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 1q8s_1_A DATA FIRST_RESID 2 DATA SEQUENCE DSLSFGFPTF PSDQKNLIFQ GDAQIKNNAV QLTKTDSNGN PVASTVGRIL DATA SEQUENCE FSAQVHLWEK SSSRVANFQS QFSFSLKSPL SNGADGIAFF IAPPDTTIPS DATA SEQUENCE GSGGGLLGLF APGTAQNTSA NQVIAVEFDT FYAQDSNTWD PNYPHIGIDV DATA SEQUENCE NSIRSVKTVK WDRRDGQSLN VLVTFNPSTR NLDVVATYSD GTRYEVSYEV DATA SEQUENCE DVRSVLPEWV RVGFSAASGE QYQTHTLESW SFTSTLLYTA 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 0.000 176.325 176.300 0.042 0.000 2.045 2 D CA 0.000 54.033 54.000 0.054 0.000 0.868 2 D CB 0.000 40.817 40.800 0.028 0.000 0.688 3 S N 0.348 116.089 115.700 0.069 0.000 2.548 3 S HA 0.816 5.281 4.470 -0.008 0.000 0.286 3 S C -1.189 173.470 174.600 0.098 0.000 1.098 3 S CA -0.784 57.454 58.200 0.063 0.000 0.930 3 S CB 2.924 66.145 63.200 0.035 0.000 1.070 3 S HN 0.134 nan 8.310 nan 0.000 0.480 4 L N 1.456 122.743 121.223 0.107 0.000 2.513 4 L HA 0.855 5.190 4.340 -0.008 0.000 0.261 4 L C -1.223 175.700 176.870 0.090 0.000 0.945 4 L CA 0.222 55.152 54.840 0.150 0.000 0.848 4 L CB 2.101 44.312 42.059 0.255 0.000 1.334 4 L HN 1.215 nan 8.230 nan 0.000 0.407 5 S N 2.769 118.499 115.700 0.049 0.000 2.537 5 S HA 0.914 5.380 4.470 -0.008 0.000 0.270 5 S C -1.089 173.449 174.600 -0.103 0.000 1.142 5 S CA -0.622 57.502 58.200 -0.126 0.000 0.870 5 S CB 1.483 64.597 63.200 -0.143 0.000 1.112 5 S HN 1.056 nan 8.310 nan 0.000 0.466 6 F N -1.294 118.514 119.950 -0.236 0.000 2.668 6 F HA 0.977 5.499 4.527 -0.009 0.000 0.309 6 F C -0.348 175.221 175.800 -0.385 0.000 1.117 6 F CA -0.704 57.068 58.000 -0.380 0.000 0.951 6 F CB 1.210 39.813 39.000 -0.661 0.000 1.323 6 F HN 0.969 nan 8.300 nan 0.000 0.451 7 G N 0.991 109.692 108.800 -0.165 0.000 2.719 7 G HA2 0.609 4.564 3.960 -0.008 0.000 0.298 7 G HA3 0.609 4.564 3.960 -0.008 0.000 0.298 7 G C -2.412 172.360 174.900 -0.214 0.000 1.433 7 G CA -0.703 44.317 45.100 -0.134 0.000 1.034 7 G HN 0.515 nan 8.290 nan 0.000 0.517 8 F N 2.823 122.738 119.950 -0.059 0.000 2.359 8 F HA 0.363 4.885 4.527 -0.008 0.000 0.369 8 F C -1.633 174.026 175.800 -0.235 0.000 1.084 8 F CA -2.142 55.711 58.000 -0.245 0.000 1.096 8 F CB 2.707 41.318 39.000 -0.649 0.000 1.335 8 F HN 0.291 nan 8.300 nan 0.000 0.457 9 P HA -0.060 nan 4.420 nan 0.000 0.217 9 P C 0.331 177.633 177.300 0.005 0.000 1.150 9 P CA 1.309 64.420 63.100 0.019 0.000 0.832 9 P CB 0.255 31.962 31.700 0.013 0.000 0.787 10 T N -5.124 109.399 114.554 -0.051 0.000 2.778 10 T HA 0.553 4.898 4.350 -0.008 0.000 0.293 10 T C -1.206 173.411 174.700 -0.139 0.000 1.144 10 T CA -0.700 61.395 62.100 -0.010 0.000 1.010 10 T CB 0.901 69.817 68.868 0.082 0.000 1.325 10 T HN -0.301 nan 8.240 nan 0.000 0.515 11 F N 1.400 121.468 119.950 0.195 0.000 2.564 11 F HA 0.476 4.997 4.527 -0.009 0.000 0.361 11 F C -2.603 173.297 175.800 0.167 0.000 1.161 11 F CA -2.101 56.021 58.000 0.203 0.000 1.198 11 F CB 1.259 40.337 39.000 0.129 0.000 1.424 11 F HN 0.293 nan 8.300 nan 0.000 0.517 12 P HA 0.019 nan 4.420 nan 0.000 0.270 12 P C 0.856 178.286 177.300 0.217 0.000 1.223 12 P CA 0.201 63.426 63.100 0.208 0.000 0.785 12 P CB 0.828 32.626 31.700 0.162 0.000 0.923 13 S N -0.371 115.416 115.700 0.146 0.000 2.469 13 S HA -0.163 4.303 4.470 -0.008 0.000 0.238 13 S C 0.832 175.499 174.600 0.112 0.000 0.998 13 S CA 0.940 59.205 58.200 0.108 0.000 0.957 13 S CB -0.806 62.427 63.200 0.055 0.000 0.764 13 S HN 0.495 nan 8.310 nan 0.000 0.514 14 D N 2.165 122.641 120.400 0.127 0.000 2.558 14 D HA 0.180 4.815 4.640 -0.008 0.000 0.221 14 D C -0.298 176.104 176.300 0.170 0.000 1.143 14 D CA -0.188 53.884 54.000 0.119 0.000 1.010 14 D CB 0.007 40.861 40.800 0.091 0.000 1.068 14 D HN 0.167 nan 8.370 nan 0.000 0.511 15 Q N 1.900 121.828 119.800 0.215 0.000 2.222 15 Q HA 0.314 4.649 4.340 -0.008 0.000 0.252 15 Q C 0.485 176.609 176.000 0.207 0.000 0.926 15 Q CA -0.487 55.483 55.803 0.280 0.000 0.899 15 Q CB 2.034 31.024 28.738 0.420 0.000 1.250 15 Q HN 0.285 nan 8.270 nan 0.000 0.441 16 K N 0.701 121.199 120.400 0.164 0.000 2.474 16 K HA 0.192 4.508 4.320 -0.008 0.000 0.202 16 K C 0.177 176.783 176.600 0.009 0.000 1.248 16 K CA 0.219 56.554 56.287 0.080 0.000 0.946 16 K CB 0.800 33.329 32.500 0.048 0.000 1.102 16 K HN 0.405 nan 8.250 nan 0.000 0.541 17 N N 0.995 119.693 118.700 -0.003 0.000 2.273 17 N HA 0.186 4.921 4.740 -0.008 0.000 0.231 17 N C -0.407 174.938 175.510 -0.274 0.000 1.134 17 N CA 0.072 52.986 53.050 -0.227 0.000 0.856 17 N CB 1.113 39.358 38.487 -0.402 0.000 1.068 17 N HN 0.051 nan 8.380 nan 0.000 0.510 18 L N 1.087 122.228 121.223 -0.136 0.000 2.341 18 L HA 0.555 4.891 4.340 -0.008 0.000 0.278 18 L C -0.119 176.496 176.870 -0.425 0.000 1.005 18 L CA -0.672 53.983 54.840 -0.308 0.000 0.818 18 L CB 2.275 44.048 42.059 -0.476 0.000 1.259 18 L HN -0.160 nan 8.230 nan 0.000 0.418 19 I N 3.024 123.359 120.570 -0.391 0.000 2.304 19 I HA 0.247 4.412 4.170 -0.008 0.000 0.291 19 I C -0.689 175.221 176.117 -0.345 0.000 1.018 19 I CA -0.179 60.970 61.300 -0.252 0.000 1.260 19 I CB 0.643 38.551 38.000 -0.152 0.000 1.390 19 I HN 0.325 nan 8.210 nan 0.000 0.475 20 F N 5.142 125.074 119.950 -0.030 0.000 2.408 20 F HA 0.434 4.956 4.527 -0.009 0.000 0.344 20 F C 0.428 176.208 175.800 -0.033 0.000 1.112 20 F CA -0.337 57.642 58.000 -0.036 0.000 1.096 20 F CB 1.022 39.998 39.000 -0.039 0.000 1.129 20 F HN 0.386 nan 8.300 nan 0.000 0.486 21 Q N 1.633 121.505 119.800 0.120 0.000 2.375 21 Q HA 0.618 4.953 4.340 -0.008 0.000 0.271 21 Q C 0.386 176.410 176.000 0.040 0.000 1.074 21 Q CA -0.613 55.223 55.803 0.055 0.000 0.808 21 Q CB 2.572 31.318 28.738 0.013 0.000 1.327 21 Q HN 0.905 nan 8.270 nan 0.000 0.441 22 G N 2.188 110.996 108.800 0.014 0.000 2.527 22 G HA2 -0.286 3.669 3.960 -0.008 0.000 0.268 22 G HA3 -0.286 3.669 3.960 -0.008 0.000 0.268 22 G C -0.176 174.725 174.900 0.002 0.000 1.175 22 G CA 0.226 45.323 45.100 -0.005 0.000 0.962 22 G HN 0.746 nan 8.290 nan 0.000 0.560 23 D N 1.910 122.306 120.400 -0.008 0.000 2.328 23 D HA 0.422 5.058 4.640 -0.008 0.000 0.221 23 D C 1.375 177.672 176.300 -0.005 0.000 1.072 23 D CA 0.822 54.814 54.000 -0.013 0.000 0.850 23 D CB -0.020 40.768 40.800 -0.020 0.000 0.922 23 D HN 0.853 nan 8.370 nan 0.000 0.516 24 A N 1.508 124.348 122.820 0.033 0.000 2.477 24 A HA 0.316 4.631 4.320 -0.008 0.000 0.246 24 A C 0.505 178.107 177.584 0.030 0.000 1.078 24 A CA 0.179 52.260 52.037 0.074 0.000 0.770 24 A CB 0.218 19.313 19.000 0.158 0.000 1.011 24 A HN 0.250 nan 8.150 nan 0.000 0.494 25 Q N 1.217 120.989 119.800 -0.046 0.000 2.687 25 Q HA 0.596 4.931 4.340 -0.008 0.000 0.295 25 Q C -1.579 174.338 176.000 -0.138 0.000 0.920 25 Q CA -1.037 54.616 55.803 -0.250 0.000 0.766 25 Q CB 0.818 29.419 28.738 -0.230 0.000 1.467 25 Q HN 0.415 nan 8.270 nan 0.000 0.415 26 I N 1.443 121.905 120.570 -0.179 0.000 2.365 26 I HA 0.443 4.608 4.170 -0.008 0.000 0.291 26 I C -0.469 175.633 176.117 -0.026 0.000 1.004 26 I CA -0.145 61.128 61.300 -0.045 0.000 1.311 26 I CB 0.764 38.775 38.000 0.017 0.000 1.401 26 I HN 0.627 nan 8.210 nan 0.000 0.491 27 K N 5.543 125.951 120.400 0.012 0.000 2.553 27 K HA 0.284 4.599 4.320 -0.008 0.000 0.250 27 K C -0.643 175.986 176.600 0.049 0.000 0.953 27 K CA -0.745 55.554 56.287 0.020 0.000 0.800 27 K CB 1.694 34.198 32.500 0.007 0.000 1.243 27 K HN 0.496 nan 8.250 nan 0.000 0.435 28 N N 3.208 121.941 118.700 0.054 0.000 2.738 28 N HA -0.198 4.537 4.740 -0.008 0.000 0.249 28 N C -0.820 174.749 175.510 0.098 0.000 1.047 28 N CA 0.745 53.835 53.050 0.067 0.000 0.707 28 N CB -1.040 37.482 38.487 0.058 0.000 0.937 28 N HN 0.896 nan 8.380 nan 0.000 0.545 29 N N -2.890 115.883 118.700 0.121 0.000 2.725 29 N HA -0.225 4.510 4.740 -0.008 0.000 0.249 29 N C -0.017 175.644 175.510 0.251 0.000 1.103 29 N CA 1.529 54.686 53.050 0.178 0.000 0.707 29 N CB -1.129 37.445 38.487 0.145 0.000 1.043 29 N HN 0.821 nan 8.380 nan 0.000 0.553 30 A N -1.158 121.788 122.820 0.210 0.000 2.566 30 A HA 0.719 5.034 4.320 -0.008 0.000 0.292 30 A C -0.379 177.226 177.584 0.035 0.000 1.112 30 A CA -0.528 51.632 52.037 0.206 0.000 0.707 30 A CB 1.796 20.884 19.000 0.147 0.000 1.302 30 A HN -0.022 nan 8.150 nan 0.000 0.409 31 V N 2.411 122.220 119.914 -0.174 0.000 2.364 31 V HA 0.298 4.413 4.120 -0.008 0.000 0.272 31 V C -0.533 175.488 176.094 -0.122 0.000 1.036 31 V CA -0.428 61.717 62.300 -0.258 0.000 