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 1kyi_1_V DATA FIRST_RESID 2 DATA SEQUENCE SEMTPREIVS ELDQHIIGQA DAKRAVAIAL RNRWRRMQLQ EPLRHEVTPK DATA SEQUENCE NILMIGPTGV GKTEIARRLA KLANAPFIKV EAXXXXXXXX XXXEVDSIIR DATA SEQUENCE DLTDSAMKLV RQQEIAKNRX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XKLINPEELK QKAIDAVEQN DATA SEQUENCE GIVFIDEIDK ICKKXXXSGA DVSREGVQRD LLPLVEGSTV STKHGMVKTD DATA SEQUENCE HILFIASGAF QVARPSDLIP ELQGRLPIRV ELTALSAADF ERILTEPHAS DATA SEQUENCE LTEQYKALMA TEGVNIAFTT DAVKKIAEAA FRVNEKTENI GARRLHTVME DATA SEQUENCE RLMDKISFSA SDMNGQTVNI DAAYVADALG EVVENEDLSR FIL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.234 174.600 -0.610 0.000 1.055 2 S CA 0.000 58.081 58.200 -0.198 0.000 1.107 2 S CB 0.000 63.158 63.200 -0.070 0.000 0.593 3 E N 1.003 120.548 120.200 -1.093 0.000 2.390 3 E HA 0.573 4.923 4.350 0.000 0.000 0.280 3 E C -0.394 175.753 176.600 -0.755 0.000 0.992 3 E CA -0.582 55.227 56.400 -0.985 0.000 0.790 3 E CB 0.994 29.956 29.700 -1.230 0.000 1.248 3 E HN 0.321 nan 8.360 nan 0.000 0.447 4 M N 0.291 119.659 119.600 -0.386 0.000 2.095 4 M HA 0.126 4.606 4.480 0.000 0.000 0.254 4 M C 0.699 176.945 176.300 -0.090 0.000 1.249 4 M CA 0.691 55.878 55.300 -0.189 0.000 1.084 4 M CB 0.045 32.573 32.600 -0.120 0.000 1.327 4 M HN 0.480 nan 8.290 nan 0.000 0.416 5 T N 0.015 114.566 114.554 -0.004 0.000 2.925 5 T HA 0.364 4.714 4.350 0.000 0.000 0.285 5 T C -1.754 172.972 174.700 0.042 0.000 1.021 5 T CA -2.385 59.754 62.100 0.064 0.000 1.042 5 T CB 1.126 70.035 68.868 0.068 0.000 1.037 5 T HN 0.424 nan 8.240 nan 0.000 0.481 6 P HA -0.140 nan 4.420 nan 0.000 0.216 6 P C 1.358 178.674 177.300 0.025 0.000 1.153 6 P CA 1.062 64.186 63.100 0.040 0.000 0.858 6 P CB 0.218 31.946 31.700 0.047 0.000 0.789 7 R N 0.370 120.887 120.500 0.027 0.000 2.139 7 R HA -0.145 4.195 4.340 0.000 0.000 0.243 7 R C 2.366 178.674 176.300 0.013 0.000 1.145 7 R CA 1.710 57.822 56.100 0.020 0.000 0.976 7 R CB -0.783 29.529 30.300 0.021 0.000 0.866 7 R HN 0.349 nan 8.270 nan 0.000 0.449 8 E N -0.885 119.321 120.200 0.010 0.000 2.122 8 E HA -0.015 4.335 4.350 0.000 0.000 0.190 8 E C 1.849 178.448 176.600 -0.001 0.000 0.977 8 E CA 0.866 57.267 56.400 0.002 0.000 0.820 8 E CB 0.041 29.737 29.700 -0.007 0.000 0.770 8 E HN 0.312 nan 8.360 nan 0.000 0.462 9 I N 0.811 121.378 120.570 -0.005 0.000 2.226 9 I HA -0.242 3.928 4.170 0.000 0.000 0.245 9 I C 2.281 178.398 176.117 -0.001 0.000 1.100 9 I CA 0.717 62.010 61.300 -0.012 0.000 1.374 9 I CB -0.405 37.586 38.000 -0.015 0.000 1.057 9 I HN -0.014 nan 8.210 nan 0.000 0.413 10 V N 0.584 120.502 119.914 0.006 0.000 2.233 10 V HA -0.283 3.837 4.120 0.000 0.000 0.247 10 V C 2.549 178.652 176.094 0.015 0.000 1.050 10 V CA 2.378 64.684 62.300 0.010 0.000 1.010 10 V CB -0.790 31.040 31.823 0.011 0.000 0.637 10 V HN 0.378 nan 8.190 nan 0.000 0.444 11 S N -0.851 114.857 115.700 0.013 0.000 2.440 11 S HA -0.250 4.220 4.470 0.000 0.000 0.238 11 S C 1.921 176.537 174.600 0.027 0.000 1.010 11 S CA 1.665 59.873 58.200 0.013 0.000 0.972 11 S CB -0.310 62.895 63.200 0.009 0.000 0.774 11 S HN 0.740 nan 8.310 nan 0.000 0.501 12 E N 0.370 120.593 120.200 0.038 0.000 2.385 12 E HA 0.108 4.458 4.350 0.000 0.000 0.194 12 E C 1.614 178.300 176.600 0.143 0.000 1.013 12 E CA 0.200 56.646 56.400 0.077 0.000 0.866 12 E CB 0.075 29.804 29.700 0.048 0.000 0.832 12 E HN 0.435 nan 8.360 nan 0.000 0.500 13 L N 0.527 121.804 121.223 0.091 0.000 2.307 13 L HA 0.004 4.344 4.340 0.000 0.000 0.211 13 L C 1.073 178.016 176.870 0.122 0.000 1.099 13 L CA 0.267 55.175 54.840 0.114 0.000 0.816 13 L CB 0.164 42.241 42.059 0.029 0.000 0.952 13 L HN -0.013 nan 8.230 nan 0.000 0.455 14 D N 0.213 120.646 120.400 0.054 0.000 2.379 14 D HA -0.122 4.518 4.640 0.000 0.000 0.243 14 D C 1.638 177.911 176.300 -0.045 0.000 1.088 14 D CA 0.717 54.721 54.000 0.008 0.000 0.925 14 D CB 0.138 40.933 40.800 -0.008 0.000 0.888 14 D HN 0.445 nan 8.370 nan 0.000 0.529 15 Q N -1.371 118.393 119.800 -0.059 0.000 2.316 15 Q HA 0.063 4.403 4.340 0.000 0.000 0.235 15 Q C 0.750 176.482 176.000 -0.447 0.000 0.863 15 Q CA 0.356 55.968 55.803 -0.319 0.000 0.939 15 Q CB 0.497 28.992 28.738 -0.404 0.000 1.108 15 Q HN 0.426 nan 8.270 nan 0.000 0.522 16 H N -1.020 118.038 119.070 -0.020 0.000 2.927 16 H HA 0.290 4.846 4.556 0.000 0.000 0.255 16 H C 0.181 175.496 175.328 -0.021 0.000 0.974 16 H CA 0.139 56.185 56.048 -0.002 0.000 1.199 16 H CB 1.131 30.903 29.762 0.017 0.000 1.447 16 H HN -0.057 nan 8.280 nan 0.000 0.467 17 I N 1.901 122.538 120.570 0.112 0.000 2.697 17 I HA 0.168 4.338 4.170 0.000 0.000 0.279 17 I C -0.865 175.262 176.117 0.017 0.000 1.171 17 I CA -0.746 60.582 61.300 0.046 0.000 1.135 17 I CB 0.914 38.935 38.000 0.035 0.000 1.445 17 I HN 0.070 nan 8.210 nan 0.000 0.541 18 I N 4.202 124.768 120.570 -0.006 0.000 2.529 18 I HA 0.677 4.847 4.170 0.000 0.000 0.284 18 I C 0.839 176.954 176.117 -0.005 0.000 1.082 18 I CA 1.126 62.416 61.300 -0.016 0.000 1.406 18 I CB 0.320 38.300 38.000 -0.035 0.000 1.405 18 I HN 0.674 nan 8.210 nan 0.000 0.548 19 G N 5.386 114.186 108.800 0.001 0.000 2.409 19 G HA2 0.123 4.083 3.960 0.000 0.000 0.421 19 G HA3 0.123 4.083 3.960 0.000 0.000 0.421 19 G C -0.682 174.227 174.900 0.016 0.000 1.259 19 G CA -0.388 44.719 45.100 0.011 0.000 1.011 19 G HN 0.944 nan 8.290 nan 0.000 0.497 20 Q N -2.686 117.128 119.800 0.024 0.000 0.833 20 Q HA 0.065 4.405 4.340 0.000 0.000 0.346 20 Q C 1.096 177.107 176.000 0.019 0.000 1.057 20 Q CA 3.152 58.970 55.803 0.026 0.000 0.455 20 Q CB -1.670 27.085 28.738 0.029 0.000 5.217 20 Q HN 2.859 nan 8.270 nan 0.000 0.410 21 A N -1.349 121.482 122.820 0.019 0.000 3.459 21 A HA -0.007 4.313 4.320 0.000 0.000 0.107 21 A C 0.656 178.251 177.584 0.017 0.000 1.325 21 A CA 0.627 52.673 52.037 0.016 0.000 1.399 21 A CB -0.863 18.145 19.000 0.013 0.000 1.167 21 A HN 0.566 nan 8.150 nan 0.000 0.528 22 D N 1.710 122.121 120.400 0.018 0.000 2.271 22 D HA -0.022 4.618 4.640 0.000 0.000 0.207 22 D C 1.939 178.253 176.300 0.023 0.000 0.983 22 D CA 1.397 55.408 54.000 0.019 0.000 0.878 22 D CB -0.282 40.529 40.800 0.017 0.000 0.920 22 D HN 0.564 nan 8.370 nan 0.000 0.479 23 A N 1.917 124.753 122.820 0.026 0.000 1.834 23 A HA -0.258 4.062 4.320 0.000 0.000 0.216 23 A C 2.168 179.768 177.584 0.027 0.000 1.203 23 A CA 1.722 53.778 52.037 0.033 0.000 0.621 23 A CB -0.480 18.541 19.000 0.035 0.000 0.841 23 A HN 0.137 nan 8.150 nan 0.000 0.446 24 K N -0.641 119.771 120.400 0.019 0.000 2.009 24 K HA -0.156 4.164 4.320 0.000 0.000 0.210 24 K C 2.323 178.933 176.600 0.016 0.000 1.049 24 K CA 1.586 57.880 56.287 0.012 0.000 0.929 24 K CB -0.282 32.224 32.500 0.010 0.000 0.714 24 K HN 0.357 nan 8.250 nan 0.000 0.440 25 R N 0.412 120.923 120.500 0.018 0.000 2.136 25 R HA -0.235 4.105 4.340 0.000 0.000 0.242 25 R C 2.439 178.754 176.300 0.024 0.000 1.131 25 R CA 1.916 58.028 56.100 0.020 0.000 0.937 25 R CB -0.684 29.627 30.300 0.019 0.000 0.863 25 R HN 0.296 nan 8.270 nan 0.000 0.435 26 A N 0.271 123.108 122.820 0.027 0.000 2.015 26 A HA -0.078 4.242 4.320 0.000 0.000 0.219 26 A C 2.310 179.917 177.584 0.038 0.000 1.163 26 A CA 1.271 53.328 52.037 0.033 0.000 0.646 26 A CB -0.205 18.816 19.000 0.034 0.000 0.806 26 A HN 0.164 nan 8.150 nan 0.000 0.448 27 V N -0.436 119.498 119.914 0.034 0.000 2.488 27 V HA -0.143 3.977 4.120 0.000 0.000 0.246 27 V C 2.957 179.064 176.094 0.023 0.000 1.046 27 V CA 1.537 63.855 62.300 0.031 0.000 1.053 27 V CB -1.111 30.721 31.823 0.015 0.000 0.679 27 V HN 0.595 nan 8.190 nan 0.000 0.458 28 A N 1.562 124.394 122.820 0.020 0.000 1.845 28 A HA -0.191 4.129 4.320 0.000 0.000 0.215 28 A C 2.117 179.724 177.584 0.037 0.000 1.195 28 A CA 2.045 54.094 52.037 0.020 0.000 0.616 28 A CB -0.705 18.307 19.000 0.020 0.000 0.832 28 A HN 0.663 nan 8.150 nan 0.000 0.443 29 I N -2.627 117.968 120.570 0.041 0.000 2.953 29 I HA -0.056 4.114 4.170 0.000 0.000 0.271 29 I C 2.039 178.190 176.117 0.057 0.000 1.286 29 I CA 1.228 62.559 61.300 0.051 0.000 1.449 29 I CB -0.390 37.635 38.000 0.042 0.000 1.086 29 I HN 0.195 nan 8.210 nan 0.000 0.483 30 A N 1.307 124.159 122.820 0.054 0.000 1.975 30 A HA 0.038 4.358 4.320 0.000 0.000 0.215 30 A C 2.161 179.784 177.584 0.065 0.000 1.170 30 A CA 1.055 53.129 52.037 0.060 0.000 0.656 30 A CB -0.397 18.640 19.000 0.061 0.000 0.821 30 A HN 0.488 nan 8.150 nan 0.000 0.449 31 L N -0.761 120.496 121.223 0.058 0.000 2.145 31 L HA 0.172 4.512 4.340 0.000 0.000 0.201 31 L C 2.289 179.228 176.870 0.114 0.000 1.075 31 L CA 1.798 56.674 54.840 0.060 0.000 0.773 31 L CB -0.511 41.559 42.059 0.019 0.000 0.936 31 L HN 0.309 nan 8.230 nan 0.000 0.451 32 R N 0.322 120.896 120.500 0.124 0.000 2.091 32 R HA -0.138 4.202 4.340 0.000 0.000 0.238 32 R C 1.631 178.062 176.300 0.218 0.000 1.136 32 R CA 1.881 58.108 56.100 0.211 0.000 0.959 32 R CB -0.660 29.735 30.300 0.157 0.000 0.856 32 R HN 0.440 nan 8.270 nan 0.000 0.437 33 N N 0.008 118.784 118.700 0.127 0.000 2.398 33 N HA -0.015 4.725 4.740 0.000 0.000 0.188 33 N C 0.951 176.509 175.510 0.080 0.000 1.122 33 N CA 0.289 53.386 53.050 0.080 0.000 0.866 33 N CB 0.192 38.709 38.487 0.051 0.000 0.970 33 N HN 0.275 nan 8.380 nan 0.000 0.462 34 R N -1.064 119.509 120.500 0.122 0.000 2.312 34 R HA 0.013 4.353 4.340 0.000 0.000 0.205 34 R C 1.489 177.886 176.300 0.160 0.000 0.904 34 R CA 0.052 56.216 56.100 0.107 0.000 1.052 34 R CB 0.127 30.485 30.300 0.096 0.000 1.014 34 R HN 0.171 nan 8.270 nan 0.000 0.503 35 W N 0.793 122.086 121.300 -0.011 0.000 2.644 35 W HA 0.110 4.770 4.660 -0.000 0.000 0.279 35 W C 1.245 177.755 176.519 -0.014 0.000 1.164 35 W CA 0.420 57.757 57.345 -0.015 0.000 1.457 35 W CB 0.072 29.525 29.460 -0.012 0.000 1.087 35 W HN -0.203 nan 8.180 nan 0.000 0.573 36 R N 1.073 121.448 120.500 -0.209 0.000 2.303 36 R HA -0.121 4.219 4.340 0.000 0.000 0.225 36 R C 2.025 178.187 176.300 -0.229 0.000 1.114 36 R CA 1.277 57.148 56.100 -0.382 0.000 1.007 36 R CB -0.867 29.307 30.300 -0.211 0.000 0.861 36 R HN 0.395 nan 8.270 nan 0.000 0.471 37 R N -0.055 120.374 120.500 -0.119 0.000 2.193 37 R HA -0.033 4.307 4.340 0.000 0.000 0.213 37 R C 1.870 178.113 176.300 -0.095 0.000 1.055 37 R CA 0.671 56.723 56.100 -0.081 0.000 0.995 37 R CB -0.018 30.257 30.300 -0.042 0.000 0.893 37 R HN -0.035 nan 8.270 nan 0.000 0.459 38 M N 0.845 120.378 119.600 -0.111 0.000 2.098 38 M HA -0.046 4.434 4.480 0.000 0.000 0.262 38 M C 0.477 176.714 176.300 -0.105 0.000 1.072 38 M CA 1.691 56.944 55.300 -0.078 0.000 1.133 38 M CB 0.129 32.725 32.600 -0.008 0.000 1.344 38 M HN -0.064 nan 8.290 nan 0.000 0.414 39 Q N 0.995 120.683 119.800 -0.188 0.000 3.107 39 Q HA 0.409 4.749 4.340 0.000 0.000 0.268 39 Q C -1.365 174.566 176.000 -0.115 0.000 1.382 39 Q CA 0.527 56.236 55.803 -0.157 0.000 0.927 39 Q CB -0.759 27.842 28.738 -0.228 0.000 1.755 39 Q HN 0.390 nan 8.270 nan 