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 1do8_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 0.000 176.134 176.117 0.029 0.000 1.063 21 I CA 0.000 61.325 61.300 0.042 0.000 1.566 21 I CB 0.000 38.033 38.000 0.055 0.000 1.214 22 K N 2.060 122.473 120.400 0.022 0.000 2.358 22 K HA 0.287 4.608 4.320 0.002 0.000 0.200 22 K C 0.139 176.741 176.600 0.003 0.000 1.030 22 K CA 0.254 56.548 56.287 0.012 0.000 1.097 22 K CB 0.534 33.041 32.500 0.011 0.000 0.862 22 K HN 0.596 nan 8.250 nan 0.000 0.534 23 E N 1.896 122.099 120.200 0.005 0.000 2.277 23 E HA 0.200 4.551 4.350 0.002 0.000 0.274 23 E C -0.871 175.718 176.600 -0.017 0.000 1.022 23 E CA -0.163 56.234 56.400 -0.005 0.000 0.853 23 E CB 0.993 30.692 29.700 -0.001 0.000 1.086 23 E HN 0.143 nan 8.360 nan 0.000 0.397 24 K N 0.829 121.210 120.400 -0.032 0.000 2.495 24 K HA 0.835 5.156 4.320 0.002 0.000 0.268 24 K C 0.097 176.658 176.600 -0.066 0.000 1.008 24 K CA -0.791 55.461 56.287 -0.057 0.000 0.882 24 K CB 1.335 33.801 32.500 -0.057 0.000 1.443 24 K HN 0.667 nan 8.250 nan 0.000 0.447 25 G N 1.131 109.873 108.800 -0.095 0.000 2.681 25 G HA2 -0.326 3.635 3.960 0.002 0.000 0.220 25 G HA3 -0.326 3.635 3.960 0.002 0.000 0.220 25 G C 0.445 175.295 174.900 -0.085 0.000 1.353 25 G CA 0.472 45.519 45.100 -0.088 0.000 0.872 25 G HN 0.822 nan 8.290 nan 0.000 0.557 26 K N 0.915 121.277 120.400 -0.063 0.000 2.107 26 K HA -0.116 4.205 4.320 0.002 0.000 0.211 26 K C 0.237 176.821 176.600 -0.027 0.000 1.049 26 K CA 2.949 59.210 56.287 -0.044 0.000 0.927 26 K CB -1.189 31.292 32.500 -0.030 0.000 0.714 26 K HN 0.350 nan 8.250 nan 0.000 0.452 27 P HA -0.202 nan 4.420 nan 0.000 0.218 27 P C 0.275 177.579 177.300 0.006 0.000 1.154 27 P CA 1.116 64.209 63.100 -0.012 0.000 0.872 27 P CB -0.040 31.651 31.700 -0.016 0.000 0.790 31 N N 3.122 121.833 118.700 0.018 0.000 2.420 31 N HA 0.227 4.968 4.740 0.002 0.000 0.249 31 N C -1.758 173.769 175.510 0.028 0.000 1.033 31 N CA -1.880 51.175 53.050 0.009 0.000 0.944 31 N CB 1.672 40.167 38.487 0.014 0.000 1.113 31 N HN -0.038 nan 8.380 nan 0.000 0.502 32 P HA -0.125 nan 4.420 nan 0.000 0.225 32 P C 1.019 178.350 177.300 0.052 0.000 1.148 32 P CA 0.730 63.837 63.100 0.011 0.000 0.779 32 P CB 0.569 32.245 31.700 -0.040 0.000 0.780 33 R N 0.828 121.361 120.500 0.055 0.000 2.115 33 R HA -0.054 4.287 4.340 0.002 0.000 0.226 33 R C 2.099 178.476 176.300 0.129 0.000 1.100 33 R CA 2.196 58.353 56.100 0.095 0.000 0.980 33 R CB -1.021 29.315 30.300 0.060 0.000 0.875 33 R HN 0.250 nan 8.270 nan 0.000 0.445 34 T N -3.027 111.594 114.554 0.112 0.000 3.034 34 T HA 0.116 4.467 4.350 0.002 0.000 0.248 34 T C 0.681 175.456 174.700 0.126 0.000 1.040 34 T CA -0.154 62.029 62.100 0.139 0.000 1.107 34 T CB -0.486 68.473 68.868 0.152 0.000 0.932 34 T HN 0.109 nan 8.240 nan 0.000 0.474 35 N N 2.073 120.842 118.700 0.116 0.000 2.294 35 N HA 0.001 4.742 4.740 0.002 0.000 0.263 35 N C 0.574 175.971 175.510 -0.189 0.000 1.281 35 N CA 0.500 53.588 53.050 0.065 0.000 0.846 35 N CB 0.455 38.987 38.487 0.076 0.000 1.061 35 N HN 0.366 nan 8.380 nan 0.000 0.478 36 K N 2.030 122.010 120.400 -0.699 0.000 2.412 36 K HA 0.224 4.545 4.320 0.002 0.000 0.202 36 K C 0.721 176.989 176.600 -0.553 0.000 1.102 36 K CA 0.218 55.955 56.287 -0.917 0.000 1.027 36 K CB 0.441 31.878 32.500 -1.772 0.000 0.931 36 K HN 0.800 nan 8.250 nan 0.000 0.557 40 F N 2.979 122.808 119.950 -0.201 0.000 2.504 40 F HA 0.338 4.866 4.527 0.002 0.000 0.369 40 F C 1.730 177.469 175.800 -0.102 0.000 1.082 40 F CA 1.128 59.032 58.000 -0.159 0.000 1.216 40 F CB 1.045 39.978 39.000 -0.112 0.000 1.108 40 F HN 0.307 nan 8.300 nan 0.000 0.554 41 T N 1.829 116.458 114.554 0.126 0.000 2.766 41 T HA 0.046 4.397 4.350 0.002 0.000 0.295 41 T C 0.972 175.704 174.700 0.053 0.000 1.024 41 T CA -0.862 61.275 62.100 0.061 0.000 1.018 41 T CB 0.958 69.850 68.868 0.040 0.000 1.002 41 T HN 0.606 nan 8.240 nan 0.000 0.532 42 L N 0.380 121.619 121.223 0.027 0.000 2.141 42 L HA 0.014 4.355 4.340 0.002 0.000 0.209 42 L C 2.763 179.632 176.870 -0.002 0.000 1.094 42 L CA 1.603 56.449 54.840 0.010 0.000 0.763 42 L CB -0.913 41.149 42.059 0.006 0.000 0.908 42 L HN 0.829 nan 8.230 nan 0.000 0.437 43 Q N -0.692 119.111 119.800 0.005 0.000 2.123 43 Q HA -0.178 4.163 4.340 0.002 0.000 0.199 43 Q C 2.032 178.026 176.000 -0.011 0.000 0.966 43 Q CA 1.581 57.382 55.803 -0.003 0.000 0.845 43 Q CB 0.107 28.847 28.738 0.004 0.000 0.907 43 Q HN 0.663 nan 8.270 nan 0.000 0.439 44 E N 0.095 120.298 120.200 0.005 0.000 2.047 44 E HA -0.163 4.188 4.350 0.002 0.000 0.191 44 E C 2.070 178.613 176.600 -0.096 0.000 0.987 44 E CA 0.752 57.146 56.400 -0.010 0.000 0.799 44 E CB 0.060 29.809 29.700 0.082 0.000 0.752 44 E HN 0.214 nan 8.360 nan 0.000 0.449 45 R N 1.009 121.448 120.500 -0.101 0.000 2.094 45 R HA -0.127 4.215 4.340 0.002 0.000 0.239 45 R C 1.386 177.615 176.300 -0.118 0.000 1.137 45 R CA 1.057 57.062 56.100 -0.159 0.000 0.943 45 R CB -0.355 29.889 30.300 -0.093 0.000 0.850 45 R HN 0.246 nan 8.270 nan 0.000 0.433 49 G N 1.398 110.125 108.800 -0.122 0.000 2.182 49 G HA2 -0.257 3.704 3.960 0.002 0.000 0.248 49 G HA3 -0.257 3.704 3.960 0.002 0.000 0.248 49 G C 0.353 175.175 174.900 -0.130 0.000 1.042 49 G CA 0.530 45.566 45.100 -0.107 0.000 0.775 49 G HN 0.298 nan 8.290 nan 0.000 0.501 50 L N -0.793 120.327 121.223 -0.170 0.000 2.664 50 L HA 0.281 4.622 4.340 0.002 0.000 0.233 50 L C 1.287 178.085 176.870 -0.120 0.000 1.113 50 L CA -0.409 54.319 54.840 -0.186 0.000 0.896 50 L CB 0.044 41.898 42.059 -0.342 0.000 1.163 50 L HN 0.139 nan 8.230 nan 0.000 0.497 51 Q N 1.476 121.219 119.800 -0.095 0.000 2.269 51 Q HA 0.081 4.422 4.340 0.002 0.000 0.300 51 Q C 1.250 177.221 176.000 -0.048 0.000 1.070 51 Q CA 1.416 57.182 55.803 -0.061 0.000 0.957 51 Q CB 0.761 29.468 28.738 -0.051 0.000 1.131 51 Q HN 0.484 nan 8.270 nan 0.000 0.377 52 G N 2.674 111.453 108.800 -0.034 0.000 2.268 52 G HA2 -0.279 3.682 3.960 0.002 0.000 0.240 52 G HA3 -0.279 3.682 3.960 0.002 0.000 0.240 52 G C 0.707 175.593 174.900 -0.023 0.000 1.010 52 G CA 0.291 45.376 45.100 -0.025 0.000 0.618 52 G HN 0.555 nan 8.290 nan 0.000 0.516 53 L N 0.013 121.216 121.223 -0.033 0.000 2.554 53 L HA 0.435 4.776 4.340 0.002 0.000 0.226 53 L C 0.966 177.831 176.870 -0.009 0.000 1.137 53 L CA 0.485 55.309 54.840 -0.027 0.000 0.863 53 L CB -0.064 41.968 42.059 -0.046 0.000 0.985 53 L HN 0.213 nan 8.230 nan 0.000 0.451 54 L N -1.093 120.128 121.223 -0.004 0.000 2.333 54 L HA 0.491 4.832 4.340 0.002 0.000 0.263 54 L C -2.248 174.632 176.870 0.017 0.000 1.014 54 L CA -1.841 53.012 54.840 0.021 0.000 0.820 54 L CB 1.427 43.515 42.059 0.048 0.000 1.352 54 L HN -0.247 nan 8.230 nan 0.000 0.421 55 P HA 0.166 nan 4.420 nan 0.000 0.269 55 P C -2.197 175.113 177.300 0.017 0.000 1.215 55 P CA -1.073 62.038 63.100 0.017 0.000 0.780 55 P CB -0.035 31.677 31.700 0.020 0.000 0.898 56 P HA -0.122 nan 4.420 nan 0.000 0.226 56 P C 0.152 177.460 177.300 0.014 0.000 1.146 56 P CA 1.259 64.365 63.100 0.010 0.000 0.773 56 P CB 0.097 31.800 31.700 0.006 0.000 0.772 57 K N 0.723 121.133 120.400 0.017 0.000 2.174 57 K HA 0.257 4.578 4.320 0.002 0.000 0.275 57 K C -0.427 176.187 176.600 0.023 0.000 1.015 57 K CA -0.220 56.079 56.287 0.019 0.000 0.933 57 K CB 0.254 32.766 32.500 0.020 0.000 1.025 57 K HN -0.202 nan 8.250 nan 0.000 0.463 58 I N 4.048 124.631 120.570 0.021 0.000 2.354 58 I HA 0.288 4.459 4.170 0.002 0.000 0.292 58 I C -0.028 176.101 176.117 0.020 0.000 0.989 58 I CA -0.431 60.882 61.300 0.021 0.000 1.188 58 I CB 1.413 39.424 38.000 0.019 0.000 1.342 58 I HN 0.785 nan 8.210 nan 0.000 0.457 59 E N 3.438 123.647 120.200 0.016 0.000 2.281 59 E HA 0.539 4.890 4.350 0.002 0.000 0.262 59 E C -0.428 176.193 176.600 0.034 0.000 0.933 59 E CA -0.717 55.699 56.400 0.027 0.000 0.809 59 E CB 2.248 31.968 29.700 0.034 0.000 1.242 59 E HN 0.612 nan 8.360 nan 0.000 0.418 60 T N -1.943 112.644 114.554 0.055 0.000 2.944 60 T HA 0.130 4.481 4.350 0.002 0.000 0.284 60 T C 0.887 175.660 174.700 0.123 0.000 1.010 60 T CA -0.750 61.400 62.100 0.082 0.000 1.025 60 T CB 1.618 70.522 68.868 0.060 0.000 1.079 60 T HN 0.486 nan 8.240 nan 0.000 0.516 61 Q N -0.258 119.643 119.800 0.170 0.000 2.291 61 Q HA -0.164 4.177 4.340 0.002 0.000 0.206 61 Q C 1.064 177.094 176.000 0.050 0.000 0.976 61 Q CA 1.379 57.254 55.803 0.121 0.000 0.875 61 Q CB -0.112 28.589 28.738 -0.061 0.000 0.927 61 Q HN 0.656 nan 8.270 nan 0.000 0.450 62 D N 0.155 120.585 120.400 0.049 0.000 2.144 62 D HA -0.149 4.493 4.640 0.002 0.000 0.199 62 D C 1.677 178.018 176.300 0.068 0.000 0.984 62 D CA 0.805 54.834 54.000 0.048 0.000 0.834 62 D CB 0.053 40.877 40.800 0.039 0.000 0.955 62 D HN 0.278 nan 8.370 nan 0.000 0.465 63 I N 0.955 121.565 120.570 0.067 0.000 2.286 63 I HA -0.160 4.011 4.170 0.002 0.000 0.245 63 I C 2.290 178.456 176.117 0.081 0.000 1.104 63 I CA 0.941 62.283 61.300 0.070 0.000 1.397 63 I CB -1.253 36.782 38.000 0.058 0.000 1.072 63 I HN 0.086 nan 8.210 nan 0.000 0.417 64 Q N 0.807 120.655 119.800 0.080 0.000 2.096 64 Q HA -0.166 4.175 4.340 0.002 0.000 0.204 64 Q C 2.416 178.466 176.000 0.084 0.000 0.982 64 Q CA 1.989 57.842 55.803 0.082 0.000 0.850 64 Q CB -0.309 28.480 28.738 0.085 0.000 0.901 64 Q HN 0.546 nan 8.270 nan 0.000 0.422 65 A N 1.066 123.927 122.820 0.068 0.000 1.933 65 A HA -0.162 4.159 4.320 0.002 0.000 0.218 65 A C 2.035 179.731 177.584 0.187 0.000 1.175 65 A CA 0.980 53.059 52.037 0.069 0.000 0.628 65 A CB -0.681 18.378 19.000 0.099 0.000 0.814 65 A HN 0.401 nan 8.150 nan 0.000 0.444 66 L N -0.872 120.470 121.223 0.199 0.000 2.093 66 L HA -0.166 4.175 4.340 0.002 0.000 0.208 66 L C 2.733 179.704 176.870 0.167 0.000 1.085 66 L CA 1.759 56.729 54.840 0.216 0.000 0.755 66 L CB -0.308 41.832 42.059 0.135 0.000 0.904 66 L HN 0.511 nan 8.230 nan 0.000 0.435 67 R N -0.694 119.887 120.500 0.135 0.000 2.091 67 R HA -0.272 4.069 4.340 0.002 0.000 0.238 67 R C 2.310 178.691 176.300 0.134 0.000 1.136 67 R CA 2.194 58.363 56.100 0.115 0.000 0.959 67 R CB -0.552 29.815 30.300 0.112 0.000 0.856 67 R HN 0.390 nan 8.270 nan 0.000 0.437 68 F N 0.864 120.812 119.950 -0.003 0.000 2.031 68 F HA -0.217 4.311 4.527 0.002 0.000 0.295 68 F C 1.922 177.715 175.800 -0.012 0.000 1.133 68 F CA 2.281 60.262 58.000 -0.032 0.000 1.188 68 F CB -0.617 38.226 39.000 -0.262 0.000 0.974 68 F HN 0.151 nan 8.300 nan 0.000 0.473 69 H N -0.892 118.216 119.070 0.063 0.000 2.422 69 H HA -0.138 4.419 4.556 0.002 0.000 0.298 69 H C 2.243 177.500 175.328 -0.118 0.000 1.098 69 H CA 1.582 57.586 56.048 -0.073 0.000 1.315 69 H CB -0.193 29.641 29.762 0.119 0.000 1.382 69 H HN 0.144 nan 8.280 nan 0.000 0.523 70 R N 0.421 120.946 120.500 0.042 0.000 2.075 70 R HA -0.064 4.277 4.340 0.002 0.000 0.232 70 R C 1.874 178.135 176.300 -0.065 0.000 1.126 70 R CA 1.179 57.284 56.100 0.007 0.000 0.963 70 R CB 0.051 30.369 30.300 0.029 0.000 0.858 70 R HN 0.300 nan 8.270 nan 0.000 0.435 71 N N 0.003 118.635 118.700 -0.113 0.000 2.171 71 N HA -0.130 4.611 4.740 0.002 0.000 0.184 71 N C 1.549 176.913 175.510 -0.244 0.000 1.021 71 N CA 0.834 53.777 53.050 -0.179 0.000 0.854 71 N CB -0.238 38.131 38.487 -0.197 0.000 0.994 71 N HN 0.109 nan 8.380 nan 0.000 0.426 72 L N 1.492 122.530 121.223 -0.308 0.000 2.083 72 L HA -0.100 4.241 4.340 0.002 0.000 0.209 72 L C 1.987 178.780 176.870 -0.128 0.000 1.083 72 L CA 1.547 56.234 54.840 -0.254 0.000 0.752 72 L CB -0.257 41.533 42.059 -0.449 0.000 0.899 72 L HN -0.063 nan 8.230 nan 0.000 0.433 73 K N -0.182 120.160 120.400 -0.097 0.000 2.280 73 K HA -0.097 4.224 4.320 0.002 0.000 0.202 73 K C 0.627 177.201 176.600 -0.045 0.000 1.047 73 K CA 0.971 57.233 56.287 -0.041 0.000 0.942 73 K CB 0.006 32.496 32.500 -0.017 0.000 0.739 73 K HN 0.288 nan 8.250 nan 0.000 0.457 77 S N 3.135 118.847 115.700 0.020 0.000 2.562 77 S HA 0.515 4.986 4.470 0.002 0.000 0.275 77 S C -2.057 172.576 174.600 0.055 0.000 1.281 77 S CA -1.002 57.217 58.200 0.032 0.000 1.045 77 S CB 1.342 64.557 63.200 0.025 0.000 0.962 77 S HN 0.087 nan 8.310 nan 0.000 0.503 78 P HA -0.025 nan 4.420 nan 0.000 0.220 78 P C 1.310 178.685 177.300 0.126 0.000 1.148 78 P CA 0.292 63.448 63.100 0.093 0.000 0.803 78 P CB 0.042 31.784 31.700 0.071 0.000 0.782 79 L N -0.233 121.043 121.223 0.087 0.000 2.240 79 L HA 0.003 4.344 4.340 0.002 0.000 0.211 79 L C 2.148 179.115 176.870 0.161 0.000 1.106 79 L CA 1.686 56.584 54.840 0.097 0.000 0.793 79 L CB -0.935 41.143 42.059 0.032 0.000 0.927 79 L HN -0.099 nan 8.230 nan 0.000 0.446 80 E N -0.426 119.843 120.200 0.116 0.000 2.072 80 E HA -0.215 4.136 4.350 0.002 0.000 0.190 80 E C 1.947 178.643 176.600 0.159 0.000 0.982 80 E CA 1.031 57.492 56.400 0.102 0.000 0.803 80 E CB 0.102 29.827 29.700 0.043 0.000 0.755 80 E HN 0.521 nan 8.360 nan 0.000 0.453 81 K N -0.262 120.245 120.400 0.178 0.000 2.057 81 K HA -0.179 4.142 4.320 0.002 0.000 0.206 81 K C 2.178 178.949 176.600 0.284 0.000 1.050 81 K CA 1.311 57.743 56.287 0.242 0.000 0.935 81 K CB -0.395 32.224 32.500 0.197 0.000 0.715 81 K HN 0.231 nan 8.250 nan 0.000 0.439 82 Y N 1.970 122.354 120.300 0.140 0.000 2.128 82 Y HA -0.211 4.340 4.550 0.002 0.000 0.284 82 Y C 1.939 177.907 175.900 0.114 0.000 1.154 82 Y CA 1.423 59.599 58.100 0.126 0.000 1.149 82 Y CB -0.183 38.338 38.460 0.101 0.000 0.976 82 Y HN -0.087 nan 8.280 nan 0.000 0.505 83 I N -0.633 120.112 120.570 0.292 0.000 2.361 83 I HA -0.312 3.859 4.170 0.002 0.000 0.251 83 I C 2.107 178.277 176.117 0.090 0.000 1.133 83 I CA 1.400 62.790 61.300 0.150 0.000 1.413 83 I CB -0.500 37.599 38.000 0.165 0.000 1.073 83 I HN 0.358 nan 8.210 nan 0.000 0.424 84 Y N 2.200 122.505 120.300 0.009 0.000 2.130 84 Y HA -0.060 4.491 4.550 0.002 0.000 0.287 84 Y C 1.521 177.441 175.900 0.034 0.000 1.124 84 Y CA 0.503 58.616 58.100 0.022 0.000 1.118 84 Y CB -0.540 37.951 38.460 0.051 0.000 0.994 84 Y HN 0.110 nan 8.280 nan 0.000 0.497 88 I N 1.506 121.876 120.570 -0.334 0.000 2.394 88 I HA -0.151 4.020 4.170 0.002 0.000 0.251 88 I C 2.581 178.439 176.117 -0.432 0.000 1.136 88 I CA 1.714 62.839 61.300 -0.292 0.000 1.425 88 I CB -0.021 37.851 38.000 -0.214 0.000 1.079 88 I HN 0.299 nan 8.210 nan 0.000 0.425 89 Q N 1.092 120.352 119.800 -0.899 0.000 2.364 89 Q HA -0.190 4.151 4.340 0.002 0.000 0.209 89 Q C 1.385 177.109 176.000 -0.460 0.000 0.977 89 Q CA 1.170 56.353 55.803 -1.034 0.000 0.885 89 Q CB 0.230 28.007 28.738 -1.602 0.000 0.941 89 Q HN 0.455 nan 8.270 nan 0.000 0.464 90 E N -0.454 119.536 120.200 -0.350 0.000 2.481 90 E HA 0.070 4.421 4.350 0.002 0.000 0.198 90 E C 1.087 177.601 176.600 -0.142 0.000 1.027 90 E CA 0.116 56.389 56.400 -0.212 0.000 0.900 90 E CB 0.525 30.105 29.700 -0.200 0.000 0.993 90 E HN 0.403 nan 8.360 nan 0.000 0.482 91 R N 0.056 120.474 120.500 -0.138 0.000 2.215 91 R HA 0.162 4.503 4.340 0.002 0.000 0.190 91 R C 0.595 176.875 176.300 -0.034 0.000 0.968 91 R CA 0.095 56.152 56.100 -0.071 0.000 1.122 91 R CB 0.423 30.688 30.300 -0.059 0.000 1.151 91 R HN -0.132 nan 8.270 nan 0.000 0.582 92 N N 1.205 119.882 118.700 -0.038 0.000 2.653 92 N HA 0.000 4.741 4.740 0.002 0.000 0.261 92 N C -0.150 175.397 175.510 0.062 0.000 1.216 92 N CA 0.010 53.079 53.050 0.031 0.000 0.784 92 N CB 1.495 40.011 38.487 0.049 0.000 1.327 92 N HN 0.126 nan 8.380 nan 0.000 0.539 93 E N 2.377 122.635 120.200 0.097 0.000 2.097 93 E HA -0.199 4.152 4.350 0.002 0.000 0.196 93 E C 0.878 177.697 176.600 0.365 0.000 1.000 93 E CA 1.273 57.793 56.400 0.201 0.000 0.804 93 E CB 0.321 30.153 29.700 0.219 0.000 0.740 93 E HN 0.347 nan 8.360 nan 0.000 0.454 94 K N 0.411 121.001 120.400 0.317 0.000 2.002 94 K HA -0.166 4.155 4.320 0.002 0.000 0.209 94 K C 2.302 178.927 176.600 0.041 0.000 1.048 94 K CA 0.962 57.392 56.287 0.239 0.000 0.930 94 K CB -0.697 31.817 32.500 0.023 0.000 0.714 94 K HN 0.235 nan 8.250 nan 0.000 0.438 95 L N 1.052 122.260 121.223 -0.025 0.000 2.127 95 L HA -0.146 4.195 4.340 0.002 0.000 0.211 95 L C 2.161 178.960 176.870 -0.118 0.000 1.089 95 L CA 1.377 56.154 54.840 -0.104 0.000 0.757 95 L CB -0.650 41.389 42.059 -0.033 0.000 0.899 95 L HN 0.062 nan 8.230 nan 0.000 0.434 96 F N -0.127 119.685 119.950 -0.230 0.000 2.046 96 F HA -0.277 4.251 4.527 0.002 0.000 0.297 96 F C 2.109 177.665 175.800 -0.406 0.000 1.123 96 F CA 1.924 59.684 58.000 -0.399 0.000 1.199 96 F CB -1.000 37.720 39.000 -0.468 0.000 0.972 96 F HN 0.152 nan 8.300 nan 0.000 0.474 97 Y N -0.144 120.012 120.300 -0.239 0.000 2.421 97 Y HA -0.164 4.387 4.550 0.002 0.000 0.292 97 Y C 2.515 178.277 175.900 -0.231 0.000 1.136 97 Y CA 1.111 59.037 58.100 -0.289 0.000 1.255 97 Y CB -0.450 38.066 38.460 0.093 0.000 0.991 97 Y HN 0.056 nan 8.280 nan 0.000 0.552 98 R N 0.739 121.176 120.500 -0.106 0.000 2.075 98 R HA -0.120 4.221 4.340 0.002 0.000 0.232 98 R C 1.749 177.933 176.300 -0.194 0.000 1.126 98 R CA 1.514 57.528 56.100 -0.144 0.000 0.963 98 R CB -0.972 29.217 30.300 -0.186 0.000 0.858 98 R HN 0.220 nan 8.270 nan 0.000 0.435 99 I N 0.353 120.712 120.570 -0.352 0.000 2.179 99 I HA -0.186 3.985 4.170 0.002 0.000 0.242 99 I C 1.772 177.689 176.117 -0.333 0.000 1.088 99 I CA 1.005 62.008 61.300 -0.494 0.000 1.357 99 I CB -0.578 36.805 38.000 -1.030 0.000 1.051 99 I HN 0.163 nan 8.210 nan 0.000 0.409 100 L N 0.096 121.074 121.223 -0.408 0.000 1.989 100 L HA -0.255 4.086 4.340 0.002 0.000 0.211 100 L C 2.637 179.428 176.870 -0.132 0.000 1.071 100 L CA 2.153 56.820 54.840 -0.289 0.000 0.749 100 L CB -1.472 40.357 42.059 -0.383 0.000 0.890 100 L HN 0.505 nan 8.230 nan 0.000 0.431 101 Q N -0.906 118.830 119.800 -0.107 0.000 2.135 101 Q HA -0.240 4.101 4.340 0.002 0.000 0.204 101 Q C 1.583 177.563 176.000 -0.032 0.000 0.981 101 Q CA 1.961 57.732 55.803 -0.054 0.000 0.856 101 Q CB -0.340 