0.880 31 V CB 1.196 32.656 31.823 -0.606 0.000 0.991 31 V HN 0.762 nan 8.190 nan 0.000 0.460 32 Q N 4.972 124.741 119.800 -0.050 0.000 2.421 32 Q HA 0.377 4.712 4.340 -0.008 0.000 0.242 32 Q C 0.847 176.844 176.000 -0.004 0.000 1.024 32 Q CA -0.149 55.650 55.803 -0.007 0.000 0.891 32 Q CB 1.550 30.292 28.738 0.006 0.000 1.222 32 Q HN 0.693 nan 8.270 nan 0.000 0.483 33 L N 0.880 122.101 121.223 -0.002 0.000 2.046 33 L HA -0.109 4.226 4.340 -0.008 0.000 0.208 33 L C 1.166 178.035 176.870 -0.002 0.000 1.077 33 L CA 1.214 56.045 54.840 -0.015 0.000 0.747 33 L CB -0.201 41.829 42.059 -0.049 0.000 0.896 33 L HN 0.480 nan 8.230 nan 0.000 0.432 34 T N -2.572 112.013 114.554 0.051 0.000 2.925 34 T HA 0.271 4.616 4.350 -0.008 0.000 0.285 34 T C -0.228 174.503 174.700 0.051 0.000 1.021 34 T CA -0.919 61.215 62.100 0.055 0.000 1.042 34 T CB 2.241 71.198 68.868 0.149 0.000 1.037 34 T HN -0.036 nan 8.240 nan 0.000 0.481 35 K N 1.301 121.714 120.400 0.021 0.000 2.485 35 K HA 0.276 4.591 4.320 -0.008 0.000 0.277 35 K C -0.071 176.530 176.600 0.002 0.000 0.990 35 K CA -0.019 56.268 56.287 -0.000 0.000 0.994 35 K CB 0.080 32.568 32.500 -0.020 0.000 0.906 35 K HN 0.946 nan 8.250 nan 0.000 0.488 36 T N 0.391 114.939 114.554 -0.010 0.000 2.903 36 T HA 0.286 4.631 4.350 -0.008 0.000 0.299 36 T C -0.639 174.044 174.700 -0.028 0.000 1.093 36 T CA -1.113 60.980 62.100 -0.013 0.000 1.002 36 T CB 1.418 70.289 68.868 0.005 0.000 1.127 36 T HN 0.660 nan 8.240 nan 0.000 0.488 37 D N 0.893 121.271 120.400 -0.036 0.000 2.440 37 D HA 0.311 4.946 4.640 -0.008 0.000 0.269 37 D C 1.328 177.614 176.300 -0.023 0.000 1.249 37 D CA -0.605 53.373 54.000 -0.036 0.000 1.055 37 D CB -0.098 40.675 40.800 -0.046 0.000 1.104 37 D HN 0.345 nan 8.370 nan 0.000 0.561 38 S N -0.923 114.764 115.700 -0.022 0.000 2.419 38 S HA -0.132 4.333 4.470 -0.008 0.000 0.235 38 S C 1.162 175.757 174.600 -0.008 0.000 1.019 38 S CA 0.798 58.989 58.200 -0.015 0.000 0.982 38 S CB -0.510 62.681 63.200 -0.015 0.000 0.789 38 S HN 0.446 nan 8.310 nan 0.000 0.490 39 N N 0.385 119.081 118.700 -0.008 0.000 2.336 39 N HA 0.144 4.879 4.740 -0.008 0.000 0.189 39 N C 1.159 176.672 175.510 0.005 0.000 1.113 39 N CA 0.764 53.814 53.050 -0.000 0.000 0.858 39 N CB 0.569 39.056 38.487 0.000 0.000 0.970 39 N HN 0.502 nan 8.380 nan 0.000 0.471 40 G N 1.079 109.881 108.800 0.003 0.000 2.132 40 G HA2 -0.250 3.705 3.960 -0.008 0.000 0.234 40 G HA3 -0.250 3.705 3.960 -0.008 0.000 0.234 40 G C -0.334 174.576 174.900 0.017 0.000 0.989 40 G CA -0.373 44.733 45.100 0.011 0.000 0.676 40 G HN 0.394 nan 8.290 nan 0.000 0.522 41 N N 2.044 120.749 118.700 0.008 0.000 2.479 41 N HA 0.470 5.205 4.740 -0.008 0.000 0.285 41 N C -2.326 173.183 175.510 -0.000 0.000 1.075 41 N CA -1.513 51.547 53.050 0.016 0.000 0.967 41 N CB 1.763 40.255 38.487 0.008 0.000 1.137 41 N HN 0.118 nan 8.380 nan 0.000 0.472 42 P HA -0.013 nan 4.420 nan 0.000 0.269 42 P C -0.527 176.668 177.300 -0.174 0.000 1.209 42 P CA -0.109 63.019 63.100 0.046 0.000 0.776 42 P CB 0.973 32.801 31.700 0.214 0.000 0.876 43 V N -0.746 119.054 119.914 -0.190 0.000 3.113 43 V HA 0.889 5.004 4.120 -0.008 0.000 0.316 43 V C -0.043 175.891 176.094 -0.267 0.000 1.125 43 V CA -1.321 60.758 62.300 -0.368 0.000 1.026 43 V CB 1.182 32.889 31.823 -0.194 0.000 1.080 43 V HN 0.710 nan 8.190 nan 0.000 0.444 44 A N 0.613 123.265 122.820 -0.280 0.000 2.257 44 A HA 0.687 5.002 4.320 -0.008 0.000 0.289 44 A C 0.705 178.276 177.584 -0.021 0.000 1.095 44 A CA 0.174 52.189 52.037 -0.037 0.000 0.836 44 A CB 0.060 19.064 19.000 0.007 0.000 1.111 44 A HN 2.129 nan 8.150 nan 0.000 0.497 45 S N -0.676 115.029 115.700 0.009 0.000 3.341 45 S HA -0.084 4.381 4.470 -0.008 0.000 0.414 45 S C -0.096 174.496 174.600 -0.013 0.000 0.869 45 S CA 1.125 59.322 58.200 -0.006 0.000 1.349 45 S CB -1.468 61.724 63.200 -0.014 0.000 0.938 45 S HN 1.695 nan 8.310 nan 0.000 0.615 46 T N 1.283 115.833 114.554 -0.008 0.000 3.041 46 T HA 0.599 4.944 4.350 -0.008 0.000 0.321 46 T C -0.937 173.743 174.700 -0.034 0.000 1.184 46 T CA -0.443 61.647 62.100 -0.017 0.000 1.050 46 T CB 1.421 70.286 68.868 -0.005 0.000 1.159 46 T HN 0.347 nan 8.240 nan 0.000 0.469 47 V N 2.851 122.737 119.914 -0.046 0.000 2.789 47 V HA 0.981 5.097 4.120 -0.008 0.000 0.311 47 V C 0.474 176.530 176.094 -0.063 0.000 1.073 47 V CA -0.434 61.823 62.300 -0.073 0.000 0.921 47 V CB 2.020 33.797 31.823 -0.076 0.000 1.009 47 V HN 1.233 nan 8.190 nan 0.000 0.426 48 G N 3.175 111.928 108.800 -0.079 0.000 2.742 48 G HA2 0.794 4.749 3.960 -0.008 0.000 0.296 48 G HA3 0.794 4.749 3.960 -0.008 0.000 0.296 48 G C -1.550 173.320 174.900 -0.049 0.000 1.436 48 G CA -0.796 44.278 45.100 -0.043 0.000 0.928 48 G HN 0.606 nan 8.290 nan 0.000 0.520 49 R N -0.106 120.388 120.500 -0.009 0.000 2.739 49 R HA 0.700 5.035 4.340 -0.008 0.000 0.271 49 R C -0.969 175.334 176.300 0.005 0.000 1.010 49 R CA -0.965 55.144 56.100 0.014 0.000 0.897 49 R CB 2.502 32.818 30.300 0.027 0.000 1.236 49 R HN 0.744 nan 8.270 nan 0.000 0.466 50 I N -1.266 119.291 120.570 -0.022 0.000 2.769 50 I HA 0.636 4.801 4.170 -0.008 0.000 0.298 50 I C -1.354 174.687 176.117 -0.128 0.000 1.128 50 I CA -1.163 60.035 61.300 -0.169 0.000 1.031 50 I CB 2.209 40.028 38.000 -0.301 0.000 1.235 50 I HN 0.367 nan 8.210 nan 0.000 0.423 51 L N 4.267 125.400 121.223 -0.151 0.000 2.409 51 L HA 0.517 4.852 4.340 -0.008 0.000 0.262 51 L C -0.920 175.955 176.870 0.009 0.000 0.992 51 L CA -0.653 54.129 54.840 -0.097 0.000 0.817 51 L CB 2.553 44.531 42.059 -0.135 0.000 1.350 51 L HN 0.546 nan 8.230 nan 0.000 0.411 52 F N 0.861 120.802 119.950 -0.016 0.000 2.429 52 F HA 0.118 4.641 4.527 -0.008 0.000 0.348 52 F C 1.539 177.261 175.800 -0.130 0.000 1.109 52 F CA 0.286 58.223 58.000 -0.104 0.000 1.232 52 F CB 1.556 40.390 39.000 -0.276 0.000 1.157 52 F HN 0.653 nan 8.300 nan 0.000 0.564 53 S N 4.181 119.432 115.700 -0.749 0.000 2.368 53 S HA 0.029 4.494 4.470 -0.008 0.000 0.224 53 S C 1.048 175.443 174.600 -0.342 0.000 1.029 53 S CA 0.385 58.295 58.200 -0.482 0.000 0.988 53 S CB -0.822 62.097 63.200 -0.467 0.000 0.838 53 S HN 0.827 nan 8.310 nan 0.000 0.462 54 A N 2.151 124.716 122.820 -0.426 0.000 2.477 54 A HA 0.350 4.665 4.320 -0.008 0.000 0.246 54 A C 0.260 177.926 177.584 0.137 0.000 1.078 54 A CA -0.409 51.605 52.037 -0.038 0.000 0.770 54 A CB -0.007 19.090 19.000 0.162 0.000 1.011 54 A HN 0.626 nan 8.150 nan 0.000 0.494 55 Q N 0.750 120.633 119.800 0.139 0.000 2.340 55 Q HA 0.423 4.758 4.340 -0.008 0.000 0.249 55 Q C -0.692 175.542 176.000 0.390 0.000 0.957 55 Q CA -0.365 55.578 55.803 0.233 0.000 0.882 55 Q CB 1.417 30.282 28.738 0.213 0.000 1.235 55 Q HN 0.526 nan 8.270 nan 0.000 0.439 56 V N 1.734 121.830 119.914 0.303 0.000 2.427 56 V HA 0.099 4.214 4.120 -0.008 0.000 0.286 56 V C -0.292 175.841 176.094 0.065 0.000 1.034 56 V CA -0.528 61.909 62.300 0.229 0.000 0.893 56 V CB 1.170 33.088 31.823 0.158 0.000 0.982 56 V HN 0.740 nan 8.190 nan 0.000 0.452 57 H N 4.084 122.940 119.070 -0.358 0.000 3.008 57 H HA 0.176 4.729 4.556 -0.006 0.000 0.268 57 H C 0.781 175.880 175.328 -0.382 0.000 1.323 57 H CA -0.680 54.812 56.048 -0.926 0.000 1.401 57 H CB 0.991 30.018 29.762 -1.225 0.000 1.556 57 H HN 0.631 nan 8.280 nan 0.000 0.502 58 L N 7.011 128.167 121.223 -0.112 0.000 2.109 58 L HA 0.021 4.356 4.340 -0.008 0.000 0.207 58 L C -0.071 176.897 176.870 0.162 0.000 1.086 58 L CA 0.895 55.789 54.840 0.089 0.000 0.760 58 L CB 0.054 42.236 42.059 0.204 0.000 0.910 58 L HN 0.619 nan 8.230 nan 0.000 0.437 59 W N -1.326 119.833 121.300 -0.236 0.000 3.146 59 W HA 0.489 5.146 4.660 -0.004 0.000 0.319 59 W C -1.259 175.055 176.519 -0.341 0.000 1.258 59 W CA -0.988 56.208 57.345 -0.248 0.000 1.189 59 W CB 0.562 29.972 29.460 -0.084 0.000 1.412 59 W HN -0.086 nan 8.180 nan 0.000 0.567 60 E N 2.245 122.348 120.200 -0.161 0.000 2.244 60 E HA 0.171 4.516 4.350 -0.008 0.000 0.260 60 E C 0.564 177.188 176.600 0.040 0.000 0.884 60 E CA -0.334 55.935 56.400 -0.218 0.000 0.777 60 E CB 2.581 32.098 29.700 -0.304 0.000 1.197 60 E HN 0.538 nan 8.360 nan 0.000 0.416 61 K N 2.026 122.434 120.400 0.013 0.000 2.026 61 K HA -0.155 4.161 4.320 -0.008 0.000 0.208 61 K C 1.849 178.525 176.600 0.126 0.000 1.048 61 K CA 2.015 58.411 56.287 0.182 0.000 0.929 61 K CB -0.008 32.576 32.500 0.141 0.000 0.713 61 K HN 0.519 nan 8.250 