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 2wmz_1_C DATA FIRST_RESID 1 DATA SEQUENCE ENLMQVYQQA RLSNPELRKS AADRDAAFEK INEARSPLLP QLGLGADYTY DATA SEQUENCE SNGYRDANGI NSNATSASLQ LTQSIFDMSK WRALTLQEKA AGIQDVTYQT DATA SEQUENCE DQQTLILNTA TAYFNVLNAI DVLSYTQAQK EAIYRQLDQT TQRFNVGLVA DATA SEQUENCE ITDVQNARAQ YDTVLANELT ARNNLDNAVE QLRQITGNYY PELAALNVEN DATA SEQUENCE FKTDKPQPVN ALLKEAEKRN LSLLQARLSQ DLAREQIRQA QDGHLPTLDL DATA SEQUENCE TASTGISDTS YSGSKTRGAA GTQYDDSNMG QNKVGLSFSL PIYQGGMVNS DATA SEQUENCE QVKQAQYNFV GASEQLESAH RSVVQTVRSS FNNINASISS INAYKQAVVS DATA SEQUENCE AQSSLDAMEA GYSVGTSTIV DVLDATTTLY NAKQELANAR YNYLINQLNI DATA SEQUENCE KSALGTLNEQ DLLALNNALS KPVSTNPE 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.715 176.600 0.191 0.000 1.382 1 E CA 0.000 56.532 56.400 0.220 0.000 0.976 1 E CB 0.000 29.872 29.700 0.287 0.000 0.812 2 N N -0.316 118.464 118.700 0.135 0.000 2.671 2 N HA 0.370 5.112 4.740 0.003 0.000 0.303 2 N C 0.394 175.812 175.510 -0.153 0.000 1.277 2 N CA -0.762 52.348 53.050 0.100 0.000 0.933 2 N CB 0.226 38.746 38.487 0.054 0.000 1.190 2 N HN 0.458 nan 8.380 nan 0.000 0.600 3 L N -0.619 120.244 121.223 -0.599 0.000 1.990 3 L HA -0.032 4.309 4.340 0.003 0.000 0.213 3 L C 2.017 178.665 176.870 -0.371 0.000 1.072 3 L CA 1.932 56.199 54.840 -0.955 0.000 0.755 3 L CB -0.926 40.538 42.059 -0.992 0.000 0.889 3 L HN 0.839 nan 8.230 nan 0.000 0.432 4 M N -0.996 118.483 119.600 -0.202 0.000 2.358 4 M HA -0.190 4.291 4.480 0.003 0.000 0.264 4 M C 1.977 178.297 176.300 0.033 0.000 1.064 4 M CA 1.620 56.886 55.300 -0.056 0.000 1.093 4 M CB -0.349 32.228 32.600 -0.039 0.000 1.401 4 M HN 0.473 nan 8.290 nan 0.000 0.440 5 Q N -1.874 117.932 119.800 0.011 0.000 2.200 5 Q HA 0.027 4.369 4.340 0.003 0.000 0.197 5 Q C 1.953 177.997 176.000 0.073 0.000 0.953 5 Q CA 1.180 57.018 55.803 0.057 0.000 0.851 5 Q CB -0.125 28.662 28.738 0.082 0.000 0.938 5 Q HN 0.346 nan 8.270 nan 0.000 0.488 6 V N 0.985 120.922 119.914 0.038 0.000 2.453 6 V HA -0.297 3.825 4.120 0.003 0.000 0.252 6 V C 1.996 178.109 176.094 0.031 0.000 1.068 6 V CA 1.996 64.309 62.300 0.022 0.000 1.070 6 V CB -0.699 30.998 31.823 -0.210 0.000 0.664 6 V HN 0.385 nan 8.190 nan 0.000 0.461 7 Y N 1.299 121.535 120.300 -0.106 0.000 2.089 7 Y HA -0.273 4.279 4.550 0.003 0.000 0.282 7 Y C 2.633 178.508 175.900 -0.042 0.000 1.139 7 Y CA 2.054 60.098 58.100 -0.093 0.000 1.123 7 Y CB -0.545 37.840 38.460 -0.126 0.000 0.980 7 Y HN 0.258 nan 8.280 nan 0.000 0.493 8 Q N -0.075 119.591 119.800 -0.222 0.000 2.181 8 Q HA -0.263 4.079 4.340 0.003 0.000 0.205 8 Q C 2.203 178.080 176.000 -0.204 0.000 0.980 8 Q CA 1.956 57.588 55.803 -0.284 0.000 0.862 8 Q CB -0.193 28.510 28.738 -0.058 0.000 0.905 8 Q HN 0.657 nan 8.270 nan 0.000 0.429 9 Q N -0.852 118.892 119.800 -0.093 0.000 2.297 9 Q HA -0.056 4.286 4.340 0.003 0.000 0.204 9 Q C 1.709 177.663 176.000 -0.077 0.000 0.962 9 Q CA 1.011 56.789 55.803 -0.041 0.000 0.879 9 Q CB 0.126 28.901 28.738 0.061 0.000 0.947 9 Q HN 0.374 nan 8.270 nan 0.000 0.462 10 A N 0.581 123.315 122.820 -0.142 0.000 1.956 10 A HA -0.024 4.298 4.320 0.003 0.000 0.212 10 A C 1.873 179.337 177.584 -0.201 0.000 1.188 10 A CA 0.264 52.218 52.037 -0.138 0.000 0.675 10 A CB -0.151 18.784 19.000 -0.107 0.000 0.845 10 A HN 0.123 nan 8.150 nan 0.000 0.455 11 R N 0.013 120.285 120.500 -0.380 0.000 2.293 11 R HA 0.008 4.350 4.340 0.003 0.000 0.219 11 R C 0.337 176.534 176.300 -0.172 0.000 1.091 11 R CA 0.894 56.785 56.100 -0.348 0.000 1.004 11 R CB -0.237 29.709 30.300 -0.591 0.000 0.865 11 R HN 0.521 nan 8.270 nan 0.000 0.469 12 L N -0.335 120.805 121.223 -0.139 0.000 2.857 12 L HA 0.188 4.530 4.340 0.003 0.000 0.249 12 L C 0.814 177.651 176.870 -0.056 0.000 1.172 12 L CA 0.079 54.872 54.840 -0.078 0.000 0.980 12 L CB 0.891 42.908 42.059 -0.070 0.000 1.299 12 L HN 0.150 nan 8.230 nan 0.000 0.535 13 S N -3.573 112.091 115.700 -0.060 0.000 2.551 13 S HA 0.018 4.490 4.470 0.003 0.000 0.276 13 S C 0.556 175.135 174.600 -0.035 0.000 1.051 13 S CA -0.446 57.729 58.200 -0.042 0.000 1.377 13 S CB -0.140 63.033 63.200 -0.044 0.000 1.208 13 S HN 0.254 nan 8.310 nan 0.000 0.656 14 N N 4.807 123.482 118.700 -0.042 0.000 2.417 14 N HA 0.098 4.840 4.740 0.003 0.000 0.272 14 N C -1.339 174.166 175.510 -0.009 0.000 1.304 14 N CA -0.643 52.389 53.050 -0.029 0.000 0.906 14 N CB 1.139 39.606 38.487 -0.033 0.000 1.135 14 N HN 0.237 nan 8.380 nan 0.000 0.483 15 P HA -0.111 nan 4.420 nan 0.000 0.221 15 P C 0.328 177.636 177.300 0.014 0.000 1.145 15 P CA 1.173 64.275 63.100 0.002 0.000 0.795 15 P CB 0.606 32.304 31.700 -0.003 0.000 0.775 16 E N -0.140 120.068 120.200 0.013 0.000 2.051 16 E HA -0.056 4.296 4.350 0.003 0.000 0.189 16 E C 1.975 178.600 176.600 0.042 0.000 0.979 16 E CA 0.517 56.930 56.400 0.022 0.000 0.803 16 E CB -1.214 28.493 29.700 0.012 0.000 0.761 16 E HN 0.110 nan 8.360 nan 0.000 0.451 17 L N 0.711 121.957 121.223 0.039 0.000 2.141 17 L HA -0.067 4.274 4.340 0.003 0.000 0.209 17 L C 1.807 178.772 176.870 0.159 0.000 1.094 17 L CA 1.579 56.462 54.840 0.073 0.000 0.763 17 L CB -0.022 42.050 42.059 0.022 0.000 0.908 17 L HN -0.064 nan 8.230 nan 0.000 0.437 18 R N -0.770 119.786 120.500 0.094 0.000 2.073 18 R HA -0.098 4.244 4.340 0.003 0.000 0.229 18 R C 2.268 178.609 176.300 0.068 0.000 1.120 18 R CA 0.903 57.051 56.100 0.081 0.000 0.967 18 R CB -0.426 29.894 30.300 0.035 0.000 0.862 18 R HN 0.130 nan 8.270 nan 0.000 0.436 19 K N 0.789 121.224 120.400 0.058 0.000 2.063 19 K HA -0.137 4.185 4.320 0.003 0.000 0.208 19 K C 2.048 178.689 176.600 0.069 0.000 1.048 19 K CA 1.799 58.114 56.287 0.046 0.000 0.928 19 K CB -0.271 32.251 32.500 0.037 0.000 0.713 19 K HN 0.092 nan 8.250 nan 0.000 0.442 20 S N -0.054 115.720 115.700 0.123 0.000 2.402 20 S HA -0.072 4.400 4.470 0.003 0.000 0.229 20 S C 1.943 176.649 174.600 0.176 0.000 1.021 20 S CA 1.242 59.557 58.200 0.192 0.000 0.974 20 S CB -0.153 63.214 63.200 0.279 0.000 0.800 20 S HN 0.408 nan 8.310 nan 0.000 0.484 21 A N 1.651 124.532 122.820 0.102 0.000 1.841 21 A HA 0.246 4.568 4.320 0.003 0.000 0.214 21 A C 2.529 180.006 177.584 -0.177 0.000 1.195 21 A CA 1.766 53.634 52.037 -0.282 0.000 0.611 21 A CB -1.595 17.306 19.000 -0.164 0.000 0.835 21 A HN 0.828 nan 8.150 nan 0.000 0.443 22 A N -0.229 122.552 122.820 -0.065 0.000 2.032 22 A HA -0.217 4.105 4.320 0.003 0.000 0.221 22 A C 1.664 179.237 177.584 -0.019 0.000 1.165 22 A CA 2.096 54.109 52.037 -0.040 0.000 0.645 22 A CB -0.605 18.387 19.000 -0.014 0.000 0.807 22 A HN 0.486 nan 8.150 nan 0.000 0.453 23 D N -1.128 119.272 120.400 0.000 0.000 2.194 23 D HA -0.081 4.561 4.640 0.003 0.000 0.204 23 D C 2.073 178.395 176.300 0.038 0.000 0.964 23 D CA 0.906 54.920 54.000 0.025 0.000 0.846 23 D CB -0.257 40.571 40.800 0.047 0.000 0.962 23 D HN 0.532 nan 8.370 nan 0.000 0.490 24 R N 0.728 121.235 120.500 0.012 0.000 2.093 24 R HA -0.096 4.246 4.340 0.003 0.000 0.224 24 R C 0.961 177.340 176.300 0.131 0.000 1.101 24 R CA 1.002 57.148 56.100 0.077 0.000 0.979 24 R CB 0.147 30.409 30.300 -0.064 0.000 0.877 24 R HN -0.026 nan 8.270 nan 0.000 0.441 25 D N 0.815 