28.373 28.738 -0.043 0.000 0.902 101 Q HN 0.386 nan 8.270 nan 0.000 0.425 102 D N 0.570 120.962 120.400 -0.012 0.000 2.221 102 D HA -0.104 4.537 4.640 0.002 0.000 0.204 102 D C -0.115 176.195 176.300 0.017 0.000 0.982 102 D CA 1.545 55.562 54.000 0.029 0.000 0.857 102 D CB 0.036 40.927 40.800 0.152 0.000 0.934 102 D HN 0.395 nan 8.370 nan 0.000 0.475 103 D N -1.018 119.399 120.400 0.028 0.000 2.914 103 D HA 0.015 4.656 4.640 0.002 0.000 0.236 103 D C 0.680 176.992 176.300 0.020 0.000 1.405 103 D CA -0.280 53.734 54.000 0.024 0.000 0.900 103 D CB -0.438 40.385 40.800 0.039 0.000 1.518 103 D HN -0.035 nan 8.370 nan 0.000 0.548 104 I N 1.007 121.570 120.570 -0.012 0.000 2.361 104 I HA -0.166 4.005 4.170 0.002 0.000 0.251 104 I C 1.960 178.071 176.117 -0.011 0.000 1.133 104 I CA 1.157 62.439 61.300 -0.030 0.000 1.413 104 I CB 0.310 38.272 38.000 -0.062 0.000 1.073 104 I HN 0.427 nan 8.210 nan 0.000 0.424 105 E N 0.434 120.634 120.200 -0.000 0.000 2.085 105 E HA -0.262 4.089 4.350 0.002 0.000 0.194 105 E C 2.136 178.761 176.600 0.042 0.000 0.994 105 E CA 1.856 58.266 56.400 0.017 0.000 0.801 105 E CB 0.007 29.722 29.700 0.025 0.000 0.743 105 E HN 0.590 nan 8.360 nan 0.000 0.453 106 S N -0.386 115.346 115.700 0.052 0.000 2.496 106 S HA 0.060 4.531 4.470 0.002 0.000 0.224 106 S C 1.114 175.767 174.600 0.088 0.000 0.996 106 S CA -0.113 58.130 58.200 0.071 0.000 0.927 106 S CB -0.102 63.144 63.200 0.076 0.000 0.774 106 S HN 0.095 nan 8.310 nan 0.000 0.524 110 I N -0.371 120.293 120.570 0.157 0.000 2.339 110 I HA -0.059 4.112 4.170 0.002 0.000 0.245 110 I C 1.931 178.238 176.117 0.317 0.000 1.096 110 I CA 0.801 62.226 61.300 0.207 0.000 1.408 110 I CB -0.028 38.100 38.000 0.213 0.000 1.092 110 I HN -0.171 nan 8.210 nan 0.000 0.423 111 V N -0.616 119.471 119.914 0.289 0.000 2.951 111 V HA -0.085 4.036 4.120 0.002 0.000 0.255 111 V C 0.771 177.092 176.094 0.378 0.000 1.088 111 V CA 1.039 63.539 62.300 0.333 0.000 1.109 111 V CB -0.092 31.844 31.823 0.187 0.000 0.724 111 V HN 0.321 nan 8.190 nan 0.000 0.471 112 Y N -0.348 120.033 120.300 0.135 0.000 3.175 112 Y HA 0.444 4.995 4.550 0.002 0.000 0.313 112 Y C 0.825 176.760 175.900 0.058 0.000 1.525 112 Y CA -0.891 57.268 58.100 0.098 0.000 0.992 112 Y CB 0.931 39.437 38.460 0.076 0.000 1.347 112 Y HN -0.122 nan 8.280 nan 0.000 0.691 113 T N 3.944 118.291 114.554 -0.346 0.000 2.930 113 T HA 0.193 4.545 4.350 0.002 0.000 0.306 113 T C -1.887 172.752 174.700 -0.101 0.000 1.045 113 T CA -1.270 60.661 62.100 -0.282 0.000 1.134 113 T CB 0.651 69.271 68.868 -0.412 0.000 0.961 113 T HN 0.475 nan 8.240 nan 0.000 0.545 114 P HA 0.099 nan 4.420 nan 0.000 0.228 114 P C 1.351 178.605 177.300 -0.076 0.000 1.166 114 P CA 0.472 63.511 63.100 -0.102 0.000 0.812 114 P CB 0.028 31.672 31.700 -0.093 0.000 0.857 115 T N 0.425 114.957 114.554 -0.037 0.000 2.822 115 T HA -0.115 4.236 4.350 0.002 0.000 0.270 115 T C 1.793 176.414 174.700 -0.133 0.000 1.064 115 T CA 1.083 63.152 62.100 -0.052 0.000 1.131 115 T CB -1.017 67.861 68.868 0.017 0.000 0.858 115 T HN -0.066 nan 8.240 nan 0.000 0.483 116 V N 1.349 121.217 119.914 -0.076 0.000 2.626 116 V HA 0.021 4.142 4.120 0.002 0.000 0.252 116 V C 2.428 178.443 176.094 -0.132 0.000 1.067 116 V CA 1.981 64.226 62.300 -0.091 0.000 1.081 116 V CB -0.871 30.986 31.823 0.056 0.000 0.686 116 V HN 0.564 nan 8.190 nan 0.000 0.468 117 G N -0.214 108.515 108.800 -0.119 0.000 2.403 117 G HA2 -0.200 3.762 3.960 0.002 0.000 0.216 117 G HA3 -0.200 3.762 3.960 0.002 0.000 0.216 117 G C 1.461 176.306 174.900 -0.091 0.000 1.154 117 G CA 0.942 45.981 45.100 -0.103 0.000 0.784 117 G HN 0.503 nan 8.290 nan 0.000 0.538 118 L N 1.615 122.778 121.223 -0.101 0.000 2.046 118 L HA 0.138 4.479 4.340 0.002 0.000 0.208 118 L C 2.961 179.767 176.870 -0.106 0.000 1.077 118 L CA 2.234 57.024 54.840 -0.083 0.000 0.747 118 L CB -0.878 41.132 42.059 -0.081 0.000 0.896 118 L HN 0.218 nan 8.230 nan 0.000 0.432 119 A N -1.133 121.554 122.820 -0.222 0.000 1.883 119 A HA -0.253 4.069 4.320 0.002 0.000 0.217 119 A C 2.414 179.992 177.584 -0.010 0.000 1.186 119 A CA 1.942 53.831 52.037 -0.247 0.000 0.624 119 A CB -1.542 17.030 19.000 -0.713 0.000 0.822 119 A HN 0.646 nan 8.150 nan 0.000 0.444 120 C N -1.137 118.121 119.300 -0.070 0.000 2.429 120 C HA -0.057 4.404 4.460 0.002 0.000 0.277 120 C C 3.258 178.254 174.990 0.011 0.000 1.262 120 C CA 1.349 60.300 59.018 -0.112 0.000 1.733 120 C CB -1.250 26.398 27.740 -0.154 0.000 2.010 120 C HN 0.616 nan 8.230 nan 0.000 0.483 121 S N -0.226 115.488 115.700 0.024 0.000 2.400 121 S HA -0.154 4.317 4.470 0.002 0.000 0.232 121 S C 1.810 176.455 174.600 0.075 0.000 1.025 121 S CA 1.299 59.554 58.200 0.092 0.000 0.993 121 S CB -0.227 63.004 63.200 0.052 0.000 0.808 121 S HN 0.683 nan 8.310 nan 0.000 0.478 122 Q N -1.341 118.452 119.800 -0.011 0.000 2.247 122 Q HA 0.152 4.493 4.340 0.002 0.000 0.211 122 Q C 0.832 176.693 176.000 -0.231 0.000 0.861 122 Q CA -0.188 55.586 55.803 -0.049 0.000 0.949 122 Q CB -0.050 28.718 28.738 0.050 0.000 1.115 122 Q HN 0.493 nan 8.270 nan 0.000 0.507 123 Y N 1.985 121.968 120.300 -0.528 0.000 2.038 123 Y HA -0.332 4.219 4.550 0.002 0.000 0.266 123 Y C 2.402 177.990 175.900 -0.520 0.000 1.220 123 Y CA 2.208 59.991 58.100 -0.527 0.000 1.107 123 Y CB -0.781 37.344 38.460 -0.559 0.000 0.932 123 Y HN 0.250 nan 8.280 nan 0.000 0.500 124 G N -2.958 105.313 108.800 -0.881 0.000 2.509 124 G HA2 -0.217 3.744 3.960 0.002 0.000 0.218 124 G HA3 -0.217 3.744 3.960 0.002 0.000 0.218 124 G C 1.244 176.005 174.900 -0.231 0.000 1.124 124 G CA 0.988 45.875 45.100 -0.355 0.000 0.776 124 G HN 0.614 nan 8.290 nan 0.000 0.547 125 H N -0.405 118.541 119.070 -0.207 0.000 2.465 125 H HA 0.175 4.732 4.556 0.002 0.000 0.289 125 H C 2.407 177.615 175.328 -0.200 0.000 1.022 125 H CA 0.793 56.685 56.048 -0.260 0.000 1.340 125 H CB 0.244 29.922 29.762 -0.141 0.000 1.437 125 H HN 0.491 nan 8.280 nan 0.000 0.539 126 I N -2.055 118.504 120.570 -0.019 0.000 3.860 126 I HA 0.103 4.274 4.170 0.002 0.000 0.319 126 I C 0.153 176.233 176.117 -0.062 0.000 1.279 126 I CA -0.330 60.950 61.300 -0.033 0.000 1.220 126 I CB -0.124 37.875 38.000 -0.001 0.000 1.027 126 I HN -0.089 nan 8.210 nan 0.000 0.428 127 F N 3.379 123.181 119.950 -0.246 0.000 2.623 127 F HA 0.001 4.529 4.527 0.002 0.000 0.386 127 F C 1.187 176.888 175.800 -0.165 0.000 1.068 127 F CA 0.890 58.737 58.000 -0.256 0.000 1.265 127 F CB 0.454 39.308 39.000 -0.243 0.000 1.026 127 F HN 0.052 nan 8.300 nan 0.000 0.568 128 R N 3.099 123.027 120.500 -0.953 0.000 2.622 128 R HA 0.313 4.654 4.340 0.002 0.000 0.180 128 R C -0.221 175.495 176.300 -0.973 0.000 0.813 128 R CA -0.457 55.214 56.100 -0.715 0.000 1.049 128 R CB 0.594 30.672 30.300 -0.371 0.000 1.438 128 R HN 0.508 nan 8.270 nan 0.000 0.636 129 R N 1.143 121.033 120.500 -1.017 0.000 2.651 129 R HA 0.378 4.719 4.340 0.002 0.000 0.278 129 R C -2.680 173.356 176.300 -0.441 0.000 1.010 129 R CA -1.776 53.947 56.100 -0.629 0.000 0.896 129 R CB 2.514 32.632 30.300 -0.304 0.000 1.211 129 R HN -0.014 nan 8.270 nan 0.000 0.456 130 P HA 0.266 nan 4.420 nan 0.000 0.276 130 P C -1.308 176.142 177.300 0.251 0.000 1.261 130 P CA -0.427 62.864 63.100 0.317 0.000 0.800 130 P CB 0.987 32.898 31.700 0.353 0.000 1.066 131 K N -0.137 120.501 120.400 0.398 0.000 2.550 131 K HA 0.573 4.894 4.320 0.002 0.000 0.252 131 K C -0.391 176.346 176.600 0.229 0.000 0.943 131 K CA -0.463 55.986 56.287 0.270 0.000 0.806 131 K CB 2.145 34.749 32.500 0.173 0.000 1.289 131 K HN 0.980 nan 8.250 nan 0.000 0.435 132 G N 1.551 110.488 108.800 0.228 0.000 2.710 132 G HA2 -0.173 3.788 3.960 0.002 0.000 0.668 132 G HA3 -0.173 3.788 3.960 0.002 0.000 0.668 132 G C -1.460 173.412 174.900 -0.047 0.000 1.320 132 G CA -1.010 44.056 45.100 -0.057 0.000 0.860 132 G HN 0.407 nan 8.290 nan 0.000 0.538 133 L N -0.144 120.869 121.223 -0.349 0.000 2.295 133 L HA 0.737 5.078 4.340 0.002 0.000 0.285 133 L C -0.603 176.072 176.870 -0.326 0.000 1.035 133 L CA -0.662 54.080 54.840 -0.164 0.000 0.806 133 L CB 1.034 42.930 42.059 -0.272 0.000 1.214 133 L HN 0.463 nan 8.230 nan 0.000 0.426 134 F N 5.154 125.090 119.950 -0.023 0.000 2.402 134 F HA 0.486 5.014 4.527 0.002 0.000 0.355 134 F C 0.105 175.866 175.800 -0.065 0.000 1.123 134 F CA -0.435 57.529 58.000 -0.059 0.000 1.021 134 F CB 1.321 40.300 39.000 -0.035 0.000 1.160 134 F HN 0.184 nan 8.300 nan 0.000 0.451 135 I N 2.978 123.556 120.570 0.013 0.000 2.418 135 I HA 0.385 4.556 4.170 0.002 0.000 0.287 135 I C -0.229 175.880 176.117 -0.014 0.000 1.008 135 I CA -0.434 60.860 61.300 -0.010 0.000 1.104 135 I CB 1.848 39.795 38.000 -0.089 0.000 1.264 135 I HN 0.593 nan 8.210 nan 0.000 0.438 136 S N 5.091 120.805 115.700 0.024 0.000 2.664 136 S HA 0.443 4.914 4.470 0.002 0.000 0.304 136 S C 0.832 175.458 174.600 0.043 0.000 1.099 136 S CA -0.670 57.545 58.200 0.026 0.000 1.003 136 S CB 1.781 64.994 63.200 0.021 0.000 1.092 136 S HN 0.609 nan 8.310 nan 0.000 0.525 137 I N 2.187 122.792 120.570 0.058 0.000 2.315 137 I HA -0.136 4.035 4.170 0.002 0.000 0.251 137 I C 2.058 178.220 176.117 0.074 0.000 1.125 137 I CA 1.681 63.029 61.300 0.080 0.000 1.392 137 I CB -0.493 37.564 38.000 0.095 0.000 1.065 137 I HN 0.760 nan 8.210 nan 0.000 0.424 138 S N 0.027 115.763 115.700 0.060 0.000 2.515 138 S HA -0.062 4.409 4.470 0.002 0.000 0.231 138 S C 1.229 175.875 174.600 0.077 0.000 0.987 138 S CA 0.903 59.139 58.200 0.060 0.000 0.936 138 S CB -0.332 62.891 63.200 0.039 0.000 0.766 138 S HN 0.532 nan 8.310 nan 0.000 0.528 139 D N 1.513 121.964 120.400 0.084 0.000 2.340 139 D HA 0.034 4.675 4.640 0.002 0.000 0.217 139 D C 0.581 176.984 176.300 0.171 0.000 1.081 139 D CA -0.048 54.024 54.000 0.120 0.000 0.842 139 D CB 0.149 41.001 40.800 0.086 0.000 0.934 139 D HN 0.538 nan 8.370 nan 0.000 0.511 140 R N -0.047 120.530 120.500 0.129 0.000 2.538 140 R HA 0.267 4.608 4.340 0.002 0.000 0.282 140 R C 1.007 177.345 176.300 0.063 0.000 1.009 140 R CA 0.851 57.006 56.100 0.092 0.000 1.063 140 R CB 0.141 30.487 30.300 0.076 0.000 0.945 140 R HN -0.031 nan 8.270 nan 0.000 0.414 141 G N 1.805 110.587 108.800 -0.030 0.000 2.176 141 G HA2 -0.243 3.718 3.960 0.002 0.000 0.232 141 G HA3 -0.243 3.718 3.960 0.002 0.000 0.232 141 G C 0.259 174.885 174.900 -0.458 0.000 0.986 141 G CA 0.209 45.178 45.100 -0.218 0.000 0.643 141 G HN 0.812 nan 8.290 nan 0.000 0.522 142 H N -0.762 118.324 119.070 0.028 0.000 3.007 142 H HA 0.308 4.865 4.556 0.002 0.000 0.251 142 H C 1.891 177.237 175.328 0.030 0.000 1.188 142 H CA 0.461 56.525 56.048 0.026 0.000 1.017 142 H CB 0.453 30.231 29.762 0.027 0.000 1.805 142 H HN 0.235 nan 8.280 nan 0.000 0.659 143 V N 0.866 120.842 119.914 0.102 0.000 2.490 143 V HA -0.242 3.879 4.120 0.002 0.000 0.250 143 V C 2.705 178.841 176.094 0.069 0.000 1.061 143 V CA 1.814 64.167 62.300 0.088 0.000 1.064 143 V CB -0.261 31.609 31.823 0.079 0.000 0.670 143 V HN 0.176 nan 8.190 nan 0.000 0.461 144 R N 0.918 121.444 120.500 0.043 0.000 2.115 144 R HA -0.084 4.257 4.340 0.002 0.000 0.226 144 R C 2.552 178.874 176.300 0.036 0.000 1.100 144 R CA 1.765 57.874 56.100 0.016 0.000 0.980 144 R CB -1.024 29.273 30.300 -0.006 0.000 0.875 144 R HN 0.511 nan 8.270 nan 0.000 0.445 145 S N -0.559 115.183 115.700 0.071 0.000 2.402 145 S HA -0.046 4.425 4.470 0.002 0.000 0.229 145 S C 1.928 176.577 174.600 0.082 0.000 1.021 145 S CA 1.099 59.347 58.200 0.080 0.000 0.974 145 S CB -0.213 63.057 63.200 0.118 0.000 0.800 145 S HN 0.398 nan 8.310 nan 0.000 0.484 146 I N 0.837 121.462 120.570 0.092 0.000 2.233 146 I HA -0.081 4.090 4.170 0.002 0.000 0.243 146 I C 2.371 178.560 176.117 0.119 0.000 1.093 146 I CA 0.882 62.245 61.300 0.105 0.000 1.380 146 I CB -0.330 37.731 38.000 0.102 0.000 1.067 146 I HN 0.183 nan 8.210 nan 0.000 0.413 147 V N 0.716 120.684 119.914 0.089 0.000 2.392 147 V HA -0.309 3.812 4.120 0.002 0.000 0.249 147 V C 1.750 177.900 176.094 0.094 0.000 1.059 147 V CA 1.865 64.213 62.300 0.079 0.000 1.051 147 V CB -0.679 31.142 31.823 -0.004 0.000 0.658 147 V HN 0.415 nan 8.190 nan 0.000 0.455 148 D N -0.063 120.371 120.400 0.057 0.000 2.371 148 D HA -0.078 4.563 4.640 0.002 0.000 0.221 148 D C 1.742 178.104 176.300 0.104 0.000 0.986 148 D CA 0.546 54.577 54.000 0.052 0.000 0.899 148 D CB -0.231 40.584 40.800 0.026 0.000 0.902 148 D HN 0.401 nan 8.370 nan 0.000 0.530 149 N N -0.413 118.375 118.700 0.147 0.000 2.424 149 N HA -0.068 4.673 4.740 0.002 0.000 0.178 149 N C 0.280 175.917 175.510 0.213 0.000 1.060 149 N CA -0.060 53.079 53.050 0.148 0.000 0.901 149 N CB 0.083 38.654 38.487 0.141 0.000 0.979 149 N HN 0.338 nan 8.380 nan 0.000 0.451 150 W N 4.010 125.356 121.300 0.078 0.000 2.264 150 W HA 0.037 4.698 4.660 0.002 0.000 0.331 150 W C -1.342 175.240 176.519 0.104 0.000 1.364 150 W CA -1.161 56.246 57.345 0.103 0.000 1.253 150 W CB 0.949 30.506 29.460 0.162 0.000 1.215 150 W HN 0.090 nan 8.180 nan 0.000 0.561 151 P HA -0.157 nan 4.420 nan 0.000 0.217 151 P C -0.101 177.092 177.300 -0.178 0.000 1.150 151 P CA 1.520 64.430 63.100 -0.316 0.000 0.832 151 P CB 0.311 31.742 31.700 -0.448 0.000 0.787 152 E N 0.362 120.420 120.200 -0.238 0.000 2.366 152 E HA 0.105 4.457 4.350 0.002 0.000 0.266 152 E C 1.040 177.854 176.600 0.358 0.000 1.051 152 E CA 0.095 56.559 56.400 0.105 0.000 0.884 152 E CB 0.026 29.849 29.700 0.205 0.000 1.006 152 E HN 0.253 nan 8.360 nan 0.000 0.417 153 N N 1.561 120.444 118.700 0.306 0.000 2.184 153 N HA -0.044 4.697 4.740 0.002 0.000 0.206 153 N C -0.066 175.737 175.510 0.488 0.000 1.151 153 N CA 0.062 53.363 53.050 0.418 0.000 0.878 153 N CB 0.726 39.359 38.487 0.244 0.000 1.014 153 N HN 0.394 nan 8.380 nan 0.000 0.512 154 H N 1.444 120.619 119.070 0.175 0.000 2.535 154 H HA 0.252 4.809 4.556 0.001 0.000 0.232 154 H C -0.837 174.422 175.328 -0.116 0.000 1.405 154 H CA -0.274 55.821 56.048 0.078 0.000 1.224 154 H CB 0.595 30.400 29.762 0.072 0.000 1.763 154 H HN -0.178 nan 8.280 nan 0.000 0.529 155 V N 2.911 122.467 119.914 -0.596 0.000 2.637 155 V HA -0.017 4.104 4.120 0.002 0.000 0.296 155 V C 0.998 176.772 176.094 -0.533 0.000 1.046 155 V CA 0.376 62.273 62.300 -0.671 0.000 1.066 155 V CB 1.449 32.569 31.823 -1.172 0.000 0.968 155 V HN 0.528 nan 8.190 nan 0.000 0.483 156 K N 2.792 122.994 120.400 -0.330 0.000 2.425 156 K HA 0.440 4.761 4.320 0.002 0.000 0.201 156 K C 0.223 176.757 176.600 -0.110 0.000 1.128 156 K CA 0.516 56.672 56.287 -0.218 0.000 1.000 156 K CB 1.360 33.774 32.500 -0.143 0.000 0.961 156 K HN 0.683 nan 8.250 nan 0.000 0.555 157 A N 1.067 123.821 122.820 -0.111 0.000 2.427 157 A HA 0.627 4.948 4.320 0.002 0.000 0.298 157 A C -1.055 176.431 177.584 -0.163 0.000 1.036 157 A CA -0.545 51.474 52.037 -0.031 0.000 0.701 157 A CB 1.666 20.785 19.000 0.197 0.000 1.250 157 A HN -0.116 nan 8.150 nan 0.000 0.412 158 V N 2.125 121.946 119.914 -0.154 0.000 2.604 158 V HA 0.592 4.713 4.120 0.002 0.000 0.305 158 V C -0.629 175.333 176.094 -0.220 0.000 1.043 158 V CA -0.554 61.611 62.300 -0.225 0.000 0.888 158 V CB 1.964 33.666 31.823 -0.203 0.000 0.995 158 V HN 0.704 nan 8.190 nan 0.000 0.429 159 V N 5.115 124.857 119.914 -0.287 0.000 2.349 159 V HA 0.471 4.592 4.120 0.002 0.000 0.284 159 V C -0.293 175.632 176.094 -0.282 0.000 1.014 159 V CA -0.531 61.596 62.300 -0.288 0.000 0.826 159 V CB 1.717 33.334 31.823 -0.344 0.000 1.009 159 V HN 0.610 nan 8.190 nan 0.000 0.431 160 V N 4.793 124.531 119.914 -0.293 0.000 2.667 160 V HA 0.883 5.004 4.120 0.002 0.000 0.308 160 V C -0.121 175.872 176.094 -0.169 0.000 1.048 160 V CA 0.222 62.340 62.300 -0.303 0.000 0.928 160 V CB 2.386 33.979 31.823 -0.384 0.000 1.004 160 V HN 0.958 nan 8.190 nan 0.000 0.444 161 T N 2.363 116.775 114.554 -0.238 0.000 2.868 161 T HA 0.431 4.782 4.350 0.002 0.000 0.306 161 T C -0.502 173.831 174.700 -0.611 0.000 1.224 161 T CA 0.125 62.002 62.100 -0.372 0.000 1.012 161 T CB 1.756 70.447 68.868 -0.295 0.000 1.221 161 T HN 0.916 nan 8.240 nan 0.000 0.499 162 D N 0.388 120.195 120.400 -0.988 0.000 2.433 162 D HA 0.241 4.882 4.640 0.002 0.000 0.211 162 D C 1.386 177.460 176.300 -0.376 0.000 1.114 162 D CA 0.692 54.326 54.000 -0.610 0.000 0.837 162 D CB -0.261 40.192 40.800 -0.579 0.000 0.984 162 D HN 1.141 nan 8.370 nan 0.000 0.505 163 G N 1.377 109.956 108.800 -0.369 0.000 2.179 163 G HA2 -0.406 3.555 3.960 0.002 0.000 0.257 163 G HA3 -0.406 3.555 3.960 0.002 0.000 0.257 163 G C 0.693 175.492 174.900 -0.168 0.000 1.010 163 G CA 0.679 45.648 45.100 -0.218 0.000 0.736 163 G HN 0.519 nan 8.290 nan 0.000 0.513 164 E N -0.579 119.507 120.200 -0.190 0.000 2.299 164 E HA 0.078 4.429 4.350 0.002 0.000 0.193 164 E C 1.652 178.209 176.600 -0.072 0.000 0.998 164 E CA 0.175 56.507 56.400 -0.112 0.000 0.851 164 E CB 0.071 29.721 29.700 -0.084 0.000 0.795 164 E HN 0.303 nan 8.360 nan 0.000 0.492 165 R N 1.441 121.898 120.500 -0.072 0.000 2.674 165 R HA 0.182 4.523 4.340 0.002 0.000 0.270 165 R C -0.994 175.273 176.300 -0.055 0.000 1.492 165 R CA -0.441 55.635 56.100 -0.041 0.000 1.624 165 R CB 0.231 30.531 30.300 -0.000 0.000 1.307 165 R HN 0.112 nan 8.270 nan 0.000 0.683 166 I N 4.708 125.235 120.570 -0.071 0.000 2.483 166 I HA -0.005 4.166 4.170 0.002 0.000 0.291 166 I C 1.618 177.694 176.117 -0.068 0.000 1.112 166 I CA 0.580 61.833 61.300 -0.078 0.000 1.350 166 I CB -0.569 37.381 38.000 -0.083 0.000 1.419 166 I HN 0.559 nan 8.210 nan 0.000 0.523 167 L N 5.078 126.258 121.223 -0.070 0.000 6.519 167 L HA -0.308 4.033 4.340 0.002 0.000 0.053 167 L C 1.379 178.217 176.870 -0.054 0.000 1.992 167 L CA 1.450 56.247 54.840 -0.072 0.000 1.661 167 L CB -1.485 40.520 42.059 -0.091 0.000 2.744 167 L HN 0.693 nan 8.230 nan 0.000 1.041 168 G N -1.047 107.720 108.800 -0.055 0.000 3.605 168 G HA2 0.421 