nan 0.000 0.439 62 S N 0.158 115.906 115.700 0.079 0.000 2.387 62 S HA -0.178 4.287 4.470 -0.008 0.000 0.230 62 S C 1.933 176.590 174.600 0.094 0.000 1.035 62 S CA 1.816 60.065 58.200 0.081 0.000 1.014 62 S CB -0.480 62.764 63.200 0.073 0.000 0.836 62 S HN 0.444 nan 8.310 nan 0.000 0.466 63 S N -0.439 115.311 115.700 0.083 0.000 2.524 63 S HA 0.365 4.830 4.470 -0.008 0.000 0.215 63 S C 0.870 175.544 174.600 0.124 0.000 0.986 63 S CA 0.562 58.832 58.200 0.115 0.000 0.911 63 S CB -0.031 63.202 63.200 0.054 0.000 0.805 63 S HN 0.993 nan 8.310 nan 0.000 0.501 64 S N 0.641 116.404 115.700 0.106 0.000 3.490 64 S HA -0.182 4.283 4.470 -0.008 0.000 0.301 64 S C 0.064 174.700 174.600 0.061 0.000 1.233 64 S CA 0.320 58.592 58.200 0.120 0.000 0.914 64 S CB -1.564 61.716 63.200 0.134 0.000 1.047 64 S HN 0.795 nan 8.310 nan 0.000 0.602 65 R N 0.151 120.624 120.500 -0.046 0.000 2.457 65 R HA 0.687 5.022 4.340 -0.008 0.000 0.284 65 R C -0.365 175.919 176.300 -0.026 0.000 1.024 65 R CA -0.446 55.558 56.100 -0.161 0.000 1.025 65 R CB 1.533 31.572 30.300 -0.435 0.000 1.063 65 R HN 0.164 nan 8.270 nan 0.000 0.493 66 V N 1.280 121.190 119.914 -0.007 0.000 2.789 66 V HA 0.475 4.590 4.120 -0.008 0.000 0.311 66 V C -0.255 175.892 176.094 0.088 0.000 1.073 66 V CA -1.091 61.272 62.300 0.105 0.000 0.921 66 V CB 1.922 33.831 31.823 0.143 0.000 1.009 66 V HN 0.943 nan 8.190 nan 0.000 0.426 67 A N 3.086 126.006 122.820 0.167 0.000 2.354 67 A HA 0.501 4.816 4.320 -0.008 0.000 0.269 67 A C 0.117 177.870 177.584 0.282 0.000 1.109 67 A CA -0.248 51.896 52.037 0.179 0.000 0.800 67 A CB 0.213 19.333 19.000 0.201 0.000 1.045 67 A HN 0.834 nan 8.150 nan 0.000 0.489 68 N N 1.407 120.189 118.700 0.136 0.000 2.421 68 N HA 0.594 5.329 4.740 -0.008 0.000 0.285 68 N C -1.306 174.264 175.510 0.100 0.000 1.027 68 N CA -0.164 52.905 53.050 0.031 0.000 0.918 68 N CB 0.863 39.306 38.487 -0.074 0.000 1.152 68 N HN 0.520 nan 8.380 nan 0.000 0.485 69 F N 0.648 120.628 119.950 0.051 0.000 2.613 69 F HA 0.526 5.049 4.527 -0.007 0.000 0.314 69 F C -0.994 174.722 175.800 -0.140 0.000 1.075 69 F CA -0.991 56.931 58.000 -0.130 0.000 0.945 69 F CB 1.355 40.284 39.000 -0.117 0.000 1.310 69 F HN 0.401 nan 8.300 nan 0.000 0.467 70 Q N 1.658 121.427 119.800 -0.052 0.000 2.315 70 Q HA 0.579 4.914 4.340 -0.008 0.000 0.273 70 Q C -1.998 173.956 176.000 -0.077 0.000 1.053 70 Q CA -0.639 55.138 55.803 -0.044 0.000 0.817 70 Q CB 2.322 30.994 28.738 -0.109 0.000 1.326 70 Q HN 0.963 nan 8.270 nan 0.000 0.423 71 S N 2.893 118.661 115.700 0.112 0.000 2.647 71 S HA 0.357 4.822 4.470 -0.008 0.000 0.300 71 S C -1.569 173.176 174.600 0.241 0.000 1.129 71 S CA -0.450 57.897 58.200 0.245 0.000 1.029 71 S CB 1.552 64.848 63.200 0.160 0.000 1.007 71 S HN 0.599 nan 8.310 nan 0.000 0.484 72 Q N 4.261 124.250 119.800 0.316 0.000 2.333 72 Q HA 0.634 4.970 4.340 -0.008 0.000 0.267 72 Q C -1.532 174.747 176.000 0.465 0.000 1.012 72 Q CA -0.575 55.341 55.803 0.188 0.000 0.824 72 Q CB 1.232 30.026 28.738 0.093 0.000 1.290 72 Q HN 0.735 nan 8.270 nan 0.000 0.449 73 F N -0.571 119.535 119.950 0.261 0.000 2.713 73 F HA 0.731 5.253 4.527 -0.008 0.000 0.311 73 F C -1.232 174.663 175.800 0.158 0.000 1.141 73 F CA -0.996 57.175 58.000 0.285 0.000 0.939 73 F CB 1.121 40.328 39.000 0.345 0.000 1.325 73 F HN 0.341 nan 8.300 nan 0.000 0.453 74 S N 1.358 117.273 115.700 0.359 0.000 2.541 74 S HA 0.906 5.371 4.470 -0.008 0.000 0.280 74 S C -1.309 173.446 174.600 0.258 0.000 1.112 74 S CA -0.606 57.688 58.200 0.157 0.000 0.925 74 S CB 1.921 65.157 63.200 0.060 0.000 1.067 74 S HN 1.425 nan 8.310 nan 0.000 0.479 75 F N -0.490 119.502 119.950 0.070 0.000 2.664 75 F HA 0.929 5.451 4.527 -0.008 0.000 0.317 75 F C -0.758 175.087 175.800 0.075 0.000 1.108 75 F CA -0.757 57.273 58.000 0.049 0.000 0.957 75 F CB 1.301 40.304 39.000 0.005 0.000 1.365 75 F HN 0.832 nan 8.300 nan 0.000 0.475 76 S N 1.128 116.979 115.700 0.251 0.000 2.564 76 S HA 0.854 5.319 4.470 -0.008 0.000 0.274 76 S C -1.654 173.108 174.600 0.269 0.000 1.124 76 S CA -0.881 57.420 58.200 0.168 0.000 0.869 76 S CB 1.816 65.075 63.200 0.098 0.000 1.105 76 S HN 0.873 nan 8.310 nan 0.000 0.472 77 L N 1.096 122.452 121.223 0.220 0.000 2.365 77 L HA 0.900 5.235 4.340 -0.008 0.000 0.273 77 L C -0.039 176.871 176.870 0.066 0.000 1.000 77 L CA -0.764 54.155 54.840 0.132 0.000 0.819 77 L CB 1.841 44.009 42.059 0.182 0.000 1.284 77 L HN 0.996 nan 8.230 nan 0.000 0.418 78 K N 1.070 121.485 120.400 0.025 0.000 2.464 78 K HA 0.838 5.153 4.320 -0.008 0.000 0.253 78 K C -1.023 175.593 176.600 0.026 0.000 0.933 78 K CA -0.645 55.659 56.287 0.028 0.000 0.801 78 K CB 2.234 34.757 32.500 0.039 0.000 1.271 78 K HN 0.543 nan 8.250 nan 0.000 0.430 79 S N 1.899 117.615 115.700 0.027 0.000 2.543 79 S HA 0.603 5.068 4.470 -0.008 0.000 0.273 79 S C -2.291 172.327 174.600 0.030 0.000 1.152 79 S CA -0.705 57.517 58.200 0.037 0.000 0.910 79 S CB 1.931 65.122 63.200 -0.016 0.000 1.105 79 S HN 0.421 nan 8.310 nan 0.000 0.465 80 P HA 0.061 nan 4.420 nan 0.000 0.218 80 P C 0.454 177.763 177.300 0.014 0.000 1.149 80 P CA 0.744 63.876 63.100 0.054 0.000 0.817 80 P CB 0.102 31.865 31.700 0.105 0.000 0.785 81 L N -1.850 119.354 121.223 -0.033 0.000 2.776 81 L HA 0.094 4.429 4.340 -0.008 0.000 0.165 81 L C 1.462 178.302 176.870 -0.049 0.000 1.145 81 L CA 0.455 55.250 54.840 -0.075 0.000 1.230 81 L CB -0.412 41.527 42.059 -0.201 0.000 2.044 81 L HN -0.230 nan 8.230 nan 0.000 0.484 82 S N -2.209 113.460 115.700 -0.051 0.000 2.617 82 S HA 0.125 4.590 4.470 -0.008 0.000 0.278 82 S C 0.199 174.795 174.600 -0.007 0.000 1.082 82 S CA -0.325 57.861 58.200 -0.023 0.000 1.228 82 S CB 0.249 63.441 63.200 -0.014 0.000 1.130 82 S HN 0.513 nan 8.310 nan 0.000 0.621 83 N N 2.701 121.393 118.700 -0.014 0.000 2.920 83 N HA 0.369 5.104 4.740 -0.008 0.000 0.310 83 N C 0.241 175.777 175.510 0.044 0.000 1.384 83 N CA -0.081 52.998 53.050 0.049 0.000 1.083 83 N CB 0.638 39.173 38.487 0.081 0.000 1.389 83 N HN 0.336 nan 8.380 nan 0.000 0.521 84 G N 0.101 108.907 108.800 0.011 0.000 2.391 84 G HA2 0.440 4.395 3.960 -0.008 0.000 0.234 84 G HA3 0.440 4.395 3.960 -0.008 0.000 0.234 84 G C -0.256 174.699 174.900 0.092 0.000 1.284 84 G CA -0.118 44.976 45.100 -0.010 0.000 0.873 84 G HN 0.397 nan 8.290 nan 0.000 0.549 85 A N 1.377 124.228 122.820 0.052 0.000 2.566 85 A HA 0.702 5.018 4.320 -0.008 0.000 0.292 85 A C 0.274 177.993 177.584 0.225 0.000 1.112 85 A CA -0.567 51.537 52.037 0.111 0.000 0.707 85 A CB 1.495 20.370 19.000 -0.208 0.000 1.302 85 A HN 0.527 nan 8.150 nan 0.000 0.409 86 D N -0.388 120.185 120.400 0.287 0.000 2.422 86 D HA 0.390 5.025 4.640 -0.008 0.000 0.218 86 D C 0.703 177.200 176.300 0.329 0.000 1.047 86 D CA 1.550 55.697 54.000 0.243 0.000 0.885 86 D CB 1.257 42.141 40.800 0.141 0.000 1.035 86 D HN 1.151 nan 8.370 nan 0.000 0.502 87 G N 0.926 109.970 108.800 0.406 0.000 2.353 87 G HA2 0.174 4.129 3.960 -0.008 0.000 0.308 87 G HA3 0.174 4.129 3.960 -0.008 0.000 0.308 87 G C -1.920 173.080 174.900 0.167 0.000 1.418 87 G CA -0.792 44.520 45.100 0.353 0.000 0.966 87 G HN 0.084 nan 8.290 nan 0.000 0.638 88 I N 0.098 120.762 120.570 0.155 0.000 2.646 88 I HA 0.858 5.023 4.170 -0.008 0.000 0.299 88 I C -0.138 176.028 176.117 0.081 0.000 1.036 88 I CA -1.034 60.260 61.300 -0.009 0.000 1.074 88 I CB 1.935 39.804 38.000 -0.219 0.000 1.258 88 I HN 1.451 nan 8.210 nan 0.000 0.430 89 A N 5.777 128.641 122.820 0.074 0.000 2.486 89 A HA 0.593 4.908 4.320 -0.008 0.000 0.300 89 A C -1.638 176.025 177.584 0.131 0.000 1.048 89 A CA -0.431 51.694 52.037 0.147 0.000 0.696 89 A CB 1.204 20.221 19.000 0.028 0.000 1.278 89 A HN 0.632 nan 8.150 nan 0.000 0.405 90 F N 3.372 123.302 119.950 -0.034 0.000 2.404 90 F HA 0.743 5.265 4.527 -0.009 0.000 0.345 90 F C -0.766 174.961 175.800 -0.122 0.000 1.110 90 F CA -1.279 56.437 58.000 -0.474 0.000 1.130 90 F CB 0.612 39.366 39.000 -0.410 0.000 1.129 90 F HN 0.579 nan 8.300 nan 0.000 0.500 91 F N 5.140 124.331 119.950 -1.265 0.000 2.643 91 F HA 0.823 5.346 4.527 -0.007 0.000 0.314 91 F C -1.966 173.287 175.800 -0.912 0.000 1.096 91 F CA -2.068 55.409 58.000 -0.871 0.000 0.953 91 F CB 1.047 39.741 39.000 -0.509 0.000 1.345 91 F HN 0.280 nan 8.300 nan 0.000 0.468 92 I N 1.950 122.211 120.570 -0.515 0.000 2.533 92 I HA 0.835 5.001 4.170 -0.008 0.000 0.290 92 I C -0.517 175.490 176.117 -0.182 0.000 1.056 92 I CA -0.900 60.126 61.300 -0.458 0.000 1.057 92 I CB 1.659 39.461 38.000 -0.330 0.000 1.240 92 I HN 1.082 nan 8.210 nan 0.000 0.423 93 A N 6.437 129.158 122.820 -0.165 0.000 2.581 93 A HA 0.851 5.167 4.320 -0.008 0.000 0.290 93 A C -3.019 174.545 177.584 -0.033 0.000 1.119 93 A CA -1.486 50.529 52.037 -0.037 0.000 0.670 93 A CB 1.354 20.397 19.000 0.072 0.000 1.280 93 A HN 0.382 nan 8.150 nan 0.000 0.425 94 P HA 0.178 nan 4.420 nan 0.000 0.268 94 P C -1.999 175.297 177.300 -0.006 0.000 1.208 94 P CA -0.556 62.552 63.100 0.013 0.000 0.777 94 P CB 0.235 31.944 31.700 0.014 0.000 0.875 95 P HA -0.179 nan 4.420 nan 0.000 0.218 95 P C 0.610 177.890 177.300 -0.033 0.000 1.148 95 P CA 1.516 64.604 63.100 -0.019 0.000 0.822 95 P CB -0.209 31.482 31.700 -0.015 0.000 0.784 96 D N -2.532 117.852 120.400 -0.028 0.000 2.328 96 D HA -0.018 4.617 4.640 -0.008 0.000 0.226 96 D C 0.406 176.691 176.300 -0.026 0.000 1.066 96 D CA 0.147 54.128 54.000 -0.031 0.000 0.861 96 D CB -1.416 39.365 40.800 -0.031 0.000 0.912 96 D HN -0.023 nan 8.370 nan 0.000 0.521 97 T N 0.551 115.094 114.554 -0.018 0.000 2.946 97 T HA 0.257 4.603 4.350 -0.008 0.000 0.312 97 T C 0.166 174.856 174.700 -0.017 0.000 1.066 97 T CA 0.604 62.696 62.100 -0.014 0.000 1.138 97 T CB 0.208 69.093 68.868 0.028 0.000 1.014 97 T HN 0.457 nan 8.240 nan 0.000 0.544 98 T N 2.297 116.826 114.554 -0.041 0.000 2.883 98 T HA 0.562 4.907 4.350 -0.008 0.000 0.296 98 T C 0.018 174.669 174.700 -0.082 0.000 1.117 98 T CA -1.039 61.033 62.100 -0.047 0.000 1.006 98 T CB 0.720 69.564 68.868 -0.041 0.000 1.191 98 T HN 0.570 nan 8.240 nan 0.000 0.508 99 I N 2.622 123.143 120.570 -0.082 0.000 2.664 99 I HA 0.169 4.334 4.170 -0.008 0.000 0.284 99 I C -2.004 174.055 176.117 -0.096 0.000 1.154 99 I CA -1.374 59.860 61.300 -0.110 0.000 1.402 99 I CB -0.009 37.938 38.000 -0.088 0.000 1.395 99 I HN 0.473 nan 8.210 nan 0.000 0.545 100 P HA 0.017 nan 4.420 nan 0.000 0.271 100 P C -0.285 176.980 177.300 -0.060 0.000 1.218 100 P CA -0.264 62.785 63.100 -0.085 0.000 0.780 100 P CB 0.636 32.276 31.700 -0.099 0.000 0.901 101 S N 1.928 117.604 115.700 -0.041 0.000 2.525 101 S HA 0.353 4.818 4.470 -0.008 0.000 0.285 101 S C 1.211 175.799 174.600 -0.021 0.000 1.283 101 S CA 0.729 58.912 58.200 -0.029 0.000 1.072 101 S CB -1.275 61.912 63.200 -0.021 0.000 0.867 101 S HN 0.888 nan 8.310 nan 0.000 0.492 102 G N 3.374 112.164 108.800 -0.018 0.000 2.198 102 G HA2 -0.250 3.705 3.960 -0.008 0.000 0.257 102 G HA3 -0.250 3.705 3.960 -0.008 0.000 0.257 102 G C 0.426 175.324 174.900 -0.003 0.000 1.042 102 G CA 0.496 45.592 45.100 -0.006 0.000 0.791 102 G HN 1.509 nan 8.290 nan 0.000 0.502 103 S N -0.866 114.821 115.700 -0.022 0.000 2.582 103 S HA 0.575 5.040 4.470 -0.008 0.000 0.234 103 S C 1.377 175.963 174.600 -0.023 0.000 0.961 103 S CA 0.575 58.759 58.200 -0.026 0.000 0.953 103 S CB 0.804 63.962 63.200 -0.072 0.000 0.800 103 S HN 1.429 nan 8.310 nan 0.000 0.471 104 G N 0.670 109.464 108.800 -0.011 0.000 2.570 104 G HA2 0.504 4.459 3.960 -0.008 0.000 0.276 104 G HA3 0.504 4.459 3.960 -0.008 0.000 0.276 104 G C 0.909 175.823 174.900 0.023 0.000 1.346 104 G CA -0.097 44.998 45.100 -0.010 0.000 1.034 104 G HN 1.115 nan 8.290 nan 0.000 0.512 105 G N -0.488 108.321 108.800 0.015 0.000 2.611 105 G HA2 -0.031 3.924 3.960 -0.008 0.000 0.301 105 G HA3 -0.031 3.924 3.960 -0.008 0.000 0.301 105 G C 1.535 176.497 174.900 0.103 0.000 1.233 105 G CA 1.069 46.190 45.100 0.035 0.000 0.993 105 G HN 1.835 nan 8.290 nan 0.000 0.553 106 G N -0.256 108.670 108.800 0.210 0.000 2.625 106 G HA2 0.233 4.188 3.960 -0.008 0.000 0.214 106 G HA3 0.233 4.188 3.960 -0.008 0.000 0.214 106 G C 1.579 176.685 174.900 0.343 0.000 1.132 106 G CA 1.079 46.412 45.100 0.389 0.000 0.782 106 G HN 0.664 nan 8.290 nan 0.000 0.538 107 L N -0.108 121.218 121.223 0.173 0.000 2.591 107 L HA 0.303 4.638 4.340 -0.008 0.000 0.228 107 L C 1.088 177.987 176.870 0.049 0.000 1.133 107 L CA -0.166 54.705 54.840 0.051 0.000 0.880 107 L CB -0.120 41.956 42.059 0.028 0.000 1.033 107 L HN 0.132 nan 8.230 nan 0.000 0.450 108 L N 0.361 121.604 121.223 0.033 0.000 4.137 108 L HA -0.325 4.010 4.340 -0.008 0.000 0.421 108 L C 1.204 177.983 176.870 -0.151 0.000 1.162 108 L CA 0.453 55.266 54.840 -0.046 0.000 0.978 108 L CB -2.500 39.545 42.059 -0.023 0.000 1.957 108 L HN 0.579 nan 8.230 nan 0.000 0.978 109 G N -1.018 107.697 108.800 -0.142 0.000 2.153 109 G HA2 -0.323 3.632 3.960 -0.008 0.000 0.252 109 G HA3 -0.323 3.632 3.960 -0.008 0.000 0.252 109 G C 0.612 175.302 174.900 -0.349 0.000 0.994 109 G CA 0.536 45.511 45.100 -0.209 0.000 0.698 109 G HN 0.436 nan 8.290 nan 0.000 0.521 110 L N -2.291 118.703 121.223 -0.382 0.000 2.500 110 L HA 0.484 4.819 4.340 -0.008 0.000 0.219 110 L C 0.797 177.168 176.870 -0.833 0.000 1.057 110 L CA 0.215 54.625 54.840 -0.717 0.000 0.854 110 L CB 0.169 41.697 42.059 -0.885 0.000 1.078 110 L HN 0.148 nan 8.230 nan 0.000 0.480 111 F N -0.321 119.494 119.950 -0.225 0.000 2.598 111 F HA 0.680 5.203 4.527 -0.007 0.000 0.327 111 F C 0.365 176.074 175.800 -0.151 0.000 1.057 111 F CA -1.176 56.709 58.000 -0.191 0.000 0.957 111 F CB 1.110 39.973 39.000 -0.229 0.000 1.278 111 F HN -0.299 nan 8.300 nan 0.000 0.484 112 A N 1.751 124.619 122.820 0.080 0.000 2.310 112 A HA 0.564 4.879 4.320 -0.008 0.000 0.299 112 A C -2.034 175.562 177.584 0.019 0.000 1.147 112 A CA -1.495 50.555 52.037 0.022 0.000 0.818 112 A CB 0.528 19.532 19.000 0.006 0.000 1.096 112 A HN 0.587 nan 8.150 nan 0.000 0.495 113 P HA -0.180 nan 4.420 nan 0.000 0.216 113 P C 1.647 178.950 177.300 0.005 0.000 1.157 113 P CA 2.221 65.329 63.100 0.014 0.000 0.880 113 P CB 0.170 31.889 31.700 0.030 0.000 0.791 114 G N -1.615 107.189 108.800 0.007 0.000 2.471 114 G HA2 -0.166 3.789 3.960 -0.008 0.000 0.219 114 G HA3 -0.166 3.789 3.960 -0.008 0.000 0.219 114 G C 1.044 175.941 174.900 -0.005 0.000 1.125 114 G CA 1.545 46.647 45.100 0.005 0.000 0.775 114 G HN 0.421 nan 8.290 nan 0.000 0.548 115 T N -3.486 111.063 114.554 -0.008 0.000 3.170 115 T HA 0.588 4.933 4.350 -0.008 0.000 0.288 115 T C 2.067 176.740 174.700 -0.045 0.000 0.992 115 T CA 0.873 62.965 62.100 -0.013 0.000 0.909 115 T CB 0.751 69.626 68.868 0.012 0.000 1.133 115 T HN 0.208 nan 8.240 nan 0.000 0.530 116 A N 2.219 124.976 122.820 -0.104 0.000 1.997 116 A HA -0.157 4.158 4.320 -0.008 0.000 0.221 116 A C 2.087 179.376 177.584 -0.492 0.000 1.172 116 A CA 1.440 53.288 52.037 -0.315 0.000 0.645 116 A CB -0.519 18.232 19.000 -0.416 0.000 0.813 116 A HN 0.646 nan 8.150 nan 0.000 0.454 117 Q N -1.018 118.610 119.800 -0.287 0.000 2.172 117 Q HA 0.112 4.447 4.340 -0.008 0.000 0.217 117 Q C -0.258 175.661 176.000 -0.136 0.000 0.832 117 Q CA -0.360 55.296 55.803 -0.244 0.000 1.010 117 Q CB 0.258 28.904 28.738 -0.153 0.000 1.133 117 Q HN 0.507 nan 8.270 nan 0.000 0.489 118 N N 1.545 120.186 118.700 -0.099 0.000 2.558 118 N HA 0.003 4.738 4.740 -0.008 0.000 0.233 118 N C 0.869 176.363 175.510 -0.026 0.000 1.038 118 N CA 0.219 53.242 53.050 -0.044 0.000 0.934 118 N CB 1.154 39.628 38.487 -0.021 0.000 1.175 118 N HN 0.154 nan 8.380 nan 0.000 0.512 119 T N -0.597 113.941 114.554 -0.027 0.000 2.849 119 T HA -0.181 4.164 4.350 -0.008 0.000 0.270 119 T C 1.621 176.330 174.700 0.016 0.000 1.066 119 T CA 1.609 63.706 62.100 -0.004 0.000 1.130 119 T CB -0.247 68.617 68.868 -0.007 0.000 0.864 119 T HN 0.408 nan 8.240 nan 0.000 0.481 120 S N 0.716 116.423 115.700 0.012 0.000 2.603 120 S HA 0.526 4.991 4.470 -0.008 0.000 0.220 120 S C 1.848 176.461 174.600 0.021 0.000 0.967 120 S CA 0.043 58.254 58.200 0.018 0.000 0.920 120 S CB -0.175 63.033 63.200 0.014 0.000 0.773 120 S HN 0.703 nan 8.310 nan 0.000 0.529 121 A N 1.105 123.939 122.820 0.023 0.000 2.390 121 A HA 0.400 4.715 4.320 -0.008 0.000 0.232 121 A C 0.495 178.101 177.584 0.036 0.000 1.233 121 A CA -0.482 51.569 52.037 0.025 0.000 0.907 121 A CB 0.127 19.139 19.000 0.019 0.000 0.967 121 A HN 0.447 nan 8.150 nan 0.000 0.512 122 N N -0.112 118.619 118.700 0.051 0.000 2.381 122 N HA 0.465 5.200 4.740 -0.008 0.000 0.294 122 N C -1.162 174.374 175.510 0.043 0.000 1.216 122 N CA -0.328 52.758 53.050 0.060 0.000 0.803 122 N CB 1.249 39.830 38.487 0.156 0.000 1.372 122 N HN 0.203 nan 8.380 nan 0.000 0.500 123 Q N 1.039 120.849 119.800 0.016 0.000 