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 3kh1_1_A DATA FIRST_RESID 2 DATA SEQUENCE IPFPESRLAA QXSFVVEIDK LKTILRQTLL TDSSRRENDA EHSWHIATXA DATA SEQUENCE FLLAEYADEA VQIGRVARXL LIHDIVEIDA GDTFIHDEAX XXDKEERERK DATA SEQUENCE AAARLFGLLP PDQAAEYSAL WQEYEARETA DARFADALDR LQPLLHNFET DATA SEQUENCE EGGTWKPHGV TRAKVDKLLP RIEAGSKRLG AYARALVDEA VRRGYLAP 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.148 176.117 0.052 0.000 1.063 2 I CA 0.000 61.319 61.300 0.033 0.000 1.566 2 I CB 0.000 38.017 38.000 0.029 0.000 1.214 3 P HA 0.156 nan 4.420 nan 0.000 0.270 3 P C 0.584 177.951 177.300 0.112 0.000 1.223 3 P CA -0.339 62.809 63.100 0.080 0.000 0.785 3 P CB 0.662 32.396 31.700 0.056 0.000 0.923 4 F N 3.194 123.148 119.950 0.006 0.000 2.120 4 F HA -0.089 4.439 4.527 0.002 0.000 0.300 4 F C -0.952 174.853 175.800 0.008 0.000 1.095 4 F CA 1.250 59.254 58.000 0.007 0.000 1.249 4 F CB -1.747 37.257 39.000 0.007 0.000 0.995 4 F HN 0.338 nan 8.300 nan 0.000 0.480 5 P HA -0.110 nan 4.420 nan 0.000 0.226 5 P C 0.946 178.130 177.300 -0.194 0.000 1.153 5 P CA 1.184 64.124 63.100 -0.267 0.000 0.777 5 P CB -0.071 31.571 31.700 -0.097 0.000 0.794 6 E N -1.147 118.983 120.200 -0.117 0.000 2.489 6 E HA 0.093 4.444 4.350 0.002 0.000 0.193 6 E C 1.538 178.092 176.600 -0.076 0.000 1.057 6 E CA 0.228 56.584 56.400 -0.074 0.000 0.866 6 E CB -0.179 29.504 29.700 -0.029 0.000 0.916 6 E HN 0.230 nan 8.360 nan 0.000 0.500 7 S N 1.080 116.703 115.700 -0.128 0.000 2.368 7 S HA -0.168 4.303 4.470 0.002 0.000 0.225 7 S C 1.947 176.509 174.600 -0.063 0.000 1.030 7 S CA 1.128 59.280 58.200 -0.081 0.000 0.999 7 S CB -0.025 63.109 63.200 -0.110 0.000 0.844 7 S HN 0.298 nan 8.310 nan 0.000 0.459 8 R N 0.640 121.084 120.500 -0.093 0.000 2.073 8 R HA -0.065 4.276 4.340 0.002 0.000 0.234 8 R C 2.313 178.593 176.300 -0.033 0.000 1.134 8 R CA 1.296 57.361 56.100 -0.058 0.000 0.952 8 R CB -0.472 29.786 30.300 -0.069 0.000 0.850 8 R HN 0.330 nan 8.270 nan 0.000 0.433 9 L N 0.834 122.036 121.223 -0.035 0.000 2.056 9 L HA -0.008 4.333 4.340 0.002 0.000 0.207 9 L C 2.279 179.147 176.870 -0.005 0.000 1.078 9 L CA 2.094 56.925 54.840 -0.016 0.000 0.749 9 L CB -0.705 41.343 42.059 -0.018 0.000 0.901 9 L HN 0.295 nan 8.230 nan 0.000 0.433 10 A N -0.564 122.252 122.820 -0.008 0.000 1.933 10 A HA -0.100 4.221 4.320 0.002 0.000 0.218 10 A C 2.445 180.039 177.584 0.016 0.000 1.175 10 A CA 1.756 53.796 52.037 0.005 0.000 0.628 10 A CB -1.075 17.928 19.000 0.005 0.000 0.814 10 A HN 0.562 nan 8.150 nan 0.000 0.444 11 A N -0.554 122.274 122.820 0.013 0.000 1.873 11 A HA -0.053 4.268 4.320 0.002 0.000 0.215 11 A C 1.548 179.156 177.584 0.040 0.000 1.186 11 A CA 1.097 53.149 52.037 0.026 0.000 0.616 11 A CB -0.468 18.540 19.000 0.013 0.000 0.823 11 A HN 0.687 nan 8.150 nan 0.000 0.442 15 F N 3.780 123.699 119.950 -0.051 0.000 2.113 15 F HA 0.179 4.707 4.527 0.001 0.000 0.297 15 F C 2.199 177.955 175.800 -0.073 0.000 1.103 15 F CA 1.998 59.956 58.000 -0.071 0.000 1.248 15 F CB -0.306 38.649 39.000 -0.076 0.000 0.999 15 F HN 0.131 nan 8.300 nan 0.000 0.475 16 V N -0.240 119.706 119.914 0.055 0.000 2.282 16 V HA -0.344 3.778 4.120 0.002 0.000 0.249 16 V C 2.363 178.391 176.094 -0.111 0.000 1.057 16 V CA 1.881 64.161 62.300 -0.034 0.000 1.032 16 V CB -0.955 30.886 31.823 0.029 0.000 0.645 16 V HN 0.281 nan 8.190 nan 0.000 0.447 17 V N -0.227 119.639 119.914 -0.081 0.000 2.358 17 V HA -0.232 3.889 4.120 0.002 0.000 0.246 17 V C 2.525 178.537 176.094 -0.136 0.000 1.047 17 V CA 2.144 64.392 62.300 -0.087 0.000 1.035 17 V CB -0.606 31.186 31.823 -0.052 0.000 0.658 17 V HN 0.608 nan 8.190 nan 0.000 0.452 18 E N 1.053 121.145 120.200 -0.179 0.000 2.118 18 E HA -0.218 4.133 4.350 0.002 0.000 0.195 18 E C 1.886 178.314 176.600 -0.286 0.000 0.992 18 E CA 1.886 58.155 56.400 -0.218 0.000 0.804 18 E CB -0.461 29.098 29.700 -0.235 0.000 0.741 18 E HN 0.776 nan 8.360 nan 0.000 0.458 19 I N -1.968 118.362 120.570 -0.401 0.000 3.291 19 I HA 0.026 4.197 4.170 0.002 0.000 0.279 19 I C 1.547 177.526 176.117 -0.230 0.000 1.294 19 I CA 1.029 62.091 61.300 -0.396 0.000 1.428 19 I CB -0.273 37.386 38.000 -0.570 0.000 1.070 19 I HN -0.068 nan 8.210 nan 0.000 0.478 20 D N 2.499 122.795 120.400 -0.173 0.000 2.191 20 D HA -0.258 4.383 4.640 0.002 0.000 0.195 20 D C 2.035 178.268 176.300 -0.112 0.000 1.003 20 D CA 1.720 55.649 54.000 -0.118 0.000 0.867 20 D CB -0.013 40.731 40.800 -0.094 0.000 0.926 20 D HN 0.410 nan 8.370 nan 0.000 0.450 21 K N -0.593 119.727 120.400 -0.133 0.000 2.360 21 K HA -0.108 4.213 4.320 0.002 0.000 0.201 21 K C 1.838 178.371 176.600 -0.112 0.000 1.046 21 K CA 0.216 56.433 56.287 -0.116 0.000 0.945 21 K CB -0.071 32.352 32.500 -0.128 0.000 0.750 21 K HN 0.210 nan 8.250 nan 0.000 0.464 22 L N 1.822 122.969 121.223 -0.127 0.000 2.191 22 L HA -0.160 4.181 4.340 0.002 0.000 0.212 22 L C 1.461 178.290 176.870 -0.068 0.000 1.103 22 L CA 1.730 56.505 54.840 -0.108 0.000 0.769 22 L CB -0.136 41.853 42.059 -0.117 0.000 0.908 22 L HN -0.019 nan 8.230 nan 0.000 0.438 23 K N -1.225 119.139 120.400 -0.060 0.000 2.360 23 K HA -0.089 4.232 4.320 0.002 0.000 0.201 23 K C 1.612 178.190 176.600 -0.037 0.000 1.046 23 K CA 1.483 57.746 56.287 -0.040 0.000 0.945 23 K CB -0.283 32.191 32.500 -0.044 0.000 0.750 23 K HN 0.586 nan 8.250 nan 0.000 0.464 24 T N -1.507 113.019 114.554 -0.047 0.000 3.086 24 T HA 0.157 4.509 4.350 0.002 0.000 0.250 24 T C 0.552 175.229 174.700 -0.038 0.000 1.074 24 T CA -0.284 61.792 62.100 -0.041 0.000 0.988 24 T CB 0.104 68.944 68.868 -0.047 0.000 0.988 24 T HN -0.161 nan 8.240 nan 0.000 0.530 25 I N 3.044 123.589 120.570 -0.042 0.000 2.312 25 I HA 0.402 4.574 4.170 0.002 0.000 0.291 25 I C 0.000 176.101 176.117 -0.027 0.000 1.031 25 I CA -1.310 59.966 61.300 -0.040 0.000 1.293 25 I CB 0.737 38.704 38.000 -0.055 0.000 1.403 25 I HN 0.269 nan 8.210 nan 0.000 0.484 26 L N 6.891 128.101 121.223 -0.022 0.000 2.309 26 L HA 0.506 4.847 4.340 0.002 0.000 0.282 26 L C 0.660 177.519 176.870 -0.018 0.000 1.036 26 L CA -0.710 54.120 54.840 -0.015 0.000 0.806 26 L CB 1.314 43.365 42.059 -0.012 0.000 1.220 26 L HN 0.545 nan 8.230 nan 0.000 0.429 27 R N 0.861 121.347 120.500 -0.023 0.000 2.608 27 R HA 0.263 4.604 4.340 0.002 0.000 0.255 27 R C 0.415 176.693 176.300 -0.036 0.000 1.086 27 R CA -0.809 55.272 56.100 -0.031 0.000 1.125 27 R CB 0.822 31.080 30.300 -0.069 