4.382 3.960 0.002 0.000 0.277 168 G HA3 0.421 4.382 3.960 0.002 0.000 0.277 168 G C 0.606 175.481 174.900 -0.041 0.000 1.093 168 G CA -0.170 44.903 45.100 -0.045 0.000 0.821 168 G HN 0.187 nan 8.290 nan 0.000 0.532 169 L N 0.234 121.431 121.223 -0.044 0.000 2.529 169 L HA 0.370 4.711 4.340 0.002 0.000 0.223 169 L C 1.696 178.545 176.870 -0.035 0.000 1.113 169 L CA 0.744 55.562 54.840 -0.036 0.000 0.861 169 L CB -0.789 41.248 42.059 -0.037 0.000 1.012 169 L HN 0.404 nan 8.230 nan 0.000 0.461 170 G N -0.412 108.365 108.800 -0.039 0.000 2.568 170 G HA2 -0.251 3.710 3.960 0.002 0.000 0.222 170 G HA3 -0.251 3.710 3.960 0.002 0.000 0.222 170 G C -0.447 174.423 174.900 -0.050 0.000 1.321 170 G CA -0.197 44.879 45.100 -0.040 0.000 0.893 170 G HN 0.148 nan 8.290 nan 0.000 0.569 171 D N 0.818 121.184 120.400 -0.057 0.000 2.342 171 D HA 0.320 4.961 4.640 0.002 0.000 0.260 171 D C 1.407 177.658 176.300 -0.081 0.000 1.278 171 D CA -0.005 53.951 54.000 -0.074 0.000 0.910 171 D CB 0.280 41.032 40.800 -0.080 0.000 1.079 171 D HN 0.395 nan 8.370 nan 0.000 0.496 172 L N 3.220 124.402 121.223 -0.070 0.000 2.766 172 L HA 0.247 4.588 4.340 0.002 0.000 0.242 172 L C 1.615 178.467 176.870 -0.031 0.000 1.136 172 L CA 0.084 54.898 54.840 -0.044 0.000 0.933 172 L CB -0.138 41.927 42.059 0.011 0.000 1.241 172 L HN 0.656 nan 8.230 nan 0.000 0.522 173 G N 0.581 109.354 108.800 -0.045 0.000 2.574 173 G HA2 -0.350 3.611 3.960 0.002 0.000 0.282 173 G HA3 -0.350 3.611 3.960 0.002 0.000 0.282 173 G C 0.778 175.711 174.900 0.055 0.000 1.257 173 G CA 0.066 45.181 45.100 0.026 0.000 0.956 173 G HN -0.108 nan 8.290 nan 0.000 0.560 174 V N 0.438 120.406 119.914 0.091 0.000 2.688 174 V HA -0.188 3.933 4.120 0.002 0.000 0.256 174 V C 2.265 178.474 176.094 0.191 0.000 1.084 174 V CA 2.640 64.975 62.300 0.057 0.000 1.103 174 V CB -0.877 30.887 31.823 -0.100 0.000 0.688 174 V HN 0.538 nan 8.190 nan 0.000 0.480 175 Y N 0.430 120.756 120.300 0.043 0.000 2.639 175 Y HA 0.046 4.597 4.550 0.002 0.000 0.297 175 Y C 1.823 177.522 175.900 -0.334 0.000 1.151 175 Y CA -0.287 57.789 58.100 -0.040 0.000 1.335 175 Y CB -0.073 38.434 38.460 0.077 0.000 0.994 175 Y HN 0.436 nan 8.280 nan 0.000 0.548 179 I N 1.825 122.314 120.570 -0.136 0.000 2.206 179 I HA 0.047 4.218 4.170 0.002 0.000 0.239 179 I C -0.214 175.857 176.117 -0.075 0.000 1.078 179 I CA 1.011 62.263 61.300 -0.079 0.000 1.367 179 I CB -1.692 36.240 38.000 -0.114 0.000 1.078 179 I HN -0.018 nan 8.210 nan 0.000 0.413 180 P HA -0.085 nan 4.420 nan 0.000 0.215 180 P C 2.282 179.506 177.300 -0.127 0.000 1.157 180 P CA 1.107 64.103 63.100 -0.173 0.000 0.868 180 P CB -0.020 31.542 31.700 -0.230 0.000 0.788 181 V N 0.324 120.190 119.914 -0.079 0.000 2.250 181 V HA -0.276 3.845 4.120 0.002 0.000 0.250 181 V C 2.612 178.731 176.094 0.042 0.000 1.060 181 V CA 2.697 64.991 62.300 -0.010 0.000 1.030 181 V CB -1.899 29.964 31.823 0.066 0.000 0.643 181 V HN 0.215 nan 8.190 nan 0.000 0.445 182 G N -0.759 108.094 108.800 0.089 0.000 2.422 182 G HA2 -0.208 3.753 3.960 0.002 0.000 0.218 182 G HA3 -0.208 3.753 3.960 0.002 0.000 0.218 182 G C 1.641 176.633 174.900 0.154 0.000 1.146 182 G CA 0.590 45.788 45.100 0.164 0.000 0.769 182 G HN 0.394 nan 8.290 nan 0.000 0.547 183 K N 0.247 120.693 120.400 0.076 0.000 2.026 183 K HA 0.078 4.399 4.320 0.002 0.000 0.208 183 K C 2.510 179.159 176.600 0.082 0.000 1.048 183 K CA 0.556 56.870 56.287 0.046 0.000 0.929 183 K CB -0.604 31.767 32.500 -0.214 0.000 0.713 183 K HN 0.334 nan 8.250 nan 0.000 0.439 184 L N 0.565 121.720 121.223 -0.112 0.000 2.191 184 L HA -0.203 4.138 4.340 0.002 0.000 0.212 184 L C 2.584 179.504 176.870 0.082 0.000 1.103 184 L CA 0.638 55.355 54.840 -0.205 0.000 0.769 184 L CB -0.460 41.436 42.059 -0.272 0.000 0.908 184 L HN 0.178 nan 8.230 nan 0.000 0.438 185 C N -0.255 119.146 119.300 0.167 0.000 2.425 185 C HA -0.125 4.336 4.460 0.002 0.000 0.277 185 C C 2.624 177.775 174.990 0.268 0.000 1.280 185 C CA 0.475 59.673 59.018 0.299 0.000 1.744 185 C CB -0.721 27.178 27.740 0.266 0.000 1.989 185 C HN 0.455 nan 8.230 nan 0.000 0.491 186 L N -1.272 120.088 121.223 0.228 0.000 2.313 186 L HA -0.079 4.262 4.340 0.002 0.000 0.214 186 L C 2.402 179.397 176.870 0.208 0.000 1.119 186 L CA 0.996 55.932 54.840 0.160 0.000 0.809 186 L CB -0.633 41.500 42.059 0.123 0.000 0.933 186 L HN 0.279 nan 8.230 nan 0.000 0.449 187 Y N 0.846 121.213 120.300 0.111 0.000 2.128 187 Y HA -0.271 4.280 4.550 0.002 0.000 0.284 187 Y C 2.838 178.705 175.900 -0.056 0.000 1.154 187 Y CA 1.821 59.958 58.100 0.061 0.000 1.149 187 Y CB -0.851 37.646 38.460 0.061 0.000 0.976 187 Y HN 0.115 nan 8.280 nan 0.000 0.505 188 T N -0.468 114.118 114.554 0.052 0.000 2.698 188 T HA -0.096 4.255 4.350 0.002 0.000 0.260 188 T C 2.174 176.795 174.700 -0.132 0.000 1.044 188 T CA 1.356 63.331 62.100 -0.210 0.000 1.149 188 T CB -0.777 67.652 68.868 -0.731 0.000 0.864 188 T HN 0.349 nan 8.240 nan 0.000 0.419 189 A N 0.051 122.859 122.820 -0.020 0.000 2.076 189 A HA -0.104 4.217 4.320 0.002 0.000 0.220 189 A C 2.488 180.052 177.584 -0.032 0.000 1.160 189 A CA 1.466 53.528 52.037 0.041 0.000 0.653 189 A CB -1.046 18.004 19.000 0.083 0.000 0.801 189 A HN 0.639 nan 8.150 nan 0.000 0.455 190 C N -2.779 116.481 119.300 -0.067 0.000 2.469 190 C HA 0.507 4.968 4.460 0.002 0.000 0.309 190 C C 2.742 177.665 174.990 -0.111 0.000 1.385 190 C CA 0.484 59.428 59.018 -0.123 0.000 1.890 190 C CB -0.371 27.239 27.740 -0.215 0.000 2.245 190 C HN 0.662 nan 8.230 nan 0.000 0.530 191 A N -0.327 122.428 122.820 -0.110 0.000 2.390 191 A HA 0.496 4.817 4.320 0.002 0.000 0.232 191 A C 1.462 179.009 177.584 -0.061 0.000 1.233 191 A CA 0.966 52.940 52.037 -0.105 0.000 0.907 191 A CB -0.662 18.242 19.000 -0.161 0.000 0.967 191 A HN 1.204 nan 8.150 nan 0.000 0.512 192 G N 0.247 109.028 108.800 -0.031 0.000 2.273 192 G HA2 -0.234 3.727 3.960 0.002 0.000 0.280 192 G HA3 -0.234 3.727 3.960 0.002 0.000 0.280 192 G C 0.071 174.991 174.900 0.032 0.000 1.047 192 G CA 0.481 45.603 45.100 0.037 0.000 0.869 192 G HN 0.501 nan 8.290 nan 0.000 0.502 193 I N -0.139 120.405 120.570 -0.044 0.000 2.519 193 I HA 0.216 4.387 4.170 0.002 0.000 0.287 193 I C 1.337 177.343 176.117 -0.186 0.000 1.047 193 I CA -0.694 60.579 61.300 -0.046 0.000 1.381 193 I CB 0.722 38.737 38.000 0.024 0.000 1.417 193 I HN 0.083 nan 8.210 nan 0.000 0.540 194 R N 6.461 126.862 120.500 -0.165 0.000 2.458 194 R HA 0.058 4.399 4.340 0.002 0.000 0.303 194 R C -1.603 174.452 176.300 -0.409 0.000 1.013 194 R CA -1.167 54.704 56.100 -0.381 0.000 1.026 194 R CB 0.176 30.410 30.300 -0.109 0.000 0.948 194 R HN 0.386 nan 8.270 nan 0.000 0.417 195 P HA -0.238 nan 4.420 nan 0.000 0.215 195 P C 0.395 177.598 177.300 -0.162 0.000 1.157 195 P CA 1.383 64.243 63.100 -0.400 0.000 0.874 195 P CB 0.092 31.504 31.700 -0.481 0.000 0.790 196 D N -1.150 119.169 120.400 -0.134 0.000 2.378 196 D HA -0.137 4.504 4.640 0.002 0.000 0.222 196 D C 1.536 177.844 176.300 0.013 0.000 0.980 196 D CA 0.606 54.599 54.000 -0.011 0.000 0.907 196 D CB -0.338 40.471 40.800 0.014 0.000 0.899 196 D HN 0.221 nan 8.370 nan 0.000 0.527 197 R N -0.643 119.830 120.500 -0.045 0.000 2.362 197 R HA 0.204 4.545 4.340 0.002 0.000 0.227 197 R C -0.067 176.166 176.300 -0.112 0.000 0.905 197 R CA -0.084 55.977 56.100 -0.065 0.000 1.067 197 R CB 0.577 30.851 30.300 -0.042 0.000 1.078 197 R HN 0.118 nan 8.270 nan 0.000 0.516 198 C N 0.622 119.867 119.300 -0.091 0.000 2.391 198 C HA 0.627 5.088 4.460 0.002 0.000 0.339 198 C C -0.803 174.094 174.990 -0.154 0.000 1.205 198 C CA -1.184 57.747 59.018 -0.145 0.000 1.937 198 C CB 1.100 28.747 27.740 -0.155 0.000 2.341 198 C HN 0.249 nan 8.230 nan 0.000 0.516 199 L N 4.668 125.715 121.223 -0.292 0.000 2.491 199 L HA 0.610 4.951 4.340 0.002 0.000 0.267 199 L C -2.860 173.749 176.870 -0.437 0.000 0.971 199 L CA -1.703 52.861 54.840 -0.459 0.000 0.857 199 L CB 1.574 43.195 42.059 -0.731 0.000 1.226 199 L HN 0.414 nan 8.230 nan 0.000 0.408 200 P HA 0.452 nan 4.420 nan 0.000 0.285 200 P C -1.246 175.803 177.300 -0.418 0.000 1.259 200 P CA -0.295 62.600 63.100 -0.341 0.000 0.794 200 P CB 1.776 33.333 31.700 -0.239 0.000 0.940 201 V N 2.835 122.513 119.914 -0.394 0.000 2.789 201 V HA 0.468 4.589 4.120 0.002 0.000 0.311 201 V C -0.404 175.415 176.094 -0.459 0.000 1.073 201 V CA -0.533 61.503 62.300 -0.440 0.000 0.921 201 V CB 2.489 34.088 31.823 -0.372 0.000 1.009 201 V HN 0.745 nan 8.190 nan 0.000 0.426 202 C N 6.235 125.230 119.300 -0.507 0.000 2.396 202 C HA 0.662 5.123 4.460 0.002 0.000 0.321 202 C C -0.711 174.079 174.990 -0.333 0.000 1.233 202 C CA -0.539 58.232 59.018 -0.413 0.000 1.440 202 C CB 0.026 27.525 27.740 -0.402 0.000 2.110 202 C HN 0.711 nan 8.230 nan 0.000 0.473 203 I N 5.324 125.701 120.570 -0.321 0.000 2.304 203 I HA 0.288 4.460 4.170 0.002 0.000 0.291 203 I C -0.035 176.014 176.117 -0.113 0.000 1.018 203 I CA 0.371 61.526 61.300 -0.241 0.000 1.260 203 I CB 1.041 38.890 38.000 -0.252 0.000 1.390 203 I HN 0.694 nan 8.210 nan 0.000 0.475 204 D N 6.506 126.877 120.400 -0.048 0.000 2.454 204 D HA 0.313 4.955 4.640 0.002 0.000 0.225 204 D C 0.593 176.909 176.300 0.028 0.000 1.081 204 D CA -0.368 53.627 54.000 -0.008 0.000 0.864 204 D CB 1.147 41.947 40.800 0.000 0.000 1.040 204 D HN 0.338 nan 8.370 nan 0.000 0.517 205 V N 1.608 121.552 119.914 0.049 0.000 3.319 205 V HA 0.729 4.850 4.120 0.002 0.000 0.317 205 V C 0.876 176.986 176.094 0.026 0.000 1.411 205 V CA 0.320 62.665 62.300 0.075 0.000 1.112 205 V CB -0.366 31.556 31.823 0.165 0.000 1.031 205 V HN 0.675 nan 8.190 nan 0.000 0.448 206 G N -0.308 108.499 108.800 0.012 0.000 2.384 206 G HA2 0.286 4.247 3.960 0.002 0.000 0.668 206 G HA3 0.286 4.247 3.960 0.002 0.000 0.668 206 G C -0.537 174.348 174.900 -0.026 0.000 1.280 206 G CA -0.036 45.064 45.100 0.001 0.000 0.992 206 G HN 1.082 nan 8.290 nan 0.000 0.512 207 T N -1.316 113.201 114.554 -0.061 0.000 2.923 207 T HA 0.581 4.932 4.350 0.002 0.000 0.311 207 T C -0.539 174.088 174.700 -0.122 0.000 1.183 207 T CA 0.185 62.219 62.100 -0.110 0.000 1.020 207 T CB 1.790 70.549 68.868 -0.181 0.000 1.165 207 T HN 0.389 nan 8.240 nan 0.000 0.482 208 D N 1.842 122.175 120.400 -0.112 0.000 2.339 208 D HA 0.119 4.760 4.640 0.002 0.000 0.217 208 D C 0.510 176.745 176.300 -0.108 0.000 1.050 208 D CA 0.105 54.048 54.000 -0.095 0.000 0.856 208 D CB 0.158 40.914 40.800 -0.074 0.000 0.922 208 D HN 0.444 nan 8.370 nan 0.000 0.518 209 N N 1.930 120.542 118.700 -0.148 0.000 2.427 209 N HA -0.056 4.685 4.740 0.002 0.000 0.269 209 N C 1.147 176.559 175.510 -0.163 0.000 1.235 209 N CA -0.149 52.808 53.050 -0.155 0.000 0.934 209 N CB 0.477 38.846 38.487 -0.196 0.000 1.121 209 N HN -0.108 nan 8.380 nan 0.000 0.480 210 I N 3.331 123.835 120.570 -0.109 0.000 2.208 210 I HA -0.239 3.932 4.170 0.002 0.000 0.245 210 I C 2.208 178.267 176.117 -0.096 0.000 1.097 210 I CA 0.928 62.174 61.300 -0.090 0.000 1.363 210 I CB -1.704 36.260 38.000 -0.059 0.000 1.051 210 I HN 0.589 nan 8.210 nan 0.000 0.413 211 A N 0.803 123.567 122.820 -0.094 0.000 1.902 211 A HA -0.151 4.170 4.320 0.002 0.000 0.217 211 A C 2.386 179.898 177.584 -0.119 0.000 1.181 211 A CA 1.275 53.267 52.037 -0.076 0.000 0.623 211 A CB -0.814 18.159 19.000 -0.046 0.000 0.818 211 A HN 0.414 nan 8.150 nan 0.000 0.443 212 L N -0.709 120.368 121.223 -0.243 0.000 2.141 212 L HA -0.103 4.238 4.340 0.002 0.000 0.209 212 L C 2.263 178.899 176.870 -0.390 0.000 1.094 212 L CA 0.713 55.277 54.840 -0.461 0.000 0.763 212 L CB -0.497 41.023 42.059 -0.899 0.000 0.908 212 L HN 0.360 nan 8.230 nan 0.000 0.437 213 L N 0.372 121.448 121.223 -0.244 0.000 2.465 213 L HA -0.142 4.199 4.340 0.002 0.000 0.224 213 L C 1.981 178.878 176.870 0.045 0.000 1.145 213 L CA 0.987 55.815 54.840 -0.020 0.000 0.834 213 L CB -0.196 41.835 42.059 -0.046 0.000 0.944 213 L HN 0.411 nan 8.230 nan 0.000 0.451 214 K N -2.151 118.238 120.400 -0.019 0.000 2.387 214 K HA 0.148 4.469 4.320 0.002 0.000 0.203 214 K C 0.018 176.606 176.600 -0.020 0.000 1.030 214 K CA -0.345 55.917 56.287 -0.041 0.000 1.099 214 K CB 0.376 32.848 32.500 -0.046 0.000 0.863 214 K HN -0.133 nan 8.250 nan 0.000 0.529 215 D N 2.841 123.269 120.400 0.047 0.000 2.280 215 D HA 0.129 4.770 4.640 0.002 0.000 0.243 215 D C -1.479 174.902 176.300 0.134 0.000 1.129 215 D CA -2.464 51.584 54.000 0.080 0.000 0.848 215 D CB 1.813 42.681 40.800 0.114 0.000 1.107 215 D HN -0.041 nan 8.370 nan 0.000 0.471 216 P HA -0.046 nan 4.420 nan 0.000 0.229 216 P C 0.895 178.160 177.300 -0.058 0.000 1.160 216 P CA 0.494 63.501 63.100 -0.154 0.000 0.777 216 P CB 0.102 31.561 31.700 -0.402 0.000 0.814 217 F N -2.053 118.028 119.950 0.219 0.000 2.776 217 F HA 0.186 4.714 4.527 0.002 0.000 0.300 217 F C 1.673 177.615 175.800 0.237 0.000 1.116 217 F CA -1.425 56.685 58.000 0.183 0.000 1.375 217 F CB -1.323 37.772 39.000 0.158 0.000 1.109 217 F HN -0.142 nan 8.300 nan 0.000 0.585 221 L N 0.466 121.575 121.223 -0.189 0.000 2.453 221 L HA 0.329 4.670 4.340 0.002 0.000 0.272 221 L C -0.188 176.650 176.870 -0.053 0.000 1.182 221 L CA -0.217 54.572 54.840 -0.085 0.000 0.858 221 L CB 0.086 42.138 42.059 -0.011 0.000 1.120 221 L HN 0.478 nan 8.230 nan 0.000 0.474 222 Y N 4.129 124.485 120.300 0.093 0.000 2.636 222 Y HA 0.314 4.865 4.550 0.002 0.000 0.334 222 Y C 0.513 176.421 175.900 0.014 0.000 1.286 222 Y CA -0.198 57.939 58.100 0.061 0.000 1.688 222 Y CB -0.153 38.328 38.460 0.036 0.000 1.662 222 Y HN 0.597 nan 8.280 nan 0.000 0.465 223 Q N -0.145 119.712 119.800 0.096 0.000 2.633 223 Q HA 0.468 4.809 4.340 0.002 0.000 0.289 223 Q C -1.447 174.555 176.000 0.004 0.000 0.940 223 Q CA -1.423 54.410 55.803 0.050 0.000 0.785 223 Q CB 1.562 30.328 28.738 0.047 0.000 1.467 223 Q HN 0.065 nan 8.270 nan 0.000 0.401 224 K N 0.914 121.309 120.400 -0.008 0.000 2.120 224 K HA 0.331 4.652 4.320 0.002 0.000 0.245 224 K C -0.239 176.341 176.600 -0.034 0.000 1.024 224 K CA -0.571 55.697 56.287 -0.032 0.000 0.906 224 K CB 0.548 33.031 32.500 -0.029 0.000 1.051 224 K HN 0.511 nan 8.250 nan 0.000 0.491 225 R N 1.811 122.278 120.500 -0.056 0.000 2.484 225 R HA -0.046 4.296 4.340 0.002 0.000 0.293 225 R C 0.072 176.331 176.300 -0.068 0.000 1.023 225 R CA -0.003 56.052 56.100 -0.075 0.000 1.037 225 R CB 0.175 30.405 30.300 -0.117 0.000 0.951 225 R HN 0.478 nan 8.270 nan 0.000 0.418 226 D N 2.651 123.022 120.400 -0.049 0.000 2.325 226 D HA 0.041 4.682 4.640 0.002 0.000 0.251 226 D C 0.209 176.469 176.300 -0.065 0.000 1.196 226 D CA -0.048 53.945 54.000 -0.012 0.000 0.866 226 D CB 0.754 41.587 40.800 0.054 0.000 1.101 226 D HN 0.358 nan 8.370 nan 0.000 0.476 227 R N 1.482 121.953 120.500 -0.048 0.000 2.432 227 R HA 0.124 4.465 4.340 0.002 0.000 0.260 227 R C 0.944 177.284 176.300 0.066 0.000 0.935 227 R CA -0.162 55.904 56.100 -0.057 0.000 1.080 227 R CB 0.519 30.782 30.300 -0.062 0.000 1.155 227 R HN 0.502 nan 8.270 nan 0.000 0.531 228 T N -1.969 112.640 114.554 0.091 0.000 2.689 228 T HA -0.076 4.275 4.350 0.002 0.000 0.308 228 T C 1.206 176.013 174.700 0.178 0.000 1.021 228 T CA -0.470 61.697 62.100 0.112 0.000 0.973 228 T CB 0.781 69.701 68.868 0.087 0.000 1.113 228 T HN 0.012 nan 8.240 nan 0.000 0.522 229 Q N -0.285 119.602 119.800 0.146 0.000 2.439 229 Q HA -0.150 4.191 4.340 0.002 0.000 0.211 229 Q C 1.973 178.076 176.000 0.171 0.000 0.978 229 Q CA 1.227 57.125 55.803 0.158 0.000 0.897 229 Q CB -0.278 28.526 28.738 0.111 0.000 0.956 229 Q HN 0.783 nan 8.270 nan 0.000 0.483 230 Q N -0.789 119.111 119.800 0.167 0.000 2.226 230 Q HA -0.178 4.163 4.340 0.002 0.000 0.204 230 Q C 1.563 177.693 176.000 0.217 0.000 0.975 230 Q CA 1.230 57.128 55.803 0.158 0.000 0.866 230 Q CB -0.099 28.719 28.738 0.133 0.000 0.915 230 Q HN 0.468 nan 8.270 nan 0.000 0.440 231 Y N 1.812 122.190 120.300 0.129 0.000 2.184 231 Y HA -0.181 4.371 4.550 0.002 0.000 0.290 231 Y C 1.348 177.381 175.900 0.222 0.000 1.129 231 Y CA 1.822 60.023 58.100 0.168 0.000 1.144 231 Y CB -0.142 38.434 38.460 0.193 0.000 0.995 231 Y HN 0.069 nan 8.280 nan 0.000 0.513 232 D N -0.068 120.460 120.400 0.214 0.000 2.144 232 D HA -0.157 4.484 4.640 0.002 0.000 0.199 232 D C 1.726 178.089 176.300 0.104 0.000 0.984 232 D CA 1.750 55.852 54.000 0.171 0.000 0.834 232 D CB -0.378 40.572 40.800 0.249 0.000 0.955 232 D HN 0.465 nan 8.370 nan 0.000 0.465 233 D N -0.511 119.953 120.400 0.107 0.000 2.097 233 D HA -0.118 4.523 4.640 0.002 0.000 0.195 233 D C 1.896 178.232 176.300 0.060 0.000 0.989 233 D CA 0.476 54.528 54.000 0.086 0.000 0.827 233 D CB -0.087 40.762 40.800 0.082 0.000 0.966 233 D HN 0.051 nan 8.370 nan 0.000 0.456 234 L N 0.281 121.532 121.223 0.046 0.000 2.042 234 L HA -0.151 4.190 4.340 0.002 0.000 0.210 234 L C 1.964 178.839 176.870 0.008 0.000 1.076 234 L CA 1.387 56.245 54.840 0.030 0.000 0.749 234 L CB -0.376 41.704 42.059 0.035 0.000 0.893 234 L HN 0.164 nan 8.230 nan 0.000 0.432 235 I N -0.548 119.976 120.570 -0.077 0.000 2.315 235 I HA -0.240 3.931 4.170 0.002 0.000 0.248 235 I C 2.172 178.299 176.117 0.016 0.000 1.117 235 I CA 1.154 62.397 61.300 -0.095 0.000 1.404 235 I CB -1.517 36.227 38.000 -0.427 0.000 1.071 235 I HN 0.317 nan 8.210 nan 0.000 0.419 236 D N 0.742 121.183 120.400 0.069 0.000 2.084 236 D HA -0.215 4.426 4.640 0.002 0.000 0.194 236 D C 2.174 178.493 176.300 0.031 0.000 0.990 236 D CA 1.234 55.308 54.000 0.124 0.000 0.826 236 D CB -0.069 40.819 40.800 0.147 0.000 0.971 236 D HN 0.372 nan 8.370 nan 0.000 0.453 237 E N -0.931 119.293 120.200 0.040 0.000 2.118 237 E HA -0.167 4.184 4.350 0.002 0.000 0.195 237 E C 0.916 177.522 176.600 0.009 0.000 0.992 237 E CA 0.146 56.560 56.400 0.023 0.000 0.804 237 E CB -0.103 29.619 29.700 0.036 0.000 0.741 237 E HN 0.141 nan 8.360 nan 0.000 0.458 241 A