.905 120.950 120.300 -0.425 0.000 2.242 434 Y HA -0.165 4.384 4.550 -0.002 0.000 0.291 434 Y C 3.047 178.737 175.900 -0.349 0.000 1.137 434 Y CA 1.656 59.483 58.100 -0.455 0.000 1.181 434 Y CB -0.516 37.605 38.460 -0.565 0.000 0.989 434 Y HN 0.461 nan 8.280 nan 0.000 0.527 435 T N -1.416 113.069 114.554 -0.115 0.000 2.851 435 T HA -0.109 4.240 4.350 -0.002 0.000 0.262 435 T C 1.663 176.308 174.700 -0.091 0.000 1.043 435 T CA 0.662 62.713 62.100 -0.081 0.000 1.140 435 T CB -0.545 68.290 68.868 -0.056 0.000 0.872 435 T HN 0.055 nan 8.240 nan 0.000 0.446 436 L N 2.559 123.710 121.223 -0.120 0.000 2.456 436 L HA 0.104 4.443 4.340 -0.002 0.000 0.224 436 L C 2.296 179.105 176.870 -0.103 0.000 1.148 436 L CA 1.448 56.226 54.840 -0.104 0.000 0.825 436 L CB -0.976 41.015 42.059 -0.114 0.000 0.937 436 L HN 0.611 nan 8.230 nan 0.000 0.450 437 T N -6.300 108.179 114.554 -0.125 0.000 3.040 437 T HA 0.218 4.567 4.350 -0.002 0.000 0.266 437 T C 0.679 175.331 174.700 -0.080 0.000 1.005 437 T CA 0.035 62.071 62.100 -0.106 0.000 0.906 437 T CB 0.195 68.984 68.868 -0.131 0.000 1.082 437 T HN 0.150 nan 8.240 nan 0.000 0.531 438 E N 0.525 120.678 120.200 -0.078 0.000 2.553 438 E HA -0.124 4.225 4.350 -0.002 0.000 0.264 438 E C 0.999 177.568 176.600 -0.051 0.000 1.068 438 E CA 0.585 56.961 56.400 -0.040 0.000 0.774 438 E CB -1.710 27.985 29.700 -0.008 0.000 1.349 438 E HN 0.905 nan 8.360 nan 0.000 0.404 439 G N -0.149 108.532 108.800 -0.198 0.000 2.187 439 G HA2 -0.420 3.539 3.960 -0.002 0.000 0.261 439 G HA3 -0.420 3.539 3.960 -0.002 0.000 0.261 439 G C 0.662 175.528 174.900 -0.056 0.000 1.000 439 G CA 0.710 45.557 45.100 -0.421 0.000 0.718 439 G HN 0.403 nan 8.290 nan 0.000 0.519 440 R N -0.482 120.006 120.500 -0.020 0.000 2.334 440 R HA 0.247 4.586 4.340 -0.002 0.000 0.220 440 R C 1.764 178.083 176.300 0.031 0.000 0.917 440 R CA 0.551 56.673 56.100 0.036 0.000 1.073 440 R CB -0.169 30.141 30.300 0.016 0.000 1.056 440 R HN 0.734 nan 8.270 nan 0.000 0.506 441 C N -0.869 118.430 119.300 -0.003 0.000 2.325 441 C HA 0.613 5.072 4.460 -0.002 0.000 0.370 441 C C 0.197 175.261 174.990 0.122 0.000 1.217 441 C CA -1.087 57.930 59.018 -0.001 0.000 2.254 441 C CB 0.549 28.212 27.740 -0.127 0.000 2.282 441 C HN 0.205 nan 8.230 nan 0.000 0.564 442 L N 2.363 123.677 121.223 0.152 0.000 2.353 442 L HA 0.449 4.788 4.340 -0.002 0.000 0.270 442 L C -0.659 176.428 176.870 0.363 0.000 1.003 442 L CA -0.028 54.971 54.840 0.265 0.000 0.862 442 L CB 0.698 42.879 42.059 0.203 0.000 1.221 442 L HN 0.749 nan 8.230 nan 0.000 0.430 443 F N 3.197 123.237 119.950 0.150 0.000 2.432 443 F HA 0.816 5.342 4.527 -0.001 0.000 0.329 443 F C -0.151 175.697 175.800 0.080 0.000 1.076 443 F CA -0.577 57.468 58.000 0.074 0.000 1.018 443 F CB 1.758 40.558 39.000 -0.334 0.000 1.201 443 F HN 0.423 nan 8.300 nan 0.000 0.489 444 A N 2.775 124.827 122.820 -1.280 0.000 2.540 444 A HA 0.655 4.974 4.320 -0.002 0.000 0.297 444 A C -1.489 175.347 177.584 -1.246 0.000 1.056 444 A CA -0.370 50.946 52.037 -1.201 0.000 0.700 444 A CB 0.965 19.046 19.000 -1.530 0.000 1.280 444 A HN 0.930 nan 8.150 nan 0.000 0.398 445 S N 0.344 115.623 115.700 -0.702 0.000 2.634 445 S HA 0.741 5.210 4.470 -0.002 0.000 0.296 445 S C 0.901 175.384 174.600 -0.196 0.000 1.104 445 S CA -0.156 57.865 58.200 -0.299 0.000 0.920 445 S CB 1.703 64.981 63.200 0.128 0.000 1.111 445 S HN 1.620 nan 8.310 nan 0.000 0.493 446 G N 0.505 109.236 108.800 -0.116 0.000 2.426 446 G HA2 0.213 4.172 3.960 -0.002 0.000 0.214 446 G HA3 0.213 4.172 3.960 -0.002 0.000 0.214 446 G C 0.354 175.191 174.900 -0.105 0.000 1.156 446 G CA 0.113 45.154 45.100 -0.099 0.000 0.802 446 G HN 0.622 nan 8.290 nan 0.000 0.534 447 S N 0.681 116.287 115.700 -0.156 0.000 2.690 447 S HA 0.579 5.048 4.470 -0.002 0.000 0.291 447 S C -2.696 171.713 174.600 -0.318 0.000 1.138 447 S CA -0.987 57.070 58.200 -0.237 0.000 1.013 447 S CB 2.083 65.101 63.200 -0.304 0.000 1.053 447 S HN -0.025 nan 8.310 nan 0.000 0.539 448 P HA 0.443 nan 4.420 nan 0.000 0.275 448 P C -1.229 175.843 177.300 -0.381 0.000 1.227 448 P CA -0.018 62.959 63.100 -0.205 0.000 0.781 448 P CB 0.152 31.811 31.700 -0.069 0.000 0.906 449 F N 0.343 120.368 119.950 0.124 0.000 2.601 449 F HA 0.531 5.057 4.527 -0.002 0.000 0.309 449 F C 1.034 176.918 175.800 0.141 0.000 1.089 449 F CA -0.735 57.352 58.000 0.145 0.000 0.940 449 F CB 2.168 41.300 39.000 0.221 0.000 1.273 449 F HN 0.307 nan 8.300 nan 0.000 0.450 450 G N 1.350 110.347 108.800 0.329 0.000 2.563 450 G HA2 0.562 4.521 3.960 -0.002 0.000 0.283 450 G HA3 0.562 4.521 3.960 -0.002 0.000 0.283 450 G C -2.688 172.333 174.900 0.201 0.000 1.309 450 G CA -1.317 43.911 45.100 0.214 0.000 1.022 450 G HN 0.313 nan 8.290 nan 0.000 0.501 451 P