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 3mp3_1_F DATA FIRST_RESID 28 DATA SEQUENCE TLPKRVKIVE VGPRDGLQNE KNIVSTPVKI KLIDMLSEAG LSVIETTSFV DATA SEQUENCE SPKWVPQMGD HTEVLKGIQK FPGINYPVLT PNLKGFEAAV AAGAKEVVIF DATA SEQUENCE GAASELFTKK NINCSIEESF QRFDAILKAA QSANISVRGY VSCALGCPYE DATA SEQUENCE GKISPAKVAE VTKKFYSMGC YEISLGDTIG VGTPGIMKDM LSAVMQEVPL DATA SEQUENCE AALAVHCHDT YGQALANTLM ALQMGVSVVD SSVAGLGGCP YAQGASGNLA DATA SEQUENCE TEDLVYMLEG LGIHTGVNLQ KLLEAGNFIC QALNRKTSSK VAQATC 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 28 T HA 0.000 nan 4.350 nan 0.000 0.228 28 T C 0.000 174.694 174.700 -0.010 0.000 1.109 28 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 28 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 29 L N 3.387 124.604 121.223 -0.010 0.000 2.456 29 L HA 0.453 4.793 4.340 0.000 0.000 0.272 29 L C -1.631 175.235 176.870 -0.008 0.000 1.189 29 L CA -0.935 53.899 54.840 -0.010 0.000 0.846 29 L CB -0.328 41.725 42.059 -0.010 0.000 1.111 29 L HN 0.551 nan 8.230 nan 0.000 0.475 30 P HA 0.086 nan 4.420 nan 0.000 0.271 30 P C -0.280 177.022 177.300 0.003 0.000 1.218 30 P CA -0.444 62.654 63.100 -0.003 0.000 0.780 30 P CB 0.902 32.598 31.700 -0.006 0.000 0.901 31 K N 1.339 121.744 120.400 0.008 0.000 2.217 31 K HA -0.024 4.296 4.320 0.000 0.000 0.202 31 K C 1.171 177.796 176.600 0.041 0.000 1.051 31 K CA 1.040 57.337 56.287 0.017 0.000 0.952 31 K CB 0.098 32.604 32.500 0.010 0.000 0.736 31 K HN 0.644 nan 8.250 nan 0.000 0.453 32 R N -0.822 119.706 120.500 0.046 0.000 2.707 32 R HA 0.550 4.890 4.340 0.000 0.000 0.272 32 R C -1.069 175.252 176.300 0.035 0.000 1.011 32 R CA -0.769 55.379 56.100 0.080 0.000 0.893 32 R CB 1.448 31.832 30.300 0.141 0.000 1.233 32 R HN -0.287 nan 8.270 nan 0.000 0.464 33 V N 1.287 121.206 119.914 0.008 0.000 2.823 33 V HA 0.445 4.565 4.120 0.000 0.000 0.312 33 V C -0.463 175.613 176.094 -0.031 0.000 1.072 33 V CA -0.960 61.330 62.300 -0.017 0.000 0.937 33 V CB 2.181 33.985 31.823 -0.031 0.000 1.013 33 V HN 0.653 nan 8.190 nan 0.000 0.430 34 K N 4.268 124.653 120.400 -0.026 0.000 2.334 34 K HA 0.534 4.854 4.320 0.000 0.000 0.265 34 K C -1.057 175.520 176.600 -0.038 0.000 1.039 34 K CA -0.370 55.899 56.287 -0.030 0.000 0.920 34 K CB 0.781 33.271 32.500 -0.017 0.000 1.160 34 K HN 0.610 nan 8.250 nan 0.000 0.451 35 I N 4.308 124.850 120.570 -0.047 0.000 2.342 35 I HA 0.131 4.301 4.170 0.000 0.000 0.291 35 I C -0.078 176.019 176.117 -0.033 0.000 1.010 35 I CA -0.904 60.373 61.300 -0.039 0.000 1.308 35 I CB 1.593 39.566 38.000 -0.045 0.000 1.400 35 I HN 0.121 nan 8.210 nan 0.000 0.488 36 V N 5.665 125.570 119.914 -0.016 0.000 2.347 36 V HA 0.175 4.295 4.120 0.000 0.000 0.280 36 V C 0.140 176.248 176.094 0.023 0.000 1.021 36 V CA -0.669 61.629 62.300 -0.003 0.000 0.847 36 V CB 1.287 33.111 31.823 0.002 0.000 0.990 36 V HN 0.644 nan 8.190 nan 0.000 0.444 37 E N 4.100 124.306 120.200 0.009 0.000 2.217 37 E HA 0.212 4.563 4.350 0.000 0.000 0.279 37 E C 0.481 177.123 176.600 0.070 0.000 1.068 37 E CA -0.162 56.253 56.400 0.026 0.000 0.882 37 E CB 1.317 31.016 29.700 -0.001 0.000 1.039 37 E HN 0.558 nan 8.360 nan 0.000 0.418 38 V N 2.507 122.482 119.914 0.102 0.000 3.483 38 V HA 0.392 4.512 4.120 0.000 0.000 0.301 38 V C 1.468 177.626 176.094 0.108 0.000 1.389 38 V CA 0.460 62.852 62.300 0.153 0.000 1.101 38 V CB 0.175 32.169 31.823 0.284 0.000 0.971 38 V HN 0.598 nan 8.190 nan 0.000 0.434 39 G N 2.465 111.307 108.800 0.070 0.000 2.545 39 G HA2 -0.164 3.796 3.960 0.000 0.000 0.217 39 G HA3 -0.164 3.796 3.960 0.000 0.000 0.217 39 G C 0.178 175.110 174.900 0.053 0.000 1.218 39 G CA 1.623 46.752 45.100 0.048 0.000 0.787 39 G HN 0.600 nan 8.290 nan 0.000 0.571 40 P HA -0.117 nan 4.420 nan 0.000 0.218 40 P C 1.563 178.898 177.300 0.060 0.000 1.146 40 P CA 1.121 64.261 63.100 0.067 0.000 0.813 40 P CB 0.090 31.843 31.700 0.088 0.000 0.778 41 R N -0.071 120.471 120.500 0.071 0.000 1.904 41 R HA 0.036 4.377 4.340 0.000 0.000 0.178 41 R C 1.940 178.272 176.300 0.053 0.000 1.718 41 R CA 0.755 56.892 56.100 0.062 0.000 1.331 41 R CB -1.207 29.141 30.300 0.079 0.000 1.089 41 R HN -0.152 nan 8.270 nan 0.000 0.479 42 D N -0.064 120.384 120.400 0.081 0.000 2.149 42 D HA -0.133 4.507 4.640 0.000 0.000 0.194 42 D C 1.550 177.881 176.300 0.053 0.000 1.001 42 D CA 1.957 56.011 54.000 0.090 0.000 0.849 42 D CB -0.533 40.399 40.800 0.219 0.000 0.939 42 D HN 0.484 nan 8.370 nan 0.000 0.449 43 G N 0.195 109.021 108.800 0.043 0.000 2.556 43 G HA2 -0.191 3.770 3.960 0.000 0.000 0.215 43 G HA3 -0.191 3.770 3.960 0.000 0.000 0.215 43 G C 1.571 176.473 174.900 0.003 0.000 1.258 43 G CA 0.705 45.809 45.100 0.006 0.000 0.811 43 G HN 0.287 nan 8.290 nan 0.000 0.557 44 L N 0.850 122.079 121.223 0.011 0.000 2.021 44 L HA -0.181 4.159 4.340 0.000 0.000 0.215 44 L C 2.942 179.814 176.870 0.004 0.000 1.074 44 L CA 2.304 57.146 54.840 0.004 0.000 0.760 44 L CB -0.941 41.125 42.059 0.012 0.000 0.889 44 L HN 0.464 nan 8.230 nan 0.000 0.433 45 Q N -0.487 119.320 119.800 0.012 0.000 2.197 45 Q HA -0.224 4.116 4.340 0.000 0.000 0.207 45 Q C 0.607 176.613 176.000 0.009 0.000 0.984 45 Q CA 1.911 57.721 55.803 0.012 0.000 0.869 45 Q CB -0.038 28.707 28.738 0.012 0.000 0.906 45 Q HN 0.560 nan 8.270 nan 0.000 0.426 46 N N 0.825 119.529 118.700 0.007 0.000 2.451 46 N HA 0.091 4.831 4.740 0.000 0.000 0.264 46 N C -1.365 174.140 175.510 -0.009 0.000 1.167 46 N CA -0.088 52.964 53.050 0.004 0.000 0.898 46 N CB 0.747 39.242 38.487 0.013 0.000 1.176 46 N HN 0.117 nan 8.380 nan 0.000 0.507 47 E N 0.518 120.711 120.200 -0.011 0.000 2.195 47 E HA 0.299 4.649 4.350 0.000 0.000 0.271 47 E C 0.579 177.168 176.600 -0.018 0.000 0.923 47 E CA -0.649 55.740 56.400 -0.019 0.000 0.790 47 E CB 0.796 30.481 29.700 -0.025 0.000 1.155 47 E HN -0.210 nan 8.360 nan 0.000 0.402 48 K N 1.976 122.364 120.400 -0.021 0.000 1.977 48 K HA -0.128 4.193 4.320 0.000 0.000 0.231 48 K C 0.156 176.744 176.600 -0.019 0.000 1.040 48 K CA 1.481 57.756 56.287 -0.020 0.000 1.029 48 K CB -0.747 31.740 32.500 -0.022 0.000 0.737 48 K HN 0.597 nan 8.250 nan 0.000 0.446 49 N N 1.976 120.661 118.700 -0.025 0.000 2.497 49 N HA 0.104 4.844 4.740 0.000 0.000 0.271 49 N C 0.703 176.196 175.510 -0.028 0.000 1.142 49 N CA -0.061 52.974 53.050 -0.026 0.000 0.965 49 N CB 0.705 39.174 38.487 -0.031 0.000 1.077 49 N HN 0.308 nan 8.380 nan 0.000 0.462 50 I N -0.986 119.570 120.570 -0.024 0.000 3.432 50 I HA 0.533 4.703 4.170 0.000 0.000 0.291 50 I C 0.211 176.310 176.117 -0.030 0.000 1.127 50 I CA -0.863 60.423 61.300 -0.024 0.000 0.962 50 I CB 0.818 38.807 38.000 -0.018 0.000 1.550 50 I HN 0.283 nan 8.210 nan 0.000 0.736 51 V N -0.780 119.117 119.914 -0.027 0.000 3.181 51 V HA 0.609 4.729 4.120 0.000 0.000 0.308 51 V C -0.032 176.053 176.094 -0.016 0.000 1.214 51 V CA -0.349 61.935 62.300 -0.028 0.000 1.053 51 V CB 0.972 32.773 31.823 -0.036 0.000 1.069 51 V HN 1.064 nan 8.190 nan 0.000 0.441 52 S N 0.256 115.953 115.700 -0.006 0.000 2.592 52 S HA 0.260 4.730 4.470 0.000 0.000 0.271 52 S C 0.976 175.585 174.600 0.015 0.000 1.326 52 S CA 0.503 58.705 58.200 0.004 0.000 1.024 52 S CB 1.008 64.217 63.200 0.015 0.000 0.921 52 S HN 0.996 nan 8.310 nan 0.000 0.527 53 T N 3.134 117.691 114.554 0.005 0.000 2.746 53 T HA 0.000 4.351 4.350 0.000 0.000 0.267 53 T C -0.754 173.964 174.700 0.031 0.000 1.039 53 T CA 1.521 63.624 62.100 0.006 0.000 1.142 53 T CB -1.407 67.453 68.868 -0.014 0.000 0.866 53 T HN 0.712 nan 8.240 nan 0.000 0.444 54 P HA -0.082 nan 4.420 nan 0.000 0.217 54 P C 1.804 179.160 177.300 0.093 0.000 1.148 54 P CA 0.894 64.024 63.100 0.050 0.000 0.828 54 P CB -0.264 31.462 31.700 0.044 0.000 0.783 55 V N 0.087 120.087 119.914 0.143 0.000 2.323 55 V HA -0.170 3.950 4.120 0.000 0.000 0.244 55 V C 2.415 178.660 176.094 0.252 0.000 1.041 55 V CA 1.796 64.271 62.300 0.291 0.000 1.025 55 V CB -1.044 30.948 31.823 0.281 0.000 0.656 55 V HN -0.043 nan 8.190 nan 0.000 0.451 56 K N 0.153 120.637 120.400 0.140 0.000 2.044 56 K HA -0.158 4.162 4.320 0.000 0.000 0.210 56 K C 2.015 178.680 176.600 0.109 0.000 1.049 56 K CA 2.417 58.770 56.287 0.110 0.000 0.927 56 K CB -0.479 32.055 32.500 0.056 0.000 0.713 56 K HN 0.546 nan 8.250 nan 0.000 0.443 57 I N 1.013 121.632 120.570 0.081 0.000 2.454 57 I HA -0.263 3.907 4.170 0.000 0.000 0.254 57 I C 2.507 178.665 176.117 0.068 0.000 1.156 57 I CA 1.037 62.376 61.300 0.065 0.000 1.433 57 I CB -0.199 37.823 38.000 0.036 0.000 1.082 57 I HN 0.188 nan 8.210 nan 0.000 0.432 58 K N 1.143 121.583 120.400 0.066 0.000 1.991 58 K HA -0.201 4.119 4.320 0.000 0.000 0.207 58 K C 2.198 178.800 176.600 0.003 0.000 1.045 58 K CA 1.245 57.519 56.287 -0.022 0.000 0.937 58 K CB -0.169 32.248 32.500 -0.139 0.000 0.720 58 K HN 0.059 nan 8.250 nan 0.000 0.438 59 L N 2.130 123.440 121.223 0.146 0.000 1.963 59 L HA -0.227 4.113 4.340 0.000 0.000 0.220 59 L C 2.036 178.973 176.870 0.112 0.000 1.076 59 L CA 1.804 56.759 54.840 0.193 0.000 0.772 59 L CB -0.682 41.535 42.059 0.263 0.000 0.892 59 L HN 0.328 nan 8.230 nan 0.000 0.435 60 I N -0.237 120.408 120.570 0.124 0.000 2.185 60 I HA -0.353 3.817 4.170 0.000 0.000 0.246 60 I C 2.074 178.275 176.117 0.139 0.000 1.088 60 I CA 1.648 63.034 61.300 0.143 0.000 1.347 60 I CB -0.570 37.539 38.000 0.182 0.000 1.041 60 I HN 0.390 nan 8.210 nan 0.000 0.415 61 D N 0.230 120.707 120.400 0.129 0.000 2.144 61 D HA -0.148 4.492 4.640 0.000 0.000 0.200 61 D C 2.275 178.593 176.300 0.030 0.000 0.978 61 D CA 1.217 55.311 54.000 0.156 0.000 0.833 61 D CB -0.107 40.787 40.800 0.157 0.000 0.961 61 D HN 0.298 nan 8.370 nan 0.000 0.470 62 M N -0.129 119.471 119.600 -0.000 0.000 2.067 62 M HA -0.109 4.371 4.480 0.000 0.000 0.260 62 M C 2.204 178.463 176.300 -0.069 0.000 1.069 62 M CA 1.048 56.326 55.300 -0.037 0.000 1.117 62 M CB -0.159 32.423 32.600 -0.029 0.000 1.334 62 M HN -0.001 nan 8.290 nan 0.000 0.407 63 L N -0.707 120.490 121.223 -0.043 0.000 2.043 63 L HA -0.250 4.090 4.340 0.000 0.000 0.212 63 L C 2.494 179.261 176.870 -0.172 0.000 1.075 63 L CA 1.268 56.066 54.840 -0.070 0.000 0.752 63 L CB -0.885 41.159 42.059 -0.025 0.000 0.891 63 L HN 0.289 nan 8.230 nan 0.000 0.432 64 S N -0.403 115.140 115.700 -0.261 0.000 2.383 64 S HA -0.201 4.269 4.470 0.000 0.000 0.229 64 S C 1.723 175.923 174.600 -0.667 0.000 1.030 64 S CA 1.393 59.253 58.200 -0.565 