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 1ath_1_A DATA FIRST_RESID 7 DATA SEQUENCE IcTXXXXXXX XXXXcIYRXX XXXXXXXXXX XXXXXXXXXR RVWELSKANS DATA SEQUENCE RFATTFYQHL ADSKNDNDNI FLSPLSISTA FAMTKLGAcN DTLQQLMEVF DATA SEQUENCE KFDTISEKTS DQIHFFFAKL NcRLYRXXXX SSKLVSANRL FGDKSLTFNE DATA SEQUENCE TYQDISELVY GAKLQPLDFK ENAEQSRAAI NKWVSNKTEG RITDVIPSEA DATA SEQUENCE INELTVLVLV NTIYFKGLWK SKFSPENTRK ELFYKADGES cSASMMYQEG DATA SEQUENCE KFRYRRVAEG TQVLELPFKG DDITMVLILP KPEKSLAKVE KELTPEVLQE DATA SEQUENCE WLDELEEMML VVHMPRFRIE DGFSLKEQLQ DMGLVDLFSP EKSKLPGIVA DATA SEQUENCE EGRDDLYVSD AFHKAFLEVN EEGSEAAAST AVVIAGRSLN PNRVTFKANR DATA SEQUENCE PFLVFIREVP LNTIIFMGRV ANPcV 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 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.137 176.117 0.034 0.000 1.063 7 I CA 0.000 61.317 61.300 0.028 0.000 1.566 7 I CB 0.000 38.022 38.000 0.037 0.000 1.214 8 c N 1.370 119.982 118.600 0.019 0.000 4.238 8 c HA -0.173 4.398 4.570 0.002 0.000 0.287 8 c C 0.939 175.060 174.090 0.051 0.000 1.546 8 c CA 1.033 57.375 56.329 0.021 0.000 1.989 8 c CB -3.407 39.110 42.510 0.011 0.000 1.527 8 c HN 0.683 nan 8.230 nan 0.000 0.764 22 I N 2.855 123.467 120.570 0.069 0.000 2.686 22 I HA 0.437 4.608 4.170 0.002 0.000 0.295 22 I C -1.191 175.011 176.117 0.142 0.000 1.114 22 I CA -0.634 60.721 61.300 0.091 0.000 1.038 22 I CB 2.059 40.088 38.000 0.049 0.000 1.238 22 I HN 0.664 nan 8.210 nan 0.000 0.420 23 Y N 6.082 126.399 120.300 0.028 0.000 2.420 23 Y HA 0.653 5.204 4.550 0.002 0.000 0.334 23 Y C 0.479 176.394 175.900 0.025 0.000 1.094 23 Y CA -0.478 57.638 58.100 0.028 0.000 1.126 23 Y CB 1.006 39.489 38.460 0.039 0.000 1.217 23 Y HN 0.589 nan 8.280 nan 0.000 0.462 47 R N 0.084 120.391 120.500 -0.321 0.000 2.096 47 R HA -0.125 4.216 4.340 0.002 0.000 0.240 47 R C 1.876 177.872 176.300 -0.506 0.000 1.139 47 R CA 2.102 57.745 56.100 -0.762 0.000 0.952 47 R CB -0.533 29.056 30.300 -1.185 0.000 0.854 47 R HN 0.391 nan 8.270 nan 0.000 0.436 48 V N -0.442 119.294 119.914 -0.297 0.000 2.469 48 V HA -0.241 3.880 4.120 0.002 0.000 0.251 48 V C 1.776 177.862 176.094 -0.013 0.000 1.064 48 V CA 1.555 63.754 62.300 -0.168 0.000 1.066 48 V CB -0.460 31.281 31.823 -0.136 0.000 0.667 48 V HN 0.478 nan 8.190 nan 0.000 0.461 49 W N 0.901 122.099 121.300 -0.170 0.000 2.436 49 W HA -0.044 4.617 4.660 0.002 0.000 0.284 49 W C 2.364 178.838 176.519 -0.076 0.000 1.225 49 W CA 1.326 58.608 57.345 -0.105 0.000 1.271 49 W CB -0.105 29.303 29.460 -0.087 0.000 1.114 49 W HN 0.317 nan 8.180 nan 0.000 0.559 50 E N -0.368 119.811 120.200 -0.036 0.000 2.028 50 E HA -0.233 4.118 4.350 0.002 0.000 0.191 50 E C 2.025 178.596 176.600 -0.047 0.000 0.988 50 E CA 1.448 57.796 56.400 -0.087 0.000 0.799 50 E CB -0.771 28.921 29.700 -0.013 0.000 0.755 50 E HN 0.106 nan 8.360 nan 0.000 0.447 51 L N 1.410 122.622 121.223 -0.018 0.000 2.083 51 L HA -0.177 4.164 4.340 0.002 0.000 0.209 51 L C 2.373 179.215 176.870 -0.046 0.000 1.083 51 L CA 2.085 56.923 54.840 -0.004 0.000 0.752 51 L CB -0.647 41.345 42.059 -0.111 0.000 0.899 51 L HN 0.084 nan 8.230 nan 0.000 0.433 52 S N -1.078 114.572 115.700 -0.083 0.000 2.370 52 S HA -0.259 4.212 4.470 0.002 0.000 0.226 52 S C 2.011 176.579 174.600 -0.053 0.000 1.033 52 S CA 1.350 59.516 58.200 -0.056 0.000 1.011 52 S CB -0.644 62.540 63.200 -0.027 0.000 0.852 52 S HN 0.529 nan 8.310 nan 0.000 0.457 53 K N 1.726 122.041 120.400 -0.142 0.000 2.026 53 K HA 0.015 4.336 4.320 0.002 0.000 0.208 53 K C 2.663 179.255 176.600 -0.013 0.000 1.048 53 K CA 1.236 57.436 56.287 -0.145 0.000 0.929 53 K CB -0.674 31.669 32.500 -0.262 0.000 0.713 53 K HN 0.486 nan 8.250 nan 0.000 0.439 54 A N 2.127 124.978 122.820 0.053 0.000 1.865 54 A HA -0.255 4.066 4.320 0.002 0.000 0.217 54 A C 1.777 179.490 177.584 0.215 0.000 1.191 54 A CA 2.094 54.228 52.037 0.162 0.000 0.623 54 A CB -0.978 18.198 19.000 0.294 0.000 0.826 54 A HN 0.423 nan 8.150 nan 0.000 0.444 55 N N -0.154 118.683 118.700 0.230 0.000 2.205 55 N HA -0.123 4.618 4.740 0.002 0.000 0.186 55 N C 1.870 177.520 175.510 0.234 0.000 1.015 55 N CA 1.324 54.538 53.050 0.272 0.000 0.862 55 N CB -0.136 38.472 38.487 0.201 0.000 0.986 55 N HN 0.443 nan 8.380 nan 0.000 0.429 56 S N 0.576 116.362 115.700 0.144 0.000 2.387 56 S HA 0.005 4.476 4.470 0.002 0.000 0.226 56 S C 1.785 176.458 174.600 0.122 0.000 1.026 56 S CA 0.761 59.033 58.200 0.121 0.000 0.972 56 S CB 0.005 63.242 63.200 0.061 0.000 0.814 56 S HN 0.302 nan 8.310 nan 0.000 0.477 57 R N 0.226 120.792 120.500 0.111 0.000 2.073 57 R HA -0.043 4.298 4.340 0.002 0.000 0.234 57 R C 2.079 178.457 176.300 0.131 0.000 1.134 57 R CA 1.513 57.669 56.100 0.093 0.000 0.952 57 R CB -0.553 29.794 30.300 0.079 0.000 0.850 57 R HN 0.403 nan 8.270 nan 0.000 0.433 58 F N 1.845 121.836 119.950 0.067 0.000 2.095 58 F HA -0.212 4.315 4.527 0.001 0.000 0.298 58 F C 2.318 178.201 175.800 0.139 0.000 1.104 58 F CA 1.450 59.496 58.000 0.076 0.000 1.232 58 F CB -0.544 38.502 39.000 0.076 0.000 0.987 58 F HN 0.010 nan 8.300 nan 0.000 0.475 59 A N -0.244 122.659 122.820 0.139 0.000 1.917 59 A HA -0.240 4.081 4.320 0.002 0.000 0.219 59 A C 2.183 179.794 177.584 0.045 0.000 1.182 59 A CA 2.620 54.700 52.037 0.072 0.000 0.633 59 A CB -1.518 17.576 19.000 0.156 0.000 0.819 59 A HN 0.513 nan 8.150 nan 0.000 0.448 60 T N -0.418 114.175 114.554 0.066 0.000 2.701 60 T HA -0.117 4.234 4.350 0.002 0.000 0.263 60 T C 2.025 176.764 174.700 0.065 0.000 1.040 60 T CA 1.877 64.035 62.100 0.098 0.000 1.147 60 T CB -0.850 68.067 68.868 0.081 0.000 0.865 60 T HN 0.531 nan 8.240 nan 0.000 0.426 61 T N 1.840 116.381 114.554 -0.022 0.000 2.720 61 T HA -0.080 4.271 4.350 0.002 0.000 0.268 61 T C 1.568 176.204 174.700 -0.107 0.000 1.037 61 T CA 1.144 63.205 62.100 -0.064 0.000 1.144 61 T CB -0.581 68.241 68.868 -0.077 0.000 0.864 61 T HN 0.315 nan 8.240 nan 0.000 0.444 62 F N 0.454 120.140 119.950 -0.441 0.000 2.234 62 F HA -0.028 4.500 4.527 0.001 0.000 0.299 62 F C 2.109 177.785 175.800 -0.206 0.000 1.087 62 F CA 0.614 58.348 58.000 -0.444 0.000 1.340 62 F CB -0.339 38.144 39.000 -0.862 0.000 1.031 62 F HN 0.160 nan 8.300 nan 0.000 0.500 63 Y N 1.030 121.288 120.300 -0.068 0.000 2.133 63 Y HA -0.220 4.331 4.550 0.002 0.000 0.287 63 Y C 2.512 178.347 175.900 -0.108 0.000 1.134 63 Y CA 2.088 60.145 58.100 -0.071 0.000 1.133 63 Y CB -0.819 37.621 38.460 -0.033 0.000 0.987 63 Y HN 0.109 nan 8.280 nan 0.000 0.502 64 Q N -0.917 118.851 119.800 -0.052 0.000 2.077 64 Q HA -0.315 4.026 4.340 0.002 0.000 0.206 64 Q C 2.259 178.152 176.000 -0.178 0.000 0.989 64 Q CA 2.017 57.764 55.803 -0.093 0.000 0.853 64 Q CB -0.567 28.179 28.738 0.013 0.000 0.907 64 Q HN 0.731 nan 8.270 nan 0.000 0.418 65 H N 0.092 118.975 119.070 -0.312 0.000 2.293 65 H HA -0.160 4.396 4.556 0.001 0.000 0.300 65 H C 2.239 177.307 175.328 -0.434 0.000 1.082 65 H CA 1.197 57.035 56.048 -0.350 0.000 1.308 65 H CB 0.083 29.610 29.762 -0.392 0.000 1.375 65 H HN 0.193 nan 8.280 nan 0.000 0.495 66 L N 1.094 121.913 121.223 -0.673 0.000 2.079 66 L HA -0.113 4.228 4.340 0.002 0.000 0.210 66 L C 2.557 179.134 176.870 -0.488 0.000 1.081 66 L CA 1.851 56.273 54.840 -0.697 0.000 0.752 66 L CB -0.785 40.860 42.059 -0.690 0.000 0.896 66 L HN 0.406 nan 8.230 nan 0.000 0.433 67 A N -0.957 121.520 122.820 -0.571 0.000 1.897 67 A HA -0.234 4.087 4.320 0.002 0.000 0.215 67 A C 2.066 179.502 177.584 -0.247 0.000 1.181 67 A CA 1.533 53.286 52.037 -0.473 0.000 0.620 67 A CB -0.915 17.693 19.000 -0.652 0.000 0.821 67 A HN 0.568 nan 8.150 nan 0.000 0.443 68 D N -0.099 120.178 120.400 -0.205 0.000 2.149 68 D HA -0.119 4.521 4.640 0.002 0.000 0.198 68 D C 1.809 178.053 176.300 -0.094 0.000 0.990 68 D CA 1.644 55.580 54.000 -0.107 0.000 0.839 68 D CB -0.019 40.742 40.800 -0.065 0.000 0.948 68 D HN 0.350 nan 8.370 nan 0.000 0.460 69 S N -0.693 114.927 115.700 -0.134 0.000 2.547 69 S HA -0.018 4.453 4.470 0.002 0.000 0.235 69 S C 0.633 175.173 174.600 -0.100 0.000 0.980 69 S CA 0.591 58.717 58.200 -0.124 0.000 0.941 69 S CB -0.005 63.070 63.200 -0.208 0.000 0.763 69 S HN 0.255 nan 8.310 nan 0.000 0.532 70 K N 1.569 121.911 120.400 -0.096 0.000 2.340 70 K HA 0.261 4.582 4.320 0.002 0.000 0.244 70 K C -0.462 176.117 176.600 -0.034 0.000 0.973 70 K CA -0.803 55.447 56.287 -0.061 0.000 0.828 70 K CB 0.891 33.355 32.500 -0.061 0.000 1.226 70 K HN -0.002 nan 8.250 nan 0.000 0.437 71 N N 1.836 120.526 118.700 -0.016 0.000 2.475 71 N HA -0.064 4.677 4.740 0.002 0.000 0.267 71 N C -0.131 175.382 175.510 0.006 0.000 1.169 71 N CA 0.202 53.251 53.050 -0.002 0.000 0.947 71 N CB 0.904 39.394 38.487 0.005 0.000 1.061 71 N HN 0.474 nan 8.380 nan 0.000 0.466 72 D N 2.317 122.726 120.400 0.014 0.000 2.203 72 D HA -0.174 4.467 4.640 0.002 0.000 0.199 72 D C 0.541 176.865 176.300 0.040 0.000 0.997 72 D CA 1.291 55.309 54.000 0.030 0.000 0.863 72 D CB 0.011 40.834 40.800 0.038 0.000 0.928 72 D HN 0.607 nan 8.370 nan 0.000 0.458 73 N N 1.184 119.907 118.700 0.038 0.000 2.421 73 N HA -0.026 4.715 4.740 0.002 0.000 0.201 73 N C -0.581 174.940 175.510 0.019 0.000 1.198 73 N CA 0.291 53.366 53.050 0.041 0.000 0.838 73 N CB 0.276 38.790 38.487 0.045 0.000 1.011 73 N HN 0.229 nan 8.380 nan 0.000 0.463 74 D N 0.256 120.664 120.400 0.015 0.000 2.192 74 D HA 0.236 4.876 4.640 0.002 0.000 0.246 74 D C -0.207 176.095 176.300 0.003 0.000 1.042 74 D CA -0.421 53.584 54.000 0.008 0.000 0.847 74 D CB 0.837 41.647 40.800 0.016 0.000 1.186 74 D HN -0.101 nan 8.370 nan 0.000 0.461 75 N N 1.488 120.180 118.700 -0.013 0.000 2.530 75 N HA 0.343 5.084 4.740 0.002 0.000 0.273 75 N C -0.487 175.052 175.510 0.049 0.000 1.173 75 N CA 0.053 53.086 53.050 -0.028 0.000 0.967 75 N CB 0.899 39.339 38.487 -0.078 0.000 1.109 75 N HN 0.368 nan 8.380 nan 0.000 0.453 76 I N 1.355 121.984 120.570 0.099 0.000 2.569 76 I HA 0.466 4.637 4.170 0.002 0.000 0.296 76 I C -1.087 175.213 176.117 0.305 0.000 1.028 76 I CA -0.786 60.635 61.300 0.203 0.000 1.082 76 I CB 1.663 39.810 38.000 0.245 0.000 1.264 76 I HN 0.276 nan 8.210 nan 0.000 0.429 77 F N 7.971 128.000 119.950 0.131 0.000 2.623 77 F HA 0.610 5.138 4.527 0.001 0.000 0.323 77 F C -1.857 174.081 175.800 0.231 0.000 1.158 77 F CA -0.782 57.295 58.000 0.127 0.000 1.030 77 F CB 1.467 40.482 39.000 0.026 0.000 1.280 77 F HN 0.178 nan 8.300 nan 0.000 0.474 78 L N 2.850 123.904 121.223 -0.281 0.000 2.582 78 L HA 0.575 4.916 4.340 0.002 0.000 0.257 78 L C -1.079 175.849 176.870 0.097 0.000 0.974 78 L CA -1.012 53.919 54.840 0.153 0.000 0.851 78 L CB 0.900 43.252 42.059 0.489 0.000 1.424 78 L HN 0.530 nan 8.230 nan 0.000 0.412 79 S N 2.065 117.955 115.700 0.318 0.000 2.473 79 S HA 0.537 5.008 4.470 0.002 0.000 0.312 79 S C -1.709 172.882 174.600 -0.015 0.000 1.087 79 S CA -0.903 57.308 58.200 0.018 0.000 1.077 79 S CB 0.466 63.623 63.200 -0.071 0.000 1.065 79 S HN 0.641 nan 8.310 nan 0.000 0.510 80 P HA -0.170 nan 4.420 nan 0.000 0.217 80 P C 1.647 179.011 177.300 0.106 0.000 1.151 80 P CA 0.666 63.823 63.100 0.096 0.000 0.849 80 P CB 0.107 31.900 31.700 0.156 0.000 0.787 81 L N -0.178 121.073 121.223 0.048 0.000 2.017 81 L HA -0.145 4.196 4.340 0.002 0.000 0.208 81 L C 2.182 179.126 176.870 0.123 0.000 1.073 81 L CA 2.804 57.706 54.840 0.103 0.000 0.745 81 L CB -1.362 40.719 42.059 0.037 0.000 0.894 81 L HN 0.118 nan 8.230 nan 0.000 0.432 82 S N -0.070 115.674 115.700 0.073 0.000 2.359 82 S HA -0.223 4.247 4.470 0.002 0.000 0.224 82 S C 2.035 176.649 174.600 0.024 0.000 1.035 82 S CA 1.411 59.668 58.200 0.095 0.000 1.018 82 S CB -0.859 62.443 63.200 0.170 0.000 0.876 82 S HN 0.454 nan 8.310 nan 0.000 0.448 83 I N 2.050 122.602 120.570 -0.030 0.000 2.069 83 I HA -0.226 3.945 4.170 0.002 0.000 0.237 83 I C 2.879 178.983 176.117 -0.021 0.000 1.053 83 I CA 1.736 63.031 61.300 -0.008 0.000 1.311 83 I CB -0.846 37.147 38.000 -0.012 0.000 1.030 83 I HN 0.306 nan 8.210 nan 0.000 0.398 84 S N 0.092 115.787 115.700 -0.008 0.000 2.387 84 S HA -0.201 4.270 4.470 0.002 0.000 0.230 84 S C 1.989 176.605 174.600 0.026 0.000 1.035 84 S CA 2.057 60.231 58.200 -0.044 0.000 1.014 84 S CB -0.490 62.877 63.200 0.279 0.000 0.836 84 S HN 0.501 nan 8.310 nan 0.000 0.466 85 T N 2.086 116.687 114.554 0.078 0.000 2.777 85 T HA 0.034 4.385 4.350 0.002 0.000 0.266 85 T C 2.160 176.656 174.700 -0.340 0.000 1.040 85 T CA 1.128 63.156 62.100 -0.120 0.000 1.141 85 T CB -0.432 68.563 68.868 0.211 0.000 0.868 85 T HN 0.472 nan 8.240 nan 0.000 0.444 86 A N 0.869 123.511 122.820 -0.298 0.000 1.898 86 A HA 0.055 4.376 4.320 0.002 0.000 0.216 86 A C 1.910 179.141 177.584 -0.589 0.000 1.181 86 A CA 1.179 52.950 52.037 -0.444 0.000 0.620 86 A CB -0.888 17.823 19.000 -0.483 0.000 0.819 86 A HN 0.447 nan 8.150 nan 0.000 0.442 87 F N 0.073 119.753 119.950 -0.450 0.000 2.325 87 F HA 0.055 4.583 4.527 0.001 0.000 0.299 87 F C 2.687 178.219 175.800 -0.447 0.000 1.090 87 F CA 0.617 58.307 58.000 -0.517 0.000 1.392 87 F CB -0.407 37.997 39.000 -0.994 0.000 1.053 87 F HN 0.250 nan 8.300 nan 0.000 0.521 88 A N -0.197 122.433 122.820 -0.316 0.000 1.969 88 A HA -0.187 4.134 4.320 0.002 0.000 0.218 88 A C 2.295 179.612 177.584 -0.445 0.000 1.169 88 A CA 1.457 53.324 52.037 -0.284 0.000 0.635 88 A CB -0.678 17.914 19.000 -0.680 0.000 0.810 88 A HN 0.384 nan 8.150 nan 0.000 0.445 89 M N -0.422 118.602 119.600 -0.960 0.000 2.132 89 M HA -0.124 4.357 4.480 0.002 0.000 0.263 89 M C 1.927 178.012 