HA 0.271 nan 4.420 nan 0.000 0.272 451 P C -0.726 176.629 177.300 0.091 0.000 1.223 451 P CA -0.220 62.942 63.100 0.103 0.000 0.784 451 P CB 1.409 33.145 31.700 0.060 0.000 0.923 452 V N 2.921 122.880 119.914 0.075 0.000 2.417 452 V HA 0.341 4.460 4.120 -0.002 0.000 0.291 452 V C 0.431 176.590 176.094 0.108 0.000 1.024 452 V CA -0.536 61.816 62.300 0.086 0.000 0.861 452 V CB 1.408 33.290 31.823 0.099 0.000 0.985 452 V HN 0.543 nan 8.190 nan 0.000 0.436 453 K N 5.511 125.962 120.400 0.086 0.000 2.339 453 K HA 0.491 4.810 4.320 -0.002 0.000 0.264 453 K C -0.647 176.013 176.600 0.101 0.000 0.986 453 K CA -0.612 55.723 56.287 0.080 0.000 0.866 453 K CB 1.026 33.548 32.500 0.036 0.000 1.103 453 K HN 0.552 nan 8.250 nan 0.000 0.441 454 L N 3.521 124.839 121.223 0.158 0.000 2.473 454 L HA -0.009 4.330 4.340 -0.002 0.000 0.268 454 L C 1.963 178.880 176.870 0.078 0.000 1.215 454 L CA 0.747 55.669 54.840 0.138 0.000 0.823 454 L CB 1.287 43.478 42.059 0.220 0.000 1.099 454 L HN 1.038 nan 8.230 nan 0.000 0.483 455 T N -0.632 113.956 114.554 0.058 0.000 2.822 455 T HA -0.188 4.161 4.350 -0.002 0.000 0.270 455 T C 0.982 175.704 174.700 0.037 0.000 1.064 455 T CA 1.580 63.702 62.100 0.038 0.000 1.131 455 T CB -0.261 68.623 68.868 0.028 0.000 0.858 455 T HN 0.713 nan 8.240 nan 0.000 0.483 456 D N -0.439 119.991 120.400 0.049 0.000 2.427 456 D HA 0.298 4.937 4.640 -0.002 0.000 0.224 456 D C 1.506 177.825 176.300 0.032 0.000 1.157 456 D CA 0.475 54.499 54.000 0.040 0.000 0.828 456 D CB -0.532 40.294 40.800 0.045 0.000 0.974 456 D HN 0.581 nan 8.370 nan 0.000 0.498 457 G N 0.816 109.633 108.800 0.029 0.000 2.284 457 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.247 457 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.247 457 G C 0.505 175.391 174.900 -0.024 0.000 1.012 457 G CA -0.043 45.059 45.100 0.005 0.000 0.618 457 G HN 0.483 nan 8.290 nan 0.000 0.521 458 R N 0.343 120.835 120.500 -0.013 0.000 2.538 458 R HA 0.416 4.755 4.340 -0.002 0.000 0.282 458 R C 0.120 176.278 176.300 -0.237 0.000 1.009 458 R CA 0.397 56.405 56.100 -0.153 0.000 1.063 458 R CB 0.816 31.082 30.300 -0.056 0.000 0.945 458 R HN 0.182 nan 8.270 nan 0.000 0.414 459 V N 5.350 124.998 119.914 -0.443 0.000 2.417 459 V HA 0.398 4.517 4.120 -0.002 0.000 0.291 459 V C -0.598 175.129 176.094 -0.612 0.000 1.024 459 V CA -0.622 61.480 62.300 -0.331 0.000 0.861 459 V CB 1.065 32.783 31.823 -0.176 0.000 0.985 459 V HN 0.509 nan 8.190 nan 0.000 0.436 460 F N 1.752 121.547 119.950 -0.258 0.000 2.449 460 F HA 0.498 5.024 4.527 -0.002 0.000 0.342 460 F C 0.643 176.254 175.800 -0.315 0.000 1.127 460 F CA -0.591 57.144 58.000 -0.440 0.000 0.975 460 F CB 2.005 40.334 39.000 -1.118 0.000 1.146 460 F HN 0.358 nan 8.300 nan 0.000 0.444 461 T N 4.346 118.891 114.554 -0.014 0.000 3.145 461 T HA 0.261 4.610 4.350 -0.002 0.000 0.362 461 T C -2.550 172.258 174.700 0.180 0.000 1.340 461 T CA -1.656 60.492 62.100 0.080 0.000 1.069 461 T CB 0.048 68.952 68.868 0.060 0.000 1.129 461 T HN 0.183 nan 8.240 nan 0.000 0.585 462 P HA 0.238 nan 4.420 nan 0.000 0.269 462 P C 0.474 177.938 177.300 0.272 0.000 1.217 462 P CA 0.011 63.367 63.100 0.426 0.000 0.783 462 P CB 0.739 32.864 31.700 0.708 0.000 0.898 463 G N 0.505 109.428 108.800 0.205 0.000 2.552 463 G HA2 0.385 4.344 3.960 -0.002 0.000 0.318 463 G HA3 0.385 4.344 3.960 -0.002 0.000 0.318 463 G C -1.192 173.721 174.900 0.021 0.000 1.240 463 G CA -0.497 44.700 45.100 0.161 0.000 1.002 463 G HN 0.517 nan 8.290 nan 0.000 0.493 464 Q N -0.212 119.544 119.800 -0.074 0.000 2.401 464 Q HA 0.410 4.749 4.340 -0.002 0.000 0.260 464 Q C 0.113 175.818 176.000 -0.491 0.000 1.034 464 Q CA -0.662 55.040 55.803 -0.168 0.000 0.737 464 Q CB 1.208 29.966 28.738 0.033 0.000 1.227 464 Q HN 0.639 nan 8.270 nan 0.000 0.488 465 G N 3.960 112.432 108.800 -0.547 0.000 2.916 465 G HA2 0.010 3.969 3.960 -0.002 0.000 0.280 465 G HA3 0.010 3.969 3.960 -0.002 0.000 0.280 465 G C -0.219 174.544 174.900 -0.228 0.000 0.758 465 G CA -0.065 44.681 45.100 -0.590 0.000 1.993 465 G HN 0.452 nan 8.290 nan 0.000 0.564 466 N N 1.140 119.775 118.700 -0.109 0.000 2.284 466 N HA 0.051 4.790 4.740 -0.002 0.000 0.300 466 N C 0.881 176.530 175.510 0.232 0.000 1.047 466 N CA -0.661 52.462 53.050 0.122 0.000 0.821 466 N CB 1.413 40.048 38.487 0.247 0.000 1.337 466 N HN 0.330 nan 8.380 nan 0.000 0.482 467 N N 1.954 120.821 118.700 0.277 0.000 2.635 467 N HA -0.120 4.619 4.740 -0.002 0.000 0.191 467 N C 1.278 177.147 175.510 0.599 0.000 1.155 467 N CA 0.432 53.711 53.050 0.382 0.000 0.927 467 N CB -0.187 38.491 38.487 0.318 0.000 0.976 467 N HN 0.270 nan 8.380 nan 0.000 0.448 468 V N -0.467 119.733 119.914 0.478 0.000 2.626 468 V HA -0.157 3.962 4.120 -0.002 0.000 0.252 