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 1dci_1_B DATA FIRST_RESID 53 DATA SEQUENCE AYESIQVTSA QKHVLHVQLN RPEKRNAMNR AFWRELVECF QKISKDSDCR DATA SEQUENCE AVVVSGAGKM FTSGIDLMDM ASDILQPPGD DVARIAWYLR DLISRYQKTF DATA SEQUENCE TVIEKCPKPV IAAIHGGCIG GGVDLISACD IRYCTQDAFF QVKEVDVGLA DATA SEQUENCE ADVGTLQRLP KVIGNRSLVN ELTFTARKMM ADEALDSGLV SRVFPDKDVM DATA SEQUENCE LNAAFALAAD ISSKSPVAVQ GSKINLIYSR DHSVDESLDY MATWNMSMLQ DATA SEQUENCE TQDIIKSVQA AMEKKDSKSI TFSKL 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 53 A HA 0.000 nan 4.320 nan 0.000 0.244 53 A C 0.000 177.489 177.584 -0.159 0.000 1.274 53 A CA 0.000 51.920 52.037 -0.194 0.000 0.836 53 A CB 0.000 18.917 19.000 -0.139 0.000 0.831 54 Y N 0.935 121.221 120.300 -0.024 0.000 2.397 54 Y HA 0.290 4.840 4.550 -0.000 0.000 0.335 54 Y C 1.532 177.422 175.900 -0.015 0.000 1.213 54 Y CA 0.730 58.815 58.100 -0.024 0.000 1.391 54 Y CB 0.619 39.058 38.460 -0.035 0.000 1.293 54 Y HN 0.530 nan 8.280 nan 0.000 0.557 55 E N 0.100 120.402 120.200 0.170 0.000 2.250 55 E HA -0.031 4.319 4.350 -0.000 0.000 0.192 55 E C 1.125 177.769 176.600 0.073 0.000 0.986 55 E CA 0.956 57.412 56.400 0.093 0.000 0.849 55 E CB 0.216 29.960 29.700 0.073 0.000 0.797 55 E HN 0.517 nan 8.360 nan 0.000 0.482 56 S N -0.147 115.598 115.700 0.076 0.000 2.578 56 S HA 0.240 4.709 4.470 -0.000 0.000 0.228 56 S C 0.371 174.988 174.600 0.029 0.000 1.022 56 S CA -0.323 57.905 58.200 0.048 0.000 0.967 56 S CB 0.568 63.822 63.200 0.090 0.000 0.914 56 S HN 0.212 nan 8.310 nan 0.000 0.515 57 I N -0.860 119.708 120.570 -0.003 0.000 3.174 57 I HA 0.685 4.855 4.170 -0.000 0.000 0.313 57 I C -1.237 174.880 176.117 -0.001 0.000 1.155 57 I CA -1.047 60.217 61.300 -0.060 0.000 0.977 57 I CB 2.104 39.978 38.000 -0.211 0.000 1.248 57 I HN -0.176 nan 8.210 nan 0.000 0.453 58 Q N 2.155 121.935 119.800 -0.034 0.000 2.285 58 Q HA 0.652 4.992 4.340 -0.000 0.000 0.269 58 Q C -2.122 173.858 176.000 -0.034 0.000 1.030 58 Q CA -0.697 55.113 55.803 0.013 0.000 0.788 58 Q CB 2.796 31.522 28.738 -0.021 0.000 1.266 58 Q HN 0.682 nan 8.270 nan 0.000 0.438 59 V N 3.240 123.177 119.914 0.039 0.000 2.409 59 V HA 0.619 4.739 4.120 -0.000 0.000 0.291 59 V C -0.080 176.025 176.094 0.019 0.000 1.020 59 V CA -0.460 61.843 62.300 0.006 0.000 0.848 59 V CB 1.343 33.188 31.823 0.036 0.000 0.990 59 V HN 0.936 nan 8.190 nan 0.000 0.430 60 T N 0.469 115.037 114.554 0.023 0.000 2.916 60 T HA 0.592 4.941 4.350 -0.000 0.000 0.292 60 T C -0.172 174.561 174.700 0.056 0.000 1.064 60 T CA -0.718 61.404 62.100 0.036 0.000 1.011 60 T CB 1.877 70.768 68.868 0.039 0.000 1.152 60 T HN 0.635 nan 8.240 nan 0.000 0.510 61 S N 0.362 116.075 115.700 0.021 0.000 2.430 61 S HA 0.539 5.009 4.470 -0.000 0.000 0.289 61 S C 1.315 175.895 174.600 -0.032 0.000 1.143 61 S CA -0.285 57.920 58.200 0.009 0.000 1.067 61 S CB 0.102 63.297 63.200 -0.008 0.000 0.964 61 S HN 1.027 nan 8.310 nan 0.000 0.485 62 A N 4.258 127.046 122.820 -0.053 0.000 1.930 62 A HA 0.232 4.552 4.320 -0.000 0.000 0.215 62 A C 0.899 178.352 177.584 -0.219 0.000 1.176 62 A CA 1.122 53.008 52.037 -0.251 0.000 0.632 62 A CB -0.338 18.348 19.000 -0.525 0.000 0.819 62 A HN 1.037 nan 8.150 nan 0.000 0.445 63 Q N -2.703 117.029 119.800 -0.114 0.000 2.943 63 Q HA 0.308 4.648 4.340 -0.000 0.000 0.305 63 Q C -1.014 174.958 176.000 -0.046 0.000 0.873 63 Q CA -0.949 54.803 55.803 -0.084 0.000 0.773 63 Q CB 0.325 29.012 28.738 -0.085 0.000 1.501 63 Q HN 0.059 nan 8.270 nan 0.000 0.442 64 K N 0.480 120.838 120.400 -0.069 0.000 2.491 64 K HA -0.105 4.215 4.320 -0.000 0.000 0.279 64 K C -0.465 176.099 176.600 -0.060 0.000 1.026 64 K CA 1.030 57.222 56.287 -0.157 0.000 1.070 64 K CB -0.062 32.303 32.500 -0.226 0.000 0.887 64 K HN 0.767 nan 8.250 nan 0.000 0.481 65 H N -0.858 118.234 119.070 0.037 0.000 3.641 65 H HA -0.168 4.388 4.556 -0.000 0.000 0.193 65 H C -0.712 174.651 175.328 0.058 0.000 1.013 65 H CA 1.024 57.101 56.048 0.048 0.000 1.212 65 H CB -1.509 28.287 29.762 0.058 0.000 1.089 65 H HN 0.273 nan 8.280 nan 0.000 0.339 66 V N 2.007 122.014 119.914 0.154 0.000 2.417 66 V HA 0.429 4.549 4.120 -0.000 0.000 0.291 66 V C 0.689 176.867 176.094 0.139 0.000 1.024 66 V CA -0.563 61.832 62.300 0.158 0.000 0.861 66 V CB 2.495 34.433 31.823 0.192 0.000 0.985 66 V HN 0.065 nan 8.190 nan 0.000 0.436 67 L N 4.184 125.496 121.223 0.147 0.000 2.325 67 L HA 0.557 4.897 4.340 -0.000 0.000 0.278 67 L C -0.197 176.822 176.870 0.248 0.000 1.023 67 L CA -0.551 54.371 54.840 0.137 0.000 0.811 67 L CB 1.574 43.664 42.059 0.053 0.000 1.249 67 L HN 0.679 nan 8.230 nan 0.000 0.431 68 H N 2.722 121.878 119.070 0.142 0.000 2.551 68 H HA 0.456 5.011 4.556 -0.000 0.000 0.321 68 H C -1.390 173.995 175.328 0.095 0.000 1.028 68 H CA -0.811 55.359 56.048 0.203 0.000 1.215 68 H CB 1.566 31.512 29.762 0.308 0.000 1.414 68 H HN 0.276 nan 8.280 nan 0.000 0.480 69 V N 6.395 126.386 119.914 0.128 0.000 2.328 69 V HA 0.121 4.241 4.120 -0.000 0.000 0.278 69 V C -0.030 176.013 176.094 -0.084 0.000 1.021 69 V CA -0.399 61.877 62.300 -0.042 0.000 0.838 69 V CB 1.238 33.044 31.823 -0.030 0.000 0.999 69 V HN 0.769 nan 8.190 nan 0.000 0.447 70 Q N 4.609 124.273 119.800 -0.227 0.000 2.322 70 Q HA 0.541 4.881 4.340 -0.000 0.000 0.265 70 Q C -0.905 175.031 176.000 -0.106 0.000 0.985 70 Q CA -0.764 54.922 55.803 -0.195 0.000 0.849 70 Q CB 1.583 30.126 28.738 -0.326 0.000 1.274 70 Q HN 0.697 nan 8.270 nan 0.000 0.449 71 L N 3.669 124.830 121.223 -0.104 0.000 2.499 71 L HA 0.105 4.445 4.340 -0.000 0.000 0.273 71 L C 0.237 177.042 176.870 -0.110 0.000 1.195 71 L CA 0.129 54.891 54.840 -0.130 0.000 0.882 71 L CB 0.059 41.937 42.059 -0.302 0.000 1.133 71 L HN 0.648 nan 8.230 nan 0.000 0.483 72 N N 3.273 121.925 118.700 -0.079 0.000 2.703 72 N HA 0.226 4.966 4.740 -0.000 0.000 0.283 72 N C -0.776 174.707 175.510 -0.044 0.000 1.851 72 N CA -0.365 52.653 53.050 -0.052 0.000 0.826 72 N CB 0.447 38.915 38.487 -0.031 0.000 1.239 72 N HN 0.463 nan 8.380 nan 0.000 0.495 73 R N 1.019 121.479 120.500 -0.068 0.000 2.674 73 R HA 0.259 4.599 4.340 -0.000 0.000 0.270 73 R C -1.859 174.408 176.300 -0.055 0.000 1.492 73 R CA -1.210 54.857 56.100 -0.055 0.000 1.624 73 R CB 1.226 31.485 30.300 -0.069 0.000 1.307 73 R HN 0.235 nan 8.270 nan 0.000 0.683 74 P HA -0.234 nan 4.420 nan 0.000 0.218 74 P C 0.906 178.195 177.300 -0.017 0.000 1.148 74 P CA 1.391 64.478 63.100 -0.022 0.000 0.822 74 P CB 0.399 32.098 31.700 -0.001 0.000 0.784 75 E N 0.481 120.673 120.200 -0.014 0.000 2.274 75 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 75 E C 1.031 177.622 176.600 -0.015 0.000 0.996 75 E CA 1.081 57.476 56.400 -0.009 0.000 0.840 75 E CB -0.600 29.097 29.700 -0.004 0.000 0.772 75 E HN 0.176 nan 8.360 nan 0.000 0.491 76 K N 0.858 121.241 120.400 -0.029 0.000 2.593 76 K HA 0.249 4.569 4.320 -0.000 0.000 0.208 76 K C -0.243 176.323 176.600 -0.057 0.000 1.051 76 K CA -0.379 55.886 56.287 -0.035 0.000 1.111 76 K CB 0.357 32.836 32.500 -0.035 0.000 0.849 76 K HN 0.073 nan 8.250 nan 0.000 0.479 77 R N 1.432 121.897 120.500 -0.058 0.000 3.516 77 R HA -0.191 4.149 4.340 -0.000 0.000 0.271 77 R C -0.630 175.590 176.300 -0.134 0.000 1.098 77 R CA 0.541 56.594 56.100 -0.079 0.000 0.732 77 R CB -1.758 28.504 30.300 -0.064 0.000 1.152 77 R HN 0.354 nan 8.270 nan 0.000 0.455 78 N N -2.887 115.723 118.700 -0.149 0.000 2.735 78 N HA -0.213 4.527 4.740 -0.000 0.000 0.248 78 N C -0.054 175.278 175.510 -0.297 0.000 1.083 78 N CA 1.369 54.282 53.050 -0.229 0.000 0.703 78 N CB -1.092 37.223 38.487 -0.287 0.000 1.005 78 N HN 0.630 nan 8.380 nan 0.000 0.550 79 A N 0.094 122.786 122.820 -0.213 0.000 2.498 79 A HA 0.348 4.668 4.320 -0.000 0.000 0.239 79 A C 0.987 178.379 177.584 -0.321 0.000 1.068 79 A CA 0.082 51.993 52.037 -0.210 0.000 0.766 79 A CB 0.227 19.166 19.000 -0.101 0.000 1.003 79 A HN 0.317 nan 8.150 nan 0.000 0.497 80 M N 4.082 123.442 119.600 -0.401 0.000 2.319 80 M HA 0.129 4.609 4.480 -0.000 0.000 0.343 80 M C 0.275 176.477 176.300 -0.163 0.000 1.364 80 M CA -0.466 54.445 55.300 -0.649 0.000 1.292 80 M CB -0.220 31.811 32.600 -0.948 0.000 1.432 80 M HN 0.872 nan 8.290 nan 0.000 0.448 81 N N 2.475 121.123 118.700 -0.087 0.000 2.495 81 N HA 0.293 5.033 4.740 -0.000 0.000 0.294 81 N C 0.620 176.262 175.510 0.220 0.000 1.276 81 N CA -0.636 52.479 53.050 0.108 0.000 0.973 81 N CB 0.475 39.001 38.487 0.064 0.000 1.143 81 N HN 0.445 nan 8.380 nan 0.000 0.589 82 R N -0.944 119.710 120.500 0.257 0.000 2.083 82 R HA -0.101 4.239 4.340 -0.000 0.000 0.237 82 R C 1.820 178.265 176.300 0.242 0.000 1.137 82 R CA 1.865 58.158 56.100 0.321 0.000 0.951 82 R CB -0.762 29.683 30.300 0.242 0.000 0.851 82 R HN 0.725 nan 8.270 nan 0.000 0.434 83 A N 0.154 123.060 122.820 0.143 0.000 1.969 83 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 83 A C 1.932 179.523 177.584 0.013 0.000 1.169 83 A CA 1.103 53.193 52.037 0.090 0.000 0.635 83 A CB -0.727 18.321 19.000 0.080 0.000 0.810 83 A HN 0.542 nan 8.150 nan 0.000 0.445 84 F N -0.404 119.421 119.950 -0.208 0.000 2.120 84 F HA -0.236 4.291 4.527 -0.000 0.000 0.300 84 F C 1.823 177.325 175.800 -0.496 0.000 1.095 84 F CA 1.897 59.649 58.000 -0.412 0.000 1.249 84 F CB -0.448 38.190 39.000 -0.603 0.000 0.995 84 F HN 0.408 nan 8.300 nan 0.000 0.480 85 W N 0.372 121.490 121.300 -0.305 0.000 2.402 85 W HA -0.053 4.606 4.660 -0.000 0.000 0.286 85 W C 2.773 179.065 176.519 -0.379 0.000 1.221 85 W CA 1.381 58.415 57.345 -0.517 0.000 1.257 85 W CB -0.582 28.392 29.460 -0.810 0.000 1.120 85 W HN -0.083 nan 8.180 nan 0.000 0.551 86 R N 0.855 121.327 120.500 -0.047 0.000 2.080 86 R HA -0.078 4.262 4.340 -0.000 0.000 0.222 86 R C 1.801 178.042 176.300 -0.099 0.000 1.107 86 R CA 1.444 57.532 56.100 -0.020 0.000 0.980 86 R CB -0.215 30.116 