3.021 123 Q HA 0.468 4.803 4.340 -0.008 0.000 0.234 123 Q C -1.674 174.320 176.000 -0.010 0.000 0.930 123 Q CA -0.341 55.472 55.803 0.018 0.000 0.714 123 Q CB 1.937 30.690 28.738 0.026 0.000 1.325 123 Q HN 0.325 nan 8.270 nan 0.000 0.473 124 V N 2.710 122.621 119.914 -0.004 0.000 3.036 124 V HA 0.549 4.664 4.120 -0.008 0.000 0.288 124 V C -1.971 174.125 176.094 0.005 0.000 1.407 124 V CA -0.464 61.816 62.300 -0.034 0.000 0.983 124 V CB 2.117 33.837 31.823 -0.172 0.000 1.128 124 V HN 0.603 nan 8.190 nan 0.000 0.439 125 I N 5.674 126.241 120.570 -0.004 0.000 2.436 125 I HA 0.890 5.055 4.170 -0.008 0.000 0.289 125 I C 0.032 176.155 176.117 0.011 0.000 1.010 125 I CA -0.460 60.852 61.300 0.020 0.000 1.098 125 I CB 1.864 39.879 38.000 0.026 0.000 1.266 125 I HN 0.904 nan 8.210 nan 0.000 0.434 126 A N 5.540 128.387 122.820 0.045 0.000 2.539 126 A HA 0.827 5.143 4.320 -0.008 0.000 0.296 126 A C -1.406 176.237 177.584 0.099 0.000 1.073 126 A CA -0.522 51.545 52.037 0.050 0.000 0.700 126 A CB 2.055 21.063 19.000 0.013 0.000 1.296 126 A HN 0.354 nan 8.150 nan 0.000 0.405 127 V N 2.491 122.508 119.914 0.171 0.000 2.350 127 V HA 0.394 4.509 4.120 -0.008 0.000 0.285 127 V C -0.063 176.046 176.094 0.025 0.000 1.014 127 V CA -0.331 62.045 62.300 0.126 0.000 0.831 127 V CB 0.948 32.969 31.823 0.329 0.000 1.000 127 V HN 0.995 nan 8.190 nan 0.000 0.433 128 E N 4.198 124.301 120.200 -0.161 0.000 2.214 128 E HA 0.651 4.996 4.350 -0.008 0.000 0.274 128 E C -1.574 174.693 176.600 -0.555 0.000 0.977 128 E CA -0.728 55.577 56.400 -0.158 0.000 0.827 128 E CB 1.753 31.434 29.700 -0.032 0.000 1.130 128 E HN 0.399 nan 8.360 nan 0.000 0.394 129 F N 1.629 121.510 119.950 -0.115 0.000 2.443 129 F HA 0.227 4.749 4.527 -0.009 0.000 0.369 129 F C -0.339 175.464 175.800 0.005 0.000 1.090 129 F CA -0.936 56.894 58.000 -0.284 0.000 1.129 129 F CB 1.231 39.991 39.000 -0.400 0.000 1.367 129 F HN 0.435 nan 8.300 nan 0.000 0.465 130 D N 1.693 122.115 120.400 0.036 0.000 2.313 130 D HA 0.156 4.792 4.640 -0.008 0.000 0.239 130 D C 0.992 177.446 176.300 0.258 0.000 1.142 130 D CA 0.109 54.150 54.000 0.067 0.000 0.847 130 D CB 1.508 42.120 40.800 -0.314 0.000 1.082 130 D HN 0.572 nan 8.370 nan 0.000 0.480 131 T N 0.747 115.546 114.554 0.408 0.000 3.054 131 T HA 0.198 4.543 4.350 -0.008 0.000 0.255 131 T C 0.349 175.323 174.700 0.457 0.000 1.035 131 T CA -0.373 61.978 62.100 0.419 0.000 0.941 131 T CB -0.063 69.022 68.868 0.362 0.000 1.026 131 T HN 0.195 nan 8.240 nan 0.000 0.533 132 F N 2.999 123.109 119.950 0.267 0.000 2.518 132 F HA 0.528 5.050 4.527 -0.008 0.000 0.323 132 F C -0.738 175.163 175.800 0.168 0.000 1.129 132 F CA -1.937 56.128 58.000 0.109 0.000 0.920 132 F CB 1.606 40.632 39.000 0.044 0.000 1.160 132 F HN 0.189 nan 8.300 nan 0.000 0.440 133 Y N 3.283 123.310 120.300 -0.455 0.000 2.738 133 Y HA 0.655 5.200 4.550 -0.008 0.000 0.249 133 Y C 0.210 175.836 175.900 -0.457 0.000 1.157 133 Y CA -0.989 56.931 58.100 -0.299 0.000 1.189 133 Y CB -0.995 37.388 38.460 -0.129 0.000 1.262 133 Y HN 0.564 nan 8.280 nan 0.000 0.554 134 A N 2.033 124.223 122.820 -1.051 0.000 2.553 134 A HA 0.018 4.333 4.320 -0.008 0.000 0.258 134 A C 1.120 178.508 177.584 -0.327 0.000 1.069 134 A CA 0.002 51.651 52.037 -0.647 0.000 0.767 134 A CB 0.369 19.033 19.000 -0.561 0.000 0.997 134 A HN 0.532 nan 8.150 nan 0.000 0.512 135 Q N 1.689 121.348 119.800 -0.235 0.000 2.508 135 Q HA -0.156 4.179 4.340 -0.008 0.000 0.214 135 Q C 1.109 177.004 176.000 -0.174 0.000 0.979 135 Q CA 1.538 57.223 55.803 -0.197 0.000 0.911 135 Q CB -0.069 28.590 28.738 -0.132 0.000 0.969 135 Q HN 1.004 nan 8.270 nan 0.000 0.504 136 D N -0.893 119.424 120.400 -0.139 0.000 2.213 136 D HA -0.071 4.565 4.640 -0.008 0.000 0.205 136 D C 1.578 177.818 176.300 -0.100 0.000 0.961 136 D CA 1.295 55.238 54.000 -0.094 0.000 0.853 136 D CB -0.019 40.750 40.800 -0.052 0.000 0.967 136 D HN 0.194 nan 8.370 nan 0.000 0.496 137 S N -0.589 115.045 115.700 -0.109 0.000 2.527 137 S HA 0.097 4.562 4.470 -0.008 0.000 0.227 137 S C 0.941 175.326 174.600 -0.359 0.000 1.059 137 S CA -0.454 57.684 58.200 -0.103 0.000 0.919 137 S CB -0.264 62.963 63.200 0.044 0.000 0.805 137 S HN 0.103 nan 8.310 nan 0.000 0.500 138 N N 2.728 121.121 118.700 -0.513 0.000 3.040 138 N HA 0.144 4.879 4.740 -0.008 0.000 0.305 138 N C 0.554 175.372 175.510 -1.154 0.000 1.611 138 N CA 0.502 52.843 53.050 -1.183 0.000 1.049 138 N CB 1.008 39.153 38.487 -0.570 0.000 1.342 138 N HN 0.586 nan 8.380 nan 0.000 0.497 139 T N -2.131 111.876 114.554 -0.912 0.000 2.897 139 T HA -0.153 4.192 4.350 -0.008 0.000 0.271 139 T C 1.531 176.042 174.700 -0.316 0.000 1.084 139 T CA 0.770 62.605 62.100 -0.441 0.000 1.123 139 T CB -0.423 68.324 68.868 -0.203 0.000 0.865 139 T HN 0.638 nan 8.240 nan 0.000 0.496 140 W N 1.183 122.460 121.300 -0.039 0.000 2.905 140 W HA 0.447 5.102 4.660 -0.007 0.000 0.251 140 W C -0.408 176.057 176.519 -0.090 0.000 1.305 140 W CA -0.899 56.405 57.345 -0.067 0.000 1.465 140 W CB -0.340 29.072 29.460 -0.080 0.000 1.122 140 W HN -0.061 nan 8.180 nan 0.000 0.659 141 D N 2.964 123.225 120.400 -0.233 0.000 2.283 141 D HA 0.180 4.815 4.640 -0.008 0.000 0.248 141 D C -1.884 174.244 176.300 -0.287 0.000 1.072 141 D CA -1.796 52.117 54.000 -0.145 0.000 0.929 141 D CB 0.892 41.672 40.800 -0.034 0.000 1.182 141 D HN -0.125 nan 8.370 nan 0.000 0.433 142 P HA 0.071 nan 4.420 nan 0.000 0.274 142 P C -0.152 176.728 177.300 -0.701 0.000 1.237 142 P CA -0.423 62.281 63.100 -0.660 0.000 0.793 142 P CB 0.696 31.807 31.700 -0.982 0.000 0.977 143 N N 1.196 119.553 118.700 -0.571 0.000 3.210 143 N HA 0.091 4.826 4.740 -0.008 0.000 0.314 143 N C -1.099 174.128 175.510 -0.471 0.000 1.291 143 N CA -0.109 52.777 53.050 -0.274 0.000 1.202 143 N CB -1.233 37.232 38.487 -0.036 0.000 1.475 143 N HN 0.310 nan 8.380 nan 0.000 0.554 144 Y N -3.351 116.494 120.300 -0.759 0.000 2.717 144 Y HA 0.417 4.962 4.550 -0.008 0.000 0.345 144 Y C -3.144 172.400 175.900 -0.594 0.000 1.187 144 Y CA -2.455 55.012 58.100 -1.054 0.000 1.128 144 Y CB -0.090 38.138 38.460 -0.387 0.000 1.360 144 Y HN -0.095 nan 8.280 nan 0.000 0.467 145 P HA 0.126 nan 4.420 nan 0.000 0.267 145 P C -0.812 176.775 177.300 0.478 0.000 1.200 145 P CA 1.086 64.312 63.100 0.209 0.000 0.772 145 P CB 0.635 32.413 31.700 0.129 0.000 0.855 146 H N 0.330 119.664 119.070 0.441 0.000 3.003 146 H HA 0.490 5.041 4.556 -0.008 0.000 0.327 146 H C -1.295 174.155 175.328 0.203 0.000 1.353 146 H CA -1.011 55.261 56.048 0.375 0.000 1.142 146 H CB 0.428 30.335 29.762 0.242 0.000 1.864 146 H HN 0.212 nan 8.280 nan 0.000 0.529 147 I N 0.944 121.557 120.570 0.071 0.000 2.412 147 I HA 0.578 4.743 4.170 -0.008 0.000 0.296 147 I C 0.459 176.529 176.117 -0.078 0.000 0.987 147 I CA -0.426 60.680 61.300 -0.322 0.000 1.180 147 I CB 1.925 39.647 38.000 -0.464 0.000 1.340 147 I HN 0.783 nan 8.210 nan 0.000 0.455 148 G N 6.056 114.774 108.800 -0.137 0.000 2.619 148 G HA2 0.738 4.693 3.960 -0.008 0.000 0.296 148 G HA3 0.738 4.693 3.960 -0.008 0.000 0.296 148 G C -1.203 173.657 174.900 -0.066 0.000 1.334 148 G CA -0.540 44.555 45.100 -0.008 0.000 0.934 148 G HN 0.443 nan 8.290 nan 0.000 0.476 149 I N 1.484 122.024 120.570 -0.050 0.000 2.330 149 I HA 0.257 4.422 4.170 -0.008 0.000 0.289 149 I C -1.043 175.014 176.117 -0.099 0.000 1.001 149 I CA -0.734 60.532 61.300 -0.056 0.000 1.193 149 I CB 1.808 39.771 38.000 -0.062 0.000 1.345 149 I HN 0.210 nan 8.210 nan 0.000 0.461 150 D N 6.628 127.005 120.400 -0.039 0.000 2.303 150 D HA 0.370 5.005 4.640 -0.008 0.000 0.236 150 D C -0.539 175.760 176.300 -0.002 0.000 1.068 150 D CA -0.152 53.833 54.000 -0.025 0.000 0.830 150 D CB 2.529 43.371 40.800 0.070 0.000 1.109 150 D HN 0.040 nan 8.370 nan 0.000 0.496 151 V N 3.946 123.834 119.914 -0.044 0.000 2.305 151 V HA 0.202 4.318 4.120 -0.008 0.000 0.275 151 V C 0.192 176.302 176.094 0.026 0.000 1.020 151 V CA -0.854 61.444 62.300 -0.005 0.000 0.811 151 V CB 0.609 32.410 31.823 -0.037 0.000 1.031 151 V HN 0.540 nan 8.190 nan 0.000 0.439 152 N N 1.587 120.353 118.700 0.109 0.000 2.753 152 N HA -0.181 4.554 4.740 -0.008 0.000 0.251 152 N C 0.049 175.620 175.510 0.101 0.000 1.097 152 N CA 1.616 54.758 53.050 0.153 0.000 0.786 152 N CB -0.729 37.800 38.487 0.070 0.000 1.137 152 N HN 0.808 nan 8.380 nan 0.000 0.566 153 S N -1.017 114.643 115.700 -0.066 0.000 2.543 153 S HA 0.492 4.957 4.470 -0.008 0.000 0.274 153 S C 0.407 174.448 174.600 -0.933 0.000 1.149 153 S CA -0.698 57.168 58.200 -0.556 0.000 0.866 153 S CB 1.081 64.093 63.200 -0.315 0.000 1.111 153 S HN 0.024 nan 8.310 nan 0.000 0.457 154 I N 2.924 122.624 120.570 -1.450 0.000 3.001 154 I HA 0.240 4.405 4.170 -0.008 0.000 0.268 154 I C 1.091 176.804 176.117 -0.672 0.000 1.267 154 I CA 0.802 61.396 61.300 -1.177 0.000 1.472 154 I CB -0.288 36.829 38.000 -1.471 0.000 1.089 154 I HN 0.623 nan 8.210 nan 0.000 0.468 155 R N 0.759 120.972 120.500 -0.479 0.000 2.248 155 R HA 0.281 4.617 4.340 -0.008 0.000 0.337 155 R C -0.071 176.148 176.300 -0.135 0.000 1.106 155 R CA -0.100 55.899 56.100 -0.168 0.000 0.959 155 R CB 0.210 30.467 30.300 -0.072 0.000 1.075 155 R HN 0.188 nan 8.270 nan 0.000 0.480 156 S N 2.690 118.344 115.700 -0.077 0.000 2.561 156 S HA -0.076 4.390 4.470 -0.008 0.000 0.294 156 S C 1.560 176.091 174.600 -0.115 0.000 1.294 156 S CA -0.097 58.052 58.200 -0.085 0.000 1.055 156 S CB 1.129 64.316 63.200 -0.022 0.000 0.819 156 S HN 0.623 nan 8.310 nan 0.000 0.503 157 V N -0.949 118.842 119.914 -0.205 0.000 3.129 157 V HA 0.306 4.421 4.120 -0.008 0.000 0.259 157 V C 0.419 176.415 176.094 -0.163 0.000 1.116 157 V CA 1.033 63.182 62.300 -0.250 0.000 1.127 157 V CB -0.720 30.745 31.823 -0.597 0.000 0.742 157 V HN 0.664 nan 8.190 nan 0.000 0.474 158 K N 0.853 121.172 120.400 -0.135 0.000 2.557 158 K HA 0.613 4.929 4.320 -0.008 0.000 0.257 158 K C -0.690 175.919 176.600 0.015 0.000 0.933 158 K CA 0.447 56.727 56.287 -0.011 0.000 0.820 158 K CB 2.096 34.633 32.500 0.062 0.000 1.330 158 K HN 0.505 nan 8.250 nan 0.000 0.432 159 T N -0.685 113.905 114.554 0.059 0.000 2.841 159 T HA 0.796 5.141 4.350 -0.008 0.000 0.296 159 T C -0.889 173.904 174.700 0.155 0.000 1.166 159 T CA -0.456 61.706 62.100 0.104 0.000 1.007 159 T CB 1.227 70.145 68.868 0.082 0.000 1.253 159 T HN 0.883 nan 8.240 nan 0.000 0.511 160 V N -1.453 118.588 119.914 0.213 0.000 2.888 160 V HA 0.696 4.811 4.120 -0.008 0.000 0.309 160 V C -0.269 176.025 176.094 0.334 0.000 1.114 160 V CA -1.328 61.114 62.300 0.236 0.000 0.940 160 V CB 1.647 33.596 31.823 0.209 0.000 1.021 160 V HN 1.276 nan 8.190 nan 0.000 0.426 161 K N 2.349 122.912 120.400 0.272 0.000 2.436 161 K HA 0.236 4.551 4.320 -0.008 0.000 0.275 161 K C -1.108 175.722 176.600 0.383 0.000 0.999 161 K CA -0.051 56.384 56.287 0.246 0.000 0.980 161 K CB 0.635 33.047 32.500 -0.146 0.000 0.919 161 K HN 0.868 nan 8.250 nan 0.000 0.484 162 W N 3.169 124.541 121.300 0.119 0.000 2.962 162 W HA 0.327 4.982 4.660 -0.007 0.000 0.341 162 W C -1.696 174.846 176.519 0.037 0.000 1.155 162 W CA -0.803 56.496 57.345 -0.077 0.000 1.165 162 W CB 1.315 30.672 29.460 -0.172 0.000 1.435 162 W HN 0.589 nan 8.180 nan 0.000 0.546 163 D N 2.921 122.991 120.400 -0.550 0.000 2.308 163 D HA 0.286 4.921 4.640 -0.008 0.000 0.242 163 D C -0.654 175.080 176.300 -0.944 0.000 1.059 163 D CA -0.681 53.039 54.000 -0.468 0.000 0.830 163 D CB 1.417 42.184 40.800 -0.054 0.000 1.161 163 D HN 0.225 nan 8.370 nan 0.000 0.494 164 R N 2.731 122.770 120.500 -0.770 0.000 2.298 164 R HA 0.365 4.700 4.340 -0.008 0.000 0.310 164 R C -0.596 175.520 176.300 -0.306 0.000 1.068 164 R CA -0.443 55.264 56.100 -0.655 0.000 0.957 164 R CB 0.473 30.543 30.300 -0.384 0.000 1.003 164 R HN 0.437 nan 8.270 nan 0.000 0.454 165 R N 3.458 123.834 120.500 -0.206 0.000 2.371 165 R HA 0.097 4.433 4.340 -0.008 0.000 0.312 165 R C -1.148 175.104 176.300 -0.080 0.000 0.980 165 R CA -0.820 55.156 56.100 -0.207 0.000 0.867 165 R CB 1.355 31.383 30.300 -0.453 0.000 1.163 165 R HN 0.666 nan 8.270 nan 0.000 0.492 166 D N 1.254 121.618 120.400 -0.060 0.000 2.487 166 D HA 0.063 4.698 4.640 -0.008 0.000 0.243 166 D C 1.271 177.568 176.300 -0.006 0.000 1.154 166 D CA 2.071 56.062 54.000 -0.016 0.000 0.876 166 D CB 0.561 41.350 40.800 -0.018 0.000 1.161 166 D HN 0.745 nan 8.370 nan 0.000 0.478 167 G N 2.890 111.705 108.800 0.026 0.000 2.189 167 G HA2 -0.321 3.635 3.960 -0.008 0.000 0.267 167 G HA3 -0.321 3.635 3.960 -0.008 0.000 0.267 167 G C 0.188 175.107 174.900 0.033 0.000 0.975 167 G CA 0.307 45.426 45.100 0.031 0.000 0.644 167 G HN 0.592 nan 8.290 nan 0.000 0.537 168 Q N 0.514 120.335 119.800 0.035 0.000 2.271 168 Q HA 0.564 4.899 4.340 -0.008 0.000 0.258 168 Q C -0.196 175.880 176.000 0.126 0.000 0.936 168 Q CA -0.380 55.456 55.803 0.055 0.000 0.909 168 Q CB 1.585 30.303 28.738 -0.033 0.000 1.253 168 Q HN 0.229 nan 8.270 nan 0.000 0.440 169 S N 2.067 117.823 115.700 0.094 0.000 2.531 169 S HA 0.210 4.675 4.470 -0.008 0.000 0.279 169 S C -0.518 174.069 174.600 -0.022 0.000 1.305 169 S CA -0.455 57.751 58.200 0.010 0.000 1.058 169 S CB 0.298 63.508 63.200 0.015 0.000 0.899 169 S HN 0.354 nan 8.310 nan 0.000 0.493 170 L N 4.696 125.708 121.223 -0.352 0.000 2.296 170 L HA 0.450 4.785 4.340 -0.008 0.000 0.286 170 L C -0.633 175.971 176.870 -0.444 0.000 1.023 170 L CA -0.287 54.233 54.840 -0.534 0.000 0.812 170 L CB 0.892 42.411 42.059 -0.899 0.000 1.223 170 L HN 0.477 nan 8.230 nan 0.000 0.421 171 N N 4.548 123.079 118.700 -0.281 0.000 2.426 171 N HA 0.453 5.188 4.740 -0.008 0.000 0.275 171 N C -1.158 174.189 175.510 -0.271 0.000 1.019 171 N CA -0.278 52.646 53.050 -0.211 0.000 0.941 171 N CB 2.151 40.575 38.487 -0.105 0.000 1.123 171 N HN 0.336 nan 8.380 nan 0.000 0.486 172 V N 2.364 122.026 119.914 -0.420 0.000 2.680 172 V HA 0.459 4.574 4.120 -0.008 0.000 0.309 172 V C -0.480 175.334 176.094 -0.468 0.000 1.052 172 V CA -0.895 61.096 62.300 -0.516 0.000 0.908 172 V CB 2.143 33.401 31.823 -0.942 0.000 1.001 172 V HN 0.430 nan 8.190 nan 0.000 0.431 173 L N 5.413 126.500 121.223 -0.227 0.000 2.372 173 L HA 0.755 5.091 4.340 -0.008 0.000 0.274 173 L C -0.863 175.990 176.870 -0.027 0.000 0.988 173 L CA -0.089 54.683 54.840 -0.114 0.000 0.833 173 L CB 1.800 43.823 42.059 -0.060 0.000 1.236 173 L HN 0.452 nan 8.230 nan 0.000 0.410 174 V N 4.048 123.979 119.914 0.030 0.000 2.448 174 V HA 0.714 4.829 4.120 -0.008 0.000 0.295 174 V C -0.116 176.046 176.094 0.114 0.000 1.025 174 V CA -0.307 62.073 62.300 0.133 0.000 0.859 174 V CB 1.857 33.827 31.823 0.244 0.000 0.988 174 V HN 0.853 nan 8.190 nan 0.000 0.431 175 T N 5.132 119.718 114.554 0.052 0.000 2.886 175 T HA 0.587 4.932 4.350 -0.008 0.000 0.292 175 T C -1.250 173.347 174.700 -0.170 0.000 1.012 175 T CA -0.309 61.741 62.100 -0.083 0.000 0.982 175 T CB 1.612 70.427 68.868 -0.089 0.000 1.018 175 T HN 0.431 nan 8.240 nan 0.000 0.451 176 F N 3.769 123.313 119.950 -0.677 0.000 2.460 176 F HA 0.533 5.054 4.527 -0.009 0.000 0.341 176 F C -0.492 175.048 175.800 -0.433 0.000 1.130 176 F CA -1.143 56.458 58.000 -0.665 0.000 0.962 176 F CB 1.098 39.356 39.000 -1.237 0.000 1.171 176 F HN 0.396 nan 8.300 nan 0.000 0.436 177 N N 8.391 126.540 118.700 -0.918 0.000 2.457 177 N HA 0.305 5.040 4.740 -0.008 0.000 0.250 177 N C -2.044 172.868 175.510 -0.996 0.000 0.982 177 N CA -2.284 50.343 53.050 -0.706 0.000 0.941 177 N CB 2.029 40.269 38.487 -0.411 0.000 1.120 177 N HN 0.354 nan 8.380 nan 0.000 0.505 178 P HA -0.092 nan 4.420 nan 0.000 0.223 178 P C 1.158 178.292 177.300 -0.276 0.000 1.151 178 P CA 0.693 63.507 63.100 -0.476 0.000 0.787 178 P CB 0.576 32.192 31.700 -0.140 0.000 0.788 179 S N 0.018 115.570 115.700 -0.245 0.000 2.371 179 S HA -0.076 4.389 4.470 -0.008 0.000 0.224 179 S C 1.882 176.390 174.600 -0.155 0.000 1.029 179 S CA 2.137 60.245 58.200 -0.154 0.000 0.978 179 S CB -0.905 62.220 63.200 -0.125 0.000 0.833 179 S HN 0.370 nan 8.310 nan 0.000 0.466 180 T N -2.203 112.225 114.554 -0.209 0.000 3.022 180 T HA 0.359 4.704 4.350 -0.008 0.000 0.250 180 T C 0.729 175.320 174.700 -0.182 0.000 1.060 180 T CA -0.002 61.996 62.100 -0.170 0.000 1.013 180 T CB -0.191 68.583 68.868 -0.157 0.000 0.982 180 T HN 0.475 nan 8.240 nan 0.000 0.508 181 R N 0.249 120.572 120.500 -0.295 0.000 3.951 181 R HA -0.116 4.219 4.340 -0.008 0.000 0.352 181 R C -1.151 175.102 176.300 -0.078 0.000 1.178 181 R CA 0.538 56.518 56.100 -0.200 0.000 0.949 181 R CB -2.447 27.849 30.300 -0.006 0.000 1.452 181 R HN 0.414 nan 8.270 nan 0.000 0.540 182 N N 0.995 119.575 118.700 -0.201 0.000 2.444 182 N HA 0.259 4.995 4.740 -0.008 0.000 0.271 182 N C -0.732 174.790 175.510 0.020 0.000 1.069 182 N CA -0.303 52.708 53.050 -0.066 0.000 0.965 182 N CB 