468 V C 1.037 177.098 176.094 -0.054 0.000 1.067 468 V CA 1.288 63.719 62.300 0.219 0.000 1.081 468 V CB -0.738 31.032 31.823 -0.088 0.000 0.686 468 V HN 0.295 nan 8.190 nan 0.000 0.468 469 Y N -1.009 119.304 120.300 0.021 0.000 2.583 469 Y HA 0.100 4.649 4.550 -0.002 0.000 0.293 469 Y C 1.971 177.890 175.900 0.032 0.000 1.157 469 Y CA 0.940 59.039 58.100 -0.002 0.000 1.315 469 Y CB 0.425 38.895 38.460 0.017 0.000 1.021 469 Y HN 0.227 nan 8.280 nan 0.000 0.536 470 I N -2.195 118.516 120.570 0.234 0.000 3.739 470 I HA -0.116 4.053 4.170 -0.002 0.000 0.272 470 I C 1.962 178.185 176.117 0.177 0.000 1.167 470 I CA 0.517 61.949 61.300 0.220 0.000 1.386 470 I CB -0.864 37.327 38.000 0.318 0.000 1.490 470 I HN 0.156 nan 8.210 nan 0.000 0.452 471 F N 3.248 123.310 119.950 0.186 0.000 2.269 471 F HA 0.030 4.556 4.527 -0.002 0.000 0.301 471 F C -0.723 175.095 175.800 0.030 0.000 1.082 471 F CA 0.587 58.710 58.000 0.205 0.000 1.360 471 F CB -2.684 36.576 39.000 0.435 0.000 1.041 471 F HN 0.037 nan 8.300 nan 0.000 0.512 472 P HA -0.012 nan 4.420 nan 0.000 0.216 472 P C 1.992 179.072 177.300 -0.366 0.000 1.153 472 P CA 2.187 64.954 63.100 -0.555 0.000 0.844 472 P CB -0.389 30.984 31.700 -0.546 0.000 0.787 473 G N 0.103 108.757 108.800 -0.243 0.000 2.403 473 G HA2 -0.131 3.828 3.960 -0.002 0.000 0.216 473 G HA3 -0.131 3.828 3.960 -0.002 0.000 0.216 473 G C 1.725 176.526 174.900 -0.165 0.000 1.154 473 G CA 0.473 45.471 45.100 -0.171 0.000 0.784 473 G HN 0.132 nan 8.290 nan 0.000 0.538 474 V N 1.734 121.554 119.914 -0.157 0.000 2.261 474 V HA -0.154 3.965 4.120 -0.002 0.000 0.246 474 V C 3.360 179.314 176.094 -0.235 0.000 1.047 474 V CA 2.080 64.255 62.300 -0.209 0.000 1.015 474 V CB -0.978 30.694 31.823 -0.252 0.000 0.642 474 V HN 0.458 nan 8.190 nan 0.000 0.446 475 A N -0.209 122.463 122.820 -0.247 0.000 1.892 475 A HA -0.261 4.058 4.320 -0.002 0.000 0.218 475 A C 2.179 179.620 177.584 -0.237 0.000 1.188 475 A CA 2.387 54.265 52.037 -0.265 0.000 0.631 475 A CB -0.720 17.969 19.000 -0.517 0.000 0.822 475 A HN 0.425 nan 8.150 nan 0.000 0.447 476 L N -0.261 120.808 121.223 -0.257 0.000 1.944 476 L HA -0.171 4.168 4.340 -0.002 0.000 0.218 476 L C 2.833 179.624 176.870 -0.132 0.000 1.075 476 L CA 2.548 57.273 54.840 -0.191 0.000 0.767 476 L CB -1.299 40.651 42.059 -0.182 0.000 0.890 476 L HN 0.416 nan 8.230 nan 0.000 0.434 477 A N -1.096 121.654 122.820 -0.117 0.000 1.869 477 A HA -0.259 4.060 4.320 -0.002 0.000 0.218 477 A C 2.289 179.842 177.584 -0.052 0.000 1.203 477 A CA 2.814 54.812 52.037 -0.064 0.000 0.638 477 A CB -1.418 17.547 19.000 -0.058 0.000 0.831 477 A HN 0.377 nan 8.150 nan 0.000 0.450 478 V N -0.059 119.801 119.914 -0.089 0.000 2.380 478 V HA -0.306 3.813 4.120 -0.002 0.000 0.251 478 V C 2.407 178.481 176.094 -0.033 0.000 1.063 478 V CA 2.164 64.423 62.300 -0.068 0.000 1.055 478 V CB -0.686 31.078 31.823 -0.097 0.000 0.657 478 V HN 0.571 nan 8.190 nan 0.000 0.455 479 I N -0.741 119.804 120.570 -0.042 0.000 2.193 479 I HA -0.205 3.964 4.170 -0.002 0.000 0.240 479 I C 2.292 178.417 176.117 0.015 0.000 1.084 479 I CA 1.463 62.754 61.300 -0.015 0.000 1.365 479 I CB -0.241 37.741 38.000 -0.031 0.000 1.064 479 I HN 0.236 nan 8.210 nan 0.000 0.410 480 L N -0.130 121.094 121.223 0.001 0.000 2.127 480 L HA -0.254 4.085 4.340 -0.002 0.000 0.211 480 L C 2.312 179.284 176.870 0.170 0.000 1.089 480 L CA 1.107 55.975 54.840 0.046 0.000 0.757 480 L CB -0.715 41.292 42.059 -0.087 0.000 0.899 480 L HN 0.422 nan 8.230 nan 0.000 0.434 481 C N -0.234 119.131 119.300 0.108 0.000 2.576 481 C HA 0.074 4.533 4.460 -0.002 0.000 0.267 481 C C 1.188 176.198 174.990 0.033 0.000 1.364 481 C CA -0.314 58.729 59.018 0.043 0.000 1.723 481 C CB -1.985 25.697 27.740 -0.097 0.000 1.778 481 C HN 0.616 nan 8.230 nan 0.000 0.572 482 N N 0.655 119.397 118.700 0.071 0.000 2.727 482 N HA -0.148 4.591 4.740 -0.002 0.000 0.249 482 N C -0.378 175.177 175.510 0.075 0.000 1.048 482 N CA 0.192 53.289 53.050 0.078 0.000 0.714 482 N CB -0.714 37.857 38.487 0.140 0.000 0.959 482 N HN 0.493 nan 8.380 nan 0.000 0.544 483 T N 0.009 114.587 114.554 0.040 0.000 2.926 483 T HA 0.108 4.457 4.350 -0.002 0.000 0.307 483 T C 1.579 176.247 174.700 -0.054 0.000 1.059 483 T CA 0.038 62.167 62.100 0.049 0.000 1.122 483 T CB 0.975 69.855 68.868 0.020 0.000 0.972 483 T HN 0.274 nan 8.240 nan 0.000 0.545 484 R N 1.089 121.520 120.500 -0.116 0.000 2.279 484 R HA 0.227 4.566 4.340 -0.002 0.000 0.195 484 R C -0.019 175.931 176.300 -0.584 0.000 0.905 484 R CA 0.174 56.054 56.100 -0.366 0.000 1.044 484 R CB 0.339 30.349 30.300 -0.483 0.000 1.056 484 R HN 0.634 nan 8.270 nan 0.000 0.535 485 H N -0.238 118.864 119.070 0.054 0.000 3.046 485 H HA 0.424 4.978 4.556 -0.003 0.000 0.363 