176.300 -0.359 0.000 1.065 89 M CA 2.251 56.885 55.300 -1.110 0.000 1.122 89 M CB -0.645 31.254 32.600 -1.168 0.000 1.365 89 M HN 0.398 nan 8.290 nan 0.000 0.411 90 T N 0.816 115.230 114.554 -0.233 0.000 2.788 90 T HA -0.176 4.175 4.350 0.002 0.000 0.268 90 T C 1.753 176.465 174.700 0.020 0.000 1.044 90 T CA 1.522 63.614 62.100 -0.014 0.000 1.139 90 T CB -0.315 68.534 68.868 -0.032 0.000 0.867 90 T HN 0.435 nan 8.240 nan 0.000 0.454 91 K N 0.869 121.279 120.400 0.016 0.000 2.211 91 K HA -0.051 4.270 4.320 0.002 0.000 0.204 91 K C 2.146 178.764 176.600 0.029 0.000 1.047 91 K CA 0.839 57.160 56.287 0.058 0.000 0.935 91 K CB -0.379 32.209 32.500 0.147 0.000 0.728 91 K HN 0.344 nan 8.250 nan 0.000 0.452 92 L N -0.333 120.893 121.223 0.006 0.000 2.137 92 L HA -0.196 4.145 4.340 0.002 0.000 0.213 92 L C 2.130 178.847 176.870 -0.255 0.000 1.085 92 L CA 1.577 56.356 54.840 -0.101 0.000 0.760 92 L CB -0.370 41.710 42.059 0.035 0.000 0.893 92 L HN 0.391 nan 8.230 nan 0.000 0.434 93 G N -1.574 106.929 108.800 -0.495 0.000 3.126 93 G HA2 0.384 4.345 3.960 0.002 0.000 0.224 93 G HA3 0.384 4.345 3.960 0.002 0.000 0.224 93 G C 0.449 175.152 174.900 -0.330 0.000 1.142 93 G CA 0.429 45.091 45.100 -0.729 0.000 0.759 93 G HN 0.342 nan 8.290 nan 0.000 0.550 94 A N -0.978 121.734 122.820 -0.180 0.000 2.252 94 A HA 0.749 5.070 4.320 0.002 0.000 0.305 94 A C -0.492 177.052 177.584 -0.066 0.000 1.097 94 A CA -0.369 51.606 52.037 -0.103 0.000 0.849 94 A CB 1.092 20.055 19.000 -0.061 0.000 1.142 94 A HN 0.258 nan 8.150 nan 0.000 0.499 95 c N -0.585 117.987 118.600 -0.047 0.000 3.318 95 c HA 0.556 5.127 4.570 0.002 0.000 0.329 95 c C 1.162 175.245 174.090 -0.012 0.000 1.449 95 c CA -0.323 55.992 56.329 -0.023 0.000 1.397 95 c CB 1.082 43.576 42.510 -0.028 0.000 1.810 95 c HN 1.145 nan 8.230 nan 0.000 0.449 96 N N 0.985 119.688 118.700 0.005 0.000 1.320 96 N HA -0.245 4.495 4.740 0.002 0.000 0.139 96 N C 0.324 175.838 175.510 0.007 0.000 0.550 96 N CA 2.339 55.396 53.050 0.012 0.000 1.036 96 N CB -0.927 37.562 38.487 0.002 0.000 1.344 96 N HN 0.805 nan 8.380 nan 0.000 0.468 97 D N 0.335 120.730 120.400 -0.007 0.000 2.249 97 D HA 0.074 4.715 4.640 0.002 0.000 0.205 97 D C 1.687 177.959 176.300 -0.046 0.000 0.962 97 D CA 1.245 55.233 54.000 -0.021 0.000 0.860 97 D CB -0.374 40.415 40.800 -0.019 0.000 0.955 97 D HN 0.475 nan 8.370 nan 0.000 0.505 98 T N 1.168 115.696 114.554 -0.044 0.000 2.708 98 T HA -0.167 4.183 4.350 0.002 0.000 0.266 98 T C 2.058 176.719 174.700 -0.065 0.000 1.037 98 T CA 0.741 62.804 62.100 -0.061 0.000 1.146 98 T CB -0.421 68.412 68.868 -0.058 0.000 0.865 98 T HN 0.104 nan 8.240 nan 0.000 0.435 99 L N 1.039 122.236 121.223 -0.044 0.000 2.013 99 L HA -0.168 4.173 4.340 0.002 0.000 0.212 99 L C 2.718 179.531 176.870 -0.094 0.000 1.073 99 L CA 1.803 56.627 54.840 -0.027 0.000 0.753 99 L CB -0.551 41.516 42.059 0.012 0.000 0.890 99 L HN 0.121 nan 8.230 nan 0.000 0.432 100 Q N 0.049 119.770 119.800 -0.132 0.000 2.096 100 Q HA -0.280 4.060 4.340 0.002 0.000 0.204 100 Q C 2.091 177.857 176.000 -0.389 0.000 0.982 100 Q CA 2.570 58.175 55.803 -0.330 0.000 0.850 100 Q CB -0.282 28.374 28.738 -0.136 0.000 0.901 100 Q HN 0.895 nan 8.270 nan 0.000 0.422 101 Q N -1.017 118.652 119.800 -0.218 0.000 2.331 101 Q HA 0.016 4.357 4.340 0.002 0.000 0.203 101 Q C 2.254 178.144 176.000 -0.183 0.000 0.944 101 Q CA 0.317 55.999 55.803 -0.202 0.000 0.892 101 Q CB -0.180 28.470 28.738 -0.146 0.000 0.983 101 Q HN 0.300 nan 8.270 nan 0.000 0.482 102 L N 0.176 121.334 121.223 -0.108 0.000 2.027 102 L HA -0.125 4.216 4.340 0.002 0.000 0.206 102 L C 2.615 179.495 176.870 0.017 0.000 1.074 102 L CA 0.936 55.790 54.840 0.023 0.000 0.745 102 L CB -0.376 41.737 42.059 0.091 0.000 0.898 102 L HN 0.313 nan 8.230 nan 0.000 0.433 103 M N -0.566 119.003 119.600 -0.052 0.000 2.149 103 M HA -0.230 4.251 4.480 0.002 0.000 0.261 103 M C 2.028 178.250 176.300 -0.131 0.000 1.064 103 M CA 1.802 57.087 55.300 -0.026 0.000 1.102 103 M CB -0.853 31.653 32.600 -0.157 0.000 1.369 103 M HN 0.330 nan 8.290 nan 0.000 0.408 104 E N -0.726 119.335 120.200 -0.232 0.000 2.140 104 E HA -0.054 4.297 4.350 0.002 0.000 0.191 104 E C 2.144 178.612 176.600 -0.220 0.000 0.973 104 E CA 0.592 56.877 56.400 -0.192 0.000 0.829 104 E CB 0.183 29.765 29.700 -0.198 0.000 0.781 104 E HN 0.255 nan 8.360 nan 0.000 0.466 105 V N 0.725 120.431 119.914 -0.346 0.000 2.358 105 V HA -0.191 3.930 4.120 0.002 0.000 0.246 105 V C 1.488 177.209 176.094 -0.622 0.000 1.047 105 V CA 1.478 63.476 62.300 -0.503 0.000 1.035 105 V CB -0.387 30.959 31.823 -0.796 0.000 0.658 105 V HN 0.192 nan 8.190 nan 0.000 0.452 106 F N 0.049 119.673 119.950 -0.544 0.000 2.769 106 F HA 0.252 4.780 4.527 0.001 0.000 0.304 106 F C 1.302 176.698 175.800 -0.673 0.000 1.158 106 F CA -0.140 57.304 58.000 -0.926 0.000 1.398 106 F CB -0.753 37.383 39.000 -1.440 0.000 1.094 106 F HN 0.025 nan 8.300 nan 0.000 0.553 107 K N -1.794 118.475 120.400 -0.218 0.000 3.274 107 K HA -0.251 4.070 4.320 0.002 0.000 0.305 107 K C 0.758 177.402 176.600 0.074 0.000 1.225 107 K CA 0.551 56.816 56.287 -0.036 0.000 0.904 107 K CB -2.250 30.295 32.500 0.075 0.000 1.227 107 K HN 0.226 nan 8.250 nan 0.000 0.453 108 F N 1.139 121.162 119.950 0.122 0.000 2.408 108 F HA -0.123 4.405 4.527 0.002 0.000 0.300 108 F C 2.108 177.978 175.800 0.117 0.000 1.090 108 F CA 1.428 59.499 58.000 0.117 0.000 1.427 108 F CB -0.522 38.541 39.000 0.105 0.000 1.070 108 F HN 0.324 nan 8.300 nan 0.000 0.549 109 D N -0.963 119.604 120.400 0.278 0.000 2.350 109 D HA -0.130 4.511 4.640 0.002 0.000 0.216 109 D C 1.385 177.805 176.300 0.200 0.000 0.968 109 D CA 1.182 55.349 54.000 0.279 0.000 0.894 109 D CB -0.916 40.064 40.800 0.300 0.000 0.909 109 D HN 0.212 nan 8.370 nan 0.000 0.520 110 T N 0.953 115.609 114.554 0.170 0.000 3.035 110 T HA 0.051 4.402 4.350 0.002 0.000 0.268 110 T C 1.284 176.060 174.700 0.127 0.000 1.109 110 T CA 0.150 62.324 62.100 0.124 0.000 1.119 110 T CB -0.038 68.891 68.868 0.103 0.000 0.900 110 T HN 0.255 nan 8.240 nan 0.000 0.503 111 I N 2.694 123.365 120.570 0.169 0.000 2.293 111 I HA 0.110 4.281 4.170 0.002 0.000 0.299 111 I C 0.731 176.936 176.117 0.147 0.000 1.153 111 I CA -0.360 61.047 61.300 0.178 0.000 1.302 111 I CB 0.005 38.154 38.000 0.247 0.000 1.460 111 I HN 0.061 nan 8.210 nan 0.000 0.552 112 S N 5.379 121.147 115.700 0.113 0.000 2.563 112 S HA -0.024 4.447 4.470 0.002 0.000 0.284 112 S C 1.053 175.707 174.600 0.091 0.000 1.331 112 S CA 0.176 58.426 58.200 0.084 0.000 1.047 112 S CB 0.279 63.517 63.200 0.064 0.000 0.859 112 S HN 0.724 nan 8.310 nan 0.000 0.514 113 E N -0.136 120.099 120.200 0.058 0.000 3.170 113 E HA -0.155 4.195 4.350 0.002 0.000 0.284 113 E C -0.675 175.958 176.600 0.056 0.000 0.967 113 E CA 1.017 57.445 56.400 0.047 0.000 0.919 113 E CB -0.893 28.840 29.700 0.055 0.000 1.469 113 E HN 0.509 nan 8.360 nan 0.000 0.444 114 K N 0.583 121.019 120.400 0.060 0.000 2.203 114 K HA 0.438 4.759 4.320 0.002 0.000 0.251 114 K C 0.463 177.061 176.600 -0.003 0.000 0.944 114 K CA -0.347 55.961 56.287 0.035 0.000 0.829 114 K CB 1.633 34.160 32.500 0.045 0.000 1.125 114 K HN 0.108 nan 8.250 nan 0.000 0.430 115 T N -2.414 112.124 114.554 -0.025 0.000 2.928 115 T HA 0.142 4.493 4.350 0.002 0.000 0.284 115 T C 1.418 176.115 174.700 -0.006 0.000 1.008 115 T CA -0.538 61.556 62.100 -0.010 0.000 1.057 115 T CB 1.167 70.030 68.868 -0.009 0.000 1.018 115 T HN 0.476 nan 8.240 nan 0.000 0.493 116 S N 1.158 116.899 115.700 0.069 0.000 2.407 116 S HA -0.272 4.199 4.470 0.002 0.000 0.235 116 S C 1.567 176.189 174.600 0.037 0.000 1.036 116 S CA 1.618 59.863 58.200 0.075 0.000 1.013 116 S CB -0.871 62.428 63.200 0.165 0.000 0.820 116 S HN 0.917 nan 8.310 nan 0.000 0.476 117 D N 0.943 121.391 120.400 0.080 0.000 2.144 117 D HA -0.191 4.449 4.640 0.002 0.000 0.200 117 D C 1.847 178.180 176.300 0.054 0.000 0.978 117 D CA 0.960 55.053 54.000 0.156 0.000 0.833 117 D CB -0.506 40.352 40.800 0.096 0.000 0.961 117 D HN 0.318 nan 8.370 nan 0.000 0.470 118 Q N 0.285 120.025 119.800 -0.100 0.000 2.181 118 Q HA -0.110 4.231 4.340 0.002 0.000 0.205 118 Q C 2.525 178.150 176.000 -0.626 0.000 0.980 118 Q CA 0.533 56.169 55.803 -0.278 0.000 0.862 118 Q CB -0.199 28.322 28.738 -0.363 0.000 0.905 118 Q HN 0.472 nan 8.270 nan 0.000 0.429 119 I N 0.428 120.641 120.570 -0.594 0.000 2.264 119 I HA -0.265 3.906 4.170 0.002 0.000 0.248 119 I C 2.050 177.944 176.117 -0.371 0.000 1.111 119 I CA 1.479 62.398 61.300 -0.635 0.000 1.382 119 I CB -1.359 36.286 38.000 -0.593 0.000 1.060 119 I HN 0.297 nan 8.210 nan 0.000 0.418 120 H N -1.021 118.056 119.070 0.012 0.000 2.470 120 H HA -0.095 4.462 4.556 0.001 0.000 0.289 120 H C 2.074 177.483 175.328 0.134 0.000 1.033 120 H CA 0.901 57.017 56.048 0.113 0.000 1.331 120 H CB -0.284 29.562 29.762 0.140 0.000 1.414 120 H HN 0.260 nan 8.280 nan 0.000 0.545 121 F N 1.395 121.395 119.950 0.083 0.000 2.113 121 F HA -0.171 4.357 4.527 0.001 0.000 0.297 121 F C 1.915 177.868 175.800 0.255 0.000 1.103 121 F CA 0.789 58.879 58.000 0.149 0.000 1.248 121 F CB -0.514 38.596 39.000 0.183 0.000 0.999 121 F HN -0.121 nan 8.300 nan 0.000 0.475 122 F N -0.334 119.557 119.950 -0.098 0.000 2.126 122 F HA -0.169 4.358 4.527 0.001 0.000 0.299 122 F C 2.385 177.992 175.800 -0.320 0.000 1.096 122 F CA 0.894 58.726 58.000 -0.279 0.000 1.255 122 F CB -1.939 36.950 39.000 -0.184 0.000 0.997 122 F HN -0.013 nan 8.300 nan 0.000 0.479 123 F N 0.295 120.204 119.950 -0.068 0.000 2.216 123 F HA -0.113 4.415 4.527 0.002 0.000 0.300 123 F C 2.427 178.079 175.800 -0.247 0.000 1.085 123 F CA 1.065 58.964 58.000 -0.168 0.000 1.326 123 F CB -0.775 38.097 39.000 -0.213 0.000 1.027 123 F HN -0.052 nan 8.300 nan 0.000 0.497 124 A N -0.351 122.419 122.820 -0.083 0.000 1.902 124 A HA -0.161 4.160 4.320 0.002 0.000 0.217 124 A C 2.339 179.821 177.584 -0.170 0.000 1.181 124 A CA 1.363 53.322 52.037 -0.130 0.000 0.623 124 A CB -0.358 18.602 19.000 -0.066 0.000 0.818 124 A HN 0.085 nan 8.150 nan 0.000 0.443 125 K N -0.540 119.675 120.400 -0.309 0.000 1.984 125 K HA -0.067 4.254 4.320 0.002 0.000 0.209 125 K C 1.941 178.413 176.600 -0.213 0.000 1.046 125 K CA 1.247 57.348 56.287 -0.310 0.000 0.934 125 K CB -1.163 31.058 32.500 -0.465 0.000 0.717 125 K HN 0.420 nan 8.250 nan 0.000 0.438 126 L N 2.303 123.389 121.223 -0.229 0.000 2.013 126 L HA -0.229 4.112 4.340 0.002 0.000 0.212 126 L C 1.664 178.426 176.870 -0.181 0.000 1.073 126 L CA 1.870 56.578 54.840 -0.219 0.000 0.753 126 L CB -0.767 41.106 42.059 -0.310 0.000 0.890 126 L HN 0.154 nan 8.230 nan 0.000 0.432 127 N N -0.910 117.736 118.700 -0.091 0.000 2.120 127 N HA -0.216 4.525 4.740 0.002 0.000 0.188 127 N C 2.093 177.598 175.510 -0.007 0.000 1.024 127 N CA 1.482 54.534 53.050 0.003 0.000 0.852 127 N CB -1.023 37.573 38.487 0.183 0.000 1.003 127 N HN 0.657 nan 8.380 nan 0.000 0.424 128 c N 1.207 119.795 118.600 -0.021 0.000 2.388 128 c HA -0.083 4.488 4.570 0.002 0.000 0.277 128 c C 2.742 176.811 174.090 -0.035 0.000 1.210 128 c CA 1.086 57.412 56.329 -0.005 0.000 1.743 128 c CB -0.851 41.639 42.510 -0.034 0.000 2.047 128 c HN 0.319 nan 8.230 nan 0.000 0.458 129 R N 0.305 120.750 120.500 -0.091 0.000 2.070 129 R HA 0.015 4.356 4.340 0.002 0.000 0.233 129 R C 2.296 178.507 176.300 -0.147 0.000 1.137 129 R CA 1.821 57.860 56.100 -0.101 0.000 0.945 129 R CB -0.812 29.419 30.300 -0.115 0.000 0.845 129 R HN 0.670 nan 8.270 nan 0.000 0.430 130 L N -1.026 120.023 121.223 -0.291 0.000 2.083 130 L HA -0.165 4.175 4.340 0.002 0.000 0.209 130 L C 0.479 177.089 176.870 -0.434 0.000 1.083 130 L CA 1.063 55.606 54.840 -0.495 0.000 0.752 130 L CB -0.056 41.412 42.059 -0.986 0.000 0.899 130 L HN 0.261 nan 8.230 nan 0.000 0.433 131 Y N -0.188 120.132 120.300 0.033 0.000 2.724 131 Y HA 0.280 4.831 4.550 0.002 0.000 0.370 131 Y C 0.748 176.669 175.900 0.036 0.000 0.978 131 Y CA -1.382 56.745 58.100 0.045 0.000 1.443 131 Y CB -0.682 37.809 38.460 0.050 0.000 1.386 131 Y HN -0.009 nan 8.280 nan 0.000 0.557 138 S N 1.064 116.773 115.700 0.016 0.000 2.789 138 S HA 0.575 5.046 4.470 0.002 0.000 0.286 138 S C -0.943 173.667 174.600 0.017 0.000 1.153 138 S CA -0.871 57.332 58.200 0.006 0.000 1.084 138 S CB 1.347 64.656 63.200 0.182 0.000 1.036 138 S HN 0.202 nan 8.310 nan 0.000 0.484 139 K N 1.985 122.323 120.400 -0.102 0.000 2.183 139 K HA 0.546 4.867 4.320 0.002 0.000 0.274 139 K C -1.456 175.213 176.600 0.115 0.000 1.009 139 K CA -0.811 55.474 56.287 -0.003 0.000 0.888 139 K CB 1.289 33.756 32.500 -0.056 0.000 1.078 139 K HN 0.486 nan 8.250 nan 0.000 0.459 140 L N 3.800 125.159 121.223 0.228 0.000 2.372 140 L HA 0.321 4.662 4.340 0.002 0.000 0.273 140 L C -1.327 175.710 176.870 0.278 0.000 0.989 140 L CA -0.619 54.425 54.840 0.339 0.000 0.841 140 L CB 1.933 44.237 42.059 0.409 0.000 1.225 140 L HN 0.283 nan 8.230 nan 0.000 0.414 141 V N 2.512 122.572 119.914 0.243 0.000 2.448 141 V HA 0.572 4.693 4.120 0.002 0.000 0.295 141 V C -0.178 175.951 176.094 0.059 0.000 1.025 141 V CA -0.627 61.749 62.300 0.127 0.000 0.859 141 V CB 1.868 33.801 31.823 0.183 0.000 0.988 141 V HN 0.749 nan 8.190 nan 0.000 0.431 142 S N 3.821 119.446 115.700 -0.125 0.000 2.448 142 S HA 0.671 5.142 4.470 0.002 0.000 0.320 142 S C 0.207 174.785 174.600 -0.036 0.000 1.071 142 S CA -0.426 57.714 58.200 -0.101 0.000 1.113 142 S CB 1.352 64.366 63.200 -0.309 0.000 0.972 142 S HN 1.001 nan 8.310 