0.000 1.193 27 R HN 0.501 nan 8.270 nan 0.000 0.553 28 Q N 0.036 119.800 119.800 -0.060 0.000 2.398 28 Q HA 0.050 4.391 4.340 0.002 0.000 0.204 28 Q C -0.005 175.947 176.000 -0.080 0.000 0.932 28 Q CA 0.661 56.374 55.803 -0.150 0.000 0.916 28 Q CB 0.335 28.731 28.738 -0.570 0.000 1.024 28 Q HN 0.593 nan 8.270 nan 0.000 0.504 29 T N 2.334 116.873 114.554 -0.025 0.000 2.908 29 T HA 0.134 4.485 4.350 0.002 0.000 0.301 29 T C 0.542 175.263 174.700 0.035 0.000 1.019 29 T CA 0.235 62.335 62.100 0.001 0.000 1.152 29 T CB 0.354 69.206 68.868 -0.026 0.000 0.966 29 T HN 0.059 nan 8.240 nan 0.000 0.540 30 L N 3.235 124.499 121.223 0.068 0.000 2.357 30 L HA 0.378 4.719 4.340 0.002 0.000 0.273 30 L C 0.276 177.284 176.870 0.230 0.000 1.080 30 L CA -1.336 53.560 54.840 0.095 0.000 0.803 30 L CB 0.504 42.586 42.059 0.039 0.000 1.174 30 L HN 0.358 nan 8.230 nan 0.000 0.443 31 L N 1.240 122.573 121.223 0.184 0.000 2.503 31 L HA -0.086 4.256 4.340 0.002 0.000 0.287 31 L C 1.849 178.762 176.870 0.072 0.000 1.252 31 L CA 0.853 55.814 54.840 0.202 0.000 0.835 31 L CB 0.308 42.432 42.059 0.107 0.000 1.099 31 L HN 0.841 nan 8.230 nan 0.000 0.516 32 T N -2.434 112.078 114.554 -0.069 0.000 2.929 32 T HA -0.148 4.203 4.350 0.002 0.000 0.271 32 T C 0.883 175.539 174.700 -0.074 0.000 1.085 32 T CA 1.023 63.022 62.100 -0.168 0.000 1.125 32 T CB -0.444 68.282 68.868 -0.235 0.000 0.874 32 T HN 0.691 nan 8.240 nan 0.000 0.494 33 D N 0.406 120.785 120.400 -0.035 0.000 2.325 33 D HA 0.158 4.799 4.640 0.002 0.000 0.225 33 D C 0.699 176.985 176.300 -0.023 0.000 1.096 33 D CA 0.160 54.145 54.000 -0.026 0.000 0.844 33 D CB -0.564 40.228 40.800 -0.014 0.000 0.925 33 D HN 0.320 nan 8.370 nan 0.000 0.513 34 S N -1.302 114.386 115.700 -0.020 0.000 3.358 34 S HA -0.271 4.200 4.470 0.002 0.000 0.309 34 S C 1.454 176.049 174.600 -0.008 0.000 1.247 34 S CA 0.939 59.129 58.200 -0.017 0.000 0.961 34 S CB -2.210 60.969 63.200 -0.035 0.000 1.074 34 S HN 0.665 nan 8.310 nan 0.000 0.625 35 S N 0.750 116.450 115.700 -0.000 0.000 2.428 35 S HA 0.057 4.528 4.470 0.002 0.000 0.230 35 S C 0.591 175.192 174.600 0.001 0.000 1.014 35 S CA 0.615 58.814 58.200 -0.002 0.000 0.957 35 S CB -0.138 63.061 63.200 -0.001 0.000 0.784 35 S HN 0.966 nan 8.310 nan 0.000 0.499 36 R N -0.978 119.528 120.500 0.010 0.000 2.774 36 R HA 0.447 4.788 4.340 0.002 0.000 0.279 36 R C -1.684 174.630 176.300 0.023 0.000 1.022 36 R CA -1.176 54.930 56.100 0.010 0.000 0.855 36 R CB 0.583 30.887 30.300 0.006 0.000 1.279 36 R HN -0.030 nan 8.270 nan 0.000 0.485 37 R N 0.881 121.391 120.500 0.016 0.000 2.643 37 R HA 0.057 4.398 4.340 0.002 0.000 0.270 37 R C -0.203 176.119 176.300 0.036 0.000 1.061 37 R CA -0.164 55.949 56.100 0.021 0.000 1.107 37 R CB 0.563 30.865 30.300 0.003 0.000 0.999 37 R HN 0.537 nan 8.270 nan 0.000 0.460 38 E N 1.969 122.201 120.200 0.053 0.000 2.373 38 E HA -0.041 4.310 4.350 0.002 0.000 0.267 38 E C -0.553 176.076 176.600 0.048 0.000 1.032 38 E CA -0.433 56.011 56.400 0.073 0.000 0.889 38 E CB 0.614 30.372 29.700 0.097 0.000 0.984 38 E HN 0.520 nan 8.360 nan 0.000 0.425 39 N N 2.581 121.316 118.700 0.058 0.000 2.476 39 N HA 0.060 4.801 4.740 0.002 0.000 0.275 39 N C -0.012 175.542 175.510 0.073 0.000 1.190 39 N CA -0.393 52.681 53.050 0.039 0.000 0.977 39 N CB 0.909 39.406 38.487 0.017 0.000 1.200 39 N HN 0.289 nan 8.380 nan 0.000 0.515 40 D N -0.108 120.314 120.400 0.036 0.000 2.144 40 D HA -0.063 4.578 4.640 0.002 0.000 0.200 40 D C 1.727 178.091 176.300 0.107 0.000 0.978 40 D CA 1.596 55.627 54.000 0.051 0.000 0.833 40 D CB -0.527 40.253 40.800 -0.032 0.000 0.961 40 D HN 0.692 nan 8.370 nan 0.000 0.470 41 A N 1.322 124.184 122.820 0.069 0.000 1.873 41 A HA -0.191 4.130 4.320 0.002 0.000 0.215 41 A C 2.040 179.726 177.584 0.170 0.000 1.186 41 A CA 1.785 53.874 52.037 0.086 0.000 0.616 41 A CB -0.626 18.393 19.000 0.031 0.000 0.823 41 A HN 0.424 nan 8.150 nan 0.000 0.442 42 E N -0.973 119.324 120.200 0.162 0.000 2.208 42 E HA -0.257 4.094 4.350 0.002 0.000 0.193 42 E C 1.763 178.584 176.600 0.368 0.000 0.988 42 E CA 1.385 57.925 56.400 0.234 0.000 0.828 42 E CB -0.583 29.190 29.700 0.122 0.000 0.763 42 E HN 0.801 nan 8.360 nan 0.000 0.478 43 H N 1.244 120.438 119.070 0.207 0.000 2.321 43 H HA -0.009 4.548 4.556 0.002 0.000 0.300 43 H C 2.003 177.461 175.328 0.216 0.000 1.087 43 H CA 2.375 58.540 56.048 0.194 0.000 1.319 43 H CB -0.069 29.762 29.762 0.114 0.000 1.379 43 H HN 0.070 nan 8.280 nan 0.000 0.501 44 S N -0.488 115.361 115.700 0.249 0.000 2.368 44 S HA -0.162 4.309 4.470 0.002 0.000 0.225 44 S C 1.752 176.440 174.600 0.147 0.000 1.030 44 S CA 0.980 59.298 58.200 0.196 0.000 0.999 44 S CB -0.602 62.731 63.200 0.221 0.000 0.844 44 S HN 0.681 nan 8.310 nan 0.000 0.459 45 W N 2.083 123.427 121.300 0.073 0.000 2.318 45 W HA -0.250 4.411 4.660 0.002 0.000 0.313 45 W C 2.120 178.702 176.519 0.104 0.000 1.221 45 W CA 2.002 59.393 57.345 0.077 0.000 1.266 45 W CB -0.915 28.576 29.460 0.051 0.000 1.150 45 W HN 0.474 nan 8.180 nan 0.000 0.496 46 H N -0.183 118.738 119.070 -0.247 0.000 2.357 46 H HA -0.179 4.378 4.556 0.002 0.000 0.301 46 H C 2.317 177.345 175.328 -0.500 0.000 1.082 46 H CA 2.111 57.799 56.048 -0.600 0.000 1.342 46 H CB -0.209 29.463 29.762 -0.151 0.000 1.389 46 H HN 0.348 nan 8.280 nan 0.000 0.511 47 I N -1.821 118.565 120.570 -0.307 0.000 2.500 47 I HA 0.033 4.205 4.170 0.002 0.000 0.252 47 I C 2.485 178.446 176.117 -0.260 0.000 1.142 47 I CA 1.120 62.214 61.300 -0.342 0.000 1.451 47 I CB -0.401 37.363 38.000 -0.393 0.000 1.093 47 I HN 0.140 nan 8.210 nan 0.000 0.430 48 A N 1.370 124.071 122.820 -0.198 0.000 1.933 48 A HA -0.026 4.295 4.320 0.002 0.000 0.218 48 A C 1.667 179.188 177.584 -0.104 0.000 1.175 48 A CA 1.707 53.661 52.037 -0.138 0.000 0.628 48 A CB -1.162 17.827 19.000 -0.019 0.000 0.814 48 A HN 0.545 nan 8.150 nan 0.000 0.444 52 F N 1.529 121.502 119.950 0.039 0.000 2.146 52 F HA 0.061 4.589 4.527 0.002 0.000 0.298 52 F C 2.127 177.946 175.800 0.031 0.000 1.096 52 F CA 1.905 59.924 58.000 0.032 0.000 1.275 52 F CB -0.421 38.583 39.000 0.007 0.000 1.008 52 F HN 0.180 nan 8.300 nan 0.000 0.480 53 L N -0.639 120.705 121.223 0.202 0.000 2.131 53 L HA -0.163 4.178 4.340 0.002 0.000 0.210 53 L C 1.609 178.559 176.870 0.133 0.000 1.092 53 L CA 1.089 56.007 54.840 0.130 0.000 0.759 53 L CB -0.472 41.637 42.059 0.084 0.000 0.903 53 L HN 