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 2gmm_1_B DATA FIRST_RESID 2 DATA SEQUENCE DSLSFGFPTF PSDQKNLIFQ GDAQIKNNAV QLTKTDSNGN PVASTVGRIL DATA SEQUENCE FSAQVHLWEK SSSRVANFQS QFSFSLKSPL SNGADGIAFF IAPPDTTIPS DATA SEQUENCE GSGGGLLGLF APXXXXXXXX NQVIAVEFDT FYAQDSNTWD PNYPHIGIDV DATA SEQUENCE NSIRSVKTVK WDRRDGQSLN VLVTFNPSTR NLDVVATYSD GTRYEVSYEV DATA SEQUENCE DVRSVLPEWV RVGFSAASGE QYQTHTLESW SFTSTLLYT 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.343 176.300 0.072 0.000 2.045 2 D CA 0.000 54.054 54.000 0.091 0.000 0.868 2 D CB 0.000 40.834 40.800 0.057 0.000 0.688 3 S N 0.538 116.293 115.700 0.092 0.000 2.536 3 S HA 0.791 5.262 4.470 0.002 0.000 0.287 3 S C -1.033 173.635 174.600 0.112 0.000 1.101 3 S CA -0.777 57.471 58.200 0.080 0.000 0.950 3 S CB 2.927 66.155 63.200 0.047 0.000 1.056 3 S HN 0.090 nan 8.310 nan 0.000 0.481 4 L N 1.454 122.749 121.223 0.120 0.000 2.482 4 L HA 0.845 5.186 4.340 0.002 0.000 0.263 4 L C -1.231 175.690 176.870 0.085 0.000 0.957 4 L CA 0.210 55.144 54.840 0.158 0.000 0.836 4 L CB 2.171 44.387 42.059 0.263 0.000 1.324 4 L HN 0.915 nan 8.230 nan 0.000 0.406 5 S N 3.535 119.259 115.700 0.041 0.000 2.546 5 S HA 0.927 5.398 4.470 0.002 0.000 0.274 5 S C -1.501 173.056 174.600 -0.071 0.000 1.121 5 S CA -0.417 57.714 58.200 -0.116 0.000 0.887 5 S CB 1.748 64.885 63.200 -0.106 0.000 1.094 5 S HN 0.643 nan 8.310 nan 0.000 0.474 6 F N -1.423 118.403 119.950 -0.206 0.000 2.703 6 F HA 0.865 5.393 4.527 0.001 0.000 0.308 6 F C -0.465 175.136 175.800 -0.333 0.000 1.126 6 F CA -0.975 56.819 58.000 -0.342 0.000 0.959 6 F CB 0.900 39.532 39.000 -0.614 0.000 1.297 6 F HN 0.727 nan 8.300 nan 0.000 0.441 7 G N 1.291 110.043 108.800 -0.081 0.000 2.719 7 G HA2 0.625 4.586 3.960 0.002 0.000 0.298 7 G HA3 0.625 4.586 3.960 0.002 0.000 0.298 7 G C -2.401 172.394 174.900 -0.175 0.000 1.433 7 G CA -0.733 44.329 45.100 -0.063 0.000 1.034 7 G HN 0.512 nan 8.290 nan 0.000 0.517 8 F N 2.776 122.707 119.950 -0.032 0.000 2.359 8 F HA 0.365 4.894 4.527 0.003 0.000 0.370 8 F C -1.688 173.963 175.800 -0.248 0.000 1.077 8 F CA -2.183 55.691 58.000 -0.210 0.000 1.136 8 F CB 2.725 41.410 39.000 -0.525 0.000 1.387 8 F HN 0.290 nan 8.300 nan 0.000 0.468 9 P HA -0.059 nan 4.420 nan 0.000 0.218 9 P C 0.332 177.602 177.300 -0.050 0.000 1.149 9 P CA 1.311 64.404 63.100 -0.011 0.000 0.817 9 P CB 0.271 31.968 31.700 -0.004 0.000 0.785 10 T N -5.181 109.307 114.554 -0.111 0.000 2.754 10 T HA 0.535 4.886 4.350 0.002 0.000 0.296 10 T C -1.268 173.305 174.700 -0.212 0.000 1.205 10 T CA -0.713 61.328 62.100 -0.098 0.000 1.009 10 T CB 0.828 69.720 68.868 0.039 0.000 1.368 10 T HN -0.308 nan 8.240 nan 0.000 0.509 11 F N 1.347 121.415 119.950 0.196 0.000 2.449 11 F HA 0.478 5.006 4.527 0.002 0.000 0.344 11 F C -2.559 173.344 175.800 0.171 0.000 1.180 11 F CA -2.177 55.950 58.000 0.211 0.000 1.209 11 F CB 0.977 40.063 39.000 0.144 0.000 1.440 11 F HN 0.297 nan 8.300 nan 0.000 0.526 12 P HA 0.007 nan 4.420 nan 0.000 0.269 12 P C 0.900 178.327 177.300 0.212 0.000 1.217 12 P CA 0.233 63.455 63.100 0.203 0.000 0.783 12 P CB 0.762 32.555 31.700 0.154 0.000 0.898 13 S N -0.808 114.977 115.700 0.142 0.000 2.474 13 S HA -0.149 4.322 4.470 0.002 0.000 0.235 13 S C 0.857 175.522 174.600 0.107 0.000 0.997 13 S CA 0.948 59.212 58.200 0.106 0.000 0.949 13 S CB -0.771 62.462 63.200 0.055 0.000 0.766 13 S HN 0.469 nan 8.310 nan 0.000 0.517 14 D N 2.118 122.591 120.400 0.122 0.000 2.741 14 D HA 0.179 4.820 4.640 0.002 0.000 0.233 14 D C -0.268 176.127 176.300 0.159 0.000 1.160 14 D CA -0.241 53.826 54.000 0.112 0.000 1.003 14 D CB -0.043 40.807 40.800 0.083 0.000 1.064 14 D HN 0.166 nan 8.370 nan 0.000 0.503 15 Q N 1.432 121.360 119.800 0.214 0.000 2.259 15 Q HA 0.264 4.605 4.340 0.002 0.000 0.246 15 Q C 0.601 176.725 176.000 0.206 0.000 0.920 15 Q CA -0.221 55.750 55.803 0.280 0.000 0.895 15 Q CB 1.877 30.870 28.738 0.424 0.000 1.220 15 Q HN 0.250 nan 8.270 nan 0.000 0.439 16 K N 0.821 121.315 120.400 0.157 0.000 2.462 16 K HA 0.175 4.496 4.320 0.002 0.000 0.201 16 K C 0.348 176.939 176.600 -0.016 0.000 1.268 16 K CA 0.215 56.543 56.287 0.068 0.000 0.933 16 K CB 0.646 33.167 32.500 0.036 0.000 1.162 16 K HN 0.392 nan 8.250 nan 0.000 0.527 17 N N 1.104 119.778 118.700 -0.042 0.000 2.251 17 N HA 0.160 4.902 4.740 0.002 0.000 0.217 17 N C -0.253 175.040 175.510 -0.361 0.000 1.124 17 N CA 0.135 52.999 53.050 -0.309 0.000 0.843 17 N CB 0.874 39.040 38.487 -0.534 0.000 1.024 17 N HN 0.084 nan 8.380 nan 0.000 0.501 18 L N 1.035 122.143 121.223 -0.192 0.000 2.329 18 L HA 0.537 4.879 4.340 0.002 0.000 0.279 18 L C -0.035 176.581 176.870 -0.423 0.000 1.014 18 L CA -0.674 53.950 54.840 -0.360 0.000 0.814 18 L CB 2.189 43.890 42.059 -0.597 0.000 1.257 18 L HN -0.177 nan 8.230 nan 0.000 0.424 19 I N 2.997 123.341 120.570 -0.376 0.000 2.297 19 I HA 0.230 4.401 4.170 0.002 0.000 0.291 19 I C -0.646 175.301 176.117 -0.284 0.000 1.033 19 I CA -0.238 60.926 61.300 -0.226 0.000 1.253 19 I CB 0.585 38.501 38.000 -0.139 0.000 1.396 19 I HN 0.328 nan 8.210 nan 0.000 0.476 20 F N 5.261 125.186 119.950 -0.042 0.000 2.420 20 F HA 0.365 4.893 4.527 0.002 0.000 0.352 20 F C 0.589 176.365 175.800 -0.040 0.000 1.108 20 F CA -0.196 57.777 58.000 -0.046 0.000 1.162 20 F CB 0.772 39.743 39.000 -0.048 0.000 1.118 20 F HN 0.399 nan 8.300 nan 0.000 0.510 21 Q N 1.718 121.587 119.800 0.115 0.000 2.377 21 Q HA 0.618 4.959 4.340 0.002 0.000 0.271 21 Q C 0.513 176.535 176.000 0.037 0.000 1.077 21 Q CA -0.581 55.254 55.803 0.053 0.000 0.820 21 Q CB 2.440 31.186 28.738 0.014 0.000 1.347 21 Q HN 0.888 nan 8.270 nan 0.000 0.444 22 G N 2.165 110.972 108.800 0.011 0.000 2.556 22 G HA2 -0.307 3.655 3.960 0.002 0.000 0.283 22 G HA3 -0.307 3.655 3.960 0.002 0.000 0.283 22 G C -0.070 174.830 174.900 0.000 0.000 1.177 22 G CA 0.332 45.428 45.100 -0.007 0.000 0.978 22 G HN 0.762 nan 8.290 nan 0.000 0.554 23 D N 1.979 122.375 120.400 -0.008 0.000 2.339 23 D HA 0.404 5.045 4.640 0.002 0.000 0.217 23 D C 1.472 177.772 176.300 -0.000 0.000 1.050 23 D CA 0.829 54.822 54.000 -0.011 0.000 0.856 23 D CB -0.110 40.680 40.800 -0.016 0.000 0.922 23 D HN 0.860 nan 8.370 nan 0.000 0.518 24 A N 1.589 124.432 122.820 0.039 0.000 2.540 24 A HA 0.251 4.572 4.320 0.002 0.000 0.239 24 A C 0.546 178.172 177.584 0.070 0.000 1.061 24 A CA 0.379 52.474 52.037 0.097 0.000 0.758 24 A CB 0.124 19.230 19.000 0.176 0.000 0.991 24 A HN 0.276 nan 8.150 nan 0.000 0.502 25 Q N 1.111 120.911 119.800 0.001 0.000 2.756 25 Q HA 0.496 4.837 4.340 0.002 0.000 0.295 25 Q C -1.644 174.284 176.000 -0.119 0.000 0.903 25 Q CA -1.061 54.585 55.803 -0.262 0.000 0.768 25 Q CB 0.641 29.220 28.738 -0.264 0.000 1.472 25 Q HN 0.417 nan 8.270 nan 0.000 0.416 26 I N 1.697 122.156 120.570 -0.184 0.000 2.371 26 I HA 0.411 4.582 4.170 0.002 0.000 0.290 26 I C -0.408 175.701 176.117 -0.014 0.000 1.028 26 I CA 0.011 61.297 61.300 -0.023 0.000 1.345 26 I CB 0.472 38.495 38.000 0.038 0.000 1.407 26 I HN 0.601 nan 8.210 nan 0.000 0.501 27 K N 5.608 126.024 120.400 0.027 0.000 2.535 27 K HA 0.312 4.633 4.320 0.002 0.000 0.251 27 K C -0.507 176.129 176.600 0.059 0.000 0.942 27 K CA -0.829 55.476 56.287 0.029 0.000 0.798 27 K CB 1.831 34.340 32.500 0.015 0.000 1.267 27 K HN 0.450 nan 8.250 nan 0.000 0.434 28 N N 3.324 122.059 118.700 0.059 0.000 2.725 28 N HA -0.209 4.533 4.740 0.002 0.000 0.251 28 N C -0.793 174.776 175.510 0.099 0.000 1.031 28 N CA 0.747 53.839 53.050 0.069 0.000 0.720 28 N CB -1.028 37.496 38.487 0.061 0.000 0.930 28 N HN 0.896 nan 8.380 nan 0.000 0.543 29 N N -3.000 115.772 118.700 0.120 0.000 2.714 29 N HA -0.231 4.510 4.740 0.002 0.000 0.250 29 N C -0.017 175.639 175.510 0.244 0.000 1.117 29 N CA 1.536 54.688 53.050 0.169 0.000 0.719 29 N CB -1.075 37.491 38.487 0.132 0.000 1.081 29 N HN 0.807 nan 8.380 nan 0.000 0.557 30 A N -1.071 121.886 122.820 0.227 0.000 2.566 30 A HA 0.698 5.020 4.320 0.002 