nan 0.000 0.465 143 A N 4.098 126.911 122.820 -0.011 0.000 2.260 143 A HA 0.616 4.937 4.320 0.002 0.000 0.312 143 A C 0.030 177.767 177.584 0.254 0.000 1.321 143 A CA -0.598 51.409 52.037 -0.050 0.000 0.928 143 A CB 0.070 18.826 19.000 -0.406 0.000 1.158 143 A HN 0.694 nan 8.150 nan 0.000 0.542 144 N N 1.868 120.839 118.700 0.451 0.000 2.397 144 N HA 0.538 5.279 4.740 0.002 0.000 0.291 144 N C -1.151 174.391 175.510 0.052 0.000 1.065 144 N CA -0.286 52.898 53.050 0.223 0.000 0.884 144 N CB 2.028 40.549 38.487 0.058 0.000 1.551 144 N HN 0.805 nan 8.380 nan 0.000 0.487 145 R N 1.484 121.903 120.500 -0.134 0.000 2.716 145 R HA 0.483 4.824 4.340 0.002 0.000 0.271 145 R C -1.834 174.159 176.300 -0.512 0.000 1.028 145 R CA -0.704 55.057 56.100 -0.565 0.000 0.883 145 R CB 1.520 31.081 30.300 -1.231 0.000 1.250 145 R HN 0.365 nan 8.270 nan 0.000 0.465 146 L N 2.653 123.483 121.223 -0.655 0.000 2.372 146 L HA 0.559 4.900 4.340 0.002 0.000 0.273 146 L C -1.781 174.838 176.870 -0.418 0.000 0.989 146 L CA -0.074 54.549 54.840 -0.362 0.000 0.841 146 L CB 1.184 43.078 42.059 -0.276 0.000 1.225 146 L HN 0.439 nan 8.230 nan 0.000 0.414 147 F N 3.169 123.134 119.950 0.026 0.000 2.480 147 F HA 0.898 5.427 4.527 0.002 0.000 0.329 147 F C 0.861 176.759 175.800 0.164 0.000 1.091 147 F CA -0.593 57.429 58.000 0.038 0.000 0.972 147 F CB 2.292 41.350 39.000 0.097 0.000 1.150 147 F HN 0.555 nan 8.300 nan 0.000 0.467 148 G N 1.467 110.374 108.800 0.178 0.000 2.633 148 G HA2 0.465 4.426 3.960 0.002 0.000 0.299 148 G HA3 0.465 4.426 3.960 0.002 0.000 0.299 148 G C -2.621 172.216 174.900 -0.106 0.000 1.501 148 G CA -0.641 44.514 45.100 0.092 0.000 0.887 148 G HN 0.610 nan 8.290 nan 0.000 0.561 149 D N -0.372 119.940 120.400 -0.146 0.000 2.530 149 D HA 0.431 5.072 4.640 0.002 0.000 0.193 149 D C -0.877 175.409 176.300 -0.024 0.000 1.243 149 D CA -0.444 53.492 54.000 -0.107 0.000 0.803 149 D CB 1.298 42.008 40.800 -0.150 0.000 1.955 149 D HN 0.493 nan 8.370 nan 0.000 0.529 150 K N 2.322 122.712 120.400 -0.016 0.000 3.152 150 K HA 0.237 4.558 4.320 0.002 0.000 0.206 150 K C -0.763 175.823 176.600 -0.024 0.000 1.284 150 K CA -0.316 55.975 56.287 0.006 0.000 0.813 150 K CB -0.047 32.479 32.500 0.043 0.000 1.185 150 K HN 0.354 nan 8.250 nan 0.000 0.550 151 S N 0.833 116.511 115.700 -0.036 0.000 3.477 151 S HA -0.212 4.259 4.470 0.002 0.000 0.371 151 S C -0.142 174.407 174.600 -0.086 0.000 0.965 151 S CA 0.500 58.671 58.200 -0.048 0.000 1.239 151 S CB -0.843 62.339 63.200 -0.030 0.000 0.918 151 S HN 0.440 nan 8.310 nan 0.000 0.498 152 L N 2.397 123.540 121.223 -0.133 0.000 2.295 152 L HA 0.298 4.639 4.340 0.002 0.000 0.288 152 L C 0.591 177.262 176.870 -0.333 0.000 1.079 152 L CA 0.771 55.452 54.840 -0.264 0.000 0.830 152 L CB 0.846 42.704 42.059 -0.336 0.000 1.200 152 L HN 0.212 nan 8.230 nan 0.000 0.438 153 T N 4.507 118.904 114.554 -0.262 0.000 2.749 153 T HA 0.460 4.811 4.350 0.002 0.000 0.287 153 T C -0.103 174.493 174.700 -0.173 0.000 0.970 153 T CA -0.305 61.707 62.100 -0.146 0.000 0.980 153 T CB 0.168 69.006 68.868 -0.049 0.000 0.924 153 T HN 0.032 nan 8.240 nan 0.000 0.456 154 F N 2.627 122.595 119.950 0.029 0.000 2.389 154 F HA 0.270 4.797 4.527 0.001 0.000 0.337 154 F C 1.326 177.178 175.800 0.087 0.000 1.112 154 F CA -0.939 57.121 58.000 0.100 0.000 1.192 154 F CB 0.545 39.584 39.000 0.065 0.000 1.185 154 F HN 0.437 nan 8.300 nan 0.000 0.552 155 N N 2.511 121.382 118.700 0.285 0.000 2.492 155 N HA -0.065 4.676 4.740 0.002 0.000 0.260 155 N C 1.023 176.635 175.510 0.170 0.000 1.215 155 N CA 0.010 53.157 53.050 0.163 0.000 0.923 155 N CB 0.716 39.266 38.487 0.105 0.000 1.092 155 N HN 0.609 nan 8.380 nan 0.000 0.448 156 E N 1.837 122.096 120.200 0.097 0.000 2.095 156 E HA -0.271 4.080 4.350 0.002 0.000 0.212 156 E C 1.590 178.227 176.600 0.061 0.000 1.044 156 E CA 2.599 59.037 56.400 0.063 0.000 0.857 156 E CB -0.925 28.799 29.700 0.039 0.000 0.764 156 E HN 0.867 nan 8.360 nan 0.000 0.462 157 T N -1.015 113.581 114.554 0.070 0.000 2.867 157 T HA -0.168 4.183 4.350 0.002 0.000 0.268 157 T C 1.932 176.697 174.700 0.108 0.000 1.057 157 T CA 1.119 63.257 62.100 0.064 0.000 1.136 157 T CB -0.525 68.372 68.868 0.048 0.000 0.874 157 T HN 0.098 nan 8.240 nan 0.000 0.466 158 Y N 2.671 122.961 120.300 -0.017 0.000 2.070 158 Y HA -0.145 4.405 4.550 0.001 0.000 0.280 158 Y C 2.582 178.444 175.900 -0.064 0.000 1.148 158 Y CA 1.333 59.413 58.100 -0.033 0.000 1.125 158 Y CB -1.046 37.427 38.460 0.022 0.000 0.975 158 Y HN 0.319 nan 8.280 nan 0.000 0.492 159 Q N -0.297 119.467 119.800 -0.060 0.000 2.062 159 Q HA -0.264 4.077 4.340 0.002 0.000 0.209 159 Q C 1.896 177.805 176.000 -0.151 0.000 0.996 159 Q CA 1.999 57.680 55.803 -0.204 0.000 0.859 159 Q CB -0.334 28.343 28.738 -0.102 0.000 0.920 159 Q HN 0.474 nan 8.270 nan 0.000 0.415 160 D N 0.167 120.531 120.400 -0.060 0.000 2.117 160 D HA -0.090 4.551 4.640 0.002 0.000 0.198 160 D C 1.867 178.150 176.300 -0.028 0.000 0.982 160 D CA 0.989 54.965 54.000 -0.040 0.000 0.828 160 D CB -0.088 40.706 40.800 -0.010 0.000 0.967 160 D HN 0.265 nan 8.370 nan 0.000 0.464 161 I N 0.535 121.101 120.570 -0.007 0.000 2.500 161 I HA -0.155 4.016 4.170 0.002 0.000 0.252 161 I C 2.230 178.373 176.117 0.045 0.000 1.142 161 I CA 0.481 61.794 61.300 0.022 0.000 1.451 161 I CB -0.048 37.968 38.000 0.027 0.000 1.093 161 I HN -0.153 nan 8.210 nan 0.000 0.430 162 S N 0.421 116.098 115.700 -0.037 0.000 2.368 162 S HA -0.240 4.231 4.470 0.002 0.000 0.225 162 S C 1.948 176.522 174.600 -0.044 0.000 1.030 162 S CA 1.592 59.754 58.200 -0.063 0.000 0.999 162 S CB -0.288 62.696 63.200 -0.361 0.000 0.844 162 S HN 0.520 nan 8.310 nan 0.000 0.459 163 E N 1.017 121.159 120.200 -0.097 0.000 2.051 163 E HA -0.132 4.219 4.350 0.002 0.000 0.192 163 E C 2.058 178.642 176.600 -0.028 0.000 0.991 163 E CA 0.965 57.317 56.400 -0.079 0.000 0.799 163 E CB -0.187 29.457 29.700 -0.093 0.000 0.748 163 E HN 0.460 nan 8.360 nan 0.000 0.449 164 L N -0.007 121.209 121.223 -0.012 0.000 1.982 164 L HA -0.103 4.238 4.340 0.002 0.000 0.206 164 L C 2.395 179.260 176.870 -0.008 0.000 1.078 164 L CA 1.033 55.873 54.840 -0.000 0.000 0.749 164 L CB -0.243 41.822 42.059 0.010 0.000 0.894 164 L HN 0.071 nan 8.230 nan 0.000 0.436 165 V N -1.058 118.840 119.914 -0.026 0.000 2.515 165 V HA -0.259 3.862 4.120 0.002 0.000 0.250 165 V C 1.657 177.566 176.094 -0.308 0.000 1.058 165 V CA 1.682 63.878 62.300 -0.173 0.000 1.064 165 V CB -0.587 31.099 31.823 -0.229 0.000 0.675 165 V HN 0.494 nan 8.190 nan 0.000 0.461 166 Y N -0.436 119.860 120.300 -0.007 0.000 2.445 166 Y HA 0.469 5.020 4.550 0.002 0.000 0.247 166 Y C 1.863 177.735 175.900 -0.047 0.000 1.129 166 Y CA 0.349 58.435 58.100 -0.023 0.000 1.251 166 Y CB 0.379 38.783 38.460 -0.095 0.000 1.176 166 Y HN 0.263 nan 8.280 nan 0.000 0.522 167 G N 0.958 109.795 108.800 0.062 0.000 2.198 167 G HA2 -0.167 3.794 3.960 0.002 0.000 0.260 167 G HA3 -0.167 3.794 3.960 0.002 0.000 0.260 167 G C 0.134 175.014 174.900 -0.032 0.000 1.025 167 G CA 0.194 45.296 45.100 0.004 0.000 0.769 167 G HN 0.606 nan 8.290 nan 0.000 0.507 168 A N -0.619 122.157 122.820 -0.072 0.000 2.306 168 A HA 0.831 5.152 4.320 0.002 0.000 0.330 168 A C 0.274 177.694 177.584 -0.273 0.000 1.146 168 A CA -0.137 51.792 52.037 -0.180 0.000 0.827 168 A CB 1.163 20.014 19.000 -0.248 0.000 1.178 168 A HN 0.519 nan 8.150 nan 0.000 0.490 169 K N 1.550 121.727 120.400 -0.371 0.000 2.207 169 K HA 0.610 4.931 4.320 0.002 0.000 0.255 169 K C -1.458 174.767 176.600 -0.625 0.000 0.941 169 K CA -0.493 55.532 56.287 -0.438 0.000 0.825 169 K CB 0.912 33.175 32.500 -0.396 0.000 1.119 169 K HN 0.659 nan 8.250 nan 0.000 0.430 170 L N 4.511 125.291 121.223 -0.738 0.000 2.270 170 L HA 0.276 4.617 4.340 0.002 0.000 0.286 170 L C 0.083 176.457 176.870 -0.826 0.000 1.059 170 L CA -0.331 53.861 54.840 -1.081 0.000 0.839 170 L CB 1.056 42.053 42.059 -1.769 0.000 1.221 170 L HN 0.540 nan 8.230 nan 0.000 0.431 171 Q N 6.033 125.472 119.800 -0.602 0.000 2.331 171 Q HA 0.315 4.656 4.340 0.002 0.000 0.257 171 Q C -2.245 173.714 176.000 -0.068 0.000 0.957 171 Q CA -1.913 53.699 55.803 -0.319 0.000 0.923 171 Q CB 1.726 30.258 28.738 -0.344 0.000 1.212 171 Q HN 0.278 nan 8.270 nan 0.000 0.443 172 P HA 0.003 nan 4.420 nan 0.000 0.265 172 P C -0.972 176.274 177.300 -0.091 0.000 1.222 172 P CA 0.508 63.617 63.100 0.015 0.000 0.767 172 P CB 0.459 32.179 31.700 0.033 0.000 0.801 173 L N 3.261 124.339 121.223 -0.241 0.000 2.410 173 L HA 0.264 4.605 4.340 0.002 0.000 0.270 173 L C 0.344 176.934 176.870 -0.466 0.000 0.983 173 L CA -0.840 53.781 54.840 -0.364 0.000 0.822 173 L CB 2.318 44.056 42.059 -0.536 0.000 1.285 173 L HN 0.220 nan 8.230 nan 0.000 0.409 174 D N 2.466 122.729 120.400 -0.228 0.000 2.489 174 D HA 0.014 4.654 4.640 0.002 0.000 0.237 174 D C 0.796 177.092 176.300 -0.007 0.000 1.212 174 D CA 0.140 54.072 54.000 -0.114 0.000 1.058 174 D CB 0.237 41.014 40.800 -0.039 0.000 1.098 174 D HN 0.204 nan 8.370 nan 0.000 0.509 175 F N 1.924 121.884 119.950 0.017 0.000 2.206 175 F HA 0.029 4.558 4.527 0.003 0.000 0.298 175 F C 2.278 178.086 175.800 0.012 0.000 1.090 175 F CA 0.595 58.603 58.000 0.013 0.000 1.323 175 F CB -0.505 38.506 39.000 0.019 0.000 1.028 175 F HN 0.315 nan 8.300 nan 0.000 0.492 176 K N 0.272 120.788 120.400 0.193 0.000 1.977 176 K HA -0.193 4.128 4.320 0.002 0.000 0.218 176 K C 2.016 178.664 176.600 0.081 0.000 1.051 176 K CA 1.934 58.289 56.287 0.114 0.000 0.953 176 K CB -0.030 32.515 32.500 0.074 0.000 0.727 176 K HN 0.036 nan 8.250 nan 0.000 0.445 177 E N -0.160 120.076 120.200 0.060 0.000 2.170 177 E HA -0.061 4.290 4.350 0.002 0.000 0.191 177 E C 0.312 176.940 176.600 0.047 0.000 0.981 177 E CA 0.573 57.000 56.400 0.044 0.000 0.830 177 E CB 0.065 29.782 29.700 0.028 0.000 0.775 177 E HN 0.188 nan 8.360 nan 0.000 0.470 178 N N -0.168 118.568 118.700 0.061 0.000 2.707 178 N HA 0.231 4.972 4.740 0.002 0.000 0.249 178 N C 0.037 175.602 175.510 0.092 0.000 1.299 178 N CA 0.136 53.221 53.050 0.058 0.000 0.769 178 N CB 0.840 39.349 38.487 0.037 0.000 1.236 178 N HN -0.094 nan 8.380 nan 0.000 0.524 179 A N 1.864 124.745 122.820 0.101 0.000 1.902 179 A HA -0.186 4.135 4.320 0.002 0.000 0.217 179 A C 1.802 179.431 177.584 0.075 0.000 1.181 179 A CA 1.879 53.989 52.037 0.120 0.000 0.623 179 A CB -0.363 18.670 19.000 0.055 0.000 0.818 179 A HN 0.779 nan 8.150 nan 0.000 0.443 180 E N -0.881 119.343 120.200 0.040 0.000 2.051 180 E HA -0.292 4.059 4.350 0.002 0.000 0.192 180 E C 1.996 178.608 176.600 0.021 0.000 0.991 180 E CA 1.471 57.882 56.400 0.019 0.000 0.799 180 E CB -0.394 29.311 29.700 0.009 0.000 0.748 180 E HN 0.501 nan 8.360 nan 0.000 0.449 181 Q N 0.872 120.689 119.800 0.028 0.000 2.124 181 Q HA -0.051 4.290 4.340 0.002 0.000 0.202 181 Q C 2.280 178.296 176.000 0.026 0.000 0.977 181 Q CA 1.740 57.556 55.803 0.020 0.000 0.850 181 Q CB -0.203 28.545 28.738 0.017 0.000 0.901 181 Q HN 0.254 nan 8.270 nan 0.000 0.429 182 S N -0.193 115.545 115.700 0.065 0.000 2.359 182 S HA -0.206 4.265 4.470 0.002 0.000 0.224 182 S C 1.774 176.406 174.600 0.055 0.000 1.035 182 S CA 1.410 59.667 58.200 0.096 0.000 1.018 182 S CB -0.255 63.139 63.200 0.324 0.000 0.876 182 S HN 0.374 nan 8.310 nan 0.000 0.448 183 R N 1.154 121.682 120.500 0.047 0.000 2.082 183 R HA -0.134 4.207 4.340 0.002 0.000 0.234 183 R C 2.438 178.715 176.300 -0.039 0.000 1.136 183 R CA 1.557 57.644 56.100 -0.021 0.000 0.935 183 R CB -0.682 29.599 30.300 -0.033 0.000 0.842 183 R HN 0.370 nan 8.270 nan 0.000 0.430 184 A N 0.793 123.600 122.820 -0.021 0.000 1.927 184 A HA -0.217 4.104 4.320 0.002 0.000 0.220 184 A C 2.387 179.965 177.584 -0.010 0.000 1.185 184 A CA 2.154 54.180 52.037 -0.018 0.000 0.639 184 A CB -0.895 18.099 19.000 -0.010 0.000 0.820 184 A HN 0.615 nan 8.150 nan 0.000 0.451 185 A N -0.443 122.370 122.820 -0.012 0.000 1.930 185 A HA -0.036 4.285 4.320 0.002 0.000 0.217 185 A C 2.142 179.734 177.584 0.014 0.000 1.175 185 A CA 1.456 53.495 52.037 0.004 0.000 0.627 185 A CB -0.532 18.460 19.000 -0.012 0.000 0.815 185 A HN 0.519 nan 8.150 nan 0.000 0.443 186 I N -0.109 120.400 120.570 -0.102 0.000 2.163 186 I HA -0.245 3.926 4.170 0.002 0.000 0.240 186 I C 2.102 178.287 176.117 0.113 0.000 1.081 186 I CA 1.262 62.469 61.300 -0.155 0.000 1.353 186 I CB -0.471 37.249 38.000 -0.468 0.000 1.054 186 I HN 0.272 nan 8.210 nan 0.000 0.407 187 N N 0.948 119.663 118.700 0.027 0.000 2.149 187 N HA -0.222 4.518 4.740 0.002 0.000 0.188 187 N C 1.755 177.282 175.510 0.028 0.000 1.019 187 N CA 1.191 54.254 53.050 0.022 0.000 0.857 187 N CB -0.315 38.154 38.487 -0.031 0.000 0.997 187 N HN 0.200 nan 8.380 nan 0.000 0.426 188 K N 0.151 120.579 120.400 0.047 0.000 2.057 188 K HA -0.119 4.202 4.320 0.002 0.000 0.206 188 K C 1.880 178.532 176.600 0.086 0.000 1.050 188 K CA 0.846 57.157 56.287 0.040 0.000 0.935 188 K CB -0.635 31.893 32.500 0.047 0.000 0.715 188 K HN 0.278 nan 8.250 nan 0.000 0.439 189 W N 0.303 121.605 121.300 0.004 0.000 2.358 189 W HA -0.176 4.484 4.660 0.001 0.000 0.303 189 W C 1.494 178.023 176.519 0.017 0.000 1.208 189 W CA 1.765 59.130 57.345 0.033 0.000 1.274 189 W CB -0.468 29.062 29.460 0.117 0.000 1.138 189 W HN -0.098 nan 8.180 nan 0.000 0.515 190 V N 1.522 121.338 119.914 -0.163 0.000 2.237 190 V HA -0.358 3.763 4.120 0.002 0.000 0.245 190 V C 2.662 178.530 176.094 -0.377 0.000 1.046 190 V CA 2.754 64.784 62.300 -0.450 0.000 1.007 190 V CB -1.624 30.119 31.823 -0.133 0.000 0.638 190 V HN 0.390 nan 8.190 nan 0.000 0.445 191 S N 0.269 115.833 115.700 -0.226 0.000 2.420 191 S HA -0.291 4.180 4.470 0.002 0.000 0.237 191 S C 1.857 176.302 174.600 -0.258 0.000 1.023 191 S CA 1.891 59.953 58.200 -0.231 0.000 0.991 191 S CB -0.863 62.242 63.200 -0.160 0.000 0.792 191 S HN 0.695 nan 8.310 nan 0.000 0.488 192 N N 1.781 120.333 118.700 -0.247 0.000 2.051 192 N HA -0.106 4.635 4.740 0.002 0.000 0.192 192 N C 1.647 176.968 175.510 -0.314 0.000 1.049 192 N CA 1.251 54.166 53.050 -0.226 0.000 0.845 192 N CB -0.177 38.217 38.487 -0.154 0.000 1.031 192 N HN 0.330 nan 8.380 nan 0.000 0.425 193 K N 0.050 120.175 120.400 -0.458 0.000 2.113 193 K HA -0.118 4.203 4.320 0.002 0.000 0.208 193 K C 1.573 177.914 176.600 -0.432 0.000 1.047 193 K CA 1.682 57.704 56.287 -0.442 0.000 0.928 193 K CB -0.633 31.491 32.500 -0.627 0.000 0.716 193 K HN 0.476 nan 8.250 nan 0.000 0.446 194 T N -0.480 113.746 114.554 -0.546 0.000 3.278 194 T HA 0.094 4.445 4.350 0.002 0.000 0.251 194 T C -0.052 174.019 174.700 -1.048 0.000 1.039 194 T CA -0.207 61.333 62.100 -0.934 0.000 0.935 194 T CB 0.042 68.536 68.868 -0.624 0.000 1.034 194 T HN 0.086 nan 8.240 nan 0.000 0.575 195 E N 0.374 120.225 120.200 -0.583 0.000 2.660 195 E HA -0.272 4.079 4.350 0.002 0.000 0.260 195 E C 1.199 177.633 176.600 -0.276 0.000 1.122 195 E CA 1.144 57.338 56.400 -0.342 0.000 0.755 195 E CB -2.092 27.474 29.700 -0.222 0.000 1.345 195 E HN 1.026 nan 8.360 nan 0.000 0.421 196 G N -0.703 107.921 108.800 -0.293 0.000 2.259 196 G HA2 -0.316 3.645 3.960 0.002 0.000 0.217 196 G HA3 -0.316 3.645 3.960 0.002 0.000 0.217 196 G C 0.381 175.122 174.900 -0.264 0.000 1.001 196 G CA 0.139 45.103 45.100 -0.227 0.000 0.627 196 G HN 0.296 nan 8.290 nan 0.000 0.501 197 R N -0.079 120.228 120.500 -0.321 0.000 2.531 197 R HA 0.681 5.022 4.340 0.002 0.000 0.273 197 R C 0.721 176.822 176.300 -0.332 0.000 1.070 197 R CA -0.131 55.736 56.100 -0.389 0.000 1.112 197 R CB 0.544 30.654 30.300 -0.316 0.000 1.049 197 R HN 0.632 nan 8.270 nan 0.000 0.508 198 I N 1.246 121.631 120.570 -0.308 0.000 7.265 198 I HA -0.304 3.867 4.170 0.002 0.000 0.126 198 I C 0.913 176.930 176.117 -0.166 0.000 1.836 198 I CA 0.488 61.681 61.300 -0.179 0.000 2.040 198 I CB -1.142 36.798 38.000 -0.101 0.000 3.621 198 I HN 0.950 nan 8.210 nan 0.000 0.170 199 T N -1.145 113.317 114.554 -0.154 0.000 3.045 199 T HA 0.026 4.377 4.350 0.002 0.000 0.239 199 T C 0.684 175.326 174.700 -0.098 0.000 1.008 199 T CA 0.697 62.721 62.100 -0.126 0.000 1.143 199 T CB 0.108 68.899 68.868 -0.129 0.000 0.894 199 T HN 0.491 nan 8.240 nan 0.000 0.451 200 D N 1.425 121.766 120.400 -0.099 0.000 2.563 200 D HA 0.406 5.047 4.640 0.002 0.000 0.222 200 D C 1.033 177.263 176.300 -0.116 0.000 1.145 200 D CA -0.196 53.744 54.000 -0.101 0.000 1.001 200 D CB 0.365 41.108 40.800 -0.094 0.000 1.049 200 D HN 0.036 nan 8.370 nan 0.000 0.515 201 V N 2.584 122.436 119.914 -0.103 0.000 2.302 201 V HA -0.016 4.105 4.120 0.002 0.000 0.243 201 V C 1.267 177.197 176.094 -0.274 0.000 1.036 201 V CA 0.761 63.004 62.300 -0.095 0.000 1.020 201 V CB -0.126 31.713 31.823 0.027 0.000 0.657 201 V HN 0.522 nan 8.190 nan 0.000 0.453 202 I N 2.593 122.991 120.570 -0.287 0.000 2.304 202 I HA 0.188 4.358 4.170 0.002 0.000 0.291 202 I C -1.156 174.735 176.117 -0.377 0.000 1.018 202 I CA -1.560 59.415 61.300 -0.542 0.000 1.260 202 I CB 1.640 39.489 38.000 -0.252 0.000 1.390 202 I HN 0.162 nan 8.210 nan 0.000 0.475 203 P HA -0.056 nan 4.420 nan 0.000 0.214 203 P C 0.678 177.889 177.300 -0.149 0.000 1.162 203 P CA 1.176 64.129 63.100 -0.245 0.000 0.874 203 P CB 0.916 32.480 31.700 -0.227 0.000 0.784 204 S N -2.685 112.939 115.700 -0.127 0.000 7.144 204 S HA 0.045 4.516 4.470 0.002 0.000 0.060 204 S C 1.881 176.449 174.600 -0.054 0.000 1.471 204 S CA 0.351 58.506 58.200 -0.075 0.000 1.045 204 S CB -1.428 61.740 63.200 -0.053 0.000 1.256 204 S HN 0.169 nan 8.310 nan 0.000 0.546 205 E N 1.292 121.473 120.200 -0.033 0.000 2.204 205 E HA 0.180 4.531 4.350 0.002 0.000 0.195 205 E C 1.891 178.494 176.600 0.004 0.000 0.990 205 E CA 1.843 58.236 56.400 -0.011 0.000 0.821 205 E CB -1.031 28.670 29.700 0.000 0.000 0.750 205 E HN 0.739 nan 8.360 nan 0.000 0.477 206 A N -0.443 122.392 122.820 0.024 0.000 2.131 206 A HA 0.218 4.539 4.320 0.002 0.000 0.220 206 A C 1.297 178.918 177.584 0.061 0.000 1.158 206 A CA 0.812 52.915 52.037 0.110 0.000 0.665 206 A CB -0.160 19.005 19.000 0.275 0.000 0.795 206 A HN 0.523 nan 8.150 nan 0.000 0.460 207 I N -0.522 120.031 120.570 -0.029 0.000 2.646 207 I HA 0.401 4.571 4.170 0.002 0.000 0.299 207 I C -0.672 175.376 176.117 -0.114 0.000 1.036 207 I CA -0.771 60.438 61.300 -0.152 0.000 1.074 207 I CB 2.228 40.080 38.000 -0.246 0.000 1.258 207 I HN 0.574 nan 8.210 nan 0.000 0.430 208 N N 2.198 120.819 118.700 -0.131 0.000 3.261 208 N HA 0.071 4.812 4.740 0.002 0.000 0.248 208 N C -0.192 175.303 175.510 -0.024 0.000 1.498 208 N CA -0.786 52.234 53.050 -0.049 0.000 0.884 208 N CB 0.227 38.703 38.487 -0.020 0.000 1.428 208 N HN 0.433 nan 8.380 nan 0.000 0.517 209 E N 0.067 120.280 120.200 0.022 0.000 2.510 209 E HA -0.095 4.256 4.350 0.002 0.000 0.202 209 E C 0.268 176.903 176.600 0.058 0.000 1.072 209 E CA 0.892 57.325 56.400 0.056 0.000 0.883 209 E CB -0.401 29.329 29.700 0.050 0.000 0.818 209 E HN 0.699 nan 8.360 nan 0.000 0.548 210 L N 1.138 122.382 121.223 0.036 0.000 2.693 210 L HA 0.130 4.471 4.340 0.002 0.000 0.235 210 L C 0.393 177.289 176.870 0.042 0.000 1.127 210 L CA 0.144 55.017 54.840 0.055 0.000 0.914 210 L CB 0.193 42.289 42.059 0.061 0.000 1.193 210 L HN -0.019 nan 8.230 nan 0.000 0.502 211 T N -1.698 112.837 114.554 -0.032 0.000 2.907 211 T HA 0.323 4.674 4.350 0.002 0.000 0.298 211 T C 1.101 175.834 174.700 0.054 0.000 1.017 211 T CA -0.590 61.447 62.100 -0.106 0.000 1.118 211 T CB 2.496 71.111 68.868 -0.421 0.000 0.948 211 T HN -0.173 nan 8.240 nan 0.000 0.531 212 V N 1.950 121.854 119.914 -0.017 0.000 2.695 212 V HA 0.316 4.437 4.120 0.002 0.000 0.230 212 V C 0.626 176.820 176.094 0.165 0.000 1.110 212 V CA 0.284 62.610 62.300 0.043 0.000 1.159 212 V CB -0.423 31.306 31.823 -0.157 0.000 0.875 212 V HN 0.707 nan 8.190 nan 0.000 0.502 213 L N 0.618 121.866 121.223 0.042 0.000 2.346 213 L HA 0.721 5.062 4.340 0.002 0.000 0.276 213 L C -1.088 175.866 176.870 0.141 0.000 1.006 213 L CA -0.413 54.525 54.840 0.163 0.000 0.817 213 L CB 2.314 44.428 42.059 0.092 0.000 1.272 213 L HN 0.078 nan 8.230 nan 0.000 0.421 214 V N 3.800 123.870 119.914 0.260 0.000 2.823 214 V HA 0.589 4.710 4.120 0.002 0.000 0.312 214 V C -1.258 174.967 176.094 0.218 0.000 1.072 214 V CA -0.616 61.785 62.300 0.169 0.000 0.937 214 V CB 2.626 34.544 31.823 0.158 0.000 1.013 214 V HN 0.557 nan 8.190 nan 0.000 0.430 215 L N 5.970 127.260 121.223 0.112 0.000 2.346 215 L HA 0.834 5.175 4.340 0.002 0.000 0.276 215 L C -1.100 175.856 176.870 0.143 0.000 1.006 215 L CA -0.062 54.819 54.840 0.068 0.000 0.817 215 L CB 1.941 43.936 42.059 -0.106 0.000 1.272 215 L HN 0.487 nan 8.230 nan 0.000 0.421 216 V N 4.830 124.878 119.914 0.224 0.000 2.638 216 V HA 0.647 4.768 4.120 0.002 0.000 0.306 216 V C -1.254 175.006 176.094 0.277 0.000 1.052 216 V CA -0.424 62.089 62.300 0.354 0.000 0.885 216 V CB 2.132 34.300 31.823 0.576 0.000 0.999 216 V HN 1.029 nan 8.190 nan 0.000 0.424 217 N N 2.285 121.151 118.700 0.277 0.000 2.331 217 N HA 0.791 5.532 4.740 0.002 0.000 0.280 217 N C -0.984 174.720 175.510 0.325 0.000 1.155 217 N CA -0.616 52.583 53.050 0.248 0.000 0.822 217 N CB 2.553 41.121 38.487 0.135 0.000 1.619 217 N HN 0.510 nan 8.380 nan 0.000 0.476 218 T N 0.207 114.912 114.554 0.251 0.000 2.786 218 T HA 0.539 4.890 4.350 0.002 0.000 0.316 218 T C -1.937 172.901 174.700 0.230 0.000 1.503 218 T CA -0.621 61.628 62.100 0.249 0.000 1.019 218 T CB 0.867 69.816 68.868 0.134 0.000 1.415 218 T HN 0.524 nan 8.240 nan 0.000 0.496 219 I N 2.754 123.507 120.570 0.306 0.000 2.545 219 I HA 0.506 4.677 4.170 0.002 0.000 0.292 219 I C -1.539 174.900 176.117 0.536 0.000 1.040 219 I CA -0.982 60.504 61.300 0.310 0.000 1.068 219 I CB 2.089 40.181 38.000 0.152 0.000 1.251 219 I HN 0.675 nan 8.210 nan 0.000 0.424 220 Y N 7.226 127.718 120.300 0.320 0.000 2.364 220 Y HA 0.590 5.140 4.550 0.001 0.000 0.340 220 Y C -1.635 174.498 175.900 0.388 0.000 0.975 220 Y CA -1.179 57.108 58.100 0.312 0.000 1.089 220 Y CB 1.526 40.060 38.460 0.123 0.000 1.192 220 Y HN 0.394 nan 8.280 nan 0.000 0.454 221 F N 6.574 126.306 119.950 -0.363 0.000 2.547 221 F HA 0.608 5.136 4.527 0.001 0.000 0.316 221 F C -1.708 173.732 175.800 -0.599 0.000 1.121 221 F CA -0.825 56.995 58.000 -0.299 0.000 0.911 221 F CB 1.451 40.474 39.000 0.038 0.000 1.179 221 F HN 0.481 nan 8.300 nan 0.000 0.443 222 K N 4.401 124.044 120.400 -1.260 0.000 2.471 222 K HA 0.753 5.074 4.320 0.002 0.000 0.252 222 K C -1.236 174.667 176.600 -1.161 0.000 0.938 222 K CA -0.773 54.911 56.287 -1.005 0.000 0.796 222 K CB 1.773 33.933 32.500 -0.566 0.000 1.161 222 K HN 1.008 nan 8.250 nan 0.000 0.425 223 G N 3.385 111.575 108.800 -1.016 0.000 2.732 223 G HA2 0.433 4.394 3.960 0.002 0.000 0.296 223 G HA3 0.433 4.394 3.960 0.002 0.000 0.296 223 G C -1.717 173.083 174.900 -0.166 0.000 1.448 223 G CA -0.763 43.952 45.100 -0.643 0.000 0.911 223 G HN 0.460 nan 8.290 nan 0.000 0.528 224 L N 0.358 121.617 121.223 0.061 0.000 2.334 224 L HA 0.526 4.867 4.340 0.002 0.000 0.275 224 L C -0.042 176.984 176.870 0.260 0.000 1.036 224 L CA -0.905 53.986 54.840 0.086 0.000 0.807 224 L CB 1.703 43.802 42.059 0.068 0.000 1.231 224 L HN 0.614 nan 8.230 nan 0.000 0.438 225 W N 1.999 123.374 121.300 0.125 0.000 2.150 225 W HA 0.104 4.765 4.660 0.001 0.000 0.341 225 W C 1.453 177.973 176.519 0.002 0.000 1.276 225 W CA -0.361 56.961 57.345 -0.038 0.000 1.238 225 W CB 0.841 30.284 29.460 -0.027 0.000 1.128 225 W HN 0.581 nan 8.180 nan 0.000 0.581 226 K N 0.470 121.029 120.400 0.265 0.000 2.031 226 K HA -0.049 4.272 4.320 0.002 0.000 0.205 226 K C 0.180 176.831 176.600 0.085 0.000 1.049 226 K CA 1.005 57.383 56.287 0.151 0.000 0.939 226 K CB -0.070 32.499 32.500 0.115 0.000 0.717 226 K HN 0.254 nan 8.250 nan 0.000 0.438 227 S N 1.896 117.617 115.700 0.034 0.000 2.528 227 S HA 0.264 4.735 4.470 0.002 0.000 0.303 227 S C -1.076 173.428 174.600 -0.161 0.000 1.123 227 S CA -0.682 57.464 58.200 -0.091 0.000 1.138 227 S CB 1.393 64.506 63.200 -0.145 0.000 0.984 227 S HN 0.141 nan 8.310 nan 0.000 0.474 228 K N 1.777 122.175 120.400 -0.004 0.000 2.319 228 K HA 0.300 4.621 4.320 0.002 0.000 0.265 228 K C -0.574 176.002 176.600 -0.040 0.000 1.000 228 K CA 0.029 56.395 56.287 0.133 0.000 0.943 228 K CB 0.391 33.003 32.500 0.186 0.000 0.950 228 K HN 0.346 nan 8.250 nan 0.000 0.485 229 F N 0.087 120.054 119.950 0.029 0.000 2.380 229 F HA 0.158 4.686 4.527 0.002 0.000 0.321 229 F C 1.087 176.909 175.800 0.036 0.000 1.103 229 F CA -0.442 57.554 58.000 -0.008 0.000 1.067 229 F CB 1.404 40.393 39.000 -0.018 0.000 1.265 229 F HN 0.313 nan 8.300 nan 0.000 0.517 230 S N 3.080 118.900 115.700 0.199 0.000 2.442 230 S HA 0.321 4.792 4.470 0.002 0.000 0.297 230 S C -1.494 173.192 174.600 0.143 0.000 1.131 230 S CA -1.814 56.468 58.200 0.136 0.000 1.092 230 S CB 0.962 64.216 63.200 0.090 0.000 0.998 230 S HN 0.346 nan 8.310 nan 0.000 0.478 231 P HA -0.195 nan 4.420 nan 0.000 0.217 231 P C 0.567 177.910 177.300 0.072 0.000 1.148 231 P CA 1.364 64.515 63.100 0.085 0.000 0.834 231 P CB 0.051 31.789 31.700 0.064 0.000 0.783 232 E N -0.647 119.594 120.200 0.068 0.000 2.472 232 E HA -0.053 4.298 4.350 0.002 0.000 0.200 232 E C 0.334 176.969 176.600 0.059 0.000 1.046 232 E CA 0.418 56.850 56.400 0.053 0.000 0.871 232 E CB -0.344 29.383 29.700 0.045 0.000 0.806 232 E HN 0.392 nan 8.360 nan 0.000 0.533 233 N N 0.811 119.566 118.700 0.091 0.000 2.791 233 N HA 0.115 4.856 4.740 0.002 0.000 0.265 233 N C -1.216 174.370 175.510 0.126 0.000 1.580 233 N CA 0.039 53.149 53.050 0.101 0.000 0.809 233 N CB 1.769 40.356 38.487 0.166 0.000 1.178 233 N HN -0.160 nan 8.380 nan 0.000 0.499 234 T N 0.805 115.408 114.554 0.081 0.000 2.937 234 T HA 0.399 4.750 4.350 0.002 0.000 0.297 234 T C -0.670 174.059 174.700 0.049 0.000 0.991 234 T CA -0.392 61.748 62.100 0.066 0.000 0.990 234 T CB 1.823 70.722 68.868 0.050 0.000 0.991 234 T HN 0.264 nan 8.240 nan 0.000 0.440 235 R N 2.372 122.903 120.500 0.052 0.000 2.673 235 R HA 0.462 4.803 4.340 0.002 0.000 0.281 235 R C -0.798 175.526 176.300 0.040 0.000 0.991 235 R CA -0.975 55.148 56.100 0.038 0.000 0.896 235 R CB 0.967 31.285 30.300 0.030 0.000 1.201 235 R HN 0.278 nan 8.270 nan 0.000 0.457 236 K N 2.864 123.282 120.400 0.030 0.000 2.416 236 K HA 0.125 4.446 4.320 0.002 0.000 0.283 236 K C -0.517 176.099 176.600 0.026 0.000 1.037 236 K CA 0.519 56.823 56.287 0.030 0.000 0.995 236 K CB 0.984 33.498 32.500 0.023 0.000 0.938 236 K HN 0.631 nan 8.250 nan 0.000 0.475 237 E N 1.297 121.514 120.200 0.029 0.000 2.456 237 E HA 0.338 4.689 4.350 0.002 0.000 0.276 237 E C -1.096 175.492 176.600 -0.019 0.000 0.981 237 E CA -1.106 55.295 56.400 0.002 0.000 0.814 237 E CB 1.398 31.102 29.700 0.007 0.000 1.382 237 E HN 0.058 nan 8.360 nan 0.000 0.459 238 L N 1.771 122.922 121.223 -0.119 0.000 2.265 238 L HA 0.347 4.688 4.340 0.002 0.000 0.288 238 L C -0.927 175.679 176.870 -0.440 0.000 1.058 238 L CA 0.063 54.751 54.840 -0.253 0.000 0.809 