30.300 0.052 0.000 0.879 86 R HN 0.165 nan 8.270 nan 0.000 0.439 87 E N 0.303 120.394 120.200 -0.181 0.000 2.107 87 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 87 E C 1.824 178.191 176.600 -0.389 0.000 0.982 87 E CA 0.766 57.034 56.400 -0.219 0.000 0.809 87 E CB 0.045 29.599 29.700 -0.244 0.000 0.756 87 E HN 0.170 nan 8.360 nan 0.000 0.459 88 L N 0.419 121.322 121.223 -0.534 0.000 2.201 88 L HA -0.131 4.209 4.340 -0.000 0.000 0.212 88 L C 2.095 178.889 176.870 -0.127 0.000 1.105 88 L CA 0.980 55.580 54.840 -0.399 0.000 0.775 88 L CB -0.014 41.675 42.059 -0.616 0.000 0.913 88 L HN -0.031 nan 8.230 nan 0.000 0.440 89 V N -0.573 119.255 119.914 -0.144 0.000 2.261 89 V HA -0.291 3.829 4.120 -0.000 0.000 0.246 89 V C 2.364 178.471 176.094 0.021 0.000 1.047 89 V CA 1.958 64.240 62.300 -0.030 0.000 1.015 89 V CB -0.539 31.266 31.823 -0.030 0.000 0.642 89 V HN 0.476 nan 8.190 nan 0.000 0.446 90 E N -0.786 119.417 120.200 0.006 0.000 2.058 90 E HA -0.288 4.061 4.350 -0.000 0.000 0.194 90 E C 2.300 178.941 176.600 0.068 0.000 0.997 90 E CA 1.751 58.191 56.400 0.066 0.000 0.801 90 E CB -0.447 29.341 29.700 0.146 0.000 0.746 90 E HN 0.689 nan 8.360 nan 0.000 0.450 91 C N 0.244 119.533 119.300 -0.019 0.000 2.436 91 C HA -0.164 4.296 4.460 -0.000 0.000 0.277 91 C C 2.417 177.318 174.990 -0.149 0.000 1.241 91 C CA 0.745 59.697 59.018 -0.110 0.000 1.721 91 C CB -1.119 26.399 27.740 -0.369 0.000 2.043 91 C HN 0.351 nan 8.230 nan 0.000 0.472 92 F N 0.993 120.916 119.950 -0.045 0.000 2.325 92 F HA -0.040 4.487 4.527 -0.000 0.000 0.299 92 F C 2.683 178.489 175.800 0.011 0.000 1.090 92 F CA 1.667 59.661 58.000 -0.010 0.000 1.392 92 F CB -0.518 38.473 39.000 -0.014 0.000 1.053 92 F HN 0.373 nan 8.300 nan 0.000 0.521 93 Q N 0.147 120.036 119.800 0.149 0.000 2.124 93 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 93 Q C 2.093 178.136 176.000 0.072 0.000 0.977 93 Q CA 1.451 57.315 55.803 0.102 0.000 0.850 93 Q CB -0.157 28.627 28.738 0.077 0.000 0.901 93 Q HN 0.403 nan 8.270 nan 0.000 0.429 94 K N 0.381 120.810 120.400 0.049 0.000 2.057 94 K HA -0.072 4.248 4.320 -0.000 0.000 0.206 94 K C 2.033 178.644 176.600 0.020 0.000 1.050 94 K CA 0.934 57.241 56.287 0.033 0.000 0.935 94 K CB -0.034 32.485 32.500 0.031 0.000 0.715 94 K HN 0.179 nan 8.250 nan 0.000 0.439 95 I N 0.964 121.525 120.570 -0.015 0.000 2.208 95 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 95 I C 2.110 178.257 176.117 0.050 0.000 1.097 95 I CA 1.116 62.405 61.300 -0.018 0.000 1.363 95 I CB -0.277 37.649 38.000 -0.124 0.000 1.051 95 I HN 0.078 nan 8.210 nan 0.000 0.413 96 S N 0.491 116.243 115.700 0.087 0.000 2.400 96 S HA -0.170 4.300 4.470 -0.000 0.000 0.232 96 S C 1.763 176.408 174.600 0.075 0.000 1.025 96 S CA 1.332 59.592 58.200 0.099 0.000 0.993 96 S CB -0.155 63.112 63.200 0.112 0.000 0.808 96 S HN 0.431 nan 8.310 nan 0.000 0.478 97 K N 0.725 121.162 120.400 0.062 0.000 2.404 97 K HA 0.106 4.426 4.320 -0.000 0.000 0.194 97 K C -0.093 176.535 176.600 0.046 0.000 1.023 97 K CA -0.017 56.302 56.287 0.052 0.000 1.094 97 K CB 0.194 32.721 32.500 0.046 0.000 0.841 97 K HN 0.109 nan 8.250 nan 0.000 0.523 98 D N 1.225 121.653 120.400 0.046 0.000 2.352 98 D HA -0.010 4.630 4.640 -0.000 0.000 0.245 98 D C 0.848 177.181 176.300 0.056 0.000 1.224 98 D CA -0.011 54.016 54.000 0.045 0.000 0.879 98 D CB 1.139 41.962 40.800 0.040 0.000 1.057 98 D HN 0.100 nan 8.370 nan 0.000 0.491 99 S N 2.195 117.929 115.700 0.056 0.000 2.522 99 S HA -0.139 4.331 4.470 -0.000 0.000 0.227 99 S C 1.299 175.951 174.600 0.087 0.000 0.986 99 S CA 0.396 58.633 58.200 0.061 0.000 0.929 99 S CB 0.223 63.454 63.200 0.053 0.000 0.769 99 S HN 0.436 nan 8.310 nan 0.000 0.529 100 D N 0.511 120.977 120.400 0.110 0.000 2.305 100 D HA 0.072 4.712 4.640 -0.000 0.000 0.206 100 D C 0.584 177.039 176.300 0.260 0.000 0.974 100 D CA 0.094 54.211 54.000 0.195 0.000 0.871 100 D CB 0.400 41.279 40.800 0.132 0.000 0.947 100 D HN 0.510 nan 8.370 nan 0.000 0.516 101 C N 0.697 120.084 119.300 0.145 0.000 2.452 101 C HA 0.483 4.943 4.460 -0.000 0.000 0.379 101 C C 1.274 176.316 174.990 0.086 0.000 1.275 101 C CA -0.424 58.674 59.018 0.134 0.000 2.056 101 C CB -0.134 27.657 27.740 0.085 0.000 2.506 101 C HN 0.304 nan 8.230 nan 0.000 0.560 102 R N 2.954 123.500 120.500 0.076 0.000 2.469 102 R HA 0.443 4.783 4.340 -0.000 0.000 0.250 102 R C 0.056 176.382 176.300 0.043 0.000 0.909 102 R CA 0.359 56.465 56.100 0.010 0.000 1.050 102 R CB 0.691 30.934 30.300 -0.095 0.000 1.256 102 R HN 0.784 nan 8.270 nan 0.000 0.550 103 A N 0.346 123.214 122.820 0.079 0.000 2.605 103 A HA 0.605 4.925 4.320 -0.000 0.000 0.294 103 A C -1.480 176.166 177.584 0.103 0.000 1.062 103 A CA -0.540 51.544 52.037 0.079 0.000 0.682 103 A CB 1.725 20.765 19.000 0.066 0.000 1.278 103 A HN -0.072 nan 8.150 nan 0.000 0.410 104 V N 0.762 120.739 119.914 0.104 0.000 2.709 104 V HA 0.653 4.773 4.120 -0.000 0.000 0.308 104 V C -0.580 175.576 176.094 0.104 0.000 1.062 104 V CA -0.653 61.727 62.300 0.132 0.000 0.901 104 V CB 1.815 33.753 31.823 0.191 0.000 1.003 104 V HN 0.810 nan 8.190 nan 0.000 0.425 105 V N 4.384 124.369 119.914 0.117 0.000 2.555 105 V HA 0.579 4.699 4.120 -0.000 0.000 0.302 105 V C -0.416 175.803 176.094 0.207 0.000 1.038 105 V CA -0.571 61.730 62.300 0.003 0.000 0.887 105 V CB 2.110 33.701 31.823 -0.387 0.000 0.991 105 V HN 0.622 nan 8.190 nan 0.000 0.434 106 V N 4.377 124.409 119.914 0.197 0.000 2.448 106 V HA 0.799 4.919 4.120 -0.000 0.000 0.295 106 V C 0.037 176.356 176.094 0.375 0.000 1.025 106 V CA -0.140 62.347 62.300 0.313 0.000 0.859 106 V CB 1.786 33.809 31.823 0.333 0.000 0.988 106 V HN 1.066 nan 8.190 nan 0.000 0.431 107 S N 3.173 119.121 115.700 0.414 0.000 2.720 107 S HA 0.926 5.396 4.470 -0.000 0.000 0.287 107 S C -0.365 174.390 174.600 0.258 0.000 1.168 107 S CA -0.309 58.177 58.200 0.476 0.000 0.832 107 S CB 2.013 65.479 63.200 0.443 0.000 1.166 107 S HN 1.105 nan 8.310 nan 0.000 0.493 108 G N -0.300 108.679 108.800 0.298 0.000 2.452 108 G HA2 0.717 4.677 3.960 -0.000 0.000 0.324 108 G HA3 0.717 4.677 3.960 -0.000 0.000 0.324 108 G C -0.260 174.745 174.900 0.175 0.000 1.214 108 G CA -0.554 44.584 45.100 0.064 0.000 0.947 108 G HN 1.132 nan 8.290 nan 0.000 0.478 109 A N 0.424 123.277 122.820 0.055 0.000 2.332 109 A HA 0.871 5.191 4.320 -0.000 0.000 0.258 109 A C 1.220 178.861 177.584 0.096 0.000 1.087 109 A CA 0.968 53.043 52.037 0.064 0.000 0.802 109 A CB 0.069 19.075 19.000 0.010 0.000 1.042 109 A HN 2.678 nan 8.150 nan 0.000 0.489 110 G N 0.819 109.678 108.800 0.098 0.000 2.542 110 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.235 110 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.235 110 G C 0.566 175.595 174.900 0.216 0.000 1.286 110 G CA 0.217 45.379 45.100 0.103 0.000 0.904 110 G HN 0.714 nan 8.290 nan 0.000 0.577 111 K N 0.261 120.741 120.400 0.134 0.000 2.296 111 K HA 0.110 4.430 4.320 -0.000 0.000 0.200 111 K C 1.381 177.988 176.600 0.012 0.000 1.048 111 K CA 1.865 58.230 56.287 0.131 0.000 0.966 111 K CB -0.174 32.358 32.500 0.052 0.000 0.754 111 K HN 0.827 nan 8.250 nan 0.000 0.466 112 M N -3.743 115.774 119.600 -0.139 0.000 2.578 112 M HA 0.244 4.724 4.480 -0.000 0.000 0.276 112 M C 0.094 176.170 176.300 -0.373 0.000 1.245 112 M CA -0.669 54.349 55.300 -0.470 0.000 0.871 112 M CB 1.032 33.463 32.600 -0.281 0.000 1.722 112 M HN -0.199 nan 8.290 nan 0.000 0.473 113 F N 1.651 121.255 119.950 -0.577 0.000 2.026 113 F HA 0.070 4.597 4.527 -0.000 0.000 0.296 113 F C 0.851 176.521 175.800 -0.217 0.000 1.133 113 F CA 2.597 60.431 58.000 -0.277 0.000 1.188 113 F CB 0.149 38.993 39.000 -0.259 0.000 0.968 113 F HN 0.821 nan 8.300 nan 0.000 0.476 114 T N -1.784 112.651 114.554 -0.198 0.000 3.047 114 T HA 0.280 4.630 4.350 -0.000 0.000 0.340 114 T C 0.317 174.912 174.700 -0.174 0.000 1.421 114 T CA -0.136 61.800 62.100 -0.272 0.000 1.090 114 T CB 1.044 69.677 68.868 -0.392 0.000 1.292 114 T HN 0.194 nan 8.240 nan 0.000 0.480 115 S N 2.078 117.688 115.700 -0.150 0.000 2.558 115 S HA 0.538 5.008 4.470 -0.000 0.000 0.217 115 S C 1.434 176.001 174.600 -0.054 0.000 0.975 115 S CA 0.725 58.875 58.200 -0.082 0.000 0.912 115 S CB -0.541 62.625 63.200 -0.056 0.000 0.776 115 S HN 1.950 nan 8.310 nan 0.000 0.526 116 G N 1.945 110.689 108.800 -0.094 0.000 2.482 116 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.214 116 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.214 116 G C -0.313 174.568 174.900 -0.031 0.000 1.271 116 G CA -0.543 44.531 45.100 -0.043 0.000 0.944 116 G HN 1.194 nan 8.290 nan 0.000 0.568 117 I N -0.802 119.817 120.570 0.082 0.000 2.692 117 I HA 0.466 4.636 4.170 -0.000 0.000 0.284 117 I C 0.393 176.562 176.117 0.087 0.000 1.159 117 I CA -0.247 61.141 61.300 0.147 0.000 1.423 117 I CB 0.886 39.039 38.000 0.255 0.000 1.380 117 I HN 0.506 nan 8.210 nan 0.000 0.580 118 D N 5.256 125.713 120.400 0.095 0.000 2.342 118 D HA -0.014 4.626 4.640 -0.000 0.000 0.260 118 D C 0.726 177.085 176.300 0.098 0.000 1.278 118 D CA -0.111 53.934 54.000 0.074 0.000 0.910 118 D CB 0.921 41.766 40.800 0.075 0.000 1.079 118 D HN 0.734 nan 8.370 nan 0.000 0.496 119 L N 5.164 126.432 121.223 0.075 0.000 2.079 119 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 119 L C 2.057 178.970 176.870 0.071 0.000 1.081 119 L CA 1.497 56.381 54.840 0.073 0.000 0.752 119 L CB -0.209 41.884 42.059 0.056 0.000 0.896 119 L HN 0.513 nan 8.230 nan 0.000 0.433 120 M N -1.765 117.873 119.600 0.064 0.000 2.388 120 M HA -0.051 4.429 4.480 -0.000 0.000 0.265 120 M C 1.620 177.966 176.300 0.076 0.000 1.088 120 M CA 0.817 56.153 55.300 0.061 0.000 1.134 120 M CB -1.035 31.594 32.600 0.048 0.000 1.384 120 M HN 0.157 nan 8.290 nan 0.000 0.447 121 D N 0.304 120.761 120.400 0.096 0.000 2.183 121 