0.000 1.002 64 S CB -0.280 62.334 63.200 -0.976 0.000 0.829 64 S HN 0.507 nan 8.310 nan 0.000 0.467 65 E N 0.929 120.830 120.200 -0.498 0.000 2.435 65 E HA 0.150 4.501 4.350 0.000 0.000 0.195 65 E C 1.997 178.513 176.600 -0.141 0.000 1.029 65 E CA 0.504 56.740 56.400 -0.273 0.000 0.865 65 E CB -0.101 29.533 29.700 -0.110 0.000 0.833 65 E HN 0.533 nan 8.360 nan 0.000 0.510 66 A N 0.460 123.199 122.820 -0.135 0.000 2.067 66 A HA 0.179 4.499 4.320 0.000 0.000 0.217 66 A C 1.866 179.399 177.584 -0.084 0.000 1.156 66 A CA 1.186 53.175 52.037 -0.080 0.000 0.683 66 A CB -0.023 18.940 19.000 -0.063 0.000 0.808 66 A HN 0.352 nan 8.150 nan 0.000 0.455 67 G N -2.110 106.617 108.800 -0.122 0.000 2.229 67 G HA2 -0.123 3.838 3.960 0.000 0.000 0.189 67 G HA3 -0.123 3.838 3.960 0.000 0.000 0.189 67 G C 0.027 174.859 174.900 -0.112 0.000 1.000 67 G CA -0.139 44.900 45.100 -0.101 0.000 0.663 67 G HN 0.237 nan 8.290 nan 0.000 0.493 68 L N 2.465 123.612 121.223 -0.127 0.000 2.615 68 L HA 0.106 4.446 4.340 0.000 0.000 0.284 68 L C 2.052 178.838 176.870 -0.140 0.000 1.237 68 L CA 1.682 56.448 54.840 -0.122 0.000 0.905 68 L CB 0.564 42.550 42.059 -0.121 0.000 1.149 68 L HN 0.569 nan 8.230 nan 0.000 0.499 69 S N 2.090 117.727 115.700 -0.106 0.000 2.562 69 S HA 0.115 4.585 4.470 0.000 0.000 0.221 69 S C 0.428 174.956 174.600 -0.119 0.000 0.975 69 S CA 0.035 58.181 58.200 -0.090 0.000 0.918 69 S CB 0.343 63.518 63.200 -0.042 0.000 0.772 69 S HN 0.504 nan 8.310 nan 0.000 0.531 70 V N 0.883 120.713 119.914 -0.140 0.000 2.781 70 V HA 0.499 4.620 4.120 0.000 0.000 0.289 70 V C -2.118 173.899 176.094 -0.130 0.000 1.275 70 V CA -1.013 61.198 62.300 -0.148 0.000 0.936 70 V CB 1.474 33.264 31.823 -0.054 0.000 1.074 70 V HN 0.382 nan 8.190 nan 0.000 0.444 71 I N 5.036 125.493 120.570 -0.188 0.000 2.389 71 I HA 0.487 4.658 4.170 0.000 0.000 0.288 71 I C 0.389 176.525 176.117 0.031 0.000 0.999 71 I CA -0.479 60.778 61.300 -0.072 0.000 1.129 71 I CB 2.045 39.996 38.000 -0.080 0.000 1.288 71 I HN 0.758 nan 8.210 nan 0.000 0.444 72 E N 5.362 125.610 120.200 0.081 0.000 1.999 72 E HA 0.051 4.401 4.350 0.000 0.000 0.296 72 E C 0.572 177.257 176.600 0.142 0.000 1.187 72 E CA -0.086 56.392 56.400 0.130 0.000 1.229 72 E CB 0.230 30.023 29.700 0.154 0.000 1.131 72 E HN 0.738 nan 8.360 nan 0.000 0.478 73 T N 1.189 115.849 114.554 0.178 0.000 2.238 73 T HA -0.281 4.069 4.350 0.000 0.000 0.209 73 T C 1.146 175.911 174.700 0.109 0.000 1.608 73 T CA 2.042 64.247 62.100 0.175 0.000 1.140 73 T CB -0.345 68.652 68.868 0.216 0.000 0.854 73 T HN 0.532 nan 8.240 nan 0.000 0.402 74 T N -1.530 113.075 114.554 0.086 0.000 2.529 74 T HA 0.539 4.890 4.350 0.000 0.000 0.224 74 T C -1.372 173.350 174.700 0.036 0.000 0.791 74 T CA 0.106 62.220 62.100 0.022 0.000 1.241 74 T CB 1.372 70.193 68.868 -0.078 0.000 1.554 74 T HN 0.364 nan 8.240 nan 0.000 0.491 75 S N 0.358 116.041 115.700 -0.029 0.000 2.441 75 S HA 0.314 4.784 4.470 0.000 0.000 0.187 75 S C -1.380 173.192 174.600 -0.046 0.000 0.917 75 S CA -0.619 57.605 58.200 0.040 0.000 1.078 75 S CB -0.933 62.297 63.200 0.050 0.000 1.379 75 S HN 0.499 nan 8.310 nan 0.000 0.399 76 F N 3.182 123.015 119.950 -0.196 0.000 2.494 76 F HA 0.212 4.740 4.527 0.000 0.000 0.314 76 F C 0.702 176.317 175.800 -0.309 0.000 1.275 76 F CA 0.488 58.101 58.000 -0.646 0.000 0.979 76 F CB 0.004 38.734 39.000 -0.449 0.000 1.332 76 F HN 0.330 nan 8.300 nan 0.000 0.638 77 V N 2.109 122.002 119.914 -0.035 0.000 3.040 77 V HA 0.503 4.624 4.120 0.000 0.000 0.312 77 V C -0.215 175.962 176.094 0.139 0.000 1.115 77 V CA -0.933 61.435 62.300 0.114 0.000 0.998 77 V CB 2.305 34.222 31.823 0.157 0.000 1.042 77 V HN 0.457 nan 8.190 nan 0.000 0.433 78 S N 5.026 120.759 115.700 0.054 0.000 2.670 78 S HA 0.137 4.607 4.470 0.000 0.000 0.308 78 S C -1.902 172.635 174.600 -0.105 0.000 1.232 78 S CA -0.191 57.951 58.200 -0.098 0.000 1.126 78 S CB 0.436 63.401 63.200 -0.391 0.000 0.897 78 S HN 0.748 nan 8.310 nan 0.000 0.508 79 P HA -0.134 nan 4.420 nan 0.000 0.223 79 P C 1.344 178.578 177.300 -0.110 0.000 1.144 79 P CA 0.826 63.897 63.100 -0.049 0.000 0.783 79 P CB 0.078 31.745 31.700 -0.054 0.000 0.771 80 K N -1.072 119.161 120.400 -0.278 0.000 2.077 80 K HA -0.201 4.120 4.320 0.000 0.000 0.213 80 K C 1.720 178.175 176.600 -0.242 0.000 1.051 80 K CA 1.610 57.646 56.287 -0.417 0.000 0.929 80 K CB -0.827 31.119 32.500 -0.922 0.000 0.715 80 K HN 0.391 nan 8.250 nan 0.000 0.451 81 W N -0.124 121.194 121.300 0.030 0.000 3.127 81 W HA 0.191 4.851 4.660 0.001 0.000 0.248 81 W C 0.960 177.488 176.519 0.016 0.000 1.058 81 W CA -0.469 56.888 57.345 0.021 0.000 1.783 81 W CB -0.639 28.836 29.460 0.025 0.000 1.030 81 W HN -0.240 nan 8.180 nan 0.000 0.653 82 V N 6.062 126.137 119.914 0.267 0.000 2.299 82 V HA 0.179 4.299 4.120 0.000 0.000 0.255 82 V C -0.949 175.195 176.094 0.083 0.000 1.100 82 V CA -1.587 60.806 62.300 0.155 0.000 0.938 82 V CB 0.931 32.849 31.823 0.159 0.000 1.139 82 V HN -0.214 nan 8.190 nan 0.000 0.490 83 P HA -0.074 nan 4.420 nan 0.000 0.221 83 P C 1.071 178.371 177.300 -0.001 0.000 1.155 83 P CA 0.779 63.887 63.100 0.014 0.000 0.812 83 P CB 0.511 32.217 31.700 0.010 0.000 0.801 84 Q N -0.821 118.985 119.800 0.009 0.000 2.308 84 Q HA -0.050 4.291 4.340 0.000 0.000 0.209 84 Q C 2.017 178.013 176.000 -0.008 0.000 0.985 84 Q CA 1.451 57.253 55.803 -0.002 0.000 0.881 84 Q CB -0.626 28.115 28.738 0.004 0.000 0.917 84 Q HN 0.268 nan 8.270 nan 0.000 0.443 85 M N -1.612 117.991 119.600 0.005 0.000 2.382 85 M HA 0.219 4.699 4.480 0.000 0.000 0.247 85 M C 1.747 178.021 176.300 -0.044 0.000 1.104 85 M CA 0.639 55.944 55.300 0.009 0.000 1.030 85 M CB -0.296 32.340 32.600 0.059 0.000 1.424 85 M HN 0.321 nan 8.290 nan 0.000 0.486 86 G N 2.404 111.159 108.800 -0.076 0.000 2.681 86 G HA2 -0.272 3.688 3.960 0.000 0.000 0.224 86 G HA3 -0.272 3.688 3.960 0.000 0.000 0.224 86 G C 0.642 175.276 174.900 -0.443 0.000 1.100 86 G CA 1.700 46.680 45.100 -0.200 0.000 0.743 86 G HN 0.622 nan 8.290 nan 0.000 0.612 87 D N -0.010 120.199 120.400 -0.317 0.000 2.460 87 D HA 0.105 4.745 4.640 0.000 0.000 0.229 87 D C 1.430 177.534 176.300 -0.326 0.000 1.170 87 D CA 0.101 53.914 54.000 -0.311 0.000 0.827 87 D CB -0.838 39.870 40.800 -0.154 0.000 0.973 87 D HN 0.592 nan 8.370 nan 0.000 0.496 88 H N -0.896 118.034 119.070 -0.234 0.000 2.321 88 H HA -0.168 4.389 4.556 0.000 0.000 0.295 88 H C 1.454 176.466 175.328 -0.526 0.000 1.102 88 H CA 2.063 57.835 56.048 -0.459 0.000 1.266 88 H CB -1.363 27.960 29.762 -0.731 0.000 1.363 88 H HN 0.029 nan 8.280 nan 0.000 0.492 89 T N 1.585 116.108 114.554 -0.052 0.000 2.622 89 T HA -0.189 4.161 4.350 0.000 0.000 0.266 89 T C 1.800 176.521 174.700 0.035 0.000 1.047 89 T CA 1.791 63.960 62.100 0.116 0.000 1.159 89 T CB -0.205 68.803 68.868 0.234 0.000 0.863 89 T HN 0.664 nan 8.240 nan 0.000 0.422 90 E N 1.516 121.701 120.200 -0.025 0.000 2.110 90 E HA -0.087 4.263 4.350 0.000 0.000 0.193 90 E C 2.379 178.965 176.600 -0.024 0.000 0.988 90 E CA 0.785 57.172 56.400 -0.022 0.000 0.804 90 E CB -1.198 28.477 29.700 -0.042 0.000 0.745 90 E HN 0.369 nan 8.360 nan 0.000 0.458 91 V N 1.751 121.637 119.914 -0.048 0.000 2.233 91 V HA -0.260 3.860 4.120 0.000 0.000 0.247 91 V C 2.551 178.640 176.094 -0.008 0.000 1.050 91 V CA 1.906 64.189 62.300 -0.028 0.000 1.010 91 V CB -0.680 31.118 31.823 -0.043 0.000 0.637 91 V HN 0.165 nan 8.190 nan 0.000 0.444 92 L N 0.042 121.264 121.223 -0.002 0.000 2.083 92 L HA -0.157 4.183 4.340 0.000 0.000 0.209 92 L C 2.355 179.234 176.870 0.015 0.000 1.083 92 L CA 1.934 56.799 54.840 0.041 0.000 0.752 92 L CB -0.739 41.411 42.059 0.153 0.000 0.899 92 L HN 0.261 nan 8.230 nan 0.000 0.433 93 K N -1.085 119.332 120.400 0.028 0.000 2.155 93 K HA 0.004 4.324 4.320 0.000 0.000 0.203 93 K C 1.983 178.572 176.600 -0.019 0.000 1.052 93 K CA 0.942 57.235 56.287 0.009 0.000 0.948 93 K CB -0.474 32.042 32.500 0.027 0.000 0.728 93 K HN 0.510 nan 8.250 nan 0.000 0.448 94 G N 2.811 111.601 108.800 -0.017 0.000 2.394 94 G HA2 -0.096 3.864 3.960 0.000 0.000 0.214 94 G HA3 -0.096 3.864 3.960 0.000 0.000 0.214 94 G C 0.957 175.838 174.900 -0.032 0.000 1.176 94 G CA 0.336 45.424 45.100 -0.020 0.000 0.786 94 G HN 0.367 nan 8.290 nan 0.000 0.533 95 I N -0.912 119.634 120.570 -0.040 0.000 3.141 95 I HA 0.097 4.267 4.170 0.000 0.000 0.295 95 I C -0.308 175.752 176.117 -0.097 0.000 1.252 95 I CA -0.047 61.222 61.300 -0.051 0.000 1.406 95 I CB 0.357 38.290 38.000 -0.111 0.000 1.333 95 I HN 0.118 nan 8.210 nan 0.000 0.594 96 Q N 3.498 123.279 119.800 -0.031 0.000 2.243 96 Q HA 0.361 4.701 4.340 0.000 0.000 0.252 96 Q C -1.003 174.915 176.000 -0.137 0.000 0.909 96 Q CA -0.946 54.795 55.803 -0.103 0.000 0.922 96 Q CB 1.354 30.024 28.738 -0.114 0.000 1.215 96 Q HN 0.415 nan 8.270 nan 0.000 0.427 97 K N 3.077 123.349 120.400 -0.214 0.000 2.257 97 K HA 0.280 4.600 4.320 0.000 0.000 0.270 97 K C -0.771 175.846 176.600 0.028 0.000 1.098 97 K CA -0.140 56.078 56.287 -0.115 0.000 0.943 97 K CB -0.017 32.414 32.500 -0.114 0.000 1.316 97 K HN 0.376 nan 8.250 nan 0.000 0.447 98 F N 2.751 122.832 119.950 0.218 0.000 2.410 98 F HA 0.238 4.766 4.527 0.000 0.000 0.334 98 F C -1.432 174.462 175.800 0.157 0.000 1.134 98 F CA -2.358 55.746 58.000 0.173 0.000 1.227 98 F CB -0.168 38.940 39.000 0.180 0.000 1.194 98 F HN 0.281 nan 8.300 nan 0.000 0.571 99 P HA 0.184 nan 4.420 nan 0.000 0.267 99 P C 0.667 178.061 177.300 0.156 0.000 1.209 99 P CA 0.976 64.173 63.100 0.161 0.000 0.763 99 P CB 0.519 32.286 31.700 0.112 0.000 0.816 100 G N 3.282 112.157 108.800 0.125 0.000 2.304 100 G HA2 -0.286 3.675 3.960 0.000 0.000 0.252 100 G HA3 -0.286 3.675 3.960 0.000 0.000 0.252 100 G C 0.305 175.250 174.900 0.074 0.000 1.014 100 G CA -0.259 44.895 45.100 0.090 0.000 0.619 100 G HN 0.518 nan 8.290 nan 0.000 0.525 101 I N 2.138 122.767 120.570 0.099 0.000 2.452 101 I HA 0.141 4.311 4.170 0.000 0.000 0.287 101 I C 0.346 176.405 176.117 -0.097 0.000 1.079 101 I CA -0.075 61.192 61.300 -0.055 0.000 1.387 101 I CB 0.452 38.377 38.000 -0.126 0.000 1.404 101 I HN 0.189 nan 8.210 nan 0.000 0.522 102 N N 6.411 125.015 118.700 -0.160 0.000 2.434 102 N HA 0.261 5.001 4.740 0.000 0.000 0.272 102 N C -1.236 174.172 175.510 -0.170 0.000 1.040 102 N CA -0.447 52.576 53.050 -0.045 0.000 0.956 102 N CB 0.906 39.405 38.487 0.019 0.000 