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 1ied_1_A DATA FIRST_RESID 9 DATA SEQUENCE QAVAPVYVGG FLARYDQSPD EAELLLPRDV VEHWLHAXXX XXXXXXVALP DATA SEQUENCE LNINHDDTAV VGHVAAMQSV RDGLFCLGCV TSPRFLEIVR RASEKSELVS DATA SEQUENCE RGPVSPLQPD KVVEFLSGSY AGLSLSSRRX XXXXXXXXXX XXXXTPFKEV DATA SEQUENCE ALCSVGRRRG TLAVYGRDPE WVTQRFPDLT AADRDGLRAQ WQXXXXXXXX DATA SEQUENCE XXGDPFRSDS YGLLGNSVDA LYIRERLPKL RYDKQLVGVT ERESYVKA 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 175.962 176.000 -0.063 0.000 1.003 9 Q CA 0.000 55.775 55.803 -0.047 0.000 1.022 9 Q CB 0.000 28.710 28.738 -0.047 0.000 1.108 10 A N 0.556 123.330 122.820 -0.077 0.000 1.933 10 A HA 0.025 4.345 4.320 -0.000 0.000 0.218 10 A C 1.479 178.998 177.584 -0.108 0.000 1.175 10 A CA 2.116 54.093 52.037 -0.099 0.000 0.628 10 A CB -0.721 18.213 19.000 -0.110 0.000 0.814 10 A HN 0.819 nan 8.150 nan 0.000 0.444 11 V N -3.133 116.722 119.914 -0.097 0.000 3.337 11 V HA 0.634 4.754 4.120 -0.000 0.000 0.343 11 V C 0.748 176.799 176.094 -0.070 0.000 1.302 11 V CA -0.406 61.834 62.300 -0.099 0.000 1.268 11 V CB -1.668 30.096 31.823 -0.098 0.000 1.185 11 V HN 0.546 nan 8.190 nan 0.000 0.447 12 A N 1.124 123.907 122.820 -0.061 0.000 2.249 12 A HA 0.792 5.112 4.320 -0.000 0.000 0.281 12 A C -2.269 175.285 177.584 -0.050 0.000 1.127 12 A CA -1.583 50.429 52.037 -0.042 0.000 0.833 12 A CB -0.233 18.750 19.000 -0.029 0.000 1.140 12 A HN 0.460 nan 8.150 nan 0.000 0.502 13 P HA 0.346 nan 4.420 nan 0.000 0.269 13 P C -1.127 176.107 177.300 -0.109 0.000 1.215 13 P CA -0.018 63.018 63.100 -0.107 0.000 0.780 13 P CB 0.665 32.273 31.700 -0.153 0.000 0.898 14 V N 3.122 122.950 119.914 -0.144 0.000 2.531 14 V HA 0.310 4.430 4.120 -0.000 0.000 0.301 14 V C -0.674 175.351 176.094 -0.114 0.000 1.034 14 V CA -0.535 61.741 62.300 -0.039 0.000 0.865 14 V CB 0.988 32.843 31.823 0.053 0.000 0.995 14 V HN 0.408 nan 8.190 nan 0.000 0.424 15 Y N 2.905 123.231 120.300 0.043 0.000 2.320 15 Y HA 0.680 5.230 4.550 -0.000 0.000 0.324 15 Y C 0.207 176.116 175.900 0.015 0.000 1.190 15 Y CA -0.360 57.730 58.100 -0.018 0.000 1.215 15 Y CB 1.969 40.370 38.460 -0.098 0.000 1.221 15 Y HN 0.428 nan 8.280 nan 0.000 0.486 16 V N 2.381 122.321 119.914 0.045 0.000 2.686 16 V HA 0.915 5.035 4.120 -0.000 0.000 0.306 16 V C -0.574 175.412 176.094 -0.179 0.000 1.065 16 V CA -0.178 61.996 62.300 -0.209 0.000 0.894 16 V CB 1.514 33.041 31.823 -0.493 0.000 1.004 16 V HN 0.859 nan 8.190 nan 0.000 0.424 17 G N 3.108 111.815 108.800 -0.155 0.000 2.658 17 G HA2 0.939 4.899 3.960 -0.000 0.000 0.292 17 G HA3 0.939 4.899 3.960 -0.000 0.000 0.292 17 G C -0.268 174.367 174.900 -0.442 0.000 1.320 17 G CA -0.388 44.540 45.100 -0.288 0.000 0.933 17 G HN 1.759 nan 8.290 nan 0.000 0.476 18 G N -1.476 106.522 108.800 -1.337 0.000 2.350 18 G HA2 0.427 4.387 3.960 -0.000 0.000 0.304 18 G HA3 0.427 4.387 3.960 -0.000 0.000 0.304 18 G C -1.394 172.767 174.900 -1.231 0.000 1.421 18 G CA -1.047 43.433 45.100 -1.034 0.000 0.934 18 G HN 0.547 nan 8.290 nan 0.000 0.632 19 F N 0.257 119.888 119.950 -0.532 0.000 2.412 19 F HA 0.462 4.989 4.527 -0.000 0.000 0.348 19 F C 1.755 177.413 175.800 -0.235 0.000 1.102 19 F CA -0.438 57.362 58.000 -0.332 0.000 1.196 19 F CB 1.385 40.302 39.000 -0.139 0.000 1.144 19 F HN 0.257 nan 8.300 nan 0.000 0.541 20 L N 2.638 123.823 121.223 -0.062 0.000 2.567 20 L HA 0.390 4.730 4.340 -0.000 0.000 0.225 20 L C 0.448 177.348 176.870 0.050 0.000 1.119 20 L CA 0.117 54.941 54.840 -0.027 0.000 0.871 20 L CB -0.202 41.821 42.059 -0.059 0.000 1.036 20 L HN 0.705 nan 8.230 nan 0.000 0.459 21 A N -0.181 122.677 122.820 0.064 0.000 2.583 21 A HA 0.570 4.890 4.320 -0.000 0.000 0.298 21 A C -1.118 176.416 177.584 -0.083 0.000 1.055 21 A CA -0.684 51.372 52.037 0.032 0.000 0.714 21 A CB 1.208 20.248 19.000 0.067 0.000 1.277 21 A HN -0.044 nan 8.150 nan 0.000 0.406 22 R N 2.100 122.545 120.500 -0.092 0.000 2.288 22 R HA 0.313 4.653 4.340 -0.000 0.000 0.326 22 R C -0.262 176.004 176.300 -0.056 0.000 0.959 22 R CA -0.446 55.538 56.100 -0.194 0.000 0.834 22 R CB 0.581 30.788 30.300 -0.156 0.000 1.157 22 R HN 0.822 nan 8.270 nan 0.000 0.470 23 Y N 1.310 121.622 120.300 0.019 0.000 2.315 23 Y HA -0.243 4.307 4.550 -0.000 0.000 0.288 23 Y C 1.890 177.797 175.900 0.012 0.000 1.154 23 Y CA 1.290 59.406 58.100 0.026 0.000 1.229 23 Y CB -0.158 38.319 38.460 0.030 0.000 0.980 23 Y HN 0.556 nan 8.280 nan 0.000 0.540 24 D N -0.741 119.734 120.400 0.125 0.000 2.317 24 D HA -0.082 4.558 4.640 -0.000 0.000 0.211 24 D C 0.458 176.798 176.300 0.067 0.000 0.966 24 D CA 0.272 54.317 54.000 0.074 0.000 0.876 24 D CB -0.184 40.632 40.800 0.026 0.000 0.927 24 D HN 0.231 nan 8.370 nan 0.000 0.519 25 Q N 0.708 120.549 119.800 0.069 0.000 2.267 25 Q HA 0.248 4.588 4.340 -0.000 0.000 0.255 25 Q C -0.801 175.245 176.000 0.077 0.000 0.923 25 Q CA -0.226 55.625 55.803 0.080 0.000 0.925 25 Q CB 1.632 30.422 28.738 0.088 0.000 1.195 25 Q HN -0.034 nan 8.270 nan 0.000 0.417 26 S N 4.736 120.474 115.700 0.063 0.000 2.409 26 S HA 0.414 4.884 4.470 -0.000 0.000 0.308 26 S C -2.325 172.300 174.600 0.042 0.000 1.080 26 S CA -1.520 56.710 58.200 0.050 0.000 1.081 26 S CB 0.045 63.267 63.200 0.037 0.000 1.009 26 S HN 0.376 nan 8.310 nan 0.000 0.502 27 P HA 0.061 nan 4.420 nan 0.000 0.257 27 P C 0.339 177.657 177.300 0.030 0.000 1.189 27 P CA -0.064 63.063 63.100 0.045 0.000 0.780 27 P CB 0.319 32.054 31.700 0.059 0.000 0.772 28 D N 1.562 121.973 120.400 0.018 0.000 2.407 28 D HA -0.134 4.506 4.640 -0.000 0.000 0.234 28 D C 0.103 176.413 176.300 0.016 0.000 1.029 28 D CA 0.568 54.574 54.000 0.010 0.000 0.937 28 D CB 0.148 40.946 40.800 -0.004 0.000 0.882 28 D HN 0.335 nan 8.370 nan 0.000 0.531 29 E N -0.498 119.717 120.200 0.025 0.000 2.246 29 E HA 0.523 4.872 4.350 -0.000 0.000 0.266 29 E C 0.145 176.765 176.600 0.033 0.000 0.880 29 E CA -0.763 55.654 56.400 0.027 0.000 0.762 29 E CB 1.758 31.476 29.700 0.030 0.000 1.180 29 E HN -0.102 nan 8.360 nan 0.000 0.416 30 A N 4.139 126.977 122.820 0.029 0.000 2.172 30 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 30 A C 1.451 179.059 177.584 0.039 0.000 1.154 30 A CA 1.530 53.586 52.037 0.032 0.000 0.701 30 A CB -0.498 18.517 19.000 0.025 0.000 0.789 30 A HN 0.741 nan 8.150 nan 0.000 0.465 31 E N -0.448 119.776 120.200 0.040 0.000 2.447 31 E HA 0.102 4.452 4.350 -0.000 0.000 0.195 31 E C 1.268 177.905 176.600 0.061 0.000 1.028 31 E CA 0.134 56.562 56.400 0.046 0.000 0.876 31 E CB -0.224 29.497 29.700 0.035 0.000 0.885 31 E HN 0.557 nan 8.360 nan 0.000 0.500 32 L N 1.211 122.472 121.223 0.062 0.000 2.567 32 L HA 0.244 4.584 4.340 -0.000 0.000 0.225 32 L C 0.800 177.727 176.870 0.095 0.000 1.119 32 L CA -0.270 54.617 54.840 0.078 0.000 0.871 32 L CB -0.056 42.045 42.059 0.069 0.000 1.036 32 L HN 0.136 nan 8.230 nan 0.000 0.459 33 L N 1.584 122.859 121.223 0.085 0.000 2.525 33 L HA -0.009 4.331 4.340 -0.000 0.000 0.278 33 L C -0.330 176.612 176.870 0.121 0.000 1.218 33 L CA 0.258 55.153 54.840 0.092 0.000 0.878 33 L CB 0.536 42.635 42.059 0.067 0.000 1.127 33 L HN 0.048 nan 8.230 nan 0.000 0.492 34 L N 5.973 127.283 121.223 0.144 0.000 2.549 34 L HA 0.459 4.799 4.340 -0.000 0.000 0.260 34 L C -2.438 174.548 176.870 0.193 0.000 1.109 34 L CA -1.067 