121.214 120.400 -0.001 0.000 2.097 25 D HA -0.121 4.520 4.640 0.003 0.000 0.195 25 D C 1.783 178.126 176.300 0.071 0.000 0.989 25 D CA 1.649 55.654 54.000 0.009 0.000 0.827 25 D CB -0.347 40.422 40.800 -0.051 0.000 0.966 25 D HN 0.335 nan 8.370 nan 0.000 0.456 26 A N 1.193 124.039 122.820 0.043 0.000 1.883 26 A HA -0.099 4.222 4.320 0.003 0.000 0.217 26 A C 2.343 179.955 177.584 0.047 0.000 1.186 26 A CA 2.586 54.644 52.037 0.035 0.000 0.624 26 A CB -0.990 18.019 19.000 0.016 0.000 0.822 26 A HN 0.234 nan 8.150 nan 0.000 0.444 27 A N -1.414 121.441 122.820 0.058 0.000 1.948 27 A HA -0.113 4.209 4.320 0.003 0.000 0.220 27 A C 1.973 179.520 177.584 -0.061 0.000 1.177 27 A CA 1.858 53.894 52.037 -0.002 0.000 0.636 27 A CB -0.728 18.273 19.000 0.002 0.000 0.815 27 A HN 0.500 nan 8.150 nan 0.000 0.449 28 F N -0.762 119.171 119.950 -0.028 0.000 2.270 28 F HA 0.030 4.558 4.527 0.003 0.000 0.295 28 F C 2.309 178.094 175.800 -0.025 0.000 1.087 28 F CA 1.352 59.337 58.000 -0.025 0.000 1.365 28 F CB -0.262 38.720 39.000 -0.030 0.000 1.056 28 F HN 0.282 nan 8.300 nan 0.000 0.506 29 E N 1.196 121.484 120.200 0.145 0.000 2.160 29 E HA -0.242 4.109 4.350 0.003 0.000 0.195 29 E C 1.994 178.608 176.600 0.023 0.000 0.991 29 E CA 1.404 57.844 56.400 0.067 0.000 0.810 29 E CB -0.316 29.409 29.700 0.041 0.000 0.742 29 E HN 0.271 nan 8.360 nan 0.000 0.466 30 K N 0.047 120.449 120.400 0.003 0.000 2.209 30 K HA -0.062 4.259 4.320 0.003 0.000 0.204 30 K C 1.970 178.543 176.600 -0.046 0.000 1.048 30 K CA 1.164 57.434 56.287 -0.029 0.000 0.940 30 K CB -0.210 32.265 32.500 -0.043 0.000 0.729 30 K HN 0.235 nan 8.250 nan 0.000 0.451 31 I N 1.245 121.783 120.570 -0.053 0.000 2.502 31 I HA -0.333 3.839 4.170 0.003 0.000 0.258 31 I C 1.545 177.636 176.117 -0.042 0.000 1.172 31 I CA 1.269 62.532 61.300 -0.061 0.000 1.430 31 I CB -0.453 37.513 38.000 -0.057 0.000 1.086 31 I HN 0.347 nan 8.210 nan 0.000 0.440 32 N N 0.638 119.323 118.700 -0.026 0.000 2.083 32 N HA -0.226 4.516 4.740 0.003 0.000 0.190 32 N C 1.864 177.345 175.510 -0.049 0.000 1.047 32 N CA 0.969 54.002 53.050 -0.030 0.000 0.845 32 N CB -0.147 38.331 38.487 -0.015 0.000 1.025 32 N HN 0.309 nan 8.380 nan 0.000 0.428 33 E N 0.863 121.036 120.200 -0.045 0.000 2.219 33 E HA -0.233 4.119 4.350 0.003 0.000 0.198 33 E C 1.704 178.262 176.600 -0.071 0.000 0.998 33 E CA 1.002 57.370 56.400 -0.052 0.000 0.818 33 E CB 0.001 29.675 29.700 -0.043 0.000 0.741 33 E HN 0.400 nan 8.360 nan 0.000 0.477 34 A N 1.144 123.919 122.820 -0.076 0.000 1.897 34 A HA -0.129 4.193 4.320 0.003 0.000 0.215 34 A C 2.161 179.666 177.584 -0.131 0.000 1.181 34 A CA 1.359 53.339 52.037 -0.094 0.000 0.620 34 A CB -0.379 18.570 19.000 -0.085 0.000 0.821 34 A HN 0.248 nan 8.150 nan 0.000 0.443 35 R N -0.292 120.131 120.500 -0.128 0.000 2.119 35 R HA -0.052 4.290 4.340 0.003 0.000 0.222 35 R C 2.254 178.445 176.300 -0.182 0.000 1.088 35 R CA 1.484 57.476 56.100 -0.180 0.000 0.984 35 R CB -0.400 29.821 30.300 -0.131 0.000 0.884 35 R HN 0.435 nan 8.270 nan 0.000 0.447 36 S N 1.093 116.719 115.700 -0.124 0.000 2.426 36 S HA -0.145 4.327 4.470 0.003 0.000 0.253 36 S C -0.876 173.650 174.600 -0.123 0.000 1.104 36 S CA 1.968 60.106 58.200 -0.104 0.000 1.158 36 S CB -1.034 62.119 63.200 -0.078 0.000 1.043 36 S HN 0.344 nan 8.310 nan 0.000 0.443 37 P HA 0.029 nan 4.420 nan 0.000 0.225 37 P C 1.080 178.265 177.300 -0.193 0.000 1.148 37 P CA 0.824 63.834 63.100 -0.150 0.000 0.779 37 P CB -0.138 31.471 31.700 -0.153 0.000 0.780 38 L N -2.140 118.922 121.223 -0.269 0.000 2.599 38 L HA 0.072 4.414 4.340 0.003 0.000 0.230 38 L C 1.030 177.789 176.870 -0.184 0.000 1.141 38 L CA 0.195 54.837 54.840 -0.331 0.000 0.877 38 L CB -0.277 41.419 42.059 -0.605 0.000 1.009 38 L HN 0.015 nan 8.230 nan 0.000 0.447 39 L N -0.813 120.331 121.223 -0.132 0.000 2.331 39 L HA 0.443 4.784 4.340 0.003 0.000 0.268 39 L C -2.196 174.643 176.870 -0.052 0.000 1.015 39 L CA -2.169 52.626 54.840 -0.075 0.000 0.807 39 L CB 0.570 42.591 42.059 -0.064 0.000 1.293 39 L HN -0.296 nan 8.230 nan 0.000 0.451 40 P HA -0.008 nan 4.420 nan 0.000 0.264 40 P C -1.208 176.078 177.300 -0.023 0.000 1.193 40 P CA 0.144 63.233 63.100 -0.019 0.000 0.763 40 P CB 0.341 32.035 31.700 -0.010 0.000 0.810 41 Q N 2.764 122.551 119.800 -0.021 0.000 2.381 41 Q HA 0.399 4.740 4.340 0.003 0.000 0.263 41 Q C -0.940 175.052 176.000 -0.013 0.000 1.030 41 Q CA -0.713 55.077 55.803 -0.021 0.000 0.772 41 Q CB 1.873 30.596 28.738 -0.025 0.000 1.232 41 Q HN 0.337 nan 8.270 nan 0.000 0.476 42 L N 1.670 122.887 121.223 -0.011 0.000 2.313 42 L HA 0.818 5.160 4.340 0.003 0.000 0.283 42 L C -0.208 176.658 176.870 -0.007 0.000 1.013 42 L CA -0.086 54.750 54.840 -0.007 0.000 0.816 42 L CB 1.798 43.854 42.059 -0.005 0.000 1.236 42 L HN 0.606 nan 8.230 nan 0.000 0.419 43 G N 3.825 112.622 108.800 -0.004 0.000 2.642 43 G HA2 0.600 4.562 3.960 0.003 0.000 0.293 43 G HA3 0.600 4.562 3.960 0.003 0.000 0.293 43 G C -2.335 172.564 174.900 -0.001 0.000 1.341 43 G CA -0.608 44.490 45.100 -0.003 0.000 0.916 43 G HN 0.565 nan 8.290 nan 0.000 0.474 44 L N 0.826 122.049 121.223 0.000 0.000 2.356 44 L HA 0.874 5.216 4.340 0.003 0.000 0.277 44 L C 0.235 177.108 176.870 0.005 0.000 0.996 44 L CA -0.359 54.482 54.840 0.003 0.000 0.822 44 L CB 1.722 43.782 42.059 0.003 0.000 1.256 44 L HN 0.832 nan 8.230 nan 0.000 0.413 45 G N 3.189 111.993 108.800 0.006 0.000 2.498 45 G HA2 0.885 4.847 3.960 0.003 0.000 0.312 45 G HA3 0.885 4.847 3.960 0.003 0.000 0.312 45 G C -1.788 173.120 174.900 0.013 0.000 1.230 45 G CA -0.294 44.811 45.100 0.009 0.000 0.968 45 G HN 1.084 nan 8.290 nan 0.000 0.481 46 A N 1.269 124.100 122.820 0.018 0.000 2.530 46 A HA 0.657 4.978 4.320 0.003 0.000 0.297 46 A C -1.490 176.117 177.584 0.039 0.000 1.059 46 A CA -0.715 51.338 52.037 0.027 0.000 0.782 46 A CB 1.405 20.422 19.000 0.028 0.000 1.301 46 A HN 0.539 nan 8.150 nan 0.000 0.394 47 D N 0.149 120.575 120.400 0.044 0.000 2.493 47 D HA 0.579 5.221 4.640 0.003 0.000 0.239 47 D C -1.540 174.822 176.300 0.103 0.000 1.049 47 D CA 0.007 54.045 54.000 0.063 0.000 1.008 47 D CB 2.398 43.216 40.800 0.029 0.000 1.398 47 D HN 0.545 nan 8.370 nan 0.000 0.513 48 Y N 0.036 120.336 120.300 0.000 0.000 2.361 48 Y HA 0.332 4.884 4.550 0.003 0.000 0.328 48 Y C -1.499 174.408 175.900 0.012 0.000 1.044 48 Y CA -0.232 57.870 58.100 0.003 0.000 1.085 48 Y CB 1.850 40.314 38.460 0.008 0.000 1.194 48 Y HN 0.144 nan 8.280 nan 0.000 0.438 49 T N 6.230 120.504 114.554 -0.467 0.000 2.937 49 T HA 0.186 4.538 4.350 0.003 0.000 0.297 49 T C -1.812 172.714 174.700 -0.289 0.000 0.991 49 T CA -0.495 61.478 62.100 -0.213 0.000 0.990 49 T CB 0.604 69.392 68.868 -0.134 0.000 0.991 49 T HN 0.534 nan 8.240 nan 0.000 0.440 50 Y N 2.859 123.087 120.300 -0.120 0.000 2.367 50 Y HA 0.591 5.143 4.550 0.003 0.000 0.342 50 Y C -0.153 175.718 175.900 -0.050 0.000 0.979 50 Y CA -0.377 57.679 58.100 -0.074 0.000 1.161 50 Y CB 0.648 39.163 38.460 0.091 0.000 1.155 50 Y HN 0.569 nan 8.280 nan 0.000 0.503 51 S N 5.718 120.930 115.700 -0.813 0.000 2.608 51 S HA 0.369 4.841 4.470 0.003 0.000 