0.148 nan 8.230 nan 0.000 0.435 54 L N -1.001 120.325 121.223 0.172 0.000 2.818 54 L HA 0.233 4.574 4.340 0.002 0.000 0.243 54 L C 2.237 179.293 176.870 0.310 0.000 1.185 54 L CA -0.224 54.799 54.840 0.305 0.000 0.988 54 L CB -0.132 42.099 42.059 0.286 0.000 1.292 54 L HN 0.079 nan 8.230 nan 0.000 0.519 55 A N 1.233 124.140 122.820 0.145 0.000 1.986 55 A HA -0.236 4.085 4.320 0.002 0.000 0.220 55 A C 2.215 179.694 177.584 -0.175 0.000 1.171 55 A CA 2.006 54.044 52.037 0.003 0.000 0.640 55 A CB -0.313 18.686 19.000 -0.001 0.000 0.811 55 A HN 0.672 nan 8.150 nan 0.000 0.451 56 E N -1.525 118.514 120.200 -0.268 0.000 2.338 56 E HA -0.203 4.149 4.350 0.002 0.000 0.197 56 E C 1.057 177.372 176.600 -0.474 0.000 1.007 56 E CA 1.158 57.307 56.400 -0.417 0.000 0.849 56 E CB -0.439 28.938 29.700 -0.538 0.000 0.774 56 E HN 0.753 nan 8.360 nan 0.000 0.506 57 Y N 1.217 121.505 120.300 -0.020 0.000 2.490 57 Y HA 0.345 4.896 4.550 0.002 0.000 0.281 57 Y C 1.206 177.062 175.900 -0.074 0.000 1.174 57 Y CA 0.019 58.129 58.100 0.016 0.000 1.295 57 Y CB 0.015 38.543 38.460 0.113 0.000 1.062 57 Y HN 0.093 nan 8.280 nan 0.000 0.522 58 A N 0.373 122.983 122.820 -0.350 0.000 2.322 58 A HA 0.123 4.444 4.320 0.002 0.000 0.269 58 A C 0.167 177.530 177.584 -0.367 0.000 1.094 58 A CA -0.600 50.959 52.037 -0.797 0.000 0.807 58 A CB 0.114 18.164 19.000 -1.582 0.000 1.047 58 A HN 0.272 nan 8.150 nan 0.000 0.487 59 D N 1.066 121.305 120.400 -0.268 0.000 2.400 59 D HA 0.223 4.864 4.640 0.002 0.000 0.238 59 D C 1.566 177.767 176.300 -0.165 0.000 1.157 59 D CA 0.824 54.735 54.000 -0.149 0.000 0.889 59 D CB 0.828 41.574 40.800 -0.089 0.000 1.199 59 D HN 0.698 nan 8.370 nan 0.000 0.436 60 E N 2.628 122.760 120.200 -0.113 0.000 2.130 60 E HA -0.196 4.155 4.350 0.002 0.000 0.196 60 E C 1.886 178.430 176.600 -0.094 0.000 0.998 60 E CA 1.897 58.238 56.400 -0.100 0.000 0.806 60 E CB -0.659 28.999 29.700 -0.070 0.000 0.738 60 E HN 0.637 nan 8.360 nan 0.000 0.459 61 A N 0.432 123.202 122.820 -0.084 0.000 2.168 61 A HA 0.325 4.646 4.320 0.002 0.000 0.215 61 A C 1.736 179.274 177.584 -0.078 0.000 1.152 61 A CA 0.834 52.831 52.037 -0.067 0.000 0.716 61 A CB -0.847 18.123 19.000 -0.050 0.000 0.794 61 A HN 1.038 nan 8.150 nan 0.000 0.465 62 V N -1.191 118.653 119.914 -0.118 0.000 2.637 62 V HA 0.267 4.389 4.120 0.002 0.000 0.296 62 V C -0.352 175.680 176.094 -0.103 0.000 1.046 62 V CA -0.473 61.754 62.300 -0.123 0.000 1.066 62 V CB 0.635 32.325 31.823 -0.222 0.000 0.968 62 V HN 0.439 nan 8.190 nan 0.000 0.483 63 Q N 3.904 123.667 119.800 -0.063 0.000 2.421 63 Q HA 0.347 4.688 4.340 0.002 0.000 0.242 63 Q C 0.545 176.517 176.000 -0.047 0.000 1.024 63 Q CA -0.497 55.280 55.803 -0.044 0.000 0.891 63 Q CB 1.759 30.482 28.738 -0.025 0.000 1.222 63 Q HN 0.924 nan 8.270 nan 0.000 0.483 64 I N 2.428 122.961 120.570 -0.062 0.000 2.286 64 I HA -0.152 4.019 4.170 0.002 0.000 0.248 64 I C 1.887 177.897 176.117 -0.179 0.000 1.115 64 I CA 1.645 62.875 61.300 -0.117 0.000 1.392 64 I CB -0.151 37.781 38.000 -0.113 0.000 1.065 64 I HN 0.789 nan 8.210 nan 0.000 0.418 65 G N -0.302 108.488 108.800 -0.016 0.000 2.422 65 G HA2 -0.292 3.669 3.960 0.002 0.000 0.218 65 G HA3 -0.292 3.669 3.960 0.002 0.000 0.218 65 G C 1.888 176.800 174.900 0.019 0.000 1.146 65 G CA 0.793 45.937 45.100 0.073 0.000 0.769 65 G HN 0.363 nan 8.290 nan 0.000 0.547 66 R N -0.187 120.312 120.500 -0.001 0.000 2.073 66 R HA 0.021 4.362 4.340 0.002 0.000 0.229 66 R C 2.605 178.899 176.300 -0.011 0.000 1.120 66 R CA 1.076 57.173 56.100 -0.005 0.000 0.967 66 R CB -0.326 29.967 30.300 -0.012 0.000 0.862 66 R HN 0.214 nan 8.270 nan 0.000 0.436 67 V N 1.250 121.148 119.914 -0.026 0.000 2.332 67 V HA -0.285 3.836 4.120 0.002 0.000 0.248 67 V C 2.479 178.531 176.094 -0.070 0.000 1.055 67 V CA 2.039 64.331 62.300 -0.014 0.000 1.038 67 V CB -0.804 31.045 31.823 0.044 0.000 0.651 67 V HN 0.563 nan 8.190 nan 0.000 0.450 68 A N -0.089 122.631 122.820 -0.166 0.000 1.883 68 A HA -0.189 4.132 4.320 0.002 0.000 0.217 68 A C 1.823 179.416 177.584 0.015 0.000 1.186 68 A CA 1.403 53.347 52.037 -0.154 0.000 0.624 68 A CB -0.416 18.427 19.000 -0.262 0.000 0.822 68 A HN 0.553 nan 8.150 nan 0.000 0.444 72 L N 1.226 122.543 121.223 0.157 0.000 2.131 72 L HA -0.154 4.187 4.340 0.002 0.000 0.210 72 L C 2.198 179.186 176.870 0.197 0.000 1.092 72 L CA 1.926 56.876 54.840 0.183 0.000 0.759 72 L CB -0.261 41.909 42.059 0.185 0.000 0.903 72 L HN 0.488 nan 8.230 nan 0.000 0.435 73 I N -4.236 116.479 120.570 0.241 0.000 3.968 73 I HA -0.049 4.122 4.170 0.002 0.000 0.328 73 I C 2.391 178.647 176.117 0.231 0.000 1.290 73 I CA 0.350 61.825 61.300 0.292 0.000 1.163 73 I CB -0.877 37.414 38.000 0.486 0.000 1.024 73 I HN 0.154 nan 8.210 nan 0.000 0.413 74 H N 0.239 119.344 119.070 0.059 0.000 2.456 74 H HA -0.078 4.480 4.556 0.002 0.000 0.296 74 H C 0.259 175.644 175.328 0.095 0.000 1.079 74 H CA 1.633 57.680 56.048 -0.003 0.000 1.322 74 H CB -0.279 29.056 29.762 -0.711 0.000 1.388 74 H HN 0.345 nan 8.280 nan 0.000 0.538 75 D N 0.318 120.337 120.400 -0.635 0.000 2.395 75 D HA 0.184 4.825 4.640 0.002 0.000 0.213 75 D C 2.108 178.243 176.300 -0.275 0.000 1.110 75 D CA -0.221 53.504 54.000 -0.458 0.000 0.835 75 D CB 0.191 40.675 40.800 -0.527 0.000 0.965 75 D HN 0.390 nan 8.370 nan 0.000 0.505 76 I N 0.820 121.257 120.570 -0.223 0.000 2.248 76 I HA -0.270 3.901 4.170 0.002 0.000 0.248 76 I C 2.453 178.339 176.117 -0.385 0.000 1.107 76 I CA 0.916 62.050 61.300 -0.276 0.000 1.373 76 I CB -0.208 37.653 38.000 -0.231 0.000 1.055 76 I HN 0.007 nan 8.210 nan 0.000 0.418 77 V N -1.460 118.164 119.914 -0.484 0.000 2.568 77 V HA -0.246 3.875 4.120 0.002 0.000 0.253 77 V C 1.930 177.858 176.094 -0.277 0.000 1.072 77 V CA 1.722 63.732 62.300 -0.484 0.000 1.084 77 V CB -0.987 30.419 31.823 -0.696 0.000 0.676 77 V HN 0.475 nan 8.190 nan 0.000 0.469 78 E N 0.448 120.521 120.200 -0.211 0.000 2.338 78 E HA -0.080 4.271 4.350 0.002 0.000 0.197 78 E C 2.101 178.623 176.600 -0.131 0.000 1.007 78 E CA 1.351 57.672 56.400 -0.132 0.000 0.849 78 E CB -0.319 29.321 29.700 -0.100 0.000 0.774 78 E HN 0.675 nan 8.360 nan 0.000 0.506 79 I N 1.730 122.198 120.570 -0.170 0.000 2.145 79 I HA -0.323 3.848 4.170 0.002 0.000 0.244 79 I C 1.676 177.717 176.117 -0.125 0.000 1.075 79 I CA 1.412 62.619 61.300 -0.155 0.000 1.332 79 I CB -0.118 37.763 38.000 -0.199 0.000 1.033 