53.884 54.840 0.184 0.000 0.900 34 L CB 1.079 43.286 42.059 0.246 0.000 1.119 34 L HN 0.263 nan 8.230 nan 0.000 0.471 35 P HA 0.235 nan 4.420 nan 0.000 0.269 35 P C 0.577 177.756 177.300 -0.202 0.000 1.209 35 P CA -0.220 62.839 63.100 -0.069 0.000 0.776 35 P CB 0.788 32.429 31.700 -0.098 0.000 0.876 36 R N 2.866 123.000 120.500 -0.610 0.000 2.094 36 R HA -0.223 4.117 4.340 -0.000 0.000 0.239 36 R C 1.594 177.706 176.300 -0.314 0.000 1.137 36 R CA 2.454 58.039 56.100 -0.858 0.000 0.943 36 R CB -0.716 28.974 30.300 -1.016 0.000 0.850 36 R HN 0.653 nan 8.270 nan 0.000 0.433 37 D N 0.532 120.774 120.400 -0.263 0.000 2.116 37 D HA -0.176 4.464 4.640 -0.000 0.000 0.193 37 D C 1.918 178.080 176.300 -0.231 0.000 0.998 37 D CA 1.938 55.821 54.000 -0.194 0.000 0.836 37 D CB -0.843 39.849 40.800 -0.182 0.000 0.951 37 D HN 0.335 nan 8.370 nan 0.000 0.449 38 V N -0.390 119.335 119.914 -0.314 0.000 2.490 38 V HA -0.181 3.939 4.120 -0.000 0.000 0.250 38 V C 2.567 178.225 176.094 -0.726 0.000 1.061 38 V CA 1.496 63.438 62.300 -0.597 0.000 1.064 38 V CB -0.812 30.653 31.823 -0.597 0.000 0.670 38 V HN 0.151 nan 8.190 nan 0.000 0.461 39 V N 0.924 120.693 119.914 -0.241 0.000 2.323 39 V HA -0.171 3.949 4.120 -0.000 0.000 0.244 39 V C 2.771 178.985 176.094 0.198 0.000 1.041 39 V CA 2.389 64.769 62.300 0.133 0.000 1.025 39 V CB -0.801 31.227 31.823 0.342 0.000 0.656 39 V HN 0.608 nan 8.190 nan 0.000 0.451 40 E N -0.648 119.608 120.200 0.093 0.000 2.265 40 E HA -0.253 4.097 4.350 -0.000 0.000 0.196 40 E C 2.072 178.738 176.600 0.110 0.000 0.996 40 E CA 1.239 57.709 56.400 0.116 0.000 0.832 40 E CB -0.188 29.547 29.700 0.058 0.000 0.756 40 E HN 0.721 nan 8.360 nan 0.000 0.491 41 H N -0.015 118.995 119.070 -0.100 0.000 2.333 41 H HA -0.121 4.435 4.556 -0.000 0.000 0.302 41 H C 1.407 176.774 175.328 0.066 0.000 1.075 41 H CA 1.489 57.473 56.048 -0.107 0.000 1.348 41 H CB -0.059 29.529 29.762 -0.290 0.000 1.393 41 H HN 0.188 nan 8.280 nan 0.000 0.509 42 W N -0.018 121.266 121.300 -0.026 0.000 2.595 42 W HA 0.086 4.745 4.660 -0.000 0.000 0.257 42 W C 0.682 177.316 176.519 0.192 0.000 1.267 42 W CA -0.175 57.100 57.345 -0.116 0.000 1.300 42 W CB -0.963 28.210 29.460 -0.478 0.000 1.120 42 W HN 0.157 nan 8.180 nan 0.000 0.618 43 L N -0.876 120.636 121.223 0.481 0.000 2.642 43 L HA 0.066 4.406 4.340 -0.000 0.000 0.229 43 L C 1.843 178.873 176.870 0.265 0.000 1.179 43 L CA 0.108 55.193 54.840 0.408 0.000 0.834 43 L CB -0.033 42.227 42.059 0.334 0.000 1.515 43 L HN -0.167 nan 8.230 nan 0.000 0.512 44 H N -0.461 118.690 119.070 0.135 0.000 2.529 44 H HA 0.362 4.918 4.556 -0.000 0.000 0.277 44 H C 0.410 175.783 175.328 0.075 0.000 0.999 44 H CA 0.606 56.706 56.048 0.087 0.000 1.256 44 H CB 0.151 29.953 29.762 0.066 0.000 1.402 44 H HN 0.567 nan 8.280 nan 0.000 0.566 56 A N 6.774 129.610 122.820 0.027 0.000 2.546 56 A HA 0.534 4.854 4.320 -0.000 0.000 0.243 56 A C 0.017 177.645 177.584 0.073 0.000 1.063 56 A CA 0.124 52.198 52.037 0.062 0.000 0.757 56 A CB -0.007 19.035 19.000 0.071 0.000 0.991 56 A HN 1.156 nan 8.150 nan 0.000 0.503 57 L N 5.408 126.677 121.223 0.077 0.000 2.540 57 L HA 0.165 4.505 4.340 -0.000 0.000 0.276 57 L C -1.453 175.456 176.870 0.065 0.000 1.212 57 L CA -0.444 54.435 54.840 0.064 0.000 0.893 57 L CB -0.330 41.761 42.059 0.052 0.000 1.138 57 L HN 0.538 nan 8.230 nan 0.000 0.491 58 P HA 0.103 nan 4.420 nan 0.000 0.272 58 P C -0.953 176.347 177.300 0.000 0.000 1.223 58 P CA -0.527 62.596 63.100 0.037 0.000 0.784 58 P CB 1.246 32.960 31.700 0.023 0.000 0.923 59 L N 3.409 124.616 121.223 -0.028 0.000 2.305 59 L HA 0.461 4.801 4.340 -0.000 0.000 0.284 59 L C -0.293 176.503 176.870 -0.123 0.000 1.013 59 L CA -0.239 54.547 54.840 -0.090 0.000 0.819 59 L CB 0.570 42.558 42.059 -0.118 0.000 1.227 59 L HN 0.483 nan 8.230 nan 0.000 0.417 60 N N 4.320 122.924 118.700 -0.159 0.000 3.167 60 N HA 0.574 5.314 4.740 -0.000 0.000 0.323 60 N C -1.199 174.148 175.510 -0.272 0.000 1.478 60 N CA -0.776 52.161 53.050 -0.187 0.000 0.753 60 N CB 0.849 39.265 38.487 -0.117 0.000 1.721 60 N HN 0.405 nan 8.380 nan 0.000 0.618 61 I N 0.295 120.709 120.570 -0.260 0.000 2.321 61 I HA 0.277 4.447 4.170 -0.000 0.000 0.291 61 I C 0.525 176.534 176.117 -0.181 0.000 0.998 61 I CA -0.430 60.685 61.300 -0.309 0.000 1.227 61 I CB 0.584 38.404 38.000 -0.301 0.000 1.368 61 I HN 0.755 nan 8.210 nan 0.000 0.466 62 N N 5.586 124.177 118.700 -0.182 0.000 2.701 62 N HA -0.266 4.474 4.740 -0.000 0.000 0.250 62 N C 0.074 175.581 175.510 -0.004 0.000 1.046 62 N CA 0.430 53.434 53.050 -0.076 0.000 0.733 62 N CB -0.576 37.935 38.487 0.041 0.000 0.973 62 N HN 0.801 nan 8.380 nan 0.000 0.541 63 H N -2.520 116.536 119.070 -0.022 0.000 3.047 63 H HA -0.188 4.368 4.556 -0.000 0.000 0.263 63 H C -0.276 175.039 175.328 -0.022 0.000 1.168 63 H CA 1.455 57.493 56.048 -0.017 0.000 1.152 63 H CB -1.370 28.392 29.762 -0.000 0.000 1.278 63 H HN 0.501 nan 8.280 nan 0.000 0.339 64 D N 1.809 122.230 120.400 0.034 0.000 2.347 64 D HA 0.048 4.688 4.640 -0.000 0.000 0.235 64 D C 1.129 177.413 176.300 -0.028 0.000 1.149 64 D CA -0.174 53.829 54.000 0.005 0.000 0.850 64 D CB 0.599 41.390 40.800 -0.015 0.000 1.061 64 D HN 0.318 nan 8.370 nan 0.000 0.487 65 D N 1.766 122.156 120.400 -0.017 0.000 2.378 65 D HA -0.144 4.496 4.640 -0.000 0.000 0.227 65 D C 1.021 177.282 176.300 -0.066 0.000 1.012 65 D CA 0.491 54.473 54.000 -0.030 0.000 0.905 65 D CB -0.237 40.556 40.800 -0.012 0.000 0.895 65 D HN 0.370 nan 8.370 nan 0.000 0.532 66 T N -4.013 110.481 114.554 -0.101 0.000 3.069 66 T HA 0.506 4.856 4.350 -0.000 0.000 0.252 66 T C 1.113 175.625 174.700 -0.314 0.000 1.053 66 T CA 0.027 62.027 62.100 -0.166 0.000 0.964 66 T CB 0.311 69.088 68.868 -0.151 0.000 1.005 66 T HN 0.168 nan 8.240 nan 0.000 0.532 67 A N 1.101 123.780 122.820 -0.235 0.000 2.855 67 A HA 0.654 4.974 4.320 -0.000 0.000 0.301 67 A C 0.178 177.749 177.584 -0.023 0.000 1.076 67 A CA -0.466 51.420 52.037 -0.252 0.000 1.004 67 A CB 0.051 18.977 19.000 -0.122 0.000 1.152 67 A HN 0.350 nan 8.150 nan 0.000 0.531 68 V N 1.481 121.390 119.914 -0.008 0.000 2.479 68 V HA 0.069 4.189 4.120 -0.000 0.000 0.281 68 V C 1.541 177.680 176.094 0.075 0.000 1.031 68 V CA 0.853 63.158 62.300 0.009 0.000 1.038 68 V CB 1.056 32.885 31.823 0.011 0.000 0.981 68 V HN 0.651 nan 8.190 nan 0.000 0.478 69 V N 2.198 122.051 119.914 -0.102 0.000 3.643 69 V HA 0.767 4.886 4.120 -0.000 0.000 0.280 69 V C 0.722 176.758 176.094 -0.096 0.000 1.351 69 V CA 1.089 63.259 62.300 -0.217 0.000 1.073 69 V CB -0.027 31.354 31.823 -0.737 0.000 0.863 69 V HN 0.997 nan 8.190 nan 0.000 0.436 70 G N 0.249 109.018 108.800 -0.052 0.000 2.485 70 G HA2 0.441 4.401 3.960 -0.000 0.000 0.182 70 G HA3 0.441 4.401 3.960 -0.000 0.000 0.182 70 G C -1.170 173.767 174.900 0.062 0.000 1.172 70 G CA -0.031 45.073 45.100 0.006 0.000 0.996 70 G HN 1.018 nan 8.290 nan 0.000 0.496 71 H N -1.451 117.590 119.070 -0.048 0.000 3.008 71 H HA 0.681 5.237 4.556 -0.000 0.000 0.354 71 H C -1.365 173.948 175.328 -0.025 0.000 1.252 71 H CA -0.778 55.252 56.048 -0.029 0.000 1.117 71 H CB 1.214 30.971 29.762 -0.008 0.000 1.857 71 H HN 0.523 nan 8.280 nan 0.000 0.547 72 V N 1.586 121.500 119.914 0.001 0.000 2.455 72 V HA 0.258 4.378 4.120 -0.000 0.000 0.273 