0.000 0.292 30 A C -0.299 177.351 177.584 0.109 0.000 1.112 30 A CA -0.522 51.672 52.037 0.262 0.000 0.707 30 A CB 1.754 20.866 19.000 0.187 0.000 1.302 30 A HN -0.030 nan 8.150 nan 0.000 0.409 31 V N 2.442 122.309 119.914 -0.078 0.000 2.406 31 V HA 0.270 4.391 4.120 0.002 0.000 0.272 31 V C -0.450 175.598 176.094 -0.077 0.000 1.043 31 V CA -0.336 61.850 62.300 -0.190 0.000 0.915 31 V CB 1.132 32.629 31.823 -0.544 0.000 0.988 31 V HN 0.754 nan 8.190 nan 0.000 0.466 32 Q N 5.094 124.885 119.800 -0.014 0.000 2.456 32 Q HA 0.374 4.716 4.340 0.002 0.000 0.234 32 Q C 0.842 176.851 176.000 0.015 0.000 1.061 32 Q CA -0.165 55.647 55.803 0.015 0.000 0.896 32 Q CB 1.460 30.212 28.738 0.023 0.000 1.233 32 Q HN 0.692 nan 8.270 nan 0.000 0.506 33 L N 0.789 122.017 121.223 0.008 0.000 2.046 33 L HA -0.120 4.221 4.340 0.002 0.000 0.208 33 L C 1.199 178.073 176.870 0.007 0.000 1.077 33 L CA 1.273 56.108 54.840 -0.009 0.000 0.747 33 L CB -0.327 41.701 42.059 -0.052 0.000 0.896 33 L HN 0.464 nan 8.230 nan 0.000 0.432 34 T N -2.347 112.244 114.554 0.063 0.000 2.929 34 T HA 0.265 4.616 4.350 0.002 0.000 0.284 34 T C -0.199 174.539 174.700 0.063 0.000 1.014 34 T CA -0.917 61.226 62.100 0.071 0.000 1.051 34 T CB 2.169 71.145 68.868 0.180 0.000 1.028 34 T HN -0.020 nan 8.240 nan 0.000 0.485 35 K N 1.316 121.735 120.400 0.032 0.000 2.485 35 K HA 0.262 4.583 4.320 0.002 0.000 0.277 35 K C -0.081 176.530 176.600 0.019 0.000 0.990 35 K CA -0.045 56.249 56.287 0.011 0.000 0.994 35 K CB 0.083 32.575 32.500 -0.013 0.000 0.906 35 K HN 0.946 nan 8.250 nan 0.000 0.488 36 T N 0.510 115.069 114.554 0.009 0.000 2.909 36 T HA 0.271 4.622 4.350 0.002 0.000 0.299 36 T C -0.634 174.064 174.700 -0.003 0.000 1.073 36 T CA -1.128 60.980 62.100 0.013 0.000 0.999 36 T CB 1.408 70.293 68.868 0.028 0.000 1.098 36 T HN 0.656 nan 8.240 nan 0.000 0.477 37 D N 0.759 121.156 120.400 -0.005 0.000 2.414 37 D HA 0.238 4.880 4.640 0.002 0.000 0.259 37 D C 1.556 177.854 176.300 -0.003 0.000 1.269 37 D CA -0.348 53.646 54.000 -0.010 0.000 1.028 37 D CB 0.083 40.875 40.800 -0.014 0.000 1.093 37 D HN 0.459 nan 8.370 nan 0.000 0.545 38 S N -1.101 114.597 115.700 -0.005 0.000 2.465 38 S HA -0.152 4.320 4.470 0.002 0.000 0.241 38 S C 0.793 175.396 174.600 0.005 0.000 1.000 38 S CA 0.817 59.016 58.200 -0.001 0.000 0.964 38 S CB -0.653 62.545 63.200 -0.003 0.000 0.763 38 S HN 0.444 nan 8.310 nan 0.000 0.512 39 N N 0.191 118.896 118.700 0.009 0.000 2.236 39 N HA 0.195 4.936 4.740 0.002 0.000 0.196 39 N C 1.206 176.728 175.510 0.021 0.000 1.114 39 N CA 0.752 53.811 53.050 0.015 0.000 0.859 39 N CB 0.613 39.110 38.487 0.016 0.000 0.982 39 N HN 0.520 nan 8.380 nan 0.000 0.493 40 G N 1.024 109.837 108.800 0.021 0.000 2.175 40 G HA2 -0.256 3.705 3.960 0.002 0.000 0.244 40 G HA3 -0.256 3.705 3.960 0.002 0.000 0.244 40 G C -0.164 174.759 174.900 0.038 0.000 0.982 40 G CA -0.329 44.788 45.100 0.029 0.000 0.641 40 G HN 0.397 nan 8.290 nan 0.000 0.527 41 N N 2.330 121.053 118.700 0.039 0.000 2.518 41 N HA 0.484 5.225 4.740 0.002 0.000 0.283 41 N C -2.242 173.308 175.510 0.065 0.000 1.119 41 N CA -1.260 51.826 53.050 0.060 0.000 0.983 41 N CB 1.654 40.178 38.487 0.062 0.000 1.139 41 N HN 0.153 nan 8.380 nan 0.000 0.465 42 P HA 0.035 nan 4.420 nan 0.000 0.274 42 P C -0.774 176.549 177.300 0.038 0.000 1.231 42 P CA -0.216 62.966 63.100 0.136 0.000 0.790 42 P CB 1.062 32.904 31.700 0.237 0.000 0.951 43 V N -1.540 118.316 119.914 -0.097 0.000 3.001 43 V HA 0.861 4.982 4.120 0.002 0.000 0.314 43 V C 0.006 175.857 176.094 -0.405 0.000 1.099 43 V CA -1.345 60.720 62.300 -0.391 0.000 0.989 43 V CB 1.154 32.848 31.823 -0.215 0.000 1.040 43 V HN 0.736 nan 8.190 nan 0.000 0.434 44 A N 1.305 123.760 122.820 -0.609 0.000 2.310 44 A HA 0.626 4.947 4.320 0.002 0.000 0.260 44 A C 0.893 178.429 177.584 -0.081 0.000 1.112 44 A CA 0.347 52.249 52.037 -0.225 0.000 0.804 44 A CB -0.293 18.611 19.000 -0.160 0.000 1.081 44 A HN 2.200 nan 8.150 nan 0.000 0.499 45 S N -0.826 114.873 115.700 -0.003 0.000 3.436 45 S HA -0.106 4.366 4.470 0.002 0.000 0.393 45 S C -0.023 174.566 174.600 -0.018 0.000 0.914 45 S CA 1.122 59.317 58.200 -0.009 0.000 1.317 45 S CB -1.610 61.577 63.200 -0.022 0.000 0.920 45 S HN 1.599 nan 8.310 nan 0.000 0.564 46 T N 0.465 115.017 114.554 -0.004 0.000 2.933 46 T HA 0.656 5.008 4.350 0.002 0.000 0.305 46 T C -0.905 173.779 174.700 -0.026 0.000 1.092 46 T CA -0.457 61.635 62.100 -0.013 0.000 1.008 46 T CB 1.573 70.441 68.868 -0.001 0.000 1.102 46 T HN 0.286 nan 8.240 nan 0.000 0.469 47 V N 2.684 122.572 119.914 -0.043 0.000 2.808 47 V HA 0.945 5.066 4.120 0.002 0.000 0.308 47 V C 0.368 176.423 176.094 -0.064 0.000 1.099 47 V CA -0.477 61.779 62.300 -0.073 0.000 0.920 47 V CB 1.962 33.737 31.823 -0.079 0.000 1.014 47 V HN 1.235 nan 8.190 nan 0.000 0.425 48 G N 3.332 112.083 108.800 -0.082 0.000 2.720 48 G HA2 0.819 4.780 3.960 0.002 0.000 0.295 48 G HA3 0.819 4.780 3.960 0.002 0.000 0.295 48 G C -1.563 173.299 174.900 -0.063 0.000 1.437 48 G CA -0.793 44.278 45.100 -0.048 0.000 0.886 48 G HN 0.615 nan 8.290 nan 0.000 0.509 49 R N -0.471 120.014 120.500 -0.025 0.000 2.781 49 R HA 0.720 5.061 4.340 0.002 0.000 0.269 49 R C -0.957 175.336 176.300 -0.011 0.000 1.025 49 R CA -0.961 55.133 56.100 -0.009 0.000 0.914 49 R CB 2.411 32.712 30.300 0.001 0.000 1.236 49 R HN 0.757 nan 8.270 nan 0.000 0.465 50 I N -1.527 119.027 120.570 -0.027 0.000 2.894 50 I HA 0.641 4.812 4.170 0.002 0.000 0.302 50 I C -1.401 174.649 176.117 -0.112 0.000 1.188 50 I CA -1.178 60.023 61.300 -0.165 0.000 1.014 50 I CB 2.284 40.087 38.000 -0.328 0.000 1.242 50 I HN 0.357 nan 8.210 nan 0.000 0.430 51 L N 3.678 124.819 121.223 -0.138 0.000 2.409 51 L HA 0.524 4.865 4.340 0.002 0.000 0.262 51 L C -0.978 175.899 176.870 0.013 0.000 0.992 51 L CA -0.655 54.132 54.840 -0.089 0.000 0.817 51 L CB 2.542 44.524 42.059 -0.127 0.000 1.350 51 L HN 0.558 nan 8.230 nan 0.000 0.411 52 F N 0.684 120.635 119.950 0.002 0.000 2.429 52 F HA 0.139 4.666 4.527 0.001 0.000 0.348 52 F C 1.525 177.263 175.800 -0.103 0.000 1.109 52 F CA 0.282 58.231 58.000 -0.085 0.000 1.232 52 F CB 1.560 40.422 39.000 -0.231 0.000 1.157 52 F HN 0.655 nan 8.300 nan 0.000 0.564 53 S N 3.991 119.265 115.700 -0.710 0.000 2.356 53 S HA -0.008 4.463 4.470 0.002 0.000 0.223 53 S C 1.063 175.512 174.600 -0.252 0.000 1.032 53 S CA 0.442 58.383 58.200 -0.432 0.000 1.005 53 S CB -0.900 62.030 63.200 -0.449 0.000 0.867 53 S HN 0.831 nan 8.310 nan 0.000 0.449 54 A N 2.301 124.969 122.820 -0.254 0.000 2.488 54 A HA 0.340 4.662 4.320 0.002 0.000 0.249 54 A C 0.304 178.021 177.584 0.222 0.000 1.083 54 A CA -0.425 51.662 52.037 0.084 0.000 0.768 54 A CB -0.023 19.145 19.000 0.281 0.000 1.017 54 A HN 0.605 nan 8.150 nan 0.000 0.496 55 Q N 0.701 120.614 119.800 0.188 0.000 2.340 55 Q HA 0.409 4.750 4.340 0.002 0.000 0.249 55 Q C -0.667 175.585 176.000 0.421 0.000 0.957 55 Q CA -0.283 55.680 55.803 0.268 0.000 0.882 55 Q CB 1.282 30.167 28.738 0.245 0.000 1.235 55 Q HN 0.529 nan 8.270 nan 0.000 0.439 56 V N 1.546 121.657 119.914 0.328 0.000 2.435 56 V HA 0.107 4.229 4.120 0.002 0.000 0.290 56 V C -0.332 175.800 176.094 0.063 0.000 1.030 56 V CA -0.555 61.886 62.300 0.235 0.000 0.881 56 V CB 1.195 33.109 31.823 0.152 0.000 0.983 56 V HN 0.736 nan 8.190 nan 0.000 0.445 57 H N 4.030 122.857 119.070 -0.406 0.000 2.969 57 H HA 0.166 4.723 4.556 0.002 0.000 0.269 57 H C 0.788 175.893 175.328 -0.372 0.000 1.223 57 H CA -0.687 54.769 56.048 -0.986 0.000 1.400 57 H CB 1.002 29.954 29.762 -1.349 0.000 1.500 57 H HN 0.635 nan 8.280 nan 0.000 0.486 58 L N 7.213 128.396 121.223 -0.066 0.000 2.072 58 L HA 0.008 4.349 4.340 0.002 0.000 0.205 58 L C 0.001 176.999 176.870 0.213 0.000 1.079 58 L CA 1.025 55.947 54.840 0.137 0.000 0.752 58 L CB 0.003 42.211 42.059 0.248 0.000 0.906 58 L HN 0.631 nan 8.230 nan 0.000 0.436 59 W N -1.301 119.884 121.300 -0.191 0.000 3.066 59 W HA 0.529 