485 H C -1.285 174.100 175.328 0.096 0.000 1.203 485 H CA -0.753 55.347 56.048 0.086 0.000 1.169 485 H CB 2.123 31.931 29.762 0.077 0.000 1.851 485 H HN -0.105 nan 8.280 nan 0.000 0.546 486 I N 1.994 122.714 120.570 0.250 0.000 2.378 486 I HA 0.369 4.538 4.170 -0.002 0.000 0.291 486 I C -0.006 176.246 176.117 0.225 0.000 0.992 486 I CA -0.562 60.843 61.300 0.175 0.000 1.154 486 I CB 1.563 39.654 38.000 0.151 0.000 1.315 486 I HN 0.529 nan 8.210 nan 0.000 0.448 487 S N 2.571 118.375 115.700 0.175 0.000 2.593 487 S HA 0.342 4.811 4.470 -0.002 0.000 0.297 487 S C 0.448 175.193 174.600 0.242 0.000 1.112 487 S CA -0.787 57.534 58.200 0.202 0.000 1.043 487 S CB 1.699 65.004 63.200 0.175 0.000 1.054 487 S HN 0.571 nan 8.310 nan 0.000 0.516 488 D N 1.847 122.424 120.400 0.296 0.000 2.265 488 D HA -0.067 4.572 4.640 -0.002 0.000 0.208 488 D C 1.721 178.181 176.300 0.267 0.000 0.977 488 D CA 1.231 55.463 54.000 0.386 0.000 0.871 488 D CB -0.441 40.513 40.800 0.256 0.000 0.925 488 D HN 0.594 nan 8.370 nan 0.000 0.485 489 S N 0.176 115.958 115.700 0.137 0.000 2.402 489 S HA -0.091 4.378 4.470 -0.002 0.000 0.229 489 S C 2.370 176.837 174.600 -0.223 0.000 1.021 489 S CA 0.322 58.535 58.200 0.022 0.000 0.974 489 S CB -0.235 63.029 63.200 0.106 0.000 0.800 489 S HN 0.126 nan 8.310 nan 0.000 0.484 490 V N 1.388 121.128 119.914 -0.290 0.000 2.332 490 V HA -0.209 3.910 4.120 -0.002 0.000 0.248 490 V C 1.927 177.732 176.094 -0.482 0.000 1.055 490 V CA 1.832 63.805 62.300 -0.545 0.000 1.038 490 V CB -0.906 30.595 31.823 -0.536 0.000 0.651 490 V HN 0.458 nan 8.190 nan 0.000 0.450 491 F N -1.020 118.869 119.950 -0.103 0.000 2.234 491 F HA -0.088 4.438 4.527 -0.002 0.000 0.299 491 F C 2.208 177.989 175.800 -0.031 0.000 1.087 491 F CA 1.221 59.196 58.000 -0.041 0.000 1.340 491 F CB -0.362 38.651 39.000 0.023 0.000 1.031 491 F HN 0.047 nan 8.300 nan 0.000 0.500 492 L N 0.210 121.499 121.223 0.111 0.000 2.017 492 L HA -0.232 4.107 4.340 -0.002 0.000 0.208 492 L C 2.590 179.451 176.870 -0.016 0.000 1.073 492 L CA 1.772 56.650 54.840 0.064 0.000 0.745 492 L CB -0.307 41.782 42.059 0.049 0.000 0.894 492 L HN 0.137 nan 8.230 nan 0.000 0.432 493 E N 0.458 120.566 120.200 -0.153 0.000 2.031 493 E HA -0.218 4.131 4.350 -0.002 0.000 0.193 493 E C 1.996 178.536 176.600 -0.101 0.000 0.994 493 E CA 1.897 58.179 56.400 -0.197 0.000 0.800 493 E CB -0.344 29.053 29.700 -0.506 0.000 0.752 493 E HN 0.494 nan 8.360 nan 0.000 0.447 494 A N 1.244 123.996 122.820 -0.113 0.000 1.859 494 A HA -0.186 4.133 4.320 -0.002 0.000 0.217 494 A C 2.551 180.159 177.584 0.039 0.000 1.198 494 A CA 3.086 55.099 52.037 -0.040 0.000 0.629 494 A CB -1.465 17.511 19.000 -0.040 0.000 0.830 494 A HN 0.447 nan 8.150 nan 0.000 0.446 495 A N -0.232 122.636 122.820 0.079 0.000 1.927 495 A HA -0.267 4.052 4.320 -0.002 0.000 0.220 495 A C 2.097 179.722 177.584 0.068 0.000 1.185 495 A CA 2.187 54.288 52.037 0.106 0.000 0.639 495 A CB -0.579 18.497 19.000 0.126 0.000 0.820 495 A HN 0.627 nan 8.150 nan 0.000 0.451 496 K N -0.428 119.997 120.400 0.043 0.000 2.057 496 K HA -0.054 4.265 4.320 -0.002 0.000 0.207 496 K C 2.263 178.882 176.600 0.031 0.000 1.049 496 K CA 1.158 57.465 56.287 0.033 0.000 0.931 496 K CB -0.364 32.151 32.500 0.024 0.000 0.714 496 K HN 0.453 nan 8.250 nan 0.000 0.440 497 A N 1.361 124.198 122.820 0.029 0.000 1.972 497 A HA -0.130 4.189 4.320 -0.002 0.000 0.219 497 A C 2.081 179.693 177.584 0.047 0.000 1.169 497 A CA 1.063 53.119 52.037 0.032 0.000 0.635 497 A CB -0.362 18.651 19.000 0.022 0.000 0.810 497 A HN 0.240 nan 8.150 nan 0.000 0.446 498 L N -0.750 120.511 121.223 0.063 0.000 2.034 498 L HA -0.033 4.306 4.340 -0.002 0.000 0.203 498 L C 2.586 179.486 176.870 0.049 0.000 1.074 498 L CA 2.854 57.747 54.840 0.089 0.000 0.748 498 L CB -1.146 40.995 42.059 0.136 0.000 0.905 498 L HN 0.361 nan 8.230 nan 0.000 0.439 499 T N -1.603 112.959 114.554 0.013 0.000 2.803 499 T HA -0.190 4.159 4.350 -0.002 0.000 0.269 499 T C 2.132 176.826 174.700 -0.010 0.000 1.052 499 T CA 1.840 63.917 62.100 -0.039 0.000 1.136 499 T CB -0.636 68.202 68.868 -0.050 0.000 0.864 499 T HN 0.659 nan 8.240 nan 0.000 0.467 500 S N 0.665 116.373 115.700 0.013 0.000 2.500 500 S HA -0.098 4.371 4.470 -0.002 0.000 0.239 500 S C 1.778 176.392 174.600 0.023 0.000 0.989 500 S CA 0.887 59.098 58.200 0.019 0.000 0.951 500 S CB -0.519 62.697 63.200 0.026 0.000 0.759 500 S HN 0.818 nan 8.310 nan 0.000 0.523 501 Q N 0.058 119.876 119.800 0.030 0.000 2.319 501 Q HA 0.386 4.725 4.340 -0.002 0.000 0.202 501 Q C 0.117 176.139 176.000 0.037 0.000 0.896 501 Q CA -0.164 55.663 55.803 0.040 0.000 0.942 501 Q CB 0.218 28.992 28.738 0.060 0.000 1.083 501 Q HN 0.517 nan 8.270 nan 0.000 0.510 502 L N 2.620 123.855 