N 2.021 124.726 122.820 -0.191 0.000 1.898 241 A HA 0.004 4.325 4.320 0.002 0.000 0.216 241 A C 1.907 179.372 177.584 -0.198 0.000 1.181 241 A CA 1.167 53.116 52.037 -0.146 0.000 0.620 241 A CB -0.341 18.614 19.000 -0.076 0.000 0.819 241 A HN 0.284 nan 8.150 nan 0.000 0.442 242 I N 0.871 121.259 120.570 -0.304 0.000 2.202 242 I HA -0.199 3.972 4.170 0.002 0.000 0.242 242 I C 2.831 178.846 176.117 -0.171 0.000 1.091 242 I CA 2.310 63.459 61.300 -0.253 0.000 1.368 242 I CB -1.655 36.078 38.000 -0.446 0.000 1.058 242 I HN 0.555 nan 8.210 nan 0.000 0.410 243 T N -1.990 112.431 114.554 -0.221 0.000 2.867 243 T HA -0.136 4.215 4.350 0.002 0.000 0.268 243 T C 1.583 176.246 174.700 -0.061 0.000 1.057 243 T CA 1.099 63.138 62.100 -0.101 0.000 1.136 243 T CB -0.346 68.492 68.868 -0.049 0.000 0.874 243 T HN 0.123 nan 8.240 nan 0.000 0.466 244 D N 1.620 121.967 120.400 -0.089 0.000 2.104 244 D HA -0.089 4.552 4.640 0.002 0.000 0.194 244 D C 2.294 178.530 176.300 -0.105 0.000 0.994 244 D CA 1.346 55.302 54.000 -0.073 0.000 0.830 244 D CB -0.284 40.472 40.800 -0.074 0.000 0.959 244 D HN 0.560 nan 8.370 nan 0.000 0.452 245 R N -0.947 119.432 120.500 -0.202 0.000 2.075 245 R HA -0.046 4.295 4.340 0.002 0.000 0.226 245 R C 1.689 177.794 176.300 -0.325 0.000 1.114 245 R CA 1.046 56.944 56.100 -0.336 0.000 0.972 245 R CB -0.262 29.685 30.300 -0.588 0.000 0.869 245 R HN 0.261 nan 8.270 nan 0.000 0.437 246 Y N -0.446 119.830 120.300 -0.041 0.000 2.458 246 Y HA 0.390 4.940 4.550 0.001 0.000 0.254 246 Y C 0.451 176.320 175.900 -0.052 0.000 1.120 246 Y CA -0.074 57.997 58.100 -0.047 0.000 1.282 246 Y CB 1.518 39.924 38.460 -0.090 0.000 1.109 246 Y HN 0.372 nan 8.280 nan 0.000 0.526 247 G N 0.733 109.579 108.800 0.078 0.000 2.885 247 G HA2 -0.176 3.785 3.960 0.002 0.000 0.685 247 G HA3 -0.176 3.785 3.960 0.002 0.000 0.685 247 G C -0.123 174.793 174.900 0.027 0.000 1.216 247 G CA -0.553 44.574 45.100 0.046 0.000 0.790 247 G HN 0.189 nan 8.290 nan 0.000 0.631 248 R N 0.903 121.419 120.500 0.026 0.000 2.200 248 R HA -0.139 4.202 4.340 0.002 0.000 0.234 248 R C 2.114 178.432 176.300 0.030 0.000 1.127 248 R CA 2.062 58.193 56.100 0.051 0.000 0.989 248 R CB -0.063 30.251 30.300 0.023 0.000 0.869 248 R HN 0.619 nan 8.270 nan 0.000 0.459 249 N N -1.065 117.627 118.700 -0.013 0.000 2.235 249 N HA -0.022 4.719 4.740 0.002 0.000 0.209 249 N C -0.774 174.731 175.510 -0.009 0.000 1.122 249 N CA -0.051 52.980 53.050 -0.032 0.000 0.845 249 N CB 0.147 38.598 38.487 -0.060 0.000 1.004 249 N HN -0.160 nan 8.380 nan 0.000 0.499 250 T N 1.788 116.335 114.554 -0.012 0.000 2.902 250 T HA 0.006 4.357 4.350 0.002 0.000 0.301 250 T C 0.344 175.036 174.700 -0.013 0.000 1.012 250 T CA -0.330 61.747 62.100 -0.037 0.000 1.151 250 T CB 0.672 69.504 68.868 -0.059 0.000 0.946 250 T HN 0.233 nan 8.240 nan 0.000 0.542 251 L N 5.043 126.274 121.223 0.013 0.000 2.410 251 L HA 0.367 4.708 4.340 0.002 0.000 0.273 251 L C -0.499 176.411 176.870 0.066 0.000 1.144 251 L CA 0.088 54.984 54.840 0.092 0.000 0.863 251 L CB 0.142 42.292 42.059 0.152 0.000 1.140 251 L HN 0.669 nan 8.230 nan 0.000 0.463 252 I N 5.603 126.235 120.570 0.104 0.000 2.466 252 I HA 0.197 4.368 4.170 0.002 0.000 0.279 252 I C -0.290 175.880 176.117 0.088 0.000 1.033 252 I CA -0.354 60.957 61.300 0.018 0.000 1.123 252 I CB 1.764 39.712 38.000 -0.086 0.000 1.237 252 I HN 0.586 nan 8.210 nan 0.000 0.460 253 Q N 6.604 126.390 119.800 -0.023 0.000 2.331 253 Q HA 0.410 4.751 4.340 0.002 0.000 0.257 253 Q C -1.435 174.416 176.000 -0.247 0.000 0.957 253 Q CA -0.543 55.105 55.803 -0.257 0.000 0.923 253 Q CB 1.045 29.628 28.738 -0.258 0.000 1.212 253 Q HN 0.403 nan 8.270 nan 0.000 0.443 254 F N 2.749 122.485 119.950 -0.356 0.000 2.443 254 F HA 0.269 4.797 4.527 0.002 0.000 0.353 254 F C 0.371 176.074 175.800 -0.162 0.000 1.101 254 F CA 0.066 57.942 58.000 -0.207 0.000 1.226 254 F CB 1.242 40.064 39.000 -0.297 0.000 1.140 254 F HN 0.632 nan 8.300 nan 0.000 0.557 255 E N 1.517 121.793 120.200 0.127 0.000 2.292 255 E HA 0.305 4.657 4.350 0.002 0.000 0.272 255 E C -1.314 175.359 176.600 0.121 0.000 0.881 255 E CA -0.619 55.806 56.400 0.041 0.000 0.754 255 E CB 1.015 30.652 29.700 -0.105 0.000 1.201 255 E HN 0.468 nan 8.360 nan 0.000 0.425 256 D N 2.234 122.674 120.400 0.066 0.000 2.697 256 D HA -0.234 4.408 4.640 0.002 0.000 0.235 256 D C -0.920 175.395 176.300 0.026 0.000 1.167 256 D CA 1.009 55.022 54.000 0.022 0.000 0.656 256 D CB -1.197 39.564 40.800 -0.065 0.000 1.025 256 D HN 0.221 nan 8.370 nan 0.000 0.419 257 F N 0.295 120.265 119.950 0.033 0.000 2.408 257 F HA 0.568 5.097 4.527 0.003 0.000 0.325 257 F C 1.848 177.686 175.800 0.065 0.000 1.082 257 F CA -0.047 58.014 58.000 0.101 0.000 1.032 257 F CB 0.907 40.042 39.000 0.224 0.000 1.259 257 F HN -0.011 nan 8.300 nan 0.000 0.503 258 G N 1.226 110.178 108.800 0.253 0.000 2.544 258 G HA2 -0.048 3.913 3.960 0.002 0.000 0.242 258 G HA3 -0.048 3.913 3.960 0.002 0.000 0.242 258 G C 0.885 175.895 174.900 0.183 0.000 1.247 258 G CA -0.356 44.843 45.100 0.164 0.000 0.840 258 G HN 0.742 nan 8.290 nan 0.000 0.578 259 N N 0.316 119.106 118.700 0.149 0.000 2.060 259 N HA -0.259 4.482 4.740 0.002 0.000 0.195 259 N C 1.810 177.470 175.510 0.251 0.000 1.028 259 N CA 2.080 55.240 53.050 0.184 0.000 0.861 259 N CB -0.305 38.292 38.487 0.184 0.000 1.029 259 N HN 0.778 nan 8.380 nan 0.000 0.428 260 H N 0.311 119.450 119.070 0.115 0.000 2.357 260 H HA 0.081 4.638 4.556 0.002 0.000 0.301 260 H C 1.705 177.038 175.328 0.009 0.000 1.082 260 H CA 2.284 58.376 56.048 0.073 0.000 1.342 260 H CB -0.392 29.389 29.762 0.033 0.000 1.389 260 H HN 0.406 nan 8.280 nan 0.000 0.511 261 N N -0.262 118.388 118.700 -0.083 0.000 2.216 261 N HA -0.061 4.680 4.740 0.002 0.000 0.183 261 N C 2.032 177.408 175.510 -0.223 0.000 1.017 261 N CA 0.660 53.556 53.050 -0.257 0.000 0.861 261 N CB -0.074 38.595 38.487 0.302 0.000 0.986 261 N HN 0.437 nan 8.380 nan 0.000 0.428 262 A N 1.161 123.956 122.820 -0.041 0.000 1.859 262 A HA -0.173 4.148 4.320 0.002 0.000 0.217 262 A C 1.842 179.217 177.584 -0.348 0.000 1.198 262 A CA 1.385 53.308 52.037 -0.190 0.000 0.629 262 A CB -1.115 17.745 19.000 -0.233 0.000 0.830 262 A HN 0.236 nan 8.150 nan 0.000 0.446 263 F N 0.263 120.042 119.950 -0.286 0.000 2.134 263 F HA -0.172 4.356 4.527 0.001 0.000 0.299 263 F C 2.635 178.271 175.800 -0.274 0.000 1.097 263 F CA 1.781 59.571 58.000 -0.350 0.000 1.264 263 F CB -0.162 38.485 39.000 -0.588 0.000 1.001 263 F HN 0.313 nan 8.300 nan 0.000 0.479 264 R N -0.064 120.324 120.500 -0.186 0.000 2.189 264 R HA -0.105 4.236 4.340 0.002 0.000 0.218 264 R C 1.713 177.823 176.300 -0.317 0.000 1.074 264 R CA 1.426 57.355 56.100 -0.286 0.000 0.991 264 R CB -1.071 28.923 30.300 -0.510 0.000 0.883 264 R HN 0.295 nan 8.270 nan 0.000 0.457 265 F N 0.361 120.121 119.950 -0.316 0.000 2.569 265 F HA 0.021 4.549 4.527 0.001 0.000 0.295 265 F C 2.023 177.563 175.800 -0.434 0.000 1.115 265 F CA -0.350 57.388 58.000 -0.436 0.000 1.450 265 F CB 0.191 38.859 39.000 -0.553 0.000 1.107 265 F HN 0.026 nan 8.300 nan 0.000 0.563 266 L N 1.024 122.117 121.223 -0.217 0.000 2.072 266 L HA -0.086 4.255 4.340 0.002 0.000 0.205 266 L C 2.463 179.315 176.870 -0.030 0.000 1.079 266 L CA 1.666 56.409 54.840 -0.161 0.000 0.752 266 L CB -0.711 41.244 42.059 -0.172 0.000 0.906 266 L HN 0.002 nan 8.230 nan 0.000 0.436 267 R N -0.147 120.341 120.500 -0.020 0.000 2.075 267 R HA -0.199 4.142 4.340 0.002 0.000 0.232 267 R C 2.395 178.665 176.300 -0.049 0.000 1.126 267 R CA 1.759 57.866 56.100 0.011 0.000 0.963 267 R CB -0.394 29.936 30.300 0.051 0.000 0.858 267 R HN 0.366 nan 8.270 nan 0.000 0.435 268 K N -0.912 119.399 120.400 -0.148 0.000 2.362 268 K HA -0.155 4.166 4.320 0.002 0.000 0.200 268 K C 0.654 177.069 176.600 -0.307 0.000 1.046 268 K CA 1.368 57.476 56.287 -0.299 0.000 0.952 268 K CB 0.146 32.351 32.500 -0.492 0.000 0.753 268 K HN 0.407 nan 8.250 nan 0.000 0.466 269 Y N -0.835 119.498 120.300 0.055 0.000 2.572 269 Y HA 0.081 4.631 4.550 0.001 0.000 0.274 269 Y C 1.884 177.846 175.900 0.105 0.000 1.135 269 Y CA -0.398 57.774 58.100 0.119 0.000 1.230 269 Y CB 0.247 38.823 38.460 0.193 0.000 1.293 269 Y HN -0.050 nan 8.280 nan 0.000 0.501 270 R N 0.849 121.483 120.500 0.224 0.000 2.244 270 R HA -0.201 4.140 4.340 0.002 0.000 0.252 270 R C 0.659 177.014 176.300 0.091 0.000 1.177 270 R CA 1.994 58.209 56.100 0.192 0.000 1.004 270 R CB -0.275 30.118 30.300 0.154 0.000 0.873 270 R HN 0.198 nan 8.270 nan 0.000 0.469 271 E N -0.149 120.017 120.200 -0.057 0.000 2.498 271 E HA 0.102 4.453 4.350 0.002 0.000 0.203 271 E C 0.907 177.200 176.600 -0.513 0.000 1.013 271 E CA 0.155 56.328 56.400 -0.377 0.000 0.927 271 E CB 0.679 30.245 29.700 -0.223 0.000 1.012 271 E HN 0.338 nan 8.360 nan 0.000 0.482 272 K N -0.697 119.594 120.400 -0.183 0.000 2.387 272 K HA 0.131 4.452 4.320 0.002 0.000 0.197 272 K C -0.040 176.424 176.600 -0.227 0.000 1.127 272 K CA 0.322 56.461 56.287 -0.245 0.000 0.950 272 K CB 0.806 33.103 32.500 -0.337 0.000 1.017 272 K HN -0.017 nan 8.250 nan 0.000 0.519 273 Y N -1.272 119.186 120.300 0.263 0.000 2.662 273 Y HA 0.251 4.804 4.550 0.004 0.000 0.335 273 Y C -0.338 175.727 175.900 0.276 0.000 1.066 273 Y CA -1.292 56.922 58.100 0.189 0.000 1.116 273 Y CB 1.439 39.916 38.460 0.028 0.000 1.308 273 Y HN -0.138 nan 8.280 nan 0.000 0.502 274 C N 2.137 121.622 119.300 0.309 0.000 2.145 274 C HA 0.640 5.102 4.460 0.002 0.000 0.374 274 C C -0.074 175.075 174.990 0.266 0.000 1.035 274 C CA 0.188 59.335 59.018 0.215 0.000 1.431 274 C CB -2.029 25.763 27.740 0.086 0.000 1.789 274 C HN 0.698 nan 8.230 nan 0.000 0.483 275 T N 4.397 119.156 114.554 0.341 0.000 2.843 275 T HA 0.812 5.163 4.350 0.002 0.000 0.302 275 T C -1.106 173.886 174.700 0.487 0.000 1.232 275 T CA -0.359 61.970 62.100 0.381 0.000 1.009 275 T CB 1.398 70.453 68.868 0.312 0.000 1.254 275 T HN 1.015 nan 8.240 nan 0.000 0.504 276 F N 1.305 121.397 119.950 0.237 0.000 2.713 276 F HA 0.634 5.162 4.527 0.002 0.000 0.311 276 F C -1.596 174.296 175.800 0.152 0.000 1.141 276 F CA -1.136 56.987 58.000 0.205 0.000 0.939 276 F CB 1.379 40.603 39.000 0.374 0.000 1.325 276 F HN 0.490 nan 8.300 nan 0.000 0.453 277 N N 2.264 120.883 118.700 -0.135 0.000 2.476 277 N HA 0.130 4.871 4.740 0.002 0.000 0.257 277 N C -0.144 175.212 175.510 -0.256 0.000 0.970 277 N CA -0.126 52.756 53.050 -0.280 0.000 0.938 277 N CB 1.525 39.865 38.487 -0.245 0.000 1.144 277 N HN 0.954 nan 8.380 nan 0.000 0.500 278 D N 2.776 122.953 120.400 -0.371 0.000 2.123 278 D HA -0.165 4.476 4.640 0.002 0.000 0.196 278 D C 0.738 177.039 176.300 0.002 0.000 0.992 278 D CA 1.453 55.416 54.000 -0.062 0.000 0.833 278 D CB 0.346 41.068 40.800 -0.130 0.000 0.954 278 D HN 0.566 nan 8.370 nan 0.000 0.455 279 D N -0.350 120.012 120.400 -0.063 0.000 2.144 279 D HA -0.112 4.529 4.640 0.002 0.000 0.199 279 D C 2.262 178.510 176.300 -0.087 0.000 0.984 279 D CA 0.711 54.681 54.000 -0.051 0.000 0.834 279 D CB 0.134 40.896 40.800 -0.063 0.000 0.955 279 D HN 0.395 nan 8.370 nan 0.000 0.465 280 I N 0.554 121.019 120.570 -0.176 0.000 2.272 280 I HA -0.191 3.981 4.170 0.002 0.000 0.235 280 I C 2.460 178.480 176.117 -0.162 0.000 1.071 280 I CA 0.749 61.920 61.300 -0.216 0.000 1.374 280 I CB -0.305 37.458 38.000 -0.395 0.000 1.121 280 I HN -0.168 nan 8.210 nan 0.000 0.420 281 Q N 0.857 120.510 119.800 -0.244 0.000 2.123 281 Q HA -0.045 4.296 4.340 0.002 0.000 0.199 281 Q C 2.277 178.031 176.000 -0.411 0.000 0.966 281 Q CA 1.433 56.929 55.803 -0.512 0.000 0.845 281 Q CB -0.303 27.779 28.738 -1.093 0.000 0.907 281 Q HN 0.616 nan 8.270 nan 0.000 0.439 282 G N 0.273 109.034 108.800 -0.064 0.000 2.404 282 G HA2 -0.230 3.731 3.960 0.002 0.000 0.215 282 G HA3 -0.230 3.731 3.960 0.002 0.000 0.215 282 G C 1.384 176.385 174.900 0.169 0.000 1.174 282 G CA 1.328 46.551 45.100 0.205 0.000 0.780 282 G HN 0.287 nan 8.290 nan 0.000 0.537 283 T N 1.757 116.379 114.554 0.114 0.000 2.867 283 T HA 0.086 4.437 4.350 0.002 0.000 0.268 283 T C 2.763 177.539 174.700 0.128 0.000 1.057 283 T CA 1.273 63.447 62.100 0.123 0.000 1.136 283 T CB -0.299 68.626 68.868 0.095 0.000 0.874 283 T HN 0.369 nan 8.240 nan 0.000 0.466 284 A N 1.946 124.814 122.820 0.081 0.000 1.865 284 A HA 0.061 4.382 4.320 0.002 0.000 0.217 284 A C 2.726 180.397 177.584 0.145 0.000 1.191 284 A CA 2.034 54.130 52.037 0.099 0.000 0.623 284 A CB -1.355 17.668 19.000 0.038 0.000 0.826 284 A HN 0.529 nan 8.150 nan 0.000 0.444 285 A N -0.376 122.537 122.820 0.155 0.000 1.883 285 A HA -0.058 4.263 4.320 0.002 0.000 0.217 285 A C 2.273 179.973 177.584 0.194 0.000 1.186 285 A CA 2.422 54.575 52.037 0.193 0.000 0.624 285 A CB -1.257 17.896 19.000 0.255 0.000 0.822 285 A HN 0.790 nan 8.150 nan 0.000 0.444 286 V N -0.843 119.184 119.914 0.187 0.000 2.295 286 V HA -0.165 3.956 4.120 0.002 0.000 0.246 286 V C 2.879 179.150 176.094 0.294 0.000 1.049 286 V CA 1.799 64.203 62.300 0.173 0.000 1.024 286 V CB -1.814 30.047 31.823 0.062 0.000 0.648 286 V HN 0.567 nan 8.190 nan 0.000 0.447 287 A N 0.701 123.688 122.820 0.278 0.000 1.883 287 A HA -0.200 4.121 4.320 0.002 0.000 0.217 287 A C 2.213 180.001 177.584 0.340 0.000 1.186 287 A CA 2.275 54.537 52.037 0.376 0.000 0.624 287 A CB -0.708 18.482 19.000 0.315 0.000 0.822 287 A HN 0.478 nan 8.150 nan 0.000 0.444 288 L N -0.181 121.182 121.223 0.232 0.000 2.046 288 L HA -0.061 4.280 4.340 0.002 0.000 0.208 288 L C 2.666 179.627 176.870 0.152 0.000 1.077 288 L CA 2.247 57.185 54.840 0.164 0.000 0.747 288 L CB -0.969 41.173 42.059 0.138 0.000 0.896 288 L HN 0.356 nan 8.230 nan 0.000 0.432 289 A N -0.605 122.328 122.820 0.189 0.000 1.940 289 A HA -0.110 4.211 4.320 0.002 0.000 0.219 289 A C 2.317 179.914 177.584 0.021 0.000 1.176 289 A CA 1.642 53.763 52.037 0.141 0.000 0.631 289 A CB -1.506 17.627 19.000 0.222 0.000 0.814 289 A HN 0.548 nan 8.150 nan 0.000 0.446 290 G N -0.771 108.075 108.800 0.078 0.000 2.403 290 G HA2 0.015 3.977 3.960 0.002 0.000 0.216 290 G HA3 0.015 3.977 3.960 0.002 0.000 0.216 290 G C 1.278 176.237 174.900 0.097 0.000 1.154 290 G CA 0.878 45.866 45.100 -0.187 0.000 0.784 290 G HN 0.335 nan 8.290 nan 0.000 0.538 291 L N 0.217 121.517 121.223 0.127 0.000 2.109 291 L HA 0.134 4.475 4.340 0.002 0.000 0.207 291 L C 2.675 179.525 176.870 -0.034 0.000 1.086 291 L CA 0.674 55.496 54.840 -0.031 0.000 0.760 291 L CB -1.026 40.974 42.059 -0.098 0.000 0.910 291 L HN 0.085 nan 8.230 nan 0.000 0.437 292 L N -0.446 120.776 121.223 -0.003 0.000 2.093 292 L HA -0.066 4.275 4.340 0.002 0.000 0.208 292 L C 2.577 179.439 176.870 -0.015 0.000 1.085 292 L CA 1.785 56.626 54.840 0.001 0.000 0.755 292 L CB -1.517 40.554 42.059 0.020 0.000 0.904 292 L HN 0.231 nan 8.230 nan 0.000 0.435 293 A N -1.004 121.788 122.820 -0.048 0.000 1.929 293 A HA -0.015 4.307 4.320 0.002 0.000 0.216 293 A C 2.481 180.047 177.584 -0.029 0.000 1.176 293 A CA 1.374 53.374 52.037 -0.062 0.000 0.628 293 A CB -0.625 18.284 19.000 -0.152 0.000 0.816 293 A HN 0.361 nan 8.150 nan 0.000 0.444 294 A N -0.558 122.251 122.820 -0.018 0.000 1.877 294 A HA -0.194 4.128 4.320 0.002 0.000 0.216 294 A C 2.143 179.729 177.584 0.003 0.000 1.186 294 A CA 2.080 54.120 52.037 0.006 0.000 0.620 294 A CB -0.575 18.427 19.000 0.003 0.000 0.822 294 A HN 0.525 nan 8.150 nan 0.000 0.443 295 Q N 0.205 120.000 119.800 -0.010 0.000 2.181 295 Q HA -0.175 4.166 4.340 0.002 0.000 0.205 295 Q C 1.834 177.856 176.000 0.036 0.000 0.980 295 Q CA 2.249 58.064 55.803 0.021 0.000 0.862 295 Q CB -0.420 28.339 28.738 0.035 0.000 0.905 295 Q HN 0.651 nan 8.270 nan 0.000 0.429 296 K N -0.832 119.581 120.400 0.023 0.000 2.209 296 K HA -0.108 4.213 4.320 0.002 0.000 0.204 296 K C 1.760 178.377 176.600 0.028 0.000 1.048 296 K CA 1.366 57.667 56.287 0.024 0.000 0.940 296 K CB 0.010 32.518 32.500 0.013 0.000 0.729 296 K HN 0.348 nan 8.250 nan 0.000 0.451 297 V N -2.468 117.465 119.914 0.031 0.000 2.825 297 V HA 0.032 4.153 4.120 0.002 0.000 0.246 297 V C 1.678 177.797 176.094 0.041 0.000 1.068 297 V CA 0.797 63.120 62.300 0.038 0.000 1.088 297 V CB -0.205 31.648 31.823 0.049 0.000 0.733 297 V HN 0.135 nan 8.190 nan 0.000 0.468 298 I N 1.167 121.762 120.570 0.043 0.000 2.585 298 I HA 0.036 4.207 4.170 0.002 0.000 0.254 298 I C 1.465 177.615 176.117 0.054 0.000 1.129 298 I CA 0.923 62.252 61.300 0.048 0.000 1.455 298 I CB -0.182 37.847 38.000 0.050 0.000 1.111 298 I HN 0.454 nan 8.210 nan 0.000 0.433 299 S N 1.334 117.071 115.700 0.061 0.000 3.614 299 S HA -0.210 4.261 4.470 0.002 0.000 0.360 299 S C 0.299 174.936 174.600 0.061 0.000 1.023 299 S CA 0.547 58.781 58.200 0.057 0.000 1.114 299 S CB -2.005 61.217 63.200 0.036 0.000 0.907 299 S HN 0.443 nan 8.310 nan 0.000 0.470 300 K N 1.530 121.998 120.400 0.114 0.000 2.339 300 K HA 0.223 4.544 4.320 0.002 0.000 0.286 300 K C -2.564 174.006 176.600 -0.051 0.000 1.050 300 K CA -1.999 54.346 56.287 0.097 0.000 0.956 300 K CB 0.362 33.004 32.500 0.237 0.000 0.990 300 K HN 0.054 nan 8.250 nan 0.000 0.475 301 P HA -0.077 nan 4.420 nan 0.000 0.258 301 P C 0.762 177.837 177.300 -0.375 0.000 1.187 301 P CA 0.216 63.217 63.100 -0.164 0.000 0.767 301 P CB 0.305 31.949 31.700 -0.093 0.000 0.770 302 I N 4.155 124.486 120.570 -0.398 0.000 2.182 302 I HA -0.423 3.748 4.170 0.002 0.000 0.248 302 I C 1.950 177.870 176.117 -0.328 0.000 1.073 302 I CA 2.589 63.596 61.300 -0.488 0.000 1.335 302 I CB -0.184 37.726 38.000 -0.150 0.000 1.031 302 I HN 0.381 nan 8.210 nan 0.000 0.420 303 S N -0.383 115.210 115.700 -0.178 0.000 2.442 303 S HA -0.208 4.264 4.470 0.002 0.000 0.236 303 S C 1.654 176.212 174.600 -0.069 0.000 1.007 303 S CA 1.474 59.622 58.200 -0.086 0.000 0.965 303 S CB -0.665 62.503 63.200 -0.054 0.000 0.773 303 S HN 