1.108 102 N HN 0.469 nan 8.380 nan 0.000 0.481 103 Y N 2.045 122.397 120.300 0.086 0.000 2.726 103 Y HA 0.256 4.806 4.550 0.000 0.000 0.367 103 Y C -1.891 174.071 175.900 0.104 0.000 1.038 103 Y CA -1.983 56.173 58.100 0.094 0.000 1.174 103 Y CB 0.168 38.688 38.460 0.100 0.000 1.265 103 Y HN 0.417 nan 8.280 nan 0.000 0.622 104 P HA 0.136 nan 4.420 nan 0.000 0.271 104 P C -0.535 176.890 177.300 0.208 0.000 1.244 104 P CA 0.126 63.336 63.100 0.183 0.000 0.793 104 P CB 1.998 33.792 31.700 0.157 0.000 0.984 105 V N -2.525 117.518 119.914 0.215 0.000 2.891 105 V HA 0.304 4.424 4.120 0.000 0.000 0.304 105 V C -0.103 176.144 176.094 0.254 0.000 1.171 105 V CA -1.267 61.185 62.300 0.254 0.000 0.943 105 V CB 1.001 33.055 31.823 0.385 0.000 1.037 105 V HN 0.203 nan 8.190 nan 0.000 0.427 106 L N 2.852 124.214 121.223 0.232 0.000 2.472 106 L HA 0.589 4.929 4.340 0.000 0.000 0.273 106 L C 1.088 178.117 176.870 0.266 0.000 1.254 106 L CA 1.528 56.502 54.840 0.222 0.000 0.823 106 L CB 0.338 42.484 42.059 0.146 0.000 1.096 106 L HN 1.212 nan 8.230 nan 0.000 0.521 107 T N -3.288 111.428 114.554 0.269 0.000 3.583 107 T HA 0.246 4.596 4.350 0.000 0.000 0.274 107 T C -2.011 172.885 174.700 0.326 0.000 0.698 107 T CA -0.809 61.456 62.100 0.275 0.000 1.262 107 T CB 0.869 69.909 68.868 0.287 0.000 1.000 107 T HN 0.484 nan 8.240 nan 0.000 0.528 108 P HA -0.000 nan 4.420 nan 0.000 0.231 108 P C -0.079 177.424 177.300 0.338 0.000 1.158 108 P CA 0.734 64.080 63.100 0.411 0.000 0.763 108 P CB -0.143 31.797 31.700 0.399 0.000 0.805 109 N N -2.702 116.162 118.700 0.274 0.000 3.046 109 N HA 0.073 4.813 4.740 0.000 0.000 0.243 109 N C 0.174 175.801 175.510 0.194 0.000 1.452 109 N CA -0.878 52.298 53.050 0.210 0.000 0.882 109 N CB -0.082 38.505 38.487 0.167 0.000 1.425 109 N HN -0.321 nan 8.380 nan 0.000 0.517 110 L N 0.445 121.754 121.223 0.143 0.000 2.079 110 L HA 0.052 4.393 4.340 0.000 0.000 0.210 110 L C 2.109 179.075 176.870 0.161 0.000 1.081 110 L CA 1.894 56.812 54.840 0.130 0.000 0.752 110 L CB -0.583 41.518 42.059 0.070 0.000 0.896 110 L HN 0.851 nan 8.230 nan 0.000 0.433 111 K N -0.965 119.509 120.400 0.123 0.000 2.032 111 K HA -0.152 4.168 4.320 0.000 0.000 0.209 111 K C 1.996 178.650 176.600 0.090 0.000 1.048 111 K CA 1.504 57.850 56.287 0.098 0.000 0.927 111 K CB -0.639 31.909 32.500 0.081 0.000 0.712 111 K HN 0.470 nan 8.250 nan 0.000 0.441 112 G N 0.647 109.514 108.800 0.110 0.000 2.421 112 G HA2 -0.293 3.668 3.960 0.000 0.000 0.216 112 G HA3 -0.293 3.668 3.960 0.000 0.000 0.216 112 G C 1.354 176.235 174.900 -0.032 0.000 1.171 112 G CA 0.779 45.922 45.100 0.071 0.000 0.775 112 G HN 0.434 nan 8.290 nan 0.000 0.543 113 F N 1.706 121.617 119.950 -0.065 0.000 2.091 113 F HA -0.104 4.424 4.527 0.000 0.000 0.299 113 F C 2.634 178.330 175.800 -0.172 0.000 1.103 113 F CA 2.254 60.186 58.000 -0.115 0.000 1.228 113 F CB -0.235 38.752 39.000 -0.022 0.000 0.984 113 F HN 0.273 nan 8.300 nan 0.000 0.477 114 E N 0.240 120.492 120.200 0.086 0.000 2.097 114 E HA -0.255 4.096 4.350 0.000 0.000 0.196 114 E C 2.343 178.817 176.600 -0.209 0.000 1.000 114 E CA 1.239 57.627 56.400 -0.020 0.000 0.804 114 E CB -0.462 29.284 29.700 0.077 0.000 0.740 114 E HN 0.550 nan 8.360 nan 0.000 0.454 115 A N 1.064 123.747 122.820 -0.228 0.000 1.929 115 A HA -0.003 4.317 4.320 0.000 0.000 0.216 115 A C 2.325 179.513 177.584 -0.660 0.000 1.176 115 A CA 1.391 53.276 52.037 -0.253 0.000 0.628 115 A CB -0.426 18.540 19.000 -0.056 0.000 0.816 115 A HN 0.288 nan 8.150 nan 0.000 0.444 116 A N -0.343 121.732 122.820 -1.241 0.000 1.969 116 A HA 0.071 4.391 4.320 0.000 0.000 0.218 116 A C 2.142 179.240 177.584 -0.811 0.000 1.169 116 A CA 1.603 52.568 52.037 -1.788 0.000 0.635 116 A CB -0.754 17.353 19.000 -1.489 0.000 0.810 116 A HN 0.411 nan 8.150 nan 0.000 0.445 117 V N -0.037 119.448 119.914 -0.715 0.000 2.358 117 V HA -0.222 3.898 4.120 0.000 0.000 0.246 117 V C 2.994 178.924 176.094 -0.273 0.000 1.047 117 V CA 1.695 63.700 62.300 -0.492 0.000 1.035 117 V CB -1.563 29.973 31.823 -0.479 0.000 0.658 117 V HN 0.577 nan 8.190 nan 0.000 0.452 118 A N 0.786 123.462 122.820 -0.240 0.000 1.873 118 A HA -0.232 4.088 4.320 0.000 0.000 0.218 118 A C 2.399 179.953 177.584 -0.051 0.000 1.193 118 A CA 2.547 54.519 52.037 -0.108 0.000 0.629 118 A CB -1.084 17.876 19.000 -0.066 0.000 0.826 118 A HN 0.684 nan 8.150 nan 0.000 0.447 119 A N -2.113 120.696 122.820 -0.019 0.000 2.186 119 A HA 0.303 4.624 4.320 0.000 0.000 0.219 119 A C 1.969 179.574 177.584 0.034 0.000 1.159 119 A CA 1.622 53.718 52.037 0.098 0.000 0.680 119 A CB -1.096 18.117 19.000 0.356 0.000 0.787 119 A HN 2.178 nan 8.150 nan 0.000 0.467 120 G N -2.665 106.112 108.800 -0.038 0.000 2.134 120 G HA2 0.167 4.127 3.960 0.000 0.000 0.209 120 G HA3 0.167 4.127 3.960 0.000 0.000 0.209 120 G C 0.358 175.236 174.900 -0.037 0.000 0.993 120 G CA 0.214 45.291 45.100 -0.039 0.000 0.669 120 G HN 1.638 nan 8.290 nan 0.000 0.519 121 A N -0.102 122.680 122.820 -0.064 0.000 2.540 121 A HA 0.540 4.860 4.320 0.000 0.000 0.239 121 A C 1.151 178.708 177.584 -0.045 0.000 1.061 121 A CA 0.846 52.861 52.037 -0.037 0.000 0.758 121 A CB 0.343 19.285 19.000 -0.098 0.000 0.991 121 A HN 0.185 nan 8.150 nan 0.000 0.502 122 K N 0.822 121.231 120.400 0.015 0.000 2.537 122 K HA 0.249 4.570 4.320 0.000 0.000 0.206 122 K C -0.247 176.364 176.600 0.018 0.000 1.041 122 K CA 0.309 56.604 56.287 0.012 0.000 1.090 122 K CB 0.187 32.705 32.500 0.031 0.000 0.833 122 K HN 0.896 nan 8.250 nan 0.000 0.493 123 E N 0.121 120.342 120.200 0.034 0.000 2.745 123 E HA 0.088 4.438 4.350 0.000 0.000 0.306 123 E C -1.319 175.340 176.600 0.100 0.000 1.090 123 E CA -0.407 56.028 56.400 0.057 0.000 0.893 123 E CB 1.173 30.908 29.700 0.058 0.000 1.205 123 E HN -0.093 nan 8.360 nan 0.000 0.438 124 V N -0.229 119.770 119.914 0.141 0.000 3.204 124 V HA 0.888 5.008 4.120 0.000 0.000 0.316 124 V C -0.732 175.470 176.094 0.180 0.000 1.160 124 V CA -0.632 61.774 62.300 0.177 0.000 1.044 124 V CB 1.941 33.924 31.823 0.267 0.000 1.136 124 V HN 0.385 nan 8.190 nan 0.000 0.455 125 V N 2.113 122.144 119.914 0.193 0.000 2.612 125 V HA 0.499 4.619 4.120 0.000 0.000 0.301 125 V C -0.458 175.747 176.094 0.185 0.000 1.059 125 V CA -0.251 62.155 62.300 0.177 0.000 0.886 125 V CB 1.493 33.455 31.823 0.231 0.000 1.007 125 V HN 0.948 nan 8.190 nan 0.000 0.426 126 I N 2.772 123.375 120.570 0.054 0.000 2.460 126 I HA 0.857 5.027 4.170 0.000 0.000 0.298 126 I C -0.746 175.369 176.117 -0.003 0.000 0.989 126 I CA -0.518 60.761 61.300 -0.034 0.000 1.173 126 I CB 1.685 39.419 38.000 -0.444 0.000 1.338 126 I HN 0.573 nan 8.210 nan 0.000 0.456 127 F N 3.571 123.510 119.950 -0.019 0.000 2.563 127 F HA 1.009 5.536 4.527 0.000 0.000 0.316 127 F C -0.088 175.928 175.800 0.360 0.000 1.076 127 F CA -0.586 57.493 58.000 0.132 0.000 0.921 127 F CB 1.488 40.518 39.000 0.050 0.000 1.209 127 F HN 0.755 nan 8.300 nan 0.000 0.462 128 G N 0.677 109.599 108.800 0.202 0.000 3.107 128 G HA2 0.892 4.852 3.960 0.000 0.000 0.233 128 G HA3 0.892 4.852 3.960 0.000 0.000 0.233 128 G C -1.845 173.132 174.900 0.128 0.000 1.168 128 G CA -0.536 44.644 45.100 0.133 0.000 0.801 128 G HN 1.584 nan 8.290 nan 0.000 0.605 129 A N -2.462 120.397 122.820 0.065 0.000 2.583 129 A HA 0.729 5.050 4.320 0.000 0.000 0.292 129 A C 0.081 177.642 177.584 -0.038 0.000 1.045 129 A CA 0.581 52.596 52.037 -0.038 0.000 0.672 129 A CB 0.709 19.611 19.000 -0.163 0.000 1.283 129 A HN 2.095 nan 8.150 nan 0.000 0.419 130 A N 0.252 123.038 122.820 -0.058 0.000 2.302 130 A HA 0.539 4.859 4.320 0.000 0.000 0.219 130 A C 0.945 178.509 177.584 -0.033 0.000 1.243 130 A CA 1.123 53.140 52.037 -0.033 0.000 0.856 130 A CB -0.439 18.545 19.000 -0.028 0.000 0.893 130 A HN 1.538 nan 8.150 nan 0.000 0.491 131 S N -0.843 114.841 115.700 -0.027 0.000 2.501 131 S HA 0.411 4.882 4.470 0.000 0.000 0.301 131 S C 0.658 175.299 174.600 0.069 0.000 1.096 131 S CA -0.589 57.634 58.200 0.037 0.000 1.063 131 S CB 0.900 64.153 63.200 0.088 0.000 1.042 131 S HN 0.347 nan 8.310 nan 0.000 0.494 132 E N 3.000 123.232 120.200 0.052 0.000 2.057 132 E HA -0.004 4.346 4.350 0.000 0.000 0.190 132 E C 1.831 178.461 176.600 0.050 0.000 0.969 132 E CA 0.791 57.202 56.400 0.019 0.000 0.812 132 E CB -0.355 29.341 29.700 -0.007 0.000 0.777 132 E HN 0.563 nan 8.360 nan 0.000 0.455 133 L N 0.725 121.997 121.223 0.081 0.000 1.956 133 L HA -0.177 4.163 4.340 0.000 0.000 0.216 133 L C 2.404 179.356 176.870 0.138 0.000 1.073 133 L CA 1.547 56.420 54.840 0.055 0.000 0.762 133 L CB -1.215 40.899 42.059 0.091 0.000 0.889 133 L HN 0.103 nan 8.230 nan 0.000 0.433 134 F N 0.050 120.140 119.950 0.233 0.000 2.214 134 F HA -0.329 4.198 4.527 0.000 0.000 0.302 134 F C 2.300 178.189 175.800 0.149 0.000 1.063 134 F CA 2.093 60.286 58.000 0.323 0.000 1.319 134 F CB -0.413 38.669 39.000 0.136 0.000 1.046 134 F HN 0.082 nan 8.300 nan 0.000 0.505 135 T N -0.171 114.509 114.554 0.211 0.000 2.814 135 T HA -0.100 4.250 4.350 0.000 0.000 0.254 135 T C 1.931 176.602 174.700 -0.048 0.000 1.037 135 T CA 1.129 63.267 62.100 0.064 0.000 1.143 135 T CB -0.085 68.784 68.868 0.002 0.000 0.866 135 T HN 0.166 nan 8.240 nan 0.000 0.431 136 K N 1.214 121.577 120.400 -0.061 0.000 1.977 136 K HA -0.106 4.215 4.320 0.000 0.000 0.218 136 K C 2.358 178.880 176.600 -0.130 0.000 1.051 136 K CA 1.458 57.686 56.287 -0.098 0.000 0.953 136 K CB -0.163 32.276 32.500 -0.103 0.000 0.727 136 K HN 0.153 nan 8.250 nan 0.000 0.445 137 K N 0.649 120.940 120.400 -0.182 0.000 2.286 137 K HA -0.163 4.158 4.320 0.000 0.000 0.203 137 K C 1.295 177.795 176.600 -0.166 0.000 1.045 137 K CA 1.019 57.176 56.287 -0.217 0.000 0.935 137 K CB -0.146 32.117 32.500 -0.394 0.000 0.737 137 K HN 0.163 nan 8.250 nan 0.000 0.460 138 N N -0.445 118.156 118.700 -0.166 0.000 2.718 138 N HA 0.107 4.848 4.740 0.000 0.000 0.298 138 N C -0.413 175.046 175.510 -0.085 0.000 1.369 138 N CA -0.615 52.349 53.050 -0.143 0.000 0.839 138 N CB 0.440 38.803 38.487 -0.206 0.000 1.108 138 N HN -0.221 nan 8.380 nan 0.000 0.489 139 I N 2.712 123.276 120.570 -0.009 0.000 3.311 139 I HA -0.164 4.006 4.170 0.000 0.000 0.304 139 I C -0.344 175.738 176.117 -0.058 0.000 1.245 139 I CA 0.509 61.807 61.300 -0.003 0.000 1.369 139 I CB -2.084 35.916 38.000 0.001 0.000 1.433 139 I HN 0.369 nan 8.210 nan 0.000 0.525 140 N N 7.578 126.241 