0.291 51 S C -0.867 173.245 174.600 -0.814 0.000 1.146 51 S CA -1.019 56.823 58.200 -0.597 0.000 1.043 51 S CB 0.848 63.837 63.200 -0.351 0.000 1.037 51 S HN 0.812 nan 8.310 nan 0.000 0.520 52 N N 0.966 119.454 118.700 -0.353 0.000 2.701 52 N HA 0.227 4.969 4.740 0.003 0.000 0.258 52 N C -0.174 175.316 175.510 -0.032 0.000 1.262 52 N CA -0.409 52.552 53.050 -0.149 0.000 0.780 52 N CB 0.611 39.164 38.487 0.110 0.000 1.380 52 N HN 0.733 nan 8.380 nan 0.000 0.548 53 G N 1.571 110.326 108.800 -0.076 0.000 2.554 53 G HA2 0.100 4.062 3.960 0.003 0.000 0.238 53 G HA3 0.100 4.062 3.960 0.003 0.000 0.238 53 G C -0.239 174.685 174.900 0.041 0.000 1.259 53 G CA 0.248 45.293 45.100 -0.091 0.000 0.843 53 G HN 0.734 nan 8.290 nan 0.000 0.582 54 Y N -1.327 118.972 120.300 -0.001 0.000 2.830 54 Y HA 0.550 5.102 4.550 0.003 0.000 0.248 54 Y C 0.685 176.591 175.900 0.009 0.000 1.119 54 Y CA -1.189 56.916 58.100 0.008 0.000 1.164 54 Y CB -0.235 38.233 38.460 0.014 0.000 1.237 54 Y HN 0.528 nan 8.280 nan 0.000 0.598 55 R N -0.412 120.157 120.500 0.115 0.000 2.905 55 R HA 0.191 4.533 4.340 0.003 0.000 0.092 55 R C 0.117 176.442 176.300 0.042 0.000 0.620 55 R CA 0.043 56.205 56.100 0.104 0.000 0.438 55 R CB -0.331 30.014 30.300 0.076 0.000 0.367 55 R HN -0.017 nan 8.270 nan 0.000 0.325 56 D N 1.337 121.744 120.400 0.012 0.000 2.309 56 D HA -0.016 4.625 4.640 0.003 0.000 0.212 56 D C 1.130 177.432 176.300 0.004 0.000 0.968 56 D CA 1.180 55.186 54.000 0.010 0.000 0.882 56 D CB 0.022 40.823 40.800 0.000 0.000 0.918 56 D HN 0.417 nan 8.370 nan 0.000 0.503 57 A N 0.041 122.847 122.820 -0.024 0.000 2.275 57 A HA -0.020 4.302 4.320 0.003 0.000 0.212 57 A C 1.141 178.716 177.584 -0.015 0.000 1.201 57 A CA -0.286 51.728 52.037 -0.039 0.000 0.843 57 A CB -0.251 18.688 19.000 -0.102 0.000 0.873 57 A HN 0.067 nan 8.150 nan 0.000 0.492 58 N N 0.471 119.185 118.700 0.024 0.000 2.292 58 N HA 0.092 4.833 4.740 0.003 0.000 0.242 58 N C 1.274 176.806 175.510 0.038 0.000 1.243 58 N CA 1.830 54.913 53.050 0.055 0.000 0.851 58 N CB 0.239 38.769 38.487 0.072 0.000 1.093 58 N HN 0.669 nan 8.380 nan 0.000 0.450 59 G N 2.247 111.072 108.800 0.042 0.000 2.189 59 G HA2 -0.251 3.710 3.960 0.003 0.000 0.267 59 G HA3 -0.251 3.710 3.960 0.003 0.000 0.267 59 G C 0.193 175.093 174.900 -0.001 0.000 0.975 59 G CA 0.617 45.737 45.100 0.034 0.000 0.644 59 G HN 0.619 nan 8.290 nan 0.000 0.537 60 I N 1.277 121.823 120.570 -0.040 0.000 2.355 60 I HA 0.378 4.549 4.170 0.003 0.000 0.288 60 I C -0.019 176.030 176.117 -0.114 0.000 0.999 60 I CA -0.645 60.574 61.300 -0.135 0.000 1.163 60 I CB 1.272 39.146 38.000 -0.210 0.000 1.316 60 I HN 0.128 nan 8.210 nan 0.000 0.454 61 N N 3.852 122.488 118.700 -0.107 0.000 2.453 61 N HA 0.763 5.505 4.740 0.003 0.000 0.290 61 N C -1.143 174.245 175.510 -0.203 0.000 1.250 61 N CA -0.787 52.163 53.050 -0.168 0.000 0.815 61 N CB 2.355 40.802 38.487 -0.066 0.000 1.381 61 N HN 0.639 nan 8.380 nan 0.000 0.510 62 S N -0.067 115.397 115.700 -0.393 0.000 2.565 62 S HA 0.481 4.953 4.470 0.003 0.000 0.269 62 S C -1.755 172.583 174.600 -0.435 0.000 1.153 62 S CA -1.032 56.884 58.200 -0.473 0.000 0.835 62 S CB 1.523 64.352 63.200 -0.618 0.000 1.122 62 S HN 0.552 nan 8.310 nan 0.000 0.462 63 N N 0.392 118.859 118.700 -0.387 0.000 2.576 63 N HA 0.723 5.465 4.740 0.003 0.000 0.269 63 N C -1.024 174.251 175.510 -0.391 0.000 1.058 63 N CA -0.184 52.673 53.050 -0.323 0.000 0.860 63 N CB 1.799 40.216 38.487 -0.117 0.000 1.249 63 N HN 0.986 nan 8.380 nan 0.000 0.525 64 A N 1.121 123.670 122.820 -0.452 0.000 2.337 64 A HA 0.883 5.204 4.320 0.003 0.000 0.331 64 A C -0.248 177.120 177.584 -0.361 0.000 1.137 64 A CA -0.582 51.249 52.037 -0.343 0.000 0.807 64 A CB 0.884 19.722 19.000 -0.270 0.000 1.250 64 A HN 0.462 nan 8.150 nan 0.000 0.468 65 T N -0.986 113.450 114.554 -0.198 0.000 3.032 65 T HA 0.703 5.054 4.350 0.003 0.000 0.312 65 T C -0.363 174.310 174.700 -0.045 0.000 1.078 65 T CA -0.006 62.034 62.100 -0.101 0.000 1.028 65 T CB 0.997 69.866 68.868 0.001 0.000 1.091 65 T HN 1.458 nan 8.240 nan 0.000 0.457 66 S N 1.401 117.089 115.700 -0.021 0.000 2.715 66 S HA 0.974 5.446 4.470 0.003 0.000 0.307 66 S C -0.460 174.144 174.600 0.008 0.000 1.119 66 S CA -0.842 57.352 58.200 -0.010 0.000 0.937 66 S CB 1.752 64.942 63.200 -0.016 0.000 1.150 66 S HN 2.059 nan 8.310 nan 0.000 0.521 67 A N 1.236 124.060 122.820 0.007 0.000 2.480 67 A HA 0.588 4.910 4.320 0.003 0.000 0.302 67 A C -0.265 177.324 177.584 0.008 0.000 1.151 67 A CA -0.427 51.617 52.037 0.011 0.000 0.907 67 A CB -0.046 18.963 19.000 0.015 0.000 1.487 67 A HN 1.451 nan 8.150 nan 0.000 0.396 68 S N 0.811 116.515 115.700 0.006 0.000 2.687 68 S HA 0.844 5.316 4.470 0.003 0.000 0.283 68 S C -0.462 174.142 174.600 0.006 0.000 1.170 68 S CA -0.684 57.519 58.200 0.006 0.000 1.008 68 S CB 1.768 64.971 63.200 0.005 0.000 1.026 68 S HN 1.479 nan 8.310 nan 0.000 0.541 69 L N 1.610 122.836 121.223 0.005 0.000 2.366 69 L HA 0.456 4.798 4.340 0.003 0.000 0.266 69 L C -0.655 176.218 176.870 0.004 0.000 1.010 69 L CA -0.093 54.750 54.840 0.005 0.000 0.879 69 L CB 1.092 43.154 42.059 0.005 0.000 1.228 69 L HN 0.826 nan 8.230 nan 0.000 0.439 70 Q N 3.758 123.561 119.800 0.003 0.000 2.222 70 Q HA 0.697 5.039 4.340 0.003 0.000 0.252 70 Q C -1.231 174.770 176.000 0.002 0.000 0.926 70 Q CA -0.504 55.301 55.803 0.003 0.000 0.899 70 Q CB 2.787 31.527 28.738 0.003 0.000 1.250 70 Q HN 0.652 nan 8.270 nan 0.000 0.441 71 L N 0.619 121.844 121.223 0.003 0.000 2.431 71 L HA 0.696 5.038 4.340 0.003 0.000 0.266 71 L C -1.318 175.554 176.870 0.003 0.000 0.978 71 L CA -0.323 54.519 54.840 0.002 0.000 0.822 71 L CB 2.353 44.414 42.059 0.004 0.000 1.310 71 L HN 0.775 nan 8.230 nan 0.000 0.409 72 T N 0.721 115.275 114.554 -0.001 0.000 2.893 72 T HA 0.715 5.067 4.350 0.003 0.000 0.291 72 T C -0.916 173.783 174.700 -0.002 0.000 1.028 72 T CA -0.687 61.414 62.100 0.001 0.000 0.995 72 T CB 1.926 70.790 68.868 -0.005 0.000 1.051 72 T HN 0.566 nan 8.240 nan 0.000 0.470 73 Q N 0.882 120.686 119.800 0.006 0.000 2.263 73 Q HA 0.512 4.854 4.340 0.003 0.000 0.262 73 Q C -0.995 175.017 176.000 0.019 0.000 0.984 73 Q CA -0.285 55.523 55.803 0.008 0.000 0.813 73 Q CB 2.307 31.058 28.738 0.021 0.000 1.299 73 Q HN 0.817 nan 8.270 nan 0.000 0.428 74 S N 4.787 120.488 115.700 0.003 0.000 2.528 74 S HA 0.308 4.779 4.470 0.003 0.000 0.277 74 S C 0.785 175.432 174.600 0.079 0.000 1.297 74 S CA -0.392 57.819 58.200 0.018 0.000 1.052 74 S CB 0.169 63.344 63.200 -0.040 0.000 0.917 74 S HN 0.662 nan 8.310 nan 0.000 0.492 75 I N 3.561 124.206 120.570 0.124 0.000 2.685 75 I HA 0.295 4.467 4.170 0.003 0.000 0.251 75 I C 0.306 176.598 176.117 0.292 0.000 1.102 75 I CA 0.783 62.193 61.300 0.183 0.000 1.442 75 I CB -0.492 37.609 38.000 0.169 0.000 1.194 75 I HN 0.677 nan 8.210 nan 0.000 0.448 76 F N 1.965 121.989 119.950 0.123 0.000 2.941 76 F HA 0.413 4.942 4.527 0.003 0.000 0.359 76 F C -1.273 174.598 175.800 0.118 0.000 1.231 76 F CA -0.830 57.255 58.000 0.142 0.000 1.089 76 F CB 0.704 39.761 39.000 0.094 0.000 1.407 76 F HN -0.145 nan 8.300 nan 0.000 0.538 77 D N 