0.955 39.386 38.487 -0.093 0.000 1.092 182 N HN 0.101 nan 8.380 nan 0.000 0.476 183 L N 3.151 124.500 121.223 0.210 0.000 2.262 183 L HA 0.421 4.756 4.340 -0.008 0.000 0.288 183 L C -0.940 176.031 176.870 0.169 0.000 1.035 183 L CA -0.299 54.709 54.840 0.280 0.000 0.820 183 L CB 0.306 42.583 42.059 0.363 0.000 1.204 183 L HN 0.454 nan 8.230 nan 0.000 0.424 184 D N 4.445 124.905 120.400 0.100 0.000 2.192 184 D HA 0.490 5.125 4.640 -0.008 0.000 0.246 184 D C -0.849 175.508 176.300 0.094 0.000 1.042 184 D CA -0.146 53.901 54.000 0.079 0.000 0.847 184 D CB 2.611 43.426 40.800 0.025 0.000 1.186 184 D HN 0.254 nan 8.370 nan 0.000 0.461 185 V N 1.787 121.759 119.914 0.097 0.000 2.588 185 V HA 0.422 4.537 4.120 -0.008 0.000 0.304 185 V C -0.148 175.997 176.094 0.084 0.000 1.042 185 V CA -0.780 61.582 62.300 0.103 0.000 0.877 185 V CB 2.195 34.086 31.823 0.113 0.000 0.996 185 V HN 0.286 nan 8.190 nan 0.000 0.425 186 V N 3.608 123.561 119.914 0.066 0.000 2.525 186 V HA 0.864 4.979 4.120 -0.008 0.000 0.299 186 V C 0.023 176.147 176.094 0.049 0.000 1.034 186 V CA -0.394 61.942 62.300 0.060 0.000 0.863 186 V CB 1.770 33.608 31.823 0.025 0.000 0.999 186 V HN 1.034 nan 8.190 nan 0.000 0.423 187 A N 3.558 126.442 122.820 0.107 0.000 2.365 187 A HA 1.010 5.325 4.320 -0.008 0.000 0.318 187 A C -0.141 177.510 177.584 0.111 0.000 1.091 187 A CA -0.404 51.676 52.037 0.072 0.000 0.763 187 A CB 1.912 20.983 19.000 0.119 0.000 1.248 187 A HN 1.010 nan 8.150 nan 0.000 0.442 188 T N -0.916 113.626 114.554 -0.020 0.000 2.933 188 T HA 0.665 5.010 4.350 -0.008 0.000 0.305 188 T C -0.847 173.811 174.700 -0.070 0.000 1.092 188 T CA -0.443 61.661 62.100 0.007 0.000 1.008 188 T CB 0.653 69.530 68.868 0.015 0.000 1.102 188 T HN 0.443 nan 8.240 nan 0.000 0.469 189 Y N 1.006 121.395 120.300 0.149 0.000 2.392 189 Y HA 0.379 4.924 4.550 -0.008 0.000 0.323 189 Y C 2.427 178.356 175.900 0.048 0.000 1.291 189 Y CA -0.171 57.988 58.100 0.098 0.000 1.345 189 Y CB 1.437 39.975 38.460 0.131 0.000 1.320 189 Y HN 0.933 nan 8.280 nan 0.000 0.518 190 S N -0.716 115.122 115.700 0.230 0.000 2.400 190 S HA -0.237 4.229 4.470 -0.008 0.000 0.232 190 S C 1.105 175.760 174.600 0.092 0.000 1.025 190 S CA 1.654 59.924 58.200 0.117 0.000 0.993 190 S CB -0.505 62.746 63.200 0.086 0.000 0.808 190 S HN 0.844 nan 8.310 nan 0.000 0.478 191 D N 0.541 121.004 120.400 0.105 0.000 2.363 191 D HA 0.239 4.874 4.640 -0.008 0.000 0.226 191 D C 1.435 177.771 176.300 0.060 0.000 1.020 191 D CA 0.703 54.741 54.000 0.064 0.000 0.892 191 D CB -0.707 40.120 40.800 0.044 0.000 0.900 191 D HN 0.652 nan 8.370 nan 0.000 0.531 192 G N -0.713 108.134 108.800 0.078 0.000 2.194 192 G HA2 -0.257 3.698 3.960 -0.008 0.000 0.236 192 G HA3 -0.257 3.698 3.960 -0.008 0.000 0.236 192 G C 0.428 175.350 174.900 0.038 0.000 0.987 192 G CA 0.134 45.262 45.100 0.047 0.000 0.635 192 G HN 0.438 nan 8.290 nan 0.000 0.520 193 T N 1.754 116.357 114.554 0.082 0.000 2.867 193 T HA 0.403 4.748 4.350 -0.008 0.000 0.297 193 T C 0.459 175.124 174.700 -0.057 0.000 0.989 193 T CA 0.592 62.705 62.100 0.021 0.000 1.159 193 T CB 1.088 70.048 68.868 0.152 0.000 0.928 193 T HN 0.558 nan 8.240 nan 0.000 0.538 194 R N 2.267 122.616 120.500 -0.251 0.000 2.670 194 R HA 0.515 4.850 4.340 -0.008 0.000 0.289 194 R C -1.651 174.387 176.300 -0.437 0.000 0.965 194 R CA -0.746 55.226 56.100 -0.214 0.000 0.899 194 R CB 1.132 31.380 30.300 -0.086 0.000 1.173 194 R HN 0.604 nan 8.270 nan 0.000 0.456 195 Y N 1.030 121.385 120.300 0.092 0.000 2.442 195 Y HA 0.382 4.927 4.550 -0.008 0.000 0.344 195 Y C -0.506 175.435 175.900 0.069 0.000 0.976 195 Y CA -0.832 57.334 58.100 0.110 0.000 1.040 195 Y CB 2.404 40.966 38.460 0.171 0.000 1.228 195 Y HN 0.447 nan 8.280 nan 0.000 0.451 196 E N 1.901 122.219 120.200 0.196 0.000 2.293 196 E HA 0.711 5.056 4.350 -0.008 0.000 0.270 196 E C -1.663 175.010 176.600 0.121 0.000 0.879 196 E CA -1.108 55.369 56.400 0.128 0.000 0.756 196 E CB 3.483 33.231 29.700 0.079 0.000 1.208 196 E HN 0.346 nan 8.360 nan 0.000 0.428 197 V N 1.350 121.326 119.914 0.103 0.000 2.932 197 V HA 0.664 4.780 4.120 -0.008 0.000 0.307 197 V C -1.473 174.685 176.094 0.106 0.000 1.147 197 V CA -0.240 62.120 62.300 0.101 0.000 0.951 197 V CB 2.208 34.083 31.823 0.086 0.000 1.031 197 V HN 0.683 nan 8.190 nan 0.000 0.426 198 S N 4.870 120.644 115.700 0.124 0.000 2.627 198 S HA 0.897 5.362 4.470 -0.008 0.000 0.283 198 S C -1.887 172.852 174.600 0.231 0.000 1.127 198 S CA -0.404 57.882 58.200 0.143 0.000 0.863 198 S CB 1.922 65.174 63.200 0.087 0.000 1.121 198 S HN 1.233 nan 8.310 nan 0.000 0.479 199 Y N 0.938 121.276 120.300 0.063 0.000 2.521 199 Y HA 0.376 4.920 4.550 -0.009 0.000 0.328 199 Y C -1.235 174.712 175.900 0.079 0.000 1.151 199 Y CA -0.478 57.660 58.100 0.064 0.000 1.054 199 Y CB 1.295 39.796 38.460 0.068 0.000 1.338 199 Y HN 0.760 nan 8.280 nan 0.000 0.453 200 E N 4.811 124.683 120.200 -0.546 0.000 2.167 200 E HA 0.567 4.913 4.350 -0.008 0.000 0.284 200 E C -1.875 174.536 176.600 -0.315 0.000 1.016 200 E CA -0.504 55.705 56.400 -0.318 0.000 0.817 200 E CB 1.439 30.963 29.700 -0.293 0.000 1.080 200 E HN 0.517 nan 8.360 nan 0.000 0.397 201 V N 4.579 124.537 119.914 0.073 0.000 2.851 201 V HA 0.200 4.315 4.120 -0.008 0.000 0.307 201 V C -1.536 174.660 176.094 0.170 0.000 1.129 201 V CA -0.870 61.529 62.300 0.164 0.000 0.932 201 V CB 2.103 34.110 31.823 0.307 0.000 1.024 201 V HN 0.782 nan 8.190 nan 0.000 0.426 202 D N 4.741 125.185 120.400 0.074 0.000 2.411 202 D HA 0.171 4.806 4.640 -0.008 0.000 0.225 202 D C 1.256 177.514 176.300 -0.070 0.000 1.156 202 D CA 0.292 54.306 54.000 0.024 0.000 0.874 202 D CB 1.777 42.553 40.800 -0.040 0.000 1.034 202 D HN 0.644 nan 8.370 nan 0.000 0.502 203 V N 3.127 122.967 119.914 -0.123 0.000 2.568 203 V HA -0.228 3.887 4.120 -0.008 0.000 0.253 203 V C 2.037 177.938 176.094 -0.323 0.000 1.072 203 V CA 1.136 63.303 62.300 -0.221 0.000 1.084 203 V CB -0.667 30.965 31.823 -0.319 0.000 0.676 203 V HN 0.392 nan 8.190 nan 0.000 0.469 204 R N 1.890 122.045 120.500 -0.575 0.000 2.152 204 R HA -0.055 4.280 4.340 -0.008 0.000 0.232 204 R C 2.356 178.307 176.300 -0.583 0.000 1.117 204 R CA 1.537 56.943 56.100 -1.157 0.000 0.981 204 R CB -0.473 29.031 30.300 -1.327 0.000 0.870 204 R HN 0.809 nan 8.270 nan 0.000 0.451 205 S N -1.068 114.461 115.700 -0.285 0.000 2.575 205 S HA 0.109 4.574 4.470 -0.008 0.000 0.215 205 S C 1.466 176.044 174.600 -0.038 0.000 0.966 205 S CA -0.198 57.929 58.200 -0.122 0.000 0.911 205 S CB 0.670 63.821 63.200 -0.082 0.000 0.780 205 S HN 0.010 nan 8.310 nan 0.000 0.514 206 V N 0.315 120.208 119.914 -0.035 0.000 3.090 206 V HA 0.442 4.557 4.120 -0.008 0.000 0.237 206 V C 0.372 176.504 176.094 0.064 0.000 1.209 206 V CA 0.318 62.629 62.300 0.018 0.000 1.209 206 V CB 0.044 31.872 31.823 0.008 0.000 0.971 206 V HN 0.385 nan 8.190 nan 0.000 0.477 207 L N 1.858 123.142 121.223 0.102 0.000 2.333 207 L HA 0.526 4.861 4.340 -0.008 0.000 0.269 207 L C -2.420 174.694 176.870 0.408 0.000 1.010 207 L CA -1.892 53.059 54.840 0.186 0.000 0.818 207 L CB 2.198 44.342 42.059 0.142 0.000 1.306 207 L HN 0.039 nan 8.230 nan 0.000 0.430 208 P HA 0.093 nan 4.420 nan 0.000 0.277 208 P C -0.137 177.241 177.300 0.130 0.000 1.276 208 P CA -0.268 62.993 63.100 0.269 0.000 0.788 208 P CB 0.879 32.661 31.700 0.136 0.000 1.114 209 E N -0.730 119.243 120.200 -0.379 0.000 2.110 209 E HA -0.140 4.205 4.350 -0.008 0.000 0.193 209 E C -0.077 176.309 176.600 -0.355 0.000 0.988 209 E CA 1.445 57.359 56.400 -0.809 0.000 0.804 209 E CB -0.095 29.173 29.700 -0.720 0.000 0.745 209 E HN 0.460 nan 8.360 nan 0.000 0.458 210 W N 0.549 121.786 121.300 -0.105 0.000 2.573 210 W HA 0.387 5.045 4.660 -0.005 0.000 0.326 210 W C -0.215 176.287 176.519 -0.028 0.000 1.049 210 W CA -0.735 56.580 57.345 -0.050 0.000 1.220 210 W CB 1.286 30.674 29.460 -0.121 0.000 1.373 210 W HN -0.245 nan 8.180 nan 0.000 0.507 211 V N 0.076 120.103 119.914 0.189 0.000 3.165 211 V HA 0.708 4.823 4.120 -0.008 0.000 0.309 211 V C -0.754 175.359 176.094 0.032 0.000 1.267 211 V CA -1.794 60.551 62.300 0.074 0.000 1.067 211 V CB 2.224 34.051 31.823 0.006 0.000 1.082 211 V HN 0.561 nan 8.190 nan 0.000 0.451 212 R N -0.009 120.450 120.500 -0.069 0.000 2.807 212 R HA 0.869 5.204 4.340 -0.008 0.000 0.276 212 R C -1.295 174.824 176.300 -0.302 0.000 