118.700 -0.062 0.000 2.278 140 N HA 0.017 4.757 4.740 0.000 0.000 0.287 140 N C 0.299 175.768 175.510 -0.068 0.000 1.374 140 N CA 0.439 53.450 53.050 -0.066 0.000 1.007 140 N CB 0.136 38.596 38.487 -0.046 0.000 1.428 140 N HN 0.886 nan 8.380 nan 0.000 0.489 141 C N -1.141 118.106 119.300 -0.088 0.000 3.127 141 C HA 0.449 4.910 4.460 0.000 0.000 0.306 141 C C -0.244 174.674 174.990 -0.119 0.000 1.339 141 C CA -0.997 57.958 59.018 -0.104 0.000 1.171 141 C CB 0.588 28.249 27.740 -0.131 0.000 1.443 141 C HN 0.555 nan 8.230 nan 0.000 0.416 142 S N -0.104 115.511 115.700 -0.141 0.000 2.648 142 S HA 0.732 5.202 4.470 0.000 0.000 0.305 142 S C 0.626 175.083 174.600 -0.238 0.000 1.094 142 S CA -0.441 57.669 58.200 -0.151 0.000 0.983 142 S CB 1.053 64.182 63.200 -0.120 0.000 1.101 142 S HN 0.880 nan 8.310 nan 0.000 0.514 143 I N 0.567 120.980 120.570 -0.261 0.000 2.208 143 I HA -0.156 4.014 4.170 0.000 0.000 0.245 143 I C 2.619 178.329 176.117 -0.678 0.000 1.097 143 I CA 1.748 62.773 61.300 -0.458 0.000 1.363 143 I CB -0.319 37.464 38.000 -0.361 0.000 1.051 143 I HN 0.780 nan 8.210 nan 0.000 0.413 144 E N 0.753 120.744 120.200 -0.349 0.000 2.274 144 E HA -0.169 4.181 4.350 0.000 0.000 0.194 144 E C 1.912 178.442 176.600 -0.117 0.000 0.996 144 E CA 0.905 57.210 56.400 -0.158 0.000 0.840 144 E CB 0.125 29.814 29.700 -0.018 0.000 0.772 144 E HN 0.405 nan 8.360 nan 0.000 0.491 145 E N -0.739 119.350 120.200 -0.186 0.000 2.051 145 E HA -0.113 4.238 4.350 0.000 0.000 0.189 145 E C 1.987 178.443 176.600 -0.240 0.000 0.979 145 E CA 1.043 57.350 56.400 -0.155 0.000 0.803 145 E CB -0.005 29.610 29.700 -0.141 0.000 0.761 145 E HN 0.297 nan 8.360 nan 0.000 0.451 146 S N 0.560 116.025 115.700 -0.392 0.000 2.402 146 S HA -0.213 4.257 4.470 0.000 0.000 0.233 146 S C 1.876 176.110 174.600 -0.611 0.000 1.030 146 S CA 1.002 58.817 58.200 -0.642 0.000 1.003 146 S CB -0.834 61.986 63.200 -0.634 0.000 0.813 146 S HN 0.255 nan 8.310 nan 0.000 0.477 147 F N 2.067 121.861 119.950 -0.260 0.000 2.134 147 F HA -0.115 4.412 4.527 0.001 0.000 0.299 147 F C 3.153 178.917 175.800 -0.060 0.000 1.097 147 F CA 1.186 59.138 58.000 -0.081 0.000 1.264 147 F CB -0.322 38.639 39.000 -0.064 0.000 1.001 147 F HN 0.282 nan 8.300 nan 0.000 0.479 148 Q N 0.130 119.988 119.800 0.096 0.000 2.124 148 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 148 Q C 2.169 178.166 176.000 -0.003 0.000 0.977 148 Q CA 1.156 56.983 55.803 0.040 0.000 0.850 148 Q CB -0.218 28.523 28.738 0.006 0.000 0.901 148 Q HN 0.477 nan 8.270 nan 0.000 0.429 149 R N 0.061 120.492 120.500 -0.115 0.000 2.070 149 R HA -0.091 4.250 4.340 0.000 0.000 0.233 149 R C 2.163 178.455 176.300 -0.013 0.000 1.137 149 R CA 1.450 57.464 56.100 -0.143 0.000 0.945 149 R CB -0.423 29.686 30.300 -0.319 0.000 0.845 149 R HN 0.244 nan 8.270 nan 0.000 0.430 150 F N 1.093 121.124 119.950 0.136 0.000 2.161 150 F HA -0.242 4.285 4.527 0.000 0.000 0.300 150 F C 2.221 178.081 175.800 0.100 0.000 1.089 150 F CA 0.885 58.987 58.000 0.169 0.000 1.282 150 F CB -0.313 38.891 39.000 0.340 0.000 1.010 150 F HN 0.111 nan 8.300 nan 0.000 0.485 151 D N 0.567 121.125 120.400 0.263 0.000 2.133 151 D HA -0.260 4.380 4.640 0.000 0.000 0.192 151 D C 2.182 178.516 176.300 0.057 0.000 1.001 151 D CA 1.616 55.695 54.000 0.131 0.000 0.844 151 D CB -0.248 40.601 40.800 0.082 0.000 0.944 151 D HN 0.179 nan 8.370 nan 0.000 0.447 152 A N 0.351 123.197 122.820 0.043 0.000 1.859 152 A HA -0.242 4.079 4.320 0.000 0.000 0.218 152 A C 2.484 180.015 177.584 -0.088 0.000 1.209 152 A CA 2.119 54.148 52.037 -0.012 0.000 0.639 152 A CB -1.159 17.842 19.000 0.000 0.000 0.835 152 A HN 0.429 nan 8.150 nan 0.000 0.450 153 I N -0.660 119.859 120.570 -0.084 0.000 2.264 153 I HA -0.264 3.906 4.170 0.000 0.000 0.248 153 I C 2.463 178.383 176.117 -0.328 0.000 1.111 153 I CA 1.129 62.248 61.300 -0.302 0.000 1.382 153 I CB -0.402 37.531 38.000 -0.112 0.000 1.060 153 I HN 0.312 nan 8.210 nan 0.000 0.418 154 L N 0.393 121.555 121.223 -0.101 0.000 2.046 154 L HA -0.226 4.114 4.340 0.000 0.000 0.208 154 L C 2.549 179.360 176.870 -0.097 0.000 1.077 154 L CA 1.504 56.304 54.840 -0.066 0.000 0.747 154 L CB -0.292 41.783 42.059 0.026 0.000 0.896 154 L HN 0.123 nan 8.230 nan 0.000 0.432 155 K N -0.364 119.981 120.400 -0.091 0.000 2.062 155 K HA -0.034 4.286 4.320 0.000 0.000 0.205 155 K C 2.103 178.636 176.600 -0.113 0.000 1.051 155 K CA 1.209 57.450 56.287 -0.077 0.000 0.941 155 K CB -0.421 32.049 32.500 -0.050 0.000 0.719 155 K HN 0.251 nan 8.250 nan 0.000 0.440 156 A N 0.972 123.669 122.820 -0.205 0.000 1.908 156 A HA -0.164 4.156 4.320 0.000 0.000 0.218 156 A C 2.344 179.803 177.584 -0.209 0.000 1.181 156 A CA 2.121 54.007 52.037 -0.252 0.000 0.627 156 A CB -1.003 17.702 19.000 -0.490 0.000 0.818 156 A HN 0.310 nan 8.150 nan 0.000 0.445 157 A N -0.652 121.971 122.820 -0.329 0.000 1.877 157 A HA -0.224 4.096 4.320 0.000 0.000 0.216 157 A C 2.075 179.681 177.584 0.036 0.000 1.186 157 A CA 1.631 53.650 52.037 -0.031 0.000 0.620 157 A CB -0.649 18.329 19.000 -0.037 0.000 0.822 157 A HN 0.651 nan 8.150 nan 0.000 0.443 158 Q N 0.004 119.792 119.800 -0.019 0.000 2.364 158 Q HA -0.060 4.280 4.340 0.000 0.000 0.207 158 Q C 2.023 178.024 176.000 0.003 0.000 0.970 158 Q CA 1.246 57.042 55.803 -0.010 0.000 0.888 158 Q CB -0.124 28.598 28.738 -0.027 0.000 0.951 158 Q HN 0.651 nan 8.270 nan 0.000 0.469 159 S N 0.294 116.000 115.700 0.010 0.000 2.461 159 S HA 0.048 4.518 4.470 0.000 0.000 0.228 159 S C 1.443 176.068 174.600 0.041 0.000 1.005 159 S CA 0.738 58.949 58.200 0.019 0.000 0.942 159 S CB 0.337 63.547 63.200 0.017 0.000 0.776 159 S HN 0.393 nan 8.310 nan 0.000 0.514 160 A N 1.205 124.068 122.820 0.072 0.000 2.594 160 A HA 0.480 4.800 4.320 0.000 0.000 0.287 160 A C 0.383 178.000 177.584 0.055 0.000 1.227 160 A CA -0.538 51.545 52.037 0.076 0.000 0.952 160 A CB -0.445 18.633 19.000 0.129 0.000 1.161 160 A HN 0.337 nan 8.150 nan 0.000 0.524 161 N N 0.120 118.842 118.700 0.036 0.000 2.586 161 N HA -0.163 4.578 4.740 0.000 0.000 0.282 161 N C -0.935 174.586 175.510 0.019 0.000 1.171 161 N CA 0.846 53.903 53.050 0.013 0.000 0.733 161 N CB -1.149 37.340 38.487 0.003 0.000 0.910 161 N HN 0.509 nan 8.380 nan 0.000 0.548 162 I N 1.476 122.066 120.570 0.034 0.000 2.531 162 I HA 0.123 4.293 4.170 0.000 0.000 0.283 162 I C 0.077 176.198 176.117 0.008 0.000 1.083 162 I CA -0.747 60.581 61.300 0.048 0.000 1.071 162 I CB 1.587 39.686 38.000 0.165 0.000 1.210 162 I HN 0.194 nan 8.210 nan 0.000 0.450 163 S N 4.047 119.689 115.700 -0.097 0.000 2.558 163 S HA 0.225 4.695 4.470 0.000 0.000 0.291 163 S C -0.069 174.491 174.600 -0.067 0.000 1.306 163 S CA -0.216 57.840 58.200 -0.239 0.000 1.056 163 S CB 0.801 63.656 63.200 -0.574 0.000 0.836 163 S HN 0.337 nan 8.310 nan 0.000 0.504 164 V N 3.975 123.891 119.914 0.004 0.000 2.531 164 V HA 0.478 4.598 4.120 0.000 0.000 0.301 164 V C 0.049 176.285 176.094 0.237 0.000 1.034 164 V CA -0.802 61.567 62.300 0.116 0.000 0.865 164 V CB 1.620 33.477 31.823 0.057 0.000 0.995 164 V HN 0.806 nan 8.190 nan 0.000 0.424 165 R N 3.022 123.634 120.500 0.187 0.000 2.393 165 R HA 0.742 5.082 4.340 0.000 0.000 0.310 165 R C 0.024 176.220 176.300 -0.173 0.000 0.968 165 R CA -0.222 55.902 56.100 0.041 0.000 0.867 165 R CB 1.693 32.020 30.300 0.044 0.000 1.124 165 R HN 0.872 nan 8.270 nan 0.000 0.450 166 G N 2.474 111.046 108.800 -0.379 0.000 2.400 166 G HA2 0.386 4.346 3.960 0.000 0.000 0.333 166 G HA3 0.386 4.346 3.960 0.000 0.000 0.333 166 G C -1.782 172.870 174.900 -0.414 0.000 1.143 166 G CA -0.414 44.274 45.100 -0.687 0.000 0.914 166 G HN 0.508 nan 8.290 nan 0.000 0.480 167 Y N 0.529 120.646 120.300 -0.305 0.000 2.352 167 Y HA 0.445 4.995 4.550 0.000 0.000 0.339 167 Y C -0.033 175.929 175.900 0.103 0.000 0.992 167 Y CA -0.437 57.628 58.100 -0.060 0.000 1.100 167 Y CB 2.669 41.157 38.460 0.047 0.000 1.192 167 Y HN 0.288 nan 8.280 nan 0.000 0.458 168 V N 3.884 123.956 119.914 0.263 0.000 2.276 168 V HA 0.195 4.315 4.120 0.000 0.000 0.268 168 V C 0.101 176.253 176.094 0.096 0.000 1.032 168 V CA -0.698 61.739 62.300 0.229 0.000 0.810 168 V CB 0.710 32.656 31.823 0.205 0.000 1.060 168 V HN 0.805 nan 8.190 nan 0.000 0.446 169 S N 2.295 118.022 115.700 0.045 0.000 2.584 169 S HA 0.165 4.636 4.470 0.000 0.000 0.270 169 S C 1.050 175.461 174.600 -0.315 0.000 1.346 169 S CA 0.610 58.713 58.200 -0.161 0.000 1.018 169 S CB 0.286 63.320 63.200 -0.276 0.000 0.899 169 S HN 1.095 nan 8.310 nan 0.000 0.542 170 C N 1.358 120.426 119.300 -0.387 0.000 4.417 170 C HA -0.182 4.278 4.460 0.000 0.000 0.284 170 C C 1.946 176.823 174.990 -0.188 0.000 1.379 170 C CA 0.251 59.058 59.018 -0.352 0.000 1.918 170 C CB -2.966 24.501 27.740 -0.455 0.000 1.280 170 C HN 0.999 nan 8.230 nan 0.000 0.783 171 A N -0.350 122.391 122.820 -0.132 0.000 1.908 171 A HA -0.024 4.296 4.320 0.000 0.000 0.218 171 A C 1.523 179.061 177.584 -0.077 0.000 1.181 171 A CA 2.047 54.039 52.037 -0.075 0.000 0.627 171 A CB -0.203 18.771 19.000 -0.043 0.000 0.818 171 A HN 0.781 nan 8.150 nan 0.000 0.445 172 L N -1.298 119.869 121.223 -0.093 0.000 2.872 172 L HA 0.463 4.803 4.340 0.000 0.000 0.245 172 L C 0.657 177.462 176.870 -0.108 0.000 1.211 172 L CA 0.165 54.953 54.840 -0.088 0.000 1.013 172 L CB -0.283 41.727 42.059 -0.082 0.000 1.326 172 L HN 0.541 nan 8.230 nan 0.000 0.525 173 G N -0.551 108.175 108.800 -0.122 0.000 2.321 173 G HA2 0.100 4.060 3.960 0.000 0.000 0.339 173 G HA3 0.100 4.060 3.960 0.000 0.000 0.339 173 G C -1.922 172.877 174.900 -0.168 0.000 1.518 173 G CA -0.553 44.470 45.100 -0.127 0.000 0.994 173 G HN -0.029 nan 8.290 nan 0.000 0.668 174 C N 2.832 122.049 119.300 -0.138 0.000 2.698 174 C HA 0.873 5.334 4.460 0.000 0.000 0.309 174 C C -1.303 173.608 174.990 -0.131 0.000 1.186 174 C CA -1.379 57.543 59.018 -0.161 0.000 1.474 174 C CB 1.789 29.483 27.740 -0.075 0.000 2.020 174 C HN 0.677 nan 8.230 nan 0.000 0.474 175 P HA -0.033 nan 4.420 nan 0.000 0.226 175 P C 0.606 177.839 177.300 -0.111 0.000 1.153 175 P CA 1.438 64.405 63.100 -0.221 0.000 0.777 175 P CB 0.148 31.632 31.700 -0.360 0.000 0.794 176 Y N 0.628 120.974 120.300 0.077 0.000 2.265 176 Y HA 0.130 4.680 4.550 0.000 0.000 0.290 176 Y C 2.684 178.609 175.900 0.042 0.000 1.137 176 Y CA 0.058 58.200 58.100 0.069 0.000 1.147 176 Y CB -0.337 38.175 38.460 0.087 