72 V C 1.344 177.484 176.094 0.077 0.000 1.045 72 V CA 0.502 62.778 62.300 -0.039 0.000 0.976 72 V CB 0.437 32.250 31.823 -0.018 0.000 0.993 72 V HN 0.983 nan 8.190 nan 0.000 0.475 73 A N 4.184 127.024 122.820 0.033 0.000 2.095 73 A HA 0.729 5.049 4.320 -0.000 0.000 0.212 73 A C 0.957 178.674 177.584 0.221 0.000 1.162 73 A CA 0.868 53.032 52.037 0.212 0.000 0.753 73 A CB 0.163 19.330 19.000 0.279 0.000 0.840 73 A HN 1.276 nan 8.150 nan 0.000 0.468 74 A N -1.127 121.780 122.820 0.146 0.000 2.599 74 A HA 0.698 5.018 4.320 -0.000 0.000 0.294 74 A C -1.085 176.527 177.584 0.047 0.000 1.055 74 A CA -0.419 51.697 52.037 0.130 0.000 0.683 74 A CB 0.692 19.842 19.000 0.251 0.000 1.278 74 A HN 0.157 nan 8.150 nan 0.000 0.412 75 M N 0.965 120.578 119.600 0.021 0.000 2.378 75 M HA 0.578 5.058 4.480 -0.000 0.000 0.289 75 M C -1.039 175.273 176.300 0.020 0.000 1.136 75 M CA -0.465 54.815 55.300 -0.033 0.000 0.917 75 M CB 2.544 35.065 32.600 -0.132 0.000 1.669 75 M HN 0.803 nan 8.290 nan 0.000 0.461 76 Q N 1.157 120.978 119.800 0.036 0.000 2.268 76 Q HA 0.424 4.764 4.340 -0.000 0.000 0.266 76 Q C -1.458 174.592 176.000 0.084 0.000 1.006 76 Q CA -0.182 55.659 55.803 0.063 0.000 0.824 76 Q CB 2.563 31.329 28.738 0.048 0.000 1.306 76 Q HN 0.681 nan 8.270 nan 0.000 0.424 77 S N 2.944 118.719 115.700 0.125 0.000 2.465 77 S HA 0.657 5.127 4.470 -0.000 0.000 0.279 77 S C -0.241 174.468 174.600 0.181 0.000 1.201 77 S CA -0.179 58.138 58.200 0.194 0.000 1.053 77 S CB -0.168 63.174 63.200 0.237 0.000 0.953 77 S HN 0.550 nan 8.310 nan 0.000 0.488 78 V N 3.919 123.960 119.914 0.211 0.000 3.182 78 V HA 0.636 4.756 4.120 -0.000 0.000 0.311 78 V C 1.532 177.767 176.094 0.235 0.000 1.221 78 V CA -0.987 61.423 62.300 0.183 0.000 1.060 78 V CB 1.060 32.973 31.823 0.150 0.000 1.164 78 V HN 0.854 nan 8.190 nan 0.000 0.466 79 R N -0.305 120.298 120.500 0.173 0.000 2.112 79 R HA -0.183 4.157 4.340 -0.000 0.000 0.242 79 R C 1.538 177.955 176.300 0.195 0.000 1.137 79 R CA 2.742 58.939 56.100 0.162 0.000 0.944 79 R CB -0.350 30.008 30.300 0.097 0.000 0.857 79 R HN 0.925 nan 8.270 nan 0.000 0.435 80 D N -1.143 119.329 120.400 0.120 0.000 2.347 80 D HA 0.133 4.773 4.640 -0.000 0.000 0.213 80 D C 0.849 177.022 176.300 -0.211 0.000 0.985 80 D CA 1.144 55.124 54.000 -0.033 0.000 0.879 80 D CB 0.982 41.650 40.800 -0.219 0.000 0.919 80 D HN 0.512 nan 8.370 nan 0.000 0.526 81 G N 0.157 108.838 108.800 -0.198 0.000 2.367 81 G HA2 0.210 4.170 3.960 -0.000 0.000 0.272 81 G HA3 0.210 4.170 3.960 -0.000 0.000 0.272 81 G C -2.077 172.673 174.900 -0.250 0.000 1.271 81 G CA -0.834 43.763 45.100 -0.839 0.000 0.893 81 G HN 0.079 nan 8.290 nan 0.000 0.485 82 L N 1.165 122.304 121.223 -0.140 0.000 2.264 82 L HA 0.809 5.149 4.340 -0.000 0.000 0.287 82 L C -0.856 175.970 176.870 -0.073 0.000 1.039 82 L CA -1.118 53.723 54.840 0.002 0.000 0.829 82 L CB 0.308 42.378 42.059 0.018 0.000 1.211 82 L HN 0.468 nan 8.230 nan 0.000 0.427 83 F N 5.451 125.181 119.950 -0.366 0.000 2.385 83 F HA 0.564 5.091 4.527 -0.000 0.000 0.336 83 F C 0.042 175.594 175.800 -0.414 0.000 1.100 83 F CA -0.005 57.572 58.000 -0.706 0.000 1.116 83 F CB 1.075 39.524 39.000 -0.919 0.000 1.166 83 F HN 0.691 nan 8.300 nan 0.000 0.511 84 C N 7.794 126.513 119.300 -0.968 0.000 2.802 84 C HA 0.757 5.217 4.460 -0.000 0.000 0.307 84 C C -1.923 172.731 174.990 -0.560 0.000 1.222 84 C CA -0.801 57.897 59.018 -0.533 0.000 1.580 84 C CB 1.260 28.746 27.740 -0.424 0.000 2.119 84 C HN 0.799 nan 8.230 nan 0.000 0.479 85 L N 4.711 125.813 121.223 -0.201 0.000 2.441 85 L HA 0.717 5.057 4.340 -0.000 0.000 0.270 85 L C 0.086 176.919 176.870 -0.063 0.000 0.973 85 L CA 0.371 55.156 54.840 -0.092 0.000 0.842 85 L CB 0.932 43.036 42.059 0.074 0.000 1.239 85 L HN 1.080 nan 8.230 nan 0.000 0.406 86 G N 2.830 111.568 108.800 -0.103 0.000 2.489 86 G HA2 0.560 4.520 3.960 -0.000 0.000 0.327 86 G HA3 0.560 4.520 3.960 -0.000 0.000 0.327 86 G C -1.369 173.420 174.900 -0.185 0.000 1.189 86 G CA -0.402 44.607 45.100 -0.152 0.000 0.962 86 G HN 0.656 nan 8.290 nan 0.000 0.486 87 C N 1.222 120.286 119.300 -0.393 0.000 2.381 87 C HA 0.603 5.063 4.460 -0.000 0.000 0.328 87 C C -0.291 174.478 174.990 -0.368 0.000 1.190 87 C CA -0.497 58.187 59.018 -0.557 0.000 1.369 87 C CB 0.136 27.436 27.740 -0.733 0.000 2.029 87 C HN 0.509 nan 8.230 nan 0.000 0.448 88 V N 6.863 126.637 119.914 -0.233 0.000 2.385 88 V HA 0.375 4.495 4.120 -0.000 0.000 0.269 88 V C 1.289 177.336 176.094 -0.080 0.000 1.043 88 V CA 0.622 62.870 62.300 -0.086 0.000 0.906 88 V CB 1.082 32.943 31.823 0.063 0.000 0.995 88 V HN 1.021 nan 8.190 nan 0.000 0.467 89 T N -0.316 114.217 114.554 -0.035 0.000 2.958 89 T HA 0.092 4.442 4.350 -0.000 0.000 0.256 89 T C 0.989 175.701 174.700 0.020 0.000 0.983 89 T CA 0.424 62.518 62.100 -0.010 0.000 0.924 89 T CB 0.303 69.187 68.868 0.027 0.000 1.136 89 T HN 0.509 nan 8.240 nan 0.000 0.506 90 S N 3.367 119.089 115.700 0.037 0.000 2.555 90 S HA 0.176 4.646 4.470 -0.000 0.000 0.293 90 S C -1.465 173.147 174.600 0.020 0.000 1.248 90 S CA -0.966 57.261 58.200 0.046 0.000 1.096 90 S CB 0.772 64.002 63.200 0.050 0.000 0.881 90 S HN 0.130 nan 8.310 nan 0.000 0.498 91 P HA -0.072 nan 4.420 nan 0.000 0.216 91 P C 1.554 178.825 177.300 -0.048 0.000 1.153 91 P CA 0.741 63.828 63.100 -0.022 0.000 0.848 91 P CB 0.082 31.778 31.700 -0.006 0.000 0.787 92 R N -1.077 119.419 120.500 -0.005 0.000 2.083 92 R HA -0.179 4.161 4.340 -0.000 0.000 0.237 92 R C 2.164 178.369 176.300 -0.158 0.000 1.137 92 R CA 1.534 57.635 56.100 0.001 0.000 0.951 92 R CB -1.019 29.385 30.300 0.173 0.000 0.851 92 R HN 0.070 nan 8.270 nan 0.000 0.434 93 F N 0.895 120.516 119.950 -0.548 0.000 2.102 93 F HA -0.176 4.351 4.527 -0.000 0.000 0.298 93 F C 1.773 177.323 175.800 -0.417 0.000 1.105 93 F CA 1.150 58.643 58.000 -0.846 0.000 1.239 93 F CB -0.407 37.954 39.000 -1.065 0.000 0.991 93 F HN 0.026 nan 8.300 nan 0.000 0.474 94 L N 0.721 121.720 121.223 -0.373 0.000 2.042 94 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 94 L C 2.425 179.074 176.870 -0.369 0.000 1.076 94 L CA 2.032 56.641 54.840 -0.385 0.000 0.749 94 L CB -1.504 40.449 42.059 -0.176 0.000 0.893 94 L HN 0.270 nan 8.230 nan 0.000 0.432 95 E N -0.212 119.824 120.200 -0.273 0.000 2.106 95 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 95 E C 2.224 178.659 176.600 -0.276 0.000 0.984 95 E CA 1.184 57.450 56.400 -0.224 0.000 0.806 95 E CB -0.234 29.380 29.700 -0.143 0.000 0.750 95 E HN 0.492 nan 8.360 nan 0.000 0.458 96 I N -0.407 119.968 120.570 -0.325 0.000 2.179 96 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 96 I C 2.178 178.018 176.117 -0.462 0.000 1.088 96 I CA 0.790 61.895 61.300 -0.326 0.000 1.357 96 I CB -0.179 37.662 38.000 -0.265 0.000 1.051 96 I HN 0.043 nan 8.210 nan 0.000 0.409 97 V N 0.774 120.307 119.914 -0.635 0.000 2.343 97 V HA -0.293 3.827 4.120 -0.000 0.000 0.247 97 V C 2.628 178.350 176.094 -0.620 0.000 1.051 97 V CA 1.852 63.706 62.300 -0.744 0.000 1.036 97 V CB -0.806 30.566 31.823 -0.753 0.000 0.654 97 V HN 0.417 nan 8.190 nan 0.000 0.451 98 R N 0.145 120.385 120.500 -0.433 0.000 2.080 98 R HA -0.201 4.139 4.340 -0.000 0.000 0.236 98 R C 2.575 178.694 176.300 -0.302 0.000 1.137 98 R CA 1.977 57.887 56.100 -0.316 0.000 