238 L CB 0.172 42.015 42.059 -0.360 0.000 1.179 238 L HN 0.372 nan 8.230 nan 0.000 0.429 239 F N 4.115 123.870 119.950 -0.325 0.000 2.394 239 F HA 0.399 4.927 4.527 0.002 0.000 0.340 239 F C -0.753 174.922 175.800 -0.209 0.000 1.105 239 F CA -0.245 57.623 58.000 -0.220 0.000 1.124 239 F CB 0.739 39.715 39.000 -0.041 0.000 1.145 239 F HN 0.297 nan 8.300 nan 0.000 0.505 240 Y N 5.363 125.494 120.300 -0.281 0.000 2.587 240 Y HA 0.332 4.882 4.550 0.001 0.000 0.328 240 Y C 0.266 176.147 175.900 -0.032 0.000 0.980 240 Y CA -1.360 56.685 58.100 -0.092 0.000 1.272 240 Y CB 0.487 38.867 38.460 -0.133 0.000 1.094 240 Y HN 0.445 nan 8.280 nan 0.000 0.503 241 K N 0.912 121.505 120.400 0.321 0.000 2.402 241 K HA 0.133 4.454 4.320 0.002 0.000 0.265 241 K C 1.202 177.909 176.600 0.178 0.000 0.978 241 K CA 0.502 56.967 56.287 0.296 0.000 0.913 241 K CB 0.666 33.304 32.500 0.231 0.000 0.954 241 K HN 0.791 nan 8.250 nan 0.000 0.511 242 A N 1.551 124.468 122.820 0.162 0.000 1.948 242 A HA -0.178 4.143 4.320 0.002 0.000 0.220 242 A C 0.417 178.046 177.584 0.075 0.000 1.177 242 A CA 1.797 53.898 52.037 0.107 0.000 0.636 242 A CB -0.126 18.931 19.000 0.095 0.000 0.815 242 A HN 0.806 nan 8.150 nan 0.000 0.449 243 D N -3.906 116.540 120.400 0.075 0.000 2.479 243 D HA 0.460 5.101 4.640 0.002 0.000 0.246 243 D C 0.586 176.922 176.300 0.060 0.000 1.336 243 D CA 0.849 54.881 54.000 0.054 0.000 0.967 243 D CB 0.779 41.603 40.800 0.040 0.000 1.275 243 D HN 0.478 nan 8.370 nan 0.000 0.577 244 G N 3.502 112.333 108.800 0.051 0.000 4.886 244 G HA2 -0.326 3.635 3.960 0.002 0.000 0.305 244 G HA3 -0.326 3.635 3.960 0.002 0.000 0.305 244 G C 0.404 175.354 174.900 0.083 0.000 1.483 244 G CA 0.124 45.251 45.100 0.045 0.000 1.029 244 G HN 0.653 nan 8.290 nan 0.000 0.746 245 E N 1.811 122.071 120.200 0.101 0.000 2.653 245 E HA 0.323 4.674 4.350 0.002 0.000 0.264 245 E C 0.024 176.751 176.600 0.212 0.000 0.949 245 E CA 0.611 57.088 56.400 0.129 0.000 0.953 245 E CB 0.075 29.840 29.700 0.108 0.000 0.925 245 E HN 0.375 nan 8.360 nan 0.000 0.475 246 S N 2.963 118.796 115.700 0.221 0.000 2.541 246 S HA 0.480 4.951 4.470 0.002 0.000 0.283 246 S C -0.474 174.231 174.600 0.175 0.000 1.196 246 S CA -0.860 57.516 58.200 0.292 0.000 1.062 246 S CB 0.701 64.090 63.200 0.316 0.000 1.009 246 S HN 0.668 nan 8.310 nan 0.000 0.502 247 c N 0.302 118.992 118.600 0.150 0.000 3.288 247 c HA 0.776 5.347 4.570 0.002 0.000 0.318 247 c C -0.398 173.742 174.090 0.084 0.000 1.356 247 c CA -1.134 55.258 56.329 0.104 0.000 1.359 247 c CB 0.909 43.477 42.510 0.097 0.000 1.688 247 c HN 0.617 nan 8.230 nan 0.000 0.467 248 S N 1.139 116.872 115.700 0.055 0.000 2.410 248 S HA 0.698 5.169 4.470 0.002 0.000 0.304 248 S C 0.160 174.783 174.600 0.038 0.000 1.095 248 S CA -0.048 58.179 58.200 0.044 0.000 1.089 248 S CB 0.745 63.964 63.200 0.033 0.000 0.968 248 S HN 1.322 nan 8.310 nan 0.000 0.480 249 A N 2.840 125.696 122.820 0.060 0.000 2.320 249 A HA 0.737 5.058 4.320 0.002 0.000 0.334 249 A C 0.128 177.747 177.584 0.059 0.000 1.147 249 A CA -0.764 51.307 52.037 0.055 0.000 0.820 249 A CB 0.777 19.840 19.000 0.106 0.000 1.218 249 A HN 0.591 nan 8.150 nan 0.000 0.482 250 S N 1.300 117.028 115.700 0.045 0.000 2.416 250 S HA 0.357 4.828 4.470 0.002 0.000 0.287 250 S C -0.135 174.497 174.600 0.054 0.000 1.139 250 S CA -0.126 58.097 58.200 0.040 0.000 1.058 250 S CB -0.005 63.207 63.200 0.019 0.000 0.967 250 S HN 0.612 nan 8.310 nan 0.000 0.495 251 M N 4.880 124.524 119.600 0.073 0.000 2.188 251 M HA 0.436 4.917 4.480 0.002 0.000 0.357 251 M C -0.550 175.792 176.300 0.070 0.000 1.204 251 M CA 0.027 55.387 55.300 0.099 0.000 1.095 251 M CB 0.394 33.078 32.600 0.140 0.000 1.604 251 M HN 0.544 nan 8.290 nan 0.000 0.464 252 M N 3.983 123.579 119.600 -0.006 0.000 2.444 252 M HA 0.407 4.888 4.480 0.002 0.000 0.319 252 M C -1.271 175.101 176.300 0.120 0.000 1.183 252 M CA -0.652 54.604 55.300 -0.074 0.000 1.032 252 M CB 1.523 33.797 32.600 -0.543 0.000 1.569 252 M HN 0.680 nan 8.290 nan 0.000 0.468 253 Y N 1.583 121.980 120.300 0.162 0.000 2.504 253 Y HA 0.535 5.086 4.550 0.001 0.000 0.344 253 Y C -1.426 174.586 175.900 0.186 0.000 1.023 253 Y CA -0.535 57.613 58.100 0.081 0.000 1.020 253 Y CB 1.713 40.115 38.460 -0.096 0.000 1.282 253 Y HN 0.757 nan 8.280 nan 0.000 0.454 254 Q N 2.817 122.179 119.800 -0.729 0.000 2.647 254 Q HA 0.503 4.844 4.340 0.002 0.000 0.283 254 Q C -2.213 173.300 176.000 -0.812 0.000 0.943 254 Q CA -1.107 54.245 55.803 -0.753 0.000 0.813 254 Q CB 2.286 30.585 28.738 -0.732 0.000 1.477 254 Q HN 0.726 nan 8.270 nan 0.000 0.393 255 E N 0.119 119.981 120.200 -0.563 0.000 2.212 255 E HA 0.828 5.179 4.350 0.002 0.000 0.268 255 E C -0.659 175.733 176.600 -0.346 0.000 0.902 255 E CA -0.816 55.359 56.400 -0.375 0.000 0.779 255 E CB 2.142 31.691 29.700 -0.252 0.000 1.172 255 E HN 0.828 nan 8.360 nan 0.000 0.409 256 G N 1.411 109.977 108.800 -0.391 0.000 2.441 256 G HA2 0.283 4.244 3.960 0.002 0.000 0.294 256 G HA3 0.283 4.244 3.960 0.002 0.000 0.294 256 G C -1.663 172.764 174.900 -0.789 0.000 1.393 256 G CA -0.901 43.813 45.100 -0.643 0.000 0.796 256 G HN 0.308 nan 8.290 nan 0.000 0.494 257 K N 0.103 119.973 120.400 -0.883 0.000 2.263 257 K HA 0.694 5.015 4.320 0.002 0.000 0.272 257 K C -1.389 174.735 176.600 -0.793 0.000 1.033 257 K CA -0.463 55.459 56.287 -0.608 0.000 0.884 257 K CB 0.528 32.819 32.500 -0.347 0.000 1.107 257 K HN 0.246 nan 8.250 nan 0.000 0.460 258 F N 1.324 121.207 119.950 -0.112 0.000 2.613 258 F HA 0.462 4.991 4.527 0.002 0.000 0.314 258 F C 0.123 175.908 175.800 -0.023 0.000 1.075 258 F CA -1.052 56.890 58.000 -0.096 0.000 0.945 258 F CB 1.422 40.332 39.000 -0.149 0.000 1.310 258 F HN 0.265 nan 8.300 nan 0.000 0.467 259 R N 1.136 121.768 120.500 0.220 0.000 2.316 259 R HA 0.364 4.705 4.340 0.002 0.000 0.314 259 R C -1.517 174.896 176.300 0.188 0.000 1.069 259 R CA -0.087 56.103 56.100 0.151 0.000 0.959 259 R CB 0.447 30.808 30.300 0.102 0.000 0.987 259 R HN 0.672 nan 8.270 nan 0.000 0.446 260 Y N 1.916 122.240 120.300 0.040 0.000 2.597 260 Y HA 0.599 5.150 4.550 0.001 0.000 0.340 260 Y C -1.380 174.539 175.900 0.030 0.000 1.097 260 Y CA -1.238 56.882 58.100 0.033 0.000 1.037 260 Y CB 1.705 40.197 38.460 0.054 0.000 1.305 260 Y HN 0.546 nan 8.280 nan 0.000 0.463 261 R N 2.805 122.719 120.500 -0.976 0.000 2.687 261 R HA 0.442 4.783 4.340 0.002 0.000 0.265 261 R C -2.391 173.337 176.300 -0.953 0.000 1.048 261 R CA -0.778 54.886 56.100 -0.727 0.000 0.884 261 R CB 1.428 31.544 30.300 -0.306 0.000 1.258 261 R HN 0.852 nan 8.270 nan 0.000 0.469 262 R N 3.482 123.649 120.500 -0.556 0.000 2.275 262 R HA 0.514 4.855 4.340 0.002 0.000 0.326 262 R C -0.316 175.826 176.300 -0.263 0.000 0.973 262 R CA -0.619 55.269 56.100 -0.354 0.000 0.854 262 R CB 0.866 31.100 30.300 -0.111 0.000 1.156 262 R HN 0.540 nan 8.270 nan 0.000 0.487 263 V N 1.419 121.125 119.914 -0.346 0.000 3.503 263 V HA 0.672 4.793 4.120 0.002 0.000 0.294 263 V C 0.625 176.595 176.094 -0.208 0.000 1.102 263 V CA -0.981 61.140 62.300 -0.298 0.000 0.979 263 V CB 0.758 32.261 31.823 -0.533 0.000 1.240 263 V HN 0.838 nan 8.190 nan 0.000 0.444 264 A N -0.172 122.581 122.820 -0.112 0.000 2.622 264 A HA 0.066 4.387 4.320 0.002 0.000 0.235 264 A C 0.854 178.409 177.584 -0.048 0.000 1.013 264 A CA 1.147 53.165 52.037 -0.032 0.000 0.765 264 A CB -1.214 17.822 19.000 0.060 0.000 0.921 264 A HN 1.288 nan 8.150 nan 0.000 0.506 265 E N 0.394 120.580 120.200 -0.022 0.000 2.440 265 E HA -0.253 4.098 4.350 0.002 0.000 0.246 265 E C 0.962 177.533 176.600 -0.048 0.000 1.165 265 E CA 1.086 57.474 56.400 -0.019 0.000 0.726 265 E CB -2.030 27.675 29.700 0.007 0.000 1.271 265 E HN 2.373 nan 8.360 nan 0.000 0.397 266 G N 0.134 108.893 108.800 -0.068 0.000 2.258 266 G HA2 -0.374 3.587 3.960 0.002 0.000 0.274 266 G HA3 -0.374 3.587 3.960 0.002 0.000 0.274 266 G C 0.264 175.091 174.900 -0.122 0.000 1.021 266 G CA 0.859 45.911 45.100 -0.081 0.000 0.798 266 G HN 0.291 nan 8.290 nan 0.000 0.507 267 T N 0.938 115.379 114.554 -0.187 0.000 2.761 267 T HA 0.414 4.765 4.350 0.002 0.000 0.296 267 T C 0.603 175.121 174.700 -0.303 0.000 0.934 267 T CA 0.116 62.069 62.100 -0.246 0.000 1.091 267 T CB 0.815 69.479 68.868 -0.339 0.000 0.896 267 T HN 0.451 nan 8.240 nan 0.000 0.515 268 Q N 2.291 121.977 119.800 -0.189 0.000 2.279 268 Q HA 0.473 4.814 4.340 0.002 0.000 0.256 268 Q C -0.563 175.411 176.000 -0.043 0.000 0.937 268 Q CA -0.523 55.211 55.803 -0.116 0.000 0.933 268 Q CB 1.223 30.020 28.738 0.099 0.000 1.189 268 Q HN 0.397 nan 8.270 nan 0.000 0.417 269 V N 3.732 123.535 119.914 -0.185 0.000 2.547 269 V HA 0.582 4.703 4.120 0.002 0.000 0.299 269 V C -0.813 175.288 176.094 0.011 0.000 1.040 269 V CA -0.813 61.445 62.300 -0.069 0.000 0.913 269 V CB 1.673 33.395 31.823 -0.167 0.000 0.992 269 V HN 0.561 nan 8.190 nan 0.000 0.449 270 L N 3.399 124.646 121.223 0.040 0.000 2.493 270 L HA 0.596 4.937 4.340 0.002 0.000 0.265 270 L C -0.811 175.998 176.870 -0.102 0.000 0.954 270 L CA -0.145 54.655 54.840 -0.067 0.000 0.844 270 L CB 2.135 43.921 42.059 -0.455 0.000 1.302 270 L HN 0.793 nan 8.230 nan 0.000 0.405 271 E N 4.727 124.887 120.200 -0.066 0.000 2.129 271 E HA 0.577 4.928 4.350 0.002 0.000 0.268 271 E C -1.602 174.923 176.600 -0.125 0.000 0.900 271 E CA -0.541 55.840 56.400 -0.031 0.000 0.755 271 E CB 1.050 30.779 29.700 0.049 0.000 1.117 271 E HN 0.700 nan 8.360 nan 0.000 0.410 272 L N 6.198 127.299 121.223 -0.203 0.000 2.331 272 L HA 0.634 4.975 4.340 0.002 0.000 0.275 272 L C -2.313 174.505 176.870 -0.087 0.000 1.022 272 L CA -2.017 52.608 54.840 -0.359 0.000 0.812 272 L CB 1.714 43.361 42.059 -0.687 0.000 1.257 272 L HN 0.500 nan 8.230 nan 0.000 0.435 273 P HA 0.507 nan 4.420 nan 0.000 0.298 273 P C -1.316 176.033 177.300 0.081 0.000 1.341 273 P CA -0.762 62.407 63.100 0.114 0.000 1.032 273 P CB 1.497 33.289 31.700 0.153 0.000 1.386 274 F N 0.009 120.156 119.950 0.328 0.000 2.408 274 F HA 0.457 4.984 4.527 0.001 0.000 0.325 274 F C 1.337 177.271 175.800 0.222 0.000 1.082 274 F CA -0.676 57.519 58.000 0.324 0.000 1.032 274 F CB 0.753 39.948 39.000 0.324 0.000 1.259 274 F HN 0.115 nan 8.300 nan 0.000 0.503 275 K N 1.511 122.125 120.400 0.357 0.000 2.437 275 K HA 0.388 4.708 4.320 0.002 0.000 0.277 275 K C -0.123 176.600 176.600 0.205 0.000 1.073 275 K CA 0.880 57.299 56.287 0.221 0.000 1.105 275 K CB -0.622 31.982 32.500 0.172 0.000 0.881 275 K HN 0.854 nan 8.250 nan 0.000 0.475 276 G N 4.260 113.157 108.800 0.161 0.000 3.269 276 G HA2 -0.162 3.799 3.960 0.002 0.000 0.668 276 G HA3 -0.162 3.799 3.960 0.002 0.000 0.668 276 G C -0.543 174.455 174.900 0.164 0.000 1.100 276 G CA -0.375 44.807 45.100 0.137 0.000 0.940 276 G HN 0.765 nan 8.290 nan 0.000 0.438 277 D N 1.181 121.658 120.400 0.129 0.000 2.488 277 D HA 0.208 4.849 4.640 0.002 0.000 0.260 277 D C 1.561 177.937 176.300 0.126 0.000 1.273 277 D CA 1.053 55.133 54.000 0.133 0.000 0.912 277 D CB 0.356 41.213 40.800 0.094 0.000 0.982 277 D HN 0.617 nan 8.370 nan 0.000 0.492 278 D N -0.863 119.619 120.400 0.137 0.000 2.423 278 D HA 0.028 4.669 4.640 0.002 0.000 0.212 278 D C 0.449 176.831 176.300 0.137 0.000 1.060 278 D CA -0.065 54.001 54.000 0.111 0.000 0.872 278 D CB 0.406 41.255 40.800 0.081 0.000 1.012 278 D HN 0.198 nan 8.370 nan 0.000 0.503 279 I N 1.189 121.883 120.570 0.206 0.000 2.433 279 I HA 0.385 4.556 4.170 0.002 0.000 0.292 279 I C -0.277 176.101 176.117 0.436 0.000 1.001 279 I CA -0.589 60.846 61.300 0.225 0.000 1.119 279 I CB 2.085 40.159 38.000 0.123 0.000 1.289 279 I HN -0.044 nan 8.210 nan 0.000 0.438 280 T N 3.097 117.889 114.554 0.396 0.000 2.901 280 T HA 0.624 4.975 4.350 0.002 0.000 0.293 280 T C -0.642 174.362 174.700 0.507 0.000 1.084 280 T CA -0.903 61.460 62.100 0.439 0.000 1.008 280 T CB 2.226 71.242 68.868 0.247 0.000 1.170 280 T HN 0.526 nan 8.240 nan 0.000 0.509 281 M N 2.383 122.268 119.600 0.476 0.000 2.294 281 M HA 0.626 5.107 4.480 0.002 0.000 0.335 281 M C -1.812 174.675 176.300 0.312 0.000 1.079 281 M CA -0.836 54.759 55.300 0.492 0.000 0.982 281 M CB 1.405 34.370 32.600 0.610 0.000 1.651 281 M HN 0.598 nan 8.290 nan 0.000 0.437 282 V N 6.307 126.421 119.914 0.333 0.000 2.448 282 V HA 0.497 4.618 4.120 0.002 0.000 0.295 282 V C -0.290 176.002 176.094 0.330 0.000 1.025 282 V CA -0.709 61.732 62.300 0.234 0.000 0.859 282 V CB 1.589 33.503 31.823 0.151 0.000 0.988 282 V HN 0.811 nan 8.190 nan 0.000 0.431 283 L N 5.441 126.813 121.223 0.247 0.000 2.334 283 L HA 0.683 5.024 4.340 0.002 0.000 0.272 283 L C -0.690 176.393 176.870 0.354 0.000 1.020 283 L CA -0.668 54.395 54.840 0.372 0.000 0.812 283 L CB 2.044 44.258 42.059 0.258 0.000 1.264 283 L HN 0.460 nan 8.230 nan 0.000 0.439 284 I N 3.124 123.950 120.570 0.426 0.000 2.500 284 I HA 0.303 4.474 4.170 0.002 0.000 0.286 284 I C -1.276 175.019 176.117 0.297 0.000 1.063 284 I CA -0.428 61.051 61.300 0.299 0.000 1.062 284 I CB 2.498 40.681 38.000 0.305 0.000 1.223 284 I HN 0.306 nan 8.210 nan 0.000 0.435 285 L N 10.043 131.363 121.223 0.160 0.000 2.342 285 L HA 0.653 4.994 4.340 0.002 0.000 0.276 285 L C -2.479 174.365 176.870 -0.043 0.000 0.997 285 L CA -1.673 53.196 54.840 0.047 0.000 0.838 285 L CB 1.576 43.515 42.059 -0.200 0.000 1.224 285 L HN 0.229 nan 8.230 nan 0.000 0.416 286 P HA 0.048 nan 4.420 nan 0.000 0.274 286 P C -1.087 176.182 177.300 -0.051 0.000 1.231 286 P CA -0.548 62.536 63.100 -0.027 0.000 0.790 