6.873 127.076 120.400 -0.328 0.000 2.363 77 D HA 0.189 4.831 4.640 0.003 0.000 0.258 77 D C 1.077 177.217 176.300 -0.266 0.000 1.259 77 D CA -0.242 53.593 54.000 -0.276 0.000 0.921 77 D CB 0.927 41.658 40.800 -0.115 0.000 1.201 77 D HN 0.418 nan 8.370 nan 0.000 0.524 78 M N 1.064 120.373 119.600 -0.484 0.000 2.089 78 M HA -0.201 4.281 4.480 0.003 0.000 0.257 78 M C 2.146 178.432 176.300 -0.024 0.000 1.071 78 M CA 1.515 56.685 55.300 -0.216 0.000 1.096 78 M CB -1.303 31.186 32.600 -0.185 0.000 1.330 78 M HN 0.480 nan 8.290 nan 0.000 0.403 79 S N -0.424 115.236 115.700 -0.066 0.000 2.383 79 S HA -0.161 4.311 4.470 0.003 0.000 0.229 79 S C 1.878 176.441 174.600 -0.061 0.000 1.030 79 S CA 1.105 59.275 58.200 -0.050 0.000 1.002 79 S CB -0.508 62.653 63.200 -0.065 0.000 0.829 79 S HN 0.471 nan 8.310 nan 0.000 0.467 80 K N -0.053 120.282 120.400 -0.109 0.000 2.147 80 K HA -0.077 4.245 4.320 0.003 0.000 0.205 80 K C 1.728 178.162 176.600 -0.277 0.000 1.049 80 K CA 1.444 57.606 56.287 -0.209 0.000 0.936 80 K CB -0.218 32.108 32.500 -0.290 0.000 0.722 80 K HN 0.567 nan 8.250 nan 0.000 0.446 81 W N 0.925 122.153 121.300 -0.120 0.000 2.452 81 W HA -0.076 4.585 4.660 0.003 0.000 0.313 81 W C 2.505 178.977 176.519 -0.078 0.000 1.176 81 W CA 0.428 57.716 57.345 -0.096 0.000 1.350 81 W CB -0.457 28.937 29.460 -0.111 0.000 1.148 81 W HN -0.009 nan 8.180 nan 0.000 0.498 82 R N 1.252 121.846 120.500 0.157 0.000 2.159 82 R HA -0.286 4.056 4.340 0.003 0.000 0.249 82 R C 2.060 178.373 176.300 0.022 0.000 1.136 82 R CA 2.620 58.760 56.100 0.067 0.000 0.951 82 R CB -1.305 29.009 30.300 0.024 0.000 0.876 82 R HN 0.145 nan 8.270 nan 0.000 0.440 83 A N 0.217 123.026 122.820 -0.018 0.000 1.873 83 A HA -0.195 4.126 4.320 0.003 0.000 0.218 83 A C 2.113 179.667 177.584 -0.050 0.000 1.193 83 A CA 1.782 53.791 52.037 -0.047 0.000 0.629 83 A CB -0.951 18.002 19.000 -0.077 0.000 0.826 83 A HN 0.393 nan 8.150 nan 0.000 0.447 84 L N -0.294 120.890 121.223 -0.064 0.000 1.970 84 L HA -0.151 4.191 4.340 0.003 0.000 0.212 84 L C 2.475 179.337 176.870 -0.013 0.000 1.071 84 L CA 2.960 57.765 54.840 -0.059 0.000 0.751 84 L CB -1.427 40.580 42.059 -0.087 0.000 0.889 84 L HN 0.411 nan 8.230 nan 0.000 0.432 85 T N 0.201 114.777 114.554 0.037 0.000 2.597 85 T HA -0.272 4.079 4.350 0.003 0.000 0.267 85 T C 1.974 176.672 174.700 -0.003 0.000 1.053 85 T CA 2.327 64.448 62.100 0.036 0.000 1.165 85 T CB -0.509 68.394 68.868 0.058 0.000 0.863 85 T HN 0.356 nan 8.240 nan 0.000 0.427 86 L N 0.782 122.000 121.223 -0.008 0.000 2.043 86 L HA -0.181 4.161 4.340 0.003 0.000 0.212 86 L C 2.838 179.679 176.870 -0.049 0.000 1.075 86 L CA 1.377 56.204 54.840 -0.022 0.000 0.752 86 L CB -0.541 41.507 42.059 -0.018 0.000 0.891 86 L HN 0.249 nan 8.230 nan 0.000 0.432 87 Q N 0.453 120.216 119.800 -0.062 0.000 2.226 87 Q HA -0.204 4.138 4.340 0.003 0.000 0.204 87 Q C 1.870 177.785 176.000 -0.141 0.000 0.975 87 Q CA 1.599 57.346 55.803 -0.093 0.000 0.866 87 Q CB 0.007 28.692 28.738 -0.088 0.000 0.915 87 Q HN 0.529 nan 8.270 nan 0.000 0.440 88 E N -0.264 119.866 120.200 -0.116 0.000 2.051 88 E HA -0.109 4.242 4.350 0.003 0.000 0.189 88 E C 1.925 178.431 176.600 -0.157 0.000 0.979 88 E CA 0.955 57.265 56.400 -0.151 0.000 0.803 88 E CB -0.049 29.612 29.700 -0.066 0.000 0.761 88 E HN 0.282 nan 8.360 nan 0.000 0.451 89 K N 0.813 121.162 120.400 -0.084 0.000 2.152 89 K HA -0.120 4.202 4.320 0.003 0.000 0.206 89 K C 2.171 178.723 176.600 -0.080 0.000 1.048 89 K CA 1.039 57.293 56.287 -0.056 0.000 0.933 89 K CB -0.123 32.365 32.500 -0.020 0.000 0.721 89 K HN 0.059 nan 8.250 nan 0.000 0.447 90 A N 1.566 124.323 122.820 -0.106 0.000 1.873 90 A HA -0.101 4.221 4.320 0.003 0.000 0.215 90 A C 2.401 179.881 177.584 -0.174 0.000 1.186 90 A CA 1.759 53.732 52.037 -0.106 0.000 0.616 90 A CB -0.717 18.225 19.000 -0.097 0.000 0.823 90 A HN 0.317 nan 8.150 nan 0.000 0.442 91 A N -0.432 122.175 122.820 -0.355 0.000 1.940 91 A HA 0.083 4.405 4.320 0.003 0.000 0.219 91 A C 2.391 179.711 177.584 -0.440 0.000 1.176 91 A CA 2.020 53.631 52.037 -0.710 0.000 0.631 91 A CB -1.392 16.639 19.000 -1.615 0.000 0.814 91 A HN 0.736 nan 8.150 nan 0.000 0.446 92 G N 0.062 108.713 108.800 -0.249 0.000 2.421 92 G HA2 -0.207 3.755 3.960 0.003 0.000 0.216 92 G HA3 -0.207 3.755 3.960 0.003 0.000 0.216 92 G C 1.525 176.466 174.900 0.067 0.000 1.171 92 G CA 1.122 46.233 45.100 0.017 0.000 0.775 92 G HN 0.480 nan 8.290 nan 0.000 0.543 93 I N 0.327 120.908 120.570 0.018 0.000 2.286 93 I HA -0.193 3.979 4.170 0.003 0.000 0.248 93 I C 2.822 178.981 176.117 0.069 0.000 1.115 93 I CA 1.412 62.736 61.300 0.040 0.000 1.392 93 I CB -0.187 37.823 38.000 0.017 0.000 1.065 93 I HN 0.212 nan 8.210 nan 0.000 0.418 94 Q N 1.155 120.993 119.800 0.064 0.000 2.170 94 Q HA -0.252 4.090 4.340 0.003 0.000 0.203 94 Q C 1.587 177.706 176.000 0.199 0.000 0.976 94 Q CA 1.897 57.766 55.803 0.111 0.000 0.858 94 Q CB -0.228 28.564 28.738 0.090 0.000 0.907 94 Q HN 0.422 nan 8.270 nan 0.000 0.433 95 D N -1.341 119.216 120.400 0.263 0.000 2.084 95 D HA -0.115 4.527 4.640 0.003 0.000 0.196 95 D C 1.745 178.173 176.300 0.214 0.000 0.985 95 D CA 1.452 55.625 54.000 0.288 0.000 0.826 95 D CB -0.097 40.899 40.800 0.327 0.000 0.978 95 D HN 0.148 nan 8.370 nan 0.000 0.456 96 V N 0.223 120.229 119.914 0.153 0.000 2.370 96 V HA -0.302 3.820 4.120 0.003 0.000 0.252 96 V C 2.481 178.632 176.094 0.095 0.000 1.068 96 V CA 2.125 64.487 62.300 0.104 0.000 1.061 96 V CB -0.855 31.013 31.823 0.076 0.000 0.656 96 V HN 0.312 nan 8.190 nan 0.000 0.455 97 T N -1.240 113.382 114.554 0.113 0.000 2.643 97 T HA -0.231 4.121 4.350 0.003 0.000 0.264 97 T C 1.737 176.509 174.700 0.119 0.000 1.045 97 T CA 2.023 64.183 62.100 0.099 0.000 1.155 97 T CB -0.384 68.547 68.868 0.105 0.000 0.863 97 T HN 0.568 nan 8.240 nan 0.000 0.420 98 Y N 2.041 122.370 120.300 0.048 0.000 2.139 98 Y HA -0.265 4.287 4.550 0.003 0.000 0.282 98 Y C 2.515 178.432 175.900 0.030 0.000 1.179 98 Y CA 1.621 59.743 58.100 0.038 0.000 1.161 98 Y CB -0.557 37.927 38.460 0.040 0.000 0.970 98 Y HN 0.317 nan 8.280 nan 0.000 0.511 99 Q N -1.112 118.679 119.800 -0.016 0.000 2.061 99 Q HA -0.201 4.141 4.340 0.003 0.000 0.204 99 Q C 2.196 178.122 176.000 -0.123 0.000 0.984 99 Q CA 2.398 58.141 55.803 -0.101 0.000 0.846 99 Q CB -0.431 28.312 28.738 0.009 0.000 0.902 99 Q HN 0.430 nan 8.270 nan 0.000 0.421 100 T N 1.286 115.806 114.554 -0.057 0.000 2.720 100 T HA -0.153 4.199 4.350 0.003 0.000 0.268 100 T C 1.156 175.810 174.700 -0.078 0.000 1.037 100 T CA 1.516 63.587 62.100 -0.047 0.000 1.144 100 T CB -0.294 68.567 68.868 -0.011 0.000 0.864 100 T HN 0.249 nan 8.240 nan 0.000 0.444 101 D N 0.969 121.304 120.400 -0.108 0.000 2.264 101 D HA -0.044 4.598 4.640 0.003 0.000 0.208 101 D C 2.291 178.481 176.300 -0.183 0.000 0.966 101 D CA 0.785 54.714 54.000 -0.118 0.000 0.864 101 D CB -0.135 40.612 40.800 -0.088 0.000 0.933 101 D HN 0.525 nan 8.370 nan 0.000 0.499 102 Q N 0.180 119.806 119.800 -0.291 0.000 2.049 102 Q HA -0.070 4.272 4.340 0.003 0.000 0.198 102 Q C 2.221 178.160 176.000 -0.101 0.000 0.971 102 Q CA 0.708 