0.943 98 R CB -0.216 29.944 30.300 -0.234 0.000 0.846 98 R HN 0.458 nan 8.270 nan 0.000 0.431 99 R N -0.234 120.091 120.500 -0.292 0.000 2.073 99 R HA -0.094 4.246 4.340 -0.000 0.000 0.234 99 R C 2.386 178.517 176.300 -0.281 0.000 1.134 99 R CA 1.428 57.383 56.100 -0.241 0.000 0.952 99 R CB -0.420 29.758 30.300 -0.204 0.000 0.850 99 R HN 0.277 nan 8.270 nan 0.000 0.433 100 A N 1.342 123.913 122.820 -0.416 0.000 1.902 100 A HA -0.201 4.118 4.320 -0.000 0.000 0.217 100 A C 2.257 179.575 177.584 -0.444 0.000 1.181 100 A CA 1.940 53.693 52.037 -0.473 0.000 0.623 100 A CB -0.653 17.887 19.000 -0.767 0.000 0.818 100 A HN 0.463 nan 8.150 nan 0.000 0.443 101 S N -0.200 115.179 115.700 -0.536 0.000 2.419 101 S HA -0.164 4.306 4.470 -0.000 0.000 0.235 101 S C 1.421 175.947 174.600 -0.123 0.000 1.019 101 S CA 1.402 59.449 58.200 -0.255 0.000 0.982 101 S CB -0.367 62.701 63.200 -0.220 0.000 0.789 101 S HN 0.554 nan 8.310 nan 0.000 0.490 102 E N 0.952 121.063 120.200 -0.147 0.000 2.418 102 E HA 0.083 4.433 4.350 -0.000 0.000 0.197 102 E C 0.706 177.265 176.600 -0.069 0.000 1.026 102 E CA 0.552 56.895 56.400 -0.095 0.000 0.862 102 E CB 0.021 29.660 29.700 -0.101 0.000 0.799 102 E HN 0.481 nan 8.360 nan 0.000 0.518 103 K N 0.525 120.881 120.400 -0.073 0.000 2.618 103 K HA 0.161 4.481 4.320 -0.000 0.000 0.207 103 K C -0.021 176.575 176.600 -0.008 0.000 1.058 103 K CA -0.099 56.163 56.287 -0.042 0.000 1.086 103 K CB 0.928 33.397 32.500 -0.052 0.000 0.827 103 K HN -0.150 nan 8.250 nan 0.000 0.481 104 S N 0.531 116.237 115.700 0.010 0.000 2.456 104 S HA 0.215 4.685 4.470 -0.000 0.000 0.316 104 S C 0.920 175.535 174.600 0.025 0.000 1.089 104 S CA -0.480 57.749 58.200 0.048 0.000 1.101 104 S CB 1.745 65.022 63.200 0.129 0.000 0.995 104 S HN 0.282 nan 8.310 nan 0.000 0.468 105 E N 3.016 123.225 120.200 0.016 0.000 2.106 105 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 105 E C 1.726 178.330 176.600 0.007 0.000 0.984 105 E CA 0.922 57.326 56.400 0.007 0.000 0.806 105 E CB -0.047 29.654 29.700 0.003 0.000 0.750 105 E HN 0.736 nan 8.360 nan 0.000 0.458 106 L N 0.348 121.575 121.223 0.006 0.000 2.012 106 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 106 L C 2.189 179.065 176.870 0.012 0.000 1.073 106 L CA 1.541 56.381 54.840 -0.000 0.000 0.748 106 L CB -0.511 41.535 42.059 -0.021 0.000 0.891 106 L HN 0.025 nan 8.230 nan 0.000 0.431 107 V N -1.005 118.924 119.914 0.024 0.000 2.407 107 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 107 V C 2.531 178.637 176.094 0.019 0.000 1.055 107 V CA 1.783 64.101 62.300 0.030 0.000 1.049 107 V CB -0.646 31.207 31.823 0.050 0.000 0.662 107 V HN 0.508 nan 8.190 nan 0.000 0.455 108 S N -0.483 115.224 115.700 0.012 0.000 2.419 108 S HA -0.151 4.319 4.470 -0.000 0.000 0.233 108 S C 2.005 176.610 174.600 0.009 0.000 1.016 108 S CA 1.102 59.305 58.200 0.005 0.000 0.974 108 S CB -0.301 62.899 63.200 0.000 0.000 0.786 108 S HN 0.556 nan 8.310 nan 0.000 0.492 109 R N 0.834 121.342 120.500 0.012 0.000 2.235 109 R HA 0.146 4.486 4.340 -0.000 0.000 0.213 109 R C 1.380 177.694 176.300 0.022 0.000 1.059 109 R CA 0.450 56.558 56.100 0.013 0.000 0.997 109 R CB -0.396 29.911 30.300 0.011 0.000 0.884 109 R HN 0.433 nan 8.270 nan 0.000 0.462 110 G N 1.281 110.101 108.800 0.033 0.000 2.855 110 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.352 110 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.352 110 G C -2.525 172.417 174.900 0.070 0.000 1.415 110 G CA -0.646 44.487 45.100 0.054 0.000 0.871 110 G HN 0.096 nan 8.290 nan 0.000 0.543 111 P HA 0.552 nan 4.420 nan 0.000 0.297 111 P C 0.078 177.384 177.300 0.011 0.000 1.307 111 P CA -0.497 62.645 63.100 0.069 0.000 0.773 111 P CB 0.799 32.542 31.700 0.072 0.000 1.265 112 V N 0.646 120.546 119.914 -0.023 0.000 2.555 112 V HA 0.003 4.123 4.120 -0.000 0.000 0.286 112 V C 2.162 178.239 176.094 -0.028 0.000 1.044 112 V CA 0.978 63.264 62.300 -0.024 0.000 1.026 112 V CB 0.022 31.827 31.823 -0.030 0.000 0.981 112 V HN 0.978 nan 8.190 nan 0.000 0.480 113 S N 6.239 121.930 115.700 -0.015 0.000 2.073 113 S HA -0.285 4.185 4.470 -0.000 0.000 0.526 113 S C 0.416 175.007 174.600 -0.015 0.000 0.931 113 S CA 2.735 60.927 58.200 -0.012 0.000 3.292 113 S CB -1.693 61.500 63.200 -0.011 0.000 2.301 113 S HN 0.908 nan 8.310 nan 0.000 0.562 114 P HA -0.042 nan 4.420 nan 0.000 0.213 114 P C 0.799 178.083 177.300 -0.026 0.000 1.170 114 P CA 1.042 64.133 63.100 -0.014 0.000 0.902 114 P CB -0.522 31.175 31.700 -0.005 0.000 0.789 115 L N 1.247 122.436 121.223 -0.056 0.000 2.593 115 L HA -0.083 4.257 4.340 -0.000 0.000 0.287 115 L C 1.340 178.190 176.870 -0.033 0.000 1.243 115 L CA 0.220 54.996 54.840 -0.107 0.000 0.890 115 L CB -0.252 41.626 42.059 -0.301 0.000 1.134 115 L HN 0.273 nan 8.230 nan 0.000 0.502 116 Q N 4.447 124.251 119.800 0.007 0.000 2.259 116 Q HA 0.443 4.783 4.340 -0.000 0.000 0.249 116 Q C -2.518 173.564 176.000 0.137 0.000 0.914 116 Q CA -2.153 53.678 55.803 0.046 0.000 0.904 116 Q CB 0.759 29.506 28.738 0.015 0.000 1.213 116 Q HN 0.311 nan 8.270 nan 0.000 0.428 117 P HA -0.017 nan 4.420 nan 0.000 0.266 117 P C -1.100 176.218 177.300 0.031 0.000 1.195 117 P CA 0.443 63.600 63.100 0.095 0.000 0.768 117 P CB 0.408 32.131 31.700 0.039 0.000 0.838 118 D N 2.276 122.651 120.400 -0.042 0.000 2.337 118 D HA 0.064 4.704 4.640 -0.000 0.000 0.238 118 D C 0.578 176.765 176.300 -0.189 0.000 1.331 118 D CA -0.354 53.542 54.000 -0.174 0.000 0.967 118 D CB 0.628 41.211 40.800 -0.361 0.000 1.382 118 D HN 0.056 nan 8.370 nan 0.000 0.549 119 K N 0.508 120.838 120.400 -0.116 0.000 2.020 119 K HA -0.121 4.199 4.320 -0.000 0.000 0.212 119 K C 1.870 178.407 176.600 -0.104 0.000 1.050 119 K CA 1.382 57.614 56.287 -0.092 0.000 0.929 119 K CB 0.209 32.658 32.500 -0.085 0.000 0.714 119 K HN 0.201 nan 8.250 nan 0.000 0.443 120 V N 0.944 120.771 119.914 -0.146 0.000 2.295 120 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 120 V C 2.260 178.259 176.094 -0.158 0.000 1.049 120 V CA 1.547 63.753 62.300 -0.156 0.000 1.024 120 V CB -0.285 31.429 31.823 -0.181 0.000 0.648 120 V HN 0.119 nan 8.190 nan 0.000 0.447 121 V N -0.202 119.573 119.914 -0.232 0.000 2.407 121 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 121 V C 2.368 178.287 176.094 -0.292 0.000 1.055 121 V CA 1.968 64.086 62.300 -0.304 0.000 1.049 121 V CB -0.622 30.903 31.823 -0.497 0.000 0.662 121 V HN 0.629 nan 8.190 nan 0.000 0.455 122 E N -0.784 119.271 120.200 -0.242 0.000 2.152 122 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 122 E C 2.005 178.557 176.600 -0.080 0.000 0.983 122 E CA 1.183 57.520 56.400 -0.105 0.000 0.818 122 E CB -0.156 29.528 29.700 -0.027 0.000 0.758 122 E HN 0.641 nan 8.360 nan 0.000 0.467 123 F N 1.389 121.220 119.950 -0.199 0.000 2.146 123 F HA -0.120 4.407 4.527 -0.000 0.000 0.298 123 F C 1.857 177.500 175.800 -0.261 0.000 1.096 123 F CA 1.100 58.978 58.000 -0.203 0.000 1.275 123 F CB 0.011 38.888 39.000 -0.204 0.000 1.008 123 F HN -0.096 nan 8.300 nan 0.000 0.480 124 L N -0.728 120.376 121.223 -0.198 0.000 2.046 124 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 124 L C 2.529 179.056 176.870 -0.573 0.000 1.077 124 L CA 1.444 56.028 54.840 -0.427 0.000 0.747 124 L CB -0.996 40.639 42.059 -0.706 0.000 