0.000 0.545 40 L N -0.370 120.808 121.223 -0.076 0.000 2.465 40 L HA 0.281 4.621 4.340 0.000 0.000 0.257 40 L C 0.617 177.472 176.870 -0.025 0.000 0.988 40 L CA -1.208 53.602 54.840 -0.050 0.000 0.827 40 L CB 1.998 44.029 42.059 -0.047 0.000 1.397 40 L HN 0.349 nan 8.230 nan 0.000 0.410 41 Q N 0.446 120.239 119.800 -0.012 0.000 2.608 41 Q HA -0.073 4.267 4.340 0.000 0.000 0.400 41 Q C 0.442 176.451 176.000 0.015 0.000 1.147 41 Q CA 0.544 56.346 55.803 -0.001 0.000 0.948 41 Q CB 0.232 28.972 28.738 0.003 0.000 3.498 41 Q HN 0.620 nan 8.270 nan 0.000 0.481 42 E N 0.128 120.343 120.200 0.024 0.000 2.110 42 E HA 0.089 4.439 4.350 0.000 0.000 0.193 42 E C -1.043 175.638 176.600 0.135 0.000 0.950 42 E CA 0.086 56.505 56.400 0.033 0.000 0.840 42 E CB -0.901 28.786 29.700 -0.022 0.000 0.809 42 E HN 0.391 nan 8.360 nan 0.000 0.465 43 P HA -0.107 nan 4.420 nan 0.000 0.210 43 P C 0.249 177.652 177.300 0.171 0.000 1.189 43 P CA 1.240 64.464 63.100 0.207 0.000 0.920 43 P CB -0.012 31.750 31.700 0.104 0.000 0.782 44 L N -0.586 120.685 121.223 0.079 0.000 2.912 44 L HA 0.161 4.501 4.340 0.000 0.000 0.246 44 L C 1.792 178.680 176.870 0.030 0.000 1.371 44 L CA 0.469 55.328 54.840 0.032 0.000 1.196 44 L CB -0.696 41.368 42.059 0.010 0.000 1.596 44 L HN 0.039 nan 8.230 nan 0.000 0.429 45 R N -0.808 119.736 120.500 0.074 0.000 3.001 45 R HA -0.022 4.318 4.340 0.000 0.000 0.160 45 R C 1.993 178.329 176.300 0.060 0.000 0.830 45 R CA -0.036 56.090 56.100 0.043 0.000 1.363 45 R CB 0.146 30.468 30.300 0.037 0.000 1.669 45 R HN 0.535 nan 8.270 nan 0.000 0.553 46 H N 1.343 120.428 119.070 0.025 0.000 2.547 46 H HA 0.083 4.639 4.556 0.000 0.000 0.266 46 H C -0.825 174.643 175.328 0.233 0.000 0.988 46 H CA 0.556 56.670 56.048 0.111 0.000 1.147 46 H CB 0.173 29.995 29.762 0.100 0.000 1.365 46 H HN 0.363 nan 8.280 nan 0.000 0.589 47 E N 0.066 120.144 120.200 -0.202 0.000 2.460 47 E HA 0.457 4.807 4.350 0.000 0.000 0.249 47 E C -1.296 175.283 176.600 -0.035 0.000 0.962 47 E CA -1.006 55.292 56.400 -0.169 0.000 0.787 47 E CB 1.566 31.040 29.700 -0.377 0.000 1.341 47 E HN 0.045 nan 8.360 nan 0.000 0.407 48 V N 2.553 122.506 119.914 0.066 0.000 4.752 48 V HA 0.066 4.186 4.120 0.000 0.000 0.321 48 V C -0.856 175.309 176.094 0.119 0.000 1.055 48 V CA -0.192 62.143 62.300 0.058 0.000 1.683 48 V CB 0.984 32.825 31.823 0.030 0.000 0.508 48 V HN 0.728 nan 8.190 nan 0.000 0.468 49 T N 6.461 121.075 114.554 0.101 0.000 2.934 49 T HA 0.239 4.589 4.350 0.000 0.000 0.306 49 T C -2.346 172.419 174.700 0.109 0.000 1.042 49 T CA 0.097 62.265 62.100 0.114 0.000 1.145 49 T CB 0.793 69.699 68.868 0.062 0.000 0.982 49 T HN 0.560 nan 8.240 nan 0.000 0.544 50 P HA 0.080 nan 4.420 nan 0.000 0.265 50 P C -0.216 177.146 177.300 0.103 0.000 1.193 50 P CA -0.304 62.862 63.100 0.111 0.000 0.765 50 P CB 0.379 32.150 31.700 0.117 0.000 0.823 51 K N 3.571 124.020 120.400 0.082 0.000 2.110 51 K HA 0.132 4.452 4.320 0.000 0.000 0.260 51 K C 0.300 176.952 176.600 0.087 0.000 1.126 51 K CA 0.107 56.437 56.287 0.071 0.000 1.005 51 K CB -0.839 31.693 32.500 0.053 0.000 1.336 51 K HN 0.431 nan 8.250 nan 0.000 0.369 52 N N 2.178 120.944 118.700 0.110 0.000 2.305 52 N HA -0.008 4.732 4.740 0.000 0.000 0.232 52 N C 0.379 175.952 175.510 0.105 0.000 1.274 52 N CA 0.575 53.708 53.050 0.138 0.000 0.870 52 N CB 0.731 39.319 38.487 0.167 0.000 1.105 52 N HN 0.331 nan 8.380 nan 0.000 0.436 53 I N 1.097 121.741 120.570 0.124 0.000 2.603 53 I HA 0.361 4.531 4.170 0.000 0.000 0.300 53 I C -0.279 175.894 176.117 0.094 0.000 1.017 53 I CA -0.669 60.692 61.300 0.100 0.000 1.098 53 I CB 1.683 39.752 38.000 0.115 0.000 1.279 53 I HN 0.134 nan 8.210 nan 0.000 0.437 54 L N 5.807 127.059 121.223 0.050 0.000 2.377 54 L HA 0.488 4.828 4.340 0.000 0.000 0.270 54 L C -0.676 176.200 176.870 0.010 0.000 0.991 54 L CA -0.311 54.537 54.840 0.013 0.000 0.851 54 L CB 1.441 43.462 42.059 -0.063 0.000 1.218 54 L HN 0.515 nan 8.230 nan 0.000 0.420 55 M N 5.037 124.677 119.600 0.067 0.000 2.077 55 M HA 0.422 4.902 4.480 0.000 0.000 0.348 55 M C -0.568 175.770 176.300 0.064 0.000 1.252 55 M CA -0.135 55.215 55.300 0.083 0.000 1.096 55 M CB 1.068 33.768 32.600 0.167 0.000 1.568 55 M HN 0.422 nan 8.290 nan 0.000 0.456 56 I N 3.228 123.809 120.570 0.018 0.000 2.328 56 I HA 0.684 4.854 4.170 0.000 0.000 0.287 56 I C 0.463 176.623 176.117 0.071 0.000 1.012 56 I CA -0.360 60.956 61.300 0.026 0.000 1.195 56 I CB 1.114 39.065 38.000 -0.081 0.000 1.350 56 I HN 0.790 nan 8.210 nan 0.000 0.464 57 G N 5.763 114.630 108.800 0.112 0.000 2.547 57 G HA2 0.502 4.462 3.960 0.000 0.000 0.291 57 G HA3 0.502 4.462 3.960 0.000 0.000 0.291 57 G C -3.156 171.809 174.900 0.108 0.000 1.471 57 G CA -0.900 44.261 45.100 0.101 0.000 0.798 57 G HN 0.205 nan 8.290 nan 0.000 0.504 58 P HA 0.172 nan 4.420 nan 0.000 0.288 58 P C 0.164 177.519 177.300 0.093 0.000 1.320 58 P CA 0.401 63.555 63.100 0.090 0.000 0.862 58 P CB 0.305 32.059 31.700 0.090 0.000 1.369 59 T N -0.617 113.989 114.554 0.086 0.000 2.791 59 T HA 0.518 4.868 4.350 0.000 0.000 0.288 59 T C 0.317 175.071 174.700 0.090 0.000 0.999 59 T CA 0.296 62.445 62.100 0.082 0.000 0.952 59 T CB 0.520 69.427 68.868 0.064 0.000 0.938 59 T HN 0.754 nan 8.240 nan 0.000 0.444 60 G N 1.854 110.707 108.800 0.088 0.000 2.164 60 G HA2 -0.227 3.733 3.960 0.000 0.000 0.212 60 G HA3 -0.227 3.733 3.960 0.000 0.000 0.212 60 G C 0.634 175.587 174.900 0.088 0.000 1.031 60 G CA 0.125 45.270 45.100 0.075 0.000 0.730 60 G HN 1.089 nan 8.290 nan 0.000 0.501 61 V N -3.345 116.625 119.914 0.094 0.000 3.661 61 V HA 0.686 4.806 4.120 0.000 0.000 0.271 61 V C 1.574 177.710 176.094 0.070 0.000 1.315 61 V CA 0.981 63.337 62.300 0.094 0.000 1.072 61 V CB 0.456 32.340 31.823 0.102 0.000 0.830 61 V HN 2.200 nan 8.190 nan 0.000 0.443 62 G N 0.995 109.837 108.800 0.069 0.000 2.245 62 G HA2 -0.153 3.807 3.960 0.000 0.000 0.130 62 G HA3 -0.153 3.807 3.960 0.000 0.000 0.130 62 G C 0.326 175.269 174.900 0.072 0.000 1.040 62 G CA 0.213 45.346 45.100 0.054 0.000 0.713 62 G HN 0.427 nan 8.290 nan 0.000 0.488 63 K N -0.711 119.765 120.400 0.127 0.000 2.211 63 K HA 0.064 4.384 4.320 0.000 0.000 0.201 63 K C 2.271 178.996 176.600 0.208 0.000 1.052 63 K CA 1.437 57.849 56.287 0.208 0.000 0.973 63 K CB 0.115 32.785 32.500 0.282 0.000 0.766 63 K HN 0.295 nan 8.250 nan 0.000 0.466 64 T N 1.057 115.695 114.554 0.140 0.000 3.009 64 T HA 0.000 4.350 4.350 0.000 0.000 0.258 64 T C 1.506 176.100 174.700 -0.177 0.000 1.063 64 T CA 0.535 62.594 62.100 -0.068 0.000 1.139 64 T CB 0.150 69.124 68.868 0.175 0.000 0.890 64 T HN 0.089 nan 8.240 nan 0.000 0.471 65 E N 1.589 121.745 120.200 -0.074 0.000 2.038 65 E HA -0.039 4.311 4.350 0.000 0.000 0.195 65 E C 2.114 178.614 176.600 -0.167 0.000 1.000 65 E CA 0.969 57.312 56.400 -0.096 0.000 0.803 65 E CB -0.391 29.288 29.700 -0.035 0.000 0.750 65 E HN 0.493 nan 8.360 nan 0.000 0.448 66 I N 0.704 121.197 120.570 -0.129 0.000 2.850 66 I HA -0.218 3.952 4.170 0.000 0.000 0.266 66 I C 2.081 178.067 176.117 -0.219 0.000 1.257 66 I CA 0.779 62.000 61.300 -0.133 0.000 1.465 66 I CB -0.230 37.738 38.000 -0.054 0.000 1.091 66 I HN -0.018 nan 8.210 nan 0.000 0.467 67 A N 0.301 122.910 122.820 -0.351 0.000 2.115 67 A HA -0.004 4.316 4.320 0.000 0.000 0.211 67 A C 2.404 179.514 177.584 -0.790 0.000 1.169 67 A CA 0.242 52.004 52.037 -0.458 0.000 0.787 67 A CB -0.161 18.358 19.000 -0.801 0.000 0.858 67 A HN 0.293 nan 8.150 nan 0.000 0.474 68 R N -0.736 119.336 120.500 -0.714 0.000 2.090 68 R HA 0.083 4.423 4.340 0.000 0.000 0.219 68 R C 0.944 176.889 176.300 -0.591 0.000 1.100 68 R CA 0.209 55.784 56.100 -0.876 0.000 0.991 68 R CB -0.017 30.047 30.300 -0.395 0.000 0.893 68 R HN 0.103 nan 8.270 nan 0.000 0.443 69 R N 1.058 121.312 120.500 -0.409 0.000 2.535 69 R HA 0.024 4.364 4.340 0.000 0.000 0.233 69 R C 0.437 176.552 176.300 -0.307 0.000 1.202 69 R CA 0.308 56.192 56.100 -0.360 0.000 1.205 69 R CB -0.132 29.962 30.300 -0.344 0.000 1.153 69 R HN 0.238 nan 8.270 nan 0.000 0.512 70 L N -1.763 119.250 121.223 -0.350 0.000 3.521 70 L HA 0.321 4.661 4.340 0.000 0.000 0.323 70 L C 0.851 177.549 176.870 -0.285 0.000 1.268 70 L CA 0.179 54.864 54.840 -0.259 0.000 1.064 70 L CB 0.763 42.700 42.059 -0.203 0.000 1.455 70 L HN 0.010 nan 8.230 nan 0.000 0.622 71 A N -1.107 121.476 122.820 -0.394 0.000 2.211 71 A HA 0.331 4.651 4.320 0.000 0.000 0.208 71 A C 1.809 179.261 177.584 -0.220 0.000 1.250 71 A CA 0.045 51.874 52.037 -0.346 0.000 0.935 71 A CB 0.229 18.827 19.000 -0.670 0.000 0.982 71 A HN 0.111 nan 8.150 nan 0.000 0.490 72 K N -0.585 119.674 120.400 -0.235 0.000 2.306 72 K HA 0.297 4.617 4.320 0.000 0.000 0.200 72 K C 0.218 176.729 176.600 -0.149 0.000 1.083 72 K CA 0.457 56.644 56.287 -0.167 0.000 0.959 72 K CB -0.273 32.124 32.500 -0.172 0.000 0.994 72 K HN 0.324 nan 8.250 nan 0.000 0.492 73 L N 1.084 122.202 121.223 -0.175 0.000 2.855 73 L HA 0.154 4.494 4.340 0.000 0.000 0.245 73 L C 0.767 177.562 176.870 -0.126 0.000 1.276 73 L CA 0.247 55.003 54.840 -0.140 0.000 1.118 73 L CB -0.179 41.790 42.059 -0.150 0.000 1.444 73 L HN 0.163 nan 8.230 nan 0.000 0.440 74 A N -1.353 121.392 122.820 -0.125 0.000 2.584 74 A HA 0.071 4.391 4.320 0.000 0.000 0.164 74 A C 0.612 178.133 177.584 -0.104 0.000 1.688 74 A CA -0.255 51.712 52.037 -0.117 0.000 1.136 74 A CB -0.473 18.459 19.000 -0.112 0.000 1.290 74 A HN 0.305 nan 8.150 nan 0.000 0.420 75 N N -0.234 118.405 118.700 -0.102 0.000 2.456 75 N HA 0.035 4.775 4.740 0.000 0.000 0.297 75 N C -0.433 175.042 175.510 -0.058 0.000 1.441 75 N CA 0.493 53.496 53.050 -0.079 0.000 0.649 75 N CB -0.345 38.100 38.487 -0.070 0.000 0.983 75 N HN 1.818 nan 8.380 nan 0.000 0.488 76 A N 3.861 126.656 122.820 -0.043 0.000 2.590 76 A HA 0.581 4.901 4.320 0.000 0.000 0.294 76 A C -2.961 174.637 177.584 0.024 0.000 1.046 76 A CA -0.913 51.115 52.037 -0.014 0.000 0.684 76 A CB 1.246 20.238 19.000 -0.014 0.000 1.279 76 A HN 0.253 nan 8.150 nan 0.000 0.415 77 P HA 0.375 nan 4.420 nan 0.000 0.262 77 P C -1.066 176.316 177.300 0.137 0.000 1.199 77 P CA 0.621 63.754 63.100 0.054 0.000 0.763 77 P CB -0.025 31.680 31.700 0.009 0.000 0.790 78 F N 5.457 125.383 119.950 -0.038 0.000 2.556 78 F HA 0.787 5.314 4.527 0.000 0.000 0.327 78 F C -0.824 174.974 175.800 -0.003 0.000 1.059 78 F CA -1.305 56.678 58.000 -0.028 0.000 0.953 78 F CB 1.285 40.259 39.000 -0.043 0.000 1.227 78 F HN 0.158 nan 8.300 nan 0.000 0.478 79 I N 3.435 123.518 120.570 -0.811 0.000 2.739 79 I HA 0.281 4.451 4.170 0.000 0.000 0.287 79 I C -2.001 173.756 176.117 -0.601 0.000 1.558 79 I CA -0.457 60.521 61.300 -0.537 0.000 1.050 79 I CB 1.749 39.621 38.000 -0.214 0.000 1.432 79 I HN 0.616 nan 8.210 nan 0.000 0.432 80 K N 6.669 126.856 120.400 -0.354 0.000 2.221 80 K HA 0.907 5.227 4.320 0.000 0.000 0.258 80 K C -1.533 175.042 176.600 -0.042 0.000 0.944 80 K CA -0.674 55.552 56.287 -0.101 0.000 0.823 80 K CB 1.672 34.218 32.500 0.077 0.000 1.113 80 K HN 0.544 nan 8.250 nan 0.000 0.431 81 V N 0.058 119.952 119.914 -0.034 0.000 2.888 81 V HA 0.542 4.662 4.120 0.000 0.000 0.309 81 V C -1.200 174.859 176.094 -0.058 0.000 1.114 81 V CA -0.927 61.351 62.300 -0.036 0.000 0.940 81 V CB 1.666 33.472 31.823 -0.029 0.000 1.021 81 V HN 0.924 nan 8.190 nan 0.000 0.426 82 E N 2.815 122.990 120.200 -0.041 0.000 2.191 82 E HA 0.748 5.098 4.350 0.000 0.000 0.263 82 E C 0.218 176.793 176.600 -0.042 0.000 0.881 82 E CA -0.506 55.864 56.400 -0.050 0.000 0.757 82 E CB 1.954 31.634 29.700 -0.032 0.000 1.147 82 E HN 1.273 nan 8.360 nan 0.000 0.414 96 V N 1.356 121.270 119.914 0.000 0.000 3.212 96 V HA 0.103 4.223 4.120 0.000 0.000 0.244 96 V C 0.880 176.983 176.094 0.014 0.000 1.151 96 V CA 0.986 63.287 62.300 0.002 0.000 1.119 96 V CB 0.052 31.871 31.823 -0.007 0.000 0.838 96 V HN 0.661 nan 8.190 nan 0.000 0.470 97 D N 1.218 121.627 120.400 0.015 0.000 2.347 97 D HA -0.056 4.584 4.640 0.000 0.000 0.215 97 D C 2.012 178.327 176.300 0.024 0.000 0.976 97 D CA 1.341 55.355 54.000 0.024 0.000 0.884 97 D CB 0.108 40.920 40.800 0.020 0.000 0.915 97 D HN 0.588 nan 8.370 nan 0.000 0.526 98 S N -0.196 115.514 115.700 0.018 0.000 2.754 98 S HA 0.110 4.580 4.470 0.000 0.000 0.223 98 S C 1.613 176.221 174.600 0.013 0.000 0.951 98 S CA -0.210 57.999 58.200 0.015 0.000 0.954 98 S CB -0.431 62.775 63.200 0.011 0.000 0.780 98 S HN 0.201 nan 8.310 nan 0.000 0.509 99 I N 0.028 120.611 120.570 0.021 0.000 3.462 99 I HA 0.125 4.295 4.170 0.000 0.000 0.290 99 I C 1.557 177.687 176.117 0.022 0.000 1.236 99 I CA 0.248 61.561 61.300 0.023 0.000 1.418 99 I CB 0.042 38.070 38.000 0.047 0.000 1.102 99 I HN 0.306 nan 8.210 nan 0.000 0.441 100 I N 0.542 121.130 120.570 0.030 0.000 2.867 100 I HA -0.046 4.124 4.170 0.000 0.000 0.265 100 I C 2.429 178.545 176.117 -0.001 0.000 1.162 100 I CA 0.974 62.286 61.300 0.020 0.000 1.471 100 I CB -0.771 37.253 38.000 0.039 0.000 1.123 100 I HN 0.195 nan 8.210 nan 0.000 0.440 101 R N 0.924 121.427 120.500 0.006 0.000 2.285 101 R HA -0.137 4.203 4.340 0.000 0.000 0.213 101 R C 0.991 177.281 176.300 -0.016 0.000 1.068 101 R CA 1.094 57.194 56.100 0.001 0.000 1.004 101 R CB 0.161 30.472 30.300 0.018 0.000 0.873 101 R HN 0.234 nan 8.270 nan 0.000 0.467 102 D N -0.482 119.907 120.400 -0.017 0.000 2.388 102 D HA -0.051 4.589 4.640 0.000 0.000 0.208 102 D C 1.269 177.546 176.300 -0.039 0.000 1.035 102 D CA 0.215 54.200 54.000 -0.024 0.000 0.875 102 D CB 0.254 41.043 40.800 -0.019 0.000 0.984 102 D HN 0.125 nan 8.370 nan 0.000 0.508 103 L N 0.313 121.511 121.223 -0.041 0.000 2.313 103 L HA 0.059 4.399 4.340 0.000 0.000 0.214 103 L C 1.770 178.604 176.870 -0.061 0.000 1.119 103 L CA 1.380 56.193 54.840 -0.046 0.000 0.809 103 L CB -0.222 41.809 42.059 -0.046 0.000 0.933 103 L HN -0.125 nan 8.230 nan 0.000 0.449 104 T N -1.369 113.132 114.554 -0.089 0.000 2.976 104 T HA -0.048 4.302 4.350 0.000 0.000 0.257 104 T C 1.117 175.691 174.700 -0.211 0.000 1.051 104 T CA 1.141 63.142 62.100 -0.164 0.000 1.141 104 T CB -0.089 68.650 68.868 -0.215 0.000 0.881 104 T HN 0.242 nan 8.240 nan 0.000 0.461 105 D N 0.852 121.165 120.400 -0.145 0.000 2.371 105 D HA 0.047 4.687 4.640 0.000 0.000 0.221 105 D C 1.638 177.908 176.300 -0.050 0.000 0.986 105 D CA 0.381 54.325 54.000 -0.093 0.000 0.899 105 D CB 0.027 40.807 40.800 -0.033 0.000 0.902 105 D HN 0.233 nan 8.370 nan 0.000 0.530 106 S N -1.260 114.411 115.700 -0.048 0.000 2.578 106 S HA 0.409 4.879 4.470 0.000 0.000 0.231 106 S C 1.330 175.919 174.600 -0.018 0.000 0.994 106 S CA 0.206 58.396 58.200 -0.017 0.000 0.956 106 S CB 0.267 63.466 63.200 -0.001 0.000 0.870 106 S HN 0.188 nan 8.310 nan 0.000 0.494 107 A N 0.762 123.555 122.820 -0.044 0.000 2.192 107 A HA 0.455 4.775 4.320 0.000 0.000 0.208 107 A C 1.216 178.781 177.584 -0.031 0.000 1.220 107 A CA -0.012 52.003 52.037 -0.037 0.000 0.900 107 A CB 0.047 19.016 19.000 -0.050 0.000 0.937 107 A HN 0.497 nan 8.150 nan 0.000 0.487 108 M N 0.165 119.740 119.600 -0.041 0.000 2.631 108 M HA 0.278 4.758 4.480 0.000 0.000 0.241 108 M C 0.303 176.613 176.300 0.017 0.000 1.255 108 M CA 0.552 55.852 55.300 -0.000 0.000 0.983 108 M CB -0.696 31.921 32.600 0.030 0.000 1.580 108 M HN 0.306 nan 8.290 nan 0.000 0.464 109 K N -0.529 119.874 120.400 0.006 0.000 2.481 109 K HA 0.341 4.661 4.320 0.000 0.000 0.210 109 K C 0.919 177.521 176.600 0.004 0.000 1.161 109 K CA 0.076 56.368 56.287 0.009 0.000 1.023 109 K CB 1.315 33.820 32.500 0.008 0.000 0.971 109 K HN 0.231 nan 8.250 nan 0.000 0.577 110 L N 1.045 122.268 121.223 -0.000 0.000 2.910 110 L HA 0.198 4.538 4.340 0.000 0.000 0.252 110 L C 0.706 177.574 176.870 -0.003 0.000 1.195 110 L CA -0.016 54.822 54.840 -0.004 0.000 1.003 110 L CB 0.955 43.010 42.059 -0.008 0.000 1.328 110 L HN -0.112 nan 8.230 nan 0.000 0.540 111 V N -1.715 118.201 119.914 0.003 0.000 3.264 111 V HA 0.097 4.217 4.120 0.000 0.000 0.262 111 V C 1.464 177.565 176.094 0.012 0.000 1.616 111 V CA -0.114 62.191 62.300 0.008 0.000 1.033 111 V CB 0.760 32.590 31.823 0.013 0.000 0.865 111 V HN 0.295 nan 8.190 nan 0.000 0.420 112 R N 0.867 121.376 120.500 0.015 0.000 2.586 112 R HA 0.270 4.610 4.340 0.000 0.000 0.306 112 R C 1.032 177.338 176.300 0.010 0.000 1.079 112 R CA 0.441 56.551 56.100 0.016 0.000 1.083 112 R CB 0.340 30.655 30.300 0.024 0.000 1.306 112 R HN 0.602 nan 8.270 nan 0.000 0.567 113 Q N -1.217 118.586 119.800 0.005 0.000 1.687 113 Q HA 0.015 4.355 4.340 0.000 0.000 0.173 113 Q C 0.659 176.657 176.000 -0.003 0.000 0.704 113 Q CA -0.074 55.730 55.803 0.001 0.000 0.762 113 Q CB 0.426 29.164 28.738 -0.000 0.000 1.202 113 Q HN 0.285 nan 8.270 nan 0.000 0.384 114 Q N 0.320 120.118 119.800 -0.003 0.000 2.319 114 Q HA 0.109 4.449 4.340 0.000 0.000 0.202 114 Q C -0.120 175.878 176.000 -0.005 0.000 0.896 114 Q CA 0.561 56.360 55.803 -0.007 0.000 0.942 114 Q CB 0.691 29.424 28.738 -0.009 0.000 1.083 114 Q HN 0.260 nan 8.270 nan 0.000 0.510 115 E N -0.362 119.837 120.200 -0.001 0.000 3.085 115 E HA 0.094 4.444 4.350 0.000 0.000 0.179 115 E C 0.375 176.976 176.600 0.001 0.000 0.951 115 E CA 0.010 56.410 56.400 0.000 0.000 1.326 115 E CB 0.589 30.291 29.700 0.003 0.000 1.043 115 E HN 0.284 nan 8.360 nan 0.000 0.457 116 I N 0.077 120.647 120.570 0.000 0.000 2.867 116 I HA 0.103 4.273 4.170 0.000 0.000 0.265 116 I C 1.398 177.515 176.117 -0.001 0.000 1.162 116 I CA 0.734 62.035 61.300 0.001 0.000 1.471 116 I CB 0.506 38.507 38.000 0.001 0.000 1.123 116 I HN 0.084 nan 8.210 nan 0.000 0.440 117 A N -0.026 122.792 122.820 -0.003 0.000 2.564 117 A HA 0.197 4.517 4.320 0.000 0.000 0.279 117 A C 1.665 179.246 177.584 -0.005 0.000 1.232 117 A CA -0.315 51.719 52.037 -0.004 0.000 0.950 117 A CB -0.016 18.981 19.000 -0.006 0.000 1.138 117 A HN 0.114 nan 8.150 nan 0.000 0.526 118 K N 0.755 121.153 120.400 -0.004 0.000 2.190 118 K HA 0.095 4.415 4.320 0.000 0.000 0.202 118 K C -0.438 176.160 176.600 -0.002 0.000 1.045 118 K CA 0.647 56.931 56.287 -0.004 0.000 0.976 118 K CB 0.083 32.581 32.500 -0.004 0.000 0.849 118 K HN 0.443 nan 8.250 nan 0.000 0.468 119 N N 2.613 121.312 118.700 -0.001 0.000 3.234 119 N HA 0.091 4.831 4.740 0.000 0.000 0.272 119 N C -0.369 175.140 175.510 -0.000 0.000 1.254 119 N CA -0.093 52.956 53.050 -0.000 0.000 1.087 119 N CB 0.917 39.404 38.487 0.001 0.000 1.356 119 N HN 0.283 nan 8.380 nan 0.000 0.511 234 L N 0.323 121.547 121.223 0.001 0.000 0.762 234 L HA -0.169 4.171 4.340 0.000 0.000 0.363 234 L C -0.637 176.235 176.870 0.003 0.000 1.004 234 L CA 0.877 55.718 54.840 0.002 0.000 1.223 234 L CB -0.340 41.720 42.059 0.002 0.000 0.295 234 L HN 0.835 nan 8.230 nan 0.000 0.182 235 I N 1.417 121.988 120.570 0.003 0.000 3.341 235 I HA 0.147 4.317 4.170 0.000 0.000 0.243 235 I C 0.823 176.943 176.117 0.004 0.000 1.094 235 I CA 0.349 61.651 61.300 0.003 0.000 1.507 235 I CB -0.170 37.831 38.000 0.001 0.000 1.441 235 I HN 0.827 nan 8.210 nan 0.000 0.465 236 N N 2.181 120.884 118.700 0.004 0.000 2.684 236 N HA -0.175 4.565 4.740 0.000 0.000 0.284 236 N C -2.161 173.354 175.510 0.007 0.000 1.067 236 N CA -0.411 52.642 53.050 0.005 0.000 0.791 236 N CB -0.588 37.903 38.487 0.007 0.000 0.934 236 N HN 0.319 nan 8.380 nan 0.000 0.566 237 P HA -0.010 nan 4.420 nan 0.000 0.220 237 P C 0.770 178.073 177.300 0.005 0.000 1.154 237 P CA 0.521 63.623 63.100 0.004 0.000 0.837 237 P CB 0.348 32.045 31.700 -0.005 0.000 0.815 238 E N -0.099 120.103 120.200 0.003 0.000 2.512 238 E HA -0.067 4.283 4.350 0.000 0.000 0.195 238 E C 0.891 177.498 176.600 0.012 0.000 1.083 238 E CA 0.623 57.026 56.400 0.005 0.000 0.873 238 E CB -0.018 29.684 29.700 0.002 0.000 0.897 238 E HN 0.302 nan 8.360 nan 0.000 0.514 239 E N -0.654 119.554 120.200 0.015 0.000 2.251 239 E HA 0.039 4.389 4.350 0.000 0.000 0.194 239 E C 0.485 177.100 176.600 0.024 0.000 0.964 239 E CA 0.142 56.552 56.400 0.017 0.000 0.868 239 E CB 0.101 29.809 29.700 0.014 0.000 0.828 239 E HN 0.037 nan 8.360 nan 0.000 0.481 240 L N 1.467 122.709 121.223 0.032 0.000 2.912 240 L HA 0.075 4.415 4.340 0.000 0.000 0.246 240 L C 0.917 177.823 176.870 0.059 0.000 1.371 240 L CA 0.646 55.514 54.840 0.046 0.000 1.196 240 L CB -0.204 41.891 42.059 0.061 0.000 1.596 240 L HN -0.118 nan 8.230 nan 0.000 0.429 241 K N -0.696 119.730 120.400 0.045 0.000 2.474 241 K HA 0.188 4.508 4.320 0.000 0.000 0.204 241 K C 1.456 178.081 176.600 0.040 0.000 1.220 241 K CA 0.177 56.493 56.287 0.047 0.000 0.966 241 K CB 0.826 33.347 32.500 0.034 0.000 1.049 241 K HN 0.211 nan 8.250 nan 0.000 0.554 242 Q N 0.571 120.391 119.800 0.033 0.000 2.210 242 Q HA 0.199 4.539 4.340 0.000 0.000 0.252 242 Q C 0.711 176.727 176.000 0.027 0.000 0.811 242 Q CA 0.599 56.419 55.803 0.029 0.000 0.953 242 Q CB 0.927 29.679 28.738 0.023 0.000 1.136 242 Q HN -0.010 nan 8.270 nan 0.000 0.491 243 K N -0.826 119.589 120.400 0.026 0.000 2.618 243 K HA 0.522 4.842 4.320 0.000 0.000 0.207 243 K C 0.038 176.652 176.600 0.024 0.000 1.058 243 K CA 0.514 56.814 56.287 0.022 0.000 1.086 243 K CB 0.536 33.047 32.500 0.019 0.000 0.827 243 K HN 0.181 nan 8.250 nan 0.000 0.481 244 A N -0.285 122.552 122.820 0.029 0.000 1.857 244 A HA 0.248 4.568 4.320 0.000 0.000 0.198 244 A C 1.234 178.832 177.584 0.023 0.000 1.775 244 A CA -0.216 51.839 52.037 0.029 0.000 1.281 244 A CB 0.010 19.041 19.000 0.053 0.000 1.355 244 A HN 0.230 nan 8.150 nan 0.000 0.417 245 I N 0.806 121.397 120.570 0.035 0.000 2.928 245 I HA -0.096 4.074 4.170 0.000 0.000 0.266 245 I C 0.730 176.866 176.117 0.031 0.000 1.234 245 I CA 1.129 62.450 61.300 0.034 0.000 1.483 245 I CB 0.039 38.067 38.000 0.046 0.000 1.097 245 I HN 0.219 nan 8.210 nan 0.000 0.455 246 D N 0.509 120.926 120.400 0.029 0.000 2.349 246 D HA 0.105 4.745 4.640 0.000 0.000 0.214 246 D C 1.834 178.147 176.300 0.022 0.000 1.063 