D HA -0.089 4.551 4.640 -0.000 0.000 0.203 121 D C 1.979 178.363 176.300 0.140 0.000 0.969 121 D CA 0.816 54.891 54.000 0.125 0.000 0.842 121 D CB -0.075 40.820 40.800 0.158 0.000 0.957 121 D HN 0.257 nan 8.370 nan 0.000 0.484 122 M N 0.200 119.882 119.600 0.136 0.000 2.132 122 M HA -0.138 4.342 4.480 -0.000 0.000 0.263 122 M C 1.989 178.343 176.300 0.091 0.000 1.065 122 M CA 1.383 56.758 55.300 0.125 0.000 1.122 122 M CB 0.061 32.730 32.600 0.115 0.000 1.365 122 M HN 0.018 nan 8.290 nan 0.000 0.411 123 A N -0.586 122.280 122.820 0.077 0.000 1.908 123 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 123 A C 2.201 179.822 177.584 0.061 0.000 1.181 123 A CA 2.299 54.372 52.037 0.060 0.000 0.627 123 A CB -1.153 17.877 19.000 0.050 0.000 0.818 123 A HN 0.608 nan 8.150 nan 0.000 0.445 124 S N -0.493 115.249 115.700 0.070 0.000 2.356 124 S HA -0.186 4.284 4.470 -0.000 0.000 0.223 124 S C 1.721 176.371 174.600 0.083 0.000 1.032 124 S CA 1.738 59.979 58.200 0.068 0.000 1.005 124 S CB -0.499 62.747 63.200 0.077 0.000 0.867 124 S HN 0.573 nan 8.310 nan 0.000 0.449 125 D N 0.790 121.258 120.400 0.112 0.000 2.117 125 D HA -0.017 4.623 4.640 -0.000 0.000 0.198 125 D C 1.781 178.177 176.300 0.160 0.000 0.982 125 D CA 1.017 55.102 54.000 0.143 0.000 0.828 125 D CB -0.116 40.752 40.800 0.113 0.000 0.967 125 D HN 0.384 nan 8.370 nan 0.000 0.464 126 I N -0.178 120.452 120.570 0.101 0.000 3.339 126 I HA 0.036 4.206 4.170 -0.000 0.000 0.285 126 I C 2.080 178.240 176.117 0.071 0.000 1.201 126 I CA 0.443 61.799 61.300 0.093 0.000 1.434 126 I CB -0.489 37.538 38.000 0.046 0.000 1.152 126 I HN -0.003 nan 8.210 nan 0.000 0.443 127 L N -0.029 121.224 121.223 0.050 0.000 2.529 127 L HA 0.089 4.428 4.340 -0.000 0.000 0.223 127 L C 0.478 177.355 176.870 0.012 0.000 1.113 127 L CA 0.436 55.294 54.840 0.030 0.000 0.861 127 L CB -0.076 42.001 42.059 0.029 0.000 1.012 127 L HN 0.199 nan 8.230 nan 0.000 0.461 128 Q N 1.203 121.005 119.800 0.003 0.000 2.773 128 Q HA 0.258 4.598 4.340 -0.000 0.000 0.373 128 Q C -2.311 173.628 176.000 -0.102 0.000 0.940 128 Q CA -1.526 54.257 55.803 -0.034 0.000 1.015 128 Q CB 1.073 29.798 28.738 -0.021 0.000 1.349 128 Q HN 0.087 nan 8.270 nan 0.000 0.413 129 P HA 0.304 nan 4.420 nan 0.000 0.282 129 P C -2.477 174.605 177.300 -0.363 0.000 1.249 129 P CA -1.363 61.506 63.100 -0.385 0.000 0.806 129 P CB 0.743 32.334 31.700 -0.183 0.000 0.984 130 P HA 0.430 nan 4.420 nan 0.000 0.274 130 P C -0.190 176.998 177.300 -0.186 0.000 1.246 130 P CA 0.175 63.097 63.100 -0.296 0.000 0.795 130 P CB 0.429 31.951 31.700 -0.296 0.000 1.006 131 G N 1.232 109.976 108.800 -0.094 0.000 2.957 131 G HA2 0.084 4.043 3.960 -0.000 0.000 0.636 131 G HA3 0.084 4.043 3.960 -0.000 0.000 0.636 131 G C -0.136 174.744 174.900 -0.034 0.000 1.401 131 G CA -0.122 44.954 45.100 -0.040 0.000 0.941 131 G HN 0.650 nan 8.290 nan 0.000 0.610 132 D N 0.414 120.795 120.400 -0.031 0.000 2.340 132 D HA 0.231 4.871 4.640 -0.000 0.000 0.220 132 D C 0.435 176.724 176.300 -0.019 0.000 1.039 132 D CA 1.007 54.990 54.000 -0.028 0.000 0.866 132 D CB 0.336 41.117 40.800 -0.031 0.000 0.913 132 D HN 0.735 nan 8.370 nan 0.000 0.523 133 D N -2.218 118.176 120.400 -0.011 0.000 2.615 133 D HA 0.055 4.695 4.640 -0.000 0.000 0.267 133 D C 0.811 177.121 176.300 0.016 0.000 1.236 133 D CA -0.883 53.116 54.000 -0.001 0.000 0.839 133 D CB 1.149 41.945 40.800 -0.007 0.000 1.380 133 D HN -0.227 nan 8.370 nan 0.000 0.433 134 V N 0.631 120.558 119.914 0.023 0.000 2.392 134 V HA -0.161 3.959 4.120 -0.000 0.000 0.249 134 V C 2.565 178.699 176.094 0.066 0.000 1.059 134 V CA 2.691 65.015 62.300 0.039 0.000 1.051 134 V CB -1.124 30.719 31.823 0.032 0.000 0.658 134 V HN 0.783 nan 8.190 nan 0.000 0.455 135 A N -0.075 122.785 122.820 0.066 0.000 1.933 135 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 135 A C 2.372 180.050 177.584 0.157 0.000 1.175 135 A CA 1.853 53.956 52.037 0.110 0.000 0.628 135 A CB -0.454 18.593 19.000 0.080 0.000 0.814 135 A HN 0.527 nan 8.150 nan 0.000 0.444 136 R N -0.730 119.822 120.500 0.086 0.000 2.115 136 R HA 0.103 4.443 4.340 -0.000 0.000 0.226 136 R C 1.892 178.290 176.300 0.164 0.000 1.100 136 R CA 1.176 57.331 56.100 0.091 0.000 0.980 136 R CB -0.354 29.941 30.300 -0.008 0.000 0.875 136 R HN 0.568 nan 8.270 nan 0.000 0.445 137 I N 0.505 121.149 120.570 0.123 0.000 2.252 137 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 137 I C 2.535 178.780 176.117 0.212 0.000 1.102 137 I CA 1.192 62.579 61.300 0.144 0.000 1.385 137 I CB -0.360 37.688 38.000 0.080 0.000 1.064 137 I HN 0.173 nan 8.210 nan 0.000 0.414 138 A N 0.479 123.401 122.820 0.170 0.000 1.933 138 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 138 A C 2.277 179.954 177.584 0.155 0.000 1.175 138 A CA 1.149 53.266 52.037 0.133 0.000 0.628 138 A CB -1.056 18.009 19.000 0.109 0.000 0.814 138 A HN 0.658 nan 8.150 nan 0.000 0.444 139 W N -0.451 120.869 121.300 0.033 0.000 2.335 139 W HA -0.279 4.380 4.660 -0.000 0.000 0.311 139 W C 2.194 178.727 176.519 0.024 0.000 1.213 139 W CA 2.109 59.467 57.345 0.021 0.000 1.274 139 W CB -0.614 28.865 29.460 0.031 0.000 1.148 139 W HN 0.594 nan 8.180 nan 0.000 0.498 140 Y N 0.819 121.232 120.300 0.188 0.000 2.145 140 Y HA -0.249 4.301 4.550 -0.000 0.000 0.286 140 Y C 2.456 178.332 175.900 -0.039 0.000 1.145 140 Y CA 2.377 60.517 58.100 0.066 0.000 1.148 140 Y CB -0.948 37.542 38.460 0.050 0.000 0.981 140 Y HN -0.187 nan 8.280 nan 0.000 0.507 141 L N 0.194 121.337 121.223 -0.133 0.000 2.083 141 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 141 L C 2.827 179.504 176.870 -0.322 0.000 1.083 141 L CA 1.564 56.221 54.840 -0.306 0.000 0.752 141 L CB -0.582 41.440 42.059 -0.063 0.000 0.899 141 L HN 0.198 nan 8.230 nan 0.000 0.433 142 R N 0.424 120.779 120.500 -0.242 0.000 2.091 142 R HA -0.241 4.099 4.340 -0.000 0.000 0.238 142 R C 1.925 178.044 176.300 -0.302 0.000 1.136 142 R CA 2.255 58.197 56.100 -0.264 0.000 0.959 142 R CB -0.205 29.915 30.300 -0.299 0.000 0.856 142 R HN 0.368 nan 8.270 nan 0.000 0.437 143 D N -0.137 120.066 120.400 -0.328 0.000 2.117 143 D HA -0.186 4.454 4.640 -0.000 0.000 0.198 143 D C 1.958 178.038 176.300 -0.368 0.000 0.982 143 D CA 0.877 54.700 54.000 -0.296 0.000 0.828 143 D CB -0.004 40.662 40.800 -0.224 0.000 0.967 143 D HN 0.178 nan 8.370 nan 0.000 0.464 144 L N 0.377 121.266 121.223 -0.557 0.000 2.012 144 L HA -0.084 4.256 4.340 -0.000 0.000 0.210 144 L C 2.108 178.565 176.870 -0.689 0.000 1.073 144 L CA 1.602 56.007 54.840 -0.724 0.000 0.748 144 L CB -0.521 40.984 42.059 -0.924 0.000 0.891 144 L HN 0.215 nan 8.230 nan 0.000 0.431 145 I N -1.133 119.146 120.570 -0.485 0.000 2.226 145 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 145 I C 2.403 178.386 176.117 -0.223 0.000 1.100 145 I CA 1.414 62.513 61.300 -0.336 0.000 1.374 145 I CB -0.505 37.358 38.000 -0.227 0.000 1.057 145 I HN 0.203 nan 8.210 nan 0.000 0.413 146 S N 0.378 115.953 115.700 -0.209 0.000 2.368 146 S HA -0.161 4.309 4.470 -0.000 0.000 0.225 146 S C 2.075 176.619 174.600 -0.094 0.000 1.030 146 S CA 1.252 59.371 58.200 -0.135 0.000 0.999 146 S CB -0.278 62.835 63.200 -0.145 0.000 0.844 146 S HN 0.374 nan 8.310 nan 0.000 0.459 147 R N -0.247 120.179 120.500 -0.122 0.000 2.075 147 R HA -0.034 4.306 4.340 -0.000 0.000 0.232 147 R C 1.941 178.316 176.300 0.124 0.000 1.126 147 R CA 1.242 57.337 56.100 -0.009 0.000 0.963 147 R CB -0.345 29.953 30.300 -0.003 0.000 0.858 147 R HN 0.393 nan 8.270 nan 0.000 0.435 148 Y N 1.346 121.519 120.300 -0.212 0.000 2.373 148 Y HA -0.083 4.467 4.550 -0.000 0.000 0.293 148 Y C 2.179 178.000 175.900 -0.132 0.000 1.129 148 Y CA 0.574 58.513 58.100 -0.268 0.000 1.226 148 Y CB -0.490 37.510 38.460 -0.767 0.000 1.000 148 Y HN 0.136 nan 8.280 nan 0.000 0.549 149 Q N 0.063 119.892 119.800 0.048 0.000 2.167 149 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 149 Q C 2.200 178.218 176.000 0.030 0.000 0.970 149 Q CA 1.362 57.201 55.803 0.061 0.000 0.855 149 Q CB -0.126 28.628 28.738 0.027 0.000 0.911 149 Q HN 0.364 nan 8.270 nan 0.000 0.438 150 K N 0.198 120.603 120.400 0.007 0.000 2.209 150 K HA -0.124 4.196 4.320 -0.000 0.000 0.204 150 K C 1.777 178.337 176.600 -0.066 0.000 1.048 150 K CA 1.386 57.666 56.287 -0.011 0.000 0.940 150 K CB 0.094 32.593 32.500 -0.001 0.000 0.729 150 K HN 0.102 nan 8.250 nan 0.000 0.451 151 T N 0.477 114.943 114.554 -0.147 0.000 2.685 151 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 151 T C 1.114 175.561 174.700 -0.421 0.000 1.034 151 T CA 1.632 63.504 62.100 -0.380 0.000 1.149 151 T CB -0.213 68.342 68.868 -0.521 0.000 0.860 151 T HN 0.201 nan 8.240 nan 0.000 0.449 152 F N 0.480 120.448 119.950 0.030 0.000 2.678 152 F HA 0.243 4.770 4.527 -0.000 0.000 0.291 152 F C 2.583 178.334 175.800 -0.082 0.000 1.123 152 F CA -0.071 57.903 58.000 -0.043 0.000 1.395 152 F CB -1.176 37.844 39.000 0.033 0.000 1.121 152 F HN -0.001 nan 8.300 nan 0.000 0.592 153 T N 0.784 115.390 114.554 0.086 0.000 2.833 153 T HA -0.127 4.223 4.350 -0.000 0.000 0.269 153 T C 2.343 177.033 174.700 -0.017 0.000 1.054 153 T CA 1.639 63.757 62.100 0.029 0.000 1.135 153 T CB -0.532 68.350 68.868 0.024 0.000 0.869 153 T HN 0.250 nan 8.240 nan 0.000 0.466 154 V N 0.143 120.034 119.914 -0.039 0.000 2.720 154 V HA -0.085 4.035 4.120 -0.000 0.000 0.256 154 V C 2.124 178.136 176.094 -0.137 0.000 1.082 154 V CA 1.274 63.552 62.300 -0.036 0.000 1.101 154 V CB -1.125 30.709 31.823 0.018 0.000 0.693 154 V HN 0.488 nan 8.190 nan 0.000 0.479 155 I N 0.806 121.179 120.570 -0.327 0.000 2.202 155 I HA -0.191 3.979 4.170 -0.000 0.000 0.242 155 I C 2.771 178.776 176.117 -0.186 0.000 1.091 155 I CA 2.231 63.217 61.300 -0.524 0.000 1.368 155 I CB -0.431 37.227 38.000 -0.570 0.000 1.058 155 I HN 0.416 