0.710 nan 8.310 nan 0.000 0.504 304 E N 0.152 120.279 120.200 -0.121 0.000 2.474 304 E HA 0.103 4.454 4.350 0.002 0.000 0.194 304 E C -0.194 176.436 176.600 0.051 0.000 1.041 304 E CA -0.149 56.226 56.400 -0.041 0.000 0.874 304 E CB -0.017 29.659 29.700 -0.039 0.000 0.914 304 E HN 0.745 nan 8.360 nan 0.000 0.498 305 H N 1.306 120.389 119.070 0.023 0.000 2.848 305 H HA 0.162 4.718 4.556 0.002 0.000 0.341 305 H C -0.006 175.352 175.328 0.049 0.000 1.060 305 H CA 0.049 56.111 56.048 0.023 0.000 1.444 305 H CB 0.606 30.382 29.762 0.024 0.000 1.446 305 H HN -0.182 nan 8.280 nan 0.000 0.583 306 K N 3.525 124.027 120.400 0.170 0.000 2.652 306 K HA 0.318 4.639 4.320 0.002 0.000 0.249 306 K C -1.977 174.680 176.600 0.096 0.000 0.986 306 K CA -0.329 56.052 56.287 0.156 0.000 0.867 306 K CB 0.570 33.142 32.500 0.119 0.000 1.201 306 K HN 0.414 nan 8.250 nan 0.000 0.450 307 I N 4.483 125.132 120.570 0.132 0.000 2.404 307 I HA 0.441 4.612 4.170 0.002 0.000 0.293 307 I C -1.071 175.126 176.117 0.133 0.000 0.992 307 I CA -0.995 60.319 61.300 0.023 0.000 1.149 307 I CB 1.658 39.622 38.000 -0.059 0.000 1.315 307 I HN 0.521 nan 8.210 nan 0.000 0.446 308 L N 7.302 128.552 121.223 0.044 0.000 2.349 308 L HA 0.607 4.948 4.340 0.002 0.000 0.278 308 L C -1.429 175.569 176.870 0.214 0.000 0.996 308 L CA -0.007 54.965 54.840 0.221 0.000 0.825 308 L CB 0.740 42.883 42.059 0.141 0.000 1.243 308 L HN 0.272 nan 8.230 nan 0.000 0.412 309 F N 4.786 124.934 119.950 0.329 0.000 2.379 309 F HA 0.487 5.015 4.527 0.002 0.000 0.332 309 F C -0.052 175.953 175.800 0.341 0.000 1.096 309 F CA -0.293 57.873 58.000 0.277 0.000 1.105 309 F CB 1.624 40.720 39.000 0.160 0.000 1.189 309 F HN 0.404 nan 8.300 nan 0.000 0.515 310 L N 3.461 124.899 121.223 0.358 0.000 2.297 310 L HA 0.773 5.114 4.340 0.002 0.000 0.277 310 L C -0.194 176.743 176.870 0.112 0.000 1.040 310 L CA 0.149 55.006 54.840 0.027 0.000 0.867 310 L CB 0.153 41.974 42.059 -0.398 0.000 1.244 310 L HN 0.707 nan 8.230 nan 0.000 0.433 311 G N 3.443 112.352 108.800 0.181 0.000 2.484 311 G HA2 0.440 4.401 3.960 0.002 0.000 0.685 311 G HA3 0.440 4.401 3.960 0.002 0.000 0.685 311 G C -0.603 174.370 174.900 0.121 0.000 1.294 311 G CA -0.325 44.846 45.100 0.118 0.000 0.879 311 G HN 1.354 nan 8.290 nan 0.000 0.646 312 A N 0.055 122.912 122.820 0.061 0.000 2.709 312 A HA 0.809 5.130 4.320 0.002 0.000 0.241 312 A C 0.953 178.541 177.584 0.008 0.000 0.879 312 A CA 1.040 53.080 52.037 0.006 0.000 1.120 312 A CB -0.091 18.942 19.000 0.054 0.000 1.226 312 A HN 2.240 nan 8.150 nan 0.000 0.468 313 G N -0.527 108.291 108.800 0.030 0.000 2.849 313 G HA2 0.424 4.386 3.960 0.002 0.000 0.174 313 G HA3 0.424 4.386 3.960 0.002 0.000 0.174 313 G C 0.601 175.601 174.900 0.168 0.000 1.370 313 G CA 0.280 45.440 45.100 0.100 0.000 1.040 313 G HN 0.272 nan 8.290 nan 0.000 0.582 314 E N -0.141 120.168 120.200 0.182 0.000 2.035 314 E HA -0.248 4.103 4.350 0.002 0.000 0.204 314 E C 2.806 179.401 176.600 -0.008 0.000 1.025 314 E CA 1.537 57.950 56.400 0.022 0.000 0.835 314 E CB -0.303 29.309 29.700 -0.145 0.000 0.764 314 E HN 0.373 nan 8.360 nan 0.000 0.457 315 A N 1.459 124.277 122.820 -0.005 0.000 1.858 315 A HA -0.147 4.174 4.320 0.002 0.000 0.216 315 A C 2.448 180.021 177.584 -0.019 0.000 1.190 315 A CA 2.012 54.055 52.037 0.010 0.000 0.617 315 A CB -0.986 18.043 19.000 0.048 0.000 0.827 315 A HN 0.317 nan 8.150 nan 0.000 0.443 316 A N -0.314 122.457 122.820 -0.083 0.000 1.873 316 A HA -0.160 4.161 4.320 0.002 0.000 0.218 316 A C 2.232 179.451 177.584 -0.609 0.000 1.193 316 A CA 1.802 53.576 52.037 -0.437 0.000 0.629 316 A CB -0.810 17.952 19.000 -0.398 0.000 0.826 316 A HN 0.489 nan 8.150 nan 0.000 0.447 317 L N -0.866 120.191 121.223 -0.276 0.000 2.046 317 L HA -0.118 4.223 4.340 0.002 0.000 0.208 317 L C 2.854 179.688 176.870 -0.059 0.000 1.077 317 L CA 1.043 55.780 54.840 -0.172 0.000 0.747 317 L CB -0.760 41.336 42.059 0.061 0.000 0.896 317 L HN 0.527 nan 8.230 nan 0.000 0.432 318 G N 0.319 109.126 108.800 0.012 0.000 2.433 318 G HA2 -0.238 3.724 3.960 0.002 0.000 0.216 318 G HA3 -0.238 3.724 3.960 0.002 0.000 0.216 318 G C 1.555 176.465 174.900 0.017 0.000 1.186 318 G CA 0.836 45.950 45.100 0.023 0.000 0.779 318 G HN 0.273 nan 8.290 nan 0.000 0.543 319 I N 1.645 122.222 120.570 0.012 0.000 2.163 319 I HA -0.219 3.952 4.170 0.002 0.000 0.243 319 I C 3.325 179.499 176.117 0.095 0.000 1.085 319 I CA 1.178 62.547 61.300 0.114 0.000 1.347 319 I CB -0.304 37.868 38.000 0.287 0.000 1.044 319 I HN 0.237 nan 8.210 nan 0.000 0.408 320 A N 0.717 123.473 122.820 -0.107 0.000 1.917 320 A HA -0.267 4.054 4.320 0.002 0.000 0.219 320 A C 2.145 179.737 177.584 0.015 0.000 1.182 320 A CA 2.201 54.109 52.037 -0.215 0.000 0.633 320 A CB -0.927 17.438 19.000 -1.058 0.000 0.819 320 A HN 0.512 nan 8.150 nan 0.000 0.448 321 N N -0.320 118.434 118.700 0.090 0.000 2.120 321 N HA -0.087 4.654 4.740 0.002 0.000 0.188 321 N C 1.679 177.293 175.510 0.174 0.000 1.024 321 N CA 1.169 54.352 53.050 0.221 0.000 0.852 321 N CB -0.203 38.413 38.487 0.216 0.000 1.003 321 N HN 0.353 nan 8.380 nan 0.000 0.424 322 L N 1.465 122.771 121.223 0.138 0.000 2.093 322 L HA -0.046 4.295 4.340 0.002 0.000 0.208 322 L C 2.242 179.193 176.870 0.135 0.000 1.085 322 L CA 0.916 55.837 54.840 0.134 0.000 0.755 322 L CB -0.550 41.586 42.059 0.128 0.000 0.904 322 L HN 0.162 nan 8.230 nan 0.000 0.435 323 I N -0.747 119.907 120.570 0.141 0.000 2.163 323 I HA -0.244 3.927 4.170 0.002 0.000 0.243 323 I C 1.473 177.678 176.117 0.147 0.000 1.085 323 I CA 0.535 61.916 61.300 0.135 0.000 1.347 323 I CB -0.161 37.926 38.000 0.146 0.000 1.044 323 I HN -0.046 nan 8.210 nan 0.000 0.408 329 E N 1.184 121.424 120.200 0.067 0.000 2.418 329 E HA -0.078 4.273 4.350 0.002 0.000 0.197 329 E C 0.879 177.512 176.600 0.055 0.000 1.026 329 E CA 1.474 57.910 56.400 0.061 0.000 0.862 329 E CB -0.116 29.624 29.700 0.067 0.000 0.799 329 E HN 0.797 nan 8.360 nan 0.000 0.518 330 N N -0.552 118.182 118.700 0.057 0.000 2.328 330 N HA 0.185 4.926 4.740 0.002 0.000 0.247 330 N C 0.302 175.836 175.510 0.040 0.000 1.165 330 N CA 0.127 53.207 53.050 0.050 0.000 0.873 330 N CB 1.301 39.824 38.487 0.059 0.000 1.125 330 N HN 0.306 nan 8.380 nan 0.000 0.513 331 G N 0.362 109.184 108.800 0.037 0.000 2.981 331 G HA2 -0.223 3.738 3.960 0.002 0.000 0.199 331 G HA3 -0.223 3.738 3.960 0.002 0.000 0.199 331 G C -0.023 174.893 174.900 0.027 0.000 1.586 331 G CA -0.644 44.473 45.100 0.027 0.000 1.162 331 G HN 0.062 nan 8.290 nan 0.000 0.538 332 L N 2.416 123.658 121.223 0.032 0.000 2.435 332 L HA 0.506 4.847 4.340 0.002 0.000 0.258 332 L C 1.564 178.453 176.870 0.033 0.000 1.257 332 L CA 1.096 55.955 54.840 0.032 0.000 0.823 332 L CB 0.429 42.514 42.059 0.044 0.000 1.111 332 L HN 0.883 nan 8.230 nan 0.000 0.543 333 S N -1.747 113.970 115.700 0.028 0.000 2.704 333 S HA 0.372 4.843 4.470 0.002 0.000 0.305 333 S C 0.731 175.349 174.600 0.030 0.000 1.107 333 S CA -0.714 57.501 58.200 0.025 0.000 0.993 333 S CB 1.301 64.509 63.200 0.012 0.000 1.110 333 S HN 0.579 nan 8.310 nan 0.000 0.534 334 E N 0.104 120.320 120.200 0.026 0.000 2.058 334 E HA -0.215 4.136 4.350 0.002 0.000 0.194 334 E C 1.928 178.533 176.600 0.009 0.000 0.997 334 E CA 1.347 57.763 56.400 0.027 0.000 0.801 334 E CB -0.116 29.592 29.700 0.013 0.000 0.746 334 E HN 0.621 nan 8.360 nan 0.000 0.450 335 Q N 0.233 120.028 119.800 -0.009 0.000 2.002 335 Q HA -0.222 4.119 4.340 0.002 0.000 0.204 335 Q C 2.118 178.106 176.000 -0.021 0.000 0.988 335 Q CA 1.902 57.689 55.803 -0.027 0.000 0.843 335 Q CB -0.245 28.476 28.738 -0.028 0.000 0.908 335 Q HN 0.499 nan 8.270 nan 0.000 0.420 336 E N -0.623 119.573 120.200 -0.006 0.000 2.347 336 E HA -0.056 4.295 4.350 0.002 0.000 0.196 336 E C 1.601 178.214 176.600 0.022 0.000 1.008 336 E CA 0.801 57.199 56.400 -0.003 0.000 0.852 336 E CB 0.044 29.745 29.700 0.002 0.000 0.783 336 E HN 0.230 nan 8.360 nan 0.000 0.505 337 A N 1.489 124.338 122.820 0.048 0.000 1.898 337 A HA -0.113 4.208 4.320 0.002 0.000 0.214 337 A C 2.113 179.778 177.584 0.136 0.000 1.183 337 A CA 1.002 53.096 52.037 0.094 0.000 0.622 337 A CB -0.301 18.762 19.000 0.106 0.000 0.824 337 A HN 0.255 nan 8.150 nan 0.000 0.444 338 Q N -0.559 119.313 119.800 0.120 0.000 2.364 338 Q HA -0.110 4.231 4.340 0.002 0.000 0.207 338 Q C 1.633 177.730 176.000 0.162 0.000 0.970 338 Q CA 1.325 57.240 55.803 0.186 0.000 0.888 338 Q CB -0.117 28.599 28.738 -0.036 0.000 0.951 338 Q HN 0.478 nan 8.270 nan 0.000 0.469 339 K N 0.605 120.993 120.400 -0.019 0.000 2.366 339 K HA -0.021 4.300 4.320 0.002 0.000 0.198 339 K C 1.364 177.850 176.600 -0.190 0.000 1.044 339 K CA 0.686 56.790 56.287 -0.304 0.000 0.973 339 K CB 0.276 32.630 32.500 -0.245 0.000 0.767 339 K HN -0.022 nan 8.250 nan 0.000 0.475 340 K N -0.066 120.364 120.400 0.050 0.000 2.459 340 K HA 0.139 4.460 4.320 0.002 0.000 0.193 340 K C -0.255 176.504 176.600 0.265 0.000 1.030 340 K CA 0.308 56.690 56.287 0.159 0.000 1.026 340 K CB 0.330 32.929 32.500 0.165 0.000 0.809 340 K HN 0.073 nan 8.250 nan 0.000 0.504 341 I N 0.778 121.526 120.570 0.296 0.000 2.354 341 I HA 0.200 4.371 4.170 0.002 0.000 0.292 341 I C -0.654 175.703 176.117 0.399 0.000 0.989 341 I CA -0.809 60.726 61.300 0.392 0.000 1.188 341 I CB 0.905 39.138 38.000 0.388 0.000 1.342 341 I HN -0.042 nan 8.210 nan 0.000 0.457 345 D N 3.837 124.302 120.400 0.109 0.000 2.541 345 D HA 0.207 4.848 4.640 0.002 0.000 0.276 345 D C 0.805 177.102 176.300 -0.004 0.000 1.190 345 D CA -0.242 53.816 54.000 0.096 0.000 1.095 345 D CB 0.452 41.303 40.800 0.085 0.000 1.173 345 D HN 0.564 nan 8.370 nan 0.000 0.604 346 K N -1.292 119.022 120.400 -0.142 0.000 2.555 346 K HA -0.054 4.267 4.320 0.002 0.000 0.193 346 K C 0.580 176.874 176.600 -0.510 0.000 1.032 346 K CA 0.924 57.024 56.287 -0.311 0.000 1.004 346 K CB -0.452 31.786 32.500 -0.436 0.000 0.804 346 K HN 0.404 nan 8.250 nan 0.000 0.496 347 Y N 0.044 120.303 120.300 -0.070 0.000 2.430 347 Y HA 0.290 4.841 4.550 0.002 0.000 0.248 347 Y C 1.051 176.822 175.900 -0.215 0.000 1.108 347 Y CA -0.038 58.005 58.100 -0.095 0.000 1.264 347 Y CB 1.668 40.083 38.460 -0.075 0.000 1.172 347 Y HN 0.334 nan 8.280 nan 0.000 0.520 348 G N 0.563 109.128 108.800 -0.391 0.000 2.362 348 G HA2 -0.121 3.840 3.960 0.002 0.000 0.517 348 G HA3 -0.121 3.840 3.960 0.002 0.000 0.517 348 G C -1.630 172.622 174.900 -1.080 0.000 1.256 348 G CA -1.080 43.389 45.100 -1.051 0.000 1.027 348 G HN -0.014 nan 8.290 nan 0.000 0.491 349 L N 0.702 121.438 121.223 -0.813 0.000 2.490 349 L HA 0.447 4.789 4.340 0.002 0.000 0.274 349 L C 0.977 177.865 176.870 0.030 0.000 1.201 349 L CA -0.110 54.661 54.840 -0.115 0.000 0.869 349 L CB 0.318 42.494 42.059 0.196 0.000 1.123 349 L HN 0.450 nan 8.230 nan 0.000 0.484 350 L N 7.108 128.415 121.223 0.140 0.000 2.385 350 L HA 0.273 4.614 4.340 0.002 0.000 0.285 350 L C -0.147 176.798 176.870 0.125 0.000 1.125 350 L CA -0.448 54.450 54.840 0.096 0.000 0.890 350 L CB -0.122 41.983 42.059 0.077 0.000 1.251 350 L HN 0.486 nan 8.230 nan 0.000 0.445 351 V N 0.624 120.604 119.914 0.109 0.000 3.019 351 V HA 0.506 4.627 4.120 0.002 0.000 0.317 351 V C 0.063 176.188 176.094 0.052 0.000 1.094 351 V CA -1.437 60.944 62.300 0.135 0.000 1.000 351 V CB 1.969 33.906 31.823 0.189 0.000 1.060 351 V HN 0.522 nan 8.190 nan 0.000 0.443 352 K N 1.302 121.731 120.400 0.047 0.000 2.451 352 K HA 0.470 4.791 4.320 0.002 0.000 0.280 352 K C 1.183 177.792 176.600 0.015 0.000 1.020 352 K CA 1.324 57.619 56.287 0.014 0.000 1.008 352 K CB 0.437 32.947 32.500 0.017 0.000 0.917 352 K HN 1.546 nan 8.250 nan 0.000 0.478 353 G N 2.519 111.315 108.800 -0.006 0.000 2.162 353 G HA2 -0.373 3.588 3.960 0.002 0.000 0.260 353 G HA3 -0.373 3.588 3.960 0.002 0.000 0.260 353 G C 0.113 175.006 174.900 -0.011 0.000 0.976 353 G CA 0.685 45.780 45.100 -0.009 0.000 0.655 353 G HN 0.732 nan 8.290 nan 0.000 0.533 354 R N -0.463 120.032 120.500 -0.009 0.000 2.861 354 R HA 0.473 4.814 4.340 0.002 0.000 0.268 354 R C 1.484 177.758 176.300 -0.043 0.000 1.027 354 R CA 0.644 56.735 56.100 -0.016 0.000 1.163 354 R CB 0.407 30.700 30.300 -0.012 0.000 1.060 354 R HN 0.027 nan 8.270 nan 0.000 0.483 355 K N 1.656 122.026 120.400 -0.050 0.000 2.062 355 K HA 0.055 4.376 4.320 0.002 0.000 0.205 355 K C 0.293 176.813 176.600 -0.133 0.000 1.051 355 K CA 1.541 57.784 56.287 -0.075 0.000 0.941 355 K CB -0.375 32.089 32.500 -0.061 0.000 0.719 355 K HN 0.707 nan 8.250 nan 0.000 0.440 356 A N 1.637 124.348 122.820 -0.182 0.000 2.488 356 A HA 0.175 4.496 4.320 0.002 0.000 0.249 356 A C -0.272 177.176 177.584 -0.226 0.000 1.083 356 A CA -0.294 51.535 52.037 -0.346 0.000 0.768 356 A CB 0.055 18.762 19.000 -0.490 0.000 1.017 356 A HN 0.119 nan 8.150 nan 0.000 0.496 357 K N 0.998 121.259 120.400 -0.231 0.000 2.494 357 K HA 0.221 4.542 4.320 0.002 0.000 0.273 357 K C -0.265 176.279 176.600 -0.092 0.000 0.970 357 K CA 0.512 56.717 56.287 -0.137 0.000 0.963 357 K CB 0.134 32.561 32.500 -0.122 0.000 0.913 357 K HN 0.528 nan 8.250 nan 0.000 0.502 358 I N 3.422 123.952 120.570 -0.067 0.000 2.447 358 I HA 0.098 4.269 4.170 0.002 0.000 0.287 358 I C -0.315 175.773 176.117 -0.049 0.000 1.023 358 I CA -1.072 60.200 61.300 -0.046 0.000 1.083 358 I CB 1.560 39.530 38.000 -0.050 0.000 1.245 358 I HN 0.734 nan 8.210 nan 0.000 0.434 359 D N 3.807 124.188 120.400 -0.032 0.000 2.451 359 D HA 0.163 4.804 4.640 0.002 0.000 0.259 359 D C 1.188 177.437 176.300 -0.084 0.000 1.201 359 D CA -0.384 53.594 54.000 -0.037 0.000 1.028 359 D CB 0.688 41.498 40.800 0.016 0.000 1.095 359 D HN 0.442 nan 8.370 nan 0.000 0.539 360 S N -0.807 114.799 115.700 -0.158 0.000 2.374 360 S HA -0.296 4.175 4.470 0.002 0.000 0.227 360 S C 1.986 176.370 174.600 -0.360 0.000 1.037 360 S CA 1.050 59.067 58.200 -0.305 0.000 1.024 360 S CB -1.194 61.731 63.200 -0.459 0.000 0.861 360 S HN 0.598 nan 8.310 nan 0.000 0.456 361 Y N 2.215 122.402 120.300 -0.188 0.000 2.242 361 Y HA 0.003 4.554 4.550 0.001 0.000 0.291 361 Y C 2.909 178.774 175.900 -0.059 0.000 1.137 361 Y CA 1.200 59.193 58.100 -0.179 0.000 1.181 361 Y CB -0.589 37.621 38.460 -0.416 0.000 0.989 361 Y HN 0.325 nan 8.280 nan 0.000 0.527 362 Q N -0.095 119.751 119.800 0.075 0.000 2.378 362 Q HA -0.149 4.192 4.340 0.002 0.000 0.205 362 Q C 2.139 178.134 176.000 -0.010 0.000 0.954 362 Q CA 0.677 56.543 55.803 0.104 0.000 0.901 362 Q CB -0.048 28.721 28.738 0.050 0.000 0.981 362 Q HN 0.410 nan 8.270 nan 0.000 0.483 363 E N 1.515 121.652 120.200 -0.104 0.000 2.086 363 E HA -0.213 4.138 4.350 0.002 0.000 0.205 363 E C -0.892 175.548 176.600 -0.267 0.000 1.027 363 E CA 1.786 58.085 56.400 -0.168 0.000 0.830 363 E CB -0.890 28.707 29.700 -0.172 0.000 0.751 363 E HN 0.264 nan 8.360 nan 0.000 0.456 364 P HA -0.081 nan 4.420 nan 0.000 0.225 364 P C 0.582 177.424 177.300 -0.763 0.000 1.148 364 P CA 1.124 63.848 63.100 -0.628 0.000 0.779 364 P CB -0.297 30.893 31.700 -0.851 0.000 0.780 365 F N -2.333 117.504 119.950 -0.189 0.000 2.678 365 F HA 0.179 4.707 4.527 0.002 0.000 0.305 365 F C 0.659 175.994 175.800 -0.774 0.000 1.090 365 F CA -0.101 57.690 58.000 -0.347 0.000 1.272 365 F CB -0.221 38.686 39.000 -0.155 0.000 1.060 365 F HN -0.353 nan 8.300 nan 0.000 0.576 366 T N 1.748 116.008 114.554 -0.490 0.000 2.733 366 T HA 0.282 4.633 4.350 0.002 0.000 0.294 366 T C -0.220 174.172 174.700 -0.513 0.000 0.956 366 T CA -0.300 61.541 62.100 -0.432 0.000 0.987 366 T CB 0.376 69.138 68.868 -0.177 0.000 0.920 366 T HN 0.064 nan 8.240 nan 0.000 0.470 367 H N 0.736 119.647 119.070 -0.265 0.000 2.713 367 H HA 0.472 5.029 4.556 0.002 0.000 0.340 367 H C 0.245 175.552 175.328 -0.035 0.000 1.271 367 H CA -1.275 54.608 56.048 -0.275 0.000 1.306 367 H CB 0.714 30.064 29.762 -0.687 0.000 1.839 367 H HN 0.386 nan 8.280 nan 0.000 0.627 368 S N 0.451 116.256 115.700 0.175 0.000 2.510 368 S HA 0.298 4.769 4.470 0.002 0.000 0.279 368 S C 0.339 175.108 174.600 0.281 0.000 1.284 368 S CA -0.561 57.741 58.200 0.169 0.000 1.059 368 S CB 0.002 63.276 63.200 0.123 0.000 0.901 368 S HN 0.724 nan 8.310 nan 0.000 0.491 369 A N 6.308 129.263 122.820 0.225 0.000 2.603 369 A HA 0.247 4.568 4.320 0.002 0.000 0.235 369 A C -1.799 175.908 177.584 0.204 0.000 1.035 369 A CA -0.517 51.658 52.037 0.231 0.000 0.755 369 A CB -0.614 18.468 19.000 0.137 0.000 0.954 369 A HN 0.541 nan 8.150 nan 0.000 0.511 370 P HA 0.288 nan 4.420 nan 0.000 0.289 370 P C 0.532 177.863 177.300 0.051 0.000 1.299 370 P CA -0.435 62.716 63.100 0.086 0.000 0.766 370 P CB 0.361 32.038 31.700 -0.038 0.000 1.226 371 E N -0.335 119.880 120.200 0.025 0.000 2.026 371 E HA -0.142 4.209 4.350 0.002 0.000 0.206 371 E C 0.503 177.112 176.600 0.015 0.000 1.028 371 E CA 1.800 58.211 56.400 0.018 0.000 0.845 371 E CB -1.176 28.526 29.700 0.003 0.000 0.772 371 E HN 0.520 nan 8.360 nan 0.000 0.462 372 S N 0.145 115.846 115.700 0.002 0.000 2.454 372 S HA 0.541 5.012 4.470 0.002 0.000 0.306 372 S C -0.016 174.589 174.600 0.009 0.000 1.100 372 S CA -0.905 57.299 58.200 0.006 0.000 1.087 372 S CB 1.013 64.211 63.200 -0.004 0.000 1.019 372 S HN 0.136 nan 8.310 nan 0.000 0.480 373 I N 4.380 124.968 120.570 0.030 0.000 2.416 373 I HA 0.267 4.438 4.170 0.002 0.000 0.288 373 I C -1.813 174.342 176.117 0.063 0.000 1.051 373 I CA -2.041 59.289 61.300 0.050 0.000 1.375 373 I CB 0.865 38.902 38.000 0.062 0.000 1.407 373 I HN 0.498 nan 8.210 nan 0.000 0.516 374 P HA 0.081 nan 4.420 nan 0.000 0.276 374 P C -0.335 177.097 177.300 0.220 0.000 1.230 374 P CA -0.041 63.132 63.100 0.122 0.000 0.776 374 P CB 1.510 33.278 31.700 0.112 0.000 0.888 375 D N 1.583 122.084 120.400 0.168 0.000 2.201 375 D HA -0.046 4.595 4.640 0.002 0.000 0.209 375 D C 0.586 177.065 176.300 0.299 0.000 0.961 375 D