0.896 124 L HN 0.058 nan 8.230 nan 0.000 0.432 125 S N 0.080 115.541 115.700 -0.398 0.000 2.370 125 S HA -0.141 4.329 4.470 -0.000 0.000 0.226 125 S C 1.968 176.534 174.600 -0.058 0.000 1.033 125 S CA 1.340 59.535 58.200 -0.009 0.000 1.011 125 S CB -0.571 62.713 63.200 0.140 0.000 0.852 125 S HN 0.621 nan 8.310 nan 0.000 0.457 126 G N 0.823 109.495 108.800 -0.213 0.000 2.396 126 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.214 126 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.214 126 G C 1.554 176.218 174.900 -0.393 0.000 1.166 126 G CA 0.855 45.801 45.100 -0.257 0.000 0.793 126 G HN 0.525 nan 8.290 nan 0.000 0.533 127 S N -0.295 114.985 115.700 -0.701 0.000 2.362 127 S HA 0.053 4.523 4.470 -0.000 0.000 0.221 127 S C 0.414 174.531 174.600 -0.804 0.000 1.032 127 S CA 0.544 58.170 58.200 -0.955 0.000 0.973 127 S CB -0.222 62.013 63.200 -1.609 0.000 0.849 127 S HN 0.431 nan 8.310 nan 0.000 0.465 128 Y N 0.585 120.853 120.300 -0.054 0.000 2.960 128 Y HA 0.602 5.152 4.550 -0.000 0.000 0.343 128 Y C 0.893 176.908 175.900 0.191 0.000 1.106 128 Y CA -0.728 57.422 58.100 0.083 0.000 1.221 128 Y CB 0.215 38.762 38.460 0.144 0.000 1.232 128 Y HN 0.177 nan 8.280 nan 0.000 0.577 129 A N 1.309 124.237 122.820 0.180 0.000 2.238 129 A HA 0.365 4.685 4.320 -0.000 0.000 0.208 129 A C 1.247 178.927 177.584 0.161 0.000 1.177 129 A CA 0.783 52.928 52.037 0.180 0.000 0.804 129 A CB -0.242 18.811 19.000 0.088 0.000 0.823 129 A HN 0.691 nan 8.150 nan 0.000 0.482 130 G N -1.435 107.461 108.800 0.160 0.000 2.569 130 G HA2 0.556 4.516 3.960 -0.000 0.000 0.300 130 G HA3 0.556 4.516 3.960 -0.000 0.000 0.300 130 G C -1.475 173.472 174.900 0.077 0.000 1.269 130 G CA -0.447 44.718 45.100 0.110 0.000 0.959 130 G HN 0.049 nan 8.290 nan 0.000 0.478 131 L N 0.272 121.515 121.223 0.034 0.000 2.342 131 L HA 0.802 5.142 4.340 -0.000 0.000 0.271 131 L C 0.120 176.997 176.870 0.011 0.000 1.008 131 L CA -0.770 54.060 54.840 -0.017 0.000 0.818 131 L CB 2.186 44.197 42.059 -0.079 0.000 1.296 131 L HN 0.541 nan 8.230 nan 0.000 0.427 132 S N 2.983 118.681 115.700 -0.003 0.000 2.677 132 S HA 0.654 5.124 4.470 -0.000 0.000 0.283 132 S C -1.577 173.108 174.600 0.141 0.000 1.159 132 S CA -0.511 57.744 58.200 0.091 0.000 1.001 132 S CB 0.907 64.211 63.200 0.172 0.000 1.032 132 S HN 0.484 nan 8.310 nan 0.000 0.487 133 L N 5.404 126.724 121.223 0.162 0.000 2.282 133 L HA 0.748 5.088 4.340 -0.000 0.000 0.288 133 L C 0.184 177.175 176.870 0.202 0.000 1.033 133 L CA 0.220 55.169 54.840 0.182 0.000 0.807 133 L CB 1.745 43.891 42.059 0.146 0.000 1.209 133 L HN 0.720 nan 8.230 nan 0.000 0.423 134 S N 0.765 116.582 115.700 0.194 0.000 2.256 134 S HA 0.127 4.596 4.470 -0.000 0.000 0.210 134 S C 0.862 175.483 174.600 0.036 0.000 1.329 134 S CA 0.019 58.234 58.200 0.024 0.000 1.267 134 S CB -0.172 62.856 63.200 -0.287 0.000 1.086 134 S HN 0.752 nan 8.310 nan 0.000 0.468 135 S N 0.718 116.476 115.700 0.097 0.000 2.584 135 S HA -0.069 4.401 4.470 -0.000 0.000 0.240 135 S C 0.889 175.454 174.600 -0.058 0.000 0.975 135 S CA -0.256 57.960 58.200 0.025 0.000 0.949 135 S CB -0.613 62.632 63.200 0.075 0.000 0.761 135 S HN 0.779 nan 8.310 nan 0.000 0.536 136 R N 1.520 122.007 120.500 -0.021 0.000 2.478 136 R HA 0.074 4.414 4.340 -0.000 0.000 0.281 136 R C 0.145 176.408 176.300 -0.062 0.000 0.939 136 R CA 0.575 56.656 56.100 -0.031 0.000 1.120 136 R CB 0.144 30.418 30.300 -0.043 0.000 0.885 136 R HN 0.473 nan 8.270 nan 0.000 0.415 154 P HA 0.275 nan 4.420 nan 0.000 0.262 154 P C -0.020 176.804 177.300 -0.793 0.000 1.339 154 P CA -0.168 62.148 63.100 -1.306 0.000 0.706 154 P CB -0.296 30.489 31.700 -1.526 0.000 1.424 155 F N 0.142 119.873 119.950 -0.366 0.000 2.578 155 F HA 0.062 4.589 4.527 -0.000 0.000 0.381 155 F C 1.930 177.666 175.800 -0.108 0.000 1.069 155 F CA 0.446 58.366 58.000 -0.133 0.000 1.231 155 F CB -0.368 38.621 39.000 -0.018 0.000 1.086 155 F HN 0.054 nan 8.300 nan 0.000 0.564 156 K N 2.194 122.659 120.400 0.108 0.000 2.225 156 K HA 0.141 4.461 4.320 -0.000 0.000 0.204 156 K C 0.156 176.805 176.600 0.081 0.000 1.047 156 K CA 0.635 56.953 56.287 0.052 0.000 0.970 156 K CB 0.256 32.764 32.500 0.014 0.000 0.939 156 K HN 0.844 nan 8.250 nan 0.000 0.472 157 E N -0.542 119.724 120.200 0.110 0.000 2.409 157 E HA 0.353 4.703 4.350 -0.000 0.000 0.280 157 E C -1.412 175.248 176.600 0.100 0.000 1.079 157 E CA -0.800 55.655 56.400 0.092 0.000 0.840 157 E CB 1.550 31.309 29.700 0.098 0.000 1.309 157 E HN -0.232 nan 8.360 nan 0.000 0.447 158 V N 0.595 120.518 119.914 0.015 0.000 2.495 158 V HA 0.751 4.871 4.120 -0.000 0.000 0.298 158 V C -0.421 175.581 176.094 -0.153 0.000 1.031 158 V CA -0.216 62.060 62.300 -0.040 0.000 0.871 158 V CB 1.275 33.051 31.823 -0.078 0.000 0.988 158 V HN 0.829 nan 8.190 nan 0.000 0.432 159 A N 5.523 128.169 122.820 -0.290 0.000 2.337 159 A HA 0.873 5.193 4.320 -0.000 0.000 0.329 159 A C -0.785 176.649 177.584 -0.251 0.000 1.146 159 A CA -0.638 51.141 52.037 -0.430 0.000 0.800 159 A CB 0.908 19.293 19.000 -1.026 0.000 1.220 159 A HN 0.802 nan 8.150 nan 0.000 0.472 160 L N 1.889 122.984 121.223 -0.213 0.000 2.292 160 L HA 0.500 4.840 4.340 -0.000 0.000 0.284 160 L C 0.014 176.846 176.870 -0.063 0.000 1.065 160 L CA -0.439 54.349 54.840 -0.087 0.000 0.806 160 L CB 0.647 42.649 42.059 -0.095 0.000 1.175 160 L HN 0.936 nan 8.230 nan 0.000 0.431 161 C N -0.262 119.098 119.300 0.100 0.000 3.236 161 C HA 0.468 4.928 4.460 -0.000 0.000 0.312 161 C C 1.605 176.746 174.990 0.252 0.000 1.374 161 C CA -0.286 58.834 59.018 0.169 0.000 1.455 161 C CB 1.409 29.201 27.740 0.087 0.000 1.834 161 C HN 0.880 nan 8.230 nan 0.000 0.460 162 S N 0.523 116.354 115.700 0.217 0.000 2.399 162 S HA 0.078 4.548 4.470 -0.000 0.000 0.231 162 S C 0.563 175.218 174.600 0.090 0.000 1.022 162 S CA 1.525 59.795 58.200 0.118 0.000 0.983 162 S CB -1.066 62.171 63.200 0.062 0.000 0.803 162 S HN 2.357 nan 8.310 nan 0.000 0.480 163 V N -3.240 116.733 119.914 0.098 0.000 2.966 163 V HA 0.798 4.918 4.120 -0.000 0.000 0.288 163 V C -0.114 176.034 176.094 0.090 0.000 1.380 163 V CA -0.707 61.645 62.300 0.086 0.000 0.966 163 V CB 0.967 32.830 31.823 0.068 0.000 1.115 163 V HN 0.327 nan 8.190 nan 0.000 0.436 164 G N 1.869 110.723 108.800 0.090 0.000 2.476 164 G HA2 0.505 4.465 3.960 -0.000 0.000 0.269 164 G HA3 0.505 4.465 3.960 -0.000 0.000 0.269 164 G C 0.280 175.231 174.900 0.086 0.000 1.195 164 G CA -0.647 44.508 45.100 0.090 0.000 0.843 164 G HN 0.947 nan 8.290 nan 0.000 0.545 165 R N -0.235 120.317 120.500 0.088 0.000 2.153 165 R HA 0.028 4.368 4.340 -0.000 0.000 0.218 165 R C 0.941 177.283 176.300 0.069 0.000 1.072 165 R CA 0.568 56.712 56.100 0.073 0.000 0.990 165 R CB 0.072 30.416 30.300 0.073 0.000 0.889 165 R HN 0.400 nan 8.270 nan 0.000 0.452 166 R N 1.149 121.697 120.500 0.081 0.000 2.404 166 R HA 0.234 4.574 4.340 -0.000 0.000 0.291 166 R C -0.135 176.221 176.300 0.093 0.000 1.025 166 R CA -0.669 55.480 56.100 0.082 0.000 0.991 166 R CB 0.990 31.343 30.300 0.088 0.000 1.053 166 R HN -0.091 nan 8.270 nan 0.000 0.479 167 R N 0.506 121.069 120.500 0.105 0.000 2.490 167 R HA 0.185 4.525 4.340 -0.000 0.000 0.278 167 R C 0.880 177.268 176.300 0.146 0.000 1.069 167 R CA 0.445 56.645 56.100 0.167 0.000 1.080 167 R CB 