246 D CA 0.267 54.285 54.000 0.030 0.000 0.847 246 D CB 0.328 41.145 40.800 0.028 0.000 0.933 246 D HN 0.183 nan 8.370 nan 0.000 0.513 247 A N -0.133 122.695 122.820 0.014 0.000 2.251 247 A HA 0.163 4.483 4.320 0.000 0.000 0.209 247 A C 1.679 179.262 177.584 -0.001 0.000 1.187 247 A CA 0.488 52.527 52.037 0.004 0.000 0.823 247 A CB 0.252 19.252 19.000 -0.001 0.000 0.846 247 A HN 0.145 nan 8.150 nan 0.000 0.486 248 V N -1.459 118.456 119.914 0.002 0.000 3.054 248 V HA -0.026 4.094 4.120 0.000 0.000 0.227 248 V C 1.872 177.972 176.094 0.009 0.000 1.252 248 V CA 0.812 63.108 62.300 -0.006 0.000 1.279 248 V CB -0.503 31.310 31.823 -0.017 0.000 1.118 248 V HN 0.488 nan 8.190 nan 0.000 0.504 249 E N 0.364 120.584 120.200 0.032 0.000 2.273 249 E HA -0.321 4.029 4.350 0.000 0.000 0.198 249 E C 1.924 178.579 176.600 0.091 0.000 1.002 249 E CA 1.744 58.187 56.400 0.071 0.000 0.828 249 E CB 0.096 29.851 29.700 0.093 0.000 0.747 249 E HN 0.519 nan 8.360 nan 0.000 0.491 250 Q N 0.545 120.376 119.800 0.052 0.000 2.389 250 Q HA 0.059 4.399 4.340 0.000 0.000 0.198 250 Q C -0.016 176.004 176.000 0.032 0.000 0.967 250 Q CA 0.675 56.503 55.803 0.042 0.000 0.863 250 Q CB 0.553 29.309 28.738 0.029 0.000 0.987 250 Q HN -0.020 nan 8.270 nan 0.000 0.557 251 N N 1.146 119.856 118.700 0.017 0.000 2.500 251 N HA 0.465 5.205 4.740 0.000 0.000 0.236 251 N C -1.073 174.434 175.510 -0.006 0.000 1.022 251 N CA 0.353 53.406 53.050 0.005 0.000 0.935 251 N CB 1.149 39.635 38.487 -0.002 0.000 1.147 251 N HN 0.338 nan 8.380 nan 0.000 0.512 252 G N 1.739 110.526 108.800 -0.022 0.000 2.719 252 G HA2 0.504 4.464 3.960 0.000 0.000 0.284 252 G HA3 0.504 4.464 3.960 0.000 0.000 0.284 252 G C -0.712 174.137 174.900 -0.085 0.000 1.488 252 G CA -0.422 44.643 45.100 -0.058 0.000 1.139 252 G HN 0.400 nan 8.290 nan 0.000 0.552 253 I N 2.890 123.458 120.570 -0.004 0.000 2.390 253 I HA 0.260 4.430 4.170 0.000 0.000 0.283 253 I C -0.357 175.791 176.117 0.051 0.000 1.016 253 I CA -0.950 60.390 61.300 0.066 0.000 1.151 253 I CB 1.984 40.128 38.000 0.241 0.000 1.293 253 I HN 0.077 nan 8.210 nan 0.000 0.458 254 V N 6.541 126.409 119.914 -0.077 0.000 2.370 254 V HA 0.306 4.426 4.120 0.000 0.000 0.279 254 V C -0.465 175.746 176.094 0.196 0.000 1.029 254 V CA -0.565 61.726 62.300 -0.014 0.000 0.870 254 V CB 1.411 33.218 31.823 -0.025 0.000 0.984 254 V HN 0.405 nan 8.190 nan 0.000 0.451 255 F N 6.357 126.259 119.950 -0.080 0.000 2.411 255 F HA 0.631 5.158 4.527 0.000 0.000 0.352 255 F C -0.048 175.757 175.800 0.008 0.000 1.123 255 F CA -1.227 56.775 58.000 0.004 0.000 1.044 255 F CB 1.098 40.083 39.000 -0.025 0.000 1.135 255 F HN 0.362 nan 8.300 nan 0.000 0.461 256 I N 5.514 125.849 120.570 -0.391 0.000 2.347 256 I HA 0.166 4.336 4.170 0.000 0.000 0.283 256 I C -0.553 175.226 176.117 -0.564 0.000 1.058 256 I CA -0.635 60.461 61.300 -0.340 0.000 1.202 256 I CB 0.691 38.604 38.000 -0.146 0.000 1.386 256 I HN 0.465 nan 8.210 nan 0.000 0.475 257 D N 6.435 126.535 120.400 -0.501 0.000 2.302 257 D HA 0.082 4.722 4.640 0.000 0.000 0.248 257 D C -0.018 176.184 176.300 -0.163 0.000 1.094 257 D CA 0.443 54.229 54.000 -0.358 0.000 0.897 257 D CB 0.774 41.497 40.800 -0.128 0.000 1.200 257 D HN 0.332 nan 8.370 nan 0.000 0.429 258 E N 2.304 122.443 120.200 -0.102 0.000 2.560 258 E HA -0.219 4.131 4.350 0.000 0.000 0.158 258 E C 0.208 176.754 176.600 -0.090 0.000 1.709 258 E CA 0.277 56.633 56.400 -0.073 0.000 0.653 258 E CB -1.151 28.515 29.700 -0.058 0.000 1.090 258 E HN 0.647 nan 8.360 nan 0.000 0.355 259 I N 0.789 121.317 120.570 -0.069 0.000 3.854 259 I HA -0.094 4.076 4.170 0.000 0.000 0.312 259 I C 1.758 177.797 176.117 -0.131 0.000 1.273 259 I CA 0.467 61.734 61.300 -0.054 0.000 1.298 259 I CB 0.272 38.289 38.000 0.029 0.000 1.071 259 I HN 0.202 nan 8.210 nan 0.000 0.428 260 D N 0.822 121.030 120.400 -0.320 0.000 2.348 260 D HA -0.190 4.450 4.640 0.000 0.000 0.216 260 D C 1.136 177.209 176.300 -0.378 0.000 0.970 260 D CA 0.511 54.077 54.000 -0.724 0.000 0.889 260 D CB -0.255 39.777 40.800 -1.281 0.000 0.912 260 D HN 0.222 nan 8.370 nan 0.000 0.524 261 K N 0.866 121.130 120.400 -0.226 0.000 2.569 261 K HA 0.119 4.439 4.320 0.000 0.000 0.193 261 K C 1.133 177.665 176.600 -0.113 0.000 1.026 261 K CA 0.041 56.239 56.287 -0.148 0.000 1.093 261 K CB 0.029 32.466 32.500 -0.105 0.000 0.849 261 K HN 0.568 nan 8.250 nan 0.000 0.509 262 I N -3.078 117.422 120.570 -0.118 0.000 2.913 262 I HA 0.271 4.441 4.170 0.000 0.000 0.334 262 I C -0.529 175.546 176.117 -0.070 0.000 1.449 262 I CA -0.694 60.559 61.300 -0.079 0.000 0.867 262 I CB 0.082 38.045 38.000 -0.061 0.000 1.918 262 I HN -0.271 nan 8.210 nan 0.000 0.556 263 C N 1.330 120.580 119.300 -0.084 0.000 2.505 263 C HA 0.485 4.945 4.460 0.000 0.000 0.358 263 C C 0.425 175.388 174.990 -0.044 0.000 1.226 263 C CA -0.734 58.248 59.018 -0.059 0.000 1.900 263 C CB 2.084 29.778 27.740 -0.077 0.000 2.306 263 C HN 0.597 nan 8.230 nan 0.000 0.512 264 K N 1.972 122.357 120.400 -0.026 0.000 2.294 264 K HA 0.319 4.639 4.320 0.000 0.000 0.288 264 K C -0.259 176.329 176.600 -0.022 0.000 1.072 264 K CA 0.312 56.587 56.287 -0.020 0.000 0.960 264 K CB 0.016 32.510 32.500 -0.010 0.000 1.043 264 K HN 0.688 nan 8.250 nan 0.000 0.455 270 G N 1.860 110.649 108.800 -0.019 0.000 3.815 270 G HA2 0.584 4.544 3.960 0.000 0.000 0.265 270 G HA3 0.584 4.544 3.960 0.000 0.000 0.265 270 G C 0.533 175.425 174.900 -0.014 0.000 1.026 270 G CA 0.529 45.620 45.100 -0.016 0.000 0.868 270 G HN 1.012 nan 8.290 nan 0.000 0.476 271 A N 0.665 123.476 122.820 -0.015 0.000 1.876 271 A HA 0.511 4.831 4.320 0.000 0.000 0.193 271 A C 0.305 177.881 177.584 -0.014 0.000 1.883 271 A CA 0.941 52.970 52.037 -0.013 0.000 1.052 271 A CB 0.242 19.234 19.000 -0.013 0.000 1.049 271 A HN 0.321 nan 8.150 nan 0.000 0.615 272 D N -1.075 119.315 120.400 -0.015 0.000 2.269 272 D HA 0.499 5.139 4.640 0.000 0.000 0.244 272 D C -0.706 175.584 176.300 -0.018 0.000 0.992 272 D CA -0.587 53.403 54.000 -0.015 0.000 0.894 272 D CB 1.956 42.747 40.800 -0.015 0.000 1.248 272 D HN 0.066 nan 8.370 nan 0.000 0.468 273 V N 1.734 121.638 119.914 -0.017 0.000 2.454 273 V HA 0.202 4.322 4.120 0.000 0.000 0.255 273 V C 0.789 176.872 176.094 -0.018 0.000 1.009 273 V CA -0.049 62.240 62.300 -0.018 0.000 1.149 273 V CB -0.018 31.795 31.823 -0.016 0.000 1.418 273 V HN 0.769 nan 8.190 nan 0.000 0.567 274 S N 0.767 116.456 115.700 -0.020 0.000 2.524 274 S HA 0.123 4.593 4.470 0.000 0.000 0.215 274 S C 1.561 176.148 174.600 -0.023 0.000 0.986 274 S CA -0.288 57.901 58.200 -0.019 0.000 0.911 274 S CB -0.014 63.175 63.200 -0.017 0.000 0.805 274 S HN 0.591 nan 8.310 nan 0.000 0.501 275 R N 1.242 121.726 120.500 -0.026 0.000 2.235 275 R HA 0.165 4.505 4.340 0.000 0.000 0.213 275 R C 1.824 178.105 176.300 -0.031 0.000 1.059 275 R CA 1.048 57.129 56.100 -0.032 0.000 0.997 275 R CB -0.129 30.148 30.300 -0.038 0.000 0.884 275 R HN 0.545 nan 8.270 nan 0.000 0.462 276 E N 0.053 120.237 120.200 -0.027 0.000 2.479 276 E HA 0.009 4.359 4.350 0.000 0.000 0.193 276 E C 1.404 177.990 176.600 -0.023 0.000 1.049 276 E CA 0.027 56.413 56.400 -0.024 0.000 0.870 276 E CB 0.365 30.053 29.700 -0.020 0.000 0.944 276 E HN 0.407 nan 8.360 nan 0.000 0.492 277 G N -0.214 108.572 108.800 -0.024 0.000 2.510 277 G HA2 -0.089 3.870 3.960 0.000 0.000 0.212 277 G HA3 -0.089 3.870 3.960 0.000 0.000 0.212 277 G C 1.469 176.354 174.900 -0.025 0.000 1.151 277 G CA 0.007 45.094 45.100 -0.022 0.000 0.817 277 G HN 0.159 nan 8.290 nan 0.000 0.534 278 V N 0.612 120.509 119.914 -0.028 0.000 2.358 278 V HA -0.173 3.947 4.120 0.000 0.000 0.246 278 V C 2.672 178.743 176.094 -0.038 0.000 1.047 278 V CA 2.063 64.344 62.300 -0.031 0.000 1.035 278 V CB -0.217 31.587 31.823 -0.033 0.000 0.658 278 V HN 0.438 nan 8.190 nan 0.000 0.452 279 Q N -0.814 118.964 119.800 -0.037 0.000 2.437 279 Q HA -0.190 4.150 4.340 0.000 0.000 0.210 279 Q C 2.181 178.155 176.000 -0.044 0.000 0.972 279 Q CA 1.033 56.811 55.803 -0.042 0.000 0.903 279 Q CB 0.137 28.856 28.738 -0.033 0.000 0.967 279 Q HN 0.377 nan 8.270 nan 0.000 0.486 280 R N -0.168 120.310 120.500 -0.038 0.000 2.146 280 R HA 0.029 4.369 4.340 0.000 0.000 0.206 280 R C 1.129 177.406 176.300 -0.038 0.000 1.049 280 R CA 1.028 57.107 56.100 -0.036 0.000 1.029 280 R CB 0.349 30.633 30.300 -0.027 0.000 0.949 280 R HN 0.245 nan 8.270 nan 0.000 0.471 281 D N -0.252 120.127 120.400 -0.035 0.000 2.317 281 D HA -0.070 4.570 4.640 0.000 0.000 0.211 281 D C 0.771 177.046 176.300 -0.043 0.000 0.966 281 D CA 0.569 54.550 54.000 -0.032 0.000 0.876 281 D CB 0.307 41.093 40.800 -0.024 0.000 0.927 281 D HN 0.078 nan 8.370 nan 0.000 0.519 282 L N 0.914 122.102 121.223 -0.058 0.000 2.653 282 L HA 0.100 4.440 4.340 0.000 0.000 0.232 282 L C 1.361 178.154 176.870 -0.129 0.000 1.169 282 L CA 0.244 55.033 54.840 -0.086 0.000 0.951 282 L CB 0.159 42.166 42.059 -0.085 0.000 1.181 282 L HN -0.119 nan 8.230 nan 0.000 0.460 283 L N -0.164 120.999 121.223 -0.100 0.000 2.200 283 L HA 0.243 4.583 4.340 0.000 0.000 0.200 283 L C -0.730 176.077 176.870 -0.106 0.000 1.072 283 L CA 1.110 55.884 54.840 -0.110 0.000 0.787 283 L CB -1.002 41.014 42.059 -0.073 0.000 0.957 283 L HN 0.082 nan 8.230 nan 0.000 0.459 284 P HA -0.135 nan 4.420 nan 0.000 0.221 284 P C 1.557 178.831 177.300 -0.044 0.000 1.145 284 P CA 1.187 64.260 63.100 -0.046 0.000 0.795 284 P CB 0.130 31.816 31.700 -0.024 0.000 0.775 285 L N -0.830 120.348 121.223 -0.076 0.000 2.034 285 L HA -0.095 4.245 4.340 0.000 0.000 0.203 285 L C 2.405 179.167 176.870 -0.181 0.000 1.074 285 L CA 1.514 56.332 54.840 -0.036 0.000 0.748 285 L CB -1.762 40.290 42.059 -0.013 0.000 0.905 285 L HN -0.100 nan 8.230 nan 0.000 0.439 286 V N -3.592 115.966 119.914 -0.593 0.000 2.867 286 V HA -0.163 3.957 4.120 0.000 0.000 0.260 286 V C 1.914 177.891 176.094 -0.195 0.000 1.099 286 V CA 1.305 63.151 62.300 -0.757 0.000 1.122 286 V CB -0.717 30.693 31.823 -0.689 0.000 0.708 286 V HN 0.495 nan 8.190 nan 0.000 0.490 287 E N 1.528 121.656 120.200 -0.120 0.000 2.035 287 E HA 0.436 4.786 4.350 0.000 0.000 0.191 287 E C 1.189 177.781 176.600 -0.014 0.000 0.966 287 E CA 0.834 57.203 56.400 -0.051 0.000 0.823 287 E CB 0.106 29.775 29.700 -0.052 0.000 0.791 287 E HN 0.717 nan 8.360 nan 0.000 0.459 288 G N 0.896 109.692 108.800 -0.006 0.000 1.968 288 G HA2 0.159 4.119 3.960 0.000 0.000 0.183 288 G HA3 0.159 4.119 3.960 0.000 0.000 0.183 288 G C -0.962 173.936 174.900 -0.002 0.000 1.665 288 G CA -0.072 45.026 45.100 -0.004 0.000 1.015 288 G HN 0.161 nan 8.290 nan 0.000 0.624 289 S N -0.175 115.535 115.700 0.017 0.000 2.900 289 S HA 0.911 5.381 4.470 0.000 0.000 0.320 289 S C -0.311 174.304 174.600 0.025 0.000 1.130 289 S CA -0.001 58.209 58.200 0.016 0.000 0.863 289 S CB 1.801 65.011 63.200 0.016 0.000 1.295 289 S HN 0.858 nan 8.310 nan 0.000 0.596 290 T N 1.827 116.396 