CA 1.001 55.118 54.000 0.195 0.000 0.861 375 D CB 0.299 41.168 40.800 0.115 0.000 0.997 375 D HN 0.493 nan 8.370 nan 0.000 0.486 376 T N -3.453 111.218 114.554 0.196 0.000 2.950 376 T HA 0.211 4.562 4.350 0.002 0.000 0.288 376 T C 0.726 175.356 174.700 -0.116 0.000 1.035 376 T CA -0.829 61.354 62.100 0.137 0.000 1.028 376 T CB 1.008 69.916 68.868 0.067 0.000 1.109 376 T HN -0.029 nan 8.240 nan 0.000 0.514 377 F N 0.661 120.330 119.950 -0.469 0.000 2.216 377 F HA 0.041 4.569 4.527 0.002 0.000 0.300 377 F C 2.398 177.982 175.800 -0.359 0.000 1.085 377 F CA 1.733 59.278 58.000 -0.759 0.000 1.326 377 F CB -0.255 38.439 39.000 -0.509 0.000 1.027 377 F HN 0.912 nan 8.300 nan 0.000 0.497 378 E N -0.142 119.951 120.200 -0.178 0.000 2.110 378 E HA -0.230 4.121 4.350 0.002 0.000 0.193 378 E C 1.727 178.190 176.600 -0.228 0.000 0.988 378 E CA 1.591 57.881 56.400 -0.183 0.000 0.804 378 E CB -0.170 29.491 29.700 -0.066 0.000 0.745 378 E HN 0.366 nan 8.360 nan 0.000 0.458 379 D N 0.350 120.644 120.400 -0.176 0.000 2.097 379 D HA -0.149 4.492 4.640 0.002 0.000 0.195 379 D C 1.885 178.063 176.300 -0.205 0.000 0.989 379 D CA 1.412 55.333 54.000 -0.133 0.000 0.827 379 D CB -0.387 40.389 40.800 -0.040 0.000 0.966 379 D HN 0.306 nan 8.370 nan 0.000 0.456 380 A N 0.828 123.468 122.820 -0.300 0.000 1.883 380 A HA -0.171 4.150 4.320 0.002 0.000 0.217 380 A C 2.586 179.904 177.584 -0.443 0.000 1.186 380 A CA 1.528 53.353 52.037 -0.353 0.000 0.624 380 A CB -0.857 17.867 19.000 -0.460 0.000 0.822 380 A HN 0.153 nan 8.150 nan 0.000 0.444 381 V N 0.978 120.546 119.914 -0.576 0.000 2.343 381 V HA -0.268 3.853 4.120 0.002 0.000 0.247 381 V C 2.283 178.202 176.094 -0.291 0.000 1.051 381 V CA 2.158 64.179 62.300 -0.465 0.000 1.036 381 V CB -0.916 30.627 31.823 -0.466 0.000 0.654 381 V HN 0.570 nan 8.190 nan 0.000 0.451 382 N N -0.218 118.337 118.700 -0.241 0.000 2.270 382 N HA 0.003 4.744 4.740 0.002 0.000 0.181 382 N C 1.768 177.184 175.510 -0.156 0.000 1.016 382 N CA 1.350 54.299 53.050 -0.168 0.000 0.870 382 N CB -0.048 38.361 38.487 -0.131 0.000 0.979 382 N HN 0.444 nan 8.380 nan 0.000 0.431 383 I N 0.148 120.611 120.570 -0.179 0.000 2.235 383 I HA -0.160 4.011 4.170 0.002 0.000 0.241 383 I C 1.696 177.685 176.117 -0.214 0.000 1.085 383 I CA 0.529 61.728 61.300 -0.169 0.000 1.378 383 I CB -0.007 37.897 38.000 -0.161 0.000 1.076 383 I HN -0.015 nan 8.210 nan 0.000 0.415 384 L N 0.605 121.649 121.223 -0.299 0.000 2.109 384 L HA -0.064 4.277 4.340 0.002 0.000 0.207 384 L C 0.848 177.585 176.870 -0.222 0.000 1.086 384 L CA 1.166 55.791 54.840 -0.358 0.000 0.760 384 L CB -0.921 40.828 42.059 -0.517 0.000 0.910 384 L HN 0.200 nan 8.230 nan 0.000 0.437 385 K N -0.712 119.569 120.400 -0.199 0.000 3.372 385 K HA -0.127 4.194 4.320 0.002 0.000 0.272 385 K C -2.270 174.263 176.600 -0.112 0.000 1.037 385 K CA 0.123 56.326 56.287 -0.141 0.000 0.777 385 K CB -1.165 31.275 32.500 -0.100 0.000 1.347 385 K HN 0.251 nan 8.250 nan 0.000 0.460 386 P HA -0.004 nan 4.420 nan 0.000 0.272 386 P C 0.383 177.637 177.300 -0.076 0.000 1.230 386 P CA 0.026 63.075 63.100 -0.085 0.000 0.788 386 P CB 1.345 32.982 31.700 -0.105 0.000 0.949 387 S N -0.707 114.963 115.700 -0.050 0.000 2.492 387 S HA 0.121 4.592 4.470 0.002 0.000 0.218 387 S C 0.651 175.190 174.600 -0.103 0.000 1.016 387 S CA 0.292 58.462 58.200 -0.050 0.000 0.916 387 S CB -0.256 62.947 63.200 0.005 0.000 0.791 387 S HN 0.508 nan 8.310 nan 0.000 0.513 388 T N 1.710 116.184 114.554 -0.134 0.000 2.909 388 T HA 0.708 5.059 4.350 0.002 0.000 0.299 388 T C -1.666 172.917 174.700 -0.195 0.000 1.073 388 T CA -0.383 61.592 62.100 -0.208 0.000 0.999 388 T CB 1.980 70.668 68.868 -0.300 0.000 1.098 388 T HN 0.151 nan 8.240 nan 0.000 0.477 389 I N 2.438 122.886 120.570 -0.204 0.000 2.499 389 I HA 0.557 4.728 4.170 0.002 0.000 0.288 389 I C -1.418 174.685 176.117 -0.023 0.000 1.048 389 I CA -0.582 60.652 61.300 -0.110 0.000 1.062 389 I CB 1.436 39.305 38.000 -0.218 0.000 1.238 389 I HN 0.576 nan 8.210 nan 0.000 0.426 390 I N 6.621 127.207 120.570 0.028 0.000 2.411 390 I HA 0.451 4.622 4.170 0.002 0.000 0.284 390 I C 0.442 176.728 176.117 0.280 0.000 1.012 390 I CA -0.546 60.815 61.300 0.101 0.000 1.119 390 I CB 1.783 39.623 38.000 -0.267 0.000 1.261 390 I HN 0.660 nan 8.210 nan 0.000 0.448 391 G N 4.829 113.777 108.800 0.246 0.000 2.351 391 G HA2 0.435 4.397 3.960 0.002 0.000 0.287 391 G HA3 0.435 4.397 3.960 0.002 0.000 0.287 391 G C -0.073 174.806 174.900 -0.034 0.000 1.159 391 G CA -0.052 44.944 45.100 -0.173 0.000 0.929 391 G HN 0.451 nan 8.290 nan 0.000 0.435 392 V N 2.431 122.349 119.914 0.007 0.000 2.947 392 V HA 0.283 4.404 4.120 0.002 0.000 0.381 392 V C 1.177 177.275 176.094 0.007 0.000 1.376 392 V CA 0.421 62.752 62.300 0.052 0.000 1.292 392 V CB 0.347 32.272 31.823 0.171 0.000 1.295 392 V HN 0.881 nan 8.190 nan 0.000 0.617 393 A N -0.138 122.645 122.820 -0.061 0.000 2.063 393 A HA 0.525 4.846 4.320 0.002 0.000 0.211 393 A C 1.884 179.433 177.584 -0.058 0.000 1.177 393 A CA 0.877 52.879 52.037 -0.058 0.000 0.759 393 A CB -0.092 18.849 19.000 -0.098 0.000 0.857 393 A HN 1.563 nan 8.150 nan 0.000 0.468 394 G N -1.308 107.449 108.800 -0.073 0.000 2.246 394 G HA2 0.017 3.978 3.960 0.002 0.000 0.273 394 G HA3 0.017 3.978 3.960 0.002 0.000 0.273 394 G C 0.677 175.541 174.900 -0.059 0.000 1.055 394 G CA 0.624 45.689 45.100 -0.059 0.000 0.851 394 G HN 1.530 nan 8.290 nan 0.000 0.500 395 A N -1.042 121.732 122.820 -0.077 0.000 2.469 395 A HA 0.762 5.083 4.320 0.002 0.000 0.245 395 A C 1.821 179.368 177.584 -0.060 0.000 1.221 395 A CA 1.409 53.407 52.037 -0.065 0.000 0.946 395 A CB 0.270 19.229 19.000 -0.068 0.000 1.049 395 A HN 2.599 nan 8.150 nan 0.000 0.529 396 G N -0.149 108.609 108.800 -0.069 0.000 2.526 396 G HA2 -0.102 3.860 3.960 0.002 0.000 0.250 396 G HA3 -0.102 3.860 3.960 0.002 0.000 0.250 396 G C -0.485 174.374 174.900 -0.068 0.000 1.289 396 G CA -0.765 44.306 45.100 -0.048 0.000 0.947 396 G HN 0.255 nan 8.290 nan 0.000 0.517 397 R N 1.113 121.595 120.500 -0.029 0.000 4.828 397 R HA 0.071 4.412 4.340 0.002 0.000 0.167 397 R C 1.704 177.998 176.300 -0.010 0.000 2.071 397 R CA -0.078 56.014 56.100 -0.013 0.000 1.630 397 R CB -0.988 29.324 30.300 0.020 0.000 1.359 397 R HN 0.444 nan 8.270 nan 0.000 0.834 398 L N -0.251 120.920 121.223 -0.086 0.000 2.376 398 L HA 0.029 4.370 4.340 0.002 0.000 0.219 398 L C 0.943 177.904 176.870 0.152 0.000 1.133 398 L CA 1.021 55.832 54.840 -0.048 0.000 0.816 398 L CB -0.276 41.672 42.059 -0.185 0.000 0.933 398 L HN 0.274 nan 8.230 nan 0.000 0.449 399 F N 1.820 121.754 119.950 -0.028 0.000 2.541 399 F HA 0.075 4.603 4.527 0.002 0.000 0.351 399 F C 1.319 177.128 175.800 0.015 0.000 1.209 399 F CA -0.923 57.087 58.000 0.017 0.000 1.277 399 F CB 0.435 39.455 39.000 0.033 0.000 1.632 399 F HN 0.042 nan 8.300 nan 0.000 0.619 400 T N -0.654 114.018 114.554 0.198 0.000 2.766 400 T HA 0.121 4.473 4.350 0.002 0.000 0.295 400 T C -1.706 173.026 174.700 0.054 0.000 1.024 400 T CA -1.599 60.560 62.100 0.097 0.000 1.018 400 T CB 1.372 70.283 68.868 0.073 0.000 1.002 400 T HN 0.112 nan 8.240 nan 0.000 0.532 401 P HA -0.072 nan 4.420 nan 0.000 0.216 401 P C 1.158 178.448 177.300 -0.017 0.000 1.150 401 P CA 1.029 64.123 63.100 -0.009 0.000 0.843 401 P CB 0.015 31.708 31.700 -0.012 0.000 0.787 402 D N -1.175 119.221 120.400 -0.007 0.000 2.224 402 D HA -0.059 4.582 4.640 0.002 0.000 0.205 402 D C 1.856 178.135 176.300 -0.034 0.000 0.965 402 D CA 0.910 54.898 54.000 -0.020 0.000 0.852 402 D CB 0.012 40.805 40.800 -0.011 0.000 0.947 402 D HN 0.042 nan 8.370 nan 0.000 0.494 403 V N 1.169 121.072 119.914 -0.017 0.000 2.407 403 V HA -0.155 3.966 4.120 0.002 0.000 0.245 403 V C 2.462 178.496 176.094 -0.100 0.000 1.041 403 V CA 0.872 63.145 62.300 -0.045 0.000 1.040 403 V CB -0.211 31.638 31.823 0.043 0.000 0.671 403 V HN 0.121 nan 8.190 nan 0.000 0.455 404 I N -0.404 120.118 120.570 -0.081 0.000 2.252 404 I HA -0.177 3.994 4.170 0.002 0.000 0.245 404 I C 2.718 178.779 176.117 -0.094 0.000 1.102 404 I CA 1.470 62.707 61.300 -0.105 0.000 1.385 404 I CB -0.429 37.519 38.000 -0.086 0.000 1.064 404 I HN 0.112 nan 8.210 nan 0.000 0.414 405 R N 0.992 121.448 120.500 -0.073 0.000 2.148 405 R HA 0.010 4.351 4.340 0.002 0.000 0.227 405 R C 1.237 177.495 176.300 -0.070 0.000 1.103 405 R CA 0.666 56.727 56.100 -0.064 0.000 0.983 405 R CB -0.167 30.103 30.300 -0.050 0.000 0.874 405 R HN 0.352 nan 8.270 nan 0.000 0.451 409 S N 0.209 115.876 115.700 -0.054 0.000 2.446 409 S HA 0.159 4.630 4.470 0.002 0.000 0.225 409 S C 1.725 176.297 174.600 -0.047 0.000 1.016 409 S CA 1.212 59.384 58.200 -0.046 0.000 0.943 409 S CB -0.469 62.703 63.200 -0.047 0.000 0.786 409 S HN 0.449 nan 8.310 nan 0.000 0.508 410 I N 1.574 122.109 120.570 -0.059 0.000 2.400 410 I HA 0.088 4.259 4.170 0.002 0.000 0.248 410 I C 0.419 176.509 176.117 -0.046 0.000 1.109 410 I CA 0.426 61.690 61.300 -0.058 0.000 1.425 410 I CB -0.121 37.831 38.000 -0.079 0.000 1.094 410 I HN 0.275 nan 8.210 nan 0.000 0.425 411 N N 0.731 119.403 118.700 -0.046 0.000 2.370 411 N HA 0.087 4.828 4.740 0.002 0.000 0.303 411 N C 0.505 176.003 175.510 -0.021 0.000 1.103 411 N CA -0.203 52.828 53.050 -0.032 0.000 0.848 411 N CB 2.336 40.800 38.487 -0.038 0.000 1.235 411 N HN -0.021 nan 8.380 nan 0.000 0.496 412 E N 1.181 121.376 120.200 -0.008 0.000 2.072 412 E HA -0.042 4.309 4.350 0.002 0.000 0.190 412 E C -0.215 176.389 176.600 0.008 0.000 0.982 412 E CA 1.470 57.870 56.400 0.001 0.000 0.803 412 E CB 0.364 30.070 29.700 0.009 0.000 0.755 412 E HN 0.264 nan 8.360 nan 0.000 0.453 413 R N 1.343 121.849 120.500 0.010 0.000 2.651 413 R HA 0.323 4.665 4.340 0.002 0.000 0.282 413 R C -2.524 173.778 176.300 0.004 0.000 1.565 413 R CA -2.472 53.640 56.100 0.021 0.000 1.661 413 R CB 0.699 31.021 30.300 0.036 0.000 1.189 413 R HN 0.228 nan 8.270 nan 0.000 0.621 414 P HA 0.065 nan 4.420 nan 0.000 0.271 414 P C -0.044 177.242 177.300 -0.023 0.000 1.216 414 P CA -0.117 62.960 63.100 -0.039 0.000 0.771 414 P CB 1.220 32.883 31.700 -0.061 0.000 0.864 415 V N 5.605 125.485 119.914 -0.057 0.000 2.383 415 V HA 0.327 4.448 4.120 0.002 0.000 0.275 415 V C 0.587 176.647 176.094 -0.056 0.000 1.036 415 V CA -0.226 62.041 62.300 -0.055 0.000 0.889 415 V CB 0.641 32.353 31.823 -0.185 0.000 0.985 415 V HN 0.390 nan 8.190 nan 0.000 0.459 416 I N 5.740 126.381 120.570 0.117 0.000 2.468 416 I HA 0.437 4.608 4.170 0.002 0.000 0.285 416 I C -1.215 175.176 176.117 0.457 0.000 1.039 416 I CA -0.125 61.292 61.300 0.197 0.000 1.074 416 I CB 1.749 39.850 38.000 0.169 0.000 1.228 416 I HN 0.334 nan 8.210 nan 0.000 0.436 417 F N 4.975 124.954 119.950 0.048 0.000 2.375 417 F HA 0.599 5.126 4.527 0.001 0.000 0.361 417 F C 0.505 176.368 175.800 0.105 0.000 1.117 417 F CA -1.524 56.450 58.000 -0.042 0.000 1.037 417 F CB 1.807 40.796 39.000 -0.019 0.000 1.192 417 F HN 0.416 nan 8.300 nan 0.000 0.452 418 A N 5.779 128.681 122.820 0.136 0.000 2.582 418 A HA 0.550 4.871 4.320 0.002 0.000 0.336 418 A C 0.431 178.038 177.584 0.037 0.000 1.445 418 A CA -0.288 51.823 52.037 0.123 0.000 0.997 418 A CB -0.284 18.875 19.000 0.264 0.000 1.148 418 A HN 0.843 nan 8.150 nan 0.000 0.514 419 L N 1.175 122.418 121.223 0.033 0.000 2.607 419 L HA 0.092 4.433 4.340 0.002 0.000 0.228 419 L C 0.785 177.657 176.870 0.003 0.000 1.123 419 L CA 0.011 54.866 54.840 0.024 0.000 0.890 419 L CB -0.084 42.021 42.059 0.076 0.000 1.103 419 L HN 0.504 nan 8.230 nan 0.000 0.468 420 S N 1.070 116.756 115.700 -0.024 0.000 2.562 420 S HA 0.182 4.653 4.470 0.002 0.000 0.281 420 S C 0.100 174.678 174.600 -0.037 0.000 1.333 420 S CA -0.176 58.002 58.200 -0.037 0.000 1.052 420 S CB 0.422 63.581 63.200 -0.067 0.000 0.884 420 S HN 0.262 nan 8.310 nan 0.000 0.506 421 N N 2.350 121.019 118.700 -0.053 0.000 2.240 421 N HA 0.513 5.254 4.740 0.002 0.000 0.302 421 N C -2.684 172.780 175.510 -0.077 0.000 1.106 421 N CA -1.515 51.488 53.050 -0.079 0.000 0.778 421 N CB 1.822 40.240 38.487 -0.116 0.000 1.431 421 N HN 0.264 nan 8.380 nan 0.000 0.479 422 P HA 0.157 nan 4.420 nan 0.000 0.302 422 P C 0.600 177.856 177.300 -0.073 0.000 1.301 422 P CA 0.045 63.087 63.100 -0.096 0.000 0.745 422 P CB 0.285 31.931 31.700 -0.090 0.000 1.331 423 T N -0.491 114.010 114.554 -0.089 0.000 2.803 423 T HA -0.162 4.189 4.350 0.002 0.000 0.269 423 T C 1.869 176.582 174.700 0.022 0.000 1.052 423 T CA 2.121 64.181 62.100 -0.066 0.000 1.136 423 T CB -1.020 67.771 68.868 -0.127 0.000 0.864 423 T HN 0.475 nan 8.240 nan 0.000 0.467 424 A N 1.221 124.044 122.820 0.005 0.000 2.015 424 A HA -0.076 4.245 4.320 0.002 0.000 0.219 424 A C 2.237 179.828 177.584 0.012 0.000 1.163 424 A CA 0.928 52.977 52.037 0.019 0.000 0.646 424 A CB -0.247 18.757 19.000 0.006 0.000 0.806 424 A HN 0.322 nan 8.150 nan 0.000 0.448 425 Q N -0.243 119.553 119.800 -0.007 0.000 2.403 425 Q HA 0.318 4.659 4.340 0.002 0.000 0.203 425 Q C 0.772 176.757 176.000 -0.026 0.000 0.932 425 Q CA 0.576 56.365 55.803 -0.023 0.000 0.945 425 Q CB -0.705 28.011 28.738 -0.037 0.000 1.045 425 Q HN 0.581 nan 8.270 nan 0.000 0.511 426 A N 1.148 123.978 122.820 0.016 0.000 2.498 426 A HA 0.053 4.374 4.320 0.002 0.000 0.239 426 A C 0.853 178.435 177.584 -0.003 0.000 1.068 426 A CA -0.123 51.941 52.037 0.045 0.000 0.766 426 A CB 0.409 19.526 19.000 0.195 0.000 1.003 426 A HN 0.056 nan 8.150 nan 0.000 0.497 427 E N -0.049 120.085 120.200 -0.110 0.000 2.153 427 E HA -0.030 4.321 4.350 0.002 0.000 0.194 427 E C 0.725 177.313 176.600 -0.019 0.000 0.988 427 E CA 1.730 57.972 56.400 -0.262 0.000 0.811 427 E CB -0.315 28.839 29.700 -0.909 0.000 0.746 427 E HN 0.939 nan 8.360 nan 0.000 0.466 428 C N -3.259 116.106 119.300 0.108 0.000 3.249 428 C HA 0.687 5.148 4.460 0.002 0.000 0.350 428 C C -0.165 174.852 174.990 0.045 0.000 1.431 428 C CA -0.502 58.580 59.018 0.106 0.000 1.209 428 C CB 1.070 28.913 27.740 0.171 0.000 1.546 428 C HN 0.261 nan 8.230 nan 0.000 0.450 429 T N -1.197 113.221 114.554 -0.227 0.000 2.938 429 T HA 0.723 5.074 4.350 0.002 0.000 0.285 429 T C 1.073 175.172 174.700 -1.002 0.000 1.028 429 T CA 0.171 61.808 62.100 -0.771 0.000 1.005 429 T CB 1.411 69.862 68.868 -0.694 0.000 1.157 429 T HN 2.157 nan 8.240 nan 0.000 0.550 430 A N 0.211 122.237 122.820 -1.323 0.000 1.898 430 A HA -0.012 4.309 4.320 0.002 0.000 0.216 430 A C 2.255 179.445 177.584 -0.657 0.000 1.181 430 A CA 1.058 52.393 52.037 -1.170 0.000 0.620 430 A CB -0.903 17.844 19.000 -0.421 0.000 0.819 430 A HN 0.883 nan 8.150 nan 0.000 0.442 431 E N 0.121 120.065 120.200 -0.425 0.000 2.077 431 E HA -0.204 4.147 4.350 0.002 0.000 0.193 431 E C 1.923 178.379 176.600 -0.241 0.000 0.989 431 E CA 1.514 57.786 56.400 -0.214 0.000 0.800 431 E CB -0.273 29.344 29.700 -0.138 0.000 0.746 431 E HN 0.782 nan 8.360 nan 0.000 0.452 432 E N 0.641 120.657 120.200 -0.307 0.000 2.047 432 E HA -0.124 4.227 4.350 0.002 0.000 0.191 432 E C 2.063 178.486 176.600 -0.295 0.000 0.987 432 E CA 0.987 57.245 56.400 -0.236 0.000 0.799 432 E CB -0.105 29.482 29.700 -0.189 0.000 0.752 432 E HN 0.193 nan 8.360 nan 0.000 0.449 433 A N 0.654 123.171 122.820 -0.504 0.000 1.845 433 A HA -0.200 4.121 4.320 0.002 0.000 0.215 433 A C 1.948 179.209 177.584 -0.539 0.000 1.195 433 A CA 1.417 53.100 52.037 -0.590 0.000 0.616 433 A CB -1.020 17.336 19.000 -1.074 0.000 0.832 433 A HN 0.316 nan 8.150 nan 0.000 0.443 434 Y N 0.412 120.453 120.300 -0.431 0.000 2.293 434 Y HA -0.143 4.408 4.550 0.002 0.000 0.291 434 Y C 2.949 178.643 175.900 -0.342 0.000 1.137 434 Y CA 1.421 59.239 58.100 -0.470 0.000 1.202 434 Y CB -0.382 37.712 38.460 -0.610 0.000 0.990 434 Y HN 0.305 nan 8.280 nan 0.000 0.537 435 T N -0.011 114.478 114.554 -0.109 0.000 2.770 435 T HA -0.119 4.232 4.350 0.002 0.000 0.263 435 T C 1.640 176.292 174.700 -0.079 0.000 1.039 435 T CA 0.945 63.001 62.100 -0.073 0.000 1.142 435 T CB -0.458 68.375 68.868 -0.058 0.000 0.868 435 T HN 0.084 nan 8.240 nan 0.000 0.435 436 L N 1.775 122.935 121.223 -0.105 0.000 2.551 436 L HA 0.048 4.389 4.340 0.002 0.000 0.228 436 L C 2.220 179.039 176.870 -0.084 0.000 1.153 436 L CA 1.101 55.889 54.840 -0.087 0.000 0.851 436 L CB -0.546 41.457 42.059 -0.093 0.000 0.959 436 L HN 0.433 nan 8.230 nan 0.000 0.451 437 T N -5.986 108.508 114.554 -0.100 0.000 3.132 437 T HA 0.208 4.559 4.350 0.002 0.000 0.274 437 T C 0.633 175.297 174.700 -0.059 0.000 1.011 437 T CA -0.276 61.775 62.100 -0.081 0.000 0.899 437 T CB -0.038 68.771 68.868 -0.097 0.000 1.089 437 T HN 0.217 nan 8.240 nan 0.000 0.543 438 E N 0.635 120.803 120.200 -0.054 0.000 2.586 438 E HA -0.205 4.146 4.350 0.002 0.000 0.259 438 E C 1.018 177.604 176.600 -0.023 0.000 1.107 438 E CA 0.609 56.996 56.400 -0.023 0.000 0.754 438 E CB -1.708 27.992 29.700 -0.000 0.000 1.335 438 E HN 0.992 nan 8.360 nan 0.000 0.411 439 G N -0.324 108.393 108.800 -0.138 0.000 2.143 439 G HA2 -0.393 3.568 3.960 0.002 0.000 0.248 439 G HA3 -0.393 3.568 3.960 0.002 0.000 0.248 439 G C 0.583 175.441 174.900 -0.071 0.000 0.991 439 G CA 0.534 45.434 45.100 -0.333 0.000 0.689 439 G HN 0.381 nan 8.290 nan 0.000 0.522 440 R N -0.420 120.072 120.500 -0.013 0.000 2.334 440 R HA 0.250 4.591 4.340 0.002 0.000 0.216 440 R C 1.695 178.024 176.300 0.048 0.000 0.905 440 R CA 0.595 56.720 56.100 0.042 0.000 1.064 440 R CB -0.068 30.246 30.300 0.024 0.000 1.046 440 R HN 0.743 nan 8.270 nan 0.000 0.508 441 C N -0.566 118.755 119.300 0.035 0.000 2.362 441 C HA 0.630 5.091 4.460 0.002 0.000 0.363 441 C C 0.231 175.322 174.990 0.169 0.000 1.220 441 C CA -1.301 57.746 59.018 0.049 0.000 2.379 441 C CB 0.241 27.953 27.740 -0.046 0.000 2.351 441 C HN 0.176 nan 8.230 nan 0.000 0.582 442 L N 2.226 123.553 121.223 0.174 0.000 2.324 442 L HA 0.492 4.833 