5.191 4.660 0.003 0.000 0.330 59 W C -1.247 175.085 176.519 -0.312 0.000 1.253 59 W CA -0.973 56.248 57.345 -0.207 0.000 1.187 59 W CB 0.670 30.102 29.460 -0.046 0.000 1.434 59 W HN -0.037 nan 8.180 nan 0.000 0.572 60 E N 2.002 122.136 120.200 -0.110 0.000 2.302 60 E HA 0.141 4.492 4.350 0.002 0.000 0.263 60 E C 0.468 177.104 176.600 0.060 0.000 0.897 60 E CA -0.306 55.978 56.400 -0.192 0.000 0.809 60 E CB 2.432 31.973 29.700 -0.265 0.000 1.270 60 E HN 0.552 nan 8.360 nan 0.000 0.410 61 K N 2.075 122.511 120.400 0.060 0.000 2.057 61 K HA -0.150 4.171 4.320 0.002 0.000 0.207 61 K C 1.717 178.386 176.600 0.116 0.000 1.049 61 K CA 2.098 58.510 56.287 0.208 0.000 0.931 61 K CB 0.000 32.633 32.500 0.221 0.000 0.714 61 K HN 0.488 nan 8.250 nan 0.000 0.440 62 S N 0.091 115.831 115.700 0.067 0.000 2.402 62 S HA -0.152 4.320 4.470 0.002 0.000 0.233 62 S C 1.787 176.420 174.600 0.055 0.000 1.030 62 S CA 1.609 59.844 58.200 0.059 0.000 1.003 62 S CB -0.366 62.866 63.200 0.053 0.000 0.813 62 S HN 0.432 nan 8.310 nan 0.000 0.477 63 S N -0.308 115.422 115.700 0.051 0.000 2.578 63 S HA 0.405 4.877 4.470 0.002 0.000 0.231 63 S C 0.633 175.261 174.600 0.047 0.000 0.994 63 S CA 0.366 58.590 58.200 0.040 0.000 0.956 63 S CB -0.069 63.145 63.200 0.024 0.000 0.870 63 S HN 0.818 nan 8.310 nan 0.000 0.494 64 S N 1.109 116.854 115.700 0.076 0.000 3.614 64 S HA -0.196 4.275 4.470 0.002 0.000 0.360 64 S C 0.027 174.671 174.600 0.073 0.000 1.023 64 S CA 0.401 58.654 58.200 0.088 0.000 1.114 64 S CB -1.363 61.873 63.200 0.060 0.000 0.907 64 S HN 0.779 nan 8.310 nan 0.000 0.470 65 R N -0.090 120.454 120.500 0.074 0.000 2.732 65 R HA 0.776 5.118 4.340 0.002 0.000 0.278 65 R C -0.635 175.722 176.300 0.096 0.000 0.976 65 R CA -0.784 55.344 56.100 0.046 0.000 0.963 65 R CB 1.928 32.223 30.300 -0.009 0.000 1.150 65 R HN 0.171 nan 8.270 nan 0.000 0.478 66 V N 1.115 121.082 119.914 0.088 0.000 2.841 66 V HA 0.470 4.591 4.120 0.002 0.000 0.310 66 V C -0.397 175.783 176.094 0.143 0.000 1.090 66 V CA -1.087 61.310 62.300 0.162 0.000 0.930 66 V CB 1.971 33.896 31.823 0.171 0.000 1.014 66 V HN 0.949 nan 8.190 nan 0.000 0.425 67 A N 2.929 125.881 122.820 0.220 0.000 2.401 67 A HA 0.489 4.810 4.320 0.002 0.000 0.259 67 A C 0.144 177.901 177.584 0.289 0.000 1.103 67 A CA -0.146 52.030 52.037 0.231 0.000 0.789 67 A CB 0.124 19.291 19.000 0.278 0.000 1.035 67 A HN 0.804 nan 8.150 nan 0.000 0.491 68 N N 2.008 120.787 118.700 0.131 0.000 2.437 68 N HA 0.541 5.282 4.740 0.002 0.000 0.259 68 N C -1.290 174.260 175.510 0.068 0.000 0.983 68 N CA -0.188 52.859 53.050 -0.003 0.000 0.937 68 N CB 0.538 38.975 38.487 -0.082 0.000 1.122 68 N HN 0.492 nan 8.380 nan 0.000 0.499 69 F N 0.802 120.784 119.950 0.053 0.000 2.620 69 F HA 0.620 5.148 4.527 0.002 0.000 0.320 69 F C -1.069 174.647 175.800 -0.141 0.000 1.069 69 F CA -0.923 57.002 58.000 -0.124 0.000 0.953 69 F CB 1.268 40.206 39.000 -0.105 0.000 1.322 69 F HN 0.261 nan 8.300 nan 0.000 0.479 70 Q N 0.975 120.753 119.800 -0.035 0.000 2.345 70 Q HA 0.555 4.897 4.340 0.002 0.000 0.275 70 Q C -1.659 174.283 176.000 -0.097 0.000 1.063 70 Q CA -1.131 54.657 55.803 -0.026 0.000 0.819 70 Q CB 2.470 31.147 28.738 -0.102 0.000 1.356 70 Q HN 0.824 nan 8.270 nan 0.000 0.418 71 S N 1.739 117.506 115.700 0.112 0.000 2.647 71 S HA 0.340 4.811 4.470 0.002 0.000 0.300 71 S C -1.524 173.222 174.600 0.243 0.000 1.129 71 S CA -0.404 57.955 58.200 0.266 0.000 1.029 71 S CB 1.311 64.598 63.200 0.145 0.000 1.007 71 S HN 0.574 nan 8.310 nan 0.000 0.484 72 Q N 4.082 124.087 119.800 0.341 0.000 2.333 72 Q HA 0.753 5.094 4.340 0.002 0.000 0.267 72 Q C -1.391 174.896 176.000 0.480 0.000 1.012 72 Q CA -0.789 55.130 55.803 0.193 0.000 0.824 72 Q CB 1.061 29.852 28.738 0.088 0.000 1.290 72 Q HN 0.707 nan 8.270 nan 0.000 0.449 73 F N -0.310 119.790 119.950 0.251 0.000 2.741 73 F HA 0.758 5.286 4.527 0.002 0.000 0.313 73 F C -1.458 174.409 175.800 0.111 0.000 1.153 73 F CA -0.948 57.203 58.000 0.251 0.000 0.931 73 F CB 1.153 40.302 39.000 0.249 0.000 1.335 73 F HN 0.413 nan 8.300 nan 0.000 0.460 74 S N 1.036 116.931 115.700 0.324 0.000 2.540 74 S HA 0.907 5.378 4.470 0.002 0.000 0.275 74 S C -1.320 173.422 174.600 0.238 0.000 1.123 74 S CA -0.639 57.633 58.200 0.121 0.000 0.907 74 S CB 2.015 65.235 63.200 0.033 0.000 1.081 74 S HN 1.467 nan 8.310 nan 0.000 0.476 75 F N -0.737 119.243 119.950 0.050 0.000 2.685 75 F HA 0.925 5.453 4.527 0.002 0.000 0.315 75 F C -0.857 174.978 175.800 0.057 0.000 1.126 75 F CA -0.743 57.276 58.000 0.032 0.000 0.950 75 F CB 1.319 40.310 39.000 -0.015 0.000 1.360 75 F HN 0.858 nan 8.300 nan 0.000 0.469 76 S N 1.202 117.086 115.700 0.307 0.000 2.546 76 S HA 0.819 5.290 4.470 0.002 0.000 0.274 76 S C -1.694 173.072 174.600 0.276 0.000 1.121 76 S CA -0.866 57.457 58.200 0.206 0.000 0.887 76 S CB 1.706 64.973 63.200 0.111 0.000 1.094 76 S HN 0.881 nan 8.310 nan 0.000 0.474 77 L N 1.877 123.238 121.223 0.229 0.000 2.341 77 L HA 0.685 5.026 4.340 0.002 0.000 0.278 77 L C -0.296 176.602 176.870 0.047 0.000 1.005 77 L CA -0.614 54.291 54.840 0.109 0.000 0.818 77 L CB 1.940 44.082 42.059 0.139 0.000 1.259 77 L HN 0.772 nan 8.230 nan 0.000 0.418 78 K N 1.885 122.288 120.400 0.005 0.000 2.468 78 K HA 0.678 4.999 4.320 0.002 0.000 0.252 78 K C -1.440 175.160 176.600 -0.001 0.000 0.932 78 K CA -0.327 55.965 56.287 0.008 0.000 0.794 78 K CB 2.267 34.782 32.500 0.026 0.000 1.241 78 K HN 0.536 nan 8.250 nan 0.000 0.428 79 S N 3.646 119.340 115.700 -0.010 0.000 2.566 79 S HA 0.401 4.872 4.470 0.002 0.000 0.273 79 S C -2.230 172.353 174.600 -0.027 0.000 1.157 79 S CA -1.188 57.000 58.200 -0.021 0.000 0.938 79 S CB 1.475 64.632 63.200 -0.072 0.000 1.087 79 S HN 0.626 nan 8.310 nan 0.000 0.474 80 P HA 0.089 nan 4.420 nan 0.000 0.229 80 P C 0.295 177.568 177.300 -0.045 0.000 1.160 80 P CA 0.309 63.407 63.100 -0.004 0.000 0.777 80 P CB 0.103 31.829 31.700 0.043 0.000 0.814 81 L N 0.247 121.402 121.223 -0.113 0.000 2.468 81 L HA 0.147 4.488 4.340 0.002 0.000 0.254 81 L C 2.038 178.850 176.870 -0.097 0.000 1.171 81 L CA -0.128 54.626 54.840 -0.143 0.000 0.809 81 L CB 0.449 42.333 42.059 -0.291 0.000 1.155 81 L HN -0.104 nan 8.230 nan 0.000 0.473 82 S N -1.551 114.102 115.700 -0.078 0.000 2.501 82 S HA -0.014 4.457 4.470 0.002 0.000 0.220 82 S C 0.764 175.332 174.600 -0.053 0.000 0.997 82 S CA 0.451 58.618 58.200 -0.055 0.000 0.919 82 S CB -0.571 62.606 63.200 -0.038 0.000 0.778 82 S HN 0.764 nan 8.310 nan 0.000 0.523 83 N N 1.012 119.673 118.700 -0.064 0.000 2.765 83 N HA 0.595 5.337 4.740 0.002 0.000 0.277 83 N C 0.206 175.688 175.510 -0.047 0.000 1.750 83 N CA -0.248 52.779 53.050 -0.037 0.000 0.827 83 N CB 0.298 38.780 38.487 -0.008 0.000 1.200 83 N HN 0.584 nan 8.380 nan 0.000 0.494 84 G N -0.229 108.536 108.800 -0.059 0.000 2.559 84 G HA2 0.632 4.593 3.960 0.002 0.000 0.235 84 G HA3 0.632 4.593 3.960 0.002 0.000 0.235 84 G C 0.362 175.290 174.900 0.047 0.000 1.266 84 G CA 0.761 45.831 45.100 -0.051 0.000 0.847 84 G HN 1.508 nan 8.290 nan 0.000 0.583 85 A N 1.083 123.967 122.820 0.108 0.000 2.599 85 A HA 0.655 4.977 4.320 0.002 0.000 0.290 85 A C -0.106 177.686 177.584 0.348 0.000 1.101 85 A CA -0.309 51.871 52.037 0.239 0.000 0.674 85 A CB 0.987 20.125 19.000 0.229 0.000 1.277 85 A HN 0.490 nan 8.150 nan 0.000 0.419 86 D N -0.866 119.781 120.400 0.411 0.000 2.431 86 D HA 0.442 5.083 4.640 0.002 0.000 0.227 86 D C 0.691 177.289 176.300 0.497 0.000 1.030 86 D CA 1.482 55.755 54.000 0.455 0.000 0.897 86 D CB 0.871 41.862 40.800 0.319 0.000 1.058 86 D HN 1.139 nan 8.370 nan 0.000 0.500 87 G N -0.017 109.048 108.800 0.442 0.000 2.336 87 G HA2 0.296 4.258 3.960 0.002 0.000 0.300 87 G HA3 0.296 4.258 3.960 0.002 0.000 0.300 87 G C -2.046 172.911 174.900 0.095 0.000 1.375 87 G CA -0.875 44.412 45.100 0.312 0.000 0.885 87 G HN 0.101 nan 8.290 nan 0.000 0.599 88 I N -0.089 120.514 120.570 0.054 0.000 2.689 88 I HA 0.847 