114.554 0.025 0.000 3.064 290 T HA 0.416 4.766 4.350 0.000 0.000 0.367 290 T C -0.879 173.840 174.700 0.031 0.000 1.202 290 T CA -0.324 61.794 62.100 0.030 0.000 1.133 290 T CB 0.649 69.534 68.868 0.027 0.000 1.074 290 T HN 0.413 nan 8.240 nan 0.000 0.519 291 V N 3.657 123.593 119.914 0.036 0.000 2.572 291 V HA 0.241 4.361 4.120 0.000 0.000 0.291 291 V C 0.920 177.035 176.094 0.035 0.000 1.039 291 V CA -0.473 61.848 62.300 0.035 0.000 1.055 291 V CB 0.846 32.693 31.823 0.040 0.000 0.969 291 V HN 0.955 nan 8.190 nan 0.000 0.482 292 S N 2.860 118.580 115.700 0.033 0.000 2.464 292 S HA 0.449 4.919 4.470 0.000 0.000 0.313 292 S C 0.141 174.767 174.600 0.044 0.000 1.078 292 S CA -0.520 57.702 58.200 0.037 0.000 1.096 292 S CB 0.524 63.742 63.200 0.030 0.000 1.032 292 S HN 0.929 nan 8.310 nan 0.000 0.498 293 T N -0.383 114.206 114.554 0.058 0.000 2.849 293 T HA 0.408 4.758 4.350 0.000 0.000 0.276 293 T C 0.880 175.648 174.700 0.112 0.000 0.971 293 T CA -1.020 61.129 62.100 0.082 0.000 0.949 293 T CB 0.609 69.525 68.868 0.080 0.000 1.093 293 T HN 0.645 nan 8.240 nan 0.000 0.545 294 K N -0.676 119.827 120.400 0.172 0.000 2.551 294 K HA 0.063 4.383 4.320 0.000 0.000 0.192 294 K C 0.375 177.016 176.600 0.069 0.000 1.027 294 K CA 0.586 56.947 56.287 0.122 0.000 1.059 294 K CB -0.317 32.242 32.500 0.098 0.000 0.831 294 K HN 0.623 nan 8.250 nan 0.000 0.508 295 H N -0.080 118.997 119.070 0.012 0.000 2.893 295 H HA 0.319 4.875 4.556 0.000 0.000 0.270 295 H C 0.515 175.851 175.328 0.013 0.000 1.095 295 H CA 0.322 56.377 56.048 0.012 0.000 1.186 295 H CB 1.599 31.369 29.762 0.012 0.000 1.562 295 H HN 0.471 nan 8.280 nan 0.000 0.536 296 G N 0.107 108.979 108.800 0.120 0.000 2.343 296 G HA2 -0.069 3.891 3.960 0.000 0.000 0.465 296 G HA3 -0.069 3.891 3.960 0.000 0.000 0.465 296 G C -1.081 173.858 174.900 0.065 0.000 1.282 296 G CA -1.007 44.137 45.100 0.074 0.000 0.996 296 G HN -0.024 nan 8.290 nan 0.000 0.521 297 M N 1.188 120.817 119.600 0.049 0.000 2.383 297 M HA 0.362 4.842 4.480 0.000 0.000 0.337 297 M C 0.537 176.864 176.300 0.045 0.000 1.422 297 M CA -0.453 54.873 55.300 0.043 0.000 1.333 297 M CB -0.097 32.525 32.600 0.036 0.000 1.488 297 M HN 0.744 nan 8.290 nan 0.000 0.454 298 V N 5.220 125.161 119.914 0.045 0.000 2.364 298 V HA 0.278 4.398 4.120 0.000 0.000 0.272 298 V C 0.373 176.492 176.094 0.043 0.000 1.036 298 V CA -0.537 61.788 62.300 0.042 0.000 0.880 298 V CB 0.917 32.759 31.823 0.031 0.000 0.991 298 V HN 0.847 nan 8.190 nan 0.000 0.460 299 K N 3.578 124.008 120.400 0.049 0.000 2.180 299 K HA 0.322 4.642 4.320 0.000 0.000 0.251 299 K C 1.018 177.644 176.600 0.044 0.000 1.014 299 K CA 0.536 56.850 56.287 0.045 0.000 0.913 299 K CB 1.163 33.695 32.500 0.054 0.000 1.008 299 K HN 0.900 nan 8.250 nan 0.000 0.490 300 T N -2.550 112.026 114.554 0.036 0.000 2.969 300 T HA 0.066 4.416 4.350 0.000 0.000 0.258 300 T C 0.830 175.550 174.700 0.033 0.000 0.962 300 T CA 0.084 62.221 62.100 0.063 0.000 0.903 300 T CB -0.067 68.887 68.868 0.144 0.000 1.177 300 T HN 0.577 nan 8.240 nan 0.000 0.511 301 D N 1.961 122.313 120.400 -0.080 0.000 2.286 301 D HA -0.204 4.436 4.640 0.000 0.000 0.195 301 D C 1.431 177.539 176.300 -0.320 0.000 1.012 301 D CA 1.660 55.510 54.000 -0.250 0.000 0.901 301 D CB -0.191 40.322 40.800 -0.479 0.000 0.903 301 D HN 0.595 nan 8.370 nan 0.000 0.451 302 H N -1.112 117.998 119.070 0.068 0.000 2.652 302 H HA 0.258 4.814 4.556 0.000 0.000 0.274 302 H C 0.654 175.989 175.328 0.011 0.000 1.021 302 H CA -0.250 55.827 56.048 0.048 0.000 1.187 302 H CB 0.355 30.141 29.762 0.039 0.000 1.505 302 H HN 0.183 nan 8.280 nan 0.000 0.530 303 I N 2.111 122.700 120.570 0.032 0.000 2.836 303 I HA -0.089 4.081 4.170 0.000 0.000 0.285 303 I C 0.514 176.503 176.117 -0.213 0.000 1.174 303 I CA 0.116 61.314 61.300 -0.171 0.000 1.405 303 I CB 1.054 38.791 38.000 -0.438 0.000 1.385 303 I HN 0.006 nan 8.210 nan 0.000 0.594 304 L N 6.634 127.711 121.223 -0.243 0.000 2.276 304 L HA 0.462 4.802 4.340 0.000 0.000 0.286 304 L C -1.163 175.613 176.870 -0.158 0.000 1.024 304 L CA -0.182 54.605 54.840 -0.088 0.000 0.826 304 L CB 0.538 42.602 42.059 0.008 0.000 1.211 304 L HN 0.370 nan 8.230 nan 0.000 0.422 305 F N 5.683 125.686 119.950 0.088 0.000 2.404 305 F HA 0.530 5.057 4.527 -0.000 0.000 0.339 305 F C 0.467 176.339 175.800 0.120 0.000 1.105 305 F CA -0.543 57.514 58.000 0.095 0.000 1.087 305 F CB 1.456 40.489 39.000 0.054 0.000 1.143 305 F HN 0.254 nan 8.300 nan 0.000 0.491 306 I N 2.847 123.634 120.570 0.362 0.000 2.468 306 I HA 0.569 4.739 4.170 0.000 0.000 0.285 306 I C -0.703 175.547 176.117 0.222 0.000 1.039 306 I CA -0.752 60.750 61.300 0.336 0.000 1.074 306 I CB 1.697 39.978 38.000 0.468 0.000 1.228 306 I HN 0.682 nan 8.210 nan 0.000 0.436 307 A N 4.591 127.466 122.820 0.091 0.000 2.330 307 A HA 0.832 5.152 4.320 0.000 0.000 0.327 307 A C -0.158 177.397 177.584 -0.049 0.000 1.155 307 A CA -0.472 51.520 52.037 -0.076 0.000 0.803 307 A CB 1.396 20.389 19.000 -0.012 0.000 1.208 307 A HN 0.708 nan 8.150 nan 0.000 0.477 308 S N 1.048 116.641 115.700 -0.179 0.000 2.621 308 S HA 0.943 5.413 4.470 0.000 0.000 0.302 308 S C -0.084 174.574 174.600 0.096 0.000 1.093 308 S CA -0.124 58.076 58.200 -0.000 0.000 1.017 308 S CB 1.840 65.046 63.200 0.010 0.000 1.077 308 S HN 2.132 nan 8.310 nan 0.000 0.517 309 G N -0.735 108.198 108.800 0.221 0.000 2.655 309 G HA2 0.627 4.587 3.960 0.000 0.000 0.296 309 G HA3 0.627 4.587 3.960 0.000 0.000 0.296 309 G C 0.205 175.309 174.900 0.340 0.000 1.485 309 G CA -0.224 45.064 45.100 0.313 0.000 0.869 309 G HN 1.087 nan 8.290 nan 0.000 0.540 310 A N 0.750 123.669 122.820 0.165 0.000 1.898 310 A HA 0.446 4.766 4.320 0.000 0.000 0.214 310 A C 1.162 178.887 177.584 0.234 0.000 1.183 310 A CA 1.062 53.184 52.037 0.142 0.000 0.622 310 A CB -0.693 18.335 19.000 0.046 0.000 0.824 310 A HN 1.524 nan 8.150 nan 0.000 0.444 311 F N -0.365 119.589 119.950 0.006 0.000 2.866 311 F HA -0.301 4.226 4.527 -0.000 0.000 0.254 311 F C 1.561 177.365 175.800 0.007 0.000 1.009 311 F CA 1.116 59.118 58.000 0.005 0.000 0.907 311 F CB -1.493 37.510 39.000 0.006 0.000 0.859 311 F HN 0.656 nan 8.300 nan 0.000 0.842 312 Q N -1.125 118.720 119.800 0.075 0.000 2.423 312 Q HA 0.103 4.443 4.340 0.000 0.000 0.231 312 Q C 1.829 177.846 176.000 0.029 0.000 0.894 312 Q CA 1.023 56.860 55.803 0.058 0.000 0.938 312 Q CB -0.134 28.626 28.738 0.035 0.000 1.079 312 Q HN 0.508 nan 8.270 nan 0.000 0.552 313 V N -1.149 118.759 119.914 -0.010 0.000 2.492 313 V HA 0.389 4.509 4.120 0.000 0.000 0.241 313 V C 1.286 177.372 176.094 -0.013 0.000 1.041 313 V CA 0.424 62.712 62.300 -0.020 0.000 1.057 313 V CB -0.475 31.319 31.823 -0.048 0.000 0.711 313 V HN 0.338 nan 8.190 nan 0.000 0.468 314 A N 0.700 123.493 122.820 -0.045 0.000 2.298 314 A HA 0.848 5.168 4.320 0.000 0.000 0.302 314 A C 0.148 177.827 177.584 0.160 0.000 1.177 314 A CA -0.864 51.169 52.037 -0.006 0.000 0.912 314 A CB 0.858 19.788 19.000 -0.117 0.000 1.331 314 A HN 0.564 nan 8.150 nan 0.000 0.504 315 R N -1.098 119.547 120.500 0.241 0.000 2.837 315 R HA 0.395 4.735 4.340 0.000 0.000 0.271 315 R C -2.293 174.256 176.300 0.416 0.000 0.993 315 R CA -1.730 54.563 56.100 0.322 0.000 0.931 315 R CB 1.334 31.717 30.300 0.138 0.000 1.206 315 R HN 0.334 nan 8.270 nan 0.000 0.474 316 P HA -0.204 nan 4.420 nan 0.000 0.216 316 P C 0.851 178.206 177.300 0.093 0.000 1.150 316 P CA 1.482 64.574 63.100 -0.014 0.000 0.843 316 P CB 0.185 31.723 31.700 -0.270 0.000 0.787 317 S N -1.831 113.906 115.700 0.062 0.000 2.595 317 S HA -0.087 4.383 4.470 0.000 0.000 0.235 317 S C 1.099 175.735 174.600 0.060 0.000 0.974 317 S CA 0.842 59.069 58.200 0.046 0.000 0.942 317 S CB -0.933 62.283 63.200 0.027 0.000 0.766 317 S HN 0.085 nan 8.310 nan 0.000 0.536 318 D N 1.191 121.650 120.400 0.099 0.000 2.319 318 D HA 0.312 4.952 4.640 0.000 0.000 0.230 318 D C -0.077 176.259 176.300 0.061 0.000 1.094 318 D CA 0.123 54.166 54.000 0.071 0.000 0.856 318 D CB 0.003 40.843 40.800 0.068 0.000 0.915 318 D HN 0.439 nan 8.370 nan 0.000 0.517 319 L N 1.121 122.388 121.223 0.073 0.000 2.322 319 L HA 0.396 4.736 4.340 0.000 0.000 0.279 319 L C 0.700 177.584 176.870 0.024 0.000 1.036 319 L CA -1.262 53.609 54.840 0.052 0.000 0.807 319 L CB 1.772 43.877 42.059 0.077 0.000 1.226 319 L HN -0.027 nan 8.230 nan 0.000 0.433 320 I N -0.089 120.486 120.570 0.008 0.000 2.906 320 I HA -0.030 4.140 4.170 0.000 0.000 0.301 320 I C -1.719 174.395 176.117 -0.003 0.000 1.221 320 I CA -1.098 60.201 61.300 -0.002 0.000 1.435 320 I CB -0.078 37.915 38.000 -0.011 0.000 1.345 320 I HN 0.470 nan 8.210 nan 0.000 0.558 321 P HA -0.176 nan 4.420 nan 0.000 0.218 321 P C 0.440 177.734 177.300 -0.011 0.000 1.146 321 P CA 1.480 64.578 63.100 -0.005 0.000 0.813 321 P CB 0.030 31.728 31.700 -0.004 0.000 0.778 322 E N -0.938 119.254 120.200 -0.014 0.000 2.322 322 E HA 0.143 4.493 4.350 0.000 0.000 0.195 322 E C 0.953 177.536 176.600 -0.029 0.000 1.198 322 E CA 0.086 56.474 56.400 -0.020 0.000 1.132 322 E CB -0.488 29.200 29.700 -0.020 0.000 1.213 322 E HN 0.279 nan 8.360 nan 0.000 0.450 323 L N -1.420 119.787 121.223 -0.027 0.000 4.639 323 L HA 0.009 4.349 4.340 0.000 0.000 0.462 323 L C 1.119 177.973 176.870 -0.026 0.000 1.019 323 L CA 0.181 54.999 54.840 -0.037 0.000 1.733 323 L CB 0.352 42.384 42.059 -0.046 0.000 1.673 323 L HN -0.058 nan 8.230 nan 0.000 0.613 324 Q N -0.220 119.570 119.800 -0.016 0.000 2.302 324 Q HA 0.143 4.483 4.340 0.000 0.000 0.202 324 Q C 1.605 177.597 176.000 -0.014 0.000 0.936 324 Q CA 1.055 56.851 55.803 -0.012 0.000 0.886 324 Q CB 0.297 29.030 28.738 -0.007 0.000 0.986 324 Q HN 0.585 nan 8.270 nan 0.000 0.487 325 G N 0.051 108.843 108.800 -0.013 0.000 3.088 325 G HA2 -0.048 3.912 3.960 0.000 0.000 0.212 325 G HA3 -0.048 3.912 3.960 0.000 0.000 0.212 325 G C 0.886 175.782 174.900 -0.008 0.000 1.173 325 G CA -0.159 44.936 45.100 -0.009 0.000 0.779 325 G HN -0.007 nan 8.290 nan 0.000 0.540 326 R N 0.063 120.555 120.500 -0.014 0.000 2.652 326 R HA 0.391 4.731 4.340 0.000 0.000 0.372 326 R C -0.174 176.125 176.300 -0.001 0.000 1.104 326 R CA -0.161 55.931 56.100 -0.013 0.000 1.072 326 R CB 0.119 30.394 30.300 -0.041 0.000 1.367 326 R HN 0.289 nan 8.270 nan 0.000 0.577 327 L N 0.125 121.351 121.223 0.004 0.000 2.625 327 L HA 0.256 4.596 4.340 0.000 0.000 0.295 327 L C -1.947 174.928 176.870 0.008 0.000 1.368 327 L CA -0.923 53.925 54.840 0.014 0.000 0.685 327 L CB 2.067 44.126 42.059 0.000 0.000 1.012 327 L HN -0.174 nan 8.230 nan 0.000 0.523 328 P HA -0.118 nan 4.420 nan 0.000 0.217 328 P C 0.522 177.826 177.300 0.007 0.000 1.148 328 P CA 1.291 64.397 63.100 0.009 0.000 0.828 328 P CB 0.265 31.975 31.700 0.016 0.000 0.783 329 I N 0.731 121.312 120.570 0.018 0.000 2.379 329 I HA 0.090 4.260 4.170 0.000 0.000 0.290 329 I C 0.635 176.753 176.117 0.002 0.000 1.063 329 I