nan 8.210 nan 0.000 0.410 156 E N 1.470 121.607 120.200 -0.104 0.000 2.106 156 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 156 E C 1.873 178.460 176.600 -0.021 0.000 0.984 156 E CA 0.999 57.369 56.400 -0.051 0.000 0.806 156 E CB 0.215 29.894 29.700 -0.036 0.000 0.750 156 E HN 0.278 nan 8.360 nan 0.000 0.458 157 K N 0.363 120.758 120.400 -0.007 0.000 2.432 157 K HA -0.009 4.311 4.320 -0.000 0.000 0.196 157 K C 0.682 177.314 176.600 0.052 0.000 1.038 157 K CA 0.200 56.502 56.287 0.025 0.000 0.986 157 K CB -0.552 31.967 32.500 0.033 0.000 0.782 157 K HN 0.166 nan 8.250 nan 0.000 0.485 158 C N 4.225 123.562 119.300 0.062 0.000 2.576 158 C HA 0.192 4.652 4.460 -0.000 0.000 0.401 158 C C -1.108 173.934 174.990 0.085 0.000 1.314 158 C CA -1.778 57.311 59.018 0.119 0.000 1.855 158 C CB 0.417 28.292 27.740 0.224 0.000 2.537 158 C HN 0.217 nan 8.230 nan 0.000 0.578 159 P HA -0.006 nan 4.420 nan 0.000 0.229 159 P C -0.097 177.237 177.300 0.057 0.000 1.160 159 P CA 1.054 64.192 63.100 0.063 0.000 0.777 159 P CB 0.006 31.756 31.700 0.085 0.000 0.814 160 K N 0.983 121.430 120.400 0.078 0.000 2.298 160 K HA 0.261 4.581 4.320 -0.000 0.000 0.280 160 K C -2.391 174.249 176.600 0.066 0.000 1.032 160 K CA -2.109 54.220 56.287 0.069 0.000 0.958 160 K CB -0.893 31.662 32.500 0.091 0.000 0.978 160 K HN -0.020 nan 8.250 nan 0.000 0.472 161 P HA -0.021 nan 4.420 nan 0.000 0.265 161 P C -0.994 176.332 177.300 0.043 0.000 1.193 161 P CA -0.079 63.033 63.100 0.020 0.000 0.765 161 P CB 0.588 32.287 31.700 -0.003 0.000 0.823 162 V N 5.647 125.580 119.914 0.032 0.000 2.444 162 V HA 0.370 4.490 4.120 -0.000 0.000 0.294 162 V C 0.171 176.257 176.094 -0.014 0.000 1.022 162 V CA -0.404 61.934 62.300 0.063 0.000 0.850 162 V CB 1.473 33.358 31.823 0.103 0.000 0.992 162 V HN 0.365 nan 8.190 nan 0.000 0.426 163 I N 4.241 124.785 120.570 -0.043 0.000 2.339 163 I HA 0.662 4.832 4.170 -0.000 0.000 0.290 163 I C 0.564 176.620 176.117 -0.101 0.000 0.994 163 I CA -0.306 60.905 61.300 -0.149 0.000 1.191 163 I CB 1.667 39.512 38.000 -0.260 0.000 1.343 163 I HN 0.678 nan 8.210 nan 0.000 0.458 164 A N 5.446 128.206 122.820 -0.101 0.000 2.301 164 A HA 0.827 5.147 4.320 -0.000 0.000 0.298 164 A C -0.044 177.485 177.584 -0.091 0.000 1.185 164 A CA -0.437 51.569 52.037 -0.052 0.000 0.830 164 A CB 0.714 19.661 19.000 -0.089 0.000 1.112 164 A HN 0.795 nan 8.150 nan 0.000 0.508 165 A N 3.384 126.180 122.820 -0.040 0.000 2.360 165 A HA 0.626 4.946 4.320 -0.000 0.000 0.309 165 A C -0.650 176.932 177.584 -0.002 0.000 1.311 165 A CA -0.300 51.735 52.037 -0.004 0.000 0.805 165 A CB -0.134 18.839 19.000 -0.044 0.000 1.144 165 A HN 0.670 nan 8.150 nan 0.000 0.486 166 I N 4.683 125.190 120.570 -0.104 0.000 2.359 166 I HA 0.381 4.551 4.170 -0.000 0.000 0.294 166 I C 0.331 176.461 176.117 0.021 0.000 0.987 166 I CA -0.227 60.923 61.300 -0.250 0.000 1.225 166 I CB 1.119 38.852 38.000 -0.445 0.000 1.366 166 I HN 0.743 nan 8.210 nan 0.000 0.466 167 H N 4.588 123.632 119.070 -0.043 0.000 2.747 167 H HA 0.785 5.341 4.556 -0.000 0.000 0.371 167 H C 0.243 175.518 175.328 -0.088 0.000 1.161 167 H CA -0.566 55.462 56.048 -0.033 0.000 1.167 167 H CB 1.050 30.827 29.762 0.026 0.000 1.732 167 H HN 0.817 nan 8.280 nan 0.000 0.544 168 G N 0.818 109.471 108.800 -0.244 0.000 2.601 168 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.261 168 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.261 168 G C 0.332 174.840 174.900 -0.653 0.000 1.289 168 G CA -0.012 44.881 45.100 -0.345 0.000 0.920 168 G HN 1.118 nan 8.290 nan 0.000 0.571 169 G N -1.613 106.681 108.800 -0.843 0.000 2.483 169 G HA2 0.516 4.476 3.960 -0.000 0.000 0.248 169 G HA3 0.516 4.476 3.960 -0.000 0.000 0.248 169 G C 0.158 174.558 174.900 -0.833 0.000 1.248 169 G CA 0.868 45.000 45.100 -1.614 0.000 0.838 169 G HN 1.836 nan 8.290 nan 0.000 0.566 170 C N 4.360 123.169 119.300 -0.817 0.000 2.814 170 C HA 0.617 5.076 4.460 -0.000 0.000 0.269 170 C C -0.201 174.695 174.990 -0.156 0.000 1.090 170 C CA -1.013 57.828 59.018 -0.296 0.000 1.492 170 C CB -1.788 25.750 27.740 -0.337 0.000 1.825 170 C HN 0.534 nan 8.230 nan 0.000 0.442 171 I N 5.469 125.988 120.570 -0.084 0.000 2.412 171 I HA 0.590 4.760 4.170 -0.000 0.000 0.296 171 I C 1.302 177.445 176.117 0.043 0.000 0.987 171 I CA 0.891 62.198 61.300 0.011 0.000 1.180 171 I CB 1.704 39.722 38.000 0.031 0.000 1.340 171 I HN 0.875 nan 8.210 nan 0.000 0.455 172 G N 4.417 113.262 108.800 0.075 0.000 2.698 172 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.337 172 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.337 172 G C 1.134 176.094 174.900 0.101 0.000 1.196 172 G CA 0.630 45.785 45.100 0.092 0.000 0.965 172 G HN 0.961 nan 8.290 nan 0.000 0.550 173 G N 0.806 109.692 108.800 0.145 0.000 2.485 173 G HA2 0.125 4.085 3.960 -0.000 0.000 0.221 173 G HA3 0.125 4.085 3.960 -0.000 0.000 0.221 173 G C 1.874 176.789 174.900 0.025 0.000 1.115 173 G CA 2.082 47.308 45.100 0.210 0.000 0.751 173 G HN 1.745 nan 8.290 nan 0.000 0.567 174 G N 0.345 109.152 108.800 0.012 0.000 2.440 174 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.218 174 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.218 174 G C 1.722 176.645 174.900 0.038 0.000 1.154 174 G CA 1.198 46.337 45.100 0.065 0.000 0.767 174 G HN 0.345 nan 8.290 nan 0.000 0.552 175 V N 1.385 121.316 119.914 0.028 0.000 2.548 175 V HA -0.107 4.013 4.120 -0.000 0.000 0.249 175 V C 2.437 178.472 176.094 -0.098 0.000 1.055 175 V CA 2.122 64.427 62.300 0.007 0.000 1.065 175 V CB -0.474 31.378 31.823 0.048 0.000 0.681 175 V HN 0.348 nan 8.190 nan 0.000 0.462 176 D N 0.247 120.562 120.400 -0.142 0.000 2.144 176 D HA -0.180 4.459 4.640 -0.000 0.000 0.199 176 D C 2.014 177.923 176.300 -0.651 0.000 0.984 176 D CA 1.107 54.966 54.000 -0.234 0.000 0.834 176 D CB -0.148 40.643 40.800 -0.014 0.000 0.955 176 D HN 0.367 nan 8.370 nan 0.000 0.465 177 L N 0.847 121.474 121.223 -0.993 0.000 1.988 177 L HA -0.087 4.253 4.340 -0.000 0.000 0.207 177 L C 2.216 178.891 176.870 -0.324 0.000 1.071 177 L CA 1.223 55.475 54.840 -0.979 0.000 0.744 177 L CB -0.258 41.486 42.059 -0.525 0.000 0.893 177 L HN 0.117 nan 8.230 nan 0.000 0.433 178 I N -2.431 118.046 120.570 -0.156 0.000 2.493 178 I HA -0.158 4.012 4.170 -0.000 0.000 0.254 178 I C 2.383 178.425 176.117 -0.126 0.000 1.160 178 I CA 1.356 62.596 61.300 -0.100 0.000 1.445 178 I CB -0.603 37.335 38.000 -0.104 0.000 1.086 178 I HN 0.312 nan 8.210 nan 0.000 0.433 179 S N 1.352 116.968 115.700 -0.140 0.000 2.555 179 S HA 0.209 4.679 4.470 -0.000 0.000 0.230 179 S C 1.877 176.418 174.600 -0.098 0.000 0.978 179 S CA 0.420 58.549 58.200 -0.118 0.000 0.934 179 S CB -0.188 62.949 63.200 -0.104 0.000 0.766 179 S HN 0.587 nan 8.310 nan 0.000 0.533 180 A N -0.078 122.678 122.820 -0.106 0.000 2.220 180 A HA 0.403 4.723 4.320 -0.000 0.000 0.211 180 A C 1.084 178.615 177.584 -0.087 0.000 1.176 180 A CA -0.161 51.832 52.037 -0.074 0.000 0.834 180 A CB -0.587 18.395 19.000 -0.030 0.000 0.868 180 A HN 0.597 nan 8.150 nan 0.000 0.488 181 C N 0.306 119.551 119.300 -0.092 0.000 2.563 181 C HA 0.240 4.700 4.460 -0.000 0.000 0.358 181 C C 1.319 176.264 174.990 -0.074 0.000 1.336 181 C CA -0.407 58.564 59.018 -0.078 0.000 2.454 181 C CB 0.404 28.108 27.740 -0.060 0.000 2.448 181 C HN 0.596 nan 8.230 nan 0.000 0.670 182 D N 0.064 120.425 120.400 -0.066 0.000 2.201 182 D HA 0.164 4.804 4.640 -0.000 0.000 0.209 182 D C 0.151 176.404 176.300 -0.078 0.000 0.961 182 D CA 1.338 55.298 54.000 -0.065 0.000 0.861 182 D CB 0.273 41.043 40.800 -0.051 0.000 0.997 182 D HN 0.465 nan 8.370 nan 0.000 0.486 183 I N 0.591 121.098 120.570 -0.105 0.000 2.545 183 I HA 0.316 4.486 4.170 -0.000 0.000 0.292 183 I C -0.429 175.590 176.117 -0.163 0.000 1.040 183 I CA -0.648 60.570 61.300 -0.136 0.000 1.068 183 I CB 2.457 40.337 38.000 -0.200 0.000 1.251 183 I HN -0.409 nan 8.210 nan 0.000 0.424 184 R N 4.978 125.423 120.500 -0.092 0.000 2.480 184 R HA 0.589 4.929 4.340 -0.000 0.000 0.306 184 R C -1.630 174.779 176.300 0.183 0.000 0.958 184 R CA -0.736 55.340 56.100 -0.041 0.000 0.861 184 R CB 1.971 32.220 30.300 -0.084 0.000 1.171 184 R HN 0.350 nan 8.270 nan 0.000 0.445 185 Y N 1.064 121.374 120.300 0.017 0.000 2.524 185 Y HA 0.590 5.140 4.550 -0.000 0.000 0.344 185 Y C 0.371 176.350 175.900 0.131 0.000 1.012 185 Y CA -1.877 56.298 58.100 0.126 0.000 1.068 185 Y CB 1.827 40.420 38.460 0.221 0.000 1.249 185 Y HN 0.734 nan 8.280 nan 0.000 0.468 186 C N -0.873 118.624 119.300 0.328 0.000 3.323 186 C HA 0.878 5.338 4.460 -0.000 0.000 0.324 186 C C 0.072 175.211 174.990 0.248 0.000 1.428 186 C CA -0.690 58.477 59.018 0.248 0.000 1.368 186 C CB 1.252 29.158 27.740 0.276 0.000 1.731 186 C HN 0.978 nan 8.230 nan 0.000 0.455 187 T N -1.127 113.536 114.554 0.182 0.000 2.881 187 T HA 0.373 4.723 4.350 -0.000 0.000 0.278 187 T C 0.676 175.438 174.700 0.104 0.000 0.982 187 T CA 0.244 62.442 62.100 0.164 0.000 0.989 187 T CB 1.173 70.135 68.868 0.157 0.000 1.058 187 T HN 0.946 nan 8.240 nan 0.000 0.529 188 Q N 0.551 120.402 119.800 0.085 0.000 2.226 188 Q HA -0.110 4.230 4.340 -0.000 0.000 0.204 188 Q C 1.518 177.556 176.000 0.063 0.000 0.975 188 Q CA 2.034 57.872 55.803 0.057 0.000 0.866 188 Q CB -0.458 28.305 28.738 0.042 0.000 0.915 188 Q HN 0.881 nan 8.270 nan 0.000 0.440 189 D N -1.201 119.241 120.400 0.070 0.000 2.339 189 D HA 0.116 4.756 4.640 -0.000 0.000 0.217 189 D C 0.032 176.372 176.300 0.066 0.000 1.050 189 D CA 0.370 54.416 54.000 0.075 0.000 0.856 189 D CB -0.339 40.509 40.800 0.080 0.000 0.922 189 D HN 0.226 nan 8.370 nan 0.000 0.518 190 A N 0.191 123.015 122.820 0.006 0.000 2.366 190 A HA 0.550 4.870 4.320 -0.000 0.000 0.249 190 A C -0.282 177.212 177.584 -0.149 0.000 1.084 190 A CA -0.476 51.454 52.037 -0.178 0.000 0.794 190 A CB 0.052 18.917 19.000 -0.224 0.000 1.034 190 A HN 0.385 nan 8.150 nan 0.000 0.491 191 F N -1.695 117.933 119.950 -0.537 0.000 2.654 191 F HA 0.799 5.326 4.527 -0.000 0.000 0.308 191 F C -1.686 173.644 175.800 -0.784 0.000 1.108 191 F CA -1.713 56.017 58.000 -0.450 0.000 0.957 191 F CB 1.053 39.949 39.000 -0.175 0.000 1.309 191 F HN 0.342 nan 8.300 nan 0.000 0.446 192 F N 1.450 121.505 119.950 0.175 0.000 2.532 192 F HA 0.669 5.196 4.527 -0.000 0.000 0.321 192 F C -0.440 175.452 175.800 0.154 0.000 1.089 192 F CA -0.644 57.389 58.000 0.056 0.000 0.926 192 F CB 2.325 41.322 39.000 -0.006 0.000 1.168 192 F HN 0.708 nan 8.300 nan 0.000 0.459 193 Q N 1.798 121.747 119.800 0.249 0.000 2.263 193 Q HA 0.452 4.792 4.340 -0.000 0.000 0.262 193 Q C -1.807 174.271 176.000 0.131 0.000 0.984 193 Q CA -0.508 55.412 55.803 0.196 0.000 0.813 193 Q CB 2.382 31.260 28.738 0.233 0.000 1.299 193 Q HN 0.575 nan 8.270 nan 0.000 0.428 194 V N 4.907 124.878 119.914 0.095 0.000 2.153 194 V HA 0.057 4.177 4.120 -0.000 0.000 0.250 194 V C 0.946 177.083 176.094 0.072 0.000 1.334 194 V CA 0.066 62.406 62.300 0.067 0.000 1.249 194 V CB 0.267 32.108 31.823 0.029 0.000 1.371 194 V HN 0.649 nan 8.190 nan 0.000 0.498 195 K N 2.280 122.730 120.400 0.084 0.000 2.432 195 K HA -0.044 4.276 4.320 -0.000 0.000 0.196 195 K C 1.607 178.254 176.600 0.077 0.000 1.038 195 K CA 0.933 57.269 56.287 0.082 0.000 0.986 195 K CB 0.131 32.684 32.500 0.088 0.000 0.782 195 K HN 0.563 nan 8.250 nan 0.000 0.485 196 E N -0.262 119.986 120.200 0.080 0.000 2.085 196 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 196 E C 1.751 178.394 176.600 0.072 0.000 0.994 196 E CA 1.625 58.072 56.400 0.079 0.000 0.801 196 E CB -0.339 29.410 29.700 0.082 0.000 0.743 196 E HN 0.306 nan 8.360 nan 0.000 0.453 197 V N -0.572 119.388 119.914 0.078 0.000 2.568 197 V HA -0.218 3.901 4.120 -0.000 0.000 0.253 197 V C 1.240 177.371 176.094 0.062 0.000 1.072 197 V CA 1.988 64.334 62.300 0.077 0.000 1.084 197 V CB -0.409 31.474 31.823 0.100 0.000 0.676 197 V HN 0.022 nan 8.190 nan 0.000 0.469 198 D N 0.476 120.912 120.400 0.061 0.000 2.348 198 D HA 0.001 4.641 4.640 -0.000 0.000 0.216 198 D C 1.800 178.128 176.300 0.047 0.000 0.970 198 D CA 1.131 55.161 54.000 0.050 0.000 0.889 198 D CB 0.249 41.079 40.800 0.050 0.000 0.912 198 D HN 0.523 nan 8.370 nan 0.000 0.524 199 V N -1.016 118.928 119.914 0.051 0.000 3.621 199 V HA 0.283 4.403 4.120 -0.000 0.000 0.285 199 V C 1.636 177.756 176.094 0.043 0.000 1.346 199 V CA 0.654 62.983 62.300 0.049 0.000 1.104 199 V CB 0.383 32.241 31.823 0.058 0.000 0.913 199 V HN 0.298 nan 8.190 nan 0.000 0.432 200 G N 1.210 110.035 108.800 0.042 0.000 2.159 200 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.227 200 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.227 200 G C -0.162 174.758 174.900 0.035 0.000 0.986 200 G CA 0.140 45.260 45.100 0.035 0.000 0.651 200 G HN 0.694 nan 8.290 nan 0.000 0.523 201 L N -2.795 118.454 121.223 0.043 0.000 2.393 201 L HA 1.016 5.355 4.340 -0.000 0.000 0.260 201 L C 0.183 177.084 176.870 0.052 0.000 1.002 201 L CA -0.915 53.949 54.840 0.040 0.000 0.818 201 L CB 1.512 43.592 42.059 0.035 0.000 1.369 201 L HN 0.878 nan 8.230 nan 0.000 0.412 202 A N 1.724 124.573 122.820 0.048 0.000 2.450 202 A HA 0.714 5.034 4.320 -0.000 0.000 0.255 202 A C 0.780 178.397 177.584 0.054 0.000 1.096 202 A CA 0.093 52.166 52.037 0.059 0.000 0.778 202 A CB 0.001 19.034 19.000 0.055 0.000 1.031 202 A HN 1.379 nan 8.150 nan 0.000 0.494 203 A N 2.675 125.533 122.820 0.064 0.000 2.584 203 A HA 0.311 4.630 4.320 -0.000 0.000 0.239 203 A C 0.553 178.174 177.584 0.061 0.000 1.043 203 A CA 0.726 52.805 52.037 0.071 0.000 0.756 203 A CB -0.055 18.989 19.000 0.073 0.000 0.963 203 A HN 0.957 nan 8.150 nan 0.000 0.511 204 D N 0.345 120.785 120.400 0.067 0.000 2.520 204 D HA 0.068 4.708 4.640 -0.000 0.000 0.223 204 D C 0.451 176.795 176.300 0.074 0.000 1.186 204 D CA 0.600 54.626 54.000 0.044 0.000 0.821 204 D CB -0.601 40.200 40.800 0.002 0.000 1.072 204 D HN 0.530 nan 8.370 nan 0.000 0.518 205 V N -3.225 116.780 119.914 0.153 0.000 3.271 205 V HA 0.816 4.936 4.120 -0.000 0.000 0.327 205 V C 1.223 177.503 176.094 0.310 0.000 1.389 205 V CA 0.335 62.789 62.300 0.256 0.000 1.156 205 V CB 0.111 32.170 31.823 0.393 0.000 1.103 205 V HN 0.339 nan 8.190 nan 0.000 0.453 206 G N -0.090 108.812 108.800 0.170 0.000 3.006 206 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.195 206 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.195 206 G C 0.792 175.722 174.900 0.050 0.000 1.034 206 G CA 0.315 45.486 45.100 0.119 0.000 0.807 206 G HN 0.292 nan 8.290 nan 0.000 0.469 207 T N 2.118 116.699 114.554 0.045 0.000 2.665 207 T HA -0.087 4.263 4.350 -0.000 0.000 0.268 207 T C 2.412 177.108 174.700 -0.008 0.000 1.035 207 T CA 1.656 63.759 62.100 0.004 0.000 1.151 207 T CB -0.286 68.590 68.868 0.013 0.000 0.862 207 T HN 0.296 nan 8.240 nan 0.000 0.438 208 L N 0.342 121.569 121.223 0.006 0.000 2.201 208 L HA -0.082 4.258 4.340 -0.000 0.000 0.212 208 L C 2.647 179.507 176.870 -0.017 0.000 1.105 208 L CA 1.078 55.914 54.840 -0.008 0.000 0.775 208 L CB -0.491 41.574 42.059 0.010 0.000 0.913 208 L HN 0.240 nan 8.230 nan 0.000 0.440 209 Q N -0.528 119.266 119.800 -0.010 0.000 2.212 209 Q HA -0.006 4.334 4.340 -0.000 0.000 0.199 209 Q C 2.097 178.076 176.000 -0.034 0.000 0.950 209 Q CA 0.972 56.763 55.803 -0.022 0.000 0.863 209 Q CB 0.173 28.903 28.738 -0.013 0.000 0.944 209 Q HN 0.360 nan 8.270 nan 0.000 0.465 210 R N -1.093 119.387 120.500 -0.032 0.000 2.191 210 R HA 0.168 4.508 4.340 -0.000 0.000 0.196 210 R C 1.794 178.057 176.300 -0.060 0.000 0.991 210 R CA 0.017 56.089 56.100 -0.046 0.000 1.075 210 R CB -0.195 30.080 30.300 -0.043 0.000 1.040 210 R HN 0.121 nan 8.270 nan 0.000 0.526 211 L N 2.865 124.051 121.223 -0.062 0.000 2.012 211 L HA -0.071 4.269 4.340 -0.000 0.000 0.210 211 L C -1.124 175.698 176.870 -0.081 0.000 1.073 211 L CA 2.076 56.869 54.840 -0.079 0.000 0.748 211 L CB -0.911 41.102 42.059 -0.078 0.000 0.891 211 L HN -0.005 nan 8.230 nan 0.000 0.431 212 P HA -0.114 nan 4.420 nan 0.000 0.230 212 P C 0.622 177.883 177.300 -0.065 0.000 1.158 212 P CA 1.373 64.431 63.100 -0.070 0.000 0.769 212 P CB -0.056 31.606 31.700 -0.064 0.000 0.807 213 K N -0.569 119.792 120.400 -0.065 0.000 2.440 213 K HA 0.142 4.462 4.320 -0.000 0.000 0.206 213 K C 0.996 177.557 176.600 -0.066 0.000 1.025 213 K CA 0.147 56.396 56.287 -0.063 0.000 1.135 213 K CB 0.503 32.965 32.500 -0.063 0.000 0.856 213 K HN 0.068 nan 8.250 nan 0.000 0.502 214 V N -2.163 117.707 119.914 -0.074 0.000 3.548 214 V HA 0.341 4.461 4.120 -0.000 0.000 0.279 214 V C 0.301 176.346 176.094 -0.081 0.000 1.446 214 V CA -0.400 61.853 62.300 -0.079 0.000 1.023 214 V CB -0.324 31.444 31.823 -0.092 0.000 0.820 214 V HN 0.142 nan 8.190 nan 0.000 0.438 215 I N -3.137 117.385 120.570 -0.081 0.000 3.074 215 I HA 0.926 5.096 4.170 -0.000 0.000 0.310 215 I C 1.056 177.134 176.117 -0.065 0.000 1.153 215 I CA -0.384 60.869 61.300 -0.078 0.000 0.993 215 I CB 1.762 39.706 38.000 -0.093 0.000 1.237 215 I HN -0.082 nan 8.210 nan 0.000 0.443 216 G N 1.512 110.277 108.800 -0.057 0.000 2.492 216 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.214 216 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.214 216 G C 0.540 175.412 174.900 -0.047 0.000 1.147 216 G CA 0.095 45.166 45.100 -0.048 0.000 0.809 216 G HN 0.636 nan 8.290 nan 0.000 0.533 217 N N 0.799 119.469 118.700 -0.051 0.000 2.448 217 N HA 0.102 4.842 4.740 -0.000 0.000 0.250 217 N C 1.256 176.733 175.510 -0.054 0.000 1.136 217 N CA -0.227 52.795 53.050 -0.047 0.000 0.953 217 N CB 0.747 39.206 38.487 -0.045 0.000 1.251 217 N HN 0.228 nan 8.380 nan 0.000 0.502 218 R N 2.025 122.496 120.500 -0.048 0.000 2.148 218 R HA -0.038 4.302 4.340 -0.000 0.000 0.223 218 R C 1.723 177.988 176.300 -0.059 0.000 1.088 218 R CA 0.880 56.947 56.100 -0.056 0.000 0.985 218 R CB 0.019 30.295 30.300 -0.041 0.000 0.880 218 R HN 0.475 nan 8.270 nan 0.000 0.451 219 S N 0.543 116.219 115.700 -0.040 0.000 2.368 219 S HA -0.139 4.331 4.470 -0.000 0.000 0.225 219 S C 1.818 176.386 174.600 -0.054 0.000 1.030 219 S CA 1.215 59.395 58.200 -0.033 0.000 0.999 219 S CB -0.204 62.987 63.200 -0.015 0.000 0.844 219 S HN 0.373 nan 8.310 nan 0.000 0.459 220 L N 1.671 122.860 121.223 -0.056 0.000 2.056 220 L HA 0.042 4.382 4.340 -0.000 0.000 0.207 220 L C 2.260 179.072 176.870 -0.097 0.000 1.078 220 L CA 1.661 56.464 54.840 -0.062 0.000 0.749 220 L CB -0.871 41.157 42.059 -0.053 0.000 0.901 220 L HN 0.206 nan 8.230 nan 0.000 0.433 221 V N 0.583 120.429 119.914 -0.112 0.000 2.332 221 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 221 V C 2.446 178.388 176.094 -0.253 0.000 1.055 221 V CA 1.989 64.200 62.300 -0.149 0.000 1.038 221 V CB -0.986 30.759 31.823 -0.131 0.000 0.651 221 V HN 0.534 nan 8.190 nan 0.000 0.450 222 N N -0.050 118.473 118.700 -0.294 0.000 2.142 222 N HA -0.181 4.559 4.740 -0.000 0.000 0.186 222 N C 1.930 177.096 175.510 -0.575 0.000 1.023 222 N CA 1.618 54.310 53.050 -0.597 0.000 0.852 222 N CB -0.287 38.006 38.487 -0.324 0.000 0.998 222 N HN 0.678 nan 8.380 nan 0.000 0.424 223 E N 0.906 120.975 120.200 -0.218 0.000 2.077 223 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 223 E C 2.003 178.548 176.600 -0.093 0.000 0.989 223 E CA 0.703 57.053 56.400 -0.085 0.000 0.800 223 E CB -0.051 29.635 29.700 -0.023 0.000 0.746 223 E HN 0.256 nan 8.360 nan 0.000 0.452 224 L N 0.310 121.463 121.223 -0.117 0.000 2.046 224 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 224 L C 2.643 179.464 176.870 -0.082 0.000 1.077 224 L CA 1.663 56.462 54.840 -0.068 0.000 0.747 224 L CB -0.569 41.455 42.059 -0.058 0.000 0.896 224 L HN 