79 I HN 0.026 nan 8.210 nan 0.000 0.410 80 D N -0.022 120.298 120.400 -0.133 0.000 2.323 80 D HA 0.098 4.740 4.640 0.002 0.000 0.218 80 D C 2.053 178.311 176.300 -0.070 0.000 0.973 80 D CA 1.091 55.033 54.000 -0.098 0.000 0.890 80 D CB -0.019 40.720 40.800 -0.102 0.000 1.011 80 D HN 0.271 nan 8.370 nan 0.000 0.499 81 A N 0.333 123.109 122.820 -0.075 0.000 2.132 81 A HA 0.488 4.809 4.320 0.002 0.000 0.213 81 A C 1.312 178.884 177.584 -0.021 0.000 1.154 81 A CA 1.063 53.079 52.037 -0.036 0.000 0.753 81 A CB -0.372 18.615 19.000 -0.023 0.000 0.826 81 A HN 0.286 nan 8.150 nan 0.000 0.469 82 G N -0.469 108.310 108.800 -0.035 0.000 2.855 82 G HA2 -0.115 3.847 3.960 0.002 0.000 0.352 82 G HA3 -0.115 3.847 3.960 0.002 0.000 0.352 82 G C -0.604 174.291 174.900 -0.008 0.000 1.415 82 G CA 0.005 45.092 45.100 -0.022 0.000 0.871 82 G HN 0.681 nan 8.290 nan 0.000 0.543 83 D N -0.810 119.590 120.400 -0.000 0.000 2.225 83 D HA 0.648 5.289 4.640 0.002 0.000 0.249 83 D C 0.317 176.645 176.300 0.046 0.000 1.052 83 D CA 0.243 54.253 54.000 0.016 0.000 0.909 83 D CB 0.980 41.783 40.800 0.006 0.000 1.186 83 D HN 0.464 nan 8.370 nan 0.000 0.431 84 T N 3.537 118.128 114.554 0.062 0.000 2.809 84 T HA 0.219 4.570 4.350 0.002 0.000 0.284 84 T C -0.517 174.251 174.700 0.115 0.000 0.992 84 T CA -0.509 61.643 62.100 0.086 0.000 0.957 84 T CB 0.229 69.136 68.868 0.065 0.000 0.942 84 T HN 0.260 nan 8.240 nan 0.000 0.439 85 F N 3.807 123.739 119.950 -0.031 0.000 2.529 85 F HA 0.216 4.744 4.527 0.002 0.000 0.365 85 F C 1.336 177.089 175.800 -0.078 0.000 1.102 85 F CA -1.374 56.582 58.000 -0.073 0.000 1.271 85 F CB 0.330 39.275 39.000 -0.092 0.000 1.120 85 F HN 0.572 nan 8.300 nan 0.000 0.579 86 I N 4.976 125.125 120.570 -0.701 0.000 2.335 86 I HA -0.292 3.879 4.170 0.002 0.000 0.251 86 I C 1.989 177.681 176.117 -0.708 0.000 1.129 86 I CA 1.749 62.654 61.300 -0.659 0.000 1.402 86 I CB -0.533 37.036 38.000 -0.718 0.000 1.069 86 I HN 0.606 nan 8.210 nan 0.000 0.424 87 H N -0.798 117.824 119.070 -0.747 0.000 2.539 87 H HA 0.160 4.717 4.556 0.002 0.000 0.269 87 H C 0.169 175.469 175.328 -0.047 0.000 0.980 87 H CA 0.181 56.034 56.048 -0.326 0.000 1.152 87 H CB -0.468 29.131 29.762 -0.270 0.000 1.407 87 H HN 0.311 nan 8.280 nan 0.000 0.564 88 D N 1.297 121.749 120.400 0.087 0.000 2.453 88 D HA 0.119 4.760 4.640 0.002 0.000 0.223 88 D C 1.378 177.734 176.300 0.093 0.000 1.183 88 D CA 0.299 54.405 54.000 0.177 0.000 0.933 88 D CB 0.470 41.416 40.800 0.243 0.000 1.038 88 D HN 0.462 nan 8.370 nan 0.000 0.513 89 E N 3.359 123.611 120.200 0.087 0.000 2.033 89 E HA -0.117 4.235 4.350 0.002 0.000 0.199 89 E C 1.302 177.935 176.600 0.056 0.000 1.011 89 E CA 1.481 57.917 56.400 0.060 0.000 0.815 89 E CB -0.860 28.875 29.700 0.058 0.000 0.755 89 E HN 0.742 nan 8.360 nan 0.000 0.451 95 K N 0.471 120.907 120.400 0.060 0.000 2.026 95 K HA -0.160 4.161 4.320 0.002 0.000 0.208 95 K C 2.536 179.199 176.600 0.106 0.000 1.048 95 K CA 2.333 58.666 56.287 0.077 0.000 0.929 95 K CB -0.227 32.320 32.500 0.078 0.000 0.713 95 K HN 0.540 nan 8.250 nan 0.000 0.439 96 E N 1.003 121.263 120.200 0.100 0.000 2.070 96 E HA -0.232 4.120 4.350 0.002 0.000 0.197 96 E C 1.764 178.444 176.600 0.132 0.000 1.004 96 E CA 1.992 58.466 56.400 0.123 0.000 0.805 96 E CB -1.120 28.630 29.700 0.082 0.000 0.744 96 E HN 0.541 nan 8.360 nan 0.000 0.451 97 E N -0.162 120.094 120.200 0.094 0.000 2.072 97 E HA -0.150 4.201 4.350 0.002 0.000 0.191 97 E C 2.392 179.041 176.600 0.081 0.000 0.985 97 E CA 1.276 57.726 56.400 0.084 0.000 0.801 97 E CB -0.338 29.398 29.700 0.059 0.000 0.750 97 E HN 0.682 nan 8.360 nan 0.000 0.452 98 R N -0.140 120.402 120.500 0.070 0.000 2.092 98 R HA -0.040 4.301 4.340 0.002 0.000 0.231 98 R C 2.730 179.058 176.300 0.048 0.000 1.119 98 R CA 1.814 57.943 56.100 0.047 0.000 0.970 98 R CB -0.184 30.136 30.300 0.033 0.000 0.864 98 R HN 0.470 nan 8.270 nan 0.000 0.440 99 E N -0.083 120.177 120.200 0.101 0.000 2.072 99 E HA -0.185 4.167 4.350 0.002 0.000 0.190 99 E C 2.041 178.727 176.600 0.143 0.000 0.982 99 E CA 0.669 57.134 56.400 0.109 0.000 0.803 99 E CB -0.037 29.849 29.700 0.310 0.000 0.755 99 E HN 0.223 nan 8.360 nan 0.000 0.453 100 R N 1.357 122.010 120.500 0.255 0.000 2.083 100 R HA -0.202 4.139 4.340 0.002 0.000 0.237 100 R C 2.556 178.941 176.300 0.142 0.000 1.137 100 R CA 2.323 58.582 56.100 0.264 0.000 0.951 100 R CB -0.204 30.221 30.300 0.210 0.000 0.851 100 R HN 0.027 nan 8.270 nan 0.000 0.434 101 K N 0.348 120.798 120.400 0.083 0.000 2.097 101 K HA 0.000 4.321 4.320 0.002 0.000 0.206 101 K C 2.118 178.716 176.600 -0.003 0.000 1.049 101 K CA 1.517 57.830 56.287 0.042 0.000 0.933 101 K CB -1.069 31.448 32.500 0.029 0.000 0.717 101 K HN 0.528 nan 8.250 nan 0.000 0.442 102 A N 1.135 123.926 122.820 -0.048 0.000 1.877 102 A HA 0.206 4.527 4.320 0.002 0.000 0.216 102 A C 2.818 180.290 177.584 -0.187 0.000 1.186 102 A CA 2.292 54.248 52.037 -0.135 0.000 0.620 102 A CB -0.985 17.902 19.000 -0.189 0.000 0.822 102 A HN 0.945 nan 8.150 nan 0.000 0.443 103 A N -0.074 122.638 122.820 -0.179 0.000 1.883 103 A HA 0.068 4.389 4.320 0.002 0.000 0.217 103 A C 2.541 180.200 177.584 0.124 0.000 1.186 103 A CA 2.492 54.501 52.037 -0.047 0.000 0.624 103 A CB -1.165 17.915 19.000 0.133 0.000 0.822 103 A HN 1.171 nan 8.150 nan 0.000 0.444 104 A N -0.612 122.274 122.820 0.111 0.000 1.908 104 A HA -0.200 4.121 4.320 0.002 0.000 0.218 104 A C 2.292 179.915 177.584 0.065 0.000 1.181 104 A CA 1.904 54.008 52.037 0.112 0.000 0.627 104 A CB -0.480 18.575 19.000 0.092 0.000 0.818 104 A HN 0.579 nan 8.150 nan 0.000 0.445 105 R N -0.747 119.758 120.500 0.009 0.000 2.062 105 R HA 0.045 4.386 4.340 0.002 0.000 0.229 105 R C 2.019 178.308 176.300 -0.019 0.000 1.128 105 R CA 1.260 57.355 56.100 -0.008 0.000 0.960 105 R CB -0.291 29.988 30.300 -0.035 0.000 0.855 105 R HN 0.503 nan 8.270 nan 0.000 0.432 106 L N -0.379 120.782 121.223 -0.102 0.000 2.034 106 L HA -0.063 4.278 4.340 0.002 0.000 0.203 106 L C 2.179 179.067 176.870 0.030 0.000 1.074 106 L CA 1.043 55.802 54.840 -0.135 0.000 0.748 106 L CB -0.456 41.369 42.059 -0.390 0.000 0.905 106 L HN 0.114 nan 8.230 nan 0.000 0.439 107 F N 0.292 120.330 119.950 0.145 0.000 2.269 107 F HA -0.096 4.433 4.527 0.002 0.000 0.301 107 F C 2.397 178.187 175.800 -0.017 0.000 1.082 107 F CA 1.034 59.047 58.000 0.021 0.000 1.360 107 F CB -1.436 37.584 