CA -0.270 61.040 61.300 0.017 0.000 1.351 329 I CB 0.424 38.445 38.000 0.035 0.000 1.410 329 I HN -0.196 nan 8.210 nan 0.000 0.505 330 R N 6.215 126.708 120.500 -0.012 0.000 2.272 330 R HA 0.438 4.778 4.340 0.000 0.000 0.323 330 R C -0.981 175.307 176.300 -0.021 0.000 1.002 330 R CA -0.603 55.476 56.100 -0.035 0.000 0.900 330 R CB 1.806 32.074 30.300 -0.054 0.000 1.151 330 R HN 0.396 nan 8.270 nan 0.000 0.507 331 V N 2.367 122.275 119.914 -0.011 0.000 2.495 331 V HA 0.341 4.461 4.120 0.000 0.000 0.298 331 V C -0.480 175.615 176.094 0.003 0.000 1.031 331 V CA -0.674 61.629 62.300 0.005 0.000 0.871 331 V CB 1.953 33.792 31.823 0.027 0.000 0.988 331 V HN 0.714 nan 8.190 nan 0.000 0.432 332 E N 6.126 126.329 120.200 0.005 0.000 2.092 332 E HA 0.485 4.835 4.350 0.000 0.000 0.271 332 E C -0.948 175.669 176.600 0.029 0.000 0.919 332 E CA -0.589 55.818 56.400 0.011 0.000 0.760 332 E CB 1.147 30.848 29.700 0.002 0.000 1.106 332 E HN 0.745 nan 8.360 nan 0.000 0.408 333 L N 3.028 124.278 121.223 0.044 0.000 2.399 333 L HA 0.411 4.751 4.340 0.000 0.000 0.266 333 L C 0.901 177.803 176.870 0.053 0.000 1.114 333 L CA -0.782 54.089 54.840 0.052 0.000 0.804 333 L CB 0.890 42.989 42.059 0.067 0.000 1.146 333 L HN 0.560 nan 8.230 nan 0.000 0.451 334 T N -0.912 113.673 114.554 0.051 0.000 2.912 334 T HA 0.700 5.050 4.350 0.000 0.000 0.280 334 T C 0.118 174.859 174.700 0.069 0.000 0.989 334 T CA -0.624 61.508 62.100 0.053 0.000 0.995 334 T CB 1.783 70.676 68.868 0.041 0.000 1.077 334 T HN 0.722 nan 8.240 nan 0.000 0.531 335 A N 1.085 123.950 122.820 0.075 0.000 2.280 335 A HA 0.659 4.979 4.320 0.000 0.000 0.268 335 A C 0.142 177.790 177.584 0.107 0.000 1.111 335 A CA -0.939 51.159 52.037 0.101 0.000 0.814 335 A CB -0.143 18.919 19.000 0.104 0.000 1.093 335 A HN 0.879 nan 8.150 nan 0.000 0.498 336 L N 1.799 123.121 121.223 0.165 0.000 2.257 336 L HA 0.348 4.688 4.340 0.000 0.000 0.290 336 L C 0.936 177.820 176.870 0.022 0.000 1.044 336 L CA -0.456 54.503 54.840 0.200 0.000 0.810 336 L CB 0.963 43.319 42.059 0.494 0.000 1.193 336 L HN 0.896 nan 8.230 nan 0.000 0.425 337 S N 2.642 118.272 115.700 -0.118 0.000 2.549 337 S HA 0.421 4.891 4.470 0.000 0.000 0.260 337 S C 1.310 175.470 174.600 -0.732 0.000 1.217 337 S CA 0.036 57.944 58.200 -0.486 0.000 1.001 337 S CB 0.999 64.015 63.200 -0.306 0.000 1.059 337 S HN 0.615 nan 8.310 nan 0.000 0.537 338 A N 0.490 122.765 122.820 -0.908 0.000 1.872 338 A HA 0.284 4.604 4.320 0.000 0.000 0.214 338 A C 2.414 179.869 177.584 -0.215 0.000 1.187 338 A CA 1.620 53.283 52.037 -0.623 0.000 0.614 338 A CB -1.747 16.970 19.000 -0.472 0.000 0.826 338 A HN 1.245 nan 8.150 nan 0.000 0.442 339 A N 0.135 122.854 122.820 -0.169 0.000 1.930 339 A HA -0.137 4.183 4.320 0.000 0.000 0.217 339 A C 1.641 179.216 177.584 -0.015 0.000 1.175 339 A CA 1.817 53.813 52.037 -0.069 0.000 0.627 339 A CB -0.555 18.406 19.000 -0.065 0.000 0.815 339 A HN 0.433 nan 8.150 nan 0.000 0.443 340 D N -1.160 119.237 120.400 -0.004 0.000 2.264 340 D HA -0.070 4.570 4.640 0.000 0.000 0.208 340 D C 1.194 177.581 176.300 0.145 0.000 0.966 340 D CA 0.825 54.862 54.000 0.061 0.000 0.864 340 D CB -0.294 40.551 40.800 0.076 0.000 0.933 340 D HN 0.444 nan 8.370 nan 0.000 0.499 341 F N 0.831 120.727 119.950 -0.090 0.000 2.512 341 F HA 0.092 4.619 4.527 -0.000 0.000 0.296 341 F C 2.240 178.013 175.800 -0.045 0.000 1.110 341 F CA 0.289 58.257 58.000 -0.053 0.000 1.446 341 F CB 0.109 39.081 39.000 -0.046 0.000 1.092 341 F HN -0.073 nan 8.300 nan 0.000 0.554 342 E N 0.095 120.355 120.200 0.101 0.000 2.046 342 E HA -0.155 4.195 4.350 0.000 0.000 0.190 342 E C 2.281 178.881 176.600 -0.001 0.000 0.982 342 E CA 0.919 57.339 56.400 0.033 0.000 0.800 342 E CB 0.138 29.846 29.700 0.014 0.000 0.756 342 E HN 0.306 nan 8.360 nan 0.000 0.449 343 R N 0.205 120.702 120.500 -0.005 0.000 2.073 343 R HA -0.006 4.334 4.340 0.000 0.000 0.229 343 R C 2.453 178.729 176.300 -0.041 0.000 1.120 343 R CA 1.227 57.314 56.100 -0.022 0.000 0.967 343 R CB -0.286 30.002 30.300 -0.021 0.000 0.862 343 R HN 0.247 nan 8.270 nan 0.000 0.436 344 I N 0.990 121.522 120.570 -0.062 0.000 2.657 344 I HA -0.225 3.945 4.170 0.000 0.000 0.261 344 I C 1.780 177.849 176.117 -0.080 0.000 1.212 344 I CA 0.614 61.858 61.300 -0.094 0.000 1.453 344 I CB -0.073 37.815 38.000 -0.186 0.000 1.092 344 I HN 0.128 nan 8.210 nan 0.000 0.452 345 L N 0.040 121.224 121.223 -0.065 0.000 2.418 345 L HA -0.067 4.273 4.340 0.000 0.000 0.218 345 L C 2.121 178.989 176.870 -0.002 0.000 1.125 345 L CA 1.814 56.630 54.840 -0.041 0.000 0.835 345 L CB -0.400 41.626 42.059 -0.055 0.000 0.953 345 L HN 0.422 nan 8.230 nan 0.000 0.454 346 T N -6.540 108.011 114.554 -0.006 0.000 3.321 346 T HA 0.057 4.407 4.350 0.000 0.000 0.251 346 T C 1.496 176.183 174.700 -0.022 0.000 0.999 346 T CA 0.202 62.309 62.100 0.013 0.000 1.186 346 T CB -0.398 68.484 68.868 0.024 0.000 1.163 346 T HN 0.138 nan 8.240 nan 0.000 0.399 347 E N 2.353 122.524 120.200 -0.049 0.000 2.108 347 E HA -0.072 4.278 4.350 0.000 0.000 0.203 347 E C -1.517 174.983 176.600 -0.167 0.000 1.022 347 E CA 1.062 57.403 56.400 -0.099 0.000 0.823 347 E CB -1.618 28.029 29.700 -0.088 0.000 0.744 347 E HN 0.448 nan 8.360 nan 0.000 0.456 348 P HA -0.031 nan 4.420 nan 0.000 0.268 348 P C -0.452 176.768 177.300 -0.134 0.000 1.205 348 P CA 0.400 63.412 63.100 -0.147 0.000 0.771 348 P CB 0.380 32.052 31.700 -0.046 0.000 0.858 349 H N 2.485 121.470 119.070 -0.143 0.000 2.928 349 H HA 0.148 4.704 4.556 0.000 0.000 0.338 349 H C 1.163 176.478 175.328 -0.022 0.000 1.047 349 H CA 1.186 57.172 56.048 -0.103 0.000 1.435 349 H CB -0.020 29.641 29.762 -0.168 0.000 1.428 349 H HN 0.652 nan 8.280 nan 0.000 0.590 350 A N 2.852 125.752 122.820 0.132 0.000 2.930 350 A HA -0.216 4.104 4.320 0.000 0.000 0.273 350 A C 1.061 178.683 177.584 0.064 0.000 1.435 350 A CA 0.738 52.822 52.037 0.078 0.000 0.780 350 A CB -2.269 16.773 19.000 0.069 0.000 1.034 350 A HN 0.802 nan 8.150 nan 0.000 0.562 351 S N -1.137 114.601 115.700 0.064 0.000 2.589 351 S HA 0.548 5.018 4.470 0.000 0.000 0.265 351 S C 1.323 175.982 174.600 0.098 0.000 1.342 351 S CA -0.116 58.121 58.200 0.063 0.000 1.005 351 S CB 0.673 63.900 63.200 0.045 0.000 0.909 351 S HN 0.749 nan 8.310 nan 0.000 0.555 352 L N 1.019 122.313 121.223 0.117 0.000 2.127 352 L HA -0.135 4.205 4.340 0.000 0.000 0.211 352 L C 3.025 180.099 176.870 0.339 0.000 1.089 352 L CA 1.668 56.633 54.840 0.209 0.000 0.757 352 L CB -1.296 40.874 42.059 0.185 0.000 0.899 352 L HN 1.037 nan 8.230 nan 0.000 0.434 353 T N -3.394 111.324 114.554 0.273 0.000 2.777 353 T HA -0.180 4.170 4.350 0.000 0.000 0.266 353 T C 1.588 176.532 174.700 0.406 0.000 1.040 353 T CA 1.188 63.585 62.100 0.496 0.000 1.141 353 T CB -0.233 68.867 68.868 0.386 0.000 0.868 353 T HN 0.407 nan 8.240 nan 0.000 0.444 354 E N 1.200 121.532 120.200 0.221 0.000 2.051 354 E HA -0.077 4.273 4.350 0.000 0.000 0.189 354 E C 2.668 179.325 176.600 0.094 0.000 0.979 354 E CA 0.789 57.264 56.400 0.126 0.000 0.803 354 E CB -0.182 29.569 29.700 0.085 0.000 0.761 354 E HN 0.599 nan 8.360 nan 0.000 0.451 355 Q N -0.178 119.670 119.800 0.080 0.000 2.197 355 Q HA -0.197 4.143 4.340 0.000 0.000 0.207 355 Q C 1.645 177.581 176.000 -0.105 0.000 0.984 355 Q CA 1.421 57.202 55.803 -0.037 0.000 0.869 355 Q CB -0.110 28.567 28.738 -0.102 0.000 0.906 355 Q HN 0.389 nan 8.270 nan 0.000 0.426 356 Y N 0.093 120.449 120.300 0.093 0.000 2.448 356 Y HA -0.009 4.541 4.550 0.000 0.000 0.289 356 Y C 2.213 178.118 175.900 0.008 0.000 1.114 356 Y CA 0.626 58.781 58.100 0.093 0.000 1.235 356 Y CB 0.264 38.858 38.460 0.223 0.000 1.045 356 Y HN -0.074 nan 8.280 nan 0.000 0.554 357 K N -0.129 120.329 120.400 0.097 0.000 2.097 357 K HA -0.125 4.195 4.320 0.000 0.000 0.205 357 K C 2.151 178.738 176.600 -0.021 0.000 1.050 357 K CA 1.067 57.328 56.287 -0.044 0.000 0.938 357 K CB -0.089 32.375 32.500 -0.059 0.000 0.718 357 K HN 0.272 nan 8.250 nan 0.000 0.442 358 A N 0.712 123.527 122.820 -0.008 0.000 1.878 358 A HA -0.008 4.312 4.320 0.000 0.000 0.213 358 A C 1.920 179.486 177.584 -0.030 0.000 1.192 358 A CA 0.665 52.688 52.037 -0.022 0.000 0.619 358 A CB -0.444 18.541 19.000 -0.024 0.000 0.837 358 A HN 0.218 nan 8.150 nan 0.000 0.446 359 L N -0.595 120.597 121.223 -0.052 0.000 2.353 359 L HA -0.091 4.249 4.340 0.000 0.000 0.220 359 L C 1.980 178.844 176.870 -0.011 0.000 1.133 359 L CA 0.609 55.413 54.840 -0.061 0.000 0.798 359 L CB -0.174 41.793 42.059 -0.152 0.000 0.922 359 L HN 0.372 nan 8.230 nan 0.000 0.445 360 M N -2.081 117.529 119.600 0.016 0.000 2.337 360 M HA 0.153 4.633 4.480 0.000 0.000 0.256 360 M C 2.073 178.374 176.300 0.003 0.000 1.075 360 M CA 0.423 55.742 55.300 0.033 0.000 1.024 360 M CB -0.158 32.484 32.600 0.069 0.000 1.429 360 M HN 0.146 nan 8.290 nan 0.000 0.497 361 A N -0.031 122.782 122.820 -0.011 0.000 2.021 361 A HA -0.001 4.319 4.320 0.000 0.000 0.216 361 A C 2.059 179.634 177.584 -0.016 0.000 1.163 361 A CA 1.358 53.384 52.037 -0.019 0.000 0.676 361 A CB -0.640 18.346 19.000 -0.024 0.000 0.818 361 A HN 0.379 nan 8.150 nan 0.000 0.453 362 T N 0.426 114.971 114.554 -0.015 0.000 2.962 362 T HA -0.060 4.290 4.350 0.000 0.000 0.270 362 T C 1.392 176.085 174.700 -0.012 0.000 1.088 362 T CA 1.214 63.305 62.100 -0.015 0.000 1.127 362 T CB -0.108 68.750 68.868 -0.016 0.000 0.883 362 T HN 0.471 nan 8.240 nan 0.000 0.493 363 E N 0.455 120.650 120.200 -0.008 0.000 2.435 363 E HA 0.136 4.486 4.350 0.000 0.000 0.195 363 E C 1.649 178.241 176.600 -0.013 0.000 1.029 363 E CA 0.463 56.858 56.400 -0.008 0.000 0.865 363 E CB 0.009 29.710 29.700 0.000 0.000 0.833 363 E HN 0.585 nan 8.360 nan 0.000 0.510 364 G N 0.838 109.629 108.800 -0.014 0.000 2.131 364 G HA2 -0.235 3.725 3.960 0.000 0.000 0.223 364 G HA3 -0.235 3.725 3.960 0.000 0.000 0.223 364 G C 0.153 175.042 174.900 -0.018 0.000 0.990 364 G CA 0.263 45.353 45.100 -0.017 0.000 0.671 364 G HN 0.129 nan 8.290 nan 0.000 0.521 365 V N 0.454 120.358 119.914 -0.017 0.000 2.628 365 V HA 0.553 4.673 4.120 0.000 0.000 0.306 365 V C 0.339 176.414 176.094 -0.031 0.000 1.045 365 V CA -0.949 61.339 62.300 -0.020 0.000 0.905 365 V CB 1.917 33.733 31.823 -0.011 0.000 0.997 365 V HN 0.398 nan 8.190 nan 0.000 0.436 366 N N 3.191 121.866 118.700 -0.041 0.000 2.417 366 N HA 0.755 5.495 4.740 0.000 0.000 0.300 366 N C -1.228 174.233 175.510 -0.083 0.000 1.102 366 N CA -0.645 52.370 53.050 -0.059 0.000 0.886 366 N CB 1.645 40.102 38.487 -0.051 0.000 1.203 366 N HN 0.772 nan 8.380 nan 0.000 0.496 367 I N -0.419 120.068 120.570 -0.139 0.000 2.607 367 I HA 0.589 4.759 4.170 0.000 0.000 0.290 367 I C -1.011 174.931 176.117 -0.292 0.000 1.129 367 I CA -1.097 60.079 61.300 -0.207 0.000 1.042 367 I CB 1.941 39.772 38.000 -0.281 0.000 1.242 367 I HN 0.367 nan 8.210 nan 0.000 0.421 368 A N 6.097 128.813 122.820 -0.175 0.000 2.276 