286 P CB 0.730 32.446 31.700 0.026 0.000 0.951 287 K N 5.187 125.553 120.400 -0.056 0.000 2.437 287 K HA -0.029 4.292 4.320 0.002 0.000 0.277 287 K C -1.305 175.273 176.600 -0.037 0.000 1.073 287 K CA -0.790 55.466 56.287 -0.052 0.000 1.105 287 K CB 0.035 32.510 32.500 -0.042 0.000 0.881 287 K HN 0.285 nan 8.250 nan 0.000 0.475 288 P HA -0.173 nan 4.420 nan 0.000 0.224 288 P C 0.033 177.320 177.300 -0.022 0.000 1.142 288 P CA 1.204 64.284 63.100 -0.033 0.000 0.778 288 P CB 0.352 32.027 31.700 -0.042 0.000 0.764 289 E N 0.419 120.607 120.200 -0.021 0.000 2.072 289 E HA -0.063 4.288 4.350 0.002 0.000 0.191 289 E C 1.135 177.734 176.600 -0.002 0.000 0.985 289 E CA 0.899 57.291 56.400 -0.014 0.000 0.801 289 E CB -0.530 29.161 29.700 -0.015 0.000 0.750 289 E HN 0.289 nan 8.360 nan 0.000 0.452 290 K N 0.877 121.279 120.400 0.003 0.000 2.276 290 K HA 0.180 4.501 4.320 0.002 0.000 0.283 290 K C -0.312 176.305 176.600 0.030 0.000 1.044 290 K CA -0.089 56.209 56.287 0.018 0.000 0.944 290 K CB 0.985 33.498 32.500 0.021 0.000 1.012 290 K HN -0.039 nan 8.250 nan 0.000 0.472 291 S N 3.804 119.528 115.700 0.040 0.000 2.545 291 S HA 0.057 4.528 4.470 0.002 0.000 0.275 291 S C 1.160 175.806 174.600 0.076 0.000 1.299 291 S CA -0.799 57.432 58.200 0.053 0.000 1.048 291 S CB 0.784 64.012 63.200 0.048 0.000 0.938 291 S HN 0.672 nan 8.310 nan 0.000 0.496 292 L N 6.447 127.726 121.223 0.093 0.000 2.043 292 L HA -0.036 4.305 4.340 0.002 0.000 0.212 292 L C 2.430 179.382 176.870 0.136 0.000 1.075 292 L CA 2.699 57.616 54.840 0.128 0.000 0.752 292 L CB -1.433 40.714 42.059 0.146 0.000 0.891 292 L HN 0.885 nan 8.230 nan 0.000 0.432 293 A N -0.350 122.535 122.820 0.108 0.000 1.903 293 A HA -0.322 3.998 4.320 0.002 0.000 0.219 293 A C 2.331 179.973 177.584 0.097 0.000 1.191 293 A CA 2.489 54.583 52.037 0.095 0.000 0.638 293 A CB -0.656 18.383 19.000 0.064 0.000 0.823 293 A HN 0.593 nan 8.150 nan 0.000 0.451 294 K N -0.719 119.733 120.400 0.087 0.000 2.057 294 K HA -0.072 4.249 4.320 0.002 0.000 0.207 294 K C 1.893 178.565 176.600 0.120 0.000 1.049 294 K CA 1.366 57.705 56.287 0.086 0.000 0.931 294 K CB -0.500 32.043 32.500 0.072 0.000 0.714 294 K HN 0.328 nan 8.250 nan 0.000 0.440 295 V N 2.272 122.275 119.914 0.150 0.000 2.392 295 V HA -0.259 3.862 4.120 0.002 0.000 0.249 295 V C 2.039 178.265 176.094 0.220 0.000 1.059 295 V CA 1.824 64.250 62.300 0.210 0.000 1.051 295 V CB -0.483 31.479 31.823 0.231 0.000 0.658 295 V HN 0.363 nan 8.190 nan 0.000 0.455 296 E N -0.223 120.103 120.200 0.210 0.000 2.072 296 E HA -0.202 4.149 4.350 0.002 0.000 0.191 296 E C 2.283 178.984 176.600 0.170 0.000 0.985 296 E CA 1.008 57.552 56.400 0.240 0.000 0.801 296 E CB -0.180 29.675 29.700 0.259 0.000 0.750 296 E HN 0.461 nan 8.360 nan 0.000 0.452 297 K N 1.218 121.689 120.400 0.119 0.000 2.097 297 K HA -0.157 4.164 4.320 0.002 0.000 0.206 297 K C 1.727 178.369 176.600 0.070 0.000 1.049 297 K CA 1.286 57.618 56.287 0.076 0.000 0.933 297 K CB -0.391 32.142 32.500 0.056 0.000 0.717 297 K HN 0.437 nan 8.250 nan 0.000 0.442 298 E N 0.929 121.181 120.200 0.087 0.000 2.437 298 E HA 0.036 4.387 4.350 0.002 0.000 0.189 298 E C 0.260 176.882 176.600 0.037 0.000 1.054 298 E CA -0.159 56.281 56.400 0.066 0.000 0.874 298 E CB -0.253 29.499 29.700 0.087 0.000 1.011 298 E HN 0.127 nan 8.360 nan 0.000 0.474 299 L N 3.859 125.113 121.223 0.052 0.000 2.450 299 L HA 0.040 4.380 4.340 0.002 0.000 0.256 299 L C 0.414 177.255 176.870 -0.047 0.000 1.374 299 L CA 0.004 54.842 54.840 -0.003 0.000 1.210 299 L CB -0.608 41.512 42.059 0.101 0.000 1.394 299 L HN 0.205 nan 8.230 nan 0.000 0.438 300 T N -1.661 112.834 114.554 -0.097 0.000 2.898 300 T HA 0.158 4.508 4.350 0.002 0.000 0.301 300 T C -1.273 173.358 174.700 -0.115 0.000 1.049 300 T CA -1.594 60.456 62.100 -0.082 0.000 1.095 300 T CB 1.000 69.817 68.868 -0.084 0.000 0.976 300 T HN 0.226 nan 8.240 nan 0.000 0.539 301 P HA -0.108 nan 4.420 nan 0.000 0.218 301 P C 1.007 178.230 177.300 -0.129 0.000 1.148 301 P CA 1.097 64.152 63.100 -0.075 0.000 0.822 301 P CB 0.180 31.864 31.700 -0.025 0.000 0.784 302 E N -0.019 120.106 120.200 -0.124 0.000 2.051 302 E HA -0.118 4.232 4.350 0.002 0.000 0.192 302 E C 2.118 178.597 176.600 -0.203 0.000 0.991 302 E CA 0.797 57.120 56.400 -0.129 0.000 0.799 302 E CB -1.434 28.209 29.700 -0.095 0.000 0.748 302 E HN 0.047 nan 8.360 nan 0.000 0.449 303 V N 0.542 120.278 119.914 -0.297 0.000 2.667 303 V HA -0.092 4.029 4.120 0.002 0.000 0.252 303 V C 1.935 177.501 176.094 -0.879 0.000 1.065 303 V CA 0.976 62.968 62.300 -0.513 0.000 1.083 303 V CB -0.174 31.346 31.823 -0.506 0.000 0.692 303 V HN 0.306 nan 8.190 nan 0.000 0.468 304 L N -0.168 120.661 121.223 -0.658 0.000 2.017 304 L HA -0.207 4.134 4.340 0.002 0.000 0.208 304 L C 2.573 179.260 176.870 -0.305 0.000 1.073 304 L CA 2.374 56.876 54.840 -0.563 0.000 0.745 304 L CB -0.277 41.577 42.059 -0.342 0.000 0.894 304 L HN 0.425 nan 8.230 nan 0.000 0.432 305 Q N 0.431 120.110 119.800 -0.201 0.000 2.050 305 Q HA -0.305 4.036 4.340 0.002 0.000 0.202 305 Q C 2.024 178.001 176.000 -0.039 0.000 0.980 305 Q CA 2.289 58.044 55.803 -0.080 0.000 0.840 305 Q CB -0.308 28.403 28.738 -0.046 0.000 0.898 305 Q HN 0.575 nan 8.270 nan 0.000 0.424 306 E N -1.222 118.927 120.200 -0.085 0.000 2.097 306 E HA -0.221 4.130 4.350 0.002 0.000 0.196 306 E C 1.332 178.015 176.600 0.139 0.000 1.000 306 E CA 1.494 57.892 56.400 -0.004 0.000 0.804 306 E CB -0.206 29.460 29.700 -0.056 0.000 0.740 306 E HN 0.491 nan 8.360 nan 0.000 0.454 307 W N 0.194 121.471 121.300 -0.038 0.000 2.379 307 W HA -0.114 4.547 4.660 0.001 0.000 0.307 307 W C 2.135 178.623 176.519 -0.052 0.000 1.200 307 W CA 0.172 57.485 57.345 -0.053 0.000 1.297 307 W CB -1.140 28.276 29.460 -0.074 0.000 1.140 307 W HN 0.217 nan 8.180 nan 0.000 0.507 308 L N 0.652 121.981 121.223 0.176 0.000 2.013 308 L HA -0.230 4.111 4.340 0.002 0.000 0.212 308 L C 1.742 178.660 176.870 0.080 0.000 1.073 308 L CA 1.946 56.843 54.840 0.095 0.000 0.753 308 L CB -1.670 40.425 42.059 0.059 0.000 0.890 308 L HN -0.089 nan 8.230 nan 0.000 0.432 309 D N -0.732 119.715 120.400 0.079 0.000 2.264 309 D HA -0.138 4.502 4.640 0.002 0.000 0.208 309 D C 1.856 178.192 176.300 0.059 0.000 0.966 309 D CA 0.732 54.771 54.000 0.065 0.000 0.864 309 D CB -0.003 40.834 40.800 0.062 0.000 0.933 309 D HN 0.454 nan 8.370 nan 0.000 0.499 310 E N -0.324 119.918 120.200 0.070 0.000 2.489 310 E HA 0.082 4.433 4.350 0.002 0.000 0.193 310 E C 0.158 176.763 176.600 0.008 0.000 1.057 310 E CA -0.112 56.312 56.400 0.040 0.000 0.866 310 E CB 0.336 30.063 29.700 0.045 0.000 0.916 310 E HN 0.299 nan 8.360 nan 0.000 0.500 311 L N 1.479 122.712 121.223 0.016 0.000 2.371 311 L HA 0.231 4.572 4.340 0.002 0.000 0.272 311 L C 0.520 177.409 176.870 0.032 0.000 1.124 311 L CA 0.005 54.849 54.840 0.005 0.000 0.816 311 L CB 0.556 42.629 42.059 0.023 0.000 1.129 311 L HN -0.039 nan 8.230 nan 0.000 0.448 312 E N 1.738 121.968 120.200 0.051 0.000 2.343 312 E HA 0.264 4.615 4.350 0.002 0.000 0.270 312 E C -1.054 175.592 176.600 0.076 0.000 0.895 312 E CA -0.732 55.703 56.400 0.057 0.000 0.767 312 E CB 2.038 31.769 29.700 0.051 0.000 1.248 312 E HN 0.437 nan 8.360 nan 0.000 0.440 313 E N 1.898 122.128 120.200 0.051 0.000 2.465 313 E HA 0.091 4.442 4.350 0.002 0.000 0.260 313 E C -0.159 176.461 176.600 0.034 0.000 0.980 313 E CA 0.590 57.012 56.400 0.036 0.000 0.927 313 E CB 0.684 30.383 29.700 -0.000 0.000 0.934 313 E HN 0.302 nan 8.360 nan 0.000 0.459 314 M N 3.220 122.836 119.600 0.028 0.000 2.520 314 M HA 0.272 4.753 4.480 0.002 0.000 0.280 314 M C -1.713 174.553 176.300 -0.058 0.000 1.232 314 M CA -0.877 54.431 55.300 0.013 0.000 0.892 314 M CB 1.901 34.556 32.600 0.090 0.000 1.728 314 M HN 0.453 nan 8.290 nan 0.000 0.475 315 M N 5.395 124.946 119.600 -0.081 0.000 2.077 315 M HA 0.563 5.044 4.480 0.002 0.000 0.348 315 M C -1.717 174.511 176.300 -0.119 0.000 1.252 315 M CA -0.221 55.000 55.300 -0.130 0.000 1.096 315 M CB 0.120 32.654 32.600 -0.110 0.000 1.568 315 M HN 0.563 nan 8.290 nan 0.000 0.456 316 L N 2.768 123.912 121.223 -0.131 0.000 2.251 316 L HA 0.934 5.275 4.340 0.002 0.000 0.244 316 L C -1.331 175.475 176.870 -0.106 0.000 1.095 316 L CA -1.280 53.490 54.840 -0.116 0.000 0.910 316 L CB 1.642 43.601 42.059 -0.167 0.000 1.516 316 L HN 0.199 nan 8.230 nan 0.000 0.429 317 V N 1.570 121.436 119.914 -0.079 0.000 2.347 317 V HA 0.480 4.601 4.120 0.002 0.000 0.280 317 V C -0.066 176.005 176.094 -0.038 0.000 1.021 317 V CA -0.448 61.788 62.300 -0.106 0.000 0.847 317 V CB 1.456 33.304 31.823 0.042 0.000 0.990 317 V HN 0.510 nan 8.190 nan 0.000 0.444 318 V N 5.334 125.148 119.914 -0.167 0.000 2.547 318 V HA 0.569 4.690 4.120 0.002 0.000 0.299 318 V C -0.427 175.643 176.094 -0.041 0.000 1.040 318 V CA -0.502 61.777 62.300 -0.035 0.000 0.913 318 V CB 1.684 33.422 31.823 -0.143 0.000 0.992 318 V HN 0.845 nan 8.190 nan 0.000 0.449 319 H N 6.217 125.391 119.070 0.175 0.000 2.934 319 H HA 0.599 5.156 4.556 0.001 0.000 0.340 319 H C -0.702 174.701 175.328 0.124 0.000 1.008 319 H CA -0.480 55.676 56.048 0.180 0.000 1.317 319 H CB 1.922 31.793 29.762 0.182 0.000 1.670 319 H HN 0.731 nan 8.280 nan 0.000 0.516 320 M N 1.348 121.032 119.600 0.140 0.000 2.465 320 M HA 0.552 5.033 4.480 0.002 0.000 0.284 320 M C -3.414 172.943 176.300 0.095 0.000 1.212 320 M CA -2.021 53.333 55.300 0.090 0.000 0.910 320 M CB 3.155 35.747 32.600 -0.014 0.000 1.725 320 M HN 0.057 nan 8.290 nan 0.000 0.477 321 P HA 0.301 nan 4.420 nan 0.000 0.272 321 P C -1.326 176.054 177.300 0.133 0.000 1.240 321 P CA -0.298 62.944 63.100 0.237 0.000 0.791 321 P CB 0.422 32.340 31.700 0.363 0.000 0.978 322 R N 1.471 121.982 120.500 0.018 0.000 2.404 322 R HA 0.715 5.056 4.340 0.002 0.000 0.291 322 R C -0.347 175.930 176.300 -0.038 0.000 1.025 322 R CA -0.339 55.682 56.100 -0.132 0.000 0.991 322 R CB 0.237 30.467 30.300 -0.116 0.000 1.053 322 R HN 0.467 nan 8.270 nan 0.000 0.479 323 F N -1.652 118.266 119.950 -0.054 0.000 2.654 323 F HA 0.596 5.123 4.527 0.001 0.000 0.308 323 F C -0.973 174.711 175.800 -0.192 0.000 1.108 323 F CA -1.488 56.443 58.000 -0.114 0.000 0.957 323 F CB 1.696 40.626 39.000 -0.117 0.000 1.309 323 F HN 0.360 nan 8.300 nan 0.000 0.446 324 R N 2.484 123.013 120.500 0.047 0.000 2.561 324 R HA 0.844 5.185 4.340 0.002 0.000 0.297 324 R C -1.969 174.239 176.300 -0.153 0.000 0.969 324 R CA -0.708 55.290 56.100 -0.170 0.000 0.879 324 R CB 1.700 31.925 30.300 -0.125 0.000 1.178 324 R HN 0.902 nan 8.270 nan 0.000 0.445 325 I N 2.450 122.816 120.570 -0.341 0.000 2.569 325 I HA 0.351 4.522 4.170 0.002 0.000 0.290 325 I C -0.863 175.096 176.117 -0.263 0.000 1.088 325 I CA -0.670 60.482 61.300 -0.246 0.000 1.047 325 I CB 2.303 40.140 38.000 -0.272 0.000 1.237 325 I HN 0.604 nan 8.210 nan 0.000 0.421 326 E N 4.552 124.739 120.200 -0.022 0.000 2.256 326 E HA 0.546 4.897 4.350 0.002 0.000 0.268 326 E C -1.958 174.705 176.600 0.105 0.000 0.877 326 E CA -0.516 55.972 56.400 0.146 0.000 0.757 326 E CB 2.514 32.407 29.700 0.321 0.000 1.183 326 E HN 0.652 nan 8.360 nan 0.000 0.418 327 D N 1.604 122.053 120.400 0.082 0.000 2.927 327 D HA 0.624 5.265 4.640 0.002 0.000 0.219 327 D C -1.455 174.719 176.300 -0.210 0.000 1.248 327 D CA -0.249 53.740 54.000 -0.018 0.000 0.861 327 D CB 1.846 42.673 40.800 0.045 0.000 1.677 327 D HN 0.495 nan 8.370 nan 0.000 0.511 328 G N 1.017 109.648 108.800 -0.282 0.000 2.733 328 G HA2 0.689 4.650 3.960 0.002 0.000 0.297 328 G HA3 0.689 4.650 3.960 0.002 0.000 0.297 328 G C -1.563 173.229 174.900 -0.179 0.000 1.422 328 G CA -0.730 44.163 45.100 -0.345 0.000 0.942 328 G HN 0.398 nan 8.290 nan 0.000 0.510 329 F N -1.175 118.917 119.950 0.236 0.000 2.858 329 F HA 0.791 5.319 4.527 0.000 0.000 0.319 329 F C -0.479 175.568 175.800 0.412 0.000 1.166 329 F CA -2.025 56.135 58.000 0.266 0.000 0.899 329 F CB 1.246 40.379 39.000 0.222 0.000 1.332 329 F HN 0.527 nan 8.300 nan 0.000 0.461 330 S N 1.212 117.304 115.700 0.652 0.000 2.452 330 S HA 0.469 4.939 4.470 0.002 0.000 0.284 330 S C 0.711 175.497 174.600 0.309 0.000 1.171 330 S CA -0.639 57.847 58.200 0.477 0.000 1.064 330 S CB 0.331 63.718 63.200 0.311 0.000 0.967 330 S HN 0.590 nan 8.310 nan 0.000 0.484 331 L N 5.416 126.841 121.223 0.336 0.000 2.275 331 L HA 0.044 4.385 4.340 0.002 0.000 0.215 331 L C 2.292 179.241 176.870 0.133 0.000 1.119 331 L CA 1.339 56.361 54.840 0.303 0.000 0.790 331 L CB -1.471 40.877 42.059 0.483 0.000 0.919 331 L HN 0.734 nan 8.230 nan 0.000 0.443 332 K N 0.492 120.867 120.400 -0.042 0.000 2.032 332 K HA -0.279 4.042 4.320 0.002 0.000 0.218 332 K C 2.116 178.523 176.600 -0.321 0.000 1.054 332 K CA 2.192 58.216 56.287 -0.438 0.000 0.941 332 K CB -0.071 32.083 32.500 -0.577 0.000 0.720 332 K HN 0.322 nan 8.250 nan 0.000 0.449 333 E N -0.067 120.029 120.200 -0.175 0.000 2.038 333 E HA -0.256 4.095 4.350 0.002 0.000 0.195 333 E C 2.212 178.778 176.600 -0.057 0.000 1.000 333 E CA 1.279 57.611 56.400 -0.112 0.000 0.803 333 E CB 0.019 29.671 29.700 -0.080 0.000 0.750 333 E HN 0.335 nan 8.360 nan 0.000 0.448 334 Q N 0.181 119.936 119.800 -0.074 0.000 2.133 334 Q HA -0.211 4.130 4.340 0.002 0.000 0.208 334 Q C 2.456 178.533 176.000 0.128 0.000 0.991 334 Q CA 1.453 57.206 55.803 -0.084 0.000 0.867 334 Q CB -0.252 28.324 28.738 -0.270 0.000 0.911 334 Q HN 0.428 nan 8.270 nan 0.000 0.417 335 L N 0.096 121.417 121.223 0.163 0.000 2.095 335 L