0.000 1.104 176 Y HN -0.149 nan 8.280 nan 0.000 0.514 177 E N 0.445 120.770 120.200 0.208 0.000 2.285 177 E HA 0.126 4.476 4.350 0.000 0.000 0.194 177 E C 1.164 177.797 176.600 0.055 0.000 0.997 177 E CA 0.597 57.061 56.400 0.107 0.000 0.845 177 E CB 0.065 29.814 29.700 0.081 0.000 0.782 177 E HN 0.565 nan 8.360 nan 0.000 0.491 178 G N 1.982 110.802 108.800 0.034 0.000 2.496 178 G HA2 -0.299 3.661 3.960 0.000 0.000 0.243 178 G HA3 -0.299 3.661 3.960 0.000 0.000 0.243 178 G C -0.607 174.280 174.900 -0.023 0.000 1.176 178 G CA -0.314 44.787 45.100 0.001 0.000 0.940 178 G HN 0.140 nan 8.290 nan 0.000 0.573 179 K N 0.430 120.816 120.400 -0.023 0.000 2.527 179 K HA 0.275 4.595 4.320 0.000 0.000 0.278 179 K C -0.042 176.541 176.600 -0.028 0.000 0.981 179 K CA 0.390 56.658 56.287 -0.032 0.000 1.009 179 K CB 0.401 32.886 32.500 -0.024 0.000 0.895 179 K HN 0.336 nan 8.250 nan 0.000 0.493 180 I N 2.085 122.632 120.570 -0.039 0.000 2.411 180 I HA 0.033 4.203 4.170 0.000 0.000 0.284 180 I C 0.471 176.571 176.117 -0.028 0.000 1.012 180 I CA -0.413 60.866 61.300 -0.035 0.000 1.119 180 I CB 1.227 39.196 38.000 -0.052 0.000 1.261 180 I HN 0.562 nan 8.210 nan 0.000 0.448 181 S N 7.991 123.680 115.700 -0.018 0.000 2.552 181 S HA 0.140 4.610 4.470 0.000 0.000 0.289 181 S C -1.331 173.261 174.600 -0.014 0.000 1.304 181 S CA -0.496 57.695 58.200 -0.015 0.000 1.063 181 S CB 0.809 64.004 63.200 -0.008 0.000 0.848 181 S HN 0.383 nan 8.310 nan 0.000 0.499 182 P HA -0.111 nan 4.420 nan 0.000 0.216 182 P C 1.504 178.800 177.300 -0.007 0.000 1.153 182 P CA 1.812 64.904 63.100 -0.014 0.000 0.858 182 P CB -0.103 31.588 31.700 -0.015 0.000 0.789 183 A N -0.283 122.534 122.820 -0.005 0.000 1.896 183 A HA -0.335 3.985 4.320 0.000 0.000 0.220 183 A C 2.265 179.853 177.584 0.007 0.000 1.206 183 A CA 2.718 54.755 52.037 0.000 0.000 0.647 183 A CB -1.410 17.590 19.000 0.000 0.000 0.828 183 A HN 0.065 nan 8.150 nan 0.000 0.455 184 K N -0.402 120.001 120.400 0.005 0.000 1.991 184 K HA -0.100 4.220 4.320 0.000 0.000 0.212 184 K C 1.791 178.402 176.600 0.019 0.000 1.049 184 K CA 1.938 58.232 56.287 0.012 0.000 0.932 184 K CB -0.998 31.503 32.500 0.003 0.000 0.717 184 K HN 0.211 nan 8.250 nan 0.000 0.441 185 V N 1.065 120.984 119.914 0.009 0.000 2.317 185 V HA -0.328 3.792 4.120 0.000 0.000 0.251 185 V C 2.348 178.460 176.094 0.029 0.000 1.065 185 V CA 2.156 64.466 62.300 0.016 0.000 1.049 185 V CB -1.127 30.695 31.823 -0.002 0.000 0.651 185 V HN 0.494 nan 8.190 nan 0.000 0.450 186 A N -0.310 122.520 122.820 0.017 0.000 1.858 186 A HA -0.293 4.027 4.320 0.000 0.000 0.216 186 A C 2.329 179.931 177.584 0.029 0.000 1.190 186 A CA 2.040 54.085 52.037 0.014 0.000 0.617 186 A CB -0.621 18.380 19.000 0.001 0.000 0.827 186 A HN 0.627 nan 8.150 nan 0.000 0.443 187 E N -0.184 120.036 120.200 0.033 0.000 2.070 187 E HA -0.176 4.175 4.350 0.000 0.000 0.197 187 E C 1.875 178.514 176.600 0.065 0.000 1.004 187 E CA 1.861 58.285 56.400 0.041 0.000 0.805 187 E CB -0.170 29.557 29.700 0.045 0.000 0.744 187 E HN 0.331 nan 8.360 nan 0.000 0.451 188 V N 0.631 120.605 119.914 0.102 0.000 2.427 188 V HA -0.205 3.916 4.120 0.000 0.000 0.248 188 V C 2.388 178.570 176.094 0.147 0.000 1.051 188 V CA 2.066 64.466 62.300 0.167 0.000 1.048 188 V CB -0.692 31.219 31.823 0.146 0.000 0.666 188 V HN 0.346 nan 8.190 nan 0.000 0.456 189 T N -0.127 114.515 114.554 0.146 0.000 2.777 189 T HA -0.181 4.169 4.350 0.000 0.000 0.266 189 T C 2.001 176.801 174.700 0.166 0.000 1.040 189 T CA 1.721 63.931 62.100 0.185 0.000 1.141 189 T CB -0.197 68.726 68.868 0.092 0.000 0.868 189 T HN 0.362 nan 8.240 nan 0.000 0.444 190 K N 1.694 122.150 120.400 0.093 0.000 2.097 190 K HA -0.043 4.277 4.320 0.000 0.000 0.206 190 K C 2.075 178.736 176.600 0.103 0.000 1.049 190 K CA 1.451 57.793 56.287 0.091 0.000 0.933 190 K CB -0.239 32.286 32.500 0.041 0.000 0.717 190 K HN 0.084 nan 8.250 nan 0.000 0.442 191 K N 0.141 120.541 120.400 0.000 0.000 1.965 191 K HA -0.032 4.288 4.320 0.000 0.000 0.214 191 K C 1.863 178.431 176.600 -0.052 0.000 1.046 191 K CA 2.021 58.200 56.287 -0.181 0.000 0.944 191 K CB -0.919 31.237 32.500 -0.573 0.000 0.726 191 K HN 0.216 nan 8.250 nan 0.000 0.441 192 F N -0.403 119.495 119.950 -0.087 0.000 2.106 192 F HA -0.373 4.155 4.527 0.000 0.000 0.299 192 F C 2.259 178.080 175.800 0.035 0.000 1.082 192 F CA 1.553 59.553 58.000 -0.001 0.000 1.244 192 F CB -0.329 38.712 39.000 0.069 0.000 0.997 192 F HN 0.254 nan 8.300 nan 0.000 0.486 193 Y N 0.886 121.276 120.300 0.150 0.000 2.133 193 Y HA -0.306 4.244 4.550 0.000 0.000 0.287 193 Y C 2.727 178.651 175.900 0.040 0.000 1.134 193 Y CA 1.734 59.871 58.100 0.062 0.000 1.133 193 Y CB -0.472 38.008 38.460 0.034 0.000 0.987 193 Y HN 0.053 nan 8.280 nan 0.000 0.502 194 S N 0.045 115.765 115.700 0.033 0.000 2.419 194 S HA -0.237 4.233 4.470 0.000 0.000 0.233 194 S C 1.794 176.337 174.600 -0.095 0.000 1.016 194 S CA 1.547 59.704 58.200 -0.073 0.000 0.974 194 S CB -0.634 62.562 63.200 -0.006 0.000 0.786 194 S HN 0.563 nan 8.310 nan 0.000 0.492 195 M N 0.632 120.205 119.600 -0.045 0.000 2.254 195 M HA 0.188 4.668 4.480 0.000 0.000 0.265 195 M C 2.083 178.365 176.300 -0.030 0.000 1.066 195 M CA 1.394 56.683 55.300 -0.018 0.000 1.123 195 M CB -0.219 32.416 32.600 0.058 0.000 1.388 195 M HN 0.670 nan 8.290 nan 0.000 0.425 196 G N -1.172 107.590 108.800 -0.063 0.000 3.685 196 G HA2 -0.099 3.862 3.960 0.000 0.000 0.215 196 G HA3 -0.099 3.862 3.960 0.000 0.000 0.215 196 G C -0.060 174.810 174.900 -0.050 0.000 0.987 196 G CA -0.586 44.468 45.100 -0.076 0.000 0.884 196 G HN 0.361 nan 8.290 nan 0.000 0.406 197 C N 3.162 122.461 119.300 -0.001 0.000 2.155 197 C HA 0.204 4.665 4.460 0.000 0.000 0.396 197 C C 1.775 176.849 174.990 0.140 0.000 1.545 197 C CA 0.989 60.039 59.018 0.053 0.000 1.442 197 C CB -1.544 26.155 27.740 -0.069 0.000 2.553 197 C HN 0.608 nan 8.230 nan 0.000 0.598 198 Y N 0.284 120.573 120.300 -0.018 0.000 2.523 198 Y HA 0.321 4.872 4.550 0.001 0.000 0.279 198 Y C 0.638 176.610 175.900 0.120 0.000 1.139 198 Y CA 0.160 58.290 58.100 0.051 0.000 1.296 198 Y CB -0.298 38.173 38.460 0.018 0.000 1.045 198 Y HN 0.767 nan 8.280 nan 0.000 0.538 199 E N 0.487 120.410 120.200 -0.463 0.000 2.343 199 E HA 0.482 4.832 4.350 0.000 0.000 0.286 199 E C -2.127 174.268 176.600 -0.341 0.000 0.915 199 E CA -0.747 55.348 56.400 -0.509 0.000 0.784 199 E CB 1.305 30.441 29.700 -0.940 0.000 1.251 199 E HN 0.136 nan 8.360 nan 0.000 0.407 200 I N 3.134 123.573 120.570 -0.219 0.000 2.354 200 I HA 0.207 4.378 4.170 0.000 0.000 0.286 200 I C 0.057 176.052 176.117 -0.204 0.000 1.007 200 I CA -0.344 60.839 61.300 -0.195 0.000 1.167 200 I CB 1.716 39.682 38.000 -0.057 0.000 1.320 200 I HN 0.324 nan 8.210 nan 0.000 0.458 201 S N 7.254 122.769 115.700 -0.308 0.000 2.422 201 S HA 0.465 4.935 4.470 0.000 0.000 0.283 201 S C -0.148 174.366 174.600 -0.144 0.000 1.163 201 S CA -0.560 57.459 58.200 -0.301 0.000 1.054 201 S CB -0.090 62.743 63.200 -0.612 0.000 0.967 201 S HN 0.452 nan 8.310 nan 0.000 0.499 202 L N 5.397 126.587 121.223 -0.056 0.000 2.278 202 L HA 0.493 4.833 4.340 0.000 0.000 0.287 202 L C 0.950 177.848 176.870 0.046 0.000 1.072 202 L CA -0.593 54.248 54.840 0.002 0.000 0.819 202 L CB 0.624 42.676 42.059 -0.012 0.000 1.176 202 L HN 0.718 nan 8.230 nan 0.000 0.435 203 G N 1.337 110.178 108.800 0.069 0.000 2.487 203 G HA2 0.237 4.197 3.960 0.000 0.000 0.314 203 G HA3 0.237 4.197 3.960 0.000 0.000 0.314 203 G C -0.817 174.061 174.900 -0.037 0.000 1.267 203 G CA -0.344 44.814 45.100 0.095 0.000 0.937 203 G HN 0.560 nan 8.290 nan 0.000 0.481 204 D N 2.440 122.806 120.400 -0.057 0.000 2.508 204 D HA 0.119 4.759 4.640 0.000 0.000 0.224 204 D C 1.582 177.765 176.300 -0.195 0.000 1.171 204 D CA -0.226 53.708 54.000 -0.110 0.000 1.006 204 D CB 0.359 41.118 40.800 -0.069 0.000 1.073 204 D HN 0.180 nan 8.370 nan 0.000 0.513 205 T N 2.577 116.975 114.554 -0.260 0.000 2.833 205 T HA -0.125 4.226 4.350 0.000 0.000 0.269 205 T C 1.771 176.399 174.700 -0.121 0.000 1.054 205 T CA 1.149 63.038 62.100 -0.353 0.000 1.135 205 T CB -0.069 68.632 68.868 -0.278 0.000 0.869 205 T HN 0.670 nan 8.240 nan 0.000 0.466 206 I N -1.780 118.733 120.570 -0.095 0.000 3.783 206 I HA 0.462 4.632 4.170 0.000 0.000 0.310 206 I C 1.586 177.755 176.117 0.088 0.000 1.274 206 I CA 0.214 61.528 61.300 0.023 0.000 1.294 206 I CB -0.485 37.476 38.000 -0.066 0.000 1.051 206 I HN 0.250 nan 8.210 nan 0.000 0.435 207 G N 2.475 111.289 108.800 0.024 0.000 2.176 207 G HA2 -0.260 3.700 3.960 0.000 0.000 0.252 207 G HA3 -0.260 3.700 3.960 0.000 0.000 0.252 207 G C 0.712 175.507 174.900 -0.175 0.000 1.024 207 G CA 0.516 45.648 45.100 0.053 0.000 0.755 207 G HN 0.683 nan 8.290 nan 0.000 0.507 208 V N -1.985 117.728 119.914 -0.336 0.000 3.649 208 V HA 0.582 4.702 4.120 0.000 0.000 0.275 208 V C 1.562 177.467 176.094 -0.315 0.000 1.281 208 V CA 0.733 62.685 62.300 -0.580 0.000 1.143 208 V CB -0.223 31.320 31.823 -0.465 0.000 0.892 208 V HN 1.105 nan 8.190 nan 0.000 0.441 209 G N 1.441 110.129 108.800 -0.185 0.000 2.544 209 G HA2 0.483 4.443 3.960 0.000 0.000 0.242 209 G HA3 0.483 4.443 3.960 0.000 0.000 0.242 209 G C -0.001 174.849 174.900 -0.083 0.000 1.247 209 G CA 0.683 45.714 45.100 -0.115 0.000 0.840 209 G HN 0.669 nan 8.290 nan 0.000 0.578 210 T N -0.176 114.341 114.554 -0.060 0.000 2.916 210 T HA 0.590 4.940 4.350 0.000 0.000 0.292 210 T C -1.683 173.001 174.700 -0.027 0.000 1.055 210 T CA -1.573 60.506 62.100 -0.035 0.000 1.009 210 T CB 2.619 71.469 68.868 -0.031 0.000 1.118 210 T HN 0.262 nan 8.240 nan 0.000 0.497 211 P HA -0.187 nan 4.420 nan 0.000 0.218 211 P C 1.681 178.971 177.300 -0.017 0.000 1.152 211 P CA 1.830 64.922 63.100 -0.014 0.000 0.857 211 P CB -0.513 31.183 31.700 -0.007 0.000 0.787 212 G N 0.294 109.084 108.800 -0.017 0.000 2.404 212 G HA2 -0.188 3.772 3.960 0.000 0.000 0.215 212 G HA3 -0.188 3.772 3.960 0.000 0.000 0.215 212 G C 1.585 176.472 174.900 -0.022 0.000 1.174 212 G CA 0.388 45.477 45.100 -0.018 0.000 0.780 212 G HN 0.136 nan 8.290 nan 0.000 0.537 213 I N 0.709 121.262 120.570 -0.028 0.000 2.286 213 I HA -0.116 4.054 4.170 0.000 0.000 0.248 213 I C 2.587 178.684 176.117 -0.033 0.000 1.115 213 I CA 1.264 62.543 61.300 -0.034 0.000 1.392 213 I CB -0.843 37.129 38.000 -0.047 0.000 1.065 213 I HN 0.247 nan 8.210 nan 