5.018 4.170 0.002 0.000 0.299 88 I C -0.341 175.758 176.117 -0.030 0.000 1.059 88 I CA -1.092 60.137 61.300 -0.118 0.000 1.055 88 I CB 1.994 39.779 38.000 -0.357 0.000 1.243 88 I HN 1.345 nan 8.210 nan 0.000 0.425 89 A N 5.662 128.469 122.820 -0.022 0.000 2.486 89 A HA 0.618 4.939 4.320 0.002 0.000 0.300 89 A C -1.696 175.912 177.584 0.040 0.000 1.048 89 A CA -0.429 51.651 52.037 0.072 0.000 0.696 89 A CB 1.266 20.251 19.000 -0.024 0.000 1.278 89 A HN 0.628 nan 8.150 nan 0.000 0.405 90 F N 3.158 123.041 119.950 -0.113 0.000 2.394 90 F HA 0.770 5.298 4.527 0.002 0.000 0.340 90 F C -0.807 174.904 175.800 -0.148 0.000 1.105 90 F CA -1.365 56.295 58.000 -0.566 0.000 1.124 90 F CB 0.731 39.444 39.000 -0.479 0.000 1.145 90 F HN 0.602 nan 8.300 nan 0.000 0.505 91 F N 4.960 124.075 119.950 -1.392 0.000 2.662 91 F HA 0.802 5.331 4.527 0.003 0.000 0.312 91 F C -2.043 173.174 175.800 -0.972 0.000 1.113 91 F CA -2.240 55.187 58.000 -0.955 0.000 0.951 91 F CB 0.979 39.655 39.000 -0.541 0.000 1.344 91 F HN 0.294 nan 8.300 nan 0.000 0.462 92 I N 2.055 122.266 120.570 -0.599 0.000 2.499 92 I HA 0.822 4.993 4.170 0.002 0.000 0.288 92 I C -0.510 175.467 176.117 -0.233 0.000 1.048 92 I CA -0.858 60.142 61.300 -0.501 0.000 1.062 92 I CB 1.548 39.351 38.000 -0.329 0.000 1.238 92 I HN 1.071 nan 8.210 nan 0.000 0.426 93 A N 6.688 129.374 122.820 -0.224 0.000 2.588 93 A HA 0.879 5.200 4.320 0.002 0.000 0.290 93 A C -2.998 174.564 177.584 -0.038 0.000 1.136 93 A CA -1.609 50.393 52.037 -0.058 0.000 0.681 93 A CB 1.441 20.476 19.000 0.058 0.000 1.282 93 A HN 0.378 nan 8.150 nan 0.000 0.421 94 P HA 0.165 nan 4.420 nan 0.000 0.268 94 P C -1.994 175.307 177.300 0.001 0.000 1.208 94 P CA -0.549 62.566 63.100 0.026 0.000 0.777 94 P CB 0.238 31.957 31.700 0.032 0.000 0.875 95 P HA -0.188 nan 4.420 nan 0.000 0.216 95 P C 0.575 177.861 177.300 -0.025 0.000 1.150 95 P CA 1.578 64.672 63.100 -0.010 0.000 0.837 95 P CB -0.243 31.456 31.700 -0.001 0.000 0.786 96 D N -2.289 118.100 120.400 -0.017 0.000 2.325 96 D HA -0.020 4.621 4.640 0.002 0.000 0.234 96 D C 0.252 176.545 176.300 -0.012 0.000 1.122 96 D CA 0.088 54.076 54.000 -0.020 0.000 0.850 96 D CB -1.414 39.375 40.800 -0.019 0.000 0.921 96 D HN -0.017 nan 8.370 nan 0.000 0.513 97 T N 0.521 115.073 114.554 -0.004 0.000 2.908 97 T HA 0.282 4.633 4.350 0.002 0.000 0.301 97 T C 0.175 174.880 174.700 0.007 0.000 1.019 97 T CA 0.343 62.450 62.100 0.012 0.000 1.152 97 T CB 0.240 69.146 68.868 0.063 0.000 0.966 97 T HN 0.435 nan 8.240 nan 0.000 0.540 98 T N 2.488 117.034 114.554 -0.012 0.000 2.887 98 T HA 0.583 4.934 4.350 0.002 0.000 0.292 98 T C 0.085 174.752 174.700 -0.055 0.000 1.087 98 T CA -1.038 61.048 62.100 -0.024 0.000 1.009 98 T CB 0.743 69.597 68.868 -0.024 0.000 1.203 98 T HN 0.567 nan 8.240 nan 0.000 0.518 99 I N 2.597 123.129 120.570 -0.064 0.000 2.662 99 I HA 0.186 4.358 4.170 0.002 0.000 0.285 99 I C -2.022 174.047 176.117 -0.080 0.000 1.161 99 I CA -1.504 59.739 61.300 -0.095 0.000 1.415 99 I CB 0.172 38.123 38.000 -0.082 0.000 1.385 99 I HN 0.480 nan 8.210 nan 0.000 0.552 100 P HA 0.020 nan 4.420 nan 0.000 0.271 100 P C -0.309 176.961 177.300 -0.050 0.000 1.216 100 P CA -0.229 62.832 63.100 -0.066 0.000 0.776 100 P CB 0.678 32.335 31.700 -0.072 0.000 0.881 101 S N 2.380 118.059 115.700 -0.034 0.000 2.525 101 S HA 0.333 4.805 4.470 0.002 0.000 0.285 101 S C 1.328 175.914 174.600 -0.024 0.000 1.283 101 S CA 0.832 59.016 58.200 -0.027 0.000 1.072 101 S CB -1.202 61.986 63.200 -0.020 0.000 0.867 101 S HN 0.894 nan 8.310 nan 0.000 0.492 102 G N 3.235 112.020 108.800 -0.026 0.000 2.176 102 G HA2 -0.262 3.699 3.960 0.002 0.000 0.252 102 G HA3 -0.262 3.699 3.960 0.002 0.000 0.252 102 G C 0.459 175.345 174.900 -0.023 0.000 1.024 102 G CA 0.542 45.629 45.100 -0.022 0.000 0.755 102 G HN 1.549 nan 8.290 nan 0.000 0.507 103 S N -0.551 115.128 115.700 -0.035 0.000 2.622 103 S HA 0.568 5.039 4.470 0.002 0.000 0.236 103 S C 1.349 175.920 174.600 -0.048 0.000 0.956 103 S CA 0.580 58.759 58.200 -0.035 0.000 0.971 103 S CB 0.667 63.827 63.200 -0.067 0.000 0.782 103 S HN 1.447 nan 8.310 nan 0.000 0.468 104 G N 0.502 109.275 108.800 -0.046 0.000 2.653 104 G HA2 0.505 4.466 3.960 0.002 0.000 0.265 104 G HA3 0.505 4.466 3.960 0.002 0.000 0.265 104 G C 0.886 175.753 174.900 -0.056 0.000 1.237 104 G CA -0.102 44.968 45.100 -0.049 0.000 0.946 104 G HN 1.120 nan 8.290 nan 0.000 0.522 105 G N -0.344 108.426 108.800 -0.049 0.000 2.611 105 G HA2 -0.023 3.938 3.960 0.002 0.000 0.301 105 G HA3 -0.023 3.938 3.960 0.002 0.000 0.301 105 G C 1.573 176.385 174.900 -0.147 0.000 1.233 105 G CA 1.028 46.085 45.100 -0.071 0.000 0.993 105 G HN 1.852 nan 8.290 nan 0.000 0.553 106 G N -0.197 108.408 108.800 -0.325 0.000 2.564 106 G HA2 0.162 4.123 3.960 0.002 0.000 0.216 106 G HA3 0.162 4.123 3.960 0.002 0.000 0.216 106 G C 1.607 176.349 174.900 -0.264 0.000 1.124 106 G CA 1.229 45.928 45.100 -0.669 0.000 0.764 106 G HN 0.716 nan 8.290 nan 0.000 0.550 107 L N -0.369 120.798 121.223 -0.094 0.000 2.591 107 L HA 0.302 4.643 4.340 0.002 0.000 0.228 107 L C 1.290 178.224 176.870 0.106 0.000 1.133 107 L CA -0.141 54.742 54.840 0.072 0.000 0.880 107 L CB -0.119 41.977 42.059 0.061 0.000 1.033 107 L HN 0.131 nan 8.230 nan 0.000 0.450 108 L N 0.080 121.308 121.223 0.009 0.000 4.668 108 L HA -0.341 4.000 4.340 0.002 0.000 0.439 108 L C 1.243 178.012 176.870 -0.167 0.000 1.120 108 L CA 0.498 55.305 54.840 -0.056 0.000 0.961 108 L CB -2.393 39.665 42.059 -0.001 0.000 1.918 108 L HN 0.562 nan 8.230 nan 0.000 0.926 109 G N -1.073 107.633 108.800 -0.156 0.000 2.143 109 G HA2 -0.317 3.644 3.960 0.002 0.000 0.249 109 G HA3 -0.317 3.644 3.960 0.002 0.000 0.249 109 G C 0.578 175.261 174.900 -0.362 0.000 0.981 109 G CA 0.444 45.413 45.100 -0.218 0.000 0.665 109 G HN 0.383 nan 8.290 nan 0.000 0.528 110 L N -1.869 119.085 121.223 -0.447 0.000 2.500 110 L HA 0.468 4.810 4.340 0.002 0.000 0.219 110 L C 0.622 176.946 176.870 -0.910 0.000 1.057 110 L CA 0.248 54.580 54.840 -0.846 0.000 0.854 110 L CB 0.198 41.535 42.059 -1.203 0.000 1.078 110 L HN 0.151 nan 8.230 nan 0.000 0.480 111 F N -0.061 119.806 119.950 -0.140 0.000 2.522 111 F HA 0.650 5.178 4.527 0.003 0.000 0.324 111 F C 0.482 176.239 175.800 -0.072 0.000 1.077 111 F CA -1.099 56.848 58.000 -0.088 0.000 0.944 111 F CB 1.078 40.041 39.000 -0.061 0.000 1.175 111 F HN -0.252 nan 8.300 nan 0.000 0.468 112 A N 2.641 125.530 122.820 0.115 0.000 2.322 112 A HA 0.739 5.060 4.320 0.002 0.000 0.269 112 A C -2.256 175.364 177.584 0.061 0.000 1.094 112 A CA -1.330 50.739 52.037 0.053 0.000 0.807 112 A CB -0.235 18.782 19.000 0.029 0.000 1.047 112 A HN 0.583 nan 8.150 nan 0.000 0.487 123 Q N 1.333 121.164 119.800 0.052 0.000 2.337 123 Q HA 0.554 4.896 4.340 0.002 0.000 0.255 123 Q C -0.861 175.166 176.000 0.046 0.000 0.997 123 Q CA -0.224 55.614 55.803 0.058 0.000 0.925 123 Q CB 1.332 30.110 28.738 0.066 0.000 1.212 123 Q HN 0.357 nan 8.270 nan 0.000 0.436 124 V N 3.798 123.744 119.914 0.054 0.000 3.174 124 V HA 0.484 4.605 4.120 0.002 0.000 0.280 124 V C -2.039 174.088 176.094 0.055 0.000 1.554 124 V CA -0.607 61.717 62.300 0.040 0.000 1.016 124 V CB 2.294 34.119 31.823 0.004 0.000 1.197 124 V HN 0.706 nan 8.190 nan 0.000 0.453 125 I N 4.266 124.854 120.570 0.031 0.000 2.499 125 I HA 0.876 5.048 4.170 0.002 0.000 0.288 125 I C -0.157 175.978 176.117 0.030 0.000 1.048 125 I CA -0.369 60.960 61.300 0.049 0.000 1.062 125 I CB 1.883 39.908 38.000 0.042 0.000 1.238 125 I HN 0.963 nan 8.210 nan 0.000 0.426 126 A N 5.405 128.269 122.820 0.075 0.000 2.556 126 A HA 0.877 5.198 4.320 0.002 0.000 0.294 126 A C -1.568 176.079 177.584 0.104 0.000 1.091 126 A CA -0.537 51.538 52.037 0.064 0.000 0.704 126 A CB 2.184 21.212 19.000 0.046 0.000 1.300 126 A HN 0.340 nan 8.150 nan 0.000 0.406 127 V N 2.410 122.409 119.914 0.142 0.000 2.357 127 V HA 0.354 4.476 4.120 0.002 0.000 0.281 127 V C -0.351 