39.000 0.033 0.000 1.041 107 F HN 0.037 nan 8.300 nan 0.000 0.512 108 G N -0.109 108.787 108.800 0.161 0.000 2.509 108 G HA2 -0.137 3.824 3.960 0.002 0.000 0.218 108 G HA3 -0.137 3.824 3.960 0.002 0.000 0.218 108 G C 1.716 176.662 174.900 0.077 0.000 1.124 108 G CA 0.315 45.477 45.100 0.103 0.000 0.776 108 G HN 0.355 nan 8.290 nan 0.000 0.547 109 L N -0.248 121.036 121.223 0.101 0.000 2.201 109 L HA 0.119 4.460 4.340 0.002 0.000 0.212 109 L C 1.405 178.309 176.870 0.056 0.000 1.105 109 L CA 0.016 54.920 54.840 0.106 0.000 0.775 109 L CB -0.371 41.808 42.059 0.200 0.000 0.913 109 L HN 0.146 nan 8.230 nan 0.000 0.440 110 L N -0.111 121.094 121.223 -0.030 0.000 2.472 110 L HA 0.150 4.491 4.340 0.002 0.000 0.260 110 L C -1.844 175.005 176.870 -0.034 0.000 1.209 110 L CA -1.915 52.857 54.840 -0.113 0.000 0.817 110 L CB -0.253 41.635 42.059 -0.285 0.000 1.106 110 L HN -0.175 nan 8.230 nan 0.000 0.479 111 P HA 0.023 nan 4.420 nan 0.000 0.268 111 P C -2.190 175.112 177.300 0.005 0.000 1.208 111 P CA -1.041 62.054 63.100 -0.007 0.000 0.777 111 P CB -0.116 31.577 31.700 -0.012 0.000 0.875 112 P HA -0.232 nan 4.420 nan 0.000 0.216 112 P C 1.176 178.490 177.300 0.024 0.000 1.153 112 P CA 1.711 64.826 63.100 0.026 0.000 0.858 112 P CB -0.244 31.473 31.700 0.029 0.000 0.789 113 D N -0.296 120.116 120.400 0.019 0.000 2.097 113 D HA -0.217 4.424 4.640 0.002 0.000 0.195 113 D C 1.762 178.081 176.300 0.032 0.000 0.989 113 D CA 1.517 55.528 54.000 0.019 0.000 0.827 113 D CB -1.056 39.753 40.800 0.015 0.000 0.966 113 D HN 0.268 nan 8.370 nan 0.000 0.456 114 Q N 0.141 119.971 119.800 0.049 0.000 2.187 114 Q HA 0.123 4.464 4.340 0.002 0.000 0.199 114 Q C 2.414 178.483 176.000 0.115 0.000 0.957 114 Q CA 0.997 56.874 55.803 0.124 0.000 0.857 114 Q CB -0.090 28.698 28.738 0.083 0.000 0.929 114 Q HN 0.412 nan 8.270 nan 0.000 0.453 115 A N 1.383 124.226 122.820 0.038 0.000 1.883 115 A HA -0.207 4.114 4.320 0.002 0.000 0.217 115 A C 2.287 179.898 177.584 0.044 0.000 1.186 115 A CA 1.845 53.918 52.037 0.059 0.000 0.624 115 A CB -0.815 18.226 19.000 0.069 0.000 0.822 115 A HN 0.402 nan 8.150 nan 0.000 0.444 116 A N -0.621 122.216 122.820 0.028 0.000 1.898 116 A HA -0.148 4.173 4.320 0.002 0.000 0.216 116 A C 2.069 179.625 177.584 -0.046 0.000 1.181 116 A CA 1.738 53.777 52.037 0.003 0.000 0.620 116 A CB -0.546 18.459 19.000 0.007 0.000 0.819 116 A HN 0.690 nan 8.150 nan 0.000 0.442 117 E N -1.296 118.873 120.200 -0.051 0.000 2.031 117 E HA -0.235 4.116 4.350 0.002 0.000 0.193 117 E C 1.790 178.218 176.600 -0.286 0.000 0.994 117 E CA 1.606 57.913 56.400 -0.155 0.000 0.800 117 E CB -0.283 29.316 29.700 -0.168 0.000 0.752 117 E HN 0.715 nan 8.360 nan 0.000 0.447 118 Y N 0.884 121.024 120.300 -0.267 0.000 2.263 118 Y HA -0.146 4.405 4.550 0.002 0.000 0.292 118 Y C 2.949 178.360 175.900 -0.815 0.000 1.130 118 Y CA 1.389 59.211 58.100 -0.464 0.000 1.179 118 Y CB -0.283 37.912 38.460 -0.442 0.000 0.998 118 Y HN 0.199 nan 8.280 nan 0.000 0.532 119 S N -0.077 115.231 115.700 -0.652 0.000 2.368 119 S HA -0.236 4.235 4.470 0.002 0.000 0.225 119 S C 2.262 176.846 174.600 -0.027 0.000 1.030 119 S CA 0.943 58.933 58.200 -0.349 0.000 0.999 119 S CB -0.894 62.316 63.200 0.018 0.000 0.844 119 S HN 0.349 nan 8.310 nan 0.000 0.459 120 A N 1.586 124.358 122.820 -0.080 0.000 1.933 120 A HA 0.116 4.437 4.320 0.002 0.000 0.218 120 A C 2.232 179.779 177.584 -0.062 0.000 1.175 120 A CA 1.467 53.469 52.037 -0.058 0.000 0.628 120 A CB -0.837 18.121 19.000 -0.070 0.000 0.814 120 A HN 0.501 nan 8.150 nan 0.000 0.444 121 L N -1.621 119.547 121.223 -0.092 0.000 2.056 121 L HA -0.095 4.246 4.340 0.002 0.000 0.207 121 L C 2.176 179.101 176.870 0.092 0.000 1.078 121 L CA 2.089 56.901 54.840 -0.046 0.000 0.749 121 L CB -0.663 41.318 42.059 -0.130 0.000 0.901 121 L HN 0.687 nan 8.230 nan 0.000 0.433 122 W N 0.038 121.322 121.300 -0.027 0.000 2.358 122 W HA -0.207 4.454 4.660 0.002 0.000 0.303 122 W C 2.346 178.964 176.519 0.165 0.000 1.208 122 W CA 1.527 58.946 57.345 0.122 0.000 1.274 122 W CB -0.342 29.217 29.460 0.165 0.000 1.138 122 W HN 0.165 nan 8.180 nan 0.000 0.515 123 Q N 0.453 120.064 119.800 -0.315 0.000 2.167 123 Q HA -0.221 4.120 4.340 0.002 0.000 0.202 123 Q C 2.099 177.924 176.000 -0.291 0.000 0.970 123 Q CA 1.981 57.465 55.803 -0.532 0.000 0.855 123 Q CB -0.580 27.967 28.738 -0.319 0.000 0.911 123 Q HN 0.632 nan 8.270 nan 0.000 0.438 124 E N -0.363 119.755 120.200 -0.136 0.000 2.077 124 E HA -0.217 4.134 4.350 0.002 0.000 0.193 124 E C 1.861 178.425 176.600 -0.059 0.000 0.989 124 E CA 0.824 57.175 56.400 -0.082 0.000 0.800 124 E CB -0.184 29.493 29.700 -0.038 0.000 0.746 124 E HN 0.327 nan 8.360 nan 0.000 0.452 125 Y N 1.781 122.017 120.300 -0.108 0.000 2.128 125 Y HA -0.237 4.314 4.550 0.002 0.000 0.284 125 Y C 2.096 177.933 175.900 -0.106 0.000 1.154 125 Y CA 2.113 60.176 58.100 -0.062 0.000 1.149 125 Y CB -0.063 38.427 38.460 0.051 0.000 0.976 125 Y HN 0.046 nan 8.280 nan 0.000 0.505 126 E N 0.238 120.303 120.200 -0.224 0.000 2.110 126 E HA -0.178 4.173 4.350 0.002 0.000 0.193 126 E C 2.339 178.770 176.600 -0.282 0.000 0.988 126 E CA 1.107 57.327 56.400 -0.299 0.000 0.804 126 E CB -0.592 28.881 29.700 -0.379 0.000 0.745 126 E HN 0.602 nan 8.360 nan 0.000 0.458 127 A N 1.360 124.033 122.820 -0.245 0.000 2.066 127 A HA -0.135 4.186 4.320 0.002 0.000 0.218 127 A C 1.034 178.516 177.584 -0.170 0.000 1.157 127 A CA 0.958 52.886 52.037 -0.182 0.000 0.670 127 A CB -0.532 18.380 19.000 -0.146 0.000 0.804 127 A HN 0.379 nan 8.150 nan 0.000 0.453 128 R N -0.951 119.424 120.500 -0.209 0.000 3.405 128 R HA -0.261 4.080 4.340 0.002 0.000 0.258 128 R C 0.061 176.292 176.300 -0.115 0.000 1.030 128 R CA 1.511 57.496 56.100 -0.191 0.000 0.691 128 R CB -2.630 27.526 30.300 -0.240 0.000 1.093 128 R HN 0.661 nan 8.270 nan 0.000 0.448 129 E N 0.506 120.650 120.200 -0.094 0.000 2.175 129 E HA -0.016 4.335 4.350 0.002 0.000 0.195 129 E C 0.759 177.330 176.600 -0.048 0.000 0.934 129 E CA 0.955 57.316 56.400 -0.066 0.000 0.870 129 E CB 0.241 29.902 29.700 -0.064 0.000 0.838 129 E HN 0.667 nan 8.360 nan 0.000 0.474 130 T N -1.284 113.243 114.554 -0.045 0.000 2.788 130 T HA 0.364 4.715 4.350 0.002 0.000 0.287 130 T C 1.291 175.982 174.700 -0.015 0.000 1.007 130 T CA -0.057 62.025 62.100 -0.030 0.000 1.005 130 T CB 1.540 70.391 68.868 -0.027 0.000 1.012 130 T HN 0.050 