1.086 31.531 30.300 0.242 0.000 1.030 167 R HN 1.025 nan 8.270 nan 0.000 0.491 168 G N 0.743 109.631 108.800 0.147 0.000 2.157 168 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.239 168 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.239 168 G C 0.458 175.432 174.900 0.124 0.000 0.982 168 G CA 0.530 45.675 45.100 0.075 0.000 0.650 168 G HN 0.629 nan 8.290 nan 0.000 0.527 169 T N -0.923 113.705 114.554 0.123 0.000 3.284 169 T HA 0.596 4.946 4.350 -0.000 0.000 0.249 169 T C 0.794 175.558 174.700 0.106 0.000 0.944 169 T CA -0.013 62.153 62.100 0.110 0.000 0.919 169 T CB 0.671 69.587 68.868 0.080 0.000 1.089 169 T HN 0.802 nan 8.240 nan 0.000 0.576 170 L N 2.596 123.907 121.223 0.148 0.000 2.490 170 L HA 0.505 4.845 4.340 -0.000 0.000 0.274 170 L C 0.326 177.275 176.870 0.131 0.000 1.201 170 L CA 0.003 54.927 54.840 0.140 0.000 0.869 170 L CB -0.047 42.100 42.059 0.147 0.000 1.123 170 L HN 0.442 nan 8.230 nan 0.000 0.484 171 A N 5.436 128.304 122.820 0.080 0.000 2.274 171 A HA 0.650 4.970 4.320 -0.000 0.000 0.309 171 A C -0.857 176.709 177.584 -0.031 0.000 1.226 171 A CA -0.548 51.462 52.037 -0.046 0.000 0.853 171 A CB 0.839 19.776 19.000 -0.106 0.000 1.146 171 A HN 0.532 nan 8.150 nan 0.000 0.518 172 V N 3.864 123.749 119.914 -0.047 0.000 2.378 172 V HA 0.320 4.440 4.120 -0.000 0.000 0.288 172 V C -1.048 175.057 176.094 0.018 0.000 1.016 172 V CA -0.307 62.034 62.300 0.069 0.000 0.840 172 V CB 0.563 32.448 31.823 0.103 0.000 0.994 172 V HN 0.802 nan 8.190 nan 0.000 0.431 173 Y N 2.546 123.004 120.300 0.264 0.000 2.376 173 Y HA 0.838 5.388 4.550 -0.000 0.000 0.325 173 Y C 0.848 176.979 175.900 0.384 0.000 1.199 173 Y CA -0.051 58.200 58.100 0.252 0.000 1.206 173 Y CB 2.183 40.731 38.460 0.147 0.000 1.229 173 Y HN 0.761 nan 8.280 nan 0.000 0.480 174 G N 1.053 110.124 108.800 0.452 0.000 2.523 174 G HA2 0.284 4.244 3.960 -0.000 0.000 0.291 174 G HA3 0.284 4.244 3.960 -0.000 0.000 0.291 174 G C -0.446 174.577 174.900 0.205 0.000 1.450 174 G CA -0.895 44.412 45.100 0.344 0.000 0.790 174 G HN 0.373 nan 8.290 nan 0.000 0.496 175 R N -0.468 120.065 120.500 0.054 0.000 2.173 175 R HA 0.109 4.449 4.340 -0.000 0.000 0.208 175 R C -0.050 176.326 176.300 0.126 0.000 1.035 175 R CA 0.467 56.611 56.100 0.074 0.000 1.004 175 R CB 0.108 30.389 30.300 -0.032 0.000 0.917 175 R HN 0.538 nan 8.270 nan 0.000 0.462 176 D N 1.358 121.783 120.400 0.042 0.000 2.349 176 D HA 0.143 4.783 4.640 -0.000 0.000 0.232 176 D C -1.649 174.539 176.300 -0.187 0.000 1.071 176 D CA -2.560 51.406 54.000 -0.057 0.000 0.832 176 D CB 1.905 42.707 40.800 0.004 0.000 1.086 176 D HN -0.149 nan 8.370 nan 0.000 0.504 177 P HA -0.153 nan 4.420 nan 0.000 0.219 177 P C 0.896 177.830 177.300 -0.609 0.000 1.146 177 P CA 0.827 63.248 63.100 -1.132 0.000 0.808 177 P CB 0.646 30.833 31.700 -2.522 0.000 0.779 178 E N -0.727 119.269 120.200 -0.339 0.000 2.028 178 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 178 E C 1.933 178.586 176.600 0.088 0.000 0.988 178 E CA 1.039 57.452 56.400 0.021 0.000 0.799 178 E CB -0.945 28.838 29.700 0.140 0.000 0.755 178 E HN 0.332 nan 8.360 nan 0.000 0.447 179 W N 1.554 122.817 121.300 -0.061 0.000 2.338 179 W HA -0.231 4.429 4.660 -0.000 0.000 0.304 179 W C 2.284 178.813 176.519 0.016 0.000 1.212 179 W CA 2.133 59.471 57.345 -0.012 0.000 1.264 179 W CB -0.458 29.003 29.460 0.002 0.000 1.142 179 W HN -0.043 nan 8.180 nan 0.000 0.512 180 V N 1.282 121.340 119.914 0.240 0.000 2.332 180 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 180 V C 2.357 178.528 176.094 0.129 0.000 1.055 180 V CA 3.478 65.863 62.300 0.141 0.000 1.038 180 V CB -1.205 30.761 31.823 0.237 0.000 0.651 180 V HN 0.444 nan 8.190 nan 0.000 0.450 181 T N -2.453 112.153 114.554 0.087 0.000 2.867 181 T HA -0.198 4.152 4.350 -0.000 0.000 0.268 181 T C 1.758 176.475 174.700 0.028 0.000 1.057 181 T CA 1.278 63.417 62.100 0.064 0.000 1.136 181 T CB -0.486 68.361 68.868 -0.034 0.000 0.874 181 T HN 0.546 nan 8.240 nan 0.000 0.466 182 Q N 0.416 120.175 119.800 -0.069 0.000 2.515 182 Q HA 0.129 4.469 4.340 -0.000 0.000 0.212 182 Q C 1.989 177.851 176.000 -0.229 0.000 0.970 182 Q CA 0.511 56.236 55.803 -0.130 0.000 0.941 182 Q CB -0.211 28.439 28.738 -0.145 0.000 0.998 182 Q HN 0.386 nan 8.270 nan 0.000 0.518 183 R N -0.536 119.787 120.500 -0.294 0.000 2.240 183 R HA 0.066 4.405 4.340 -0.000 0.000 0.203 183 R C -0.098 175.906 176.300 -0.494 0.000 1.011 183 R CA 0.314 56.104 56.100 -0.517 0.000 1.007 183 R CB 0.138 29.995 30.300 -0.738 0.000 0.911 183 R HN 0.035 nan 8.270 nan 0.000 0.468 184 F N 0.309 120.195 119.950 -0.106 0.000 2.332 184 F HA 0.337 4.864 4.527 -0.000 0.000 0.368 184 F C -1.417 174.355 175.800 -0.046 0.000 1.110 184 F CA -2.846 55.146 58.000 -0.014 0.000 1.087 184 F CB 1.630 40.679 39.000 0.082 0.000 1.235 184 F HN -0.124 nan 8.300 nan 0.000 0.470 185 P HA -0.162 nan 4.420 nan 0.000 0.219 185 P C 1.049 178.382 177.300 0.054 0.000 1.146 185 P CA 1.288 64.405 63.100 0.029 0.000 0.808 185 P CB 0.305 32.001 31.700 -0.005 0.000 0.779 186 D N -0.709 119.761 120.400 0.117 0.000 2.178 186 D HA -0.050 4.590 4.640 -0.000 0.000 0.202 186 D C 0.927 177.275 176.300 0.079 0.000 0.974 186 D CA 0.641 54.705 54.000 0.105 0.000 0.841 186 D CB -0.275 40.619 40.800 0.157 0.000 0.953 186 D HN 0.224 nan 8.370 nan 0.000 0.478 187 L N 1.430 122.681 121.223 0.046 0.000 2.456 187 L HA 0.092 4.432 4.340 -0.000 0.000 0.272 187 L C 1.136 177.981 176.870 -0.043 0.000 1.189 187 L CA -0.063 54.739 54.840 -0.063 0.000 0.846 187 L CB 0.669 42.587 42.059 -0.235 0.000 1.111 187 L HN -0.008 nan 8.230 nan 0.000 0.475 188 T N -1.044 113.485 114.554 -0.043 0.000 2.936 188 T HA 0.507 4.857 4.350 -0.000 0.000 0.282 188 T C 1.012 175.690 174.700 -0.036 0.000 1.003 188 T CA -0.247 61.837 62.100 -0.027 0.000 1.005 188 T CB 1.827 70.688 68.868 -0.011 0.000 1.097 188 T HN 0.589 nan 8.240 nan 0.000 0.532 189 A N 0.837 123.643 122.820 -0.023 0.000 1.940 189 A HA 0.144 4.464 4.320 -0.000 0.000 0.219 189 A C 2.571 180.141 177.584 -0.023 0.000 1.176 189 A CA 1.974 53.999 52.037 -0.020 0.000 0.631 189 A CB -1.545 17.448 19.000 -0.012 0.000 0.814 189 A HN 1.254 nan 8.150 nan 0.000 0.446 190 A N -0.113 122.696 122.820 -0.019 0.000 1.902 190 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 190 A C 1.798 179.368 177.584 -0.023 0.000 1.181 190 A CA 1.807 53.834 52.037 -0.016 0.000 0.623 190 A CB -0.538 18.459 19.000 -0.006 0.000 0.818 190 A HN 0.463 nan 8.150 nan 0.000 0.443 191 D N -0.350 120.030 120.400 -0.034 0.000 2.097 191 D HA -0.130 4.510 4.640 -0.000 0.000 0.195 191 D C 2.203 178.459 176.300 -0.073 0.000 0.989 191 D CA 1.153 55.119 54.000 -0.056 0.000 0.827 191 D CB -0.345 40.400 40.800 -0.091 0.000 0.966 191 D HN 0.436 nan 8.370 nan 0.000 0.456 192 R N 0.604 121.062 120.500 -0.071 0.000 2.092 192 R HA -0.089 4.251 4.340 -0.000 0.000 0.231 192 R C 1.663 177.947 176.300 -0.027 0.000 1.119 192 R CA 0.978 57.054 56.100 -0.040 0.000 0.970 192 R CB -0.120 30.168 30.300 -0.019 0.000 0.864 192 R HN 0.232 nan 8.270 nan 0.000 0.440 193 D N -0.013 120.360 120.400 -0.044 0.000 2.117 193 D HA -0.103 4.537 4.640 -0.000 0.000 0.197 193 D C 1.930 178.174 176.300 -0.093 0.000 0.987 193 D CA 1.530 55.486 54.000 -0.073 0.000 0.829 193 D CB -0.459 40.309 40.800 -0.054 0.000 0.961 193 D HN 0.366 nan 8.370 nan 0.000 0.460 194 G N 0.841 109.606 108.800 -0.057 0.000 2.422 194 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.218 194 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.218 194 G C 1.824 176.689 174.900 -0.059 0.000 1.146 194 G CA 0.286 45.358 45.100 -0.046 0.000 0.769 194 G HN 0.235 nan 8.290 nan 0.000 0.547 195 L N -0.487 120.717 121.223 -0.031 0.000 2.072 195 L HA 0.081 4.421 4.340 -0.000 0.000 0.205 195 L C 2.887 179.661 176.870 -0.160 0.000 1.079 195 L CA 0.903 55.771 54.840 0.047 0.000 0.752 195 L CB -0.359 41.801 42.059 0.169 0.000 0.906 195 L HN 0.154 nan 8.230 nan 0.000 0.436 196 R N 0.572 120.875 120.500 -0.328 0.000 2.091 196 R HA -0.205 4.135 4.340 -0.000 0.000 0.238 196 R C 2.276 178.005 176.300 -0.952 0.000 1.136 196 R CA 1.544 57.030 56.100 -1.024 0.000 0.959 196 R CB -0.243 29.733 30.300 -0.541 0.000 0.856 196 R HN 0.348 nan 8.270 nan 0.000 0.437 197 A N 0.530 123.072 122.820 -0.464 0.000 1.972 197 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 197 A C 1.998 179.419 177.584 -0.271 0.000 1.169 197 A CA 1.368 53.215 52.037 -0.318 0.000 0.635 197 A CB -0.308 18.579 19.000 -0.188 0.000 0.810 197 A HN 0.515 nan 8.150 nan 0.000 0.446 198 Q N -0.824 118.836 119.800 -0.234 0.000 2.033 198 Q HA -0.116 4.224 4.340 -0.000 0.000 0.196 198 Q C 2.101 178.111 176.000 0.017 0.000 0.970 198 Q CA 1.395 57.148 55.803 -0.083 0.000 0.828 198 Q CB -0.377 28.363 28.738 0.004 0.000 0.895 198 Q HN 1.059 nan 8.270 nan 0.000 0.440 199 W N 1.266 122.588 121.300 0.036 0.000 2.699 199 W HA 0.106 4.766 4.660 -0.000 0.000 0.249 199 W C 0.723 177.285 176.519 0.072 0.000 1.280 199 W CA -0.090 57.303 57.345 0.080 0.000 1.345 199 W CB -0.181 29.318 29.460 0.066 0.000 1.128 199 W HN 0.149 nan 8.180 nan 0.000 0.642 212 D N 2.386 122.815 120.400 0.049 0.000 2.358 212 D HA 0.253 4.893 4.640 -0.000 0.000 0.258 212 D C -0.494 175.860 176.300 0.089 0.000 1.223 212 D CA -1.364 52.681 54.000 0.075 0.000 0.886 212 D CB 1.945 42.800 40.800 0.091 0.000 1.120 212 D HN 0.161 nan 8.370 nan 0.000 0.482 213 P HA -0.009 nan 4.420 nan 0.000 0.231 213 P C 0.610 177.981 177.300 0.118 0.000 1.168 213 P CA -0.195 62.955 63.100 0.083 0.000 0.779 213 P CB 0.098 31.837 31.700 0.066 0.000 0.844 214 F N 2.430 122.379 119.950 -0.002 0.000 2.541 214 F HA 0.125 4.652 4.527 -0.000 0.000 0.378 214 F C 1.212 177.022 175.800 0.016 0.000 1.068 214 F CA -0.240 57.759 58.000 -0.001 0.000 1.199 214 F CB 0.513 39.535 39.000 0.036 0.000 1.091 214 F HN -0.273 nan 8.300 nan 0.000 0.555 215 R N 4.023 124.283 120.500 -0.400 0.000 2.700 215 R HA 0.176 4.516 4.340 -0.000 0.000 0.377 215 R C -0.076 175.960 176.300 -0.440 0.000 1.130 215 R CA -0.203 55.722 56.100 -0.291 0.000 1.055 215 R CB 0.796 31.002 30.300 -0.157 0.000 1.387 215 R HN 0.546 nan 8.270 nan 0.000 0.580 216 S N 0.356 115.494 115.700 -0.937 0.000 2.855 216 S HA 0.460 4.930 4.470 -0.000 0.000 0.308 216 S C -1.384 173.137 174.600 -0.132 0.000 1.077 216 S CA -0.581 57.255 58.200 -0.608 0.000 0.896 216 S CB 1.142 63.897 63.200 -0.742 0.000 1.339 216 S HN 0.334 nan 8.310 nan 0.000 0.602 217 D N -1.058 119.418 120.400 0.126 0.000 2.677 217 D HA 0.322 4.962 4.640 -0.000 0.000 0.298 217 D C 0.712 177.129 176.300 0.195 0.000 1.250 217 D CA -0.008 54.140 54.000 0.248 0.000 0.888 217 D CB 0.350 41.287 40.800 0.228 0.000 1.397 217 D HN 0.376 nan 8.370 nan 0.000 0.461 218 S N -0.997 114.692 115.700 -0.018 0.000 2.383 218 S HA -0.275 4.195 4.470 -0.000 0.000 0.229 218 S C 1.692 176.227 174.600 -0.109 0.000 1.030 218 S CA 1.018 59.136 58.200 -0.137 0.000 1.002 218 S CB -1.054 61.930 63.200 -0.361 0.000 0.829 218 S HN 0.538 nan 8.310 nan 0.000 0.467 219 Y N 2.582 122.940 120.300 0.097 0.000 2.181 219 Y HA 0.113 4.663 4.550 -0.000 0.000 0.288 219 Y C 2.999 178.956 175.900 0.094 0.000 1.146 219 Y CA 0.490 58.638 58.100 0.080 0.000 1.164 219 Y CB -1.325 37.168 38.460 0.056 0.000 0.982 219 Y HN 0.393 nan 8.280 nan 0.000 0.515 220 G N 0.063 109.013 108.800 0.250 0.000 2.402 220 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.216 220 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.216 220 G C 1.651 176.669 174.900 0.196 0.000 1.162 220 G CA 0.973 46.183 45.100 0.183 0.000 0.777 220 G HN 0.354 nan 8.290 nan 0.000 0.539 221 L N -0.332 121.035 121.223 0.239 0.000 2.093 221 L HA -0.007 4.333 4.340 -0.000 0.000 0.208 221 L C 2.684 179.695 176.870 0.235 0.000 1.085 221 L CA 0.382 55.397 54.840 0.291 0.000 0.755 221 L CB -0.456 41.822 42.059 0.367 0.000 0.904 221 L HN 0.208 nan 8.230 nan 0.000 0.435 222 L N 0.476 121.809 121.223 0.184 0.000 2.046 222 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 222 L C 2.383 179.342 176.870 0.149 0.000 1.077 222 L CA 2.115 57.046 54.840 0.153 0.000 0.747 222 L CB -1.098 41.040 42.059 0.132 0.000 0.896 222 L HN 0.125 nan 8.230 nan 0.000 0.432 223 G N -0.606 108.286 108.800 0.154 0.000 2.418 223 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.217 223 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.217 223 G C 1.546 176.526 174.900 0.133 0.000 1.158 223 G CA 0.784 45.963 45.100 0.132 0.000 0.771 223 G HN 0.555 nan 8.290 nan 0.000 0.545 224 N N 1.168 119.959 118.700 0.152 0.000 2.223 224 N HA -0.167 4.573 4.740 -0.000 0.000 0.185 224 N C 2.429 178.031 175.510 0.153 0.000 1.016 224 N CA 1.871 55.016 53.050 0.160 0.000 0.863 224 N CB -0.197 38.409 38.487 0.198 0.000 0.983 224 N HN 0.375 nan 8.380 nan 0.000 0.429 225 S N -0.006 115.782 115.700 0.146 0.000 2.382 225 S HA -0.083 4.387 4.470 -0.000 0.000 0.228 225 S C 2.146 176.795 174.600 0.083 0.000 1.027 225 S CA 1.098 59.356 58.200 0.097 0.000 0.991 225 S CB -0.740 62.513 63.200 0.088 0.000 0.823 225 S HN 0.149 nan 8.310 nan 0.000 0.469 226 V N 2.180 122.162 119.914 0.114 0.000 2.548 226 V HA -0.107 4.013 4.120 -0.000 0.000 0.249 226 V C 1.898 178.113 176.094 0.202 0.000 1.055 226 V CA 2.213 64.602 62.300 0.147 0.000 1.065 226 V CB -0.782 31.139 31.823 0.163 0.000 0.681 226 V HN 0.397 nan 8.190 nan 0.000 0.462 227 D N 0.825 121.327 120.400 0.169 0.000 2.097 227 D HA -0.125 4.515 4.640 -0.000 0.000 0.195 227 D C 2.245 178.637 176.300 0.153 0.000 0.989 227 D CA 1.670 55.778 54.000 0.181 0.000 0.827 227 D CB -0.506 40.375 40.800 0.135 0.000 0.966 227 D HN 0.514 nan 8.370 nan 0.000 0.456 228 A N 0.801 123.678 122.820 0.095 0.000 1.948 228 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 228 A C 2.333 179.899 177.584 -0.030 0.000 1.177 228 A CA 1.017 53.079 52.037 0.042 0.000 0.636 228 A CB -0.880 18.130 19.000 0.017 0.000 0.815 228 A HN 0.258 nan 8.150 nan 0.000 0.449 229 L N -2.395 118.773 121.223 -0.092 0.000 2.265 229 L HA -0.180 4.160 4.340 -0.000 0.000 0.215 229 L C 1.535 178.047 176.870 -0.596 0.000 1.117 229 L CA 1.039 55.677 54.840 -0.337 0.000 0.782 229 L CB -0.347 41.455 42.059 -0.428 0.000 0.914 229 L HN 0.537 nan 8.230 nan 0.000 0.441 230 Y N -1.244 119.069 120.300 0.022 0.000 2.555 230 Y HA 0.230 4.780 4.550 -0.000 0.000 0.259 230 Y C 0.765 176.679 175.900 0.023 0.000 1.179 230 Y CA -0.918 57.195 58.100 0.022 0.000 1.230 230 Y CB 0.291 38.764 38.460 0.023 0.000 1.146 230 Y HN -0.088 nan 8.280 nan 0.000 0.526 231 I N 1.598 122.210 120.570 0.070 0.000 2.533 231 I HA 0.046 4.215 