121.223 0.020 0.000 2.305 502 L HA 0.215 4.554 4.340 -0.002 0.000 0.281 502 L C 0.217 177.098 176.870 0.017 0.000 1.085 502 L CA -0.112 54.737 54.840 0.015 0.000 0.813 502 L CB 1.304 43.352 42.059 -0.020 0.000 1.157 502 L HN 0.045 nan 8.230 nan 0.000 0.436 503 T N -0.338 114.231 114.554 0.025 0.000 2.875 503 T HA 0.161 4.510 4.350 -0.002 0.000 0.284 503 T C 0.693 175.406 174.700 0.022 0.000 0.995 503 T CA -0.784 61.330 62.100 0.023 0.000 1.060 503 T CB 1.141 70.024 68.868 0.025 0.000 0.967 503 T HN 0.601 nan 8.240 nan 0.000 0.476 504 D N 2.261 122.673 120.400 0.019 0.000 2.271 504 D HA -0.071 4.568 4.640 -0.002 0.000 0.207 504 D C 1.531 177.843 176.300 0.020 0.000 0.983 504 D CA 1.086 55.097 54.000 0.020 0.000 0.878 504 D CB 0.028 40.839 40.800 0.017 0.000 0.920 504 D HN 0.698 nan 8.370 nan 0.000 0.479 505 E N 0.629 120.840 120.200 0.019 0.000 2.076 505 E HA -0.073 4.276 4.350 -0.002 0.000 0.190 505 E C 1.998 178.610 176.600 0.021 0.000 0.979 505 E CA 0.721 57.130 56.400 0.016 0.000 0.807 505 E CB -0.204 29.504 29.700 0.014 0.000 0.761 505 E HN 0.449 nan 8.360 nan 0.000 0.454 506 E N 0.564 120.782 120.200 0.029 0.000 2.072 506 E HA -0.164 4.185 4.350 -0.002 0.000 0.191 506 E C 2.105 178.732 176.600 0.046 0.000 0.985 506 E CA 0.730 57.155 56.400 0.041 0.000 0.801 506 E CB -0.292 29.439 29.700 0.052 0.000 0.750 506 E HN 0.130 nan 8.360 nan 0.000 0.452 507 L N 1.617 122.864 121.223 0.040 0.000 2.042 507 L HA -0.063 4.276 4.340 -0.002 0.000 0.210 507 L C 2.023 178.926 176.870 0.055 0.000 1.076 507 L CA 1.760 56.628 54.840 0.047 0.000 0.749 507 L CB -0.504 41.575 42.059 0.034 0.000 0.893 507 L HN 0.062 nan 8.230 nan 0.000 0.432 508 A N -1.462 121.380 122.820 0.036 0.000 2.324 508 A HA 0.026 4.345 4.320 -0.002 0.000 0.240 508 A C 1.631 179.217 177.584 0.003 0.000 1.347 508 A CA 0.437 52.488 52.037 0.024 0.000 1.036 508 A CB -0.540 18.467 19.000 0.011 0.000 0.917 508 A HN 0.696 nan 8.150 nan 0.000 0.519 509 Q N -2.286 117.527 119.800 0.021 0.000 2.126 509 Q HA 0.258 4.597 4.340 -0.002 0.000 0.233 509 Q C 0.953 176.975 176.000 0.037 0.000 0.788 509 Q CA 0.497 56.294 55.803 -0.009 0.000 0.968 509 Q CB 0.986 29.729 28.738 0.007 0.000 1.163 509 Q HN 0.925 nan 8.270 nan 0.000 0.471 510 G N 1.580 110.449 108.800 0.115 0.000 2.192 510 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.193 510 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.193 510 G C -0.122 174.915 174.900 0.228 0.000 0.999 510 G CA -0.584 44.651 45.100 0.225 0.000 0.659 510 G HN 0.062 nan 8.290 nan 0.000 0.503 511 R N 0.134 120.727 120.500 0.154 0.000 2.265 511 R HA 0.570 4.909 4.340 -0.002 0.000 0.314 511 R C 0.754 177.104 176.300 0.085 0.000 1.053 511 R CA -0.352 55.833 56.100 0.142 0.000 0.931 511 R CB 0.783 31.156 30.300 0.121 0.000 1.024 511 R HN 0.230 nan 8.270 nan 0.000 0.457 512 L N 2.843 124.098 121.223 0.053 0.000 2.769 512 L HA 0.298 4.637 4.340 -0.002 0.000 0.240 512 L C -0.666 175.889 176.870 -0.524 0.000 1.163 512 L CA 0.041 54.783 54.840 -0.162 0.000 0.962 512 L CB 0.097 42.073 42.059 -0.138 0.000 1.258 512 L HN 0.559 nan 8.230 nan 0.000 0.513 513 Y N -1.148 119.110 120.300 -0.070 0.000 2.544 513 Y HA 0.416 4.965 4.550 -0.002 0.000 0.342 513 Y C -2.492 173.380 175.900 -0.047 0.000 1.062 513 Y CA -2.540 55.454 58.100 -0.177 0.000 1.023 513 Y CB 1.518 39.709 38.460 -0.447 0.000 1.308 513 Y HN -0.190 nan 8.280 nan 0.000 0.457 514 P HA 0.143 nan 4.420 nan 0.000 0.271 514 P C -2.600 174.872 177.300 0.286 0.000 1.216 514 P CA -1.153 62.066 63.100 0.198 0.000 0.776 514 P CB 0.049 31.866 31.700 0.195 0.000 0.881 515 P HA -0.140 nan 4.420 nan 0.000 0.261 515 P C 0.932 178.335 177.300 0.172 0.000 1.158 515 P CA 0.239 63.439 63.100 0.167 0.000 0.758 515 P CB 0.259 32.020 31.700 0.101 0.000 0.763 516 L N 5.091 126.404 121.223 0.150 0.000 2.079 516 L HA -0.188 4.151 4.340 -0.002 0.000 0.210 516 L C 2.214 179.069 176.870 -0.026 0.000 1.081 516 L CA 2.221 57.078 54.840 0.028 0.000 0.752 516 L CB -1.552 40.525 42.059 0.030 0.000 0.896 516 L HN 0.464 nan 8.230 nan 0.000 0.433 517 A N -0.302 122.526 122.820 0.013 0.000 2.084 517 A HA -0.184 4.135 4.320 -0.002 0.000 0.221 517 A C 1.284 178.859 177.584 -0.014 0.000 1.161 517 A CA 1.799 53.834 52.037 -0.003 0.000 0.653 517 A CB -0.741 18.267 19.000 0.013 0.000 0.802 517 A HN 0.695 nan 8.150 nan 0.000 0.457 518 N N -0.792 117.908 118.700 -0.000 0.000 2.328 518 N HA 0.168 4.907 4.740 -0.002 0.000 0.247 518 N C 0.667 176.161 175.510 -0.026 0.000 1.165 518 N CA -0.112 52.937 53.050 -0.003 0.000 0.873 518 N CB 0.002 38.507 38.487 0.030 0.000 1.125 518 N HN 0.543 nan 8.380 nan 0.000 0.513 519 I N 0.769 121.282 120.570 -0.095 0.000 2.756 519 I HA -0.286 3.883 4.170 -0.002 0.000 0.262 519 I C 1.677 