nan 8.240 nan 0.000 0.530 131 A N 1.100 123.913 122.820 -0.011 0.000 1.883 131 A HA -0.111 4.210 4.320 0.002 0.000 0.217 131 A C 2.059 179.661 177.584 0.031 0.000 1.186 131 A CA 1.872 53.909 52.037 0.000 0.000 0.624 131 A CB -1.137 17.849 19.000 -0.022 0.000 0.822 131 A HN 0.909 nan 8.150 nan 0.000 0.444 132 D N -0.032 120.382 120.400 0.024 0.000 2.104 132 D HA -0.068 4.573 4.640 0.002 0.000 0.194 132 D C 2.229 178.581 176.300 0.087 0.000 0.994 132 D CA 1.651 55.686 54.000 0.058 0.000 0.830 132 D CB -0.488 40.330 40.800 0.030 0.000 0.959 132 D HN 0.431 nan 8.370 nan 0.000 0.452 133 A N 0.772 123.617 122.820 0.043 0.000 1.930 133 A HA -0.160 4.161 4.320 0.002 0.000 0.217 133 A C 2.173 179.745 177.584 -0.021 0.000 1.175 133 A CA 1.131 53.179 52.037 0.017 0.000 0.627 133 A CB -0.356 18.614 19.000 -0.049 0.000 0.815 133 A HN 0.110 nan 8.150 nan 0.000 0.443 134 R N -2.144 118.358 120.500 0.003 0.000 2.075 134 R HA -0.082 4.259 4.340 0.002 0.000 0.232 134 R C 1.961 178.301 176.300 0.066 0.000 1.126 134 R CA 1.529 57.632 56.100 0.006 0.000 0.963 134 R CB -0.417 29.896 30.300 0.021 0.000 0.858 134 R HN 0.569 nan 8.270 nan 0.000 0.435 135 F N 1.313 121.240 119.950 -0.038 0.000 2.163 135 F HA -0.046 4.482 4.527 0.002 0.000 0.297 135 F C 2.260 178.042 175.800 -0.029 0.000 1.094 135 F CA 1.011 58.992 58.000 -0.032 0.000 1.290 135 F CB -0.432 38.547 39.000 -0.036 0.000 1.017 135 F HN -0.033 nan 8.300 nan 0.000 0.483 136 A N -0.198 122.622 122.820 -0.000 0.000 1.883 136 A HA -0.291 4.030 4.320 0.002 0.000 0.217 136 A C 1.953 179.519 177.584 -0.030 0.000 1.186 136 A CA 2.246 54.266 52.037 -0.030 0.000 0.624 136 A CB -1.318 17.786 19.000 0.173 0.000 0.822 136 A HN 0.469 nan 8.150 nan 0.000 0.444 137 D N -0.673 119.698 120.400 -0.047 0.000 2.144 137 D HA 0.012 4.654 4.640 0.002 0.000 0.200 137 D C 2.026 178.258 176.300 -0.113 0.000 0.978 137 D CA 1.449 55.378 54.000 -0.118 0.000 0.833 137 D CB -0.176 40.476 40.800 -0.248 0.000 0.961 137 D HN 0.353 nan 8.370 nan 0.000 0.470 138 A N -0.000 122.733 122.820 -0.145 0.000 1.902 138 A HA -0.104 4.217 4.320 0.002 0.000 0.217 138 A C 2.330 179.792 177.584 -0.202 0.000 1.181 138 A CA 1.091 53.038 52.037 -0.149 0.000 0.623 138 A CB -0.799 18.119 19.000 -0.137 0.000 0.818 138 A HN 0.356 nan 8.150 nan 0.000 0.443 139 L N -0.875 120.150 121.223 -0.330 0.000 2.056 139 L HA -0.169 4.173 4.340 0.002 0.000 0.207 139 L C 2.351 179.097 176.870 -0.207 0.000 1.078 139 L CA 1.694 56.336 54.840 -0.329 0.000 0.749 139 L CB -0.564 41.225 42.059 -0.450 0.000 0.901 139 L HN 0.414 nan 8.230 nan 0.000 0.433 140 D N -0.208 120.105 120.400 -0.144 0.000 2.178 140 D HA -0.161 4.480 4.640 0.002 0.000 0.201 140 D C 2.335 178.652 176.300 0.029 0.000 0.980 140 D CA 0.999 54.980 54.000 -0.031 0.000 0.842 140 D CB 0.218 41.045 40.800 0.045 0.000 0.948 140 D HN 0.025 nan 8.370 nan 0.000 0.472 141 R N -0.372 120.121 120.500 -0.012 0.000 2.161 141 R HA 0.021 4.362 4.340 0.002 0.000 0.213 141 R C 2.059 178.373 176.300 0.024 0.000 1.055 141 R CA 0.178 56.284 56.100 0.010 0.000 0.996 141 R CB -0.472 29.822 30.300 -0.009 0.000 0.901 141 R HN 0.292 nan 8.270 nan 0.000 0.456 142 L N 1.635 122.849 121.223 -0.015 0.000 2.072 142 L HA -0.101 4.241 4.340 0.002 0.000 0.205 142 L C 2.468 179.349 176.870 0.020 0.000 1.079 142 L CA 1.769 56.613 54.840 0.007 0.000 0.752 142 L CB -0.608 41.421 42.059 -0.051 0.000 0.906 142 L HN 0.070 nan 8.230 nan 0.000 0.436 143 Q N -0.066 119.708 119.800 -0.042 0.000 2.096 143 Q HA -0.166 4.175 4.340 0.002 0.000 0.204 143 Q C -0.451 175.567 176.000 0.030 0.000 0.982 143 Q CA 2.315 58.078 55.803 -0.066 0.000 0.850 143 Q CB -1.228 27.365 28.738 -0.241 0.000 0.901 143 Q HN 0.381 nan 8.270 nan 0.000 0.422 144 P HA -0.088 nan 4.420 nan 0.000 0.218 144 P C 1.430 178.762 177.300 0.054 0.000 1.149 144 P CA 0.988 64.114 63.100 0.043 0.000 0.817 144 P CB -0.234 31.497 31.700 0.053 0.000 0.785 145 L N -1.378 119.919 121.223 0.124 0.000 2.046 145 L HA -0.160 4.181 4.340 0.002 0.000 0.208 145 L C 2.507 179.490 176.870 0.187 0.000 1.077 145 L CA 1.351 56.313 54.840 0.202 0.000 0.747 145 L CB -1.212 41.020 42.059 0.287 0.000 0.896 145 L HN -0.056 nan 8.230 nan 0.000 0.432 146 L N -0.985 120.353 121.223 0.192 0.000 2.012 146 L HA -0.279 4.062 4.340 0.002 0.000 0.210 146 L C 2.701 179.698 176.870 0.212 0.000 1.073 146 L CA 1.479 56.447 54.840 0.213 0.000 0.748 146 L CB -0.911 41.263 42.059 0.191 0.000 0.891 146 L HN 0.381 nan 8.230 nan 0.000 0.431 147 H N -0.733 118.359 119.070 0.036 0.000 2.395 147 H HA -0.088 4.469 4.556 0.002 0.000 0.299 147 H C 2.033 177.292 175.328 -0.115 0.000 1.070 147 H CA 0.978 57.028 56.048 0.003 0.000 1.356 147 H CB 0.169 29.941 29.762 0.017 0.000 1.401 147 H HN 0.362 nan 8.280 nan 0.000 0.524 148 N N 0.689 119.275 118.700 -0.190 0.000 2.223 148 N HA -0.140 4.601 4.740 0.002 0.000 0.185 148 N C 1.785 177.082 175.510 -0.355 0.000 1.016 148 N CA 0.667 53.357 53.050 -0.599 0.000 0.863 148 N CB -0.327 37.106 38.487 -1.755 0.000 0.983 148 N HN 0.216 nan 8.380 nan 0.000 0.429 149 F N 2.381 122.236 119.950 -0.159 0.000 2.113 149 F HA -0.099 4.429 4.527 0.002 0.000 0.297 149 F C 2.243 178.029 175.800 -0.024 0.000 1.103 149 F CA 1.171 59.242 58.000 0.118 0.000 1.248 149 F CB 0.082 39.221 39.000 0.231 0.000 0.999 149 F HN -0.074 nan 8.300 nan 0.000 0.475 150 E N -0.414 119.851 120.200 0.109 0.000 2.153 150 E HA -0.173 4.179 4.350 0.002 0.000 0.194 150 E C 2.104 178.605 176.600 -0.165 0.000 0.988 150 E CA 1.734 58.130 56.400 -0.008 0.000 0.811 150 E CB -1.036 28.648 29.700 -0.027 0.000 0.746 150 E HN 0.506 nan 8.360 nan 0.000 0.466 151 T N -1.805 112.619 114.554 -0.218 0.000 3.188 151 T HA 0.131 4.482 4.350 0.002 0.000 0.250 151 T C 0.144 174.620 174.700 -0.374 0.000 1.077 151 T CA -0.049 61.912 62.100 -0.230 0.000 0.967 151 T CB -0.223 68.554 68.868 -0.152 0.000 1.006 151 T HN 0.129 nan 8.240 nan 0.000 0.552 152 E N 0.504 120.272 120.200 -0.720 0.000 2.389 152 E HA -0.174 4.177 4.350 0.002 0.000 0.243 152 E C 0.771 176.997 176.600 -0.624 0.000 1.154 152 E CA 0.291 55.902 56.400 -1.315 0.000 0.723 152 E CB -2.018 27.219 29.700 -0.772 0.000 1.261 152 E HN 0.986 nan 8.360 nan 0.000 0.390 153 G N -1.359 107.250 108.800 -0.317 0.000 2.212 153 G HA2 -0.292 3.670 3.960 0.002 0.000 0.255 153 G HA3 -0.292 3.670 3.960 0.002 0.000 0.255 153 G C 0.711 175.615 174.900 0.008 0.000 1.062 153 G CA 0.367 