0.238 nan 8.230 nan 0.000 0.432 225 T N -0.430 114.000 114.554 -0.208 0.000 2.777 225 T HA -0.097 4.253 4.350 -0.000 0.000 0.266 225 T C 1.538 176.222 174.700 -0.027 0.000 1.040 225 T CA 1.202 63.192 62.100 -0.184 0.000 1.141 225 T CB -0.194 68.464 68.868 -0.350 0.000 0.868 225 T HN 0.083 nan 8.240 nan 0.000 0.444 226 F N 1.725 121.684 119.950 0.014 0.000 2.456 226 F HA 0.102 4.629 4.527 -0.000 0.000 0.298 226 F C 2.755 178.563 175.800 0.013 0.000 1.104 226 F CA 0.632 58.639 58.000 0.012 0.000 1.435 226 F CB -1.380 37.624 39.000 0.007 0.000 1.078 226 F HN 0.263 nan 8.300 nan 0.000 0.546 227 T N -3.286 111.364 114.554 0.160 0.000 3.037 227 T HA 0.486 4.836 4.350 -0.000 0.000 0.252 227 T C 1.511 176.254 174.700 0.071 0.000 1.073 227 T CA 0.480 62.640 62.100 0.101 0.000 1.091 227 T CB -0.070 68.840 68.868 0.071 0.000 0.935 227 T HN 0.277 nan 8.240 nan 0.000 0.488 228 A N 1.795 124.654 122.820 0.064 0.000 2.860 228 A HA -0.212 4.108 4.320 -0.000 0.000 0.267 228 A C 0.669 178.284 177.584 0.051 0.000 1.421 228 A CA 1.060 53.132 52.037 0.059 0.000 0.831 228 A CB -2.682 16.357 19.000 0.064 0.000 1.041 228 A HN 1.064 nan 8.150 nan 0.000 0.623 229 R N -0.085 120.439 120.500 0.040 0.000 2.582 229 R HA 0.575 4.915 4.340 -0.000 0.000 0.271 229 R C -0.107 176.220 176.300 0.044 0.000 1.078 229 R CA -0.231 55.885 56.100 0.027 0.000 1.127 229 R CB 0.624 30.934 30.300 0.017 0.000 1.038 229 R HN 0.360 nan 8.270 nan 0.000 0.500 230 K N 2.097 122.508 120.400 0.017 0.000 2.298 230 K HA 0.109 4.429 4.320 -0.000 0.000 0.280 230 K C -0.319 176.326 176.600 0.076 0.000 1.032 230 K CA -0.147 56.169 56.287 0.049 0.000 0.958 230 K CB 1.003 33.414 32.500 -0.148 0.000 0.978 230 K HN 0.554 nan 8.250 nan 0.000 0.472 231 M N 3.985 123.690 119.600 0.176 0.000 2.167 231 M HA 0.249 4.729 4.480 -0.000 0.000 0.333 231 M C -1.170 175.287 176.300 0.261 0.000 1.030 231 M CA -0.800 54.606 55.300 0.178 0.000 0.963 231 M CB 0.979 33.686 32.600 0.178 0.000 1.589 231 M HN 0.486 nan 8.290 nan 0.000 0.431 232 M N 3.032 122.735 119.600 0.171 0.000 2.114 232 M HA 0.462 4.942 4.480 -0.000 0.000 0.280 232 M C 1.228 177.647 176.300 0.200 0.000 1.209 232 M CA 0.356 55.761 55.300 0.175 0.000 1.044 232 M CB 0.543 33.194 32.600 0.084 0.000 1.404 232 M HN 0.850 nan 8.290 nan 0.000 0.499 233 A N -0.026 122.895 122.820 0.169 0.000 1.883 233 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 233 A C 1.652 179.293 177.584 0.096 0.000 1.186 233 A CA 2.075 54.214 52.037 0.169 0.000 0.624 233 A CB -0.871 18.195 19.000 0.110 0.000 0.822 233 A HN 0.850 nan 8.150 nan 0.000 0.444 234 D N -0.788 119.646 120.400 0.056 0.000 2.104 234 D HA -0.165 4.475 4.640 -0.000 0.000 0.194 234 D C 1.913 178.221 176.300 0.015 0.000 0.994 234 D CA 1.598 55.610 54.000 0.020 0.000 0.830 234 D CB -0.336 40.471 40.800 0.011 0.000 0.959 234 D HN 0.739 nan 8.370 nan 0.000 0.452 235 E N 0.084 120.303 120.200 0.031 0.000 2.152 235 E HA -0.082 4.268 4.350 -0.000 0.000 0.192 235 E C 1.939 178.541 176.600 0.003 0.000 0.983 235 E CA 0.764 57.174 56.400 0.017 0.000 0.818 235 E CB 0.064 29.781 29.700 0.029 0.000 0.758 235 E HN 0.166 nan 8.360 nan 0.000 0.467 236 A N 0.972 123.812 122.820 0.033 0.000 1.930 236 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 236 A C 2.086 179.623 177.584 -0.079 0.000 1.175 236 A CA 1.036 53.044 52.037 -0.050 0.000 0.627 236 A CB -0.513 18.477 19.000 -0.018 0.000 0.815 236 A HN 0.370 nan 8.150 nan 0.000 0.443 237 L N 0.210 121.412 121.223 -0.035 0.000 2.056 237 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 237 L C 1.890 178.726 176.870 -0.056 0.000 1.078 237 L CA 2.689 57.496 54.840 -0.055 0.000 0.749 237 L CB -0.643 41.382 42.059 -0.056 0.000 0.901 237 L HN 0.473 nan 8.230 nan 0.000 0.433 238 D N -1.291 119.083 120.400 -0.043 0.000 2.144 238 D HA -0.200 4.440 4.640 -0.000 0.000 0.199 238 D C 2.251 178.522 176.300 -0.047 0.000 0.984 238 D CA 1.320 55.296 54.000 -0.041 0.000 0.834 238 D CB 0.021 40.804 40.800 -0.029 0.000 0.955 238 D HN 0.530 nan 8.370 nan 0.000 0.465 239 S N -1.463 114.203 115.700 -0.057 0.000 2.481 239 S HA 0.127 4.597 4.470 -0.000 0.000 0.231 239 S C 1.911 176.465 174.600 -0.078 0.000 0.996 239 S CA 0.878 59.037 58.200 -0.067 0.000 0.942 239 S CB -0.023 63.129 63.200 -0.080 0.000 0.768 239 S HN 0.491 nan 8.310 nan 0.000 0.520 240 G N 0.691 109.442 108.800 -0.082 0.000 2.157 240 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.248 240 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.248 240 G C 0.477 175.310 174.900 -0.111 0.000 0.979 240 G CA 0.372 45.423 45.100 -0.081 0.000 0.650 240 G HN 0.646 nan 8.290 nan 0.000 0.529 241 L N 0.759 121.884 121.223 -0.164 0.000 2.083 241 L HA 0.330 4.670 4.340 -0.000 0.000 0.209 241 L C 1.624 178.356 176.870 -0.230 0.000 1.083 241 L CA 2.404 57.098 54.840 -0.242 0.000 0.752 241 L CB -0.113 41.709 42.059 -0.395 0.000 0.899 241 L HN 0.909 nan 8.230 nan 0.000 0.433 242 V N -4.112 115.690 119.914 -0.185 0.000 2.667 242 V HA 0.482 4.602 4.120 -0.000 0.000 0.308 242 V C 0.988 177.070 176.094 -0.020 0.000 1.048 242 V CA -0.103 62.150 62.300 -0.077 0.000 0.928 242 V CB 1.347 33.154 31.823 -0.028 0.000 1.004 242 V HN 0.091 nan 8.190 nan 0.000 0.444 243 S N 2.373 118.118 115.700 0.075 0.000 2.406 243 S HA 0.278 4.748 4.470 -0.000 0.000 0.224 243 S C 0.656 175.229 174.600 -0.045 0.000 1.030 243 S CA 0.629 58.871 58.200 0.072 0.000 0.958 243 S CB -0.149 63.208 63.200 0.260 0.000 0.811 243 S HN 0.831 nan 8.310 nan 0.000 0.489 244 R N -0.030 120.386 120.500 -0.139 0.000 2.668 244 R HA 0.590 4.930 4.340 -0.000 0.000 0.272 244 R C -1.824 174.181 176.300 -0.492 0.000 1.019 244 R CA -0.472 55.340 56.100 -0.479 0.000 0.894 244 R CB 2.145 31.891 30.300 -0.924 0.000 1.228 244 R HN -0.050 nan 8.270 nan 0.000 0.460 245 V N 3.045 122.593 119.914 -0.609 0.000 2.604 245 V HA 0.583 4.703 4.120 -0.000 0.000 0.305 245 V C -0.932 174.742 176.094 -0.699 0.000 1.043 245 V CA -0.603 61.449 62.300 -0.413 0.000 0.888 245 V CB 1.521 33.235 31.823 -0.182 0.000 0.995 245 V HN 0.513 nan 8.190 nan 0.000 0.429 246 F N 4.489 124.401 119.950 -0.062 0.000 2.598 246 F HA 0.563 5.090 4.527 -0.000 0.000 0.327 246 F C -1.389 174.400 175.800 -0.018 0.000 1.057 246 F CA -2.035 55.934 58.000 -0.053 0.000 0.957 246 F CB 1.797 40.764 39.000 -0.055 0.000 1.278 246 F HN 0.298 nan 8.300 nan 0.000 0.484 247 P HA -0.053 nan 4.420 nan 0.000 0.217 247 P C -0.677 176.684 177.300 0.101 0.000 1.151 247 P CA 1.458 64.617 63.100 0.098 0.000 0.828 247 P CB 0.052 31.798 31.700 0.076 0.000 0.788 248 D N -3.412 117.056 120.400 0.112 0.000 2.643 248 D HA 0.173 4.813 4.640 -0.000 0.000 0.283 248 D C 0.765 177.096 176.300 0.051 0.000 1.242 248 D CA -0.967 53.079 54.000 0.076 0.000 0.863 248 D CB 0.776 41.605 40.800 0.048 0.000 1.382 248 D HN -0.308 nan 8.370 nan 0.000 0.444 249 K N -0.582 119.822 120.400 0.007 0.000 2.097 249 K HA -0.175 4.145 4.320 -0.000 0.000 0.206 249 K C 0.626 177.181 176.600 -0.075 0.000 1.049 249 K CA 1.524 57.774 56.287 -0.062 0.000 0.933 249 K CB -0.155 32.213 32.500 -0.220 0.000 0.717 249 K HN 0.389 nan 8.250 nan 0.000 0.442 250 D N 0.272 120.642 120.400 -0.050 0.000 2.097 250 D HA -0.142 4.498 4.640 -0.000 0.000 0.195 250 D C 1.945 178.207 176.300 -0.064 0.000 0.989 250 D CA 1.100 55.076 54.000 -0.039 0.000 0.827 250 D CB -0.222 40.568 40.800 -0.017 0.000 0.966 250 D HN 0.020 nan 8.370 nan 0.000 0.456 251 V N 1.256 121.133 119.914 -0.061 0.000 2.343 251 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 251 V C 2.447 178.317 176.094 -0.372 0.000 1.051 251 V CA 1.560 63.800 62.300 -0.099 0.000 1.036 251 V CB -0.465 31.374 31.823 0.026 0.000 0.654 251 V HN 0.248 nan 8.190 nan 0.000 0.451 252 M N -0.561 118.784 119.600 -0.424 0.000 2.086 252 M HA -0.164 4.316 4.480 -0.000 0.000 0.261 252 M C 2.128 178.120 176.300 -0.513 0.000 1.067 252 M CA 2.038 56.839 55.300 -0.831 0.000 1.116 252 M CB -0.171 32.264 32.600 -0.275 0.000 1.348 252 M HN 0.255 nan 8.290 nan 0.000 0.407 253 L N 0.525 121.590 121.223 -0.263 0.000 2.141 253 L HA -0.230 4.110 4.340 -0.000 0.000 0.209 253 L C 2.116 178.938 176.870 -0.079 0.000 1.094 253 L CA 0.847 55.563 54.840 -0.207 0.000 0.763 253 L CB -1.048 40.983 42.059 -0.046 0.000 0.908 253 L HN 0.391 nan 8.230 nan 0.000 0.437 254 N N 0.588 119.254 118.700 -0.055 0.000 2.104 254 N HA -0.177 4.563 4.740 -0.000 0.000 0.190 254 N C 1.864 177.359 175.510 -0.024 0.000 1.024 254 N CA 1.697 54.756 53.050 0.015 0.000 0.853 254 N CB -0.328 38.148 38.487 -0.020 0.000 1.008 254 N HN 0.320 nan 8.380 nan 0.000 0.424 255 A N 0.579 123.292 122.820 -0.179 0.000 1.968 255 A HA 0.175 4.494 4.320 -0.000 0.000 0.217 255 A C 2.306 179.909 177.584 0.033 0.000 1.169 255 A CA 1.576 53.554 52.037 -0.099 0.000 0.638 255 A CB -0.621 18.197 19.000 -0.302 0.000 0.812 255 A HN 0.309 nan 8.150 nan 0.000 0.446 256 A N -1.056 121.702 122.820 -0.104 0.000 1.930 256 A HA 0.067 4.387 4.320 -0.000 0.000 0.217 256 A C 1.830 179.251 177.584 -0.271 0.000 1.175 256 A CA 1.356 53.264 52.037 -0.215 0.000 0.627 256 A CB -0.657 18.093 19.000 -0.416 0.000 0.815 256 A HN 0.435 nan 8.150 nan 0.000 0.443 257 F N 0.017 119.925 119.950 -0.069 0.000 2.325 257 F HA 0.082 4.609 4.527 -0.000 0.000 0.299 257 F C 2.651 178.440 175.800 -0.018 0.000 1.090 257 F CA 0.455 58.419 58.000 -0.060 0.000 1.392 257 F CB -0.470 38.480 39.000 -0.084 0.000 1.053 257 F HN 0.253 nan 8.300 nan 0.000 0.521 258 A N -0.129 122.779 122.820 0.146 0.000 1.929 258 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 258 A C 2.114 179.756 177.584 0.096 0.000 1.176 258 A CA 1.274 53.378 52.037 0.111 0.000 0.628 258 A CB -0.958 18.097 19.000 0.092 0.000 0.816 258 A HN 0.329 nan 8.150 nan 0.000 0.444 259 L N -0.113 121.162 121.223 0.086 0.000 2.017 259 L HA -0.032 4.308 4.340 -0.000 0.000 0.208 259 L C 2.596 179.489 176.870 0.037 0.000 1.073 259 L CA 2.284 57.163 54.840 0.065 0.000 0.745 259 L CB -0.789 41.295 42.059 0.042 0.000 0.894 259 L HN 0.309 nan 8.230 nan 0.000 0.432 260 A N -0.374 122.463 122.820 0.028 0.000 1.933 260 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 260 A C 2.453 180.094 177.584 0.095 0.000 1.175 260 A CA 1.832 53.902 52.037 0.054 0.000 0.628 260 A CB -1.190 17.860 19.000 0.084 0.000 0.814 260 A HN 0.610 nan 8.150 nan 0.000 0.444 261 A N -0.085 122.803 122.820 0.114 0.000 1.902 261 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 261 A C 1.880 179.524 177.584 0.099 0.000 1.181 261 A CA 2.128 54.234 52.037 0.114 0.000 0.623 261 A CB -0.658 18.405 19.000 0.105 0.000 0.818 261 A HN 0.519 nan 8.150 nan 0.000 0.443 262 D N 0.043 120.493 120.400 0.084 0.000 2.097 262 D HA -0.134 4.506 4.640 -0.000 0.000 0.195 262 D C 1.716 178.055 176.300 0.064 0.000 0.989 262 D CA 1.460 55.505 54.000 0.075 0.000 0.827 262 D CB -0.283 40.558 40.800 0.069 0.000 0.966 262 D HN 0.472 nan 8.370 nan 0.000 0.456 263 I N 0.004 120.604 120.570 0.050 0.000 2.264 263 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 263 I C 2.224 178.357 176.117 0.028 0.000 1.111 263 I CA 0.912 62.229 61.300 0.030 0.000 1.382 263 I CB -0.182 37.828 38.000 0.016 0.000 1.060 263 I HN -0.040 nan 8.210 nan 0.000 0.418 264 S N 0.191 115.924 115.700 0.055 0.000 2.481 264 S HA -0.108 4.362 4.470 -0.000 0.000 0.231 264 S C 2.072 176.719 174.600 0.079 0.000 0.996 264 S CA 1.275 59.505 58.200 0.050 0.000 0.942 264 S CB -0.220 63.064 63.200 0.140 0.000 0.768 264 S HN 0.623 nan 8.310 nan 0.000 0.520 265 S N 0.848 116.616 115.700 0.113 0.000 2.489 265 S HA 0.093 4.563 4.470 -0.000 0.000 0.228 265 S C 0.708 175.436 174.600 0.213 0.000 0.995 265 S CA 0.158 58.457 58.200 0.165 0.000 0.934 265 S CB -0.051 63.231 63.200 0.137 0.000 0.771 265 S HN 0.142 nan 8.310 nan 0.000 0.522 266 K N 2.254 122.707 120.400 0.088 0.000 2.107 266 K HA 0.289 4.609 4.320 -0.000 0.000 0.251 266 K C 0.257 176.658 176.600 -0.331 0.000 1.012 266 K CA -0.238 56.033 56.287 -0.027 0.000 0.920 266 K CB 0.525 32.986 32.500 -0.066 0.000 1.033 266 K HN 0.240 nan 8.250 nan 0.000 0.478 267 S N 2.417 117.574 115.700 -0.904 0.000 2.596 267 S HA -0.008 4.462 4.470 -0.000 0.000 0.298 267 S C -1.248 173.081 174.600 -0.452 0.000 1.255 267 S CA -0.934 56.562 58.200 -1.173 0.000 1.083 267 S CB 0.206 62.848 63.200 -0.931 0.000 0.837 267 S HN 0.315 nan 8.310 nan 0.000 0.499 268 P HA -0.048 nan 4.420 nan 0.000 0.220 268 P C 1.576 178.825 177.300 -0.085 0.000 1.152 268 P CA 0.599 63.613 63.100 -0.144 0.000 0.812 268 P CB -0.084 31.554 31.700 -0.103 0.000 0.792 269 V N 1.162 121.020 119.914 -0.093 0.000 2.287 269 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 269 V C 2.857 178.960 176.094 0.016 0.000 1.053 269 V CA 2.408 64.699 62.300 -0.014 0.000 1.027 269 V CB -1.683 30.120 31.823 -0.034 0.000 0.646 269 V HN 0.110 nan 8.190 nan 0.000 0.447 270 A N -0.436 122.345 122.820 -0.064 0.000 1.873 270 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 270 A C 2.395 179.964 177.584 -0.024 0.000 1.186 270 A CA 2.069 54.084 52.037 -0.037 0.000 0.616 270 A CB -0.697 18.243 19.000 -0.100 0.000 0.823 270 A HN 0.316 nan 8.150 nan 0.000 0.442 271 V N -0.007 119.873 119.914 -0.056 0.000 2.261 271 V HA -0.305 3.815 4.120 -0.000 0.000 0.246 271 V C 2.667 178.753 176.094 -0.014 0.000 1.047 271 V CA 2.325 64.602 62.300 -0.039 0.000 1.015 271 V CB -0.900 30.893 31.823 -0.050 0.000 0.642 271 V HN 0.650 nan 8.190 nan 0.000 0.446 272 Q N -0.126 119.679 119.800 0.008 0.000 2.123 272 Q HA -0.062 4.278 4.340 -0.000 0.000 0.199 272 Q C 2.365 178.386 176.000 0.036 0.000 0.966 272 Q CA 1.376 57.199 55.803 0.033 0.000 0.845 272 Q CB -0.491 28.286 28.738 0.065 0.000 0.907 272 Q HN 0.710 nan 8.270 nan 0.000 0.439 273 G N 0.255 109.121 108.800 0.111 0.000 2.432 273 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.219 273 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.219 273 G C 1.478 176.283 174.900 -0.159 0.000 1.135 273 G CA 0.914 46.050 45.100 0.060 0.000 0.767 273 G HN 0.216 nan 8.290 nan 0.000 0.550 274 S N 0.091 115.751 115.700 -0.067 0.000 2.355 274 S HA -0.068 4.402 4.470 -0.000 0.000 0.222 274 S C 2.145 176.685 174.600 -0.100 0.000 1.031 274 S CA 1.504 59.656 58.200 -0.079 0.000 0.993 274 S CB -0.191 62.985 63.200 -0.040 0.000 0.859 274 S HN 0.559 nan 8.310 nan 0.000 0.453 275 K N 1.209 121.562 120.400 -0.079 0.000 2.026 275 K HA -0.062 4.258 4.320 -0.000 0.000 0.208 275 K C 1.992 178.526 176.600 -0.111 0.000 1.048 275 K CA 1.403 57.647 56.287 -0.073 0.000 0.929 275 K CB -0.355 32.120 32.500 -0.042 0.000 0.713 275 K HN 0.271 nan 8.250 nan 0.000 0.439 276 I N 1.613 122.077 120.570 -0.177 0.000 2.208 276 I HA -0.325 3.845 4.170 -0.000 0.000 0.245 276 I C 2.079 178.042 176.117 -0.258 0.000 1.097 276 I CA 1.310 62.459 61.300 -0.250 0.000 1.363 276 I CB -0.338 37.381 38.000 -0.467 0.000 1.051 276 I HN 0.325 nan 8.210 nan 0.000 0.413 277 N N 0.377 118.884 118.700 -0.321 0.000 2.354 277 N HA -0.021 4.719 4.740 -0.000 0.000 0.179 277 N C 1.978 177.446 175.510 -0.069 0.000 1.021 277 N CA 0.878 53.804 53.050 -0.206 0.000 0.887 277 N CB 0.088 38.423 38.487 -0.253 0.000 0.974 277 N HN 0.336 nan 8.380 nan 0.000 0.437 278 L N 0.885 122.065 121.223 -0.073 0.000 2.056 278 L HA -0.081 4.259 4.340 -0.000 0.000 0.207 278 L C 2.185 179.040 176.870 -0.025 0.000 1.078 278 L CA 0.895 55.712 54.840 -0.037 0.000 0.749 278 L CB -0.247 41.785 42.059 -0.044 0.000 0.901 278 L HN 0.080 nan 8.230 nan 0.000 0.433 279 I N -1.672 118.876 120.570 -0.036 0.000 2.252 279 I HA -0.343 3.827 4.170 -0.000 0.000 0.245 279 I C 2.478 178.591 176.117 -0.006 0.000 1.102 279 I CA 1.395 62.677 61.300 -0.030 0.000 1.385 279 I CB -0.340 37.638 38.000 -0.037 0.000 1.064 279 I HN 0.173 nan 8.210 nan 0.000 0.414 280 Y N 1.471 121.694 120.300 -0.128 0.000 2.128 280 Y HA -0.300 4.250 4.550 -0.000 0.000 0.284 280 Y C 2.808 178.718 175.900 0.017 0.000 1.154 280 Y CA 2.003 60.023 58.100 -0.132 0.000 1.149 280 Y CB -0.147 38.062 38.460 -0.418 0.000 0.976 280 Y HN 0.044 nan 8.280 nan 0.000 0.505 281 S N 0.045 115.837 115.700 0.155 0.000 2.419 281 S HA -0.187 4.283 4.470 -0.000 0.000 0.233 281 S C 2.007 176.618 174.600 0.019 0.000 1.016 281 S CA 1.182 59.447 58.200 0.109 0.000 0.974 281 S CB -0.358 62.886 63.200 0.073 0.000 0.786 281 S HN 0.454 nan 8.310 nan 0.000 0.492 282 R N 1.181 121.667 120.500 -0.022 0.000 2.096 282 R HA -0.096 4.243 4.340 -0.000 0.000 0.235 282 R C 0.592 176.821 176.300 -0.118 0.000 1.127 282 R CA 1.595 57.658 56.100 -0.062 0.000 0.968 282 R CB -0.099 30.161 30.300 -0.068 0.000 0.861 282 R HN 0.235 nan 8.270 nan 0.000 0.440 283 D N -0.884 119.404 120.400 -0.187 0.000 2.349 283 D HA 0.081 4.721 4.640 -0.000 0.000 0.214 283 D C -0.329 175.579 176.300 -0.654 0.000 1.063 283 D CA 0.488 54.253 54.000 -0.392 0.000 0.847 283 D CB 0.352 40.864 40.800 -0.480 0.000 0.933 283 D HN 0.318 nan 8.370 nan 0.000 0.513 284 H N -1.165 117.741 119.070 -0.273 0.000 2.907 284 H HA 0.387 4.943 4.556 -0.000 0.000 0.361 284 H C 0.207 175.479 175.328 -0.093 0.000 1.194 284 H CA -0.919 54.995 56.048 -0.223 0.000 1.152 284 H CB 1.231 30.782 29.762 -0.352 0.000 1.867 284 H HN -0.224 nan 8.280 nan 0.000 0.561 285 S N -0.271 115.477 115.700 0.080 0.000 2.589 285 S HA 0.021 4.491 4.470 -0.000 0.000 0.265 285 S C 1.242 175.890 174.600 0.080 0.000 1.342 285 S CA -0.426 57.806 58.200 0.054 0.000 1.005 285 S CB 0.602 63.832 63.200 0.050 0.000 0.909 285 S HN 0.386 nan 8.310 nan 0.000 0.555 286 V N 1.396 121.344 119.914 0.056 0.000 2.287 286 V HA -0.170 3.950 4.120 -0.000 0.000 0.248 286 V C 2.261 178.399 176.094 0.074 0.000 1.053 286 V CA 2.344 64.680 62.300 0.060 0.000 1.027 286 V CB -0.978 30.868 31.823 0.038 0.000 0.646 286 V HN 0.860 nan 8.190 nan 0.000 0.447 287 D N -0.515 119.924 120.400 0.066 0.000 2.144 287 D HA -0.129 4.511 4.640 -0.000 0.000 0.199 287 D C 2.276 178.631 176.300 0.093 0.000 0.984 287 D CA 0.933 54.973 54.000 0.067 0.000 0.834 287 D CB -0.190 40.642 40.800 0.052 0.000 0.955 287 D HN 0.435 nan 8.370 nan 0.000 0.465 288 E N 0.561 120.833 120.200 0.119 0.000 2.106 288 E HA -0.064 4.286 4.350 -0.000 0.000 0.192 288 E C 2.183 178.917 176.600 0.223 0.000 0.984 288 E CA 0.529 57.028 56.400 0.165 0.000 0.806 288 E CB -0.179 29.637 29.700 0.194 0.000 0.750 288 E HN 0.135 nan 8.360 nan 0.000 0.458 289 S N 1.039 116.878 115.700 0.233 0.000 2.383 289 S HA -0.032 4.438 4.470 -0.000 0.000 0.227 289 S C 2.163 176.850 174.600 0.145 0.000 1.026 289 S CA 0.532 58.888 58.200 0.259 0.000 0.981 289 S CB -0.121 63.219 63.200 0.234 0.000 0.818 289 S HN 0.162 nan 8.310 nan 0.000 0.472 290 L N 1.536 122.823 121.223 0.107 0.000 2.093 290 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 290 L C 2.538 179.445 176.870 0.063 0.000 1.085 290 L CA 1.286 56.169 54.840 0.071 0.000 0.755 290 L CB -0.491 41.601 42.059 0.055 0.000 0.904 290 L HN 0.357 nan 8.230 nan 0.000 0.435 291 D N -0.443 120.001 120.400 0.075 0.000 2.117 291 D HA -0.276 4.364 4.640 -0.000 0.000 0.197 291 D C 2.102 178.422 176.300 0.033 0.000 0.987 291 D CA 1.286 55.319 54.000 0.054 0.000 0.829 291 D CB 0.058 40.899 40.800 0.067 0.000 0.961 291 D HN 0.326 nan 8.370 nan 0.000 0.460 292 Y N 0.632 120.864 120.300 -0.113 0.000 2.181 292 Y HA -0.186 4.364 4.550 -0.000 0.000 0.288 292 Y C 2.512 178.323 175.900 -0.148 0.000 1.146 292 Y CA 1.830 59.775 58.100 -0.259 0.000 1.164 292 Y CB -0.297 37.701 38.460 -0.770 0.000 0.982 292 Y HN -0.043 nan 8.280 nan 0.000 0.515 293 M N -0.038 119.585 119.600 0.038 0.000 2.159 293 M HA -0.131 4.349 4.480 -0.000 0.000 0.263 293 M C 2.205 178.535 176.300 0.049 0.000 1.063 293 M CA 2.010 57.342 55.300 0.054 