56.362 55.803 -0.249 0.000 0.833 102 Q CB -0.001 28.545 28.738 -0.321 0.000 0.896 102 Q HN 0.361 nan 8.270 nan 0.000 0.434 103 Q N -0.056 119.688 119.800 -0.093 0.000 2.061 103 Q HA -0.156 4.186 4.340 0.003 0.000 0.204 103 Q C 2.110 178.084 176.000 -0.044 0.000 0.984 103 Q CA 1.722 57.488 55.803 -0.061 0.000 0.846 103 Q CB -0.192 28.513 28.738 -0.054 0.000 0.902 103 Q HN 0.350 nan 8.270 nan 0.000 0.421 104 T N 1.707 116.236 114.554 -0.042 0.000 2.803 104 T HA -0.154 4.198 4.350 0.003 0.000 0.269 104 T C 1.722 176.418 174.700 -0.007 0.000 1.052 104 T CA 0.972 63.057 62.100 -0.024 0.000 1.136 104 T CB -0.232 68.622 68.868 -0.023 0.000 0.864 104 T HN 0.129 nan 8.240 nan 0.000 0.467 105 L N 0.619 121.844 121.223 0.004 0.000 2.131 105 L HA 0.068 4.410 4.340 0.003 0.000 0.210 105 L C 1.953 178.887 176.870 0.106 0.000 1.092 105 L CA 1.356 56.225 54.840 0.049 0.000 0.759 105 L CB -0.519 41.575 42.059 0.057 0.000 0.903 105 L HN 0.289 nan 8.230 nan 0.000 0.435 106 I N -1.330 119.283 120.570 0.071 0.000 2.094 106 I HA -0.319 3.853 4.170 0.003 0.000 0.234 106 I C 2.409 178.489 176.117 -0.061 0.000 1.063 106 I CA 1.476 62.748 61.300 -0.047 0.000 1.328 106 I CB -0.397 37.496 38.000 -0.178 0.000 1.058 106 I HN 0.219 nan 8.210 nan 0.000 0.400 107 L N 0.863 122.055 121.223 -0.051 0.000 2.021 107 L HA -0.338 4.003 4.340 0.003 0.000 0.215 107 L C 2.178 179.039 176.870 -0.015 0.000 1.074 107 L CA 2.152 56.973 54.840 -0.032 0.000 0.760 107 L CB -0.508 41.539 42.059 -0.020 0.000 0.889 107 L HN 0.375 nan 8.230 nan 0.000 0.433 108 N N -2.068 116.628 118.700 -0.006 0.000 2.244 108 N HA -0.150 4.592 4.740 0.003 0.000 0.183 108 N C 1.512 177.019 175.510 -0.005 0.000 1.016 108 N CA 1.455 54.504 53.050 -0.001 0.000 0.866 108 N CB 0.042 38.530 38.487 0.002 0.000 0.980 108 N HN 0.317 nan 8.380 nan 0.000 0.430 109 T N 0.559 115.114 114.554 0.003 0.000 2.770 109 T HA -0.009 4.342 4.350 0.003 0.000 0.263 109 T C 2.103 176.760 174.700 -0.072 0.000 1.039 109 T CA 1.018 63.117 62.100 -0.002 0.000 1.142 109 T CB -0.226 68.693 68.868 0.086 0.000 0.868 109 T HN 0.277 nan 8.240 nan 0.000 0.435 110 A N 1.321 124.064 122.820 -0.128 0.000 1.865 110 A HA -0.159 4.162 4.320 0.003 0.000 0.217 110 A C 2.544 180.023 177.584 -0.176 0.000 1.191 110 A CA 2.300 54.177 52.037 -0.266 0.000 0.623 110 A CB -1.376 17.509 19.000 -0.191 0.000 0.826 110 A HN 0.460 nan 8.150 nan 0.000 0.444 111 T N 0.254 114.797 114.554 -0.017 0.000 2.684 111 T HA -0.057 4.295 4.350 0.003 0.000 0.267 111 T C 2.214 176.929 174.700 0.026 0.000 1.036 111 T CA 1.767 63.905 62.100 0.063 0.000 1.148 111 T CB -0.521 68.378 68.868 0.051 0.000 0.863 111 T HN 0.627 nan 8.240 nan 0.000 0.436 112 A N 0.263 123.077 122.820 -0.010 0.000 1.940 112 A HA -0.132 4.190 4.320 0.003 0.000 0.219 112 A C 2.085 179.637 177.584 -0.054 0.000 1.176 112 A CA 1.669 53.691 52.037 -0.026 0.000 0.631 112 A CB -0.945 18.039 19.000 -0.027 0.000 0.814 112 A HN 0.638 nan 8.150 nan 0.000 0.446 113 Y N -0.942 119.219 120.300 -0.233 0.000 2.184 113 Y HA -0.110 4.441 4.550 0.003 0.000 0.290 113 Y C 1.633 177.372 175.900 -0.268 0.000 1.129 113 Y CA 1.606 59.511 58.100 -0.324 0.000 1.144 113 Y CB -0.259 37.905 38.460 -0.494 0.000 0.995 113 Y HN 0.259 nan 8.280 nan 0.000 0.513 114 F N 0.444 120.412 119.950 0.029 0.000 2.748 114 F HA -0.051 4.478 4.527 0.003 0.000 0.299 114 F C 1.849 177.416 175.800 -0.388 0.000 1.154 114 F CA 0.390 58.258 58.000 -0.221 0.000 1.446 114 F CB -0.632 38.312 39.000 -0.094 0.000 1.112 114 F HN 0.192 nan 8.300 nan 0.000 0.584 115 N N -0.341 118.311 118.700 -0.079 0.000 2.368 115 N HA -0.045 4.696 4.740 0.003 0.000 0.176 115 N C 2.121 177.531 175.510 -0.167 0.000 1.021 115 N CA 0.721 53.703 53.050 -0.114 0.000 0.888 115 N CB -0.112 38.340 38.487 -0.058 0.000 0.995 115 N HN 0.107 nan 8.380 nan 0.000 0.437 116 V N 1.681 121.474 119.914 -0.202 0.000 2.667 116 V HA -0.077 4.044 4.120 0.003 0.000 0.252 116 V C 2.329 178.272 176.094 -0.252 0.000 1.065 116 V CA 0.918 63.090 62.300 -0.213 0.000 1.083 116 V CB -0.248 31.421 31.823 -0.257 0.000 0.692 116 V HN 0.220 nan 8.190 nan 0.000 0.468 117 L N -0.110 120.913 121.223 -0.334 0.000 2.023 117 L HA -0.120 4.222 4.340 0.003 0.000 0.205 117 L C 2.403 179.077 176.870 -0.327 0.000 1.073 117 L CA 1.921 56.562 54.840 -0.330 0.000 0.745 117 L CB -0.638 41.198 42.059 -0.371 0.000 0.900 117 L HN 0.378 nan 8.230 nan 0.000 0.435 118 N N 0.221 118.622 118.700 -0.498 0.000 2.289 118 N HA -0.163 4.579 4.740 0.003 0.000 0.184 118 N C 1.662 177.096 175.510 -0.127 0.000 1.016 118 N CA 1.299 54.210 53.050 -0.231 0.000 0.872 118 N CB 0.053 38.430 38.487 -0.183 0.000 0.973 118 N HN 0.307 nan 8.380 nan 0.000 0.433 119 A N 0.171 122.905 122.820 -0.143 0.000 1.930 119 A HA -0.028 4.294 4.320 0.003 0.000 0.217 119 A C 2.227 179.747 177.584 -0.106 0.000 1.175 119 A CA 0.855 52.830 52.037 -0.103 0.000 0.627 119 A CB -0.551 18.392 19.000 -0.095 0.000 0.815 119 A HN 0.380 nan 8.150 nan 0.000 0.443 120 I N -0.248 120.247 120.570 -0.125 0.000 2.252 120 I HA -0.213 3.958 4.170 0.003 0.000 0.245 120 I C 1.887 177.906 176.117 -0.163 0.000 1.102 120 I CA 1.364 62.592 61.300 -0.121 0.000 1.385 120 I CB -0.441 37.493 38.000 -0.110 0.000 1.064 120 I HN 0.229 nan 8.210 nan 0.000 0.414 121 D N 0.657 120.938 120.400 -0.197 0.000 2.092 121 D HA -0.162 4.480 4.640 0.003 0.000 0.193 121 D C 2.328 178.390 176.300 -0.397 0.000 0.994 121 D CA 1.179 54.938 54.000 -0.400 0.000 0.828 121 D CB -0.465 40.149 40.800 -0.309 0.000 0.963 121 D HN 0.084 nan 8.370 nan 0.000 0.450 122 V N 0.807 120.618 119.914 -0.173 0.000 2.392 122 V HA -0.222 3.899 4.120 0.003 0.000 0.249 122 V C 2.398 178.457 176.094 -0.059 0.000 1.059 122 V CA 1.120 63.383 62.300 -0.063 0.000 1.051 122 V CB -0.376 31.429 31.823 -0.031 0.000 0.658 122 V HN 0.145 nan 8.190 nan 0.000 0.455 123 L N -0.321 120.848 121.223 -0.091 0.000 2.027 123 L HA -0.089 4.252 4.340 0.003 0.000 0.206 123 L C 2.549 179.374 176.870 -0.075 0.000 1.074 123 L CA 2.154 56.949 54.840 -0.075 0.000 0.745 123 L CB -0.733 41.281 42.059 -0.075 0.000 0.898 123 L HN 0.256 nan 8.230 nan 0.000 0.433 124 S N -1.193 114.440 115.700 -0.111 0.000 2.353 124 S HA -0.191 4.281 4.470 0.003 0.000 0.222 124 S C 1.876 176.498 174.600 0.036 0.000 1.035 124 S CA 1.396 59.552 58.200 -0.074 0.000 1.025 124 S CB -0.530 62.591 63.200 -0.132 0.000 0.902 124 S HN 0.469 nan 8.310 nan 0.000 0.440 125 Y N 1.936 122.207 120.300 -0.048 0.000 2.333 125 Y HA -0.040 4.512 4.550 0.003 0.000 0.290 125 Y C 2.814 178.580 175.900 -0.223 0.000 1.144 125 Y CA 0.424 58.481 58.100 -0.071 0.000 1.228 125 Y CB -1.539 36.948 38.460 0.045 0.000 0.985 125 Y HN 0.230 nan 8.280 nan 0.000 0.542 126 T N -0.643 113.910 114.554 -0.001 0.000 3.014 126 T HA -0.100 4.252 4.350 0.003 0.000 0.263 126 T C 1.760 176.375 174.700 -0.142 0.000 1.078 126 T CA 0.899 62.946 62.100 -0.088 0.000 1.135 126 T CB -0.008 68.826 68.868 -0.057 0.000 0.895 126 T HN 0.416 nan 8.240 nan 0.000 0.480 127 Q N 0.397 120.130 119.800 -0.111 0.000 2.187 127 Q HA 0.173 4.515 4.340 0.003 0.000 0.199 127 Q C 2.633 178.552 176.000 -0.135 0.000 0.957 127 Q CA 