177.713 176.117 -0.135 0.000 1.225 519 I CA 1.141 62.335 61.300 -0.178 0.000 1.472 519 I CB 0.367 38.159 38.000 -0.347 0.000 1.094 519 I HN 0.028 nan 8.210 nan 0.000 0.454 520 Q N 1.209 120.949 119.800 -0.100 0.000 2.046 520 Q HA -0.241 4.098 4.340 -0.002 0.000 0.200 520 Q C 1.850 177.811 176.000 -0.065 0.000 0.975 520 Q CA 2.043 57.794 55.803 -0.087 0.000 0.836 520 Q CB -0.861 27.836 28.738 -0.069 0.000 0.896 520 Q HN 0.700 nan 8.270 nan 0.000 0.428 521 E N 0.773 120.948 120.200 -0.042 0.000 2.076 521 E HA -0.051 4.298 4.350 -0.002 0.000 0.190 521 E C 2.050 178.642 176.600 -0.013 0.000 0.979 521 E CA 0.966 57.351 56.400 -0.025 0.000 0.807 521 E CB -0.415 29.278 29.700 -0.012 0.000 0.761 521 E HN 0.131 nan 8.360 nan 0.000 0.454 522 V N 1.769 121.685 119.914 0.002 0.000 2.282 522 V HA -0.305 3.814 4.120 -0.002 0.000 0.249 522 V C 2.517 178.619 176.094 0.014 0.000 1.057 522 V CA 2.201 64.525 62.300 0.039 0.000 1.032 522 V CB -0.602 31.282 31.823 0.101 0.000 0.645 522 V HN 0.307 nan 8.190 nan 0.000 0.447 523 S N -0.593 115.088 115.700 -0.032 0.000 2.370 523 S HA -0.150 4.319 4.470 -0.002 0.000 0.226 523 S C 1.841 176.403 174.600 -0.063 0.000 1.033 523 S CA 1.763 59.923 58.200 -0.066 0.000 1.011 523 S CB -0.355 62.767 63.200 -0.130 0.000 0.852 523 S HN 0.489 nan 8.310 nan 0.000 0.457 524 I N 1.968 122.504 120.570 -0.057 0.000 2.179 524 I HA -0.211 3.958 4.170 -0.002 0.000 0.242 524 I C 2.045 178.144 176.117 -0.030 0.000 1.088 524 I CA 0.937 62.206 61.300 -0.052 0.000 1.357 524 I CB -0.363 37.608 38.000 -0.047 0.000 1.051 524 I HN 0.229 nan 8.210 nan 0.000 0.409 525 N N 0.826 119.519 118.700 -0.012 0.000 2.104 525 N HA -0.170 4.569 4.740 -0.002 0.000 0.190 525 N C 1.849 177.364 175.510 0.007 0.000 1.024 525 N CA 1.359 54.412 53.050 0.005 0.000 0.853 525 N CB -0.310 38.188 38.487 0.017 0.000 1.008 525 N HN 0.282 nan 8.380 nan 0.000 0.424 526 I N 1.302 121.875 120.570 0.004 0.000 2.099 526 I HA -0.231 3.938 4.170 -0.002 0.000 0.239 526 I C 2.323 178.428 176.117 -0.019 0.000 1.066 526 I CA 1.122 62.423 61.300 0.001 0.000 1.324 526 I CB -1.267 36.735 38.000 0.003 0.000 1.037 526 I HN 0.054 nan 8.210 nan 0.000 0.401 527 A N 0.962 123.757 122.820 -0.041 0.000 1.948 527 A HA -0.210 4.109 4.320 -0.002 0.000 0.220 527 A C 2.321 179.898 177.584 -0.013 0.000 1.177 527 A CA 1.644 53.650 52.037 -0.052 0.000 0.636 527 A CB -0.837 18.114 19.000 -0.082 0.000 0.815 527 A HN 0.407 nan 8.150 nan 0.000 0.449 528 I N -0.215 120.355 120.570 0.002 0.000 2.179 528 I HA -0.263 3.906 4.170 -0.002 0.000 0.242 528 I C 2.310 178.463 176.117 0.060 0.000 1.088 528 I CA 1.431 62.753 61.300 0.036 0.000 1.357 528 I CB -0.170 37.848 38.000 0.030 0.000 1.051 528 I HN 0.145 nan 8.210 nan 0.000 0.409 529 K N 0.494 120.921 120.400 0.044 0.000 2.063 529 K HA -0.090 4.229 4.320 -0.002 0.000 0.208 529 K C 2.144 178.792 176.600 0.081 0.000 1.048 529 K CA 1.247 57.569 56.287 0.059 0.000 0.928 529 K CB -1.070 31.453 32.500 0.037 0.000 0.713 529 K HN 0.233 nan 8.250 nan 0.000 0.442 530 V N 2.123 122.061 119.914 0.040 0.000 2.407 530 V HA -0.223 3.896 4.120 -0.002 0.000 0.248 530 V C 2.675 178.842 176.094 0.121 0.000 1.055 530 V CA 2.328 64.648 62.300 0.035 0.000 1.049 530 V CB -1.318 30.467 31.823 -0.063 0.000 0.662 530 V HN 0.539 nan 8.190 nan 0.000 0.455 531 T N -1.940 112.688 114.554 0.124 0.000 2.904 531 T HA -0.156 4.193 4.350 -0.002 0.000 0.267 531 T C 1.629 176.493 174.700 0.273 0.000 1.059 531 T CA 1.393 63.612 62.100 0.199 0.000 1.137 531 T CB -0.308 68.715 68.868 0.257 0.000 0.879 531 T HN 0.584 nan 8.240 nan 0.000 0.467 532 E N 0.101 120.429 120.200 0.212 0.000 2.077 532 E HA -0.111 4.238 4.350 -0.002 0.000 0.193 532 E C 1.883 178.590 176.600 0.179 0.000 0.989 532 E CA 1.355 57.864 56.400 0.182 0.000 0.800 532 E CB -0.318 29.459 29.700 0.130 0.000 0.746 532 E HN 0.714 nan 8.360 nan 0.000 0.452 533 Y N 1.555 121.894 120.300 0.066 0.000 2.133 533 Y HA -0.180 4.370 4.550 0.001 0.000 0.287 533 Y C 2.087 178.008 175.900 0.035 0.000 1.134 533 Y CA 1.274 59.398 58.100 0.040 0.000 1.133 533 Y CB -0.237 38.230 38.460 0.013 0.000 0.987 533 Y HN -0.084 nan 8.280 nan 0.000 0.502 534 L N -0.860 120.476 121.223 0.188 0.000 2.013 534 L HA -0.323 4.016 4.340 -0.002 0.000 0.212 534 L C 2.293 179.101 176.870 -0.103 0.000 1.073 534 L CA 2.013 56.873 54.840 0.033 0.000 0.753 534 L CB -0.842 41.227 42.059 0.016 0.000 0.890 534 L HN 0.321 nan 8.230 nan 0.000 0.432 535 Y N -0.732 119.551 120.300 -0.028 0.000 2.200 535 Y HA -0.229 4.319 4.550 -0.003 0.000 0.290 535 Y C 2.566 178.401 175.900 -0.109 0.000 1.137 535 Y CA 1.001 59.064 58.100 -0.060 0.000 1.163 535 Y CB -0.204 38.237 38.460 -0.031 0.000 0.988 535 Y HN 0.168 nan 8.280 nan 0.000 0.518 536 A N -0.160 122.679 