HA -0.181 4.159 4.340 0.002 0.000 0.204 335 L C 2.606 179.547 176.870 0.120 0.000 1.080 335 L CA 0.844 55.796 54.840 0.185 0.000 0.759 335 L CB -0.406 41.783 42.059 0.216 0.000 0.914 335 L HN 0.246 nan 8.230 nan 0.000 0.439 336 Q N 0.203 120.064 119.800 0.101 0.000 2.045 336 Q HA -0.248 4.092 4.340 0.002 0.000 0.206 336 Q C 1.722 177.747 176.000 0.041 0.000 0.991 336 Q CA 1.866 57.724 55.803 0.091 0.000 0.851 336 Q CB -0.244 28.508 28.738 0.022 0.000 0.911 336 Q HN 0.521 nan 8.270 nan 0.000 0.418 337 D N -0.001 120.419 120.400 0.032 0.000 2.265 337 D HA -0.144 4.497 4.640 0.002 0.000 0.208 337 D C 1.462 177.727 176.300 -0.058 0.000 0.977 337 D CA 1.178 55.175 54.000 -0.005 0.000 0.871 337 D CB -0.073 40.743 40.800 0.028 0.000 0.925 337 D HN 0.357 nan 8.370 nan 0.000 0.485 338 M N -1.096 118.489 119.600 -0.026 0.000 2.495 338 M HA 0.185 4.666 4.480 0.002 0.000 0.237 338 M C 1.168 177.417 176.300 -0.084 0.000 1.131 338 M CA 0.482 55.738 55.300 -0.072 0.000 1.032 338 M CB 1.054 33.649 32.600 -0.008 0.000 1.513 338 M HN 0.152 nan 8.290 nan 0.000 0.488 339 G N 0.378 109.140 108.800 -0.063 0.000 2.318 339 G HA2 -0.140 3.821 3.960 0.002 0.000 0.172 339 G HA3 -0.140 3.821 3.960 0.002 0.000 0.172 339 G C -0.029 174.828 174.900 -0.071 0.000 1.002 339 G CA -0.691 44.364 45.100 -0.074 0.000 0.697 339 G HN 0.298 nan 8.290 nan 0.000 0.483 340 L N 3.055 124.247 121.223 -0.052 0.000 2.399 340 L HA 0.362 4.703 4.340 0.002 0.000 0.257 340 L C 1.668 178.600 176.870 0.102 0.000 1.236 340 L CA -0.375 54.441 54.840 -0.040 0.000 1.144 340 L CB 0.510 42.524 42.059 -0.076 0.000 1.379 340 L HN 0.105 nan 8.230 nan 0.000 0.414 341 V N 0.589 120.535 119.914 0.054 0.000 2.436 341 V HA -0.084 4.037 4.120 0.002 0.000 0.240 341 V C 1.651 177.802 176.094 0.096 0.000 1.040 341 V CA 0.799 63.166 62.300 0.112 0.000 1.052 341 V CB -0.327 31.526 31.823 0.050 0.000 0.707 341 V HN 0.517 nan 8.190 nan 0.000 0.469 342 D N 0.822 121.227 120.400 0.009 0.000 2.149 342 D HA -0.169 4.472 4.640 0.002 0.000 0.198 342 D C 1.856 178.131 176.300 -0.043 0.000 0.990 342 D CA 1.118 55.111 54.000 -0.012 0.000 0.839 342 D CB -0.351 40.429 40.800 -0.034 0.000 0.948 342 D HN 0.322 nan 8.370 nan 0.000 0.460 343 L N -0.671 120.451 121.223 -0.169 0.000 2.275 343 L HA -0.049 4.292 4.340 0.002 0.000 0.215 343 L C 1.099 177.825 176.870 -0.241 0.000 1.119 343 L CA 1.373 56.045 54.840 -0.280 0.000 0.790 343 L CB -0.193 41.568 42.059 -0.497 0.000 0.919 343 L HN -0.058 nan 8.230 nan 0.000 0.443 344 F N -2.119 117.909 119.950 0.129 0.000 2.731 344 F HA 0.299 4.828 4.527 0.003 0.000 0.298 344 F C 1.475 177.397 175.800 0.202 0.000 1.106 344 F CA -0.118 57.998 58.000 0.195 0.000 1.329 344 F CB -0.473 38.604 39.000 0.128 0.000 1.100 344 F HN -0.056 nan 8.300 nan 0.000 0.592 345 S N 1.892 117.717 115.700 0.208 0.000 2.439 345 S HA 0.219 4.690 4.470 0.002 0.000 0.282 345 S C -1.663 172.875 174.600 -0.104 0.000 1.170 345 S CA -1.516 56.705 58.200 0.034 0.000 1.054 345 S CB 0.943 64.157 63.200 0.024 0.000 0.956 345 S HN -0.143 nan 8.310 nan 0.000 0.490 346 P HA -0.060 nan 4.420 nan 0.000 0.219 346 P C 0.653 177.841 177.300 -0.188 0.000 1.146 346 P CA 0.975 63.778 63.100 -0.496 0.000 0.808 346 P CB 0.179 31.441 31.700 -0.730 0.000 0.779 347 E N -0.894 119.225 120.200 -0.134 0.000 2.285 347 E HA -0.035 4.316 4.350 0.002 0.000 0.194 347 E C 1.482 178.057 176.600 -0.042 0.000 0.997 347 E CA 0.983 57.339 56.400 -0.073 0.000 0.845 347 E CB -0.204 29.461 29.700 -0.059 0.000 0.782 347 E HN 0.257 nan 8.360 nan 0.000 0.491 348 K N -0.681 119.700 120.400 -0.032 0.000 2.450 348 K HA 0.258 4.579 4.320 0.002 0.000 0.206 348 K C -0.156 176.439 176.600 -0.008 0.000 1.148 348 K CA -0.023 56.254 56.287 -0.016 0.000 1.014 348 K CB 1.076 33.569 32.500 -0.011 0.000 0.966 348 K HN -0.165 nan 8.250 nan 0.000 0.566 349 S N 2.901 118.606 115.700 0.009 0.000 2.519 349 S HA 0.063 4.534 4.470 0.002 0.000 0.310 349 S C -0.004 174.597 174.600 0.002 0.000 1.201 349 S CA 0.274 58.483 58.200 0.016 0.000 1.179 349 S CB 0.095 63.341 63.200 0.077 0.000 1.104 349 S HN 0.029 nan 8.310 nan 0.000 0.527 350 K N 3.802 124.192 120.400 -0.017 0.000 2.220 350 K HA 0.226 4.547 4.320 0.002 0.000 0.283 350 K C -0.470 176.106 176.600 -0.039 0.000 1.098 350 K CA 0.059 56.332 56.287 -0.023 0.000 0.928 350 K CB 0.053 32.539 32.500 -0.023 0.000 1.214 350 K HN 0.567 nan 8.250 nan 0.000 0.442 351 L N 5.813 127.011 121.223 -0.041 0.000 2.709 351 L HA 0.217 4.558 4.340 0.002 0.000 0.236 351 L C -1.602 175.212 176.870 -0.094 0.000 1.266 351 L CA -1.583 53.213 54.840 -0.073 0.000 0.987 351 L CB 1.268 43.296 42.059 -0.051 0.000 1.306 351 L HN 0.230 nan 8.230 nan 0.000 0.467 352 P HA -0.184 nan 4.420 nan 0.000 0.216 352 P C 1.737 178.969 177.300 -0.113 0.000 1.150 352 P CA 1.255 64.303 63.100 -0.086 0.000 0.843 352 P CB 0.253 31.909 31.700 -0.073 0.000 0.787 353 G N -0.936 107.742 108.800 -0.203 0.000 2.485 353 G HA2 -0.173 3.788 3.960 0.002 0.000 0.221 353 G HA3 -0.173 3.788 3.960 0.002 0.000 0.221 353 G C 0.539 175.384 174.900 -0.092 0.000 1.115 353 G CA 0.644 45.580 45.100 -0.274 0.000 0.751 353 G HN 0.281 nan 8.290 nan 0.000 0.567 354 I N 0.169 120.679 120.570 -0.099 0.000 2.509 354 I HA 0.466 4.637 4.170 0.002 0.000 0.293 354 I C -0.461 175.581 176.117 -0.126 0.000 1.020 354 I CA -1.273 59.951 61.300 -0.127 0.000 1.088 354 I CB 2.490 40.381 38.000 -0.183 0.000 1.267 354 I HN -0.075 nan 8.210 nan 0.000 0.430 355 V N 2.381 122.214 119.914 -0.135 0.000 2.769 355 V HA 1.009 5.130 4.120 0.002 0.000 0.312 355 V C -0.326 175.703 176.094 -0.107 0.000 1.061 355 V CA -0.450 61.795 62.300 -0.092 0.000 0.931 355 V CB 1.581 33.370 31.823 -0.056 0.000 1.010 355 V HN 0.859 nan 8.190 nan 0.000 0.433 356 A N 2.271 125.049 122.820 -0.071 0.000 2.384 356 A HA 0.821 5.142 4.320 0.002 0.000 0.312 356 A C -0.418 177.145 177.584 -0.035 0.000 1.113 356 A CA -0.695 51.306 52.037 -0.059 0.000 0.779 356 A CB 1.648 20.624 19.000 -0.041 0.000 1.307 356 A HN 1.112 nan 8.150 nan 0.000 0.436 357 E N 0.677 120.861 120.200 -0.027 0.000 2.159 357 E HA 0.433 4.784 4.350 0.002 0.000 0.272 357 E C 1.213 177.807 176.600 -0.009 0.000 1.138 357 E CA 1.529 57.919 56.400 -0.017 0.000 0.915 357 E CB -0.313 29.379 29.700 -0.013 0.000 1.028 357 E HN 1.661 nan 8.360 nan 0.000 0.423 358 G N 3.684 112.479 108.800 -0.008 0.000 4.655 358 G HA2 -0.418 3.543 3.960 0.002 0.000 0.220 358 G HA3 -0.418 3.543 3.960 0.002 0.000 0.220 358 G C 0.780 175.680 174.900 -0.000 0.000 1.403 358 G CA 0.310 45.407 45.100 -0.004 0.000 0.931 358 G HN 0.940 nan 8.290 nan 0.000 0.654 359 R N 1.208 121.710 120.500 0.004 0.000 2.605 359 R HA 0.501 4.842 4.340 0.002 0.000 0.271 359 R C -0.089 176.220 176.300 0.016 0.000 1.418 359 R CA 1.096 57.204 56.100 0.013 0.000 1.102 359 R CB -0.940 29.374 30.300 0.023 0.000 1.131 359 R HN 0.537 nan 8.270 nan 0.000 0.554 360 D N 2.138 122.544 120.400 0.011 0.000 2.467 360 D HA 0.194 4.835 4.640 0.002 0.000 0.220 360 D C -0.464 175.849 176.300 0.022 0.000 1.103 360 D CA 0.129 54.136 54.000 0.012 0.000 0.886 360 D CB 1.264 42.062 40.800 -0.002 0.000 1.025 360 D HN 0.722 nan 8.370 nan 0.000 0.514 361 D N 2.928 123.359 120.400 0.051 0.000 3.256 361 D HA 0.034 4.675 4.640 0.002 0.000 0.332 361 D C -0.479 175.939 176.300 0.196 0.000 1.327 361 D CA -0.341 53.702 54.000 0.072 0.000 0.735 361 D CB -0.083 40.737 40.800 0.034 0.000 1.280 361 D HN 0.227 nan 8.370 nan 0.000 0.572 362 L N 1.696 123.010 121.223 0.153 0.000 2.331 362 L HA 0.425 4.766 4.340 0.002 0.000 0.278 362 L C -0.461 176.556 176.870 0.244 0.000 1.106 362 L CA -0.451 54.489 54.840 0.168 0.000 0.824 362 L CB 0.164 42.243 42.059 0.033 0.000 1.142 362 L HN 0.231 nan 8.230 nan 0.000 0.443 363 Y N 0.725 121.041 120.300 0.027 0.000 2.625 363 Y HA 0.581 5.131 4.550 0.001 0.000 0.338 363 Y C -0.893 175.053 175.900 0.076 0.000 1.123 363 Y CA -1.589 56.533 58.100 0.036 0.000 1.046 363 Y CB 0.887 39.378 38.460 0.051 0.000 1.299 363 Y HN 0.080 nan 8.280 nan 0.000 0.464 364 V N 3.169 123.097 119.914 0.023 0.000 2.405 364 V HA 0.124 4.245 4.120 0.002 0.000 0.264 364 V C 0.515 176.681 176.094 0.120 0.000 1.048 364 V CA 0.595 62.914 62.300 0.033 0.000 0.966 364 V CB 0.392 32.257 31.823 0.069 0.000 1.015 364 V HN 1.016 nan 8.190 nan 0.000 0.477 365 S N 3.101 118.729 115.700 -0.121 0.000 2.371 365 S HA 0.022 4.493 4.470 0.002 0.000 0.224 365 S C 0.498 175.120 174.600 0.037 0.000 1.029 365 S CA 0.609 58.756 58.200 -0.088 0.000 0.978 365 S CB 0.054 63.130 63.200 -0.207 0.000 0.833 365 S HN 0.852 nan 8.310 nan 0.000 0.466 366 D N -1.198 119.195 120.400 -0.011 0.000 2.639 366 D HA 0.648 5.289 4.640 0.002 0.000 0.271 366 D C -1.750 174.435 176.300 -0.192 0.000 1.254 366 D CA -0.354 53.529 54.000 -0.196 0.000 0.810 366 D CB 2.262 42.782 40.800 -0.466 0.000 1.351 366 D HN 0.153 nan 8.370 nan 0.000 0.427 367 A N 1.379 123.983 122.820 -0.361 0.000 2.476 367 A HA 0.615 4.936 4.320 0.002 0.000 0.280 367 A C -1.669 175.776 177.584 -0.231 0.000 1.081 367 A CA -0.537 51.423 52.037 -0.128 0.000 0.753 367 A CB 0.333 19.527 19.000 0.325 0.000 1.248 367 A HN 0.240 nan 8.150 nan 0.000 0.424 368 F N 1.760 121.865 119.950 0.259 0.000 2.507 368 F HA 0.685 5.213 4.527 0.001 0.000 0.327 368 F C 0.486 176.486 175.800 0.332 0.000 1.068 368 F CA -0.384 57.783 58.000 0.278 0.000 0.965 368 F CB 1.783 40.898 39.000 0.193 0.000 1.192 368 F HN 0.677 nan 8.300 nan 0.000 0.476 369 H N 2.260 121.601 119.070 0.451 0.000 3.042 369 H HA 0.370 4.926 4.556 0.001 0.000 0.345 369 H C -1.771 173.617 175.328 0.100 0.000 1.052 369 H CA -0.616 55.606 56.048 0.289 0.000 1.311 369 H CB 2.075 32.057 29.762 0.367 0.000 1.810 369 H HN 0.771 nan 8.280 nan 0.000 0.505 370 K N 3.021 123.124 120.400 -0.495 0.000 2.395 370 K HA 0.810 5.130 4.320 0.002 0.000 0.247 370 K C -1.777 174.600 176.600 -0.372 0.000 0.973 370 K CA -0.734 55.316 56.287 -0.395 0.000 0.828 370 K CB 2.318 34.736 32.500 -0.137 0.000 1.272 370 K HN 0.624 nan 8.250 nan 0.000 0.439 371 A N 2.070 124.845 122.820 -0.076 0.000 2.517 371 A HA 0.631 4.952 4.320 0.002 0.000 0.297 371 A C -2.106 175.685 177.584 0.344 0.000 1.050 371 A CA -0.595 51.576 52.037 0.223 0.000 0.694 371 A CB 0.862 20.071 19.000 0.348 0.000 1.277 371 A HN 0.578 nan 8.150 nan 0.000 0.400 372 F N 2.145 122.192 119.950 0.161 0.000 2.539 372 F HA 0.740 5.268 4.527 0.001 0.000 0.318 372 F C -1.456 174.268 175.800 -0.127 0.000 1.135 372 F CA -1.046 56.970 58.000 0.027 0.000 0.915 372 F CB 1.870 40.893 39.000 0.038 0.000 1.176 372 F HN 0.547 nan 8.300 nan 0.000 0.440 373 L N 5.807 126.445 121.223 -0.976 0.000 2.406 373 L HA 0.521 4.862 4.340 0.002 0.000 0.272 373 L C -1.347 174.981 176.870 -0.903 0.000 0.980 373 L CA -0.162 54.135 54.840 -0.906 0.000 0.831 373 L CB 1.785 43.085 42.059 -1.266 0.000 1.253 373 L HN 0.708 nan 8.230 nan 0.000 0.406 374 E N 4.214 124.032 120.200 -0.637 0.000 2.182 374 E HA 0.544 4.895 4.350 0.002 0.000 0.258 374 E C -1.892 174.478 176.600 -0.383 0.000 0.879 374 E CA -0.542 55.582 56.400 -0.459 0.000 0.754 374 E CB 1.738 31.312 29.700 -0.210 0.000 1.162 374 E HN 0.492 nan 8.360 nan 0.000 0.419 375 V N 4.879 124.486 119.914 -0.512 0.000 2.495 375 V HA 0.494 4.615 4.120 0.002 0.000 0.298 375 V C -0.459 175.379 176.094 -0.426 0.000 1.031 375 V CA -0.508 61.477 62.300 -0.525 0.000 0.871 375 V CB 1.722 33.080 31.823 -0.774 0.000 0.988 375 V HN 0.876 nan 8.190 nan 0.000 0.432 376 N N 1.701 120.262 118.700 -0.231 0.000 2.853 376 N HA 0.313 5.054 4.740 0.002 0.000 0.258 376 N C 0.692 176.264 175.510 0.104 0.000 1.444 376 N CA -0.606 52.377 53.050 -0.111 0.000 0.837 376 N CB 0.739 39.168 38.487 -0.096 0.000 1.489 376 N HN 0.418 nan 8.380 nan 0.000 0.529 377 E N -0.642 119.619 120.200 0.102 0.000 2.279 377 E HA -0.359 3.992 4.350 0.002 0.000 0.205 377 E C 0.546 177.476 176.600 0.549 0.000 1.028 377 E CA 1.918 58.507 56.400 0.315 0.000 0.830 377 E CB -0.151 29.674 29.700 0.208 0.000 0.736 377 E HN 0.781 nan 8.360 nan 0.000 0.478 378 E N 0.613 120.970 120.200 0.262 0.000 2.276 378 E HA 0.169 4.520 4.350 0.002 0.000 0.193 378 E C 0.725 177.217 176.600 -0.181 0.000 0.983 378 E CA 0.929 57.418 56.400 0.149 0.000 0.861 378 E CB 0.742 30.459 29.700 0.028 0.000 0.817 378 E HN 0.387 nan 8.360 nan 0.000 0.485 379 G N -0.941 107.469 108.800 -0.651 0.000 2.247 379 G HA2 -0.103 3.858 3.960 0.002 0.000 0.229 379 G HA3 -0.103 3.858 3.960 0.002 0.000 0.229 379 G C -0.863 173.686 174.900 -0.585 0.000 1.345 379 G CA -0.249 44.162 45.100 -1.149 0.000 1.100 379 G HN -0.078 nan 8.290 nan 0.000 0.473 380 S N 1.413 116.871 115.700 -0.403 0.000 2.891 380 S HA 0.663 5.134 4.470 0.002 0.000 0.186 380 S C -0.094 174.307 174.600 -0.331 0.000 1.401 380 S CA 0.210 58.208 58.200 -0.337 0.000 1.035 380 S CB 0.263 63.269 63.200 -0.323 0.000 1.293 380 S HN 0.632 nan 8.310 nan 0.000 0.493 381 E N 0.459 120.521 120.200 -0.230 0.000 2.421 381 E HA 0.484 4.835 4.350 0.002 0.000 0.276 381 E C -1.262 175.279 176.600 -0.098 0.000 1.154 381 E CA -0.869 55.436 56.400 -0.160 0.000 0.883 381 E CB 0.730 30.329 29.700 -0.169 0.000 1.429 381 E HN 0.417 nan 8.360 nan 0.000 0.436 382 A N 0.723 123.507 122.820 -0.060 0.000 2.546 382 A HA 0.452 4.773 4.320 0.002 0.000 0.243 382 A C 0.117 177.685 177.584 -0.028 0.000 1.063 382 A CA 0.855 52.872 52.037 -0.033 0.000 0.757 382 A CB -0.077 18.910 19.000 -0.021 0.000 0.991 382 A HN 0.529 nan 8.150 nan 0.000 0.503 383 A N 2.425 125.234 122.820 -0.018 0.000 2.451 