175.743 176.094 -0.000 0.000 1.015 127 V CA -0.404 61.945 62.300 0.082 0.000 0.827 127 V CB 1.028 33.011 31.823 0.266 0.000 1.018 127 V HN 0.977 nan 8.190 nan 0.000 0.432 128 E N 3.961 124.042 120.200 -0.198 0.000 2.214 128 E HA 0.662 5.013 4.350 0.002 0.000 0.274 128 E C -1.557 174.687 176.600 -0.593 0.000 0.977 128 E CA -0.734 55.541 56.400 -0.209 0.000 0.827 128 E CB 1.746 31.368 29.700 -0.130 0.000 1.130 128 E HN 0.388 nan 8.360 nan 0.000 0.394 129 F N 2.042 121.802 119.950 -0.316 0.000 2.359 129 F HA 0.277 4.805 4.527 0.002 0.000 0.369 129 F C -0.423 175.246 175.800 -0.218 0.000 1.084 129 F CA -0.898 56.826 58.000 -0.461 0.000 1.096 129 F CB 0.974 39.644 39.000 -0.551 0.000 1.335 129 F HN 0.300 nan 8.300 nan 0.000 0.457 130 D N 0.771 120.995 120.400 -0.292 0.000 2.175 130 D HA 0.321 4.963 4.640 0.002 0.000 0.248 130 D C 0.990 177.228 176.300 -0.103 0.000 1.047 130 D CA -0.048 53.735 54.000 -0.361 0.000 0.883 130 D CB 2.014 42.154 40.800 -1.100 0.000 1.180 130 D HN 0.538 nan 8.370 nan 0.000 0.438 131 T N -2.428 112.095 114.554 -0.051 0.000 3.058 131 T HA 0.148 4.499 4.350 0.002 0.000 0.278 131 T C 0.549 175.274 174.700 0.043 0.000 0.974 131 T CA -0.505 61.611 62.100 0.027 0.000 0.893 131 T CB -0.337 68.594 68.868 0.105 0.000 1.138 131 T HN 0.287 nan 8.240 nan 0.000 0.529 132 F N 1.243 121.276 119.950 0.138 0.000 2.380 132 F HA 0.681 5.209 4.527 0.002 0.000 0.325 132 F C 0.031 175.940 175.800 0.182 0.000 1.136 132 F CA -2.555 55.527 58.000 0.137 0.000 1.171 132 F CB -0.269 38.809 39.000 0.129 0.000 1.230 132 F HN 0.204 nan 8.300 nan 0.000 0.554 133 Y N -0.062 120.539 120.300 0.501 0.000 2.335 133 Y HA 0.797 5.348 4.550 0.002 0.000 0.339 133 Y C -0.598 175.577 175.900 0.459 0.000 0.987 133 Y CA -1.530 56.808 58.100 0.397 0.000 1.140 133 Y CB 0.704 39.298 38.460 0.224 0.000 1.173 133 Y HN 1.273 nan 8.280 nan 0.000 0.486 134 A N 3.021 126.143 122.820 0.503 0.000 2.360 134 A HA 0.588 4.910 4.320 0.002 0.000 0.309 134 A C 0.801 178.477 177.584 0.155 0.000 1.311 134 A CA 0.025 52.286 52.037 0.374 0.000 0.805 134 A CB 0.208 19.575 19.000 0.612 0.000 1.144 134 A HN 1.943 nan 8.150 nan 0.000 0.486 135 Q N 0.662 120.511 119.800 0.082 0.000 2.591 135 Q HA 0.128 4.469 4.340 0.002 0.000 0.219 135 Q C 0.787 176.754 176.000 -0.055 0.000 0.981 135 Q CA 2.034 57.841 55.803 0.006 0.000 0.945 135 Q CB -1.143 nan 28.738 nan 0.000 0.985 135 Q HN 1.276 nan 8.270 nan 0.000 0.542 136 D N -1.389 118.968 120.400 -0.071 0.000 2.431 136 D HA 0.537 5.178 4.640 0.002 0.000 0.213 136 D C 1.006 177.136 176.300 -0.283 0.000 1.130 136 D CA 0.575 54.499 54.000 -0.126 0.000 0.834 136 D CB -0.320 nan 40.800 nan 0.000 0.985 136 D HN 0.892 nan 8.370 nan 0.000 0.504 137 S N 0.668 116.085 115.700 -0.473 0.000 2.544 137 S HA 0.296 4.767 4.470 0.002 0.000 0.290 137 S C 0.998 175.132 174.600 -0.777 0.000 1.276 137 S CA -0.033 57.493 58.200 -1.122 0.000 1.075 137 S CB 0.108 62.288 63.200 -1.701 0.000 0.849 137 S HN 0.372 nan 8.310 nan 0.000 0.494 138 N N 0.831 119.108 118.700 -0.705 0.000 2.171 138 N HA 0.057 4.798 4.740 0.002 0.000 0.212 138 N C 0.599 175.939 175.510 -0.283 0.000 1.184 138 N CA 0.932 53.758 53.050 -0.372 0.000 0.888 138 N CB 0.998 39.349 38.487 -0.227 0.000 1.038 138 N HN 0.771 nan 8.380 nan 0.000 0.517 139 T N -3.075 111.274 114.554 -0.342 0.000 3.332 139 T HA 0.300 4.651 4.350 0.002 0.000 0.304 139 T C -0.444 174.313 174.700 0.095 0.000 0.971 139 T CA -0.654 61.411 62.100 -0.058 0.000 0.954 139 T CB -0.471 68.444 68.868 0.079 0.000 1.175 139 T HN 0.288 nan 8.240 nan 0.000 0.519 140 W N -0.457 120.749 121.300 -0.158 0.000 3.161 140 W HA 0.625 5.287 4.660 0.002 0.000 0.314 140 W C -2.161 174.267 176.519 -0.152 0.000 1.245 140 W CA -1.032 56.195 57.345 -0.196 0.000 1.191 140 W CB 0.293 29.468 29.460 -0.474 0.000 1.392 140 W HN -0.113 nan 8.180 nan 0.000 0.568 141 D N 4.571 125.060 120.400 0.148 0.000 2.344 141 D HA 0.114 4.755 4.640 0.002 0.000 0.253 141 D C -0.790 175.634 176.300 0.206 0.000 1.255 141 D CA -1.447 52.601 54.000 0.081 0.000 0.894 141 D CB 1.571 42.433 40.800 0.104 0.000 1.067 141 D HN 0.276 nan 8.370 nan 0.000 0.492 142 P HA -0.164 nan 4.420 nan 0.000 0.219 142 P C 0.920 178.329 177.300 0.181 0.000 1.146 142 P CA 1.030 64.233 63.100 0.170 0.000 0.808 142 P CB -0.121 31.584 31.700 0.008 0.000 0.779 143 N N -1.254 117.514 118.700 0.113 0.000 2.571 143 N HA 0.074 4.815 4.740 0.002 0.000 0.189 143 N C 0.771 176.338 175.510 0.096 0.000 1.154 143 N CA 0.861 53.965 53.050 0.091 0.000 0.907 143 N CB -0.824 nan 38.487 nan 0.000 0.977 143 N HN 0.469 nan 8.380 nan 0.000 0.449 144 Y N -1.038 119.343 120.300 0.134 0.000 2.544 144 Y HA 0.727 5.278 4.550 0.002 0.000 0.342 144 Y C -2.838 173.147 175.900 0.142 0.000 1.062 144 Y CA -2.739 55.427 58.100 0.110 0.000 1.023 144 Y CB 0.991 39.513 38.460 0.103 0.000 1.308 144 Y HN 0.114 nan 8.280 nan 0.000 0.457 145 P HA 0.232 nan 4.420 nan 0.000 0.270 145 P C -0.906 176.528 177.300 0.223 0.000 1.223 145 P CA 0.988 64.143 63.100 0.092 0.000 0.785 145 P CB 0.926 32.604 31.700 -0.037 0.000 0.923 146 H N -0.515 118.547 119.070 -0.013 0.000 3.016 146 H HA 0.530 5.087 4.556 0.002 0.000 0.362 146 H C -1.318 173.890 175.328 -0.201 0.000 1.233 146 H CA -1.101 54.905 56.048 -0.069 0.000 1.124 146 H CB 0.658 30.245 29.762 -0.291 0.000 1.850 146 H HN 0.220 nan 8.280 nan 0.000 0.549 147 I N 1.163 121.531 120.570 -0.337 0.000 2.377 147 I HA 0.543 4.714 4.170 0.002 0.000 0.293 147 I C 0.385 176.247 176.117 -0.425 0.000 0.987 147 I CA -0.509 60.384 61.300 -0.679 0.000 1.185 147 I CB 1.892 39.463 38.000 -0.715 0.000 1.341 147 I HN 0.783 nan 8.210 nan 0.000 0.455 148 G N 6.428 114.940 108.800 -0.480 0.000 2.620 148 G HA2 0.705 4.666 3.960 0.002 0.000 0.301 148 G HA3 0.705 4.666 3.960 0.002 0.000 0.301 148 G C -1.092 173.699 174.900 -0.182 0.000 1.347 148 G CA -0.520 44.449 45.100 -0.219 0.000 0.971 148 G HN 0.440 nan 8.290 nan 0.000 0.488 149 I N 1.629 122.136 120.570 -0.106 0.000 2.331 149 I HA 0.270 4.442 4.170 0.002 0.000 0.292 149 I C -0.887 175.201 176.117 -0.049 0.000 0.998 149 I CA -0.712 60.553 61.300 -0.058 0.000 1.267 149 I CB 1.764 39.738 38.000 -0.043 0.000 1.386 149 I HN 0.239 nan 8.210 nan 0.000 0.476 150 D N 6.172 126.586 120.400 0.023 0.000 2.278 150 D HA 0.474 5.115 4.640 0.002 0.000 0.245 150 D C -0.696 175.658 176.300 0.090 0.000 1.052 150 D CA -0.200 53.840 54.000 0.067 0.000 0.834 150 D CB 2.679 43.598 40.800 0.198 0.000 1.194 150 D HN 0.025 nan 8.370 nan 0.000 0.481 151 V N 2.512 122.472 119.914 0.078 0.000 2.443 151 V HA 0.273 4.394 4.120 0.002 0.000 0.293 151 V C 0.710 176.865 176.094 0.102 0.000 1.021 151 V CA -0.562 61.795 62.300 0.094 0.000 0.848 151 V CB 1.071 32.957 31.823 0.105 0.000 0.998 151 V HN 0.792 nan 8.190 nan 0.000 0.424 152 N N 3.052 121.820 118.700 0.113 0.000 1.170 152 N HA -0.304 4.437 4.740 0.002 0.000 0.121 152 N C 1.566 177.172 175.510 0.159 0.000 0.786 152 N CA 1.876 54.996 53.050 0.117 0.000 0.876 152 N CB -1.201 37.337 38.487 0.085 0.000 1.094 152 N HN 1.320 nan 8.380 nan 0.000 0.586 153 S N 0.021 115.788 115.700 0.113 0.000 2.603 153 S HA 0.284 4.755 4.470 0.002 0.000 0.220 153 S C 0.498 175.111 174.600 0.022 0.000 0.967 153 S CA 0.133 58.390 58.200 0.094 0.000 0.920 153 S CB -0.468 62.772 63.200 0.067 0.000 0.773 153 S HN 0.574 nan 8.310 nan 0.000 0.529 154 I N 2.885 123.472 120.570 0.029 0.000 2.287 154 I HA 0.305 4.477 4.170 0.002 0.000 0.290 154 I C 0.320 176.415 176.117 -0.036 0.000 1.069 154 I CA -0.497 60.799 61.300 -0.007 0.000 1.237 154 I CB 0.542 38.547 38.000 0.010 0.000 1.418 154 I HN -0.022 nan 8.210 nan 0.000 0.481 155 R N 4.075 124.515 120.500 -0.101 0.000 2.390 155 R HA 0.321 4.662 4.340 0.002 0.000 0.291 155 R C 0.406 176.713 176.300 0.011 0.000 1.070 155 R CA -0.306 55.722 56.100 -0.121 0.000 1.014 155 R CB 0.952 31.084 30.300 -0.280 0.000 1.007 155 R HN 0.650 nan 8.270 nan 0.000 0.466 156 S N 0.532 116.238 115.700 0.009 