122.820 0.031 0.000 2.067 536 A HA -0.142 4.177 4.320 -0.002 0.000 0.219 536 A C 1.488 178.978 177.584 -0.158 0.000 1.158 536 A CA 1.538 53.537 52.037 -0.062 0.000 0.661 536 A CB -0.376 18.578 19.000 -0.076 0.000 0.801 536 A HN 0.482 nan 8.150 nan 0.000 0.452 537 N N -0.629 117.916 118.700 -0.258 0.000 2.214 537 N HA 0.126 4.865 4.740 -0.002 0.000 0.214 537 N C -0.623 174.791 175.510 -0.161 0.000 1.132 537 N CA 0.030 52.920 53.050 -0.267 0.000 0.856 537 N CB 0.494 38.692 38.487 -0.481 0.000 1.020 537 N HN 0.111 nan 8.380 nan 0.000 0.509 541 F N 0.801 120.651 119.950 -0.166 0.000 2.706 541 F HA 0.298 4.822 4.527 -0.005 0.000 0.313 541 F C 1.305 177.164 175.800 0.097 0.000 1.096 541 F CA -0.128 57.865 58.000 -0.012 0.000 1.219 541 F CB 0.617 39.624 39.000 0.012 0.000 1.051 541 F HN 0.593 nan 8.300 nan 0.000 0.568 542 R N 1.922 122.548 120.500 0.210 0.000 2.489 542 R HA 0.070 4.409 4.340 -0.002 0.000 0.287 542 R C -1.234 175.272 176.300 0.344 0.000 1.053 542 R CA 0.267 56.528 56.100 0.269 0.000 1.036 542 R CB 0.123 30.598 30.300 0.291 0.000 0.966 542 R HN 0.298 nan 8.270 nan 0.000 0.432 543 Y N 4.001 124.388 120.300 0.145 0.000 2.442 543 Y HA 0.609 5.161 4.550 0.003 0.000 0.344 543 Y C -2.454 173.474 175.900 0.047 0.000 0.976 543 Y CA -2.297 55.857 58.100 0.090 0.000 1.040 543 Y CB 1.049 39.554 38.460 0.076 0.000 1.228 543 Y HN 0.510 nan 8.280 nan 0.000 0.451 544 P HA 0.207 nan 4.420 nan 0.000 0.279 544 P C -1.287 175.987 177.300 -0.043 0.000 1.282 544 P CA -0.603 62.553 63.100 0.093 0.000 0.788 544 P CB 1.091 32.814 31.700 0.038 0.000 1.139 545 E N 1.154 121.277 120.200 -0.128 0.000 2.229 545 E HA 0.207 4.556 4.350 -0.002 0.000 0.283 545 E C -1.848 174.466 176.600 -0.477 0.000 1.030 545 E CA -2.001 54.129 56.400 -0.449 0.000 0.836 545 E CB 0.323 29.716 29.700 -0.512 0.000 1.068 545 E HN 0.236 nan 8.360 nan 0.000 0.401 546 P HA -0.009 nan 4.420 nan 0.000 0.269 546 P C -0.041 177.061 177.300 -0.330 0.000 1.209 546 P CA 0.175 62.987 63.100 -0.479 0.000 0.776 546 P CB 1.077 32.379 31.700 -0.662 0.000 0.876 547 E N 0.392 120.470 120.200 -0.204 0.000 2.076 547 E HA -0.118 4.231 4.350 -0.002 0.000 0.190 547 E C 0.067 176.605 176.600 -0.103 0.000 0.979 547 E CA 0.929 57.245 56.400 -0.140 0.000 0.807 547 E CB 0.161 29.804 29.700 -0.096 0.000 0.761 547 E HN 0.504 nan 8.360 nan 0.000 0.454 548 D N 0.275 120.630 120.400 -0.075 0.000 2.479 548 D HA 0.070 4.709 4.640 -0.002 0.000 0.247 548 D C 0.376 176.686 176.300 0.016 0.000 1.119 548 D CA -0.239 53.745 54.000 -0.026 0.000 0.922 548 D CB 0.621 41.417 40.800 -0.008 0.000 1.014 548 D HN -0.274 nan 8.370 nan 0.000 0.510 549 K N 1.989 122.400 120.400 0.019 0.000 2.127 549 K HA -0.154 4.165 4.320 -0.002 0.000 0.208 549 K C 1.768 178.463 176.600 0.158 0.000 1.047 549 K CA 1.542 57.898 56.287 0.115 0.000 0.927 549 K CB -0.468 32.092 32.500 0.100 0.000 0.716 549 K HN 0.477 nan 8.250 nan 0.000 0.450 550 A N 0.827 123.698 122.820 0.085 0.000 1.835 550 A HA -0.217 4.102 4.320 -0.002 0.000 0.215 550 A C 2.092 179.713 177.584 0.061 0.000 1.199 550 A CA 1.903 53.976 52.037 0.059 0.000 0.615 550 A CB -0.550 18.470 19.000 0.034 0.000 0.838 550 A HN 0.260 nan 8.150 nan 0.000 0.444 551 K N -1.795 118.642 120.400 0.062 0.000 2.113 551 K HA -0.234 4.085 4.320 -0.002 0.000 0.208 551 K C 1.946 178.607 176.600 0.101 0.000 1.047 551 K CA 1.905 58.227 56.287 0.058 0.000 0.928 551 K CB -0.418 32.110 32.500 0.046 0.000 0.716 551 K HN 0.592 nan 8.250 nan 0.000 0.446 552 Y N 1.340 121.631 120.300 -0.014 0.000 2.081 552 Y HA -0.294 4.255 4.550 -0.001 0.000 0.280 552 Y C 1.906 177.807 175.900 0.002 0.000 1.163 552 Y CA 1.391 59.486 58.100 -0.008 0.000 1.135 552 Y CB -0.717 37.739 38.460 -0.005 0.000 0.970 552 Y HN -0.204 nan 8.280 nan 0.000 0.498 553 V N 2.008 121.841 119.914 -0.135 0.000 2.237 553 V HA -0.353 3.766 4.120 -0.002 0.000 0.245 553 V C 2.482 178.482 176.094 -0.157 0.000 1.046 553 V CA 2.676 64.826 62.300 -0.250 0.000 1.007 553 V CB -0.824 30.929 31.823 -0.117 0.000 0.638 553 V HN 0.398 nan 8.190 nan 0.000 0.445 554 K N 0.275 120.630 120.400 -0.074 0.000 2.160 554 K HA -0.248 4.071 4.320 -0.002 0.000 0.206 554 K C 1.864 178.431 176.600 -0.055 0.000 1.047 554 K CA 1.698 57.952 56.287 -0.056 0.000 0.930 554 K CB -0.565 31.916 32.500 -0.030 0.000 0.720 554 K HN 0.553 nan 8.250 nan 0.000 0.450 555 E N 0.908 121.081 120.200 -0.045 0.000 2.085 555 E HA -0.123 4.226 4.350 -0.002 0.000 0.194 555 E C 1.751 178.321 176.600 -0.049 0.000 0.994 555 E CA 0.870 57.252 56.400 -0.029 0.000 0.801 555 E CB 0.075 29.786 29.700 0.018 0.000 0.743 555 E HN 0.307 nan 8.360 nan 0.000 0.453 556 R N 1.002 121.445 120.500 -0.093 0.000 2.334 556 R HA 0.038 4.377 4.340 -0.002 0.000 0.220 556 R C 0.834 177.102 176.300 -0.052 0.000 0.917 556 R CA 0.245 56.295 56.100 -0.084 0.000 1.073 556 R CB -0.156 30.056 30.300 -0.146 0.000 1.056 556 R HN 0.121 nan 8.270 nan 0.000 0.506 557 T N -2.097 112.428 114.554 -0.049 0.000 2.913 557 T HA 0.120 4.469 4.350 -0.002 0.000 0.297 557 T C -0.183 174.545 174.700 0.046 0.000 1.029 557 T CA -0.773 61.322 62.100 -0.008 0.000 1.104 557 T CB 1.417 70.267 68.868 -0.030 0.000 0.964 557 T HN 0.277 nan 8.240 nan 0.000 0.532 558 W N 2.593 123.823 121.300 -0.116 0.000 2.218 558 W HA 0.551 5.210 4.660 -0.002 0.000 0.326 558 W C 0.082 176.530 176.519 -0.118 0.000 1.276 558 W CA -0.724 56.552 57.345 -0.114 0.000 1.210 558 W CB 0.686 30.063 29.460 -0.139 0.000 1.143 558 W HN 0.594 nan 8.180 nan 0.000 0.563 559 R N 1.862 121.946 120.500 -0.693 0.000 2.664 559 R HA 0.232 4.571 4.340 -0.002 0.000 0.286 559 R C 1.171 176.785 176.300 -1.144 0.000 0.967 559 R CA -0.057 55.671 56.100 -0.620 0.000 0.933 559 R CB 1.728 31.768 30.300 -0.434 0.000 1.146 559 R HN 0.519 nan 8.270 nan 0.000 0.468 560 S N 0.159 115.515 115.700 -0.574 0.000 2.527 560 S HA 0.053 4.522 4.470 -0.002 0.000 0.222 560 S C -0.036 174.293 174.600 -0.452 0.000 0.985 560 S CA 0.057 57.999 58.200 -0.430 0.000 0.921 560 S CB -0.034 63.121 63.200 -0.075 0.000 0.772 560 S HN 0.480 nan 8.310 nan 0.000 0.529 561 E N 1.936 121.887 120.200 -0.416 0.000 2.366 561 E HA 0.263 4.612 4.350 -0.002 0.000 0.266 561 E C -0.580 175.856 176.600 -0.274 0.000 1.015 561 E CA -0.130 56.076 56.400 -0.323 0.000 0.906 561 E CB -0.091 29.479 29.700 -0.217 0.000 0.979 561 E HN 0.503 nan 8.360 nan 0.000 0.443 562 Y N 1.591 121.797 120.300 -0.157 0.000 2.788 562 Y HA -0.065 4.484 4.550 -0.002 0.000 0.341 562 Y C 0.558 176.377 175.900 -0.135 0.000 1.258 562 Y CA 0.315 58.330 58.100 -0.142 0.000 1.503 562 Y CB 0.574 38.958 38.460 -0.127 0.000 1.325 562 Y HN 0.385 nan 8.280 nan 0.000 0.614 563 D N 0.507 120.953 120.400 0.076 0.000 2.248 563 D HA 0.153 4.792 4.640 -0.002 0.000 0.246 563 D C -0.730 175.582 176.300 0.020 0.000 1.027 563 D CA -0.606 53.400 54.000 0.010 0.000 0.853 563 D CB 1.804 42.597 40.800 -0.012 0.000 1.243 563 D HN 0.312 nan 8.370 nan 0.000 0.462 564 S N 0.981 116.689 115.700 0.013 0.000 2.531 564 S HA 0.177 4.646 4.470 -0.002 0.000 0.279 564 S C 0.961 175.582 174.600 0.034 0.000 1.305 564 S CA -0.425 57.787 58.200 0.020 0.000 1.058 564 S CB 0.162 63.373 63.200 0.018 0.000 0.899 564 S HN 0.354 nan 8.310 nan 0.000 0.493 565 L N 4.995 126.250 121.223 0.054 0.000 2.700 565 L HA 0.321 4.660 4.340 -0.002 0.000 0.234 565 L C 0.285 177.188 176.870 0.054 0.000 1.156 565 L CA -0.159 54.722 54.840 0.069 0.000 0.946 565 L CB -0.249 41.883 42.059 0.121 0.000 1.216 565 L HN 0.485 nan 8.230 nan 0.000 0.493 566 L N 2.170 123.419 121.223 0.043 0.000 2.453 566 L HA 0.151 4.490 4.340 -0.002 0.000 0.272 566 L C -1.644 175.243 176.870 0.028 0.000 1.182 566 L CA -1.428 53.429 54.840 0.030 0.000 0.858 566 L CB 0.461 42.536 42.059 0.027 0.000 1.120 566 L HN -0.060 nan 8.230 nan 0.000 0.474 567 P HA 0.047 nan 4.420 nan 0.000 0.271 567 P C -0.948 176.370 177.300 0.031 0.000 1.216 567 P CA -0.370 62.739 63.100 0.015 0.000 0.776 567 P CB 0.410 32.103 31.700 -0.011 0.000 0.881 568 D N 2.096 122.533 120.400 0.062 0.000 2.398 568 D HA 0.152 4.791 4.640 -0.002 0.000 0.250 568 D C -0.733 175.640 176.300 0.121 0.000 1.287 568 D CA 0.131 54.213 54.000 0.137 0.000 0.992 568 D CB -0.213 40.705 40.800 0.197 0.000 1.071 568 D HN -0.067 nan 8.370 nan 0.000 0.514 569 V N 5.125 125.080 119.914 0.068 0.000 2.398 569 V HA 0.492 4.611 4.120 -0.002 0.000 0.286 569 V C -0.429 175.689 176.094 0.040 0.000 1.026 569 V CA -0.723 61.526 62.300 -0.085 0.000 0.868 569 V CB 0.464 32.233 31.823 -0.091 0.000 0.982 569 V HN 0.377 nan 8.190 nan 0.000 0.443 570 Y N 0.924 121.199 120.300 -0.042 0.000 2.597 570 Y HA 0.786 5.335 4.550 -0.002 0.000 0.340 570 Y C -0.580 175.288 175.900 -0.052 0.000 1.097 570 Y CA -1.425 56.670 58.100 -0.009 0.000 1.037 570 Y CB 1.502 39.999 38.460 0.062 0.000 1.305 570 Y HN 0.531 nan 8.280 nan 0.000 0.463 571 E N 1.495 121.804 120.200 0.182 0.000 2.231 571 E HA 0.307 4.656 4.350 -0.002 0.000 0.277 571 E C -1.353 175.451 176.600 0.340 0.000 0.999 571 E CA -0.640 55.828 56.400 0.113 0.000 0.827 571 E CB 0.794 30.544 29.700 0.084 0.000 1.101 571 E HN 0.553 nan 8.360 nan 0.000 0.393 572 W N 2.959 124.325 121.300 0.109 0.000 2.359 572 W HA 0.342 5.001 4.660 -0.002 0.000 0.344 572 W C -1.501 175.054 176.519 0.060 0.000 1.170 572 W CA -2.156 55.253 57.345 0.106 0.000 1.296 572 W CB -0.700 28.814 29.460 0.089 0.000 1.197 572 W HN 0.552 nan 8.180 nan 0.000 0.618 573 P HA 0.000 nan 4.420 nan 0.000 0.216 573 P CA 0.000 63.178 63.100 0.131 0.000 0.800 573 P CB 0.000 31.733 31.700 0.056 0.000 0.726