45.526 45.100 0.098 0.000 0.815 153 G HN 0.720 nan 8.290 nan 0.000 0.497 154 G N -1.187 107.540 108.800 -0.121 0.000 2.509 154 G HA2 0.138 4.099 3.960 0.002 0.000 0.218 154 G HA3 0.138 4.099 3.960 0.002 0.000 0.218 154 G C 1.406 176.299 174.900 -0.012 0.000 1.124 154 G CA 2.187 47.247 45.100 -0.066 0.000 0.776 154 G HN 0.650 nan 8.290 nan 0.000 0.547 155 T N -1.158 113.378 114.554 -0.031 0.000 3.038 155 T HA 0.040 4.392 4.350 0.002 0.000 0.244 155 T C 1.905 176.768 174.700 0.272 0.000 1.016 155 T CA -0.143 62.002 62.100 0.076 0.000 1.098 155 T CB -0.008 68.842 68.868 -0.031 0.000 0.954 155 T HN 0.286 nan 8.240 nan 0.000 0.469 156 W N 2.833 124.250 121.300 0.196 0.000 2.333 156 W HA 0.024 4.685 4.660 0.002 0.000 0.316 156 W C 2.163 178.774 176.519 0.154 0.000 1.215 156 W CA 0.840 58.299 57.345 0.190 0.000 1.278 156 W CB -0.815 28.732 29.460 0.144 0.000 1.154 156 W HN 0.301 nan 8.180 nan 0.000 0.486 157 K N -0.918 119.693 120.400 0.352 0.000 2.057 157 K HA -0.134 4.187 4.320 0.002 0.000 0.206 157 K C -0.119 176.556 176.600 0.125 0.000 1.050 157 K CA 1.433 57.843 56.287 0.206 0.000 0.935 157 K CB -1.672 30.921 32.500 0.156 0.000 0.715 157 K HN 0.078 nan 8.250 nan 0.000 0.439 158 P HA -0.113 nan 4.420 nan 0.000 0.222 158 P C 0.643 177.852 177.300 -0.152 0.000 1.147 158 P CA 1.120 64.183 63.100 -0.061 0.000 0.790 158 P CB 0.087 31.709 31.700 -0.130 0.000 0.780 159 H N -1.966 117.148 119.070 0.073 0.000 2.551 159 H HA 0.265 4.822 4.556 0.002 0.000 0.271 159 H C 1.202 176.619 175.328 0.149 0.000 0.984 159 H CA 0.801 56.915 56.048 0.110 0.000 1.164 159 H CB -0.035 29.824 29.762 0.161 0.000 1.437 159 H HN 0.104 nan 8.280 nan 0.000 0.550 160 G N 1.610 110.526 108.800 0.192 0.000 2.198 160 G HA2 -0.283 3.679 3.960 0.002 0.000 0.260 160 G HA3 -0.283 3.679 3.960 0.002 0.000 0.260 160 G C 0.265 175.226 174.900 0.100 0.000 1.025 160 G CA 0.419 45.593 45.100 0.124 0.000 0.769 160 G HN 0.206 nan 8.290 nan 0.000 0.507 161 V N 1.264 121.263 119.914 0.141 0.000 2.614 161 V HA 0.622 4.744 4.120 0.002 0.000 0.291 161 V C 1.115 177.137 176.094 -0.119 0.000 1.049 161 V CA 0.487 62.773 62.300 -0.023 0.000 1.038 161 V CB 1.182 33.055 31.823 0.085 0.000 0.980 161 V HN 0.781 nan 8.190 nan 0.000 0.481 162 T N 1.825 116.267 114.554 -0.186 0.000 2.940 162 T HA 0.414 4.765 4.350 0.002 0.000 0.288 162 T C 0.938 175.496 174.700 -0.236 0.000 1.045 162 T CA -0.772 61.222 62.100 -0.177 0.000 1.018 162 T CB 1.773 70.575 68.868 -0.109 0.000 1.151 162 T HN 0.495 nan 8.240 nan 0.000 0.529 163 R N 0.172 120.546 120.500 -0.210 0.000 2.091 163 R HA -0.125 4.216 4.340 0.002 0.000 0.238 163 R C 2.422 178.645 176.300 -0.129 0.000 1.136 163 R CA 1.700 57.683 56.100 -0.195 0.000 0.959 163 R CB -1.054 29.156 30.300 -0.150 0.000 0.856 163 R HN 0.838 nan 8.270 nan 0.000 0.437 164 A N 1.270 124.031 122.820 -0.098 0.000 1.908 164 A HA -0.201 4.120 4.320 0.002 0.000 0.218 164 A C 2.011 179.564 177.584 -0.052 0.000 1.181 164 A CA 1.700 53.700 52.037 -0.063 0.000 0.627 164 A CB -0.314 18.657 19.000 -0.048 0.000 0.818 164 A HN 0.353 nan 8.150 nan 0.000 0.445 165 K N -0.579 119.770 120.400 -0.084 0.000 2.057 165 K HA -0.036 4.286 4.320 0.002 0.000 0.206 165 K C 1.837 178.457 176.600 0.034 0.000 1.050 165 K CA 1.330 57.580 56.287 -0.062 0.000 0.935 165 K CB -0.312 32.036 32.500 -0.254 0.000 0.715 165 K HN 0.319 nan 8.250 nan 0.000 0.439 166 V N 2.024 121.919 119.914 -0.031 0.000 2.427 166 V HA -0.214 3.907 4.120 0.002 0.000 0.248 166 V C 1.528 177.648 176.094 0.043 0.000 1.051 166 V CA 1.757 64.090 62.300 0.055 0.000 1.048 166 V CB -0.415 31.386 31.823 -0.037 0.000 0.666 166 V HN 0.256 nan 8.190 nan 0.000 0.456 167 D N 0.044 120.442 120.400 -0.004 0.000 2.218 167 D HA -0.114 4.527 4.640 0.002 0.000 0.204 167 D C 2.311 178.617 176.300 0.011 0.000 0.976 167 D CA 0.866 54.865 54.000 -0.003 0.000 0.853 167 D CB -0.107 40.680 40.800 -0.021 0.000 0.939 167 D HN 0.304 nan 8.370 nan 0.000 0.481 168 K N -0.082 120.331 120.400 0.023 0.000 2.211 168 K HA 0.037 4.359 4.320 0.002 0.000 0.203 168 K C 2.283 178.895 176.600 0.021 0.000 1.050 168 K CA 0.262 56.563 56.287 0.022 0.000 0.945 168 K CB -0.288 32.231 32.500 0.032 0.000 0.732 168 K HN 0.341 nan 8.250 nan 0.000 0.451 169 L N -0.313 120.934 121.223 0.040 0.000 2.307 169 L HA 0.160 4.502 4.340 0.002 0.000 0.211 169 L C 2.189 179.073 176.870 0.022 0.000 1.099 169 L CA 0.522 55.377 54.840 0.026 0.000 0.816 169 L CB -0.378 41.710 42.059 0.049 0.000 0.952 169 L HN 0.130 nan 8.230 nan 0.000 0.455 170 L N 0.385 121.627 121.223 0.031 0.000 2.127 170 L HA -0.153 4.188 4.340 0.002 0.000 0.211 170 L C -0.319 176.558 176.870 0.012 0.000 1.089 170 L CA 1.325 56.182 54.840 0.027 0.000 0.757 170 L CB -1.485 40.589 42.059 0.025 0.000 0.899 170 L HN 0.225 nan 8.230 nan 0.000 0.434 171 P HA -0.128 nan 4.420 nan 0.000 0.222 171 P C 1.295 178.590 177.300 -0.009 0.000 1.147 171 P CA 1.135 64.234 63.100 -0.002 0.000 0.790 171 P CB -0.008 31.688 31.700 -0.007 0.000 0.780 172 R N -0.809 119.681 120.500 -0.016 0.000 2.115 172 R HA -0.008 4.334 4.340 0.002 0.000 0.230 172 R C 2.181 178.465 176.300 -0.026 0.000 1.111 172 R CA 1.025 57.106 56.100 -0.031 0.000 0.976 172 R CB -0.687 29.584 30.300 -0.048 0.000 0.870 172 R HN 0.255 nan 8.270 nan 0.000 0.445 173 I N 0.189 120.751 120.570 -0.013 0.000 2.202 173 I HA -0.209 3.962 4.170 0.002 0.000 0.242 173 I C 2.345 178.469 176.117 0.011 0.000 1.091 173 I CA 1.134 62.428 61.300 -0.009 0.000 1.368 173 I CB -0.245 37.757 38.000 0.004 0.000 1.058 173 I HN 0.092 nan 8.210 nan 0.000 0.410 174 E N 1.610 121.819 120.200 0.015 0.000 2.118 174 E HA -0.233 4.118 4.350 0.002 0.000 0.195 174 E C 2.109 178.725 176.600 0.028 0.000 0.992 174 E CA 1.668 58.081 56.400 0.023 0.000 0.804 174 E CB -0.151 29.558 29.700 0.015 0.000 0.741 174 E HN 0.440 nan 8.360 nan 0.000 0.458 175 A N -0.345 122.485 122.820 0.016 0.000 2.019 175 A HA -0.028 4.293 4.320 0.002 0.000 0.219 175 A C 2.289 179.899 177.584 0.044 0.000 1.164 175 A CA 1.642 53.689 52.037 0.016 0.000 0.644 175 A CB -0.795 18.201 19.000 -0.006 0.000 0.805 175 A HN 0.403 nan 8.150 nan 0.000 0.449 176 G N -2.077 106.765 108.800 0.070 0.000 2.545 176 G HA2 0.333 4.294 3.960 0.002 0.000 0.212 176 G HA3 0.333 4.294 3.960 0.002 0.000 0.212 176 G C 0.410 175.460 174.900 0.250 0.000 1.144 176 G CA 0.985 46.187 45.100 0.171 0.000 0.813 176 G HN 0.791 nan 8.290 nan 0.000 