4.170 -0.000 0.000 0.284 231 I C 0.653 176.793 176.117 0.038 0.000 1.109 231 I CA -0.214 61.124 61.300 0.063 0.000 1.412 231 I CB 0.445 38.474 38.000 0.047 0.000 1.396 231 I HN 0.060 nan 8.210 nan 0.000 0.543 232 R N 5.796 126.324 120.500 0.047 0.000 2.490 232 R HA 0.116 4.456 4.340 -0.000 0.000 0.280 232 R C 0.473 176.784 176.300 0.017 0.000 1.077 232 R CA 0.181 56.300 56.100 0.032 0.000 1.065 232 R CB 0.226 30.548 30.300 0.037 0.000 1.003 232 R HN 0.477 nan 8.270 nan 0.000 0.470 233 E N 1.221 121.426 120.200 0.008 0.000 2.586 233 E HA -0.344 4.006 4.350 -0.000 0.000 0.259 233 E C 0.750 177.355 176.600 0.009 0.000 1.107 233 E CA 1.060 57.463 56.400 0.004 0.000 0.754 233 E CB -1.250 28.449 29.700 -0.001 0.000 1.335 233 E HN 0.735 nan 8.360 nan 0.000 0.411 234 R N 0.711 121.214 120.500 0.006 0.000 2.082 234 R HA -0.123 4.217 4.340 -0.000 0.000 0.234 234 R C 2.468 178.778 176.300 0.017 0.000 1.136 234 R CA 1.875 57.981 56.100 0.011 0.000 0.935 234 R CB -0.241 30.056 30.300 -0.005 0.000 0.842 234 R HN 0.340 nan 8.270 nan 0.000 0.430 235 L N 0.030 121.257 121.223 0.006 0.000 2.056 235 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 235 L C -0.689 176.199 176.870 0.031 0.000 1.078 235 L CA 1.028 55.875 54.840 0.013 0.000 0.749 235 L CB -1.172 40.887 42.059 -0.001 0.000 0.901 235 L HN 0.249 nan 8.230 nan 0.000 0.433 236 P HA -0.169 nan 4.420 nan 0.000 0.215 236 P C 1.354 178.702 177.300 0.079 0.000 1.153 236 P CA 1.379 64.506 63.100 0.045 0.000 0.853 236 P CB 0.050 31.764 31.700 0.023 0.000 0.788 237 K N -1.031 119.406 120.400 0.062 0.000 2.026 237 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 237 K C 1.939 178.628 176.600 0.147 0.000 1.048 237 K CA 1.082 57.424 56.287 0.091 0.000 0.929 237 K CB -0.906 31.626 32.500 0.054 0.000 0.713 237 K HN 0.015 nan 8.250 nan 0.000 0.439 238 L N 1.686 122.967 121.223 0.098 0.000 2.012 238 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 238 L C 2.206 179.128 176.870 0.088 0.000 1.073 238 L CA 1.670 56.563 54.840 0.089 0.000 0.748 238 L CB -0.622 41.472 42.059 0.058 0.000 0.891 238 L HN 0.127 nan 8.230 nan 0.000 0.431 239 R N -2.267 118.282 120.500 0.081 0.000 2.096 239 R HA -0.234 4.106 4.340 -0.000 0.000 0.235 239 R C 2.226 178.571 176.300 0.075 0.000 1.127 239 R CA 1.572 57.709 56.100 0.062 0.000 0.968 239 R CB -0.658 29.675 30.300 0.055 0.000 0.861 239 R HN 0.354 nan 8.270 nan 0.000 0.440 240 Y N 2.362 122.668 120.300 0.009 0.000 2.145 240 Y HA -0.226 4.324 4.550 -0.000 0.000 0.286 240 Y C 1.748 177.654 175.900 0.011 0.000 1.145 240 Y CA 1.709 59.814 58.100 0.008 0.000 1.148 240 Y CB -0.175 38.291 38.460 0.010 0.000 0.981 240 Y HN -0.015 nan 8.280 nan 0.000 0.507 241 D N 0.310 120.767 120.400 0.094 0.000 2.123 241 D HA -0.201 4.439 4.640 -0.000 0.000 0.196 241 D C 2.070 178.345 176.300 -0.042 0.000 0.992 241 D CA 1.525 55.541 54.000 0.026 0.000 0.833 241 D CB -0.354 40.516 40.800 0.118 0.000 0.954 241 D HN 0.365 nan 8.370 nan 0.000 0.455 242 K N 0.497 120.886 120.400 -0.017 0.000 2.032 242 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 242 K C 2.168 178.719 176.600 -0.083 0.000 1.048 242 K CA 1.423 57.690 56.287 -0.033 0.000 0.927 242 K CB -0.038 32.451 32.500 -0.019 0.000 0.712 242 K HN 0.068 nan 8.250 nan 0.000 0.441 243 Q N 0.448 120.175 119.800 -0.122 0.000 2.084 243 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 243 Q C 2.145 178.030 176.000 -0.192 0.000 0.978 243 Q CA 1.458 57.171 55.803 -0.150 0.000 0.844 243 Q CB -0.139 28.500 28.738 -0.164 0.000 0.898 243 Q HN 0.295 nan 8.270 nan 0.000 0.426 244 L N 0.611 121.655 121.223 -0.297 0.000 2.042 244 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 244 L C 2.040 178.818 176.870 -0.153 0.000 1.076 244 L CA 1.923 56.593 54.840 -0.283 0.000 0.749 244 L CB -0.483 41.348 42.059 -0.380 0.000 0.893 244 L HN 0.345 nan 8.230 nan 0.000 0.432 245 V N -2.905 116.966 119.914 -0.071 0.000 3.596 245 V HA 0.489 4.609 4.120 -0.000 0.000 0.289 245 V C 1.473 177.590 176.094 0.037 0.000 1.336 245 V CA 0.222 62.553 62.300 0.051 0.000 1.137 245 V CB -0.992 31.010 31.823 0.298 0.000 0.966 245 V HN 0.600 nan 8.190 nan 0.000 0.428 246 G N 0.404 109.176 108.800 -0.047 0.000 2.203 246 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.263 246 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.263 246 G C 0.072 174.900 174.900 -0.120 0.000 1.012 246 G CA 0.386 45.444 45.100 -0.070 0.000 0.749 246 G HN 0.814 nan 8.290 nan 0.000 0.512 247 V N 0.384 120.205 119.914 -0.156 0.000 2.567 247 V HA 0.710 4.830 4.120 -0.000 0.000 0.289 247 V C 0.682 176.687 176.094 -0.148 0.000 1.049 247 V CA 0.146 62.308 62.300 -0.230 0.000 0.969 247 V CB 1.783 33.407 31.823 -0.332 0.000 0.995 247 V HN 0.321 nan 8.190 nan 0.000 0.471 248 T N 2.886 117.353 114.554 -0.145 0.000 2.863 248 T HA 0.301 4.651 4.350 -0.000 0.000 0.285 248 T C 0.839 175.492 174.700 -0.079 0.000 1.009 248 T CA -0.555 61.488 62.100 -0.095 0.000 0.989 248 T CB 1.940 70.758 68.868 -0.083 0.000 1.004 248 T HN 0.746 nan 8.240 nan 0.000 0.455 249 E N 0.913 121.084 120.200 -0.048 0.000 2.265 249 E HA -0.101 4.249 4.350 -0.000 0.000 0.196 249 E C 1.789 178.364 176.600 -0.040 0.000 0.996 249 E CA 0.752 57.135 56.400 -0.029 0.000 0.832 249 E CB 0.102 29.795 29.700 -0.012 0.000 0.756 249 E HN 0.384 nan 8.360 nan 0.000 0.491 250 R N 0.793 121.266 120.500 -0.046 0.000 2.339 250 R HA -0.092 4.248 4.340 -0.000 0.000 0.199 250 R C 0.907 177.177 176.300 -0.051 0.000 1.018 250 R CA 0.999 57.073 56.100 -0.044 0.000 1.036 250 R CB -0.009 30.268 30.300 -0.039 0.000 0.899 250 R HN 0.352 nan 8.270 nan 0.000 0.473 251 E N -1.020 119.140 120.200 -0.067 0.000 2.858 251 E HA 0.086 4.436 4.350 -0.000 0.000 0.195 251 E C -0.408 176.154 176.600 -0.063 0.000 0.952 251 E CA -0.271 56.091 56.400 -0.063 0.000 1.294 251 E CB 0.689 30.332 29.700 -0.096 0.000 1.048 251 E HN 0.080 nan 8.360 nan 0.000 0.485 252 S N -0.835 114.829 115.700 -0.060 0.000 2.776 252 S HA 0.388 4.858 4.470 -0.000 0.000 0.292 252 S C -0.503 174.076 174.600 -0.035 0.000 1.187 252 S CA -0.728 57.483 58.200 0.018 0.000 0.834 252 S CB 0.299 63.467 63.200 -0.054 0.000 1.199 252 S HN 0.097 nan 8.310 nan 0.000 0.514 253 Y N 0.304 120.752 120.300 0.245 0.000 2.457 253 Y HA 0.397 4.947 4.550 -0.000 0.000 0.263 253 Y C 0.771 176.737 175.900 0.111 0.000 1.164 253 Y CA -0.440 57.757 58.100 0.161 0.000 1.274 253 Y CB 0.111 38.675 38.460 0.173 0.000 1.097 253 Y HN 0.390 nan 8.280 nan 0.000 0.523 254 V N 2.003 122.040 119.914 0.204 0.000 2.720 254 V HA -0.128 3.992 4.120 -0.000 0.000 0.307 254 V C 1.106 177.252 176.094 0.087 0.000 1.071 254 V CA 0.476 62.856 62.300 0.133 0.000 1.199 254 V CB 0.847 32.709 31.823 0.066 0.000 0.900 254 V HN 0.281 nan 8.190 nan 0.000 0.494 255 K N 2.820 123.259 120.400 0.065 0.000 2.348 255 K HA 0.316 4.636 4.320 -0.000 0.000 0.194 255 K C 0.811 177.419 176.600 0.012 0.000 1.052 255 K CA 0.622 56.926 56.287 0.029 0.000 1.004 255 K CB 0.321 32.821 32.500 0.000 0.000 0.873 255 K HN 0.741 nan 8.250 nan 0.000 0.523 256 A N 0.000 122.830 122.820 0.017 0.000 2.254 256 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 256 A CA 0.000 52.044 52.037 0.011 0.000 0.836 256 A CB 0.000 19.013 19.000 0.022 0.000 0.831 256 A HN 0.000 nan 8.150 nan 0.000 0.486