368 A HA 0.694 5.014 4.320 0.000 0.000 0.316 368 A C -1.008 176.607 177.584 0.052 0.000 1.229 368 A CA -0.366 51.617 52.037 -0.088 0.000 0.851 368 A CB 0.282 19.277 19.000 -0.008 0.000 1.165 368 A HN 0.759 nan 8.150 nan 0.000 0.513 369 F N 2.917 122.895 119.950 0.046 0.000 2.318 369 F HA 0.161 4.688 4.527 -0.000 0.000 0.356 369 F C 1.431 177.253 175.800 0.036 0.000 1.109 369 F CA -0.557 57.470 58.000 0.046 0.000 1.234 369 F CB 1.128 40.154 39.000 0.043 0.000 1.545 369 F HN 0.694 nan 8.300 nan 0.000 0.534 370 T N 0.274 114.963 114.554 0.225 0.000 2.791 370 T HA -0.068 4.282 4.350 0.000 0.000 0.323 370 T C 1.666 176.425 174.700 0.098 0.000 1.082 370 T CA 0.410 62.587 62.100 0.128 0.000 1.084 370 T CB 1.074 70.001 68.868 0.099 0.000 0.992 370 T HN 0.708 nan 8.240 nan 0.000 0.547 371 T N 0.260 114.853 114.554 0.065 0.000 2.857 371 T HA -0.093 4.257 4.350 0.000 0.000 0.266 371 T C 1.432 176.149 174.700 0.029 0.000 1.048 371 T CA 1.246 63.371 62.100 0.042 0.000 1.139 371 T CB -0.415 68.472 68.868 0.032 0.000 0.874 371 T HN 0.815 nan 8.240 nan 0.000 0.455 372 D N 2.088 122.507 120.400 0.032 0.000 2.378 372 D HA 0.131 4.771 4.640 0.000 0.000 0.222 372 D C 1.685 177.998 176.300 0.022 0.000 0.980 372 D CA 0.791 54.806 54.000 0.025 0.000 0.907 372 D CB -0.406 40.411 40.800 0.028 0.000 0.899 372 D HN 0.611 nan 8.370 nan 0.000 0.527 373 A N -0.049 122.787 122.820 0.027 0.000 2.303 373 A HA 0.299 4.619 4.320 0.000 0.000 0.217 373 A C 2.016 179.576 177.584 -0.039 0.000 1.205 373 A CA -0.036 52.007 52.037 0.011 0.000 0.875 373 A CB 0.233 19.264 19.000 0.051 0.000 0.910 373 A HN 0.149 nan 8.150 nan 0.000 0.501 374 V N -0.109 119.786 119.914 -0.031 0.000 2.725 374 V HA -0.082 4.038 4.120 0.000 0.000 0.247 374 V C 2.239 178.316 176.094 -0.028 0.000 1.058 374 V CA 1.620 63.885 62.300 -0.059 0.000 1.080 374 V CB -0.335 31.468 31.823 -0.033 0.000 0.713 374 V HN 0.459 nan 8.190 nan 0.000 0.465 375 K N 0.497 120.891 120.400 -0.010 0.000 2.057 375 K HA -0.078 4.242 4.320 0.000 0.000 0.206 375 K C 1.688 178.289 176.600 0.002 0.000 1.050 375 K CA 1.022 57.308 56.287 -0.001 0.000 0.935 375 K CB -0.095 32.406 32.500 0.001 0.000 0.715 375 K HN 0.340 nan 8.250 nan 0.000 0.439 376 K N 0.522 120.919 120.400 -0.006 0.000 2.591 376 K HA 0.066 4.386 4.320 0.000 0.000 0.197 376 K C 1.098 177.687 176.600 -0.018 0.000 1.026 376 K CA 0.388 56.671 56.287 -0.007 0.000 1.127 376 K CB 0.249 32.743 32.500 -0.009 0.000 0.871 376 K HN 0.207 nan 8.250 nan 0.000 0.507 377 I N -1.419 119.141 120.570 -0.016 0.000 4.624 377 I HA 0.027 4.197 4.170 0.000 0.000 0.327 377 I C 1.712 177.865 176.117 0.060 0.000 1.295 377 I CA 0.191 61.479 61.300 -0.020 0.000 1.267 377 I CB 0.600 38.541 38.000 -0.099 0.000 1.249 377 I HN 0.003 nan 8.210 nan 0.000 0.440 378 A N 0.251 123.120 122.820 0.082 0.000 1.956 378 A HA 0.010 4.330 4.320 0.000 0.000 0.212 378 A C 1.740 179.404 177.584 0.133 0.000 1.188 378 A CA 0.702 52.852 52.037 0.190 0.000 0.675 378 A CB -0.111 18.977 19.000 0.147 0.000 0.845 378 A HN 0.299 nan 8.150 nan 0.000 0.455 379 E N -0.472 119.770 120.200 0.070 0.000 2.349 379 E HA 0.471 4.821 4.350 0.000 0.000 0.201 379 E C 0.435 177.083 176.600 0.080 0.000 1.087 379 E CA 0.272 56.718 56.400 0.077 0.000 1.128 379 E CB -0.032 29.691 29.700 0.038 0.000 1.188 379 E HN 0.480 nan 8.360 nan 0.000 0.445 380 A N -0.588 122.278 122.820 0.077 0.000 2.664 380 A HA 0.441 4.761 4.320 0.000 0.000 0.222 380 A C 1.327 178.939 177.584 0.047 0.000 1.320 380 A CA 0.441 52.503 52.037 0.041 0.000 1.029 380 A CB 0.551 19.560 19.000 0.015 0.000 1.318 380 A HN 0.249 nan 8.150 nan 0.000 0.589 381 A N -1.544 121.335 122.820 0.099 0.000 2.324 381 A HA 0.476 4.796 4.320 0.000 0.000 0.220 381 A C 1.322 178.934 177.584 0.046 0.000 1.209 381 A CA 0.627 52.743 52.037 0.131 0.000 0.918 381 A CB -0.325 18.853 19.000 0.296 0.000 0.959 381 A HN 0.582 nan 8.150 nan 0.000 0.507 382 F N 0.808 120.627 119.950 -0.217 0.000 2.374 382 F HA 0.173 4.700 4.527 -0.000 0.000 0.291 382 F C 1.964 177.645 175.800 -0.197 0.000 1.084 382 F CA 1.082 58.858 58.000 -0.374 0.000 1.413 382 F CB -0.016 38.746 39.000 -0.396 0.000 1.099 382 F HN 0.182 nan 8.300 nan 0.000 0.534 383 R N 0.566 120.981 120.500 -0.142 0.000 2.159 383 R HA -0.091 4.249 4.340 0.000 0.000 0.237 383 R C 1.548 177.725 176.300 -0.204 0.000 1.131 383 R CA 1.957 57.940 56.100 -0.195 0.000 0.982 383 R CB -1.039 29.223 30.300 -0.063 0.000 0.868 383 R HN 0.279 nan 8.270 nan 0.000 0.453 384 V N 0.252 120.078 119.914 -0.146 0.000 3.052 384 V HA 0.021 4.141 4.120 0.000 0.000 0.254 384 V C 1.391 177.405 176.094 -0.133 0.000 1.100 384 V CA 1.477 63.712 62.300 -0.107 0.000 1.112 384 V CB -0.465 31.332 31.823 -0.043 0.000 0.738 384 V HN 0.424 nan 8.190 nan 0.000 0.469 385 N N -0.066 118.512 118.700 -0.204 0.000 2.422 385 N HA -0.033 4.707 4.740 0.000 0.000 0.181 385 N C 1.384 176.740 175.510 -0.257 0.000 1.080 385 N CA 0.189 53.127 53.050 -0.187 0.000 0.893 385 N CB 0.304 38.692 38.487 -0.164 0.000 0.973 385 N HN 0.467 nan 8.380 nan 0.000 0.456 386 E N 0.626 120.605 120.200 -0.369 0.000 2.585 386 E HA 0.107 4.457 4.350 0.000 0.000 0.206 386 E C -0.113 176.359 176.600 -0.215 0.000 1.007 386 E CA 0.080 56.276 56.400 -0.339 0.000 1.028 386 E CB 0.294 29.678 29.700 -0.528 0.000 1.087 386 E HN 0.112 nan 8.360 nan 0.000 0.455 387 K N -0.716 119.587 120.400 -0.162 0.000 2.614 387 K HA 0.162 4.482 4.320 0.000 0.000 0.198 387 K C -0.617 175.935 176.600 -0.080 0.000 1.338 387 K CA 0.075 56.295 56.287 -0.111 0.000 1.066 387 K CB 1.710 34.146 32.500 -0.107 0.000 1.119 387 K HN -0.057 nan 8.250 nan 0.000 0.609 388 T N -0.064 114.444 114.554 -0.076 0.000 2.649 388 T HA 0.163 4.513 4.350 0.000 0.000 0.305 388 T C -1.385 173.290 174.700 -0.042 0.000 1.409 388 T CA -0.993 61.079 62.100 -0.048 0.000 1.021 388 T CB 1.246 70.092 68.868 -0.037 0.000 1.726 388 T HN -0.155 nan 8.240 nan 0.000 0.475 389 E N 2.228 122.415 120.200 -0.022 0.000 2.413 389 E HA 0.111 4.461 4.350 0.000 0.000 0.263 389 E C 0.133 176.726 176.600 -0.012 0.000 1.015 389 E CA 0.122 56.515 56.400 -0.012 0.000 0.916 389 E CB 0.124 29.825 29.700 0.001 0.000 0.947 389 E HN 0.483 nan 8.360 nan 0.000 0.440 390 N N 3.824 122.521 118.700 -0.006 0.000 2.868 390 N HA 0.048 4.788 4.740 0.000 0.000 0.252 390 N C 0.592 176.128 175.510 0.043 0.000 1.130 390 N CA -0.183 52.871 53.050 0.007 0.000 1.026 390 N CB 0.055 38.546 38.487 0.005 0.000 1.335 390 N HN 0.532 nan 8.380 nan 0.000 0.516 391 I N -0.212 120.387 120.570 0.050 0.000 3.083 391 I HA 0.173 4.343 4.170 0.000 0.000 0.273 391 I C 1.161 177.332 176.117 0.088 0.000 1.297 391 I CA 0.156 61.491 61.300 0.058 0.000 1.452 391 I CB -0.739 37.287 38.000 0.044 0.000 1.078 391 I HN 0.485 nan 8.210 nan 0.000 0.484 392 G N 1.482 110.373 108.800 0.151 0.000 2.512 392 G HA2 -0.293 3.667 3.960 0.000 0.000 0.240 392 G HA3 -0.293 3.667 3.960 0.000 0.000 0.240 392 G C 0.742 175.836 174.900 0.325 0.000 1.246 392 G CA 0.483 45.726 45.100 0.238 0.000 0.919 392 G HN 0.540 nan 8.290 nan 0.000 0.577 393 A N -0.352 122.527 122.820 0.099 0.000 1.940 393 A HA -0.033 4.287 4.320 0.000 0.000 0.219 393 A C 2.296 179.717 177.584 -0.271 0.000 1.176 393 A CA 2.319 54.196 52.037 -0.267 0.000 0.631 393 A CB -0.464 18.360 19.000 -0.294 0.000 0.814 393 A HN 0.759 nan 8.150 nan 0.000 0.446 394 R N -1.123 119.244 120.500 -0.222 0.000 2.355 394 R HA -0.141 4.199 4.340 0.000 0.000 0.219 394 R C 2.088 178.283 176.300 -0.175 0.000 1.107 394 R CA 1.176 57.062 56.100 -0.358 0.000 1.021 394 R CB -0.227 29.969 30.300 -0.173 0.000 0.852 394 R HN 0.472 nan 8.270 nan 0.000 0.475 395 R N 1.033 121.529 120.500 -0.007 0.000 2.115 395 R HA -0.024 4.316 4.340 0.000 0.000 0.226 395 R C 1.693 178.056 176.300 0.104 0.000 1.100 395 R CA 1.145 57.306 56.100 0.102 0.000 0.980 395 R CB -0.357 30.084 30.300 0.236 0.000 0.875 395 R HN 0.190 nan 8.270 nan 0.000 0.445 396 L N -0.601 120.654 121.223 0.053 0.000 2.046 396 L HA -0.200 4.140 4.340 0.000 0.000 0.208 396 L C 2.242 179.210 176.870 0.162 0.000 1.077 396 L CA 1.876 56.759 54.840 0.072 0.000 0.747 396 L CB -0.600 41.435 42.059 -0.041 0.000 0.896 396 L HN 0.422 nan 8.230 nan 0.000 0.432 397 H N -0.912 118.179 119.070 0.035 0.000 2.352 397 H HA -0.157 4.399 4.556 -0.000 0.000 0.299 397 H C 2.384 177.748 175.328 0.059 0.000 1.097 397 H CA 1.583 57.669 56.048 0.064 0.000 1.311 397 H CB -0.086 29.715 29.762 0.065 0.000 1.377 397 H HN 0.467 nan 8.280 nan 0.000 0.504 398 T N -1.177 113.480 114.554 0.172 0.000 2.995 398 T HA -0.041 4.309 4.350 0.000 0.000 0.269 398 T C 2.096 176.832 174.700 0.059 0.000 1.091 398 T CA 0.790 62.951 62.100 0.101 0.000 1.128 398 T CB -0.545 68.368 68.868 0.074 0.000 0.891 398 T HN 0.052 nan 8.240 nan 0.000 0.492 399 V N 1.235 121.183 119.914 0.056 0.000 2.302 399 V HA -0.024 4.096 4.120 0.000 0.000 0.243 399 V C 2.817 178.889 176.094 -0.038 0.000 1.036 399 V CA 1.181 63.489 62.300 0.012 0.000 1.020 399 V CB -0.551 31.287 31.823 0.027 0.000 0.657 399 V HN 0.333 nan 8.190 nan 0.000 0.453 400 M N 0.057 119.632 119.600 -0.042 0.000 2.080 400 M HA -0.185 4.295 4.480 0.000 0.000 0.260 400 M C 2.231 178.426 176.300 -0.175 0.000 1.068 400 M CA 1.790 56.992 55.300 -0.163 0.000 1.109 400 M CB -1.292 31.214 32.600 -0.156 0.000 1.342 400 M HN 0.399 nan 8.290 nan 0.000 0.405 401 E N 0.221 120.404 120.200 -0.029 0.000 2.267 401 E HA -0.219 4.131 4.350 0.000 0.000 0.197 401 E C 1.937 178.532 176.600 -0.009 0.000 0.998 401 E CA 1.248 57.664 56.400 0.027 0.000 0.830 401 E CB -0.076 29.679 29.700 0.092 0.000 0.751 401 E HN 0.217 nan 8.360 nan 0.000 0.491 402 R N -0.653 119.825 120.500 -0.037 0.000 2.189 402 R HA 0.115 4.455 4.340 0.000 0.000 0.203 402 R C 1.847 178.098 176.300 -0.082 0.000 1.012 402 R CA 0.556 56.630 56.100 -0.043 0.000 1.015 402 R CB -0.482 29.796 30.300 -0.037 0.000 0.938 402 R HN 0.319 nan 8.270 nan 0.000 0.472 403 L N -0.198 120.946 121.223 -0.130 0.000 2.049 403 L HA 0.163 4.503 4.340 0.000 0.000 0.203 403 L C 0.950 177.730 176.870 -0.149 0.000 1.074 403 L CA 1.590 56.313 54.840 -0.195 0.000 0.749 403 L CB -0.263 41.652 42.059 -0.240 0.000 0.907 403 L HN 0.105 nan 8.230 nan 0.000 0.439 404 M N 0.186 119.688 119.600 -0.163 0.000 2.888 404 M HA 0.064 4.544 4.480 0.000 0.000 0.216 404 M C 0.675 176.997 176.300 0.036 0.000 1.291 404 M CA 0.320 55.571 55.300 -0.082 0.000 1.105 404 M CB -1.184 31.210 32.600 -0.344 0.000 1.581 404 M HN 0.289 nan 8.290 nan 0.000 0.439 405 D N 0.818 121.236 120.400 0.030 0.000 2.338 405 D HA -0.034 4.606 4.640 0.000 0.000 0.224 405 D C 1.807 178.170 176.300 0.105 0.000 0.967 405 D CA 1.002 55.037 54.000 0.058 0.000 0.896 405 D CB 0.420 41.227 40.800 0.012 0.000 1.028 405 D HN 0.304 nan 8.370 nan 0.000 0.493 406 K N 0.244 120.713 120.400 0.114 0.000 2.057 406 K HA -0.041 4.279 4.320 0.000 0.000 0.206 406 K C 2.306 179.027 176.600 0.203 0.000 1.050 406 K CA 