0.531 177 S N -0.945 114.855 115.700 0.166 0.000 2.616 177 S HA 0.313 4.784 4.470 0.002 0.000 0.276 177 S C 0.562 175.219 174.600 0.094 0.000 1.159 177 S CA -0.584 57.717 58.200 0.169 0.000 1.000 177 S CB 1.164 64.520 63.200 0.259 0.000 1.117 177 S HN 0.160 nan 8.310 nan 0.000 0.464 178 K N 2.206 122.652 120.400 0.076 0.000 2.097 178 K HA -0.128 4.193 4.320 0.002 0.000 0.206 178 K C 2.102 178.728 176.600 0.044 0.000 1.049 178 K CA 1.278 57.596 56.287 0.051 0.000 0.933 178 K CB -0.134 32.392 32.500 0.043 0.000 0.717 178 K HN 0.481 nan 8.250 nan 0.000 0.442 179 R N 1.586 122.118 120.500 0.054 0.000 2.066 179 R HA -0.045 4.296 4.340 0.002 0.000 0.232 179 R C 1.977 178.248 176.300 -0.048 0.000 1.131 179 R CA 1.296 57.400 56.100 0.006 0.000 0.955 179 R CB -0.529 29.775 30.300 0.006 0.000 0.851 179 R HN 0.129 nan 8.270 nan 0.000 0.432 180 L N -0.700 120.487 121.223 -0.060 0.000 2.141 180 L HA 0.039 4.381 4.340 0.002 0.000 0.209 180 L C 2.390 179.281 176.870 0.034 0.000 1.094 180 L CA 1.260 56.064 54.840 -0.060 0.000 0.763 180 L CB -0.842 41.172 42.059 -0.075 0.000 0.908 180 L HN 0.464 nan 8.230 nan 0.000 0.437 181 G N -0.072 108.748 108.800 0.033 0.000 2.418 181 G HA2 -0.250 3.711 3.960 0.002 0.000 0.217 181 G HA3 -0.250 3.711 3.960 0.002 0.000 0.217 181 G C 1.798 176.719 174.900 0.036 0.000 1.158 181 G CA 0.824 45.946 45.100 0.035 0.000 0.771 181 G HN 0.451 nan 8.290 nan 0.000 0.545 182 A N -0.069 122.771 122.820 0.033 0.000 1.902 182 A HA -0.051 4.270 4.320 0.002 0.000 0.217 182 A C 2.190 179.786 177.584 0.020 0.000 1.181 182 A CA 1.714 53.764 52.037 0.021 0.000 0.623 182 A CB -0.697 18.316 19.000 0.021 0.000 0.818 182 A HN 0.483 nan 8.150 nan 0.000 0.443 183 Y N 0.588 120.845 120.300 -0.072 0.000 2.128 183 Y HA -0.148 4.403 4.550 0.002 0.000 0.284 183 Y C 2.689 178.550 175.900 -0.066 0.000 1.154 183 Y CA 1.607 59.655 58.100 -0.086 0.000 1.149 183 Y CB -0.484 37.900 38.460 -0.127 0.000 0.976 183 Y HN 0.318 nan 8.280 nan 0.000 0.505 184 A N 0.637 123.511 122.820 0.091 0.000 1.883 184 A HA -0.215 4.107 4.320 0.002 0.000 0.217 184 A C 2.289 179.857 177.584 -0.027 0.000 1.186 184 A CA 1.936 54.001 52.037 0.047 0.000 0.624 184 A CB -0.685 18.372 19.000 0.094 0.000 0.822 184 A HN 0.549 nan 8.150 nan 0.000 0.444 185 R N -0.634 119.850 120.500 -0.027 0.000 2.091 185 R HA -0.111 4.230 4.340 0.002 0.000 0.238 185 R C 2.461 178.713 176.300 -0.080 0.000 1.136 185 R CA 1.256 57.334 56.100 -0.037 0.000 0.959 185 R CB -0.479 29.805 30.300 -0.026 0.000 0.856 185 R HN 0.527 nan 8.270 nan 0.000 0.437 186 A N 1.087 123.824 122.820 -0.138 0.000 1.930 186 A HA -0.138 4.183 4.320 0.002 0.000 0.217 186 A C 2.084 179.534 177.584 -0.222 0.000 1.175 186 A CA 0.917 52.849 52.037 -0.176 0.000 0.627 186 A CB -0.378 18.491 19.000 -0.218 0.000 0.815 186 A HN 0.216 nan 8.150 nan 0.000 0.443 187 L N -0.204 120.821 121.223 -0.330 0.000 2.017 187 L HA -0.107 4.234 4.340 0.002 0.000 0.208 187 L C 2.400 179.267 176.870 -0.005 0.000 1.073 187 L CA 1.798 56.446 54.840 -0.321 0.000 0.745 187 L CB -0.355 41.479 42.059 -0.374 0.000 0.894 187 L HN 0.159 nan 8.230 nan 0.000 0.432 188 V N -0.360 119.573 119.914 0.032 0.000 2.427 188 V HA -0.250 3.871 4.120 0.002 0.000 0.248 188 V C 2.213 178.307 176.094 -0.000 0.000 1.051 188 V CA 1.711 64.049 62.300 0.064 0.000 1.048 188 V CB -0.772 31.061 31.823 0.018 0.000 0.666 188 V HN 0.442 nan 8.190 nan 0.000 0.456 189 D N -0.022 120.361 120.400 -0.028 0.000 2.116 189 D HA -0.215 4.426 4.640 0.002 0.000 0.193 189 D C 2.187 178.477 176.300 -0.017 0.000 0.998 189 D CA 1.734 55.712 54.000 -0.038 0.000 0.836 189 D CB -0.139 40.633 40.800 -0.047 0.000 0.951 189 D HN 0.512 nan 8.370 nan 0.000 0.449 190 E N 0.768 120.981 120.200 0.022 0.000 2.072 190 E HA -0.068 4.283 4.350 0.002 0.000 0.191 190 E C 1.885 178.536 176.600 0.084 0.000 0.985 190 E CA 1.361 57.806 56.400 0.074 0.000 0.801 190 E CB -0.350 29.434 29.700 0.140 0.000 0.750 190 E HN 0.154 nan 8.360 nan 0.000 0.452 191 A N 0.134 123.090 122.820 0.226 0.000 1.908 191 A HA -0.177 4.144 4.320 0.002 0.000 0.218 191 A C 2.486 180.016 177.584 -0.091 0.000 1.181 191 A CA 1.797 53.910 52.037 0.127 0.000 0.627 191 A CB -0.824 18.439 19.000 0.438 0.000 0.818 191 A HN 0.216 nan 8.150 nan 0.000 0.445 192 V N -0.208 119.657 119.914 -0.082 0.000 2.358 192 V HA -0.250 3.871 4.120 0.002 0.000 0.246 192 V C 2.593 178.623 176.094 -0.106 0.000 1.047 192 V CA 2.161 64.398 62.300 -0.106 0.000 1.035 192 V CB -0.800 30.962 31.823 -0.103 0.000 0.658 192 V HN 0.535 nan 8.190 nan 0.000 0.452 193 R N -0.042 120.397 120.500 -0.101 0.000 2.105 193 R HA -0.118 4.223 4.340 0.002 0.000 0.239 193 R C 2.307 178.518 176.300 -0.149 0.000 1.135 193 R CA 1.360 57.401 56.100 -0.099 0.000 0.967 193 R CB -0.288 29.968 30.300 -0.073 0.000 0.861 193 R HN 0.480 nan 8.270 nan 0.000 0.442 194 R N -0.536 119.794 120.500 -0.283 0.000 2.310 194 R HA 0.073 4.414 4.340 0.002 0.000 0.202 194 R C 0.911 177.038 176.300 -0.289 0.000 0.933 194 R CA 0.569 56.416 56.100 -0.422 0.000 1.054 194 R CB 0.529 30.226 30.300 -1.005 0.000 0.985 194 R HN 0.404 nan 8.270 nan 0.000 0.489 195 G N 0.552 109.259 108.800 -0.154 0.000 2.143 195 G HA2 -0.279 3.682 3.960 0.002 0.000 0.248 195 G HA3 -0.279 3.682 3.960 0.002 0.000 0.248 195 G C 0.309 175.315 174.900 0.177 0.000 0.991 195 G CA 0.064 45.167 45.100 0.005 0.000 0.689 195 G HN 0.290 nan 8.290 nan 0.000 0.522 196 Y N -1.376 118.953 120.300 0.048 0.000 2.457 196 Y HA 0.459 5.010 4.550 0.002 0.000 0.292 196 Y C 1.409 177.438 175.900 0.216 0.000 1.125 196 Y CA 0.396 58.591 58.100 0.159 0.000 1.254 196 Y CB 0.107 38.721 38.460 0.256 0.000 1.012 196 Y HN 0.427 nan 8.280 nan 0.000 0.555 197 L N -0.308 121.000 121.223 0.141 0.000 2.476 197 L HA 0.737 5.079 4.340 0.002 0.000 0.269 197 L C -0.411 176.382 176.870 -0.127 0.000 0.965 197 L CA -1.372 53.367 54.840 -0.167 0.000 0.845 197 L CB 1.216 42.859 42.059 -0.694 0.000 1.259 197 L HN -0.067 nan 8.230 nan 0.000 0.403 198 A N 7.351 130.113 122.820 -0.097 0.000 2.540 198 A HA 0.524 4.845 4.320 0.002 0.000 0.239 198 A C -2.280 175.240 177.584 -0.105 0.000 1.061 198 A CA -0.529 51.466 52.037 -0.069 0.000 0.758 198 A CB -0.819 18.154 19.000 -0.045 0.000 0.991 198 A HN 0.612 nan 8.150 nan 0.000 0.502 199 P HA 0.000 nan 4.420 nan 0.000 0.216 199 P CA 0.000 63.052 63.100 -0.081 0.000 0.800 199 P CB 0.000 31.665 31.700 -0.058 0.000 0.726