0.946 56.687 55.803 -0.104 0.000 0.857 127 Q CB -0.107 28.591 28.738 -0.066 0.000 0.929 127 Q HN 0.495 nan 8.270 nan 0.000 0.453 128 A N 1.256 123.956 122.820 -0.199 0.000 1.897 128 A HA -0.237 4.085 4.320 0.003 0.000 0.215 128 A C 2.001 179.273 177.584 -0.520 0.000 1.181 128 A CA 1.476 53.351 52.037 -0.271 0.000 0.620 128 A CB -0.488 18.377 19.000 -0.225 0.000 0.821 128 A HN 0.376 nan 8.150 nan 0.000 0.443 129 Q N -0.172 119.109 119.800 -0.865 0.000 2.224 129 Q HA -0.161 4.181 4.340 0.003 0.000 0.203 129 Q C 1.982 177.875 176.000 -0.178 0.000 0.970 129 Q CA 1.788 57.193 55.803 -0.664 0.000 0.865 129 Q CB -0.129 28.303 28.738 -0.511 0.000 0.922 129 Q HN 0.679 nan 8.270 nan 0.000 0.445 130 K N 0.415 120.730 120.400 -0.141 0.000 2.044 130 K HA -0.135 4.186 4.320 0.003 0.000 0.204 130 K C 1.656 178.340 176.600 0.140 0.000 1.049 130 K CA 1.396 57.675 56.287 -0.014 0.000 0.945 130 K CB 0.053 32.496 32.500 -0.095 0.000 0.724 130 K HN 0.258 nan 8.250 nan 0.000 0.440 131 E N 0.166 120.401 120.200 0.059 0.000 2.267 131 E HA -0.192 4.160 4.350 0.003 0.000 0.197 131 E C 1.738 178.437 176.600 0.166 0.000 0.998 131 E CA 0.939 57.407 56.400 0.115 0.000 0.830 131 E CB -0.014 29.717 29.700 0.051 0.000 0.751 131 E HN 0.424 nan 8.360 nan 0.000 0.491 132 A N 1.262 124.157 122.820 0.124 0.000 1.843 132 A HA -0.067 4.255 4.320 0.003 0.000 0.213 132 A C 2.058 179.730 177.584 0.147 0.000 1.202 132 A CA 0.580 52.702 52.037 0.142 0.000 0.607 132 A CB -0.432 18.679 19.000 0.186 0.000 0.847 132 A HN 0.125 nan 8.150 nan 0.000 0.445 133 I N -1.012 119.661 120.570 0.172 0.000 3.102 133 I HA -0.235 3.937 4.170 0.003 0.000 0.278 133 I C 2.099 178.332 176.117 0.193 0.000 1.316 133 I CA 1.206 62.618 61.300 0.186 0.000 1.425 133 I CB -0.280 37.871 38.000 0.251 0.000 1.073 133 I HN 0.566 nan 8.210 nan 0.000 0.503 134 Y N 1.366 121.698 120.300 0.053 0.000 2.301 134 Y HA 0.003 4.555 4.550 0.003 0.000 0.295 134 Y C 2.560 178.408 175.900 -0.086 0.000 1.126 134 Y CA 0.906 58.937 58.100 -0.116 0.000 1.154 134 Y CB -0.094 38.342 38.460 -0.040 0.000 1.075 134 Y HN -0.097 nan 8.280 nan 0.000 0.534 135 R N -0.120 120.389 120.500 0.015 0.000 2.080 135 R HA -0.195 4.147 4.340 0.003 0.000 0.236 135 R C 2.178 178.415 176.300 -0.105 0.000 1.137 135 R CA 1.747 57.813 56.100 -0.056 0.000 0.943 135 R CB -0.413 29.911 30.300 0.039 0.000 0.846 135 R HN 0.314 nan 8.270 nan 0.000 0.431 136 Q N 0.587 120.353 119.800 -0.057 0.000 2.181 136 Q HA -0.173 4.168 4.340 0.003 0.000 0.205 136 Q C 2.124 178.053 176.000 -0.119 0.000 0.980 136 Q CA 1.166 56.923 55.803 -0.076 0.000 0.862 136 Q CB -0.247 28.441 28.738 -0.083 0.000 0.905 136 Q HN 0.231 nan 8.270 nan 0.000 0.429 137 L N 1.338 122.449 121.223 -0.185 0.000 1.993 137 L HA -0.134 4.208 4.340 0.003 0.000 0.206 137 L C 2.088 178.801 176.870 -0.261 0.000 1.074 137 L CA 2.107 56.803 54.840 -0.241 0.000 0.746 137 L CB -0.833 41.003 42.059 -0.372 0.000 0.896 137 L HN 0.184 nan 8.230 nan 0.000 0.435 138 D N -1.065 119.086 120.400 -0.414 0.000 2.203 138 D HA -0.316 4.326 4.640 0.003 0.000 0.199 138 D C 1.937 178.149 176.300 -0.146 0.000 0.997 138 D CA 1.790 55.588 54.000 -0.336 0.000 0.863 138 D CB 0.098 40.638 40.800 -0.433 0.000 0.928 138 D HN 0.656 nan 8.370 nan 0.000 0.458 139 Q N -0.199 119.546 119.800 -0.092 0.000 2.062 139 Q HA -0.115 4.226 4.340 0.003 0.000 0.196 139 Q C 2.222 178.267 176.000 0.074 0.000 0.967 139 Q CA 2.225 58.033 55.803 0.008 0.000 0.832 139 Q CB -0.232 28.537 28.738 0.051 0.000 0.899 139 Q HN 0.348 nan 8.270 nan 0.000 0.442 140 T N -2.137 112.473 114.554 0.094 0.000 2.897 140 T HA -0.124 4.228 4.350 0.003 0.000 0.271 140 T C 1.662 176.439 174.700 0.129 0.000 1.084 140 T CA 1.638 63.840 62.100 0.169 0.000 1.123 140 T CB -0.536 68.402 68.868 0.116 0.000 0.865 140 T HN 0.227 nan 8.240 nan 0.000 0.496 141 T N 2.019 116.605 114.554 0.054 0.000 2.770 141 T HA -0.050 4.302 4.350 0.003 0.000 0.263 141 T C 2.163 176.948 174.700 0.142 0.000 1.039 141 T CA 1.360 63.509 62.100 0.081 0.000 1.142 141 T CB -0.295 68.567 68.868 -0.010 0.000 0.868 141 T HN 0.550 nan 8.240 nan 0.000 0.435 142 Q N 0.605 120.447 119.800 0.071 0.000 2.084 142 Q HA -0.024 4.318 4.340 0.003 0.000 0.202 142 Q C 2.613 178.645 176.000 0.054 0.000 0.978 142 Q CA 0.943 56.777 55.803 0.051 0.000 0.844 142 Q CB -0.139 28.611 28.738 0.020 0.000 0.898 142 Q HN 0.305 nan 8.270 nan 0.000 0.426 143 R N -0.111 120.431 120.500 0.070 0.000 2.152 143 R HA -0.111 4.231 4.340 0.003 0.000 0.232 143 R C 1.930 178.272 176.300 0.070 0.000 1.117 143 R CA 0.889 57.014 56.100 0.042 0.000 0.981 143 R CB -0.311 30.008 30.300 0.031 0.000 0.870 143 R HN 0.298 nan 8.270 nan 0.000 0.451 144 F N 1.827 121.773 119.950 -0.007 0.000 2.416 144 F HA 0.084 4.613 4.527 0.003 0.000 0.296 144 F C 1.416 177.209 175.800 -0.011 0.000 1.099 144 F CA 0.627 58.623 58.000 -0.005 0.000 1.427 144 F CB -0.005 38.996 39.000 0.003 0.000 1.079 144 F HN -0.122 nan 8.300 nan 0.000 0.536 145 N N 0.306 118.976 118.700 -0.050 0.000 2.521 145 N HA -0.011 4.731 4.740 0.003 0.000 0.188 145 N C 0.627 176.036 175.510 -0.169 0.000 1.146 145 N CA 0.631 53.605 53.050 -0.127 0.000 0.893 145 N CB 0.472 38.966 38.487 0.011 0.000 0.975 145 N HN 0.216 nan 8.380 nan 0.000 0.451 146 V N -0.553 119.260 119.914 -0.169 0.000 2.991 146 V HA 0.265 4.386 4.120 0.003 0.000 0.355 146 V C 1.141 177.135 176.094 -0.165 0.000 1.384 146 V CA -0.070 62.150 62.300 -0.134 0.000 1.171 146 V CB 0.238 32.013 31.823 -0.079 0.000 1.190 146 V HN 0.245 nan 8.190 nan 0.000 0.540 147 G N 1.328 109.959 108.800 -0.282 0.000 2.402 147 G HA2 -0.299 3.663 3.960 0.003 0.000 0.300 147 G HA3 -0.299 3.663 3.960 0.003 0.000 0.300 147 G C 0.682 175.499 174.900 -0.138 0.000 0.987 147 G CA 1.160 46.099 45.100 -0.269 0.000 0.881 147 G HN 0.575 nan 8.290 nan 0.000 0.512 148 L N -1.052 120.110 121.223 -0.101 0.000 2.592 148 L HA 0.350 4.692 4.340 0.003 0.000 0.227 148 L C 0.858 177.706 176.870 -0.036 0.000 1.127 148 L CA 0.408 55.208 54.840 -0.067 0.000 0.884 148 L CB 0.101 42.114 42.059 -0.076 0.000 1.065 148 L HN 0.404 nan 8.230 nan 0.000 0.457 149 V N -4.567 115.366 119.914 0.031 0.000 3.000 149 V HA 0.765 4.886 4.120 0.003 0.000 0.300 149 V C -0.014 176.231 176.094 0.250 0.000 1.251 149 V CA -1.159 61.209 62.300 0.113 0.000 0.972 149 V CB 1.060 32.972 31.823 0.148 0.000 1.065 149 V HN -0.033 nan 8.190 nan 0.000 0.431 150 A N 2.686 125.628 122.820 0.204 0.000 2.364 150 A HA 0.545 4.867 4.320 0.003 0.000 0.258 150 A C 1.007 178.771 177.584 0.299 0.000 1.131 150 A CA 0.606 52.788 52.037 0.243 0.000 0.800 150 A CB -0.095 18.983 19.000 0.130 0.000 1.086 150 A HN 1.567 nan 8.150 nan 0.000 0.508 151 I N -0.057 120.626 120.570 0.188 0.000 2.546 151 I HA -0.127 4.045 4.170 0.003 0.000 0.255 151 I C 2.555 178.569 176.117 -0.173 0.000 1.163 151 I CA 2.428 63.587 61.300 -0.234 0.000 1.457 151 I CB -0.571 37.334 38.000 -0.158 0.000 1.092 151 I HN 0.817 nan 8.210 nan 0.000 0.434 152 T N -2.618 111.915 114.554 -0.035 0.000 2.803 152 T HA -0.193 4.159 4.350 0.003 0.000 0.269 152 T C 1.636 176.324 174.700 -0.020 0.000 1.052 152 T CA 1.756 63.842 62.100 -0.023 