0.979 212 R CA -0.546 55.481 56.100 -0.121 0.000 0.928 212 R CB 2.348 32.580 30.300 -0.113 0.000 1.191 212 R HN 1.040 nan 8.270 nan 0.000 0.471 213 V N -1.516 118.207 119.914 -0.318 0.000 2.914 213 V HA 1.023 5.138 4.120 -0.008 0.000 0.314 213 V C -0.033 175.768 176.094 -0.488 0.000 1.084 213 V CA -0.363 61.614 62.300 -0.538 0.000 0.963 213 V CB 1.741 33.315 31.823 -0.416 0.000 1.025 213 V HN 0.968 nan 8.190 nan 0.000 0.432 214 G N 1.512 109.698 108.800 -1.023 0.000 2.435 214 G HA2 0.635 4.590 3.960 -0.008 0.000 0.296 214 G HA3 0.635 4.590 3.960 -0.008 0.000 0.296 214 G C -2.108 172.117 174.900 -1.125 0.000 1.240 214 G CA -0.624 43.966 45.100 -0.850 0.000 0.872 214 G HN 0.751 nan 8.290 nan 0.000 0.480 215 F N -0.078 119.664 119.950 -0.347 0.000 2.588 215 F HA 0.838 5.359 4.527 -0.009 0.000 0.314 215 F C 0.390 176.240 175.800 0.083 0.000 1.069 215 F CA -0.777 57.153 58.000 -0.117 0.000 0.931 215 F CB 2.644 41.425 39.000 -0.365 0.000 1.260 215 F HN 0.529 nan 8.300 nan 0.000 0.465 216 S N 1.018 116.804 115.700 0.144 0.000 2.569 216 S HA 0.957 5.422 4.470 -0.008 0.000 0.280 216 S C -1.364 173.155 174.600 -0.136 0.000 1.111 216 S CA -0.262 57.880 58.200 -0.095 0.000 0.887 216 S CB 1.582 64.528 63.200 -0.424 0.000 1.095 216 S HN 1.091 nan 8.310 nan 0.000 0.476 217 A N 1.538 124.236 122.820 -0.204 0.000 2.606 217 A HA 0.982 5.297 4.320 -0.008 0.000 0.293 217 A C -1.037 176.329 177.584 -0.363 0.000 1.082 217 A CA -0.187 51.634 52.037 -0.360 0.000 0.685 217 A CB 1.171 19.878 19.000 -0.487 0.000 1.284 217 A HN 1.770 nan 8.150 nan 0.000 0.408 218 A N 0.008 122.562 122.820 -0.443 0.000 2.612 218 A HA 0.861 5.176 4.320 -0.008 0.000 0.293 218 A C -0.764 176.754 177.584 -0.110 0.000 1.075 218 A CA -0.221 51.683 52.037 -0.220 0.000 0.680 218 A CB 1.321 20.253 19.000 -0.114 0.000 1.279 218 A HN 1.518 nan 8.150 nan 0.000 0.411 219 S N -0.257 115.443 115.700 -0.000 0.000 2.614 219 S HA 0.665 5.130 4.470 -0.008 0.000 0.288 219 S C 0.594 175.212 174.600 0.030 0.000 1.137 219 S CA 0.023 58.273 58.200 0.083 0.000 0.992 219 S CB 1.685 65.003 63.200 0.196 0.000 1.026 219 S HN 1.422 nan 8.310 nan 0.000 0.486 220 G N 1.426 110.215 108.800 -0.019 0.000 3.226 220 G HA2 0.196 4.151 3.960 -0.008 0.000 0.190 220 G HA3 0.196 4.151 3.960 -0.008 0.000 0.190 220 G C 0.706 175.593 174.900 -0.021 0.000 1.988 220 G CA 0.013 45.092 45.100 -0.035 0.000 0.859 220 G HN 0.569 nan 8.290 nan 0.000 0.631 221 E N 0.316 120.467 120.200 -0.082 0.000 2.072 221 E HA -0.008 4.337 4.350 -0.008 0.000 0.191 221 E C 0.952 177.544 176.600 -0.012 0.000 0.985 221 E CA 0.747 57.122 56.400 -0.041 0.000 0.801 221 E CB -0.078 29.573 29.700 -0.082 0.000 0.750 221 E HN 0.228 nan 8.360 nan 0.000 0.452 222 Q N -0.117 119.562 119.800 -0.203 0.000 2.227 222 Q HA 0.314 4.649 4.340 -0.008 0.000 0.245 222 Q C -0.720 175.209 176.000 -0.119 0.000 0.926 222 Q CA -0.282 55.351 55.803 -0.284 0.000 0.895 222 Q CB 0.880 29.357 28.738 -0.435 0.000 1.230 222 Q HN 0.062 nan 8.270 nan 0.000 0.450 223 Y N -1.945 118.333 120.300 -0.037 0.000 2.644 223 Y HA 0.757 5.302 4.550 -0.008 0.000 0.338 223 Y C -0.918 174.993 175.900 0.019 0.000 1.119 223 Y CA -1.289 56.819 58.100 0.014 0.000 1.060 223 Y CB 1.405 39.872 38.460 0.013 0.000 1.294 223 Y HN 0.600 nan 8.280 nan 0.000 0.472 224 Q N -0.839 119.081 119.800 0.201 0.000 2.791 224 Q HA 0.443 4.778 4.340 -0.008 0.000 0.280 224 Q C -1.653 174.322 176.000 -0.042 0.000 0.928 224 Q CA -0.989 54.837 55.803 0.037 0.000 0.819 224 Q CB 1.610 30.293 28.738 -0.092 0.000 1.552 224 Q HN 0.900 nan 8.270 nan 0.000 0.410 225 T N -0.970 113.552 114.554 -0.053 0.000 2.910 225 T HA 0.466 4.811 4.350 -0.008 0.000 0.293 225 T C -0.596 173.989 174.700 -0.191 0.000 1.015 225 T CA -0.247 61.844 62.100 -0.015 0.000 1.094 225 T CB 0.351 69.241 68.868 0.037 0.000 0.968 225 T HN 0.612 nan 8.240 nan 0.000 0.521 226 H N 0.549 119.664 119.070 0.075 0.000 2.645 226 H HA 0.387 4.938 4.556 -0.008 0.000 0.257 226 H C -0.360 174.987 175.328 0.031 0.000 1.269 226 H CA -0.551 55.534 56.048 0.062 0.000 1.409 226 H CB 0.471 30.236 29.762 0.006 0.000 1.434 226 H HN 0.650 nan 8.280 nan 0.000 0.505 227 T N 3.620 118.262 114.554 0.147 0.000 2.738 227 T HA 0.158 4.503 4.350 -0.008 0.000 0.298 227 T C 0.074 174.837 174.700 0.106 0.000 0.962 227 T CA -0.614 61.547 62.100 0.102 0.000 0.972 227 T CB 0.413 69.344 68.868 0.105 0.000 0.928 227 T HN 0.214 nan 8.240 nan 0.000 0.474 228 L N 4.072 125.275 121.223 -0.034 0.000 2.278 228 L HA 0.347 4.682 4.340 -0.008 0.000 0.287 228 L C 0.963 177.883 176.870 0.082 0.000 1.072 228 L CA 0.344 55.123 54.840 -0.101 0.000 0.819 228 L CB 0.407 42.170 42.059 -0.494 0.000 1.176 228 L HN 0.610 nan 8.230 nan 0.000 0.435 229 E N 1.819 122.151 120.200 0.221 0.000 2.166 229 E HA 0.126 4.471 4.350 -0.008 0.000 0.192 229 E C -0.114 176.726 176.600 0.399 0.000 0.967 229 E CA 0.651 57.228 56.400 0.296 0.000 0.840 229 E CB 0.351 30.169 29.700 0.197 0.000 0.795 229 E HN 0.741 nan 8.360 nan 0.000 0.470 230 S N -0.898 115.047 115.700 0.408 0.000 2.596 230 S HA 0.564 5.030 4.470 -0.008 0.000 0.270 230 S C -2.034 172.904 174.600 0.563 0.000 1.155 230 S CA -1.044 57.371 58.200 0.359 0.000 0.827 230 S CB 1.872 65.207 63.200 0.225 0.000 1.130 230 S HN 0.223 nan 8.310 nan 0.000 0.467 231 W N 1.745 123.227 121.300 0.304 0.000 3.953 231 W HA 0.621 5.278 4.660 -0.006 0.000 0.286 231 W C -1.667 175.111 176.519 0.432 0.000 1.256 231 W CA -0.090 57.528 57.345 0.454 0.000 1.244 231 W CB 1.193 31.004 29.460 0.585 0.000 1.262 231 W HN 1.324 nan 8.180 nan 0.000 0.522 232 S N 4.718 120.577 115.700 0.265 0.000 2.548 232 S HA 0.893 5.358 4.470 -0.008 0.000 0.286 232 S C -1.638 172.795 174.600 -0.279 0.000 1.098 232 S CA -0.635 57.487 58.200 -0.130 0.000 0.930 232 S CB 2.631 65.806 63.200 -0.041 0.000 1.070 232 S HN 0.762 nan 8.310 nan 0.000 0.480 233 F N 0.885 120.295 119.950 -0.900 0.000 2.619 233 F HA 0.745 5.266 4.527 -0.009 0.000 0.308 233 F C -0.850 174.544 175.800 -0.676 0.000 1.097 233 F CA 0.026 57.556 58.000 -0.784 0.000 0.953 233 F CB 2.232 40.535 39.000 -1.161 0.000 1.287 233 F HN 0.910 nan 8.300 nan 0.000 0.446 234 T N 2.989 116.964 114.554 -0.964 0.000 3.041 234 T HA 0.664 5.009 4.350 -0.008 0.000 0.321 234 T C -1.800 172.544 174.700 -0.595 0.000 1.184 234 T CA -0.217 61.550 62.100 -0.554 0.000 1.050 234 T CB 1.046 69.728 68.868 -0.310 0.000 1.159 234 T HN 1.067 nan 8.240 nan 0.000 0.469 235 S N 2.400 117.966 115.700 -0.223 0.000 2.540 235 S HA 0.813 5.278 4.470 -0.008 0.000 0.275 235 S C -1.104 173.508 174.600 0.020 0.000 1.123 235 S CA -0.710 57.468 58.200 -0.037 0.000 0.907 235 S CB 2.061 65.352 63.200 0.152 0.000 1.081 235 S HN 0.731 nan 8.310 nan 0.000 0.476 236 T N 3.119 117.688 114.554 0.025 0.000 2.937 236 T HA 0.402 4.747 4.350 -0.008 0.000 0.297 236 T C -0.431 174.262 174.700 -0.010 0.000 0.991 236 T CA -0.590 61.512 62.100 0.003 0.000 0.990 236 T CB 0.875 69.734 68.868 -0.015 0.000 0.991 236 T HN 0.678 nan 8.240 nan 0.000 0.440 237 L N 4.090 125.282 121.223 -0.052 0.000 2.462 237 L HA 0.415 4.750 4.340 -0.008 0.000 0.272 237 L C -0.461 176.328 176.870 -0.135 0.000 1.166 237 L CA -0.072 54.696 54.840 -0.120 0.000 0.880 237 L CB 0.234 42.162 42.059 -0.219 0.000 1.142 237 L HN 0.419 nan 8.230 nan 0.000 0.473 238 L N 3.505 124.649 121.223 -0.132 0.000 2.370 238 L HA 0.411 4.746 4.340 -0.008 0.000 0.266 238 L C -0.925 175.858 176.870 -0.145 0.000 1.002 238 L CA -0.912 53.864 54.840 -0.107 0.000 0.818 238 L CB 1.925 43.963 42.059 -0.035 0.000 1.325 238 L HN 0.294 nan 8.230 nan 0.000 0.418 239 Y N 0.621 120.918 120.300 -0.006 0.000 2.465 239 Y HA 0.141 4.686 4.550 -0.008 0.000 0.331 239 Y C 0.619 176.513 175.900 -0.010 0.000 1.102 239 Y CA 0.188 58.287 58.100 -0.002 0.000 1.358 239 Y CB 0.803 39.262 38.460 -0.002 0.000 1.213 239 Y HN 0.373 nan 8.280 nan 0.000 0.525 240 T N 4.129 118.756 114.554 0.121 0.000 2.770 240 T HA 0.742 5.087 4.350 -0.008 0.000 0.297 240 T C -0.164 174.571 174.700 0.059 0.000 0.997 240 T CA -0.608 61.526 62.100 0.057 0.000 0.949 240 T CB 0.409 69.288 68.868 0.018 0.000 0.941 240 T HN 0.748 nan 8.240 nan 0.000 0.457 241 A N 0.000 122.843 122.820 0.039 0.000 2.254 241 A HA 0.000 4.315 4.320 -0.008 0.000 0.244 241 A CA 0.000 52.051 52.037 0.023 0.000 0.836 241 A CB 0.000 19.014 19.000 0.023 0.000 0.831 241 A HN 0.000 nan 8.150 nan 0.000 0.486