0.000 3.711 156 S HA -0.114 4.358 4.470 0.002 0.000 0.374 156 S C 1.231 175.825 174.600 -0.010 0.000 0.969 156 S CA 0.531 58.760 58.200 0.049 0.000 1.198 156 S CB -1.569 61.783 63.200 0.253 0.000 0.903 156 S HN 0.698 nan 8.310 nan 0.000 0.493 157 V N -2.371 117.458 119.914 -0.142 0.000 2.720 157 V HA 0.226 4.347 4.120 0.002 0.000 0.256 157 V C 0.725 176.609 176.094 -0.350 0.000 1.082 157 V CA 1.951 64.084 62.300 -0.278 0.000 1.101 157 V CB -0.299 31.212 31.823 -0.520 0.000 0.693 157 V HN 0.608 nan 8.190 nan 0.000 0.479 158 K N -0.145 120.093 120.400 -0.270 0.000 2.557 158 K HA 0.570 4.891 4.320 0.002 0.000 0.261 158 K C -0.719 175.862 176.600 -0.032 0.000 0.932 158 K CA 0.180 56.381 56.287 -0.143 0.000 0.829 158 K CB 2.334 34.723 32.500 -0.184 0.000 1.358 158 K HN 0.456 nan 8.250 nan 0.000 0.430 159 T N -1.517 113.065 114.554 0.046 0.000 2.778 159 T HA 0.723 5.074 4.350 0.002 0.000 0.293 159 T C -1.461 173.299 174.700 0.100 0.000 1.144 159 T CA -0.774 61.377 62.100 0.084 0.000 1.010 159 T CB 1.652 70.635 68.868 0.191 0.000 1.325 159 T HN 0.402 nan 8.240 nan 0.000 0.515 160 V N -0.313 119.670 119.914 0.116 0.000 3.000 160 V HA 0.770 4.891 4.120 0.002 0.000 0.300 160 V C -0.262 175.960 176.094 0.212 0.000 1.251 160 V CA -0.117 62.275 62.300 0.153 0.000 0.972 160 V CB 1.432 33.341 31.823 0.145 0.000 1.065 160 V HN 1.539 nan 8.190 nan 0.000 0.431 161 K N 3.773 124.321 120.400 0.247 0.000 2.414 161 K HA 0.503 4.825 4.320 0.002 0.000 0.272 161 K C -0.969 175.874 176.600 0.404 0.000 0.993 161 K CA 0.616 57.074 56.287 0.286 0.000 0.964 161 K CB 0.604 33.246 32.500 0.237 0.000 0.925 161 K HN 1.346 nan 8.250 nan 0.000 0.487 162 W N 0.809 122.156 121.300 0.078 0.000 3.062 162 W HA 0.533 5.195 4.660 0.002 0.000 0.336 162 W C -1.739 174.784 176.519 0.006 0.000 1.224 162 W CA -0.943 56.325 57.345 -0.128 0.000 1.159 162 W CB 1.570 30.831 29.460 -0.332 0.000 1.454 162 W HN 0.724 nan 8.180 nan 0.000 0.569 163 D N 2.438 122.454 120.400 -0.640 0.000 2.362 163 D HA 0.347 4.988 4.640 0.002 0.000 0.247 163 D C -0.847 174.866 176.300 -0.979 0.000 1.050 163 D CA -0.746 52.944 54.000 -0.517 0.000 0.839 163 D CB 1.690 42.441 40.800 -0.080 0.000 1.283 163 D HN 0.254 nan 8.370 nan 0.000 0.477 164 R N 2.216 122.276 120.500 -0.734 0.000 2.265 164 R HA 0.441 4.782 4.340 0.002 0.000 0.314 164 R C -0.620 175.482 176.300 -0.330 0.000 1.053 164 R CA -0.520 55.215 56.100 -0.609 0.000 0.931 164 R CB 0.517 30.577 30.300 -0.399 0.000 1.024 164 R HN 0.434 nan 8.270 nan 0.000 0.457 165 R N 3.401 123.757 120.500 -0.240 0.000 2.422 165 R HA 0.099 4.441 4.340 0.002 0.000 0.307 165 R C -1.231 175.008 176.300 -0.103 0.000 1.004 165 R CA -0.832 55.123 56.100 -0.243 0.000 0.882 165 R CB 1.368 31.360 30.300 -0.513 0.000 1.164 165 R HN 0.677 nan 8.270 nan 0.000 0.489 166 D N 1.104 121.455 120.400 -0.083 0.000 2.531 166 D HA 0.043 4.684 4.640 0.002 0.000 0.239 166 D C 1.341 177.631 176.300 -0.016 0.000 1.144 166 D CA 2.258 56.236 54.000 -0.036 0.000 0.869 166 D CB 0.582 41.358 40.800 -0.041 0.000 1.160 166 D HN 0.737 nan 8.370 nan 0.000 0.484 167 G N 2.825 111.636 108.800 0.018 0.000 2.189 167 G HA2 -0.340 3.621 3.960 0.002 0.000 0.267 167 G HA3 -0.340 3.621 3.960 0.002 0.000 0.267 167 G C 0.282 175.205 174.900 0.038 0.000 0.975 167 G CA 0.425 45.543 45.100 0.029 0.000 0.644 167 G HN 0.601 nan 8.290 nan 0.000 0.537 168 Q N 0.600 120.425 119.800 0.041 0.000 2.243 168 Q HA 0.544 4.885 4.340 0.002 0.000 0.252 168 Q C -0.160 175.929 176.000 0.148 0.000 0.909 168 Q CA -0.266 55.580 55.803 0.071 0.000 0.922 168 Q CB 1.357 30.088 28.738 -0.012 0.000 1.215 168 Q HN 0.259 nan 8.270 nan 0.000 0.427 169 S N 2.132 117.897 115.700 0.108 0.000 2.528 169 S HA 0.253 4.724 4.470 0.002 0.000 0.277 169 S C -0.563 174.009 174.600 -0.046 0.000 1.297 169 S CA -0.526 57.679 58.200 0.008 0.000 1.052 169 S CB 0.368 63.572 63.200 0.007 0.000 0.917 169 S HN 0.364 nan 8.310 nan 0.000 0.492 170 L N 4.174 125.156 121.223 -0.402 0.000 2.296 170 L HA 0.516 4.857 4.340 0.002 0.000 0.286 170 L C -0.753 175.807 176.870 -0.517 0.000 1.023 170 L CA -0.338 54.126 54.840 -0.627 0.000 0.812 170 L CB 0.917 42.373 42.059 -1.006 0.000 1.223 170 L HN 0.450 nan 8.230 nan 0.000 0.421 171 N N 3.253 121.755 118.700 -0.329 0.000 2.438 171 N HA 0.627 5.368 4.740 0.002 0.000 0.282 171 N C -1.284 174.035 175.510 -0.318 0.000 1.037 171 N CA -0.266 52.629 53.050 -0.260 0.000 0.942 171 N CB 1.808 40.212 38.487 -0.137 0.000 1.136 171 N HN 0.358 nan 8.380 nan 0.000 0.481 172 V N 2.323 121.951 119.914 -0.477 0.000 2.735 172 V HA 0.521 4.643 4.120 0.002 0.000 0.310 172 V C -0.968 174.820 176.094 -0.508 0.000 1.061 172 V CA -0.870 61.103 62.300 -0.545 0.000 0.913 172 V CB 1.882 33.171 31.823 -0.891 0.000 1.005 172 V HN 0.414 nan 8.190 nan 0.000 0.428 173 L N 5.148 126.221 121.223 -0.250 0.000 2.376 173 L HA 0.771 5.112 4.340 0.002 0.000 0.275 173 L C -0.923 175.922 176.870 -0.041 0.000 0.987 173 L CA -0.125 54.636 54.840 -0.132 0.000 0.828 173 L CB 1.883 43.898 42.059 -0.073 0.000 1.249 173 L HN 0.447 nan 8.230 nan 0.000 0.409 174 V N 3.865 123.790 119.914 0.019 0.000 2.409 174 V HA 0.738 4.860 4.120 0.002 0.000 0.291 174 V C 0.021 176.193 176.094 0.130 0.000 1.020 174 V CA -0.139 62.236 62.300 0.125 0.000 0.848 174 V CB 1.783 33.734 31.823 0.212 0.000 0.990 174 V HN 0.895 nan 8.190 nan 0.000 0.430 175 T N 1.943 116.544 114.554 0.078 0.000 2.900 175 T HA 0.788 5.140 4.350 0.002 0.000 0.295 175 T C -1.202 173.443 174.700 -0.092 0.000 1.044 175 T CA -0.627 61.455 62.100 -0.029 0.000 0.995 175 T CB 2.081 70.909 68.868 -0.066 0.000 1.072 175 T HN 0.382 nan 8.240 nan 0.000 0.473 176 F N 2.822 122.435 119.950 -0.562 0.000 2.539 176 F HA 0.606 5.134 4.527 0.002 0.000 0.318 176 F C -1.009 174.523 175.800 -0.446 0.000 1.135 176 F CA -1.141 56.491 58.000 -0.614 0.000 0.915 176 F CB 1.865 40.143 39.000 -1.203 0.000 1.176 176 F HN 0.719 nan 8.300 nan 0.000 0.440 177 N N 8.212 126.329 118.700 -0.973 0.000 2.511 177 N HA 0.350 5.092 4.740 0.002 0.000 0.249 177 N C -2.105 172.777 175.510 -1.046 0.000 0.971 177 N CA -2.488 50.112 53.050 -0.750 0.000 0.938 177 N CB 2.165 40.395 38.487 -0.428 0.000 1.131 177 N HN 0.347 nan 8.380 nan 0.000 0.505 178 P HA -0.077 nan 4.420 nan 0.000 0.222 178 P C 0.833 177.947 177.300 -0.310 0.000 1.147 178 P CA 0.866 63.645 63.100 -0.535 0.000 0.790 178 P CB 0.531 32.136 31.700 -0.159 0.000 0.780 179 S N -0.206 115.330 115.700 -0.274 0.000 2.383 179 S HA -0.070 4.401 4.470 0.002 0.000 0.227 179 S C 1.933 176.429 174.600 -0.173 0.000 1.026 179 S CA 2.028 60.121 58.200 -0.178 0.000 0.981 179 S CB -0.868 62.244 63.200 -0.147 0.000 0.818 179 S HN 0.463 nan 8.310 nan 0.000 0.472 180 T N -1.886 112.531 114.554 -0.228 0.000 2.990 180 T HA 0.313 4.665 4.350 0.002 0.000 0.250 180 T C 0.654 175.240 174.700 -0.189 0.000 1.041 180 T CA -0.218 61.773 62.100 -0.181 0.000 1.010 180 T CB -0.038 68.730 68.868 -0.167 0.000 1.003 180 T HN 0.270 nan 8.240 nan 0.000 0.499 181 R N 0.823 121.139 120.500 -0.307 0.000 3.951 181 R HA -0.102 4.239 4.340 0.002 0.000 0.352 181 R C -1.005 175.261 176.300 -0.057 0.000 1.178 181 R CA 0.506 56.486 56.100 -0.199 0.000 0.949 181 R CB -2.097 28.204 30.300 0.001 0.000 1.452 181 R HN 0.439 nan 8.270 nan 0.000 0.540 182 N N 1.187 119.773 118.700 -0.189 0.000 2.488 182 N HA 0.170 4.912 4.740 0.002 0.000 0.274 182 N C -0.534 175.012 175.510 0.060 0.000 1.111 182 N CA -0.222 52.800 53.050 -0.048 0.000 0.974 182 N CB 1.170 39.610 38.487 -0.080 0.000 1.089 182 N HN 0.025 nan 8.380 nan 0.000 0.465 183 L N 3.283 124.631 121.223 0.210 0.000 2.276 183 L HA 0.387 4.728 4.340 0.002 0.000 0.286 183 L C -0.910 176.058 176.870 0.164 0.000 1.024 183 L CA -0.452 54.548 54.840 0.266 0.000 0.826 183 L CB 0.484 42.729 42.059 0.310 0.000 1.211 183 L HN 0.322 nan 8.230 nan 0.000 0.422 184 D N 4.149 124.614 120.400 0.108 0.000 2.192 184 D HA 0.533 5.174 4.640 0.002 0.000 0.246 184 D C -0.823 175.532 