0.837 57.223 56.287 0.166 0.000 0.935 406 K CB -0.090 32.527 32.500 0.195 0.000 0.715 406 K HN 0.215 nan 8.250 nan 0.000 0.439 407 I N -0.256 120.433 120.570 0.198 0.000 2.277 407 I HA -0.220 3.950 4.170 0.000 0.000 0.243 407 I C 2.184 178.405 176.117 0.173 0.000 1.094 407 I CA 1.145 62.552 61.300 0.177 0.000 1.393 407 I CB -0.246 37.864 38.000 0.184 0.000 1.078 407 I HN 0.158 nan 8.210 nan 0.000 0.417 408 S N 0.373 116.190 115.700 0.195 0.000 2.402 408 S HA -0.269 4.201 4.470 0.000 0.000 0.233 408 S C 1.903 176.638 174.600 0.225 0.000 1.030 408 S CA 1.819 60.141 58.200 0.204 0.000 1.003 408 S CB -0.625 62.709 63.200 0.224 0.000 0.813 408 S HN 0.588 nan 8.310 nan 0.000 0.477 409 F N 2.566 122.556 119.950 0.067 0.000 2.094 409 F HA 0.175 4.702 4.527 -0.000 0.000 0.291 409 F C 1.870 177.695 175.800 0.042 0.000 1.109 409 F CA 1.482 59.512 58.000 0.050 0.000 1.221 409 F CB -0.589 38.438 39.000 0.046 0.000 1.014 409 F HN 0.241 nan 8.300 nan 0.000 0.473 410 S N 0.146 115.838 115.700 -0.015 0.000 2.738 410 S HA 0.602 5.072 4.470 0.000 0.000 0.227 410 S C 0.853 175.427 174.600 -0.043 0.000 1.311 410 S CA -0.077 58.040 58.200 -0.139 0.000 1.249 410 S CB 0.068 63.231 63.200 -0.061 0.000 1.030 410 S HN 0.378 nan 8.310 nan 0.000 0.512 411 A N 1.626 124.431 122.820 -0.025 0.000 1.956 411 A HA 0.199 4.519 4.320 0.000 0.000 0.212 411 A C 2.205 179.774 177.584 -0.025 0.000 1.188 411 A CA 0.770 52.808 52.037 0.001 0.000 0.675 411 A CB -0.705 18.316 19.000 0.035 0.000 0.845 411 A HN 0.582 nan 8.150 nan 0.000 0.455 412 S N 0.914 116.585 115.700 -0.049 0.000 2.368 412 S HA -0.107 4.363 4.470 0.000 0.000 0.224 412 S C 0.883 175.449 174.600 -0.056 0.000 1.029 412 S CA 1.340 59.510 58.200 -0.050 0.000 0.988 412 S CB -0.356 62.806 63.200 -0.063 0.000 0.838 412 S HN 0.570 nan 8.310 nan 0.000 0.462 413 D N 0.760 121.113 120.400 -0.078 0.000 2.332 413 D HA 0.137 4.777 4.640 0.000 0.000 0.244 413 D C 0.152 176.424 176.300 -0.047 0.000 1.136 413 D CA 0.483 54.442 54.000 -0.069 0.000 0.884 413 D CB -0.126 40.617 40.800 -0.096 0.000 0.906 413 D HN 0.364 nan 8.370 nan 0.000 0.520 414 M N 0.299 119.876 119.600 -0.037 0.000 3.718 414 M HA 0.102 4.582 4.480 0.000 0.000 0.421 414 M C -0.288 175.997 176.300 -0.024 0.000 1.795 414 M CA -0.683 54.601 55.300 -0.027 0.000 0.603 414 M CB 0.604 33.191 32.600 -0.021 0.000 1.428 414 M HN -0.243 nan 8.290 nan 0.000 0.514 415 N N 1.003 119.688 118.700 -0.025 0.000 2.454 415 N HA 0.274 5.014 4.740 0.000 0.000 0.254 415 N C 0.904 176.401 175.510 -0.021 0.000 1.228 415 N CA 2.015 55.051 53.050 -0.022 0.000 0.900 415 N CB 0.679 39.153 38.487 -0.022 0.000 1.089 415 N HN 0.601 nan 8.380 nan 0.000 0.449 416 G N 1.719 110.507 108.800 -0.020 0.000 2.351 416 G HA2 -0.223 3.737 3.960 0.000 0.000 0.297 416 G HA3 -0.223 3.737 3.960 0.000 0.000 0.297 416 G C -0.789 174.098 174.900 -0.022 0.000 1.054 416 G CA 0.054 45.141 45.100 -0.021 0.000 1.123 416 G HN 0.699 nan 8.290 nan 0.000 0.512 417 Q N -0.553 119.232 119.800 -0.025 0.000 2.315 417 Q HA 0.513 4.853 4.340 0.000 0.000 0.273 417 Q C -0.744 175.235 176.000 -0.034 0.000 1.053 417 Q CA -0.711 55.075 55.803 -0.029 0.000 0.817 417 Q CB 2.145 30.865 28.738 -0.030 0.000 1.326 417 Q HN 0.205 nan 8.270 nan 0.000 0.423 418 T N 1.948 116.480 114.554 -0.037 0.000 2.832 418 T HA 0.312 4.662 4.350 0.000 0.000 0.313 418 T C -0.153 174.517 174.700 -0.050 0.000 1.035 418 T CA -0.335 61.740 62.100 -0.043 0.000 0.950 418 T CB 0.310 69.157 68.868 -0.036 0.000 0.984 418 T HN 0.223 nan 8.240 nan 0.000 0.486 419 V N 4.718 124.597 119.914 -0.058 0.000 2.465 419 V HA 0.290 4.410 4.120 0.000 0.000 0.279 419 V C 0.464 176.524 176.094 -0.056 0.000 1.045 419 V CA -1.038 61.217 62.300 -0.075 0.000 0.938 419 V CB 0.836 32.608 31.823 -0.085 0.000 0.986 419 V HN 0.727 nan 8.190 nan 0.000 0.467 420 N N 4.988 123.654 118.700 -0.056 0.000 2.437 420 N HA 0.389 5.129 4.740 0.000 0.000 0.243 420 N C -0.500 175.045 175.510 0.059 0.000 1.041 420 N CA -0.136 52.915 53.050 0.002 0.000 0.940 420 N CB 1.483 39.970 38.487 -0.000 0.000 1.133 420 N HN 0.586 nan 8.380 nan 0.000 0.506 421 I N 3.237 123.928 120.570 0.201 0.000 2.269 421 I HA 0.043 4.213 4.170 0.000 0.000 0.293 421 I C 0.262 176.561 176.117 0.304 0.000 1.106 421 I CA -0.445 61.108 61.300 0.422 0.000 1.248 421 I CB 0.085 38.459 38.000 0.623 0.000 1.444 421 I HN 0.432 nan 8.210 nan 0.000 0.497 422 D N 4.999 125.545 120.400 0.244 0.000 2.650 422 D HA 0.396 5.036 4.640 0.000 0.000 0.255 422 D C 1.018 177.395 176.300 0.129 0.000 1.135 422 D CA -0.693 53.399 54.000 0.153 0.000 1.099 422 D CB 0.866 41.731 40.800 0.107 0.000 1.273 422 D HN 0.261 nan 8.370 nan 0.000 0.628 423 A N -0.053 122.816 122.820 0.081 0.000 1.917 423 A HA -0.052 4.268 4.320 0.000 0.000 0.219 423 A C 2.132 179.757 177.584 0.068 0.000 1.182 423 A CA 3.083 55.154 52.037 0.056 0.000 0.633 423 A CB -1.394 17.630 19.000 0.040 0.000 0.819 423 A HN 0.709 nan 8.150 nan 0.000 0.448 424 A N -2.094 120.780 122.820 0.089 0.000 1.969 424 A HA -0.074 4.246 4.320 0.000 0.000 0.218 424 A C 2.133 179.815 177.584 0.163 0.000 1.169 424 A CA 1.461 53.557 52.037 0.098 0.000 0.635 424 A CB -0.628 18.421 19.000 0.083 0.000 0.810 424 A HN 0.752 nan 8.150 nan 0.000 0.445 425 Y N -0.019 120.296 120.300 0.024 0.000 2.176 425 Y HA -0.114 4.436 4.550 0.000 0.000 0.291 425 Y C 2.357 178.269 175.900 0.019 0.000 1.122 425 Y CA 1.247 59.364 58.100 0.027 0.000 1.128 425 Y CB 0.088 38.574 38.460 0.043 0.000 1.005 425 Y HN 0.100 nan 8.280 nan 0.000 0.509 426 V N 0.946 120.830 119.914 -0.049 0.000 2.287 426 V HA -0.387 3.733 4.120 0.000 0.000 0.248 426 V C 2.674 178.703 176.094 -0.109 0.000 1.053 426 V CA 1.779 63.978 62.300 -0.168 0.000 1.027 426 V CB -1.630 30.137 31.823 -0.093 0.000 0.646 426 V HN 0.587 nan 8.190 nan 0.000 0.447 427 A N -0.345 122.455 122.820 -0.033 0.000 1.859 427 A HA -0.296 4.024 4.320 0.000 0.000 0.217 427 A C 1.860 179.431 177.584 -0.021 0.000 1.198 427 A CA 2.156 54.183 52.037 -0.017 0.000 0.629 427 A CB -0.584 18.423 19.000 0.011 0.000 0.830 427 A HN 0.530 nan 8.150 nan 0.000 0.446 428 D N -0.843 119.559 120.400 0.003 0.000 3.134 428 D HA 0.523 5.163 4.640 0.000 0.000 0.248 428 D C 0.719 177.009 176.300 -0.016 0.000 1.273 428 D CA 0.635 54.643 54.000 0.013 0.000 0.904 428 D CB 0.252 41.085 40.800 0.055 0.000 1.089 428 D HN 0.316 nan 8.370 nan 0.000 0.478 429 A N 0.057 122.817 122.820 -0.101 0.000 2.009 429 A HA 0.130 4.450 4.320 0.000 0.000 0.197 429 A C 1.747 179.259 177.584 -0.119 0.000 1.471 429 A CA 0.034 51.957 52.037 -0.189 0.000 0.973 429 A CB 0.092 18.838 19.000 -0.422 0.000 1.020 429 A HN 0.340 nan 8.150 nan 0.000 0.476 430 L N -4.240 116.926 121.223 -0.094 0.000 2.519 430 L HA 0.732 5.072 4.340 0.000 0.000 0.194 430 L C 1.433 178.280 176.870 -0.040 0.000 1.072 430 L CA 0.471 55.273 54.840 -0.064 0.000 0.845 430 L CB -0.453 41.567 42.059 -0.064 0.000 1.138 430 L HN 0.576 nan 8.230 nan 0.000 0.487 431 G N 0.959 109.738 108.800 -0.035 0.000 2.145 431 G HA2 -0.033 3.927 3.960 0.000 0.000 0.203 431 G HA3 -0.033 3.927 3.960 0.000 0.000 0.203 431 G C -1.100 173.788 174.900 -0.021 0.000 1.096 431 G CA 0.007 45.093 45.100 -0.022 0.000 1.282 431 G HN 0.712 nan 8.290 nan 0.000 0.474 432 E N -1.545 118.643 120.200 -0.020 0.000 2.392 432 E HA 0.619 4.969 4.350 0.000 0.000 0.279 432 E C -1.572 175.015 176.600 -0.022 0.000 0.964 432 E CA -1.037 55.350 56.400 -0.020 0.000 0.777 432 E CB 2.425 32.115 29.700 -0.018 0.000 1.249 432 E HN 0.897 nan 8.360 nan 0.000 0.449 433 V N 1.846 121.744 119.914 -0.026 0.000 2.465 433 V HA 0.206 4.326 4.120 0.000 0.000 0.263 433 V C -0.331 175.742 176.094 -0.035 0.000 0.981 433 V CA -0.697 61.586 62.300 -0.029 0.000 0.838 433 V CB 0.927 32.732 31.823 -0.029 0.000 1.068 433 V HN 0.596 nan 8.190 nan 0.000 0.458 434 V N 2.035 121.929 119.914 -0.033 0.000 2.953 434 V HA 0.280 4.400 4.120 0.000 0.000 0.304 434 V C 0.950 177.020 176.094 -0.040 0.000 1.073 434 V CA -0.604 61.674 62.300 -0.038 0.000 1.064 434 V CB 1.285 33.088 31.823 -0.033 0.000 1.047 434 V HN 0.813 nan 8.190 nan 0.000 0.478 435 E N 1.636 121.808 120.200 -0.047 0.000 2.485 435 E HA -0.093 4.257 4.350 0.000 0.000 0.266 435 E C 0.774 177.347 176.600 -0.044 0.000 1.137 435 E CA 0.393 56.764 56.400 -0.049 0.000 1.010 435 E CB 0.370 30.036 29.700 -0.056 0.000 0.986 435 E HN 0.693 nan 8.360 nan 0.000 0.460 436 N N 0.543 119.217 118.700 -0.044 0.000 2.027 436 N HA -0.226 4.514 4.740 0.000 0.000 0.185 436 N C 1.144 176.622 175.510 -0.053 0.000 1.101 436 N CA 1.433 54.459 53.050 -0.040 0.000 0.903 436 N CB 0.147 38.614 38.487 -0.033 0.000 1.041 436 N HN 0.476 nan 8.380 nan 0.000 0.430 437 E N -0.973 119.179 120.200 -0.079 0.000 2.490 437 E HA 0.032 4.382 4.350 0.000 0.000 0.184 437 E C 0.226 176.717 176.600 -0.180 0.000 0.927 437 E CA 0.228 56.567 56.400 -0.101 0.000 1.387 437 E CB -0.701 28.954 29.700 -0.074 0.000 1.570 437 E HN 0.440 nan 8.360 nan 0.000 0.762 438 D N 0.956 121.223 120.400 -0.222 0.000 3.818 438 D HA -0.338 4.302 4.640 0.000 0.000 0.506 438 D C 1.602 177.613 176.300 -0.482 0.000 1.227 438 D CA 3.597 57.376 54.000 -0.369 0.000 1.422 438 D CB -0.696 39.973 40.800 -0.218 0.000 0.651 438 D HN 0.370 nan 8.370 nan 0.000 0.626 439 L N -1.670 119.387 121.223 -0.277 0.000 1.924 439 L HA -0.198 4.142 4.340 0.000 0.000 0.237 439 L C 2.285 179.027 176.870 -0.213 0.000 1.090 439 L CA 1.973 56.683 54.840 -0.216 0.000 0.829 439 L CB -1.522 40.461 42.059 -0.126 0.000 0.903 439 L HN 0.001 nan 8.230 nan 0.000 0.430 440 S N -0.611 115.008 115.700 -0.136 0.000 2.476 440 S HA -0.215 4.255 4.470 0.000 0.000 0.260 440 S C 1.920 176.472 174.600 -0.079 0.000 1.009 440 S CA 1.435 59.583 58.200 -0.088 0.000 0.980 440 S CB -0.530 62.632 63.200 -0.062 0.000 0.751 440 S HN 0.347 nan 8.310 nan 0.000 0.511 441 R N 0.600 120.998 120.500 -0.169 0.000 2.041 441 R HA 0.146 4.486 4.340 0.000 0.000 0.221 441 R C 0.133 176.509 176.300 0.127 0.000 1.196 441 R CA 0.937 57.002 56.100 -0.058 0.000 0.969 441 R CB -0.377 29.814 30.300 -0.182 0.000 0.858 441 R HN 0.506 nan 8.270 nan 0.000 0.444 442 F N 0.601 120.547 119.950 -0.008 0.000 2.564 442 F HA 0.586 5.113 4.527 0.000 0.000 0.361 442 F C -0.633 175.162 175.800 -0.008 0.000 1.161 442 F CA -1.445 56.551 58.000 -0.007 0.000 1.198 442 F CB 0.817 39.812 39.000 -0.007 0.000 1.424 442 F HN -0.274 nan 8.300 nan 0.000 0.517 443 I N 4.479 125.091 120.570 0.069 0.000 2.771 443 I HA 0.297 4.467 4.170 0.000 0.000 0.291 443 I C -1.124 175.005 176.117 0.020 0.000 1.527 443 I CA -0.771 60.545 61.300 0.027 0.000 1.024 443 I CB 2.287 40.268 38.000 -0.032 0.000 1.388 443 I HN 0.334 nan 8.210 nan 0.000 0.447 444 L N 0.000 121.235 121.223 0.019 0.000 2.949 444 L HA 0.000 4.340 4.340 0.000 0.000 0.249 444 L CA 0.000 54.848 54.840 0.013 0.000 0.813 444 L CB 0.000 42.070 42.059 0.018 0.000 0.961 444 L HN 0.000 nan 8.230 nan 0.000 0.502