0.000 0.418 214 M N 1.095 120.677 119.600 -0.031 0.000 2.132 214 M HA -0.197 4.283 4.480 0.000 0.000 0.263 214 M C 2.232 178.516 176.300 -0.025 0.000 1.065 214 M CA 1.845 57.128 55.300 -0.028 0.000 1.122 214 M CB -0.532 32.053 32.600 -0.025 0.000 1.365 214 M HN 0.022 nan 8.290 nan 0.000 0.411 215 K N -0.233 120.154 120.400 -0.022 0.000 2.026 215 K HA -0.201 4.119 4.320 0.000 0.000 0.208 215 K C 1.569 178.156 176.600 -0.021 0.000 1.048 215 K CA 1.976 58.251 56.287 -0.020 0.000 0.929 215 K CB -0.305 32.185 32.500 -0.017 0.000 0.713 215 K HN 0.404 nan 8.250 nan 0.000 0.439 216 D N 0.708 121.095 120.400 -0.021 0.000 2.092 216 D HA -0.230 4.410 4.640 0.000 0.000 0.193 216 D C 1.919 178.206 176.300 -0.022 0.000 0.994 216 D CA 1.086 55.074 54.000 -0.020 0.000 0.828 216 D CB -0.217 40.571 40.800 -0.020 0.000 0.963 216 D HN 0.243 nan 8.370 nan 0.000 0.450 217 M N 0.877 120.462 119.600 -0.025 0.000 2.115 217 M HA -0.187 4.294 4.480 0.000 0.000 0.258 217 M C 2.336 178.621 176.300 -0.025 0.000 1.071 217 M CA 1.402 56.687 55.300 -0.025 0.000 1.100 217 M CB -0.883 31.699 32.600 -0.029 0.000 1.292 217 M HN 0.015 nan 8.290 nan 0.000 0.415 218 L N -0.476 120.730 121.223 -0.027 0.000 2.187 218 L HA -0.218 4.122 4.340 0.000 0.000 0.213 218 L C 2.646 179.497 176.870 -0.031 0.000 1.100 218 L CA 1.335 56.157 54.840 -0.031 0.000 0.765 218 L CB -0.615 41.425 42.059 -0.031 0.000 0.904 218 L HN 0.451 nan 8.230 nan 0.000 0.437 219 S N -0.668 115.017 115.700 -0.026 0.000 2.368 219 S HA -0.149 4.321 4.470 0.000 0.000 0.224 219 S C 2.029 176.615 174.600 -0.025 0.000 1.029 219 S CA 1.215 59.401 58.200 -0.024 0.000 0.988 219 S CB 0.036 63.224 63.200 -0.020 0.000 0.838 219 S HN 0.478 nan 8.310 nan 0.000 0.462 220 A N 1.057 123.863 122.820 -0.022 0.000 1.826 220 A HA 0.035 4.356 4.320 0.000 0.000 0.214 220 A C 2.258 179.826 177.584 -0.026 0.000 1.212 220 A CA 1.640 53.665 52.037 -0.020 0.000 0.605 220 A CB -1.361 17.630 19.000 -0.015 0.000 0.861 220 A HN 0.392 nan 8.150 nan 0.000 0.447 221 V N 0.191 120.089 119.914 -0.027 0.000 2.252 221 V HA -0.456 3.664 4.120 0.000 0.000 0.255 221 V C 2.672 178.732 176.094 -0.056 0.000 1.071 221 V CA 2.785 65.064 62.300 -0.036 0.000 1.050 221 V CB -0.946 30.855 31.823 -0.037 0.000 0.654 221 V HN 0.604 nan 8.190 nan 0.000 0.448 222 M N -1.036 118.530 119.600 -0.056 0.000 2.202 222 M HA -0.230 4.250 4.480 0.000 0.000 0.262 222 M C 2.341 178.605 176.300 -0.060 0.000 1.063 222 M CA 1.654 56.915 55.300 -0.066 0.000 1.097 222 M CB -0.435 32.133 32.600 -0.053 0.000 1.382 222 M HN 0.397 nan 8.290 nan 0.000 0.413 223 Q N 0.066 119.840 119.800 -0.044 0.000 2.170 223 Q HA -0.151 4.189 4.340 0.000 0.000 0.203 223 Q C 1.637 177.614 176.000 -0.037 0.000 0.976 223 Q CA 1.177 56.960 55.803 -0.034 0.000 0.858 223 Q CB -0.119 28.605 28.738 -0.023 0.000 0.907 223 Q HN 0.577 nan 8.270 nan 0.000 0.433 224 E N -0.339 119.834 120.200 -0.045 0.000 2.340 224 E HA 0.104 4.454 4.350 0.000 0.000 0.198 224 E C 0.247 176.796 176.600 -0.085 0.000 0.961 224 E CA 0.190 56.564 56.400 -0.042 0.000 0.905 224 E CB 0.983 30.670 29.700 -0.022 0.000 0.884 224 E HN 0.007 nan 8.360 nan 0.000 0.491 225 V N 4.003 123.826 119.914 -0.152 0.000 2.588 225 V HA 0.261 4.381 4.120 0.000 0.000 0.304 225 V C -2.423 173.488 176.094 -0.304 0.000 1.042 225 V CA -2.216 59.886 62.300 -0.330 0.000 0.877 225 V CB 2.030 33.607 31.823 -0.410 0.000 0.996 225 V HN -0.041 nan 8.190 nan 0.000 0.425 226 P HA -0.027 nan 4.420 nan 0.000 0.263 226 P C 0.743 177.934 177.300 -0.180 0.000 1.175 226 P CA -0.042 62.939 63.100 -0.198 0.000 0.761 226 P CB 1.121 32.737 31.700 -0.140 0.000 0.794 227 L N 4.476 125.633 121.223 -0.110 0.000 2.042 227 L HA -0.185 4.155 4.340 0.000 0.000 0.210 227 L C 2.387 179.205 176.870 -0.085 0.000 1.076 227 L CA 2.415 57.201 54.840 -0.090 0.000 0.749 227 L CB -1.609 40.414 42.059 -0.060 0.000 0.893 227 L HN 0.519 nan 8.230 nan 0.000 0.432 228 A N -1.550 121.231 122.820 -0.064 0.000 2.264 228 A HA 0.217 4.537 4.320 0.000 0.000 0.207 228 A C 2.001 179.545 177.584 -0.066 0.000 1.196 228 A CA 1.117 53.125 52.037 -0.047 0.000 0.778 228 A CB -0.818 18.174 19.000 -0.013 0.000 0.779 228 A HN 0.487 nan 8.150 nan 0.000 0.483 229 A N -1.100 121.654 122.820 -0.110 0.000 2.382 229 A HA 0.494 4.814 4.320 0.000 0.000 0.228 229 A C 0.400 177.881 177.584 -0.171 0.000 1.217 229 A CA -0.100 51.856 52.037 -0.135 0.000 0.923 229 A CB 0.193 19.101 19.000 -0.155 0.000 0.979 229 A HN 0.283 nan 8.150 nan 0.000 0.515 230 L N 0.268 121.401 121.223 -0.149 0.000 2.357 230 L HA 0.732 5.072 4.340 0.000 0.000 0.273 230 L C 0.344 177.140 176.870 -0.124 0.000 1.080 230 L CA -0.029 54.732 54.840 -0.133 0.000 0.803 230 L CB 0.594 42.589 42.059 -0.107 0.000 1.174 230 L HN 0.254 nan 8.230 nan 0.000 0.443 231 A N 2.288 125.033 122.820 -0.125 0.000 2.498 231 A HA 0.735 5.055 4.320 0.000 0.000 0.298 231 A C -1.296 176.244 177.584 -0.073 0.000 1.075 231 A CA -0.538 51.433 52.037 -0.111 0.000 0.714 231 A CB 2.177 21.080 19.000 -0.162 0.000 1.299 231 A HN 0.419 nan 8.150 nan 0.000 0.407 232 V N 1.253 121.145 119.914 -0.036 0.000 2.487 232 V HA 0.574 4.695 4.120 0.000 0.000 0.298 232 V C -1.125 175.007 176.094 0.063 0.000 1.028 232 V CA -0.372 61.930 62.300 0.003 0.000 0.860 232 V CB 1.531 33.349 31.823 -0.009 0.000 0.991 232 V HN 1.019 nan 8.190 nan 0.000 0.427 233 H N 5.606 124.670 119.070 -0.010 0.000 2.632 233 H HA 0.523 5.079 4.556 0.000 0.000 0.258 233 H C -0.728 174.623 175.328 0.039 0.000 1.278 233 H CA -0.319 55.762 56.048 0.054 0.000 1.352 233 H CB 0.399 30.236 29.762 0.125 0.000 1.418 233 H HN 0.758 nan 8.280 nan 0.000 0.513 234 C N 4.312 123.592 119.300 -0.032 0.000 2.273 234 C HA 0.281 4.741 4.460 0.000 0.000 0.328 234 C C 0.204 175.245 174.990 0.086 0.000 1.275 234 C CA -0.680 58.341 59.018 0.004 0.000 1.704 234 C CB -0.481 27.264 27.740 0.008 0.000 2.326 234 C HN 0.848 nan 8.230 nan 0.000 0.517 235 H N 1.017 120.070 119.070 -0.029 0.000 2.562 235 H HA 0.070 4.626 4.556 0.000 0.000 0.314 235 H C 0.020 175.365 175.328 0.029 0.000 1.079 235 H CA -0.177 55.867 56.048 -0.007 0.000 1.349 235 H CB 1.201 30.994 29.762 0.052 0.000 1.432 235 H HN 0.641 nan 8.280 nan 0.000 0.479 236 D N 2.203 122.671 120.400 0.114 0.000 2.400 236 D HA -0.031 4.609 4.640 0.000 0.000 0.243 236 D C 1.079 177.447 176.300 0.112 0.000 1.184 236 D CA 0.215 54.269 54.000 0.090 0.000 0.853 236 D CB 0.125 40.947 40.800 0.037 0.000 0.944 236 D HN 0.528 nan 8.370 nan 0.000 0.501 237 T N -0.617 114.043 114.554 0.177 0.000 2.737 237 T HA -0.233 4.117 4.350 0.000 0.000 0.269 237 T C 1.042 175.817 174.700 0.125 0.000 1.040 237 T CA 1.294 63.497 62.100 0.172 0.000 1.142 237 T CB -0.282 68.761 68.868 0.292 0.000 0.861 237 T HN 0.439 nan 8.240 nan 0.000 0.456 238 Y N 0.009 120.325 120.300 0.027 0.000 2.555 238 Y HA 0.408 4.958 4.550 0.000 0.000 0.259 238 Y C 1.727 177.633 175.900 0.011 0.000 1.179 238 Y CA -0.389 57.722 58.100 0.017 0.000 1.230 238 Y CB 0.417 38.886 38.460 0.016 0.000 1.146 238 Y HN 0.304 nan 8.280 nan 0.000 0.526 239 G N 0.402 109.277 108.800 0.126 0.000 2.153 239 G HA2 -0.281 3.679 3.960 0.000 0.000 0.252 239 G HA3 -0.281 3.679 3.960 0.000 0.000 0.252 239 G C 0.836 175.781 174.900 0.075 0.000 0.994 239 G CA 0.422 45.566 45.100 0.073 0.000 0.698 239 G HN 0.368 nan 8.290 nan 0.000 0.521 240 Q N -0.937 118.919 119.800 0.094 0.000 2.282 240 Q HA 0.476 4.816 4.340 0.000 0.000 0.206 240 Q C 2.568 178.592 176.000 0.041 0.000 0.878 240 Q CA 0.910 56.749 55.803 0.060 0.000 0.944 240 Q CB 0.146 28.915 28.738 0.051 0.000 1.100 240 Q HN 0.760 nan 8.270 nan 0.000 0.509 241 A N 1.487 124.336 122.820 0.048 0.000 1.859 241 A HA -0.203 4.117 4.320 0.000 0.000 0.217 241 A C 2.048 179.644 177.584 0.020 0.000 1.198 241 A CA 1.501 53.558 52.037 0.034 0.000 0.629 241 A CB -0.684 18.338 19.000 0.037 0.000 0.830 241 A HN 0.309 nan 8.150 nan 0.000 0.446 242 L N -0.471 120.764 121.223 0.020 0.000 2.083 242 L HA -0.068 4.273 4.340 0.000 0.000 0.209 242 L C 2.791 179.670 176.870 0.015 0.000 1.083 242 L CA 2.063 56.913 54.840 0.018 0.000 0.752 242 L CB -0.889 41.184 42.059 0.024 0.000 0.899 242 L HN 0.401 nan 8.230 nan 0.000 0.433 243 A N -0.688 122.142 122.820 0.017 0.000 1.877 243 A HA -0.257 4.063 4.320 0.000 0.000 0.216 243 A C 2.135 179.723 177.584 0.006 0.000 1.186 243 A CA 2.122 54.167 52.037 0.013 0.000 0.620 243 A CB -0.926 18.084 19.000 0.015 0.000 0.822 243 A HN 0.645 nan 8.150 nan 0.000 0.443 244 N N -0.973 117.730 118.700 0.005 0.000 2.223 244 N HA -0.106 4.635 4.740 0.000 0.000 0.185 244 N C 1.549 177.057 175.510 -0.005 0.000 1.016 244 N CA 1.570 54.619 53.050 -0.003 0.000 0.863 244 N CB -0.159 38.325 38.487 -0.004 0.000 0.983 244 N HN 0.471 nan 8.380 nan 0.000 0.429 245 T N 1.607 116.159 114.554 -0.002 0.000 2.857 245 T HA -0.038 4.312 4.350 0.000 0.000 0.266 245 T C 1.794 176.490 174.700 -0.007 0.000 1.048 245 T CA 0.372 62.469 62.100 -0.005 0.000 1.139 245 T CB -0.117 68.749 68.868 -0.004 0.000 0.874 245 T HN 0.170 nan 8.240 nan 0.000 0.455 246 L N 0.826 122.047 121.223 -0.003 0.000 2.083 246 L HA -0.048 4.293 4.340 0.000 0.000 0.209 246 L C 2.318 179.184 176.870 -0.007 0.000 1.083 246 L CA 1.874 56.712 54.840 -0.004 0.000 0.752 246 L CB -0.739 41.321 42.059 0.001 0.000 0.899 246 L HN 0.319 nan 8.230 nan 0.000 0.433 247 M N 0.281 119.877 119.600 -0.007 0.000 2.086 247 M HA -0.110 4.370 4.480 0.000 0.000 0.261 247 M C 2.284 178.576 176.300 -0.014 0.000 1.067 247 M CA 2.221 57.515 55.300 -0.010 0.000 1.116 247 M CB -0.678 31.916 32.600 -0.011 0.000 1.348 247 M HN 0.220 nan 8.290 nan 0.000 0.407 248 A N 0.354 123.165 122.820 -0.015 0.000 1.892 248 A HA -0.171 4.149 4.320 0.000 0.000 0.218 248 A C 2.209 179.781 177.584 -0.020 0.000 1.188 248 A CA 2.181 54.206 52.037 -0.020 0.000 0.631 248 A CB -1.341 17.647 19.000 -0.020 0.000 0.822 248 A HN 0.616 nan 8.150 nan 0.000 0.447 249 L N -0.909 120.303 121.223 -0.018 0.000 2.012 249 L HA -0.293 4.048 4.340 0.000 0.000 0.210 249 L C 2.868 179.728 176.870 -0.016 0.000 1.073 249 L CA 1.816 56.645 54.840 -0.017 0.000 0.748 249 L CB -0.720 41.330 42.059 -0.015 0.000 0.891 249 L HN 0.490 nan 8.230 nan 0.000 0.431 250 Q N -0.836 118.956 119.800 -0.014 0.000 2.308 250 Q HA -0.204 4.136 4.340 0.000 0.000 0.209 250 Q C 2.028 178.019 176.000 -0.015 0.000 0.985 250 Q CA 1.145 56.940 55.803 -0.013 0.000 0.881 250 Q CB -0.055 28.676 28.738 -0.011 0.000 0.917 250 Q HN 0.500 nan 8.270 nan 0.000 0.443 251 M N -2.012 117.577 119.600 -0.018 0.000 2.541 251 M HA 0.101 4.581 4.480 0.000 0.000 0.252 251 M C 1.212 177.498 176.300 -0.024 0.000 1.125 251 M CA 1.057 56.344 55.300 -0.021 0.000 1.091 251 M CB 0.705 33.291 32.600 -0.024 0.000 1.420 251 M HN 0.418 nan 8.290 nan 0.000 0.486 252 G N 0.039 108.825 108.800 -0.023 0.000 2.211 252 G HA2 -0.173 3.787 3.960 0.000 0.000 0.201 252 G HA3 -0.173 3.787 3.960 0.000 0.000 0.201 252 G C 0.162 175.045 174.900 -0.029 0.000 0.997 252 G CA -0.140 44.946 45.100 -0.024 0.000 0.652 252 G HN 0.264 nan 8.290 nan 0.000 0.500 253 V N 1.931 121.826 119.914 -0.032 0.000 2.763 253 V HA 0.426 4.546 4.120 0.000 0.000 0.306 253 V C 1.493 177.567 176.094 -0.032 0.000 1.059 253 V CA 1.431 63.708 62.300 -0.038 0.000 1.138 253 V CB 1.544 33.343 31.823 -0.040 0.000 0.940 253 V HN 1.071 nan 8.190 nan 0.000 0.489 254 S N 1.818 117.497 115.700 -0.036 0.000 2.819 254 S HA 0.295 4.765 4.470 0.000 0.000 0.249 254 S C -0.318 174.263 174.600 -0.031 0.000 1.030 254 S CA -0.164 58.020 58.200 -0.027 0.000 1.052 254 S CB 0.825 64.015 63.200 -0.018 0.000 1.017 254 S HN 0.669 nan 8.310 nan 0.000 0.576 255 V N 1.354 121.242 119.914 -0.043 0.000 2.569 255 V HA 0.838 4.958 4.120 0.000 0.000 0.301 255 V C -1.211 174.855 176.094 -0.047 0.000 1.044 255 V CA -0.455 61.816 62.300 -0.049 0.000 0.874 255 V CB 1.561 33.342 31.823 -0.071 0.000 1.002 255 V HN 0.452 nan 8.190 nan 0.000 0.424 256 V N 5.937 125.830 119.914 -0.034 0.000 2.760 256 V HA 0.715 4.836 4.120 0.000 0.000 0.309 256 V C -0.994 175.096 176.094 -0.006 0.000 1.077 256 V CA -0.455 61.833 62.300 -0.021 0.000 0.910 256 V CB 2.286 34.098 31.823 -0.019 0.000 1.008 256 V HN 0.929 nan 8.190 nan 0.000 0.424 257 D N 4.126 124.541 120.400 0.024 0.000 2.283 257 D HA 0.748 5.388 4.640 0.000 0.000 0.248 257 D C -0.147 176.150 176.300 -0.005 0.000 1.072 257 D CA 0.363 54.402 54.000 0.066 0.000 0.929 257 D CB 1.676 42.646 40.800 0.283 0.000 1.182 257 D HN 1.093 nan 8.370 nan 0.000 0.433 258 S N -0.885 114.819 115.700 0.007 0.000 2.580 258 S HA 0.404 4.874 4.470 0.000 0.000 0.281 258 S C -0.851 173.750 174.600 0.001 0.000 1.129 258 S CA -1.035 57.149 58.200 -0.026 0.000 0.862 258 S CB 1.359 64.545 63.200 -0.023 0.000 1.090 258 S HN 0.224 nan 8.310 nan 0.000 0.451 259 S N 1.002 116.692 115.700 -0.016 0.000 2.646 259 S HA 0.620 5.090 4.470 0.000 0.000 0.276 259 S C 1.339 175.935 174.600 -0.007 0.000 1.222 259 S CA -0.341 57.857 58.200 -0.002 0.000 1.014 259 S CB 0.810 63.998 63.200 -0.021 0.000 0.991 259 S HN 0.882 nan 8.310 nan 0.000 0.533 260 V N 3.214 123.130 119.914 0.003 0.000 2.266 260 V HA -0.138 3.982 4.120 0.000 0.000 0.234 260 V C 2.065 178.156 176.094 -0.005 0.000 1.008 260 V CA 2.168 64.470 62.300 0.004 0.000 0.999 260 V CB -1.171 30.661 31.823 0.016 0.000 0.650 260 V HN 1.007 nan 8.190 nan 0.000 0.477 261 A N -0.247 122.568 122.820 -0.009 0.000 2.648 261 A HA 0.497 4.817 4.320 0.000 0.000 0.269 261 A C 1.474 179.041 177.584 -0.027 0.000 1.392 261 A CA 0.700 52.727 52.037 -0.017 0.000 1.019 261 A CB -0.874 18.116 19.000 -0.018 0.000 1.009 261 A HN 1.737 nan 8.150 nan 0.000 0.565 262 G N -0.732 108.049 108.800 -0.031 0.000 2.136 262 G HA2 -0.220 3.740 3.960 0.000 0.000 0.242 262 G HA3 -0.220 3.740 3.960 0.000 0.000 0.242 262 G C 0.127 174.994 174.900 -0.054 0.000 0.989 262 G CA 0.124 45.197 45.100 -0.045 0.000 0.682 262 G HN 0.532 nan 8.290 nan 0.000 0.522 263 L N 0.121 121.318 121.223 -0.044 0.000 2.540 263 L HA 0.429 4.769 4.340 0.000 0.000 0.276 263 L C 1.387 178.220 176.870 -0.062 0.000 1.212 263 L CA 1.420 56.234 54.840 -0.044 0.000 0.893 263 L CB 0.380 42.423 42.059 -0.026 0.000 1.138 263 L HN 0.905 nan 8.230 nan 0.000 0.491 264 G N 1.571 110.333 108.800 -0.063 0.000 2.292 264 G HA2 0.436 4.396 3.960 0.000 0.000 0.194 264 G HA3 0.436 4.396 3.960 0.000 0.000 0.194 264 G C -0.481 174.376 174.900 -0.071 0.000 1.329 264 G CA -0.028 45.023 45.100 -0.082 0.000 1.100 264 G HN 1.171 nan 8.290 nan 0.000 0.470 265 G N -2.095 106.650 108.800 -0.093 0.000 2.521 265 G HA2 0.526 4.486 3.960 0.000 0.000 0.589 265 G HA3 0.526 4.486 3.960 0.000 0.000 0.589 265 G C -0.092 174.832 174.900 0.040 0.000 1.501 265 G CA 0.328 45.411 45.100 -0.029 0.000 0.887 265 G HN 2.426 nan 8.290 nan 0.000 0.654 266 C N 1.890 121.261 119.300 0.118 0.000 2.330 266 C HA 0.810 5.270 4.460 0.000 0.000 0.344 266 C C -0.494 174.581 174.990 0.142 0.000 1.273 266 C CA -1.704 57.454 59.018 0.234 0.000 1.879 266 C CB 1.496 29.469 27.740 0.389 0.000 2.376 266 C HN 0.560 nan 8.230 nan 0.000 0.534 267 P HA -0.083 nan 4.420 nan 0.000 0.220 267 P C 0.818 177.979 177.300 -0.231 0.000 1.148 267 P CA 1.512 64.496 63.100 -0.192 0.000 0.803 267 P CB -0.141 31.317 31.700 -0.403 0.000 0.782 268 Y N -0.535 119.799 120.300 0.057 0.000 2.314 268 Y HA 0.142 4.693 4.550 0.000 0.000 0.293 268 Y C 1.565 177.493 175.900 0.048 0.000 1.129 268 Y CA 0.164 58.286 58.100 0.037 0.000 1.201 268 Y CB -1.058 37.408 38.460 0.011 0.000 0.999 268 Y HN -0.138 nan 8.280 nan 0.000 0.541 269 A N 0.051 122.998 122.820 0.211 0.000 2.282 269 A HA 0.388 4.708 4.320 0.000 0.000 0.319 269 A C 0.374 178.001 177.584 0.072 0.000 1.121 269 A CA -0.752 51.371 52.037 0.144 0.000 0.836 269 A CB 0.642 19.743 19.000 0.168 0.000 1.146 269 A HN 0.313 nan 8.150 nan 0.000 0.494 270 Q N 0.280 120.103 119.800 0.039 0.000 0.874 270 Q HA 0.130 4.470 4.340 0.000 0.000 0.906 270 Q C 1.108 177.109 176.000 0.002 0.000 0.861 270 Q CA 1.614 57.423 55.803 0.011 0.000 0.878 270 Q CB -0.171 28.564 28.738 -0.006 0.000 1.554 270 Q HN 0.861 nan 8.270 nan 0.000 0.151 271 G N -1.267 107.525 108.800 -0.013 0.000 4.464 271 G HA2 0.497 4.458 3.960 0.000 0.000 0.297 271 G HA3 0.497 4.458 3.960 0.000 0.000 0.297 271 G C -0.262 174.622 174.900 -0.027 0.000 1.342 271 G CA 0.325 45.415 45.100 -0.017 0.000 1.335 271 G HN 0.473 nan 8.290 nan 0.000 0.609 272 A N 1.024 123.828 122.820 -0.027 0.000 3.988 272 A HA 0.843 5.163 4.320 0.000 0.000 0.172 272 A C 1.241 178.808 177.584 -0.029 0.000 1.739 272 A CA 0.724 52.735 52.037 -0.043 0.000 1.323 272 A CB -0.109 18.849 19.000 -0.071 0.000 1.178 272 A HN 1.174 nan 8.150 nan 0.000 0.402 273 S N -3.171 112.519 115.700 -0.017 0.000 2.661 273 S HA 0.695 5.166 4.470 0.000 0.000 0.285 273 S C 0.303 174.889 174.600 -0.023 0.000 1.138 273 S CA -0.024 58.163 58.200 -0.022 0.000 0.855 273 S CB 1.230 64.415 63.200 -0.024 0.000 1.136 273 S HN 1.207 nan 8.310 nan 0.000 0.484 274 G N 0.882 109.631 108.800 -0.085 0.000 3.198 274 G HA2 0.320 4.281 3.960 0.000 0.000 0.203 274 G HA3 0.320 4.281 3.960 0.000 0.000 0.203 274 G C -0.212 174.486 174.900 -0.336 0.000 1.950 274 G CA -0.622 44.343 45.100 -0.224 0.000 0.798 274 G HN 0.742 nan 8.290 nan 0.000 0.720 275 N N 0.466 118.919 118.700 -0.412 0.000 2.399 275 N HA 0.138 4.878 4.740 0.000 0.000 0.250 275 N C -0.425 175.016 175.510 -0.114 0.000 1.272 275 N CA -0.449 52.430 53.050 -0.286 0.000 0.928 275 N CB 1.607 39.960 38.487 -0.224 0.000 1.158 275 N HN 0.211 nan 8.380 nan 0.000 0.463 276 L N 1.409 122.588 121.223 -0.073 0.000 2.477 276 L HA 0.175 4.515 4.340 0.000 0.000 0.272 276 L C 0.173 177.022 176.870 -0.036 0.000 1.157 276 L CA -0.295 54.523 54.840 -0.037 0.000 0.889 276 L CB -0.305 41.737 42.059 -0.028 0.000 1.158 276 L HN 0.586 nan 8.230 nan 0.000 0.473 277 A N 4.114 126.919 122.820 -0.026 0.000 2.524 277 A HA 0.231 4.552 4.320 0.000 0.000 0.250 277 A C 1.334 178.912 177.584 -0.009 0.000 1.078 277 A CA 0.537 52.562 52.037 -0.020 0.000 0.761 277 A CB -0.272 18.717 19.000 -0.019 0.000 1.012 277 A HN 0.967 nan 8.150 nan 0.000 0.500 278 T N 2.561 117.111 114.554 -0.008 0.000 2.684 278 T HA -0.166 4.184 4.350 0.000 0.000 0.267 278 T C 1.614 176.321 174.700 0.010 0.000 1.036 278 T CA 2.297 64.396 62.100 -0.002 0.000 1.148 278 T CB -0.269 68.596 68.868 -0.005 0.000 0.863 278 T HN 0.835 nan 8.240 nan 0.000 0.436 279 E N 1.325 121.534 120.200 0.014 0.000 2.085 279 E HA -0.137 4.213 4.350 0.000 0.000 0.194 279 E C 2.027 178.668 176.600 0.068 0.000 0.994 279 E CA 1.438 57.858 56.400 0.034 0.000 0.801 279 E CB -0.302 29.409 29.700 0.017 0.000 0.743 279 E HN 0.459 nan 8.360 nan 0.000 0.453 280 D N -0.188 120.236 120.400 0.041 0.000 2.178 280 D HA -0.116 4.525 4.640 0.000 0.000 0.202 280 D C 1.706 178.065 176.300 0.098 0.000 0.974 280 D CA 0.454 54.491 54.000 0.061 0.000 0.841 280 D CB -0.106 40.702 40.800 0.013 0.000 0.953 280 D HN 0.072 nan 8.370 nan 0.000 0.478 281 L N 0.473 121.729 121.223 0.054 0.000 2.023 281 L HA -0.036 4.304 4.340 0.000 0.000 0.205 281 L C 2.160 179.051 176.870 0.036 0.000 1.073 281 L CA 1.305 56.167 54.840 0.037 0.000 0.745 281 L CB -0.852 41.212 42.059 0.009 0.000 0.900 281 L HN 0.059 nan 8.230 nan 0.000 0.435 282 V N -0.957 118.976 119.914 0.032 0.000 2.594 282 V HA -0.294 3.826 4.120 0.000 0.000 0.253 282 V C 2.342 178.453 176.094 0.029 0.000 1.069 282 V CA 1.968 64.275 62.300 0.010 0.000 1.082 282 V CB -0.889 30.934 31.823 -0.001 0.000 0.680 282 V HN 0.691 nan 8.190 nan 0.000 0.469 283 Y N 0.371 120.657 120.300 -0.022 0.000 2.242 283 Y HA -0.154 4.397 4.550 0.000 0.000 0.291 283 Y C 2.430 178.322 175.900 -0.014 0.000 1.137 283 Y CA 2.572 60.663 58.100 -0.016 0.000 1.181 283 Y CB -0.080 38.373 38.460 -0.013 0.000 0.989 283 Y HN 0.356 nan 8.280 nan 0.000 0.527 284 M N -0.827 118.799 119.600 0.044 0.000 2.123 284 M HA -0.133 4.347 4.480 0.000 0.000 0.263 284 M C 1.900 178.150 176.300 -0.084 0.000 1.069 284 M CA 1.651 56.939 55.300 -0.020 0.000 1.133 284 M CB -0.287 32.341 32.600 0.046 0.000 1.356 284 M HN 0.367 nan 8.290 nan 0.000 0.415 285 L N 0.270 121.459 121.223 -0.056 0.000 1.990 285 L HA -0.264 4.077 4.340 0.000 0.000 0.213 285 L C 2.347 179.164 176.870 -0.088 0.000 1.072 285 L CA 1.816 56.619 54.840 -0.061 0.000 0.755 285 L CB -0.898 41.130 42.059 -0.052 0.000 0.889 285 L HN 0.408 nan 8.230 nan 0.000 0.432 286 E N -0.109 120.019 120.200 -0.120 0.000 2.058 286 E HA -0.204 4.147 4.350 0.000 0.000 0.194 286 E C 2.162 178.664 176.600 -0.162 0.000 0.997 286 E CA 1.094 57.416 56.400 -0.131 0.000 0.801 286 E CB -0.345 29.268 29.700 -0.145 0.000 0.746 286 E HN 0.561 nan 8.360 nan 0.000 0.450 287 G N 0.578 109.224 108.800 -0.257 0.000 2.475 287 G HA2 -0.240 3.721 3.960 0.000 0.000 0.220 287 G HA3 -0.240 3.721 3.960 0.000 0.000 