176.300 0.091 0.000 1.042 184 D CA -0.030 54.017 54.000 0.078 0.000 0.847 184 D CB 2.388 43.204 40.800 0.028 0.000 1.186 184 D HN 0.235 nan 8.370 nan 0.000 0.461 185 V N 2.150 122.116 119.914 0.086 0.000 2.487 185 V HA 0.476 4.597 4.120 0.002 0.000 0.298 185 V C -0.308 175.824 176.094 0.063 0.000 1.028 185 V CA -0.753 61.599 62.300 0.086 0.000 0.860 185 V CB 2.066 33.940 31.823 0.084 0.000 0.991 185 V HN 0.288 nan 8.190 nan 0.000 0.427 186 V N 3.788 123.729 119.914 0.046 0.000 2.525 186 V HA 0.875 4.996 4.120 0.002 0.000 0.299 186 V C 0.034 176.142 176.094 0.023 0.000 1.034 186 V CA -0.421 61.902 62.300 0.038 0.000 0.863 186 V CB 1.766 33.596 31.823 0.011 0.000 0.999 186 V HN 1.010 nan 8.190 nan 0.000 0.423 187 A N 3.494 126.361 122.820 0.077 0.000 2.386 187 A HA 1.015 5.336 4.320 0.002 0.000 0.311 187 A C -0.163 177.480 177.584 0.098 0.000 1.068 187 A CA -0.386 51.677 52.037 0.042 0.000 0.743 187 A CB 1.982 21.030 19.000 0.081 0.000 1.258 187 A HN 1.041 nan 8.150 nan 0.000 0.429 188 T N -0.920 113.618 114.554 -0.026 0.000 2.923 188 T HA 0.663 5.015 4.350 0.002 0.000 0.311 188 T C -0.809 173.851 174.700 -0.067 0.000 1.183 188 T CA -0.443 61.664 62.100 0.012 0.000 1.020 188 T CB 0.609 69.483 68.868 0.010 0.000 1.165 188 T HN 0.445 nan 8.240 nan 0.000 0.482 189 Y N 1.026 121.410 120.300 0.141 0.000 2.340 189 Y HA 0.383 4.935 4.550 0.002 0.000 0.327 189 Y C 2.410 178.332 175.900 0.037 0.000 1.321 189 Y CA 0.004 58.157 58.100 0.087 0.000 1.433 189 Y CB 1.153 39.685 38.460 0.121 0.000 1.373 189 Y HN 0.907 nan 8.280 nan 0.000 0.538 190 S N -1.004 114.828 115.700 0.220 0.000 2.469 190 S HA -0.175 4.296 4.470 0.002 0.000 0.238 190 S C 0.814 175.465 174.600 0.085 0.000 0.998 190 S CA 1.345 59.610 58.200 0.109 0.000 0.957 190 S CB -0.497 62.752 63.200 0.080 0.000 0.764 190 S HN 0.790 nan 8.310 nan 0.000 0.514 191 D N -0.123 120.340 120.400 0.104 0.000 2.339 191 D HA 0.301 4.942 4.640 0.002 0.000 0.217 191 D C 1.407 177.742 176.300 0.058 0.000 1.050 191 D CA 0.525 54.562 54.000 0.062 0.000 0.856 191 D CB -0.489 40.336 40.800 0.043 0.000 0.922 191 D HN 0.538 nan 8.370 nan 0.000 0.518 192 G N -0.368 108.477 108.800 0.075 0.000 2.194 192 G HA2 -0.268 3.693 3.960 0.002 0.000 0.236 192 G HA3 -0.268 3.693 3.960 0.002 0.000 0.236 192 G C 0.452 175.374 174.900 0.037 0.000 0.987 192 G CA 0.138 45.265 45.100 0.045 0.000 0.635 192 G HN 0.417 nan 8.290 nan 0.000 0.520 193 T N 1.749 116.350 114.554 0.080 0.000 2.871 193 T HA 0.365 4.716 4.350 0.002 0.000 0.296 193 T C 0.503 175.165 174.700 -0.064 0.000 0.998 193 T CA 0.678 62.790 62.100 0.020 0.000 1.162 193 T CB 0.959 69.918 68.868 0.153 0.000 0.947 193 T HN 0.573 nan 8.240 nan 0.000 0.536 194 R N 2.384 122.737 120.500 -0.245 0.000 2.637 194 R HA 0.492 4.833 4.340 0.002 0.000 0.291 194 R C -1.615 174.416 176.300 -0.448 0.000 0.963 194 R CA -0.735 55.233 56.100 -0.221 0.000 0.901 194 R CB 1.052 31.298 30.300 -0.090 0.000 1.160 194 R HN 0.603 nan 8.270 nan 0.000 0.457 195 Y N 1.225 121.575 120.300 0.084 0.000 2.391 195 Y HA 0.373 4.925 4.550 0.002 0.000 0.341 195 Y C -0.487 175.440 175.900 0.044 0.000 0.965 195 Y CA -0.799 57.357 58.100 0.094 0.000 1.067 195 Y CB 2.384 40.924 38.460 0.134 0.000 1.199 195 Y HN 0.459 nan 8.280 nan 0.000 0.450 196 E N 1.982 122.281 120.200 0.165 0.000 2.272 196 E HA 0.707 5.059 4.350 0.002 0.000 0.269 196 E C -1.658 174.998 176.600 0.094 0.000 0.877 196 E CA -1.091 55.369 56.400 0.101 0.000 0.755 196 E CB 3.414 33.153 29.700 0.064 0.000 1.192 196 E HN 0.341 nan 8.360 nan 0.000 0.422 197 V N 1.616 121.573 119.914 0.073 0.000 2.817 197 V HA 0.621 4.742 4.120 0.002 0.000 0.303 197 V C -1.578 174.567 176.094 0.085 0.000 1.151 197 V CA -0.228 62.114 62.300 0.070 0.000 0.929 197 V CB 2.136 33.978 31.823 0.031 0.000 1.030 197 V HN 0.659 nan 8.190 nan 0.000 0.427 198 S N 5.402 121.170 115.700 0.114 0.000 2.549 198 S HA 0.865 5.336 4.470 0.002 0.000 0.280 198 S C -1.877 172.868 174.600 0.241 0.000 1.109 198 S CA -0.385 57.899 58.200 0.141 0.000 0.905 198 S CB 1.846 65.100 63.200 0.091 0.000 1.081 198 S HN 1.032 nan 8.310 nan 0.000 0.477 199 Y N 1.297 121.634 120.300 0.062 0.000 2.521 199 Y HA 0.376 4.928 4.550 0.002 0.000 0.332 199 Y C -0.868 175.080 175.900 0.080 0.000 1.121 199 Y CA -0.584 57.554 58.100 0.063 0.000 1.037 199 Y CB 1.436 39.935 38.460 0.066 0.000 1.330 199 Y HN 0.758 nan 8.280 nan 0.000 0.452 200 E N 4.191 124.131 120.200 -0.434 0.000 2.259 200 E HA 0.494 4.846 4.350 0.002 0.000 0.281 200 E C -1.808 174.672 176.600 -0.201 0.000 1.037 200 E CA -0.319 55.925 56.400 -0.260 0.000 0.854 200 E CB 1.348 30.873 29.700 -0.293 0.000 1.051 200 E HN 0.470 nan 8.360 nan 0.000 0.409 201 V N 4.964 124.917 119.914 0.065 0.000 2.752 201 V HA 0.134 4.256 4.120 0.002 0.000 0.302 201 V C -1.518 174.658 176.094 0.136 0.000 1.133 201 V CA -0.893 61.470 62.300 0.105 0.000 0.919 201 V CB 2.034 33.959 31.823 0.170 0.000 1.026 201 V HN 0.756 nan 8.190 nan 0.000 0.429 202 D N 4.993 125.421 120.400 0.047 0.000 2.422 202 D HA 0.153 4.794 4.640 0.002 0.000 0.227 202 D C 1.331 177.576 176.300 -0.092 0.000 1.190 202 D CA 0.447 54.452 54.000 0.008 0.000 0.905 202 D CB 1.659 42.427 40.800 -0.053 0.000 1.034 202 D HN 0.648 nan 8.370 nan 0.000 0.507 203 V N 3.085 122.911 119.914 -0.146 0.000 2.568 203 V HA -0.237 3.884 4.120 0.002 0.000 0.253 203 V C 1.989 177.878 176.094 -0.341 0.000 1.072 203 V CA 1.211 63.372 62.300 -0.230 0.000 1.084 203 V CB -0.657 30.996 31.823 -0.283 0.000 0.676 203 V HN 0.392 nan 8.190 nan 0.000 0.469 204 R N 1.854 121.997 120.500 -0.595 0.000 2.193 204 R HA -0.059 4.283 4.340 0.002 0.000 0.229 204 R C 2.488 178.462 176.300 -0.542 0.000 1.110 204 R CA 1.505 56.923 56.100 -1.137 0.000 0.988 204 R CB -0.505 29.031 30.300 -1.273 0.000 0.871 204 R HN 0.818 nan 8.270 nan 0.000 0.458 205 S N -0.369 115.166 115.700 -0.274 0.000 2.558 205 S HA -0.006 4.465 4.470 0.002 0.000 0.217 205 S C 1.730 176.309 174.600 -0.036 0.000 0.975 205 S CA 0.513 58.643 58.200 -0.118 0.000 0.912 205 S CB 0.358 63.514 63.200 -0.073 0.000 0.776 205 S HN 0.233 nan 8.310 nan 0.000 0.526 206 V N -2.690 117.206 119.914 -0.031 0.000 3.480 206 V HA 0.546 4.667 4.120 0.002 0.000 0.263 206 V C 0.066 176.205 176.094 0.075 0.000 1.442 206 V CA -0.380 61.938 62.300 0.030 0.000 1.053 206 V CB -0.305 31.536 31.823 0.030 0.000 0.846 206 V HN 0.341 nan 8.190 nan 0.000 0.440 207 L N 2.472 123.760 121.223 0.107 0.000 2.354 207 L HA 0.641 4.982 4.340 0.002 0.000 0.269 207 L C -2.489 174.641 176.870 0.433 0.000 1.005 207 L CA -2.060 52.902 54.840 0.203 0.000 0.819 207 L CB 2.733 44.887 42.059 0.159 0.000 1.311 207 L HN -0.022 nan 8.230 nan 0.000 0.423 208 P HA 0.070 nan 4.420 nan 0.000 0.274 208 P C -0.048 177.386 177.300 0.224 0.000 1.260 208 P CA -0.228 63.055 63.100 0.304 0.000 0.793 208 P CB 0.961 32.759 31.700 0.163 0.000 1.048 209 E N -0.455 119.592 120.200 -0.256 0.000 2.085 209 E HA -0.152 4.200 4.350 0.002 0.000 0.194 209 E C -0.083 176.388 176.600 -0.215 0.000 0.994 209 E CA 1.492 57.493 56.400 -0.665 0.000 0.801 209 E CB -0.063 29.260 29.700 -0.628 0.000 0.743 209 E HN 0.469 nan 8.360 nan 0.000 0.453 210 W N 0.397 121.664 121.300 -0.054 0.000 2.573 210 W HA 0.372 5.033 4.660 0.001 0.000 0.326 210 W C -0.208 176.311 176.519 0.000 0.000 1.049 210 W CA -0.702 56.634 57.345 -0.015 0.000 1.220 210 W CB 1.285 30.681 29.460 -0.105 0.000 1.373 210 W HN -0.241 nan 8.180 nan 0.000 0.507 211 V N 0.124 120.168 119.914 0.218 0.000 3.165 211 V HA 0.703 4.824 4.120 0.002 0.000 0.309 211 V C -0.794 175.328 176.094 0.046 0.000 1.267 211 V CA -1.820 60.535 62.300 0.092 0.000 1.067 211 V CB 2.216 34.050 31.823 0.019 0.000 1.082 211 V HN 0.548 nan 8.190 nan 0.000 0.451 212 R N 0.155 120.616 120.500 -0.065 0.000 2.740 212 R HA 0.839 5.180 4.340 0.002 0.000 0.282 212 R C -1.175 174.944 176.300 -0.302 0.000 0.969 212 R CA -0.572 55.459 56.100 -0.116 0.000 0.918 212 R CB 2.302 32.533 30.300 -0.115 0.000 1.175 212 R HN 0.991 nan 8.270 nan 0.000 0.464 213 V N -1.110 118.636 119.914 -0.280 0.000 2.815 213 V HA 1.022 5.143 4.120 0.002 0.000 0.314 213 V C 0.157 176.009 176.094 -0.403 0.000 1.064 213 V CA -0.326 61.703 62.300 -0.452 0.000 0.952 213 V CB 1.593 33.236 31.823 -0.300 0.000 1.020 213 V HN 0.972 nan 8.190 nan 0.000 0.439 214 G N 1.654 109.911 108.800 -0.905 0.000 2.364 214 G HA2 0.597 4.559 3.960 0.002 0.000 0.286 214 G HA3 0.597 4.559 3.960 0.002 0.000 0.286 214 G C -2.018 172.246 174.900 -1.060 0.000 1.241 214 G CA -0.620 44.004 45.100 -0.794 0.000 0.887 214 G HN 0.732 nan 8.290 nan 0.000 0.484 215 F N -0.215 119.576 119.950 -0.265 0.000 2.603 215 F HA 0.871 5.399 4.527 0.002 0.000 0.317 215 F C 0.410 176.229 175.800 0.033 0.000 1.066 215 F CA -0.818 57.120 58.000 -0.102 0.000 0.941 215 F CB 2.527 41.295 39.000 -0.387 0.000 1.291 215 F HN 0.565 nan 8.300 nan 0.000 0.472 216 S N 0.627 116.339 115.700 0.020 0.000 2.546 216 S HA 0.946 5.418 4.470 0.002 0.000 0.274 216 S C -1.512 172.961 174.600 -0.211 0.000 1.121 216 S CA -0.213 57.868 58.200 -0.198 0.000 0.887 216 S CB 1.583 64.447 63.200 -0.560 0.000 1.094 216 S HN 1.195 nan 8.310 nan 0.000 0.474 217 A N 1.528 124.196 122.820 -0.253 0.000 2.612 217 A HA 0.983 5.305 4.320 0.002 0.000 0.293 217 A C -1.044 176.316 177.584 -0.374 0.000 1.075 217 A CA -0.134 51.662 52.037 -0.401 0.000 0.680 217 A CB 1.018 19.679 19.000 -0.565 0.000 1.279 217 A HN 1.878 nan 8.150 nan 0.000 0.411 218 A N 0.006 122.567 122.820 -0.431 0.000 2.608 218 A HA 0.865 5.186 4.320 0.002 0.000 0.292 218 A C -0.752 176.790 177.584 -0.069 0.000 1.066 218 A CA -0.148 51.769 52.037 -0.202 0.000 0.676 218 A CB 1.225 20.153 19.000 -0.119 0.000 1.277 218 A HN 1.586 nan 8.150 nan 0.000 0.413 219 S N -0.377 115.352 115.700 0.050 0.000 2.557 219 S HA 0.706 5.177 4.470 0.002 0.000 0.291 219 S C 0.589 175.253 174.600 0.106 0.000 1.116 219 S CA 0.003 58.302 58.200 0.164 0.000 0.992 219 S CB 1.770 65.137 63.200 0.280 0.000 1.028 219 S HN 1.440 nan 8.310 nan 0.000 0.484 220 G N 1.054 109.918 108.800 0.106 0.000 3.387 220 G HA2 0.217 4.178 3.960 0.002 0.000 0.195 220 G HA3 0.217 4.178 3.960 0.002 0.000 0.195 220 G C 0.775 175.747 174.900 0.120 0.000 1.853 220 G CA -0.028 45.114 45.100 0.070 0.000 0.879 220 G HN 0.674 nan 8.290 nan 0.000 0.651 221 E N -0.384 119.880 120.200 0.108 0.000 2.072 221 E HA -0.042 4.309 4.350 0.002 0.000 0.191 221 E C 0.601 177.345 176.600 0.240 0.000 0.985 221 E CA 0.700 57.184 56.400 0.140 0.000 0.801 221 E CB 0.060 29.814 29.700 0.089 0.000 0.750 221 E HN 0.307 nan 8.360 nan 0.000 0.452 222 Q N -0.561 119.344 119.800 0.175 0.000 2.221 222 Q HA 0.322 4.663 4.340 0.002 0.000 0.242 222 Q C -1.143 174.979 176.000 0.202 0.000 0.940 222 Q CA -0.197 55.655 55.803 0.083 0.000 0.896 222 Q CB 1.135 29.890 28.738 0.027 0.000 1.226 222 Q HN 0.210 nan 8.270 nan 0.000 0.463 223 Y N -2.291 118.056 120.300 0.078 0.000 2.638 223 Y HA 0.706 5.258 4.550 0.002 0.000 0.335 223 Y C -1.056 174.880 175.900 0.061 0.000 1.155 223 Y CA -1.305 56.850 58.100 0.091 0.000 1.046 223 Y CB 1.276 39.780 38.460 0.072 0.000 1.303 223 Y HN 0.621 nan 8.280 nan 0.000 0.460 224 Q N -0.725 119.196 119.800 0.203 0.000 2.776 224 Q HA 0.481 4.822 4.340 0.002 0.000 0.289 224 Q C -1.595 174.371 176.000 -0.055 0.000 0.912 224 Q CA -0.973 54.842 55.803 0.021 0.000 0.789 224 Q CB 1.830 30.503 28.738 -0.107 0.000 1.498 224 Q HN 0.910 nan 8.270 nan 0.000 0.408 225 T N -1.041 113.469 114.554 -0.074 0.000 2.899 225 T HA 0.448 4.799 4.350 0.002 0.000 0.295 225 T C -0.555 174.000 174.700 -0.241 0.000 1.033 225 T CA -0.186 61.892 62.100 -0.037 0.000 1.084 225 T CB 0.324 69.208 68.868 0.026 0.000 0.979 225 T HN 0.627 nan 8.240 nan 0.000 0.532 226 H N 0.263 119.371 119.070 0.063 0.000 2.541 226 H HA 0.368 4.925 4.556 0.002 0.000 0.246 226 H C -0.435 174.901 175.328 0.013 0.000 1.341 226 H CA -0.561 55.507 56.048 0.032 0.000 1.469 226 H CB 0.416 30.160 29.762 -0.029 0.000 1.472 226 H HN 0.651 nan 8.280 nan 0.000 0.503 227 T N 3.174 117.808 114.554 0.133 0.000 2.727 227 T HA 0.140 4.491 4.350 0.002 0.000 0.298 227 T C 0.127 174.897 174.700 0.117 0.000 0.942 227 T CA -0.582 61.581 62.100 0.104 0.000 0.997 227 T CB 0.394 69.328 68.868 0.111 0.000 0.917 227 T HN 0.214 nan 8.240 nan 0.000 0.487 228 L N 4.214 125.432 121.223 -0.007 0.000 2.283 228 L HA 0.320 4.662 4.340 0.002 0.000 0.287 228 L C 0.999 177.964 176.870 0.158 0.000 1.073 228 L CA 0.351 55.155 54.840 -0.060 0.000 0.822 228 L CB 0.286 42.077 42.059 -0.448 0.000 1.186 228 L HN 0.609 nan 8.230 nan 0.000 0.436 229 E N 1.858 122.212 120.200 0.256 0.000 2.216 229 E HA 0.111 4.462 4.350 0.002 0.000 0.192 229 E C -0.086 176.715 176.600 0.335 0.000 0.973 229 E CA 0.632 57.212 56.400 0.300 0.000 0.851 229 E CB 0.321 30.132 29.700 0.185 0.000 0.804 229 E HN 0.737 nan 8.360 nan 0.000 0.477 230 S N -0.839 115.075 115.700 0.356 0.000 2.565 230 S HA 0.533 5.004 4.470 0.002 0.000 0.269 230 S C -2.111 172.778 174.600 0.482 0.000 1.153 230 S CA -1.075 57.267 58.200 0.237 0.000 0.835 230 S CB 1.667 64.960 63.200 0.155 0.000 1.122 230 S HN 0.211 nan 8.310 nan 0.000 0.462 231 W N 2.046 123.486 121.300 0.233 0.000 4.020 231 W HA 0.620 5.282 4.660 0.004 0.000 0.293 231 W C -1.584 175.226 176.519 0.485 0.000 1.236 231 W CA -0.113 57.492 57.345 0.434 0.000 1.265 231 W CB 1.202 30.988 29.460 0.544 0.000 1.248 231 W HN 1.299 nan 8.180 nan 0.000 0.501 232 S N 4.800 120.708 115.700 0.348 0.000 2.542 232 S HA 0.905 5.376 4.470 0.002 0.000 0.293 232 S C -1.548 172.943 174.600 -0.181 0.000 1.089 232 S CA -0.610 57.581 58.200 -0.015 0.000 0.961 232 S CB 2.681 65.895 63.200 0.024 0.000 1.062 232 S HN 0.769 nan 8.310 nan 0.000 0.483 233 F N 0.699 120.175 119.950 -0.790 0.000 2.641 233 F HA 0.716 5.244 4.527 0.001 0.000 0.308 233 F C -0.922 174.472 175.800 -0.677 0.000 1.105 233 F CA -0.007 57.533 58.000 -0.766 0.000 0.964 233 F CB 2.103 40.371 39.000 -1.219 0.000 1.294 233 F HN 0.879 nan 8.300 nan 0.000 0.442 234 T N 3.187 117.113 114.554 -1.047 0.000 2.956 234 T HA 0.653 5.004 4.350 0.002 0.000 0.312 234 T C -1.928 172.367 174.700 -0.676 0.000 1.151 234 T CA -0.389 61.337 62.100 -0.624 0.000 1.024 234 T CB 1.412 70.081 68.868 -0.331 0.000 1.140 234 T HN 0.857 nan 8.240 nan 0.000 0.473 235 S N 2.195 117.743 115.700 -0.253 0.000 2.536 235 S HA 0.793 5.264 4.470 0.002 0.000 0.271 235 S C -1.519 173.102 174.600 0.034 0.000 1.134 235 S CA -0.358 57.823 58.200 -0.032 0.000 0.897 235 S CB 1.861 65.164 63.200 0.172 0.000 1.094 235 S HN 0.829 nan 8.310 nan 0.000 0.473 236 T N 4.111 118.694 114.554 0.050 0.000 3.071 236 T HA 0.387 4.738 4.350 0.002 0.000 0.311 236 T C -0.869 173.849 174.700 0.030 0.000 1.042 236 T CA -0.549 61.569 62.100 0.030 0.000 1.028 236 T CB 0.920 69.788 68.868 0.000 0.000 1.068 236 T HN 0.601 nan 8.240 nan 0.000 0.451 237 L N 3.693 124.920 121.223 0.006 0.000 2.416 237 L HA 0.523 4.864 4.340 0.002 0.000 0.272 237 L C -0.516 176.347 176.870 -0.011 0.000 1.161 237 L CA -0.267 54.561 54.840 -0.020 0.000 0.845 237 L CB 0.373 42.379 42.059 -0.089 0.000 1.119 237 L HN 0.411 nan 8.230 nan 0.000 0.464 238 L N 2.541 123.760 121.223 -0.006 0.000 2.422 238 L HA 0.325 4.667 4.340 0.002 0.000 0.264 238 L C -0.402 176.463 176.870 -0.008 0.000 0.984 238 L CA -0.888 53.945 54.840 -0.012 0.000 0.819 238 L CB 2.009 44.053 42.059 -0.025 0.000 1.330 238 L HN 0.385 nan 8.230 nan 0.000 0.410 239 Y N 1.417 121.711 120.300 -0.008 0.000 2.480 239 Y HA 0.594 5.145 4.550 0.002 0.000 0.338 239 Y C 0.370 176.265 175.900 -0.008 0.000 1.220 239 Y CA 0.042 58.141 58.100 -0.002 0.000 1.430 239 Y CB 0.761 39.220 38.460 -0.002 0.000 1.311 239 Y HN 0.947 nan 8.280 nan 0.000 0.575 240 T N 0.000 114.554 114.554 -0.001 0.000 3.816 240 T HA 0.000 4.351 4.350 0.002 0.000 0.228 240 T CA 0.000 62.094 62.100 -0.011 0.000 1.349 240 T CB 0.000 nan 68.868 nan 0.000 0.612 240 T HN 0.000 nan 8.240 nan 0.000 0.658