4.340 0.002 0.000 0.274 442 L C -0.369 176.686 176.870 0.308 0.000 1.012 442 L CA -0.018 54.971 54.840 0.250 0.000 0.859 442 L CB 0.443 42.608 42.059 0.177 0.000 1.224 442 L HN 0.774 nan 8.230 nan 0.000 0.429 443 F N 3.209 123.233 119.950 0.123 0.000 2.507 443 F HA 0.882 5.411 4.527 0.002 0.000 0.327 443 F C -0.269 175.554 175.800 0.038 0.000 1.068 443 F CA -0.468 57.551 58.000 0.032 0.000 0.965 443 F CB 1.649 40.430 39.000 -0.365 0.000 1.192 443 F HN 0.433 nan 8.300 nan 0.000 0.476 444 A N 2.601 124.663 122.820 -1.262 0.000 2.589 444 A HA 0.676 4.997 4.320 0.002 0.000 0.296 444 A C -1.414 175.482 177.584 -1.148 0.000 1.062 444 A CA -0.184 51.240 52.037 -1.023 0.000 0.686 444 A CB 1.161 19.493 19.000 -1.114 0.000 1.282 444 A HN 1.125 nan 8.150 nan 0.000 0.404 445 S N -0.067 115.334 115.700 -0.497 0.000 2.632 445 S HA 0.742 5.213 4.470 0.002 0.000 0.289 445 S C 0.800 175.360 174.600 -0.068 0.000 1.115 445 S CA -0.053 58.053 58.200 -0.158 0.000 0.889 445 S CB 1.497 64.892 63.200 0.324 0.000 1.116 445 S HN 1.786 nan 8.310 nan 0.000 0.486 446 G N 0.311 109.099 108.800 -0.021 0.000 2.492 446 G HA2 0.271 4.232 3.960 0.002 0.000 0.214 446 G HA3 0.271 4.232 3.960 0.002 0.000 0.214 446 G C 0.314 175.188 174.900 -0.044 0.000 1.147 446 G CA 0.072 45.156 45.100 -0.027 0.000 0.809 446 G HN 0.659 nan 8.290 nan 0.000 0.533 447 S N 0.838 116.485 115.700 -0.087 0.000 2.681 447 S HA 0.576 5.047 4.470 0.002 0.000 0.299 447 S C -2.618 171.822 174.600 -0.267 0.000 1.113 447 S CA -1.011 57.078 58.200 -0.185 0.000 1.013 447 S CB 2.412 65.457 63.200 -0.258 0.000 1.076 447 S HN 0.038 nan 8.310 nan 0.000 0.534 448 P HA 0.367 nan 4.420 nan 0.000 0.275 448 P C -1.285 175.774 177.300 -0.402 0.000 1.227 448 P CA -0.007 62.983 63.100 -0.182 0.000 0.781 448 P CB 0.193 31.860 31.700 -0.057 0.000 0.906 449 F N 0.164 120.204 119.950 0.150 0.000 2.608 449 F HA 0.471 4.999 4.527 0.002 0.000 0.309 449 F C 1.030 176.921 175.800 0.152 0.000 1.103 449 F CA -0.716 57.376 58.000 0.154 0.000 0.954 449 F CB 2.238 41.362 39.000 0.207 0.000 1.267 449 F HN 0.328 nan 8.300 nan 0.000 0.444 450 G N 1.558 110.558 108.800 0.333 0.000 2.563 450 G HA2 0.566 4.527 3.960 0.002 0.000 0.283 450 G HA3 0.566 4.527 3.960 0.002 0.000 0.283 450 G C -2.793 172.241 174.900 0.224 0.000 1.309 450 G CA -1.408 43.827 45.100 0.225 0.000 1.022 450 G HN 0.284 nan 8.290 nan 0.000 0.501 451 P HA 0.295 nan 4.420 nan 0.000 0.272 451 P C -0.658 176.718 177.300 0.128 0.000 1.223 451 P CA -0.345 62.838 63.100 0.138 0.000 0.784 451 P CB 1.136 32.887 31.700 0.085 0.000 0.923 452 V N 2.650 122.642 119.914 0.131 0.000 2.378 452 V HA 0.331 4.452 4.120 0.002 0.000 0.288 452 V C 0.241 176.423 176.094 0.147 0.000 1.016 452 V CA -0.571 61.809 62.300 0.134 0.000 0.840 452 V CB 1.093 33.024 31.823 0.180 0.000 0.994 452 V HN 0.443 nan 8.190 nan 0.000 0.431 453 K N 5.318 125.779 120.400 0.101 0.000 2.213 453 K HA 0.639 4.960 4.320 0.002 0.000 0.270 453 K C -0.768 175.891 176.600 0.098 0.000 1.002 453 K CA -0.506 55.831 56.287 0.083 0.000 0.868 453 K CB 1.005 33.528 32.500 0.038 0.000 1.093 453 K HN 0.621 nan 8.250 nan 0.000 0.454 454 L N 3.097 124.399 121.223 0.132 0.000 2.421 454 L HA 0.172 4.513 4.340 0.002 0.000 0.263 454 L C 1.849 178.758 176.870 0.065 0.000 1.122 454 L CA -0.394 54.513 54.840 0.112 0.000 0.804 454 L CB 1.351 43.512 42.059 0.171 0.000 1.150 454 L HN 0.938 nan 8.230 nan 0.000 0.457 455 T N -3.004 111.579 114.554 0.048 0.000 2.946 455 T HA -0.173 4.178 4.350 0.002 0.000 0.271 455 T C 0.888 175.605 174.700 0.029 0.000 1.104 455 T CA 1.329 63.448 62.100 0.032 0.000 1.114 455 T CB -0.489 68.393 68.868 0.024 0.000 0.867 455 T HN 0.770 nan 8.240 nan 0.000 0.513 456 D N -0.220 120.204 120.400 0.039 0.000 2.328 456 D HA 0.350 4.991 4.640 0.002 0.000 0.221 456 D C 1.605 177.917 176.300 0.019 0.000 1.072 456 D CA 0.391 54.409 54.000 0.030 0.000 0.850 456 D CB -0.434 40.389 40.800 0.039 0.000 0.922 456 D HN 0.505 nan 8.370 nan 0.000 0.516 457 G N 0.013 108.823 108.800 0.018 0.000 2.234 457 G HA2 -0.313 3.649 3.960 0.002 0.000 0.235 457 G HA3 -0.313 3.649 3.960 0.002 0.000 0.235 457 G C 0.392 175.270 174.900 -0.036 0.000 0.997 457 G CA -0.250 44.847 45.100 -0.006 0.000 0.623 457 G HN 0.414 nan 8.290 nan 0.000 0.514 458 R N 0.085 120.568 120.500 -0.029 0.000 2.590 458 R HA 0.481 4.822 4.340 0.002 0.000 0.274 458 R C -0.018 176.160 176.300 -0.203 0.000 1.061 458 R CA 0.335 56.341 56.100 -0.157 0.000 1.081 458 R CB 1.072 31.315 30.300 -0.094 0.000 0.984 458 R HN 0.158 nan 8.270 nan 0.000 0.448 459 V N 4.645 124.304 119.914 -0.426 0.000 2.487 459 V HA 0.424 4.545 4.120 0.002 0.000 0.298 459 V C -0.831 174.912 176.094 -0.585 0.000 1.028 459 V CA -0.687 61.430 62.300 -0.305 0.000 0.860 459 V CB 1.228 32.951 31.823 -0.166 0.000 0.991 459 V HN 0.519 nan 8.190 nan 0.000 0.427 460 F N 1.554 121.353 119.950 -0.251 0.000 2.482 460 F HA 0.587 5.115 4.527 0.002 0.000 0.331 460 F C 0.586 176.248 175.800 -0.230 0.000 1.115 460 F CA -0.568 57.184 58.000 -0.414 0.000 0.955 460 F CB 2.267 40.590 39.000 -1.129 0.000 1.136 460 F HN 0.327 nan 8.300 nan 0.000 0.452 461 T N 4.581 119.162 114.554 0.045 0.000 2.947 461 T HA 0.287 4.638 4.350 0.002 0.000 0.337 461 T C -2.653 172.190 174.700 0.238 0.000 1.139 461 T CA -1.562 60.619 62.100 0.134 0.000 0.992 461 T CB 0.576 69.497 68.868 0.088 0.000 1.043 461 T HN 0.194 nan 8.240 nan 0.000 0.498 462 P HA 0.263 nan 4.420 nan 0.000 0.269 462 P C 0.357 177.861 177.300 0.340 0.000 1.209 462 P CA -0.075 63.318 63.100 0.488 0.000 0.776 462 P CB 0.805 32.939 31.700 0.724 0.000 0.876 463 G N 1.474 110.444 108.800 0.284 0.000 2.462 463 G HA2 0.314 4.275 3.960 0.002 0.000 0.319 463 G HA3 0.314 4.275 3.960 0.002 0.000 0.319 463 G C -1.011 174.026 174.900 0.228 0.000 1.171 463 G CA -0.501 44.768 45.100 0.281 0.000 0.920 463 G HN 0.543 nan 8.290 nan 0.000 0.499 464 Q N 0.209 120.118 119.800 0.183 0.000 2.431 464 Q HA 0.424 4.765 4.340 0.002 0.000 0.249 464 Q C 0.358 176.233 176.000 -0.208 0.000 1.025 464 Q CA -0.662 55.176 55.803 0.058 0.000 0.835 464 Q CB 0.896 29.722 28.738 0.146 0.000 1.207 464 Q HN 0.598 nan 8.270 nan 0.000 0.490 465 G N 4.307 112.941 108.800 -0.277 0.000 2.821 465 G HA2 0.017 3.978 3.960 0.002 0.000 0.289 465 G HA3 0.017 3.978 3.960 0.002 0.000 0.289 465 G C -0.339 174.473 174.900 -0.146 0.000 0.771 465 G CA -0.166 44.688 45.100 -0.410 0.000 1.908 465 G HN 0.508 nan 8.290 nan 0.000 0.539 466 N N 1.180 119.848 118.700 -0.055 0.000 2.240 466 N HA 0.058 4.799 4.740 0.002 0.000 0.302 466 N C 0.945 176.565 175.510 0.183 0.000 1.106 466 N CA -0.700 52.419 53.050 0.115 0.000 0.778 466 N CB 1.455 40.068 38.487 0.210 0.000 1.431 466 N HN 0.249 nan 8.380 nan 0.000 0.479 467 N N 1.461 120.320 118.700 0.265 0.000 2.609 467 N HA -0.114 4.627 4.740 0.002 0.000 0.190 467 N C 1.331 177.045 175.510 0.339 0.000 1.157 467 N CA 0.399 53.654 53.050 0.342 0.000 0.918 467 N CB -0.158 38.577 38.487 0.412 0.000 0.978 467 N HN 0.254 nan 8.380 nan 0.000 0.448 468 V N -0.429 119.601 119.914 0.193 0.000 2.759 468 V HA -0.157 3.964 4.120 0.002 0.000 0.256 468 V C 1.001 176.791 176.094 -0.507 0.000 1.080 468 V CA 1.282 63.359 62.300 -0.372 0.000 1.101 468 V CB -0.719 30.885 31.823 -0.366 0.000 0.698 468 V HN 0.309 nan 8.190 nan 0.000 0.477 469 Y N -1.043 119.118 120.300 -0.232 0.000 2.583 469 Y HA 0.057 4.608 4.550 0.001 0.000 0.293 469 Y C 1.977 177.784 175.900 -0.156 0.000 1.157 469 Y CA 0.839 58.823 58.100 -0.193 0.000 1.315 469 Y CB 0.398 38.760 38.460 -0.164 0.000 1.021 469 Y HN 0.236 nan 8.280 nan 0.000 0.536 470 I N -2.053 118.516 120.570 -0.001 0.000 3.570 470 I HA -0.116 4.055 4.170 0.002 0.000 0.270 470 I C 2.032 178.165 176.117 0.026 0.000 1.162 470 I CA 0.558 61.894 61.300 0.058 0.000 1.413 470 I CB -1.124 36.999 38.000 0.206 0.000 1.437 470 I HN 0.151 nan 8.210 nan 0.000 0.457 471 F N 2.546 122.579 119.950 0.138 0.000 2.202 471 F HA 0.010 4.537 4.527 0.001 0.000 0.301 471 F C -0.813 174.928 175.800 -0.098 0.000 1.082 471 F CA 0.813 58.898 58.000 0.142 0.000 1.313 471 F CB -2.814 36.396 39.000 0.350 0.000 1.024 471 F HN 0.067 nan 8.300 nan 0.000 0.495 472 P HA -0.008 nan 4.420 nan 0.000 0.214 472 P C 2.099 179.215 177.300 -0.306 0.000 1.162 472 P CA 2.247 65.087 63.100 -0.434 0.000 0.879 472 P CB -0.450 30.972 31.700 -0.463 0.000 0.786 473 G N -0.504 108.161 108.800 -0.223 0.000 2.422 473 G HA2 -0.165 3.796 3.960 0.002 0.000 0.218 473 G HA3 -0.165 3.796 3.960 0.002 0.000 0.218 473 G C 1.613 176.427 174.900 -0.144 0.000 1.140 473 G CA 0.450 45.459 45.100 -0.152 0.000 0.775 473 G HN 0.149 nan 8.290 nan 0.000 0.545 474 V N 1.395 121.218 119.914 -0.152 0.000 2.323 474 V HA -0.071 4.050 4.120 0.002 0.000 0.244 474 V C 3.307 179.282 176.094 -0.199 0.000 1.041 474 V CA 1.895 64.075 62.300 -0.199 0.000 1.025 474 V CB -0.720 30.949 31.823 -0.257 0.000 0.656 474 V HN 0.448 nan 8.190 nan 0.000 0.451 475 A N -0.104 122.601 122.820 -0.191 0.000 1.883 475 A HA -0.247 4.074 4.320 0.002 0.000 0.217 475 A C 2.178 179.680 177.584 -0.136 0.000 1.186 475 A CA 2.310 54.248 52.037 -0.166 0.000 0.624 475 A CB -0.706 18.060 19.000 -0.391 0.000 0.822 475 A HN 0.431 nan 8.150 nan 0.000 0.444 476 L N -0.180 120.943 121.223 -0.167 0.000 1.971 476 L HA -0.164 4.177 4.340 0.002 0.000 0.215 476 L C 2.800 179.633 176.870 -0.062 0.000 1.072 476 L CA 2.539 57.316 54.840 -0.106 0.000 0.758 476 L CB -1.045 40.947 42.059 -0.111 0.000 0.889 476 L HN 0.391 nan 8.230 nan 0.000 0.433 477 A N -1.259 121.522 122.820 -0.065 0.000 1.892 477 A HA -0.223 4.098 4.320 0.002 0.000 0.218 477 A C 2.306 179.877 177.584 -0.021 0.000 1.188 477 A CA 2.446 54.467 52.037 -0.026 0.000 0.631 477 A CB -1.294 17.680 19.000 -0.044 0.000 0.822 477 A HN 0.359 nan 8.150 nan 0.000 0.447 478 V N -0.218 119.661 119.914 -0.057 0.000 2.295 478 V HA -0.270 3.851 4.120 0.002 0.000 0.246 478 V C 2.437 178.532 176.094 0.001 0.000 1.049 478 V CA 2.124 64.399 62.300 -0.041 0.000 1.024 478 V CB -0.636 31.150 31.823 -0.061 0.000 0.648 478 V HN 0.578 nan 8.190 nan 0.000 0.447 479 I N -0.511 120.062 120.570 0.006 0.000 2.142 479 I HA -0.269 3.902 4.170 0.002 0.000 0.240 479 I C 2.310 178.460 176.117 0.054 0.000 1.078 479 I CA 1.644 62.959 61.300 0.026 0.000 1.343 479 I CB -0.317 37.694 38.000 0.019 0.000 1.046 479 I HN 0.234 nan 8.210 nan 0.000 0.405 480 L N -0.323 120.934 121.223 0.057 0.000 2.042 480 L HA -0.272 4.069 4.340 0.002 0.000 0.210 480 L C 2.355 179.352 176.870 0.212 0.000 1.076 480 L CA 1.187 56.100 54.840 0.121 0.000 0.749 480 L CB -0.757 41.351 42.059 0.082 0.000 0.893 480 L HN 0.411 nan 8.230 nan 0.000 0.432 481 C N -0.254 119.120 119.300 0.124 0.000 2.576 481 C HA 0.065 4.526 4.460 0.002 0.000 0.267 481 C C 1.143 176.153 174.990 0.032 0.000 1.364 481 C CA -0.225 58.799 59.018 0.010 0.000 1.723 481 C CB -2.010 25.620 27.740 -0.182 0.000 1.778 481 C HN 0.636 nan 8.230 nan 0.000 0.572 482 N N 0.100 118.854 118.700 0.089 0.000 2.735 482 N HA -0.150 4.591 4.740 0.002 0.000 0.248 482 N C -0.370 175.222 175.510 0.138 0.000 1.083 482 N CA 0.274 53.392 53.050 0.113 0.000 0.703 482 N CB -0.928 37.663 38.487 0.173 0.000 1.005 482 N HN 0.468 nan 8.380 nan 0.000 0.550 483 T N -0.022 114.582 114.554 0.083 0.000 2.916 483 T HA 0.062 4.413 4.350 0.002 0.000 0.303 483 T C 1.582 176.293 174.700 0.018 0.000 1.025 483 T CA 0.040 62.199 62.100 0.098 0.000 1.142 483 T CB 0.925 69.808 68.868 0.025 0.000 0.947 483 T HN 0.199 nan 8.240 nan 0.000 0.544 484 R N 1.815 122.291 120.500 -0.040 0.000 2.112 484 R HA 0.113 4.454 4.340 0.002 0.000 0.216 484 R C 0.121 176.081 176.300 -0.566 0.000 1.080 484 R CA 0.764 56.635 56.100 -0.382 0.000 0.996 484 R CB 0.140 30.079 30.300 -0.603 0.000 0.902 484 R HN 0.691 nan 8.270 nan 0.000 0.449 485 H N -0.845 118.285 119.070 0.099 0.000 2.930 485 H HA 0.425 4.981 4.556 -0.000 0.000 0.371 485 H C -0.991 174.401 175.328 0.107 0.000 1.169 485 H CA -0.794 55.320 56.048 0.109 0.000 1.157 485 H CB 2.256 32.077 29.762 0.099 0.000 1.789 485 H HN -0.112 nan 8.280 nan 0.000 0.547 486 I N 2.197 122.917 120.570 0.249 0.000 2.339 486 I HA 0.289 4.460 4.170 0.002 0.000 0.290 486 I C 0.185 176.427 176.117 0.209 0.000 0.994 486 I CA -0.613 60.781 61.300 0.156 0.000 1.191 486 I CB 1.367 39.434 38.000 0.112 0.000 1.343 486 I HN 0.560 nan 8.210 nan 0.000 0.458 487 S N 2.726 118.520 115.700 0.158 0.000 2.687 487 S HA 0.284 4.755 4.470 0.002 0.000 0.283 487 S C 0.483 175.226 174.600 0.238 0.000 1.170 487 S CA -0.671 57.644 58.200 0.192 0.000 1.008 487 S CB 1.851 65.152 63.200 0.168 0.000 1.026 487 S HN 0.552 nan 8.310 nan 0.000 0.541 488 D N 1.387 121.952 120.400 0.276 0.000 2.263 488 D HA -0.031 4.610 4.640 0.002 0.000 0.208 488 D C 1.924 178.370 176.300 0.243 0.000 0.971 488 D CA 1.272 55.484 54.000 0.353 0.000 0.867 488 D CB -0.480 40.461 40.800 0.235 0.000 0.929 488 D HN 0.597 nan 8.370 nan 0.000 0.492 489 S N -0.063 115.717 115.700 0.134 0.000 2.399 489 S HA -0.114 4.357 4.470 0.002 0.000 0.231 489 S C 2.326 176.790 174.600 -0.228 0.000 1.022 489 S CA 0.493 58.708 58.200 0.025 0.000 0.983 489 S CB -0.297 62.991 63.200 0.147 0.000 0.803 489 S HN 0.127 nan 8.310 nan 0.000 0.480 490 V N 1.386 121.158 119.914 -0.237 0.000 2.287 490 V HA -0.199 3.922 4.120 0.002 0.000 0.248 490 V C 1.982 177.800 176.094 -0.460 0.000 1.053 490 V CA 1.846 63.859 62.300 -0.478 0.000 1.027 490 V CB -1.016 30.488 31.823 -0.532 0.000 0.646 490 V HN 0.441 nan 8.190 nan 0.000 0.447 491 F N -0.788 119.092 119.950 -0.117 0.000 2.171 491 F HA -0.123 4.405 4.527 0.002 0.000 0.300 491 F C 2.275 178.040 175.800 -0.058 0.000 1.090 491 F CA 1.286 59.245 58.000 -0.067 0.000 1.293 491 F CB -0.467 38.531 39.000 -0.004 0.000 1.013 491 F HN 0.037 nan 8.300 nan 0.000 0.486 492 L N 0.031 121.307 121.223 0.087 0.000 2.046 492 L HA -0.199 4.142 4.340 0.002 0.000 0.208 492 L C 2.554 179.398 176.870 -0.043 0.000 1.077 492 L CA 1.607 56.470 54.840 0.040 0.000 0.747 492 L CB -0.323 41.754 42.059 0.030 0.000 0.896 492 L HN 0.145 nan 8.230 nan 0.000 0.432 493 E N -0.043 120.042 120.200 -0.191 0.000 2.047 493 E HA -0.187 4.164 4.350 0.002 0.000 0.191 493 E C 2.130 178.661 176.600 -0.115 0.000 0.987 493 E CA 1.262 57.529 56.400 -0.222 0.000 0.799 493 E CB -0.065 29.327 29.700 -0.513 0.000 0.752 493 E HN 0.553 nan 8.360 nan 0.000 0.449 494 A N 1.464 124.212 122.820 -0.120 0.000 1.908 494 A HA -0.188 4.133 4.320 0.002 0.000 0.218 494 A C 2.426 180.022 177.584 0.019 0.000 1.181 494 A CA 2.351 54.357 52.037 -0.051 0.000 0.627 494 A CB -0.669 18.299 19.000 -0.052 0.000 0.818 494 A HN 0.295 nan 8.150 nan 0.000 0.445 495 A N -0.175 122.676 122.820 0.052 0.000 1.908 495 A HA -0.196 4.125 4.320 0.002 0.000 0.218 495 A C 2.118 179.739 177.584 0.061 0.000 1.181 495 A CA 1.877 53.965 52.037 0.085 0.000 0.627 495 A CB -0.450 18.613 19.000 0.107 0.000 0.818 495 A HN 0.578 nan 8.150 nan 0.000 0.445 496 K N -0.383 120.039 120.400 0.035 0.000 2.097 496 K HA 0.021 4.342 4.320 0.002 0.000 0.205 496 K C 2.232 178.849 176.600 0.028 0.000 1.050 496 K CA 0.970 57.276 56.287 0.031 0.000 0.938 496 K CB -0.289 32.224 32.500 0.021 0.000 0.718 496 K HN 0.432 nan 8.250 nan 0.000 0.442 497 A N 1.419 124.250 122.820 0.020 0.000 1.969 497 A HA -0.122 4.199 4.320 0.002 0.000 0.218 497 A C 2.081 179.685 177.584 0.033 0.000 1.169 497 A CA 1.028 53.078 52.037 0.021 0.000 0.635 497 A CB -0.322 18.683 19.000 0.008 0.000 0.810 497 A HN 0.246 nan 8.150 nan 0.000 0.445 498 L N -0.806 120.444 121.223 0.045 0.000 2.095 498 L HA -0.008 4.333 4.340 0.002 0.000 0.204 498 L C 2.504 179.403 176.870 0.048 0.000 1.080 498 L CA 2.709 57.584 54.840 0.059 0.000 0.759 498 L CB -0.878 41.229 42.059 0.081 0.000 0.914 498 L HN 0.349 nan 8.230 nan 0.000 0.439 499 T N -1.789 112.789 114.554 0.041 0.000 2.951 499 T HA -0.129 4.222 4.350 0.002 0.000 0.268 499 T C 2.049 176.756 174.700 0.011 0.000 1.073 499 T CA 1.412 63.520 62.100 0.012 0.000 1.134 499 T CB -0.549 68.322 68.868 0.005 0.000 0.884 499 T HN 0.642 nan 8.240 nan 0.000 0.479 500 S N 0.549 116.262 115.700 0.022 0.000 2.507 500 S HA -0.042 4.429 4.470 0.002 0.000 0.235 500 S C 1.758 176.371 174.600 0.022 0.000 0.988 500 S CA 0.553 58.765 58.200 0.021 0.000 0.944 500 S CB -0.463 62.752 63.200 0.025 0.000 0.762 500 S HN 0.781 nan 8.310 nan 0.000 0.526 501 Q N 0.131 119.946 119.800 0.026 0.000 2.319 501 Q HA 0.379 4.720 4.340 0.002 0.000 0.202 501 Q C 0.112 176.129 176.000 0.028 0.000 0.896 501 Q CA -0.183 55.638 55.803 0.030 0.000 0.942 501 Q CB 0.241 29.004 28.738 0.041 0.000 1.083 501 Q HN 0.487 nan 8.270 nan 0.000 0.510 502 L N 2.992 124.225 121.223 0.017 0.000 2.319 502 L HA 0.183 4.524 4.340 0.002 0.000 0.280 502 L C 0.316 177.193 176.870 0.011 0.000 1.099 502 L CA 0.146 54.992 54.840 0.010 0.000 0.828 502 L CB 1.080 43.128 42.059 -0.018 0.000 1.150 502 L HN 0.133 nan 8.230 nan 0.000 0.442 503 T N -0.329 114.235 114.554 0.016 0.000 2.922 503 T HA 0.174 4.525 4.350 0.002 0.000 0.285 503 T C 0.720 175.427 174.700 0.012 0.000 1.005 503 T CA -0.744 61.364 62.100 0.014 0.000 1.061 503 T CB 1.258 70.136 68.868 0.017 0.000 1.007 503 T HN 0.568 nan 8.240 nan 0.000 0.502 504 D N 0.743 121.149 120.400 0.010 0.000 2.221 504 D HA -0.100 4.541 4.640 0.002 0.000 0.204 504 D C 1.941 178.246 176.300 0.008 0.000 0.982 504 D CA 1.050 55.055 54.000 0.009 0.000 0.857 504 D CB 0.117 40.922 40.800 0.009 0.000 0.934 504 D HN 0.730 nan 8.370 nan 0.000 0.475 505 E N 1.052 121.256 120.200 0.007 0.000 2.076 505 E HA -0.104 4.247 4.350 0.002 0.000 0.190 505 E C 1.872 178.476 176.600 0.007 0.000 0.979 505 E CA 0.605 57.007 56.400 0.003 0.000 0.807 505 E CB -0.647 29.055 29.700 0.002 0.000 0.761 505 E HN 0.416 nan 8.360 nan 0.000 0.454 506 E N 0.912 121.122 120.200 0.015 0.000 2.085 506 E HA -0.153 4.198 