0.000 1.136 152 T CB -0.698 68.178 68.868 0.013 0.000 0.864 152 T HN 0.281 nan 8.240 nan 0.000 0.467 153 D N 0.824 121.233 120.400 0.016 0.000 2.144 153 D HA -0.013 4.628 4.640 0.003 0.000 0.199 153 D C 2.156 178.443 176.300 -0.022 0.000 0.984 153 D CA 0.727 54.754 54.000 0.046 0.000 0.834 153 D CB -0.254 40.647 40.800 0.168 0.000 0.955 153 D HN 0.353 nan 8.370 nan 0.000 0.465 154 V N 0.191 120.043 119.914 -0.105 0.000 2.535 154 V HA -0.137 3.984 4.120 0.003 0.000 0.246 154 V C 2.174 178.191 176.094 -0.129 0.000 1.045 154 V CA 1.198 63.405 62.300 -0.154 0.000 1.058 154 V CB -0.364 31.276 31.823 -0.305 0.000 0.689 154 V HN 0.182 nan 8.190 nan 0.000 0.461 155 Q N -0.131 119.594 119.800 -0.125 0.000 2.224 155 Q HA -0.153 4.188 4.340 0.003 0.000 0.203 155 Q C 2.186 178.160 176.000 -0.042 0.000 0.970 155 Q CA 1.100 56.855 55.803 -0.081 0.000 0.865 155 Q CB -0.173 28.521 28.738 -0.073 0.000 0.922 155 Q HN 0.596 nan 8.270 nan 0.000 0.445 156 N N 0.725 119.402 118.700 -0.037 0.000 2.148 156 N HA -0.078 4.664 4.740 0.003 0.000 0.186 156 N C 1.612 177.113 175.510 -0.014 0.000 1.031 156 N CA 1.341 54.379 53.050 -0.020 0.000 0.848 156 N CB -0.023 38.453 38.487 -0.019 0.000 1.005 156 N HN 0.172 nan 8.380 nan 0.000 0.427 157 A N 1.378 124.178 122.820 -0.033 0.000 2.070 157 A HA -0.058 4.264 4.320 0.003 0.000 0.220 157 A C 2.238 179.835 177.584 0.021 0.000 1.159 157 A CA 0.791 52.814 52.037 -0.023 0.000 0.656 157 A CB -0.222 18.736 19.000 -0.071 0.000 0.800 157 A HN 0.175 nan 8.150 nan 0.000 0.453 158 R N -0.442 120.061 120.500 0.004 0.000 2.062 158 R HA 0.041 4.383 4.340 0.003 0.000 0.226 158 R C 2.532 178.897 176.300 0.108 0.000 1.125 158 R CA 1.379 57.506 56.100 0.045 0.000 0.966 158 R CB -1.235 29.063 30.300 -0.002 0.000 0.861 158 R HN 0.488 nan 8.270 nan 0.000 0.433 159 A N 1.301 124.154 122.820 0.054 0.000 1.865 159 A HA -0.217 4.104 4.320 0.003 0.000 0.217 159 A C 2.084 179.704 177.584 0.061 0.000 1.191 159 A CA 1.525 53.591 52.037 0.048 0.000 0.623 159 A CB -0.615 18.397 19.000 0.020 0.000 0.826 159 A HN 0.385 nan 8.150 nan 0.000 0.444 160 Q N -2.451 117.386 119.800 0.061 0.000 2.364 160 Q HA -0.173 4.169 4.340 0.003 0.000 0.209 160 Q C 1.791 177.846 176.000 0.093 0.000 0.977 160 Q CA 1.406 57.243 55.803 0.057 0.000 0.885 160 Q CB -0.206 28.559 28.738 0.045 0.000 0.941 160 Q HN 0.857 nan 8.270 nan 0.000 0.464 161 Y N 1.454 121.757 120.300 0.005 0.000 2.206 161 Y HA -0.163 4.389 4.550 0.003 0.000 0.292 161 Y C 1.605 177.512 175.900 0.012 0.000 1.123 161 Y CA 1.435 59.547 58.100 0.020 0.000 1.142 161 Y CB 0.050 38.538 38.460 0.046 0.000 1.006 161 Y HN 0.046 nan 8.280 nan 0.000 0.518 162 D N -0.719 119.717 120.400 0.060 0.000 2.123 162 D HA -0.182 4.459 4.640 0.003 0.000 0.196 162 D C 2.129 178.374 176.300 -0.093 0.000 0.992 162 D CA 1.939 55.919 54.000 -0.033 0.000 0.833 162 D CB -0.581 40.240 40.800 0.036 0.000 0.954 162 D HN 0.329 nan 8.370 nan 0.000 0.455 163 T N 0.146 114.668 114.554 -0.054 0.000 2.708 163 T HA -0.103 4.249 4.350 0.003 0.000 0.266 163 T C 2.122 176.767 174.700 -0.091 0.000 1.037 163 T CA 0.738 62.805 62.100 -0.054 0.000 1.146 163 T CB -0.258 68.597 68.868 -0.022 0.000 0.865 163 T HN -0.051 nan 8.240 nan 0.000 0.435 164 V N 1.515 121.353 119.914 -0.128 0.000 2.490 164 V HA -0.115 4.007 4.120 0.003 0.000 0.250 164 V C 2.387 178.361 176.094 -0.199 0.000 1.061 164 V CA 1.343 63.551 62.300 -0.152 0.000 1.064 164 V CB -0.586 31.135 31.823 -0.170 0.000 0.670 164 V HN 0.465 nan 8.190 nan 0.000 0.461 165 L N -0.019 121.042 121.223 -0.271 0.000 2.056 165 L HA -0.121 4.221 4.340 0.003 0.000 0.207 165 L C 2.722 179.508 176.870 -0.139 0.000 1.078 165 L CA 1.521 56.217 54.840 -0.240 0.000 0.749 165 L CB -0.830 41.068 42.059 -0.269 0.000 0.901 165 L HN 0.353 nan 8.230 nan 0.000 0.433 166 A N 0.193 122.948 122.820 -0.108 0.000 2.024 166 A HA -0.199 4.123 4.320 0.003 0.000 0.220 166 A C 1.984 179.530 177.584 -0.064 0.000 1.164 166 A CA 1.842 53.836 52.037 -0.071 0.000 0.643 166 A CB -0.454 18.514 19.000 -0.053 0.000 0.806 166 A HN 0.460 nan 8.150 nan 0.000 0.451 167 N N -0.431 118.225 118.700 -0.073 0.000 2.197 167 N HA -0.093 4.649 4.740 0.003 0.000 0.184 167 N C 1.671 177.142 175.510 -0.065 0.000 1.030 167 N CA 1.175 54.189 53.050 -0.059 0.000 0.851 167 N CB -0.635 37.819 38.487 -0.055 0.000 1.003 167 N HN 0.659 nan 8.380 nan 0.000 0.430 168 E N 1.310 121.458 120.200 -0.086 0.000 2.233 168 E HA -0.202 4.150 4.350 0.003 0.000 0.199 168 E C 1.909 178.466 176.600 -0.071 0.000 1.004 168 E CA 0.598 56.947 56.400 -0.085 0.000 0.819 168 E CB -0.086 29.547 29.700 -0.112 0.000 0.738 168 E HN 0.313 nan 8.360 nan 0.000 0.478 169 L N 0.640 121.821 121.223 -0.070 0.000 1.976 169 L HA -0.176 4.165 4.340 0.003 0.000 0.209 169 L C 2.820 179.662 176.870 -0.045 0.000 1.071 169 L CA 2.375 57.181 54.840 -0.056 0.000 0.746 169 L CB -0.722 41.305 42.059 -0.054 0.000 0.890 169 L HN 0.244 nan 8.230 nan 0.000 0.432 170 T N -2.439 112.090 114.554 -0.042 0.000 2.857 170 T HA -0.017 4.335 4.350 0.003 0.000 0.266 170 T C 1.937 176.616 174.700 -0.035 0.000 1.048 170 T CA 0.795 62.875 62.100 -0.034 0.000 1.139 170 T CB -0.605 68.246 68.868 -0.029 0.000 0.874 170 T HN 0.433 nan 8.240 nan 0.000 0.455 171 A N 1.728 124.525 122.820 -0.039 0.000 2.032 171 A HA -0.073 4.249 4.320 0.003 0.000 0.221 171 A C 2.460 180.018 177.584 -0.044 0.000 1.165 171 A CA 1.880 53.893 52.037 -0.040 0.000 0.645 171 A CB -0.781 18.194 19.000 -0.042 0.000 0.807 171 A HN 0.626 nan 8.150 nan 0.000 0.453 172 R N -0.579 119.895 120.500 -0.044 0.000 2.173 172 R HA -0.029 4.313 4.340 0.003 0.000 0.208 172 R C 1.909 178.187 176.300 -0.036 0.000 1.035 172 R CA 1.200 57.274 56.100 -0.043 0.000 1.004 172 R CB -0.291 29.981 30.300 -0.045 0.000 0.917 172 R HN 0.549 nan 8.270 nan 0.000 0.462 173 N N 0.258 118.939 118.700 -0.033 0.000 2.270 173 N HA -0.089 4.653 4.740 0.003 0.000 0.181 173 N C 0.967 176.464 175.510 -0.023 0.000 1.016 173 N CA 1.669 54.704 53.050 -0.026 0.000 0.870 173 N CB -0.037 38.435 38.487 -0.024 0.000 0.979 173 N HN 0.361 nan 8.380 nan 0.000 0.431 174 N N -0.448 118.235 118.700 -0.027 0.000 2.216 174 N HA -0.098 4.644 4.740 0.003 0.000 0.183 174 N C 1.462 176.953 175.510 -0.032 0.000 1.017 174 N CA 0.584 53.618 53.050 -0.027 0.000 0.861 174 N CB -0.040 38.430 38.487 -0.029 0.000 0.986 174 N HN 0.178 nan 8.380 nan 0.000 0.428 175 L N 1.503 122.702 121.223 -0.039 0.000 2.131 175 L HA -0.127 4.215 4.340 0.003 0.000 0.210 175 L C 1.317 178.170 176.870 -0.028 0.000 1.092 175 L CA 1.773 56.586 54.840 -0.045 0.000 0.759 175 L CB -0.370 41.659 42.059 -0.051 0.000 0.903 175 L HN 0.022 nan 8.230 nan 0.000 0.435 176 D N -0.144 120.245 120.400 -0.019 0.000 2.075 176 D HA -0.140 4.502 4.640 0.003 0.000 0.196 176 D C 1.787 178.095 176.300 0.013 0.000 0.985 176 D CA 1.327 55.326 54.000 -0.002 0.000 0.834 176 D CB -0.368 40.427 40.800 -0.008 0.000 0.987 176 D HN 0.331 nan 8.370 nan 0.000 0.452 177 N N 0.621 119.323 118.700 0.004 0.000 2.513 177 N HA -0.094 4.648 4.740 0.003 0.000 0.187 177 N C 1.353 176.865 175.510 0.004 0.000 1.056 177 N CA 0.699 53.755 53.050 0.009 