0.220 287 G C 1.307 176.132 174.900 -0.125 0.000 1.125 287 G CA 0.615 45.572 45.100 -0.238 0.000 0.755 287 G HN 0.091 nan 8.290 nan 0.000 0.565 288 L N 0.170 121.336 121.223 -0.096 0.000 2.509 288 L HA 0.322 4.662 4.340 0.000 0.000 0.222 288 L C 2.156 179.000 176.870 -0.042 0.000 1.123 288 L CA 0.806 55.612 54.840 -0.056 0.000 0.856 288 L CB -0.425 41.609 42.059 -0.043 0.000 0.985 288 L HN 0.432 nan 8.230 nan 0.000 0.456 289 G N -0.225 108.547 108.800 -0.047 0.000 2.132 289 G HA2 -0.251 3.710 3.960 0.000 0.000 0.234 289 G HA3 -0.251 3.710 3.960 0.000 0.000 0.234 289 G C 0.370 175.269 174.900 -0.002 0.000 0.989 289 G CA -0.023 45.063 45.100 -0.024 0.000 0.676 289 G HN 0.275 nan 8.290 nan 0.000 0.522 290 I N 1.394 121.959 120.570 -0.009 0.000 2.352 290 I HA 0.271 4.441 4.170 0.000 0.000 0.290 290 I C 1.028 177.161 176.117 0.027 0.000 1.036 290 I CA -1.036 60.271 61.300 0.012 0.000 1.336 290 I CB 0.704 38.699 38.000 -0.009 0.000 1.407 290 I HN 0.272 nan 8.210 nan 0.000 0.497 291 H N 5.325 124.380 119.070 -0.025 0.000 2.871 291 H HA 0.061 4.618 4.556 0.000 0.000 0.355 291 H C 0.835 176.150 175.328 -0.021 0.000 1.092 291 H CA 0.949 56.984 56.048 -0.022 0.000 1.420 291 H CB 0.939 30.691 29.762 -0.017 0.000 1.400 291 H HN 0.744 nan 8.280 nan 0.000 0.604 292 T N -0.214 113.840 114.554 -0.834 0.000 3.123 292 T HA 0.172 4.522 4.350 0.000 0.000 0.266 292 T C 1.417 175.750 174.700 -0.611 0.000 0.873 292 T CA 0.317 62.083 62.100 -0.556 0.000 0.854 292 T CB -0.472 68.246 68.868 -0.249 0.000 1.254 292 T HN 1.035 nan 8.240 nan 0.000 0.570 293 G N 1.424 109.752 108.800 -0.787 0.000 2.225 293 G HA2 -0.179 3.782 3.960 0.000 0.000 0.267 293 G HA3 -0.179 3.782 3.960 0.000 0.000 0.267 293 G C -0.038 174.784 174.900 -0.130 0.000 1.024 293 G CA 0.322 45.269 45.100 -0.254 0.000 0.784 293 G HN 0.967 nan 8.290 nan 0.000 0.507 294 V N 0.523 120.355 119.914 -0.138 0.000 2.513 294 V HA 0.467 4.588 4.120 0.000 0.000 0.299 294 V C 0.359 176.423 176.094 -0.050 0.000 1.035 294 V CA -1.139 61.111 62.300 -0.084 0.000 0.889 294 V CB 1.973 33.746 31.823 -0.083 0.000 0.988 294 V HN 0.400 nan 8.190 nan 0.000 0.440 295 N N 4.027 122.707 118.700 -0.033 0.000 2.645 295 N HA 0.067 4.807 4.740 0.000 0.000 0.233 295 N C 0.927 176.433 175.510 -0.007 0.000 1.058 295 N CA -0.466 52.576 53.050 -0.014 0.000 0.942 295 N CB 1.211 39.693 38.487 -0.010 0.000 1.210 295 N HN 0.677 nan 8.380 nan 0.000 0.512 296 L N 4.459 125.684 121.223 0.003 0.000 2.064 296 L HA -0.291 4.049 4.340 0.000 0.000 0.216 296 L C 2.093 178.975 176.870 0.020 0.000 1.077 296 L CA 1.954 56.806 54.840 0.020 0.000 0.766 296 L CB -0.474 41.614 42.059 0.049 0.000 0.890 296 L HN 0.567 nan 8.230 nan 0.000 0.435 297 Q N 0.295 120.106 119.800 0.019 0.000 1.956 297 Q HA -0.263 4.077 4.340 0.000 0.000 0.208 297 Q C 2.197 178.205 176.000 0.012 0.000 0.998 297 Q CA 2.271 58.084 55.803 0.017 0.000 0.855 297 Q CB -0.853 27.895 28.738 0.016 0.000 0.928 297 Q HN 0.576 nan 8.270 nan 0.000 0.418 298 K N 0.732 121.136 120.400 0.005 0.000 2.160 298 K HA -0.083 4.238 4.320 0.000 0.000 0.206 298 K C 2.239 178.840 176.600 0.001 0.000 1.047 298 K CA 0.823 57.110 56.287 -0.000 0.000 0.930 298 K CB -0.283 32.211 32.500 -0.011 0.000 0.720 298 K HN 0.157 nan 8.250 nan 0.000 0.450 299 L N 1.098 122.321 121.223 -0.000 0.000 2.056 299 L HA -0.175 4.165 4.340 0.000 0.000 0.207 299 L C 2.137 179.017 176.870 0.016 0.000 1.078 299 L CA 1.204 56.045 54.840 0.002 0.000 0.749 299 L CB -0.168 41.889 42.059 -0.002 0.000 0.901 299 L HN 0.224 nan 8.230 nan 0.000 0.433 300 L N -0.094 121.139 121.223 0.017 0.000 2.127 300 L HA -0.259 4.082 4.340 0.000 0.000 0.211 300 L C 2.525 179.413 176.870 0.030 0.000 1.089 300 L CA 1.465 56.316 54.840 0.019 0.000 0.757 300 L CB -0.334 41.734 42.059 0.016 0.000 0.899 300 L HN 0.361 nan 8.230 nan 0.000 0.434 301 E N -0.235 119.986 120.200 0.034 0.000 2.028 301 E HA -0.174 4.176 4.350 0.000 0.000 0.190 301 E C 2.355 179.009 176.600 0.089 0.000 0.984 301 E CA 0.965 57.396 56.400 0.052 0.000 0.800 301 E CB -0.265 29.456 29.700 0.035 0.000 0.758 301 E HN 0.484 nan 8.360 nan 0.000 0.448 302 A N 1.621 124.484 122.820 0.073 0.000 1.903 302 A HA -0.211 4.109 4.320 0.000 0.000 0.219 302 A C 2.468 180.139 177.584 0.145 0.000 1.191 302 A CA 2.120 54.224 52.037 0.112 0.000 0.638 302 A CB -1.412 17.625 19.000 0.062 0.000 0.823 302 A HN 0.378 nan 8.150 nan 0.000 0.451 303 G N -0.709 108.139 108.800 0.080 0.000 2.422 303 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 303 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 303 G C 1.451 176.378 174.900 0.046 0.000 1.140 303 G CA 1.221 46.351 45.100 0.050 0.000 0.775 303 G HN 0.616 nan 8.290 nan 0.000 0.545 304 N N 0.099 118.840 118.700 0.067 0.000 2.025 304 N HA -0.148 4.592 4.740 0.000 0.000 0.194 304 N C 1.794 177.353 175.510 0.082 0.000 1.044 304 N CA 1.379 54.465 53.050 0.060 0.000 0.851 304 N CB -0.421 38.108 38.487 0.070 0.000 1.036 304 N HN 0.216 nan 8.380 nan 0.000 0.422 305 F N 1.212 121.161 119.950 -0.002 0.000 2.008 305 F HA -0.241 4.286 4.527 0.001 0.000 0.297 305 F C 2.237 178.037 175.800 -0.001 0.000 1.156 305 F CA 1.675 59.675 58.000 0.001 0.000 1.191 305 F CB -1.282 37.721 39.000 0.004 0.000 0.955 305 F HN 0.183 nan 8.300 nan 0.000 0.497 306 I N 0.462 120.799 120.570 -0.389 0.000 2.229 306 I HA -0.372 3.798 4.170 0.000 0.000 0.250 306 I C 2.412 178.340 176.117 -0.315 0.000 1.096 306 I CA 1.645 62.661 61.300 -0.474 0.000 1.358 306 I CB -1.053 36.878 38.000 -0.116 0.000 1.047 306 I HN 0.480 nan 8.210 nan 0.000 0.422 307 C N -0.159 119.035 119.300 -0.178 0.000 2.446 307 C HA -0.152 4.308 4.460 0.000 0.000 0.277 307 C C 2.677 177.585 174.990 -0.137 0.000 1.275 307 C CA 1.081 60.026 59.018 -0.121 0.000 1.727 307 C CB -1.129 26.572 27.740 -0.066 0.000 2.010 307 C HN 0.574 nan 8.230 nan 0.000 0.486 308 Q N 0.486 120.193 119.800 -0.155 0.000 2.119 308 Q HA -0.094 4.246 4.340 0.000 0.000 0.201 308 Q C 2.477 178.370 176.000 -0.178 0.000 0.972 308 Q CA 1.568 57.295 55.803 -0.126 0.000 0.847 308 Q CB -0.298 28.391 28.738 -0.080 0.000 0.903 308 Q HN 0.734 nan 8.270 nan 0.000 0.433 309 A N 0.718 123.341 122.820 -0.329 0.000 1.865 309 A HA -0.194 4.126 4.320 0.000 0.000 0.217 309 A C 1.853 179.323 177.584 -0.190 0.000 1.191 309 A CA 1.471 53.308 52.037 -0.334 0.000 0.623 309 A CB -0.452 18.202 19.000 -0.577 0.000 0.826 309 A HN 0.258 nan 8.150 nan 0.000 0.444 310 L N -0.612 120.509 121.223 -0.170 0.000 2.418 310 L HA 0.126 4.466 4.340 0.000 0.000 0.218 310 L C 0.836 177.657 176.870 -0.082 0.000 1.125 310 L CA 0.610 55.386 54.840 -0.107 0.000 0.835 310 L CB -0.983 41.021 42.059 -0.093 0.000 0.953 310 L HN 0.605 nan 8.230 nan 0.000 0.454 311 N N 1.418 120.066 118.700 -0.087 0.000 2.688 311 N HA -0.190 4.550 4.740 0.000 0.000 0.261 311 N C -0.532 174.947 175.510 -0.052 0.000 1.116 311 N CA 0.588 53.600 53.050 -0.063 0.000 0.689 311 N CB -0.319 38.138 38.487 -0.050 0.000 0.882 311 N HN 0.559 nan 8.380 nan 0.000 0.554 312 R N -0.327 120.140 120.500 -0.055 0.000 2.680 312 R HA 0.468 4.809 4.340 0.000 0.000 0.269 312 R C -1.004 175.271 176.300 -0.043 0.000 1.026 312 R CA -1.090 54.983 56.100 -0.045 0.000 0.889 312 R CB 0.492 30.765 30.300 -0.046 0.000 1.241 312 R HN -0.151 nan 8.270 nan 0.000 0.463 313 K N 1.334 121.713 120.400 -0.036 0.000 2.368 313 K HA 0.109 4.429 4.320 0.000 0.000 0.282 313 K C -0.101 176.478 176.600 -0.034 0.000 1.035 313 K CA -0.039 56.228 56.287 -0.033 0.000 0.973 313 K CB 1.313 33.796 32.500 -0.029 0.000 0.957 313 K HN 0.758 nan 8.250 nan 0.000 0.474 314 T N 1.183 115.718 114.554 -0.032 0.000 2.934 314 T HA -0.026 4.324 4.350 0.000 0.000 0.306 314 T C 0.708 175.390 174.700 -0.031 0.000 1.042 314 T CA 0.210 62.291 62.100 -0.030 0.000 1.145 314 T CB 0.192 69.045 68.868 -0.025 0.000 0.982 314 T HN 0.435 nan 8.240 nan 0.000 0.544 315 S N 3.493 119.174 115.700 -0.032 0.000 2.679 315 S HA 0.193 4.664 4.470 0.000 0.000 0.233 315 S C 0.488 175.069 174.600 -0.032 0.000 0.951 315 S CA -0.388 57.792 58.200 -0.033 0.000 0.973 315 S CB 0.012 63.191 63.200 -0.035 0.000 0.778 315 S HN 0.703 nan 8.310 nan 0.000 0.477 316 S N 1.391 117.071 115.700 -0.032 0.000 2.457 316 S HA 0.307 4.777 4.470 0.000 0.000 0.289 316 S C 1.120 175.690 174.600 -0.049 0.000 1.163 316 S CA -0.717 57.462 58.200 -0.036 0.000 1.078 316 S CB 0.476 63.658 63.200 -0.030 0.000 0.987 316 S HN 0.143 nan 8.310 nan 0.000 0.482 317 K N 3.453 123.817 120.400 -0.060 0.000 2.217 317 K HA 0.022 4.342 4.320 0.000 0.000 0.202 317 K C 1.686 178.216 176.600 -0.116 0.000 1.051 317 K CA 0.788 57.028 56.287 -0.078 0.000 0.952 317 K CB -0.259 32.194 32.500 -0.078 0.000 0.736 317 K HN 0.526 nan 8.250 nan 0.000 0.453 318 V N 1.170 121.000 119.914 -0.140 0.000 2.871 318 V HA -0.084 4.036 4.120 0.000 0.000 0.256 318 V C 2.182 178.212 176.094 -0.107 0.000 1.082 318 V CA 1.445 63.630 62.300 -0.193 0.000 1.105 318 V CB -0.231 31.462 31.823 -0.216 0.000 0.713 318 V HN 0.226 nan 8.190 nan 0.000 0.473 319 A N -0.622 122.157 122.820 -0.068 0.000 1.975 319 A HA -0.122 4.199 4.320 0.000 0.000 0.215 319 A C 2.095 179.653 177.584 -0.042 0.000 1.170 319 A CA 0.887 52.899 52.037 -0.042 0.000 0.656 319 A CB -0.192 18.791 19.000 -0.028 0.000 0.821 319 A HN 0.568 nan 8.150 nan 0.000 0.449 320 Q N -0.723 119.047 119.800 -0.051 0.000 2.378 320 Q HA 0.163 4.503 4.340 0.000 0.000 0.205 320 Q C 1.834 177.804 176.000 -0.050 0.000 0.954 320 Q CA 0.851 56.627 55.803 -0.045 0.000 0.901 320 Q CB -0.106 28.606 28.738 -0.044 0.000 0.981 320 Q HN 0.628 nan 8.270 nan 0.000 0.483 321 A N -0.246 122.533 122.820 -0.069 0.000 2.267 321 A HA 0.071 4.391 4.320 0.000 0.000 0.213 321 A C 1.789 179.338 177.584 -0.058 0.000 1.192 321 A CA 0.468 52.463 52.037 -0.070 0.000 0.851 321 A CB 0.211 19.148 19.000 -0.105 0.000 0.881 321 A HN 0.123 nan 8.150 nan 0.000 0.494 322 T N -1.610 112.913 114.554 -0.051 0.000 3.010 322 T HA 0.228 4.578 4.350 0.000 0.000 0.252 322 T C 0.356 175.045 174.700 -0.018 0.000 1.047 322 T CA 1.229 63.310 62.100 -0.032 0.000 1.140 322 T CB -0.198 68.654 68.868 -0.026 0.000 0.885 322 T HN 0.534 nan 8.240 nan 0.000 0.464 323 C N 0.000 119.289 119.300 -0.019 0.000 2.653 323 C HA 0.000 4.460 4.460 0.000 0.000 0.325 323 C CA 0.000 59.011 59.018 -0.011 0.000 1.963 323 C CB 0.000 27.738 27.740 -0.004 0.000 2.134 323 C HN 0.000 nan 8.230 nan 0.000 0.568