4.350 0.002 0.000 0.194 506 E C 2.066 178.682 176.600 0.027 0.000 0.994 506 E CA 0.878 57.293 56.400 0.025 0.000 0.801 506 E CB -0.178 29.542 29.700 0.033 0.000 0.743 506 E HN 0.047 nan 8.360 nan 0.000 0.453 507 L N 0.672 121.907 121.223 0.020 0.000 2.201 507 L HA -0.052 4.289 4.340 0.002 0.000 0.212 507 L C 2.058 178.947 176.870 0.031 0.000 1.105 507 L CA 1.632 56.485 54.840 0.023 0.000 0.775 507 L CB -0.369 41.697 42.059 0.013 0.000 0.913 507 L HN 0.029 nan 8.230 nan 0.000 0.440 508 A N -1.471 121.358 122.820 0.016 0.000 2.066 508 A HA -0.156 4.165 4.320 0.002 0.000 0.218 508 A C 2.177 179.750 177.584 -0.018 0.000 1.157 508 A CA 1.269 53.308 52.037 0.003 0.000 0.670 508 A CB -0.386 18.609 19.000 -0.009 0.000 0.804 508 A HN 0.634 nan 8.150 nan 0.000 0.453 509 Q N -2.062 117.733 119.800 -0.009 0.000 2.331 509 Q HA 0.205 4.546 4.340 0.002 0.000 0.203 509 Q C 1.218 177.221 176.000 0.004 0.000 0.944 509 Q CA 0.645 56.427 55.803 -0.035 0.000 0.892 509 Q CB 0.196 28.929 28.738 -0.008 0.000 0.983 509 Q HN 0.827 nan 8.270 nan 0.000 0.482 510 G N 0.798 109.642 108.800 0.074 0.000 2.205 510 G HA2 -0.185 3.776 3.960 0.002 0.000 0.180 510 G HA3 -0.185 3.776 3.960 0.002 0.000 0.180 510 G C -0.297 174.710 174.900 0.178 0.000 1.004 510 G CA -0.652 44.549 45.100 0.169 0.000 0.670 510 G HN 0.138 nan 8.290 nan 0.000 0.496 511 R N 0.170 120.740 120.500 0.116 0.000 2.438 511 R HA 0.591 4.932 4.340 0.002 0.000 0.287 511 R C 0.936 177.241 176.300 0.009 0.000 1.077 511 R CA -0.212 55.948 56.100 0.100 0.000 1.034 511 R CB 0.795 31.153 30.300 0.096 0.000 0.993 511 R HN 0.198 nan 8.270 nan 0.000 0.459 512 L N 2.502 123.667 121.223 -0.097 0.000 2.728 512 L HA 0.273 4.614 4.340 0.002 0.000 0.238 512 L C -0.557 175.875 176.870 -0.730 0.000 1.143 512 L CA 0.067 54.687 54.840 -0.367 0.000 0.937 512 L CB 0.115 41.901 42.059 -0.455 0.000 1.225 512 L HN 0.613 nan 8.230 nan 0.000 0.507 513 Y N -1.379 118.862 120.300 -0.099 0.000 2.571 513 Y HA 0.409 4.960 4.550 0.001 0.000 0.341 513 Y C -2.442 173.383 175.900 -0.125 0.000 1.076 513 Y CA -2.594 55.371 58.100 -0.226 0.000 1.029 513 Y CB 1.321 39.489 38.460 -0.487 0.000 1.308 513 Y HN -0.194 nan 8.280 nan 0.000 0.461 514 P HA 0.114 nan 4.420 nan 0.000 0.269 514 P C -2.622 174.807 177.300 0.214 0.000 1.209 514 P CA -1.122 62.048 63.100 0.117 0.000 0.776 514 P CB 0.009 31.782 31.700 0.122 0.000 0.876 515 P HA -0.070 nan 4.420 nan 0.000 0.261 515 P C 0.851 178.267 177.300 0.194 0.000 1.173 515 P CA 0.096 63.298 63.100 0.170 0.000 0.760 515 P CB 0.251 32.013 31.700 0.105 0.000 0.783 516 L N 4.894 126.228 121.223 0.184 0.000 2.127 516 L HA -0.181 4.160 4.340 0.002 0.000 0.211 516 L C 2.139 179.010 176.870 0.002 0.000 1.089 516 L CA 2.046 56.920 54.840 0.058 0.000 0.757 516 L CB -1.419 40.658 42.059 0.030 0.000 0.899 516 L HN 0.444 nan 8.230 nan 0.000 0.434 517 A N -0.643 122.197 122.820 0.034 0.000 2.076 517 A HA -0.167 4.154 4.320 0.002 0.000 0.220 517 A C 1.518 179.106 177.584 0.005 0.000 1.160 517 A CA 1.723 53.769 52.037 0.014 0.000 0.653 517 A CB -0.612 18.403 19.000 0.025 0.000 0.801 517 A HN 0.635 nan 8.150 nan 0.000 0.455 518 N N -0.825 117.890 118.700 0.025 0.000 2.238 518 N HA 0.152 4.894 4.740 0.002 0.000 0.222 518 N C 0.911 176.427 175.510 0.009 0.000 1.133 518 N CA -0.082 52.981 53.050 0.022 0.000 0.854 518 N CB -0.014 38.501 38.487 0.046 0.000 1.041 518 N HN 0.551 nan 8.380 nan 0.000 0.510 519 I N 0.640 121.187 120.570 -0.039 0.000 2.530 519 I HA -0.342 3.829 4.170 0.002 0.000 0.257 519 I C 1.716 177.777 176.117 -0.094 0.000 1.179 519 I CA 1.341 62.578 61.300 -0.105 0.000 1.440 519 I CB 0.396 38.227 38.000 -0.281 0.000 1.087 519 I HN 0.053 nan 8.210 nan 0.000 0.440 520 Q N 0.767 120.524 119.800 -0.072 0.000 1.967 520 Q HA -0.275 4.067 4.340 0.002 0.000 0.202 520 Q C 2.043 178.016 176.000 -0.045 0.000 0.985 520 Q CA 2.369 58.133 55.803 -0.064 0.000 0.839 520 Q CB -0.347 28.362 28.738 -0.050 0.000 0.906 520 Q HN 0.696 nan 8.270 nan 0.000 0.423 521 E N 0.010 120.195 120.200 -0.025 0.000 2.150 521 E HA -0.147 4.204 4.350 0.002 0.000 0.193 521 E C 1.869 178.467 176.600 -0.003 0.000 0.985 521 E CA 1.417 57.809 56.400 -0.013 0.000 0.814 521 E CB -0.295 29.403 29.700 -0.004 0.000 0.752 521 E HN 0.122 nan 8.360 nan 0.000 0.466 522 V N 1.387 121.309 119.914 0.012 0.000 2.343 522 V HA -0.271 3.850 4.120 0.002 0.000 0.247 522 V C 2.466 178.569 176.094 0.015 0.000 1.051 522 V CA 2.029 64.353 62.300 0.040 0.000 1.036 522 V CB -0.537 31.348 31.823 0.105 0.000 0.654 522 V HN 0.321 nan 8.190 nan 0.000 0.451 523 S N -0.096 115.589 115.700 -0.025 0.000 2.356 523 S HA -0.117 4.354 4.470 0.002 0.000 0.223 523 S C 1.948 176.516 174.600 -0.054 0.000 1.032 523 S CA 1.363 59.525 58.200 -0.064 0.000 1.005 523 S CB -0.281 62.845 63.200 -0.122 0.000 0.867 523 S HN 0.385 nan 8.310 nan 0.000 0.449 524 I N 2.741 123.284 120.570 -0.045 0.000 2.163 524 I HA -0.158 4.013 4.170 0.002 0.000 0.243 524 I C 1.902 178.008 176.117 -0.018 0.000 1.085 524 I CA 1.298 62.576 61.300 -0.036 0.000 1.347 524 I CB -1.665 36.317 38.000 -0.031 0.000 1.044 524 I HN 0.257 nan 8.210 nan 0.000 0.408 525 N N 0.960 119.656 118.700 -0.006 0.000 2.166 525 N HA -0.123 4.619 4.740 0.002 0.000 0.186 525 N C 1.969 177.484 175.510 0.008 0.000 1.019 525 N CA 1.109 54.164 53.050 0.007 0.000 0.856 525 N CB -0.304 38.192 38.487 0.015 0.000 0.993 525 N HN 0.359 nan 8.380 nan 0.000 0.426 526 I N 0.811 121.380 120.570 -0.001 0.000 2.252 526 I HA -0.192 3.979 4.170 0.002 0.000 0.245 526 I C 2.197 178.301 176.117 -0.020 0.000 1.102 526 I CA 0.831 62.126 61.300 -0.008 0.000 1.385 526 I CB -0.166 37.825 38.000 -0.014 0.000 1.064 526 I HN 0.058 nan 8.210 nan 0.000 0.414 527 A N 0.771 123.573 122.820 -0.030 0.000 1.902 527 A HA -0.184 4.137 4.320 0.002 0.000 0.217 527 A C 2.277 179.869 177.584 0.013 0.000 1.181 527 A CA 1.524 53.544 52.037 -0.030 0.000 0.623 527 A CB -0.832 18.141 19.000 -0.046 0.000 0.818 527 A HN 0.371 nan 8.150 nan 0.000 0.443 528 I N -0.293 120.291 120.570 0.024 0.000 2.179 528 I HA -0.279 3.892 4.170 0.002 0.000 0.242 528 I C 2.409 178.568 176.117 0.070 0.000 1.088 528 I CA 1.508 62.843 61.300 0.057 0.000 1.357 528 I CB -0.184 37.843 38.000 0.044 0.000 1.051 528 I HN 0.219 nan 8.210 nan 0.000 0.409 529 K N 0.259 120.689 120.400 0.050 0.000 2.097 529 K HA -0.085 4.236 4.320 0.002 0.000 0.205 529 K C 2.096 178.744 176.600 0.080 0.000 1.050 529 K CA 1.142 57.466 56.287 0.061 0.000 0.938 529 K CB -0.384 32.140 32.500 0.039 0.000 0.718 529 K HN 0.235 nan 8.250 nan 0.000 0.442 530 V N 1.902 121.842 119.914 0.043 0.000 2.515 530 V HA -0.201 3.920 4.120 0.002 0.000 0.250 530 V C 2.670 178.825 176.094 0.101 0.000 1.058 530 V CA 2.247 64.568 62.300 0.036 0.000 1.064 530 V CB -0.924 30.865 31.823 -0.057 0.000 0.675 530 V HN 0.532 nan 8.190 nan 0.000 0.461 531 T N -1.713 112.907 114.554 0.110 0.000 2.904 531 T HA -0.153 4.199 4.350 0.002 0.000 0.267 531 T C 1.598 176.434 174.700 0.226 0.000 1.059 531 T CA 1.330 63.527 62.100 0.161 0.000 1.137 531 T CB -0.296 68.716 68.868 0.241 0.000 0.879 531 T HN 0.610 nan 8.240 nan 0.000 0.467 532 E N 0.001 120.314 120.200 0.187 0.000 2.106 532 E HA -0.105 4.246 4.350 0.002 0.000 0.192 532 E C 1.898 178.582 176.600 0.140 0.000 0.984 532 E CA 1.137 57.632 56.400 0.159 0.000 0.806 532 E CB -0.341 29.427 29.700 0.112 0.000 0.750 532 E HN 0.688 nan 8.360 nan 0.000 0.458 533 Y N 1.743 122.067 120.300 0.039 0.000 2.184 533 Y HA -0.130 4.422 4.550 0.004 0.000 0.290 533 Y C 2.095 177.992 175.900 -0.005 0.000 1.129 533 Y CA 1.188 59.295 58.100 0.012 0.000 1.144 533 Y CB -0.124 38.330 38.460 -0.009 0.000 0.995 533 Y HN -0.101 nan 8.280 nan 0.000 0.513 534 L N -1.224 120.056 121.223 0.095 0.000 2.017 534 L HA -0.269 4.072 4.340 0.002 0.000 0.208 534 L C 2.155 178.919 176.870 -0.176 0.000 1.073 534 L CA 1.714 56.520 54.840 -0.057 0.000 0.745 534 L CB -0.823 41.185 42.059 -0.085 0.000 0.894 534 L HN 0.272 nan 8.230 nan 0.000 0.432 535 Y N -0.411 119.832 120.300 -0.094 0.000 2.200 535 Y HA -0.194 4.356 4.550 -0.000 0.000 0.290 535 Y C 2.630 178.436 175.900 -0.156 0.000 1.137 535 Y CA 0.918 58.942 58.100 -0.127 0.000 1.163 535 Y CB -0.199 38.203 38.460 -0.096 0.000 0.988 535 Y HN 0.138 nan 8.280 nan 0.000 0.518 536 A N -0.092 122.726 122.820 -0.003 0.000 2.070 536 A HA -0.154 4.167 4.320 0.002 0.000 0.220 536 A C 1.545 179.021 177.584 -0.181 0.000 1.159 536 A CA 1.611 53.593 52.037 -0.092 0.000 0.656 536 A CB -0.378 18.556 19.000 -0.110 0.000 0.800 536 A HN 0.464 nan 8.150 nan 0.000 0.453 537 N N -0.156 118.377 118.700 -0.280 0.000 2.214 537 N HA 0.066 4.807 4.740 0.002 0.000 0.214 537 N C -0.676 174.723 175.510 -0.185 0.000 1.132 537 N CA 0.060 52.943 53.050 -0.280 0.000 0.856 537 N CB 0.452 38.654 38.487 -0.474 0.000 1.020 537 N HN 0.178 nan 8.380 nan 0.000 0.509 541 F N 0.710 120.565 119.950 -0.159 0.000 2.746 541 F HA 0.296 4.821 4.527 -0.004 0.000 0.320 541 F C 1.316 177.186 175.800 0.117 0.000 1.097 541 F CA -0.198 57.798 58.000 -0.007 0.000 1.195 541 F CB 0.633 39.630 39.000 -0.004 0.000 1.056 541 F HN 0.573 nan 8.300 nan 0.000 0.562 542 R N 2.283 122.915 120.500 0.220 0.000 2.458 542 R HA 0.028 4.369 4.340 0.002 0.000 0.303 542 R C -1.229 175.276 176.300 0.341 0.000 1.013 542 R CA 0.273 56.542 56.100 0.281 0.000 1.026 542 R CB -0.252 30.204 30.300 0.260 0.000 0.948 542 R HN 0.362 nan 8.270 nan 0.000 0.417 543 Y N 4.079 124.459 120.300 0.133 0.000 2.446 543 Y HA 0.658 5.212 4.550 0.006 0.000 0.345 543 Y C -2.316 173.611 175.900 0.045 0.000 0.984 543 Y CA -2.275 55.874 58.100 0.081 0.000 1.058 543 Y CB 1.033 39.540 38.460 0.079 0.000 1.220 543 Y HN 0.491 nan 8.280 nan 0.000 0.455 544 P HA 0.157 nan 4.420 nan 0.000 0.289 544 P C -1.275 175.979 177.300 -0.077 0.000 1.299 544 P CA -0.584 62.537 63.100 0.034 0.000 0.766 544 P CB 0.980 32.672 31.700 -0.014 0.000 1.226 545 E N 1.079 121.178 120.200 -0.168 0.000 2.229 545 E HA 0.203 4.554 4.350 0.002 0.000 0.283 545 E C -1.863 174.435 176.600 -0.503 0.000 1.030 545 E CA -2.052 54.045 56.400 -0.505 0.000 0.836 545 E CB 0.302 29.639 29.700 -0.607 0.000 1.068 545 E HN 0.230 nan 8.360 nan 0.000 0.401 546 P HA -0.022 nan 4.420 nan 0.000 0.268 546 P C -0.059 177.045 177.300 -0.327 0.000 1.205 546 P CA 0.250 63.072 63.100 -0.463 0.000 0.771 546 P CB 1.245 32.568 31.700 -0.628 0.000 0.858 547 E N 1.236 121.321 120.200 -0.192 0.000 2.033 547 E HA -0.135 4.216 4.350 0.002 0.000 0.189 547 E C 0.352 176.893 176.600 -0.098 0.000 0.979 547 E CA 0.765 57.084 56.400 -0.136 0.000 0.802 547 E CB 0.085 29.732 29.700 -0.089 0.000 0.763 547 E HN 0.443 nan 8.360 nan 0.000 0.449 548 D N 0.131 120.496 120.400 -0.058 0.000 2.485 548 D HA 0.012 4.653 4.640 0.002 0.000 0.221 548 D C 0.382 176.699 176.300 0.028 0.000 1.112 548 D CA -0.185 53.806 54.000 -0.014 0.000 0.911 548 D CB 0.649 41.451 40.800 0.003 0.000 1.019 548 D HN -0.023 nan 8.370 nan 0.000 0.516 549 K N 2.483 122.899 120.400 0.027 0.000 2.103 549 K HA -0.153 4.168 4.320 0.002 0.000 0.207 549 K C 1.737 178.432 176.600 0.157 0.000 1.048 549 K CA 1.106 57.463 56.287 0.116 0.000 0.930 549 K CB -0.664 31.895 32.500 0.099 0.000 0.716 549 K HN 0.425 nan 8.250 nan 0.000 0.444 550 A N 2.253 125.125 122.820 0.087 0.000 1.851 550 A HA -0.223 4.098 4.320 0.002 0.000 0.216 550 A C 2.307 179.929 177.584 0.063 0.000 1.195 550 A CA 2.033 54.108 52.037 0.063 0.000 0.622 550 A CB -0.590 18.433 19.000 0.037 0.000 0.831 550 A HN 0.313 nan 8.150 nan 0.000 0.444 551 K N -1.923 118.515 120.400 0.063 0.000 2.074 551 K HA -0.239 4.083 4.320 0.002 0.000 0.209 551 K C 1.946 178.597 176.600 0.086 0.000 1.048 551 K CA 1.973 58.293 56.287 0.056 0.000 0.926 551 K CB -0.388 32.142 32.500 0.050 0.000 0.713 551 K HN 0.593 nan 8.250 nan 0.000 0.444 552 Y N 0.955 121.252 120.300 -0.004 0.000 2.128 552 Y HA -0.247 4.305 4.550 0.003 0.000 0.284 552 Y C 1.883 177.792 175.900 0.015 0.000 1.154 552 Y CA 1.367 59.470 58.100 0.004 0.000 1.149 552 Y CB -0.458 38.006 38.460 0.008 0.000 0.976 552 Y HN -0.185 nan 8.280 nan 0.000 0.505 553 V N 1.753 121.607 119.914 -0.099 0.000 2.270 553 V HA -0.287 3.834 4.120 0.002 0.000 0.245 553 V C 2.257 178.268 176.094 -0.138 0.000 1.043 553 V CA 2.396 64.585 62.300 -0.185 0.000 1.014 553 V CB -0.629 31.167 31.823 -0.044 0.000 0.645 553 V HN 0.415 nan 8.190 nan 0.000 0.447 554 K N 0.092 120.451 120.400 -0.068 0.000 2.360 554 K HA -0.176 4.146 4.320 0.002 0.000 0.201 554 K C 1.763 178.324 176.600 -0.065 0.000 1.046 554 K CA 1.259 57.513 56.287 -0.055 0.000 0.945 554 K CB -0.203 32.279 32.500 -0.030 0.000 0.750 554 K HN 0.521 nan 8.250 nan 0.000 0.464 555 E N 1.305 121.457 120.200 -0.080 0.000 2.107 555 E HA -0.070 4.281 4.350 0.002 0.000 0.191 555 E C 1.183 177.732 176.600 -0.086 0.000 0.982 555 E CA 0.622 56.980 56.400 -0.069 0.000 0.809 555 E CB 0.221 29.890 29.700 -0.050 0.000 0.756 555 E HN 0.338 nan 8.360 nan 0.000 0.459 556 R N 0.884 121.302 120.500 -0.136 0.000 2.515 556 R HA 0.087 4.428 4.340 0.002 0.000 0.294 556 R C 0.151 176.419 176.300 -0.053 0.000 1.021 556 R CA 0.047 56.083 56.100 -0.107 0.000 1.081 556 R CB 0.248 30.441 30.300 -0.178 0.000 1.263 556 R HN -0.010 nan 8.270 nan 0.000 0.557 557 T N -1.937 112.591 114.554 -0.043 0.000 2.856 557 T HA 0.133 4.484 4.350 0.002 0.000 0.292 557 T C -0.280 174.452 174.700 0.053 0.000 0.980 557 T CA -0.837 61.265 62.100 0.003 0.000 1.091 557 T CB 1.380 70.235 68.868 -0.020 0.000 0.936 557 T HN 0.319 nan 8.240 nan 0.000 0.503 558 W N 3.014 124.257 121.300 -0.095 0.000 2.190 558 W HA 0.520 5.181 4.660 0.001 0.000 0.330 558 W C 0.132 176.587 176.519 -0.107 0.000 1.299 558 W CA -0.587 56.701 57.345 -0.096 0.000 1.215 558 W CB 0.588 29.979 29.460 -0.115 0.000 1.147 558 W HN 0.618 nan 8.180 nan 0.000 0.563 559 R N 1.955 121.981 120.500 -0.790 0.000 2.778 559 R HA 0.252 4.593 4.340 0.002 0.000 0.277 559 R C 1.075 176.565 176.300 -1.349 0.000 0.977 559 R CA 0.015 55.672 56.100 -0.738 0.000 0.950 559 R CB 1.808 31.830 30.300 -0.462 0.000 1.165 559 R HN 0.498 nan 8.270 nan 0.000 0.474 560 S N 0.727 115.968 115.700 -0.765 0.000 2.562 560 S HA 0.027 4.499 4.470 0.002 0.000 0.221 560 S C -0.123 174.176 174.600 -0.501 0.000 0.975 560 S CA -0.143 57.700 58.200 -0.594 0.000 0.918 560 S CB -0.165 62.939 63.200 -0.160 0.000 0.772 560 S HN 0.540 nan 8.310 nan 0.000 0.531 561 E N 1.468 121.398 120.200 -0.450 0.000 2.373 561 E HA 0.109 4.460 4.350 0.002 0.000 0.267 561 E C -0.656 175.768 176.600 -0.294 0.000 1.032 561 E CA -0.444 55.748 56.400 -0.347 0.000 0.889 561 E CB 0.166 29.732 29.700 -0.224 0.000 0.984 561 E HN 0.542 nan 8.360 nan 0.000 0.425 562 Y N 0.905 121.122 120.300 -0.139 0.000 2.550 562 Y HA -0.017 4.534 4.550 0.002 0.000 0.343 562 Y C 0.818 176.656 175.900 -0.103 0.000 1.245 562 Y CA 0.253 58.283 58.100 -0.116 0.000 1.462 562 Y CB 0.606 39.004 38.460 -0.105 0.000 1.340 562 Y HN 0.358 nan 8.280 nan 0.000 0.604 563 D N -0.011 120.458 120.400 0.114 0.000 2.299 563 D HA 0.152 4.793 4.640 0.002 0.000 0.243 563 D C -0.806 175.529 176.300 0.059 0.000 0.982 563 D CA -0.636 53.392 54.000 0.047 0.000 0.924 563 D CB 1.850 42.666 40.800 0.027 0.000 1.238 563 D HN 0.323 nan 8.370 nan 0.000 0.484 564 S N 0.408 116.134 115.700 0.043 0.000 2.528 564 S HA 0.202 4.673 4.470 0.002 0.000 0.277 564 S C 0.999 175.635 174.600 0.061 0.000 1.297 564 S CA -0.428 57.801 58.200 0.048 0.000 1.052 564 S CB 0.158 63.380 63.200 0.037 0.000 0.917 564 S HN 0.320 nan 8.310 nan 0.000 0.492 565 L N 4.882 126.153 121.223 0.080 0.000 2.667 565 L HA 0.315 4.656 4.340 0.002 0.000 0.232 565 L C 0.200 177.106 176.870 0.060 0.000 1.138 565 L CA -0.089 54.804 54.840 0.087 0.000 0.921 565 L CB -0.075 42.071 42.059 0.144 0.000 1.180 565 L HN 0.494 nan 8.230 nan 0.000 0.487 566 L N 1.886 123.139 121.223 0.049 0.000 2.453 566 L HA 0.150 4.491 4.340 0.002 0.000 0.272 566 L C -1.630 175.259 176.870 0.033 0.000 1.182 566 L CA -1.480 53.381 54.840 0.034 0.000 0.858 566 L CB 0.412 42.490 42.059 0.032 0.000 1.120 566 L HN -0.063 nan 8.230 nan 0.000 0.474 567 P HA 0.039 nan 4.420 nan 0.000 0.271 567 P C -0.809 176.519 177.300 0.047 0.000 1.218 567 P CA -0.424 62.691 63.100 0.025 0.000 0.780 567 P CB 0.428 32.128 31.700 0.000 0.000 0.901 568 D N 2.115 122.562 120.400 0.078 0.000 2.383 568 D HA 0.109 4.750 4.640 0.002 0.000 0.245 568 D C -0.828 175.584 176.300 0.186 0.000 1.263 568 D CA 0.176 54.267 54.000 0.152 0.000 0.936 568 D CB -0.054 40.861 40.800 0.191 0.000 1.053 568 D HN -0.075 nan 8.370 nan 0.000 0.507 569 V N 6.001 125.995 119.914 0.133 0.000 2.417 569 V HA 0.474 4.595 4.120 0.002 0.000 0.291 569 V C -0.307 175.864 176.094 0.128 0.000 1.024 569 V CA -0.679 61.626 62.300 0.009 0.000 0.861 569 V CB 0.654 32.451 31.823 -0.043 0.000 0.985 569 V HN 0.388 nan 8.190 nan 0.000 0.436 570 Y N 1.429 121.714 120.300 -0.026 0.000 2.689 570 Y HA 0.827 5.378 4.550 0.002 0.000 0.333 570 Y C -0.602 175.294 175.900 -0.007 0.000 1.190 570 Y CA -1.519 56.584 58.100 0.006 0.000 1.063 570 Y CB 1.512 40.002 38.460 0.051 0.000 1.294 570 Y HN 0.461 nan 8.280 nan 0.000 0.466 571 E N 0.594 120.927 120.200 0.223 0.000 2.204 571 E HA 0.322 4.673 4.350 0.002 0.000 0.276 571 E C -1.789 175.032 176.600 0.369 0.000 0.974 571 E CA -0.661 55.831 56.400 0.153 0.000 0.815 571 E CB 0.840 30.608 29.700 0.114 0.000 1.119 571 E HN 0.525 nan 8.360 nan 0.000 0.393 572 W N 4.972 126.315 121.300 0.072 0.000 2.351 572 W HA 0.302 4.963 4.660 0.002 0.000 0.311 572 W C -1.488 175.064 176.519 0.054 0.000 1.168 572 W CA -2.455 54.940 57.345 0.083 0.000 1.200 572 W CB -0.077 29.410 29.460 0.044 0.000 1.221 572 W HN 0.532 nan 8.180 nan 0.000 0.519 573 P HA 0.000 nan 4.420 nan 0.000 0.216 573 P CA 0.000 63.166 63.100 0.110 0.000 0.800 573 P CB 0.000 31.733 31.700 0.054 0.000 0.726