0.000 1.110 293 M CB -0.436 32.195 32.600 0.051 0.000 1.374 293 M HN 0.275 nan 8.290 nan 0.000 0.411 294 A N -1.334 121.491 122.820 0.009 0.000 1.898 294 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 294 A C 2.160 179.717 177.584 -0.045 0.000 1.181 294 A CA 2.150 54.183 52.037 -0.006 0.000 0.620 294 A CB -1.281 17.715 19.000 -0.008 0.000 0.819 294 A HN 0.543 nan 8.150 nan 0.000 0.442 295 T N -1.428 113.065 114.554 -0.101 0.000 2.915 295 T HA -0.138 4.212 4.350 -0.000 0.000 0.269 295 T C 1.552 176.144 174.700 -0.181 0.000 1.071 295 T CA 0.978 62.980 62.100 -0.164 0.000 1.132 295 T CB -0.244 68.484 68.868 -0.234 0.000 0.878 295 T HN 0.697 nan 8.240 nan 0.000 0.479 296 W N 2.209 123.301 121.300 -0.348 0.000 2.408 296 W HA -0.024 4.636 4.660 -0.000 0.000 0.311 296 W C 1.406 177.832 176.519 -0.155 0.000 1.190 296 W CA 0.706 57.884 57.345 -0.279 0.000 1.321 296 W CB -0.397 28.908 29.460 -0.258 0.000 1.143 296 W HN 0.154 nan 8.180 nan 0.000 0.501 297 N N 0.918 119.655 118.700 0.062 0.000 2.515 297 N HA -0.120 4.620 4.740 -0.000 0.000 0.185 297 N C 1.834 177.293 175.510 -0.085 0.000 1.109 297 N CA 1.459 54.506 53.050 -0.005 0.000 0.903 297 N CB -0.654 37.887 38.487 0.090 0.000 0.969 297 N HN 0.407 nan 8.380 nan 0.000 0.450 298 M N -1.287 118.249 119.600 -0.106 0.000 2.374 298 M HA -0.021 4.459 4.480 -0.000 0.000 0.264 298 M C 1.758 177.975 176.300 -0.139 0.000 1.067 298 M CA 1.298 56.536 55.300 -0.102 0.000 1.103 298 M CB -0.187 32.358 32.600 -0.092 0.000 1.402 298 M HN 0.045 nan 8.290 nan 0.000 0.444 299 S N 0.740 116.309 115.700 -0.217 0.000 2.371 299 S HA 0.089 4.559 4.470 -0.000 0.000 0.219 299 S C 1.954 176.416 174.600 -0.232 0.000 1.040 299 S CA 0.457 58.512 58.200 -0.242 0.000 0.958 299 S CB -0.302 62.681 63.200 -0.362 0.000 0.860 299 S HN 0.437 nan 8.310 nan 0.000 0.487 300 M N 1.486 120.906 119.600 -0.300 0.000 2.394 300 M HA 0.277 4.757 4.480 -0.000 0.000 0.264 300 M C 1.882 178.125 176.300 -0.096 0.000 1.073 300 M CA 0.679 55.845 55.300 -0.222 0.000 1.111 300 M CB -1.367 31.079 32.600 -0.256 0.000 1.401 300 M HN 0.330 nan 8.290 nan 0.000 0.448 301 L N -0.135 121.045 121.223 -0.073 0.000 2.465 301 L HA -0.112 4.228 4.340 -0.000 0.000 0.224 301 L C 0.871 177.719 176.870 -0.036 0.000 1.145 301 L CA 0.466 55.285 54.840 -0.035 0.000 0.834 301 L CB -0.338 41.706 42.059 -0.025 0.000 0.944 301 L HN 0.349 nan 8.230 nan 0.000 0.451 302 Q N 0.467 120.233 119.800 -0.057 0.000 3.181 302 Q HA 0.111 4.451 4.340 -0.000 0.000 0.293 302 Q C -0.012 175.967 176.000 -0.036 0.000 1.406 302 Q CA -0.007 55.769 55.803 -0.045 0.000 1.026 302 Q CB 0.305 29.008 28.738 -0.058 0.000 1.630 302 Q HN 0.046 nan 8.270 nan 0.000 0.553 303 T N -0.651 113.893 114.554 -0.017 0.000 2.909 303 T HA 0.123 4.473 4.350 -0.000 0.000 0.299 303 T C 0.619 175.337 174.700 0.028 0.000 1.073 303 T CA -0.506 61.595 62.100 0.001 0.000 0.999 303 T CB 1.593 70.458 68.868 -0.005 0.000 1.098 303 T HN 0.200 nan 8.240 nan 0.000 0.477 304 Q N 1.661 121.489 119.800 0.047 0.000 2.437 304 Q HA -0.036 4.304 4.340 -0.000 0.000 0.210 304 Q C 1.048 177.124 176.000 0.126 0.000 0.972 304 Q CA 1.094 56.937 55.803 0.068 0.000 0.903 304 Q CB -0.091 28.684 28.738 0.061 0.000 0.967 304 Q HN 0.670 nan 8.270 nan 0.000 0.486 305 D N 0.340 120.835 120.400 0.157 0.000 2.144 305 D HA -0.101 4.539 4.640 -0.000 0.000 0.199 305 D C 1.822 178.244 176.300 0.203 0.000 0.984 305 D CA 0.815 54.977 54.000 0.271 0.000 0.834 305 D CB -0.061 40.769 40.800 0.051 0.000 0.955 305 D HN 0.286 nan 8.370 nan 0.000 0.465 306 I N 0.113 120.742 120.570 0.098 0.000 2.277 306 I HA -0.132 4.038 4.170 -0.000 0.000 0.243 306 I C 2.169 178.329 176.117 0.072 0.000 1.094 306 I CA 0.468 61.811 61.300 0.073 0.000 1.393 306 I CB -0.083 37.939 38.000 0.037 0.000 1.078 306 I HN -0.073 nan 8.210 nan 0.000 0.417 307 I N 1.037 121.643 120.570 0.060 0.000 2.163 307 I HA -0.331 3.839 4.170 -0.000 0.000 0.243 307 I C 2.452 178.599 176.117 0.050 0.000 1.085 307 I CA 1.673 63.000 61.300 0.044 0.000 1.347 307 I CB -0.455 37.565 38.000 0.033 0.000 1.044 307 I HN 0.140 nan 8.210 nan 0.000 0.408 308 K N 0.468 120.910 120.400 0.069 0.000 2.063 308 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 308 K C 2.261 178.898 176.600 0.061 0.000 1.048 308 K CA 1.827 58.143 56.287 0.048 0.000 0.928 308 K CB -0.216 32.299 32.500 0.026 0.000 0.713 308 K HN 0.218 nan 8.250 nan 0.000 0.442 309 S N 0.517 116.284 115.700 0.112 0.000 2.387 309 S HA -0.076 4.394 4.470 -0.000 0.000 0.226 309 S C 2.098 176.735 174.600 0.062 0.000 1.026 309 S CA 0.951 59.213 58.200 0.104 0.000 0.972 309 S CB -0.092 63.188 63.200 0.133 0.000 0.814 309 S HN 0.029 nan 8.310 nan 0.000 0.477 310 V N 1.984 121.928 119.914 0.051 0.000 2.358 310 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 310 V C 2.449 178.558 176.094 0.026 0.000 1.047 310 V CA 1.535 63.855 62.300 0.034 0.000 1.035 310 V CB -0.767 31.073 31.823 0.028 0.000 0.658 310 V HN 0.457 nan 8.190 nan 0.000 0.452 311 Q N -0.020 119.794 119.800 0.024 0.000 2.084 311 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 311 Q C 2.435 178.442 176.000 0.012 0.000 0.978 311 Q CA 1.817 57.629 55.803 0.014 0.000 0.844 311 Q CB -0.426 28.317 28.738 0.009 0.000 0.898 311 Q HN 0.677 nan 8.270 nan 0.000 0.426 312 A N 1.003 123.832 122.820 0.015 0.000 1.902 312 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 312 A C 2.282 179.876 177.584 0.017 0.000 1.181 312 A CA 1.594 53.638 52.037 0.013 0.000 0.623 312 A CB -0.778 18.232 19.000 0.016 0.000 0.818 312 A HN 0.408 nan 8.150 nan 0.000 0.443 313 A N -0.599 122.235 122.820 0.023 0.000 1.902 313 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 313 A C 2.243 179.836 177.584 0.015 0.000 1.181 313 A CA 1.810 53.859 52.037 0.021 0.000 0.623 313 A CB -0.535 18.480 19.000 0.024 0.000 0.818 313 A HN 0.529 nan 8.150 nan 0.000 0.443 314 M N -0.690 118.918 119.600 0.014 0.000 2.117 314 M HA -0.183 4.297 4.480 -0.000 0.000 0.262 314 M C 1.757 178.062 176.300 0.008 0.000 1.065 314 M CA 1.862 57.169 55.300 0.010 0.000 1.114 314 M CB -0.357 32.248 32.600 0.009 0.000 1.361 314 M HN 0.482 nan 8.290 nan 0.000 0.408 315 E N -0.431 119.773 120.200 0.007 0.000 2.442 315 E HA -0.025 4.325 4.350 -0.000 0.000 0.195 315 E C 0.192 176.796 176.600 0.006 0.000 1.030 315 E CA 0.090 56.492 56.400 0.005 0.000 0.869 315 E CB 0.208 29.909 29.700 0.002 0.000 0.857 315 E HN 0.141 nan 8.360 nan 0.000 0.505 316 K N 0.767 121.172 120.400 0.008 0.000 3.263 316 K HA -0.112 4.208 4.320 -0.000 0.000 0.277 316 K C -1.095 175.510 176.600 0.009 0.000 1.207 316 K CA 0.377 56.670 56.287 0.009 0.000 0.818 316 K CB -1.085 31.420 32.500 0.008 0.000 1.313 316 K HN -0.047 nan 8.250 nan 0.000 0.512 317 K N 1.050 121.455 120.400 0.008 0.000 2.183 317 K HA 0.122 4.441 4.320 -0.000 0.000 0.274 317 K C -0.201 176.406 176.600 0.012 0.000 1.009 317 K CA -0.797 55.494 56.287 0.006 0.000 0.888 317 K CB 1.023 33.523 32.500 -0.000 0.000 1.078 317 K HN 0.156 nan 8.250 nan 0.000 0.459 318 D N 1.235 121.642 120.400 0.012 0.000 2.506 318 D HA -0.079 4.561 4.640 -0.000 0.000 0.234 318 D C 0.988 177.303 176.300 0.025 0.000 1.143 318 D CA 0.490 54.502 54.000 0.020 0.000 0.871 318 D CB 0.922 41.734 40.800 0.019 0.000 1.190 318 D HN 0.564 nan 8.370 nan 0.000 0.459 319 S N 2.513 118.238 115.700 0.043 0.000 2.522 319 S HA -0.152 4.318 4.470 -0.000 0.000 0.227 319 S C 1.505 176.150 174.600 0.076 0.000 0.986 319 S CA 0.541 58.781 58.200 0.067 0.000 0.929 319 S CB -0.123 63.133 63.200 0.093 0.000 0.769 319 S HN 0.646 nan 8.310 nan 0.000 0.529 320 K N 1.940 122.375 120.400 0.058 0.000 2.439 320 K HA 0.049 4.369 4.320 -0.000 0.000 0.197 320 K C 1.897 178.512 176.600 0.024 0.000 1.041 320 K CA 1.215 57.536 56.287 0.058 0.000 0.970 320 K CB -0.358 32.172 32.500 0.050 0.000 0.773 320 K HN 0.449 nan 8.250 nan 0.000 0.479 321 S N 0.665 116.363 115.700 -0.003 0.000 2.501 321 S HA 0.114 4.584 4.470 -0.000 0.000 0.220 321 S C 0.864 175.413 174.600 -0.085 0.000 0.997 321 S CA -0.568 57.614 58.200 -0.030 0.000 0.919 321 S CB -0.483 62.703 63.200 -0.023 0.000 0.778 321 S HN 0.241 nan 8.310 nan 0.000 0.523 322 I N 2.457 122.943 120.570 -0.140 0.000 2.634 322 I HA 0.146 4.316 4.170 -0.000 0.000 0.284 322 I C 0.092 175.917 176.117 -0.487 0.000 1.124 322 I CA 0.089 61.191 61.300 -0.329 0.000 1.417 322 I CB 0.865 38.599 38.000 -0.443 0.000 1.396 322 I HN 0.060 nan 8.210 nan 0.000 0.571 323 T N 6.037 120.292 114.554 -0.499 0.000 2.797 323 T HA 0.555 4.905 4.350 -0.000 0.000 0.279 323 T C -0.591 173.781 174.700 -0.547 0.000 0.991 323 T CA -0.283 61.583 62.100 -0.389 0.000 0.979 323 T CB 0.542 69.319 68.868 -0.152 0.000 0.943 323 T HN 0.114 nan 8.240 nan 0.000 0.444 324 F N 0.951 120.916 119.950 0.026 0.000 2.492 324 F HA 0.532 5.059 4.527 -0.000 0.000 0.327 324 F C 1.047 176.857 175.800 0.017 0.000 1.079 324 F CA -1.002 57.005 58.000 0.012 0.000 0.967 324 F CB 1.333 40.329 39.000 -0.006 0.000 1.169 324 F HN 0.389 nan 8.300 nan 0.000 0.472 325 S N 1.186 117.004 115.700 0.196 0.000 2.600 325 S HA 0.173 4.643 4.470 -0.000 0.000 0.265 325 S C 0.031 174.695 174.600 0.107 0.000 1.325 325 S CA -0.963 57.309 58.200 0.120 0.000 1.002 325 S CB 0.480 63.731 63.200 0.085 0.000 0.921 325 S HN 0.606 nan 8.310 nan 0.000 0.554 326 K N 0.286 120.738 120.400 0.088 0.000 2.234 326 K HA 0.380 4.700 4.320 -0.000 0.000 0.251 326 K C -0.502 176.126 176.600 0.046 0.000 1.011 326 K CA -0.336 55.995 56.287 0.072 0.000 0.889 326 K CB 0.236 32.784 32.500 0.080 0.000 1.011 326 K HN 0.362 nan 8.250 nan 0.000 0.505 327 L N 0.000 121.244 121.223 0.035 0.000 2.949 327 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 327 L CA 0.000 54.857 54.840 0.029 0.000 0.813 327 L CB 0.000 42.069 42.059 0.017 0.000 0.961 327 L HN 0.000 nan 8.230 nan 0.000 0.502