383 A HA 0.557 4.878 4.320 0.002 0.000 0.266 383 A C 0.625 178.212 177.584 0.005 0.000 1.119 383 A CA 0.431 52.465 52.037 -0.004 0.000 0.786 383 A CB -0.329 18.671 19.000 -0.001 0.000 1.061 383 A HN 2.084 nan 8.150 nan 0.000 0.503 384 A N 2.337 125.165 122.820 0.014 0.000 2.355 384 A HA 0.643 4.964 4.320 0.002 0.000 0.324 384 A C 0.634 178.235 177.584 0.028 0.000 1.117 384 A CA -0.112 51.935 52.037 0.017 0.000 0.785 384 A CB 0.829 19.840 19.000 0.017 0.000 1.254 384 A HN 1.573 nan 8.150 nan 0.000 0.453 385 S N 1.171 116.886 115.700 0.026 0.000 3.864 385 S HA 0.195 4.666 4.470 0.002 0.000 0.202 385 S C 0.397 175.019 174.600 0.037 0.000 1.402 385 S CA 0.170 58.389 58.200 0.032 0.000 1.072 385 S CB -1.544 61.671 63.200 0.024 0.000 1.383 385 S HN 0.940 nan 8.310 nan 0.000 0.458 386 T N 0.325 114.906 114.554 0.046 0.000 2.738 386 T HA 0.615 4.966 4.350 0.002 0.000 0.293 386 T C 0.385 175.117 174.700 0.054 0.000 0.913 386 T CA -0.612 61.517 62.100 0.047 0.000 1.103 386 T CB 0.749 69.649 68.868 0.055 0.000 0.880 386 T HN 0.536 nan 8.240 nan 0.000 0.526 387 A N 3.524 126.370 122.820 0.042 0.000 2.271 387 A HA 0.720 5.041 4.320 0.002 0.000 0.288 387 A C -0.104 177.501 177.584 0.034 0.000 1.094 387 A CA -0.779 51.283 52.037 0.042 0.000 0.828 387 A CB 0.797 19.816 19.000 0.033 0.000 1.091 387 A HN 0.798 nan 8.150 nan 0.000 0.493 388 V N 0.832 120.765 119.914 0.031 0.000 2.577 388 V HA 0.516 4.637 4.120 0.002 0.000 0.303 388 V C -0.781 175.318 176.094 0.008 0.000 1.042 388 V CA -0.506 61.803 62.300 0.014 0.000 0.872 388 V CB 1.567 33.393 31.823 0.005 0.000 0.998 388 V HN 0.839 nan 8.190 nan 0.000 0.423 389 V N 7.302 127.216 119.914 -0.000 0.000 2.444 389 V HA 0.637 4.757 4.120 0.002 0.000 0.294 389 V C -0.758 175.327 176.094 -0.014 0.000 1.022 389 V CA -0.244 62.055 62.300 -0.003 0.000 0.850 389 V CB 1.498 33.321 31.823 0.001 0.000 0.992 389 V HN 0.758 nan 8.190 nan 0.000 0.426 390 I N 6.843 127.403 120.570 -0.017 0.000 2.389 390 I HA 0.746 4.917 4.170 0.002 0.000 0.288 390 I C 0.164 176.269 176.117 -0.020 0.000 0.999 390 I CA -0.495 60.788 61.300 -0.028 0.000 1.129 390 I CB 1.816 39.792 38.000 -0.041 0.000 1.288 390 I HN 0.740 nan 8.210 nan 0.000 0.444 391 A N 4.246 127.053 122.820 -0.022 0.000 2.342 391 A HA 0.755 5.076 4.320 0.002 0.000 0.323 391 A C 0.461 178.033 177.584 -0.021 0.000 1.125 391 A CA -0.150 51.877 52.037 -0.017 0.000 0.785 391 A CB 1.316 20.308 19.000 -0.014 0.000 1.221 391 A HN 1.105 nan 8.150 nan 0.000 0.463 392 G N 1.082 109.871 108.800 -0.018 0.000 2.326 392 G HA2 -0.146 3.815 3.960 0.002 0.000 0.286 392 G HA3 -0.146 3.815 3.960 0.002 0.000 0.286 392 G C -0.060 174.825 174.900 -0.025 0.000 1.096 392 G CA 0.526 45.615 45.100 -0.020 0.000 1.003 392 G HN 1.082 nan 8.290 nan 0.000 0.503 393 R N -0.057 120.428 120.500 -0.025 0.000 2.518 393 R HA 0.555 4.896 4.340 0.002 0.000 0.296 393 R C -1.005 175.280 176.300 -0.024 0.000 1.080 393 R CA -0.391 55.690 56.100 -0.032 0.000 0.922 393 R CB 1.237 31.511 30.300 -0.044 0.000 1.184 393 R HN 0.214 nan 8.270 nan 0.000 0.445 394 S N 4.507 120.193 115.700 -0.023 0.000 2.449 394 S HA 0.509 4.980 4.470 0.002 0.000 0.310 394 S C -1.140 173.447 174.600 -0.022 0.000 1.096 394 S CA -0.635 57.555 58.200 -0.017 0.000 1.095 394 S CB 0.894 64.086 63.200 -0.014 0.000 1.007 394 S HN 0.491 nan 8.310 nan 0.000 0.474 395 L N 4.709 125.920 121.223 -0.019 0.000 2.334 395 L HA 0.585 4.926 4.340 0.002 0.000 0.276 395 L C -0.073 176.788 176.870 -0.016 0.000 1.014 395 L CA -0.551 54.275 54.840 -0.025 0.000 0.815 395 L CB 1.631 43.673 42.059 -0.029 0.000 1.268 395 L HN 0.666 nan 8.230 nan 0.000 0.428 396 N N 3.973 122.661 118.700 -0.020 0.000 2.454 396 N HA 0.164 4.905 4.740 0.002 0.000 0.260 396 N C -2.439 173.067 175.510 -0.007 0.000 1.218 396 N CA -0.774 52.268 53.050 -0.014 0.000 0.904 396 N CB 0.514 38.991 38.487 -0.016 0.000 1.065 396 N HN 0.355 nan 8.380 nan 0.000 0.462 397 P HA 0.175 nan 4.420 nan 0.000 0.271 397 P C -0.537 176.764 177.300 0.001 0.000 1.244 397 P CA 0.047 63.149 63.100 0.004 0.000 0.793 397 P CB 0.358 32.061 31.700 0.005 0.000 0.984 398 N N -2.378 116.324 118.700 0.004 0.000 2.776 398 N HA -0.182 4.559 4.740 0.002 0.000 0.249 398 N C -0.453 175.055 175.510 -0.004 0.000 1.111 398 N CA 0.850 53.901 53.050 0.002 0.000 0.711 398 N CB -1.691 36.797 38.487 0.002 0.000 1.065 398 N HN 0.556 nan 8.380 nan 0.000 0.556 399 R N -1.547 118.948 120.500 -0.008 0.000 2.457 399 R HA 0.669 5.010 4.340 0.002 0.000 0.284 399 R C 0.207 176.488 176.300 -0.032 0.000 1.024 399 R CA -0.772 55.313 56.100 -0.024 0.000 1.025 399 R CB 1.490 31.774 30.300 -0.028 0.000 1.063 399 R HN -0.029 nan 8.270 nan 0.000 0.493 400 V N 2.364 122.234 119.914 -0.073 0.000 2.715 400 V HA 0.158 4.279 4.120 0.002 0.000 0.299 400 V C -0.362 175.669 176.094 -0.105 0.000 1.054 400 V CA 0.267 62.502 62.300 -0.108 0.000 1.077 400 V CB 1.499 33.193 31.823 -0.215 0.000 0.972 400 V HN 0.989 nan 8.190 nan 0.000 0.484 401 T N 6.801 121.326 114.554 -0.048 0.000 2.925 401 T HA 0.536 4.887 4.350 0.002 0.000 0.285 401 T C -0.970 173.764 174.700 0.056 0.000 1.021 401 T CA -0.132 61.991 62.100 0.037 0.000 1.042 401 T CB 1.419 70.327 68.868 0.066 0.000 1.037 401 T HN 0.542 nan 8.240 nan 0.000 0.481 402 F N 2.058 122.004 119.950 -0.007 0.000 2.577 402 F HA 0.513 5.041 4.527 0.001 0.000 0.344 402 F C -0.318 175.512 175.800 0.051 0.000 1.145 402 F CA -0.870 57.123 58.000 -0.010 0.000 0.996 402 F CB 1.126 40.093 39.000 -0.054 0.000 1.248 402 F HN 0.383 nan 8.300 nan 0.000 0.447 403 K N 5.201 125.519 120.400 -0.137 0.000 2.540 403 K HA 0.634 4.954 4.320 0.002 0.000 0.218 403 K C -0.658 175.825 176.600 -0.195 0.000 1.017 403 K CA -0.497 55.739 56.287 -0.085 0.000 1.029 403 K CB 0.916 33.283 32.500 -0.220 0.000 1.348 403 K HN 0.642 nan 8.250 nan 0.000 0.508 404 A N 3.872 126.624 122.820 -0.114 0.000 2.981 404 A HA 0.042 4.363 4.320 0.002 0.000 0.280 404 A C 0.456 178.031 177.584 -0.015 0.000 1.743 404 A CA -0.342 51.584 52.037 -0.184 0.000 1.430 404 A CB -0.500 18.249 19.000 -0.418 0.000 1.085 404 A HN 0.840 nan 8.150 nan 0.000 0.597 405 N N 1.839 120.447 118.700 -0.154 0.000 2.214 405 N HA 0.044 4.785 4.740 0.002 0.000 0.214 405 N C 0.104 175.069 175.510 -0.909 0.000 1.132 405 N CA -0.243 52.617 53.050 -0.317 0.000 0.856 405 N CB 0.231 38.557 38.487 -0.269 0.000 1.020 405 N HN 0.774 nan 8.380 nan 0.000 0.509 406 R N -0.918 119.156 120.500 -0.711 0.000 2.774 406 R HA 0.654 4.995 4.340 0.002 0.000 0.272 406 R C -3.299 172.936 176.300 -0.108 0.000 1.000 406 R CA -1.669 54.031 56.100 -0.668 0.000 0.906 406 R CB 0.592 30.758 30.300 -0.222 0.000 1.227 406 R HN -0.216 nan 8.270 nan 0.000 0.468 407 P HA 0.103 nan 4.420 nan 0.000 0.269 407 P C -1.242 176.285 177.300 0.379 0.000 1.209 407 P CA -0.030 63.321 63.100 0.418 0.000 0.776 407 P CB 0.221 32.086 31.700 0.275 0.000 0.876 408 F N -0.283 119.783 119.950 0.193 0.000 2.643 408 F HA 0.606 5.135 4.527 0.002 0.000 0.314 408 F C -1.266 174.632 175.800 0.165 0.000 1.096 408 F CA -1.585 56.518 58.000 0.172 0.000 0.953 408 F CB 0.570 39.693 39.000 0.205 0.000 1.345 408 F HN -0.021 nan 8.300 nan 0.000 0.468 409 L N 1.773 123.213 121.223 0.361 0.000 2.439 409 L HA 0.755 5.096 4.340 0.002 0.000 0.259 409 L C -0.573 176.532 176.870 0.391 0.000 1.129 409 L CA -1.212 53.786 54.840 0.264 0.000 0.803 409 L CB 1.587 43.866 42.059 0.367 0.000 1.161 409 L HN 0.556 nan 8.230 nan 0.000 0.462 410 V N 1.082 121.149 119.914 0.254 0.000 2.789 410 V HA 0.512 4.633 4.120 0.002 0.000 0.311 410 V C -1.060 175.216 176.094 0.303 0.000 1.073 410 V CA -0.531 61.997 62.300 0.381 0.000 0.921 410 V CB 2.204 34.199 31.823 0.287 0.000 1.009 410 V HN 0.371 nan 8.190 nan 0.000 0.426 411 F N 3.485 123.588 119.950 0.255 0.000 2.565 411 F HA 0.659 5.187 4.527 0.002 0.000 0.313 411 F C -0.173 175.783 175.800 0.260 0.000 1.091 411 F CA -0.727 57.395 58.000 0.203 0.000 0.915 411 F CB 2.029 41.119 39.000 0.150 0.000 1.208 411 F HN 0.189 nan 8.300 nan 0.000 0.453 412 I N 3.460 124.256 120.570 0.378 0.000 2.420 412 I HA 0.387 4.558 4.170 0.002 0.000 0.282 412 I C -0.404 175.830 176.117 0.195 0.000 1.019 412 I CA -0.500 60.984 61.300 0.307 0.000 1.130 412 I CB 1.488 39.669 38.000 0.302 0.000 1.262 412 I HN 0.487 nan 8.210 nan 0.000 0.454 413 R N 4.387 125.006 120.500 0.199 0.000 2.474 413 R HA 0.308 4.649 4.340 0.002 0.000 0.295 413 R C -0.362 175.994 176.300 0.093 0.000 0.980 413 R CA -0.550 55.641 56.100 0.151 0.000 0.934 413 R CB 1.340 31.747 30.300 0.178 0.000 1.101 413 R HN 0.404 nan 8.270 nan 0.000 0.469 414 E N 4.151 124.384 120.200 0.055 0.000 2.081 414 E HA 0.094 4.445 4.350 0.002 0.000 0.276 414 E C 0.288 176.920 176.600 0.054 0.000 0.950 414 E CA -0.206 56.213 56.400 0.032 0.000 0.776 414 E CB 1.695 31.385 29.700 -0.016 0.000 1.094 414 E HN 0.492 nan 8.360 nan 0.000 0.402 415 V N 6.700 126.656 119.914 0.070 0.000 2.283 415 V HA -0.100 4.020 4.120 0.002 0.000 0.243 415 V C -0.966 175.158 176.094 0.050 0.000 1.039 415 V CA 1.255 63.597 62.300 0.071 0.000 1.016 415 V CB -1.238 30.634 31.823 0.081 0.000 0.650 415 V HN 0.521 nan 8.190 nan 0.000 0.449 416 P HA -0.159 nan 4.420 nan 0.000 0.216 416 P C 1.676 178.979 177.300 0.006 0.000 1.157 416 P CA 1.368 64.471 63.100 0.004 0.000 0.880 416 P CB -0.050 31.645 31.700 -0.007 0.000 0.791 417 L N -2.195 119.034 121.223 0.011 0.000 2.418 417 L HA 0.117 4.458 4.340 0.002 0.000 0.218 417 L C 0.402 177.320 176.870 0.080 0.000 1.125 417 L CA 0.719 55.571 54.840 0.019 0.000 0.835 417 L CB -1.647 40.392 42.059 -0.034 0.000 0.953 417 L HN 0.051 nan 8.230 nan 0.000 0.454 418 N N 1.054 119.806 118.700 0.087 0.000 2.642 418 N HA -0.175 4.566 4.740 0.002 0.000 0.269 418 N C -0.806 174.748 175.510 0.075 0.000 1.073 418 N CA 0.984 54.100 53.050 0.110 0.000 0.748 418 N CB -0.696 37.910 38.487 0.197 0.000 0.894 418 N HN 0.346 nan 8.380 nan 0.000 0.548 419 T N 0.952 115.534 114.554 0.047 0.000 2.848 419 T HA 0.509 4.860 4.350 0.002 0.000 0.285 419 T C 0.855 175.582 174.700 0.044 0.000 0.995 419 T CA -0.670 61.446 62.100 0.028 0.000 0.970 419 T CB 1.536 70.391 68.868 -0.020 0.000 0.976 419 T HN 0.184 nan 8.240 nan 0.000 0.441 420 I N 3.494 124.106 120.570 0.070 0.000 2.436 420 I HA 0.174 4.345 4.170 0.002 0.000 0.289 420 I C 1.111 177.223 176.117 -0.009 0.000 1.083 420 I CA -0.219 61.136 61.300 0.092 0.000 1.372 420 I CB 0.524 38.613 38.000 0.148 0.000 1.408 420 I HN 0.696 nan 8.210 nan 0.000 0.516 421 I N 5.598 126.125 120.570 -0.072 0.000 2.585 421 I HA 0.034 4.205 4.170 0.002 0.000 0.254 421 I C 0.195 175.977 176.117 -0.558 0.000 1.129 421 I CA 0.996 62.105 61.300 -0.319 0.000 1.455 421 I CB 0.087 37.875 38.000 -0.354 0.000 1.111 421 I HN 0.334 nan 8.210 nan 0.000 0.433 422 F N -0.630 119.288 119.950 -0.054 0.000 2.650 422 F HA 0.656 5.183 4.527 0.001 0.000 0.320 422 F C -0.293 175.318 175.800 -0.314 0.000 1.091 422 F CA -0.755 57.116 58.000 -0.215 0.000 0.962 422 F CB 1.809 40.707 39.000 -0.170 0.000 1.363 422 F HN -0.305 nan 8.300 nan 0.000 0.482 423 M N 0.365 119.759 119.600 -0.342 0.000 2.520 423 M HA 0.704 5.185 4.480 0.002 0.000 0.280 423 M C -0.901 175.180 176.300 -0.364 0.000 1.232 423 M CA -0.258 54.769 55.300 -0.454 0.000 0.892 423 M CB 2.719 35.032 32.600 -0.479 0.000 1.728 423 M HN 0.813 nan 8.290 nan 0.000 0.475 424 G N 1.705 110.347 108.800 -0.264 0.000 2.428 424 G HA2 0.585 4.546 3.960 0.002 0.000 0.304 424 G HA3 0.585 4.546 3.960 0.002 0.000 0.304 424 G C -2.349 172.543 174.900 -0.014 0.000 1.303 424 G CA -0.746 44.387 45.100 0.055 0.000 0.825 424 G HN 0.689 nan 8.290 nan 0.000 0.484 425 R N 0.015 120.528 120.500 0.022 0.000 2.518 425 R HA 0.446 4.787 4.340 0.002 0.000 0.287 425 R C -1.797 174.358 176.300 -0.242 0.000 1.135 425 R CA -0.431 55.630 56.100 -0.064 0.000 0.967 425 R CB 1.859 32.236 30.300 0.129 0.000 1.212 425 R HN 0.421 nan 8.270 nan 0.000 0.422 426 V N 4.953 124.519 119.914 -0.580 0.000 2.322 426 V HA 0.256 4.377 4.120 0.002 0.000 0.258 426 V C 1.047 176.893 176.094 -0.413 0.000 1.074 426 V CA 0.396 62.264 62.300 -0.720 0.000 0.909 426 V CB 0.796 31.808 31.823 -1.353 0.000 1.090 426 V HN 0.892 nan 8.190 nan 0.000 0.486 427 A N 4.658 127.350 122.820 -0.213 0.000 2.115 427 A HA 0.227 4.548 4.320 0.002 0.000 0.211 427 A C 0.930 178.485 177.584 -0.050 0.000 1.169 427 A CA 0.474 52.491 52.037 -0.034 0.000 0.787 427 A CB 0.002 19.002 19.000 -0.000 0.000 0.858 427 A HN 0.690 nan 8.150 nan 0.000 0.474 428 N N -0.545 118.007 118.700 -0.245 0.000 2.699 428 N HA 0.246 4.987 4.740 0.002 0.000 0.271 428 N C -3.026 172.247 175.510 -0.394 0.000 1.216 428 N CA -0.953 51.896 53.050 -0.336 0.000 0.844 428 N CB 1.790 40.202 38.487 -0.124 0.000 1.462 428 N HN -0.085 nan 8.380 nan 0.000 0.555 429 P HA 0.304 nan 4.420 nan 0.000 0.259 429 P C -0.459 176.710 177.300 -0.219 0.000 1.530 429 P CA -0.103 62.801 63.100 -0.327 0.000 1.022 429 P CB -0.219 31.308 31.700 -0.288 0.000 1.514 430 c N 0.187 118.667 118.600 -0.200 0.000 2.536 430 c HA 0.501 5.072 4.570 0.002 0.000 0.396 430 c C 0.967 175.030 174.090 -0.046 0.000 1.279 430 c CA -0.067 56.210 56.329 -0.086 0.000 2.148 430 c CB 0.781 43.265 42.510 -0.044 0.000 2.584 430 c HN 0.160 nan 8.230 nan 0.000 0.579 431 V N 0.000 119.902 119.914 -0.020 0.000 2.409 431 V HA 0.000 4.121 4.120 0.002 0.000 0.244 431 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 431 V CB 0.000 31.819 31.823 -0.006 0.000 1.184 431 V HN 0.000 nan 8.190 nan 0.000 0.556