0.000 0.907 177 N CB -0.095 38.392 38.487 0.001 0.000 0.954 177 N HN 0.131 nan 8.380 nan 0.000 0.445 178 A N -0.201 122.614 122.820 -0.009 0.000 2.072 178 A HA 0.077 4.399 4.320 0.003 0.000 0.216 178 A C 2.261 179.834 177.584 -0.019 0.000 1.156 178 A CA 0.441 52.463 52.037 -0.025 0.000 0.701 178 A CB 0.005 18.976 19.000 -0.050 0.000 0.816 178 A HN 0.103 nan 8.150 nan 0.000 0.458 179 V N -0.073 119.848 119.914 0.013 0.000 2.725 179 V HA -0.075 4.046 4.120 0.003 0.000 0.247 179 V C 2.267 178.412 176.094 0.086 0.000 1.058 179 V CA 1.423 63.756 62.300 0.055 0.000 1.080 179 V CB -0.364 31.520 31.823 0.103 0.000 0.713 179 V HN 0.436 nan 8.190 nan 0.000 0.465 180 E N -0.018 120.235 120.200 0.088 0.000 2.150 180 E HA -0.178 4.174 4.350 0.003 0.000 0.193 180 E C 2.306 178.914 176.600 0.014 0.000 0.985 180 E CA 0.836 57.288 56.400 0.087 0.000 0.814 180 E CB -0.144 29.605 29.700 0.081 0.000 0.752 180 E HN 0.548 nan 8.360 nan 0.000 0.466 181 Q N 0.389 120.191 119.800 0.004 0.000 1.993 181 Q HA -0.119 4.222 4.340 0.003 0.000 0.202 181 Q C 2.409 178.392 176.000 -0.027 0.000 0.984 181 Q CA 0.705 56.499 55.803 -0.013 0.000 0.837 181 Q CB -0.811 27.917 28.738 -0.016 0.000 0.902 181 Q HN 0.221 nan 8.270 nan 0.000 0.423 182 L N 1.319 122.524 121.223 -0.030 0.000 2.012 182 L HA -0.223 4.119 4.340 0.003 0.000 0.210 182 L C 2.547 179.392 176.870 -0.041 0.000 1.073 182 L CA 1.873 56.692 54.840 -0.035 0.000 0.748 182 L CB -0.564 41.466 42.059 -0.048 0.000 0.891 182 L HN 0.132 nan 8.230 nan 0.000 0.431 183 R N -0.041 120.399 120.500 -0.101 0.000 2.094 183 R HA -0.262 4.080 4.340 0.003 0.000 0.239 183 R C 2.321 178.511 176.300 -0.185 0.000 1.137 183 R CA 2.378 58.308 56.100 -0.284 0.000 0.943 183 R CB -1.055 28.872 30.300 -0.622 0.000 0.850 183 R HN 0.648 nan 8.270 nan 0.000 0.433 184 Q N -0.365 119.368 119.800 -0.113 0.000 2.096 184 Q HA -0.142 4.200 4.340 0.003 0.000 0.204 184 Q C 2.106 178.076 176.000 -0.051 0.000 0.982 184 Q CA 2.282 58.044 55.803 -0.069 0.000 0.850 184 Q CB -0.141 28.574 28.738 -0.038 0.000 0.901 184 Q HN 0.571 nan 8.270 nan 0.000 0.422 185 I N 0.131 120.678 120.570 -0.039 0.000 2.233 185 I HA -0.200 3.972 4.170 0.003 0.000 0.243 185 I C 2.499 178.601 176.117 -0.025 0.000 1.093 185 I CA 1.620 62.905 61.300 -0.025 0.000 1.380 185 I CB -0.332 37.658 38.000 -0.016 0.000 1.067 185 I HN 0.408 nan 8.210 nan 0.000 0.413 186 T N -2.525 112.022 114.554 -0.013 0.000 3.035 186 T HA 0.221 4.573 4.350 0.003 0.000 0.259 186 T C 1.650 176.342 174.700 -0.013 0.000 1.078 186 T CA 0.695 62.804 62.100 0.014 0.000 1.132 186 T CB 0.524 69.466 68.868 0.124 0.000 0.900 186 T HN 0.518 nan 8.240 nan 0.000 0.480 187 G N 1.306 110.069 108.800 -0.062 0.000 2.175 187 G HA2 -0.209 3.753 3.960 0.003 0.000 0.244 187 G HA3 -0.209 3.753 3.960 0.003 0.000 0.244 187 G C -0.002 174.799 174.900 -0.166 0.000 0.982 187 G CA 0.047 45.085 45.100 -0.103 0.000 0.641 187 G HN 0.650 nan 8.290 nan 0.000 0.527 188 N N -0.895 117.705 118.700 -0.165 0.000 2.545 188 N HA 0.725 5.467 4.740 0.003 0.000 0.289 188 N C -1.331 173.942 175.510 -0.396 0.000 1.279 188 N CA -0.372 52.504 53.050 -0.290 0.000 0.824 188 N CB 1.099 39.331 38.487 -0.425 0.000 1.395 188 N HN 0.063 nan 8.380 nan 0.000 0.526 189 Y N 0.022 120.177 120.300 -0.241 0.000 2.446 189 Y HA 0.429 4.980 4.550 0.003 0.000 0.345 189 Y C -0.805 174.928 175.900 -0.278 0.000 0.984 189 Y CA -0.530 57.517 58.100 -0.088 0.000 1.058 189 Y CB 1.199 39.619 38.460 -0.066 0.000 1.220 189 Y HN 0.340 nan 8.280 nan 0.000 0.455 190 Y N 3.147 123.533 120.300 0.144 0.000 2.376 190 Y HA 0.377 4.929 4.550 0.003 0.000 0.340 190 Y C -1.845 174.086 175.900 0.052 0.000 0.965 190 Y CA -2.705 55.440 58.100 0.075 0.000 1.078 190 Y CB 1.461 39.944 38.460 0.040 0.000 1.193 190 Y HN 0.430 nan 8.280 nan 0.000 0.452 191 P HA -0.056 nan 4.420 nan 0.000 0.220 191 P C -0.838 176.511 177.300 0.082 0.000 1.152 191 P CA 1.060 64.207 63.100 0.079 0.000 0.812 191 P CB 0.503 32.230 31.700 0.046 0.000 0.792 192 E N -1.846 118.425 120.200 0.119 0.000 2.390 192 E HA 0.536 4.887 4.350 0.003 0.000 0.280 192 E C -1.413 175.246 176.600 0.098 0.000 0.992 192 E CA -0.870 55.579 56.400 0.082 0.000 0.790 192 E CB 0.916 30.654 29.700 0.063 0.000 1.248 192 E HN -0.175 nan 8.360 nan 0.000 0.447 193 L N 0.575 121.814 121.223 0.027 0.000 2.333 193 L HA 0.766 5.108 4.340 0.003 0.000 0.263 193 L C -0.376 176.546 176.870 0.087 0.000 1.014 193 L CA -1.509 53.344 54.840 0.021 0.000 0.820 193 L CB 2.083 43.979 42.059 -0.272 0.000 1.352 193 L HN 0.809 nan 8.230 nan 0.000 0.421 194 A N 1.457 124.400 122.820 0.205 0.000 2.395 194 A HA 0.624 4.945 4.320 0.003 0.000 0.286 194 A C 0.355 178.085 177.584 0.243 0.000 1.193 194 A CA -0.170 51.987 52.037 0.201 0.000 0.852 194 A CB -0.020 19.101 19.000 0.201 0.000 1.118 194 A HN 0.730 nan 8.150 nan 0.000 0.524 195 A N 2.604 125.525 122.820 0.168 0.000 2.366 195 A HA 0.495 4.817 4.320 0.003 0.000 0.249 195 A C 0.316 178.036 177.584 0.227 0.000 1.084 195 A CA -0.492 51.657 52.037 0.188 0.000 0.794 195 A CB 0.064 19.132 19.000 0.113 0.000 1.034 195 A HN 1.438 nan 8.150 nan 0.000 0.491 196 L N 1.684 123.070 121.223 0.271 0.000 2.513 196 L HA 0.025 4.367 4.340 0.003 0.000 0.272 196 L C 0.581 177.523 176.870 0.119 0.000 1.187 196 L CA 0.331 55.295 54.840 0.206 0.000 0.895 196 L CB -0.162 41.938 42.059 0.067 0.000 1.147 196 L HN 0.727 nan 8.230 nan 0.000 0.483 197 N N 4.402 123.189 118.700 0.144 0.000 2.508 197 N HA 0.015 4.757 4.740 0.003 0.000 0.253 197 N C 1.094 176.673 175.510 0.115 0.000 1.145 197 N CA 0.137 53.255 53.050 0.113 0.000 0.973 197 N CB 0.693 39.249 38.487 0.115 0.000 1.305 197 N HN 0.665 nan 8.380 nan 0.000 0.506 198 V N 1.682 121.625 119.914 0.049 0.000 2.660 198 V HA -0.232 3.890 4.120 0.003 0.000 0.257 198 V C 1.464 177.601 176.094 0.072 0.000 1.088 198 V CA 1.518 63.827 62.300 0.015 0.000 1.106 198 V CB -0.598 31.204 31.823 -0.034 0.000 0.686 198 V HN 0.420 nan 8.190 nan 0.000 0.481 199 E N 1.502 121.745 120.200 0.073 0.000 2.033 199 E HA -0.044 4.308 4.350 0.003 0.000 0.189 199 E C 1.862 178.509 176.600 0.079 0.000 0.979 199 E CA 1.407 57.845 56.400 0.064 0.000 0.802 199 E CB -0.572 29.157 29.700 0.048 0.000 0.763 199 E HN 0.764 nan 8.360 nan 0.000 0.449 200 N N -0.091 118.662 118.700 0.087 0.000 2.501 200 N HA 0.020 4.762 4.740 0.003 0.000 0.195 200 N C -0.590 174.963 175.510 0.072 0.000 1.213 200 N CA -0.340 52.749 53.050 0.065 0.000 0.864 200 N CB 0.026 38.546 38.487 0.054 0.000 0.999 200 N HN 0.024 nan 8.380 nan 0.000 0.454 201 F N 2.389 122.323 119.950 -0.027 0.000 2.456 201 F HA 0.216 4.745 4.527 0.003 0.000 0.358 201 F C 0.020 175.777 175.800 -0.073 0.000 1.095 201 F CA 0.049 58.019 58.000 -0.050 0.000 1.216 201 F CB 0.467 39.419 39.000 -0.080 0.000 1.125 201 F HN -0.253 nan 8.300 nan 0.000 0.549 202 K N 3.687 123.687 120.400 -0.666 0.000 2.525 202 K HA 0.285 4.607 4.320 0.003 0.000 0.254 202 K C -0.723 175.484 176.600 -0.654 0.000 0.934 202 K CA -0.928 55.092 56.287 -0.444 0.000 0.802 202 K CB 2.019 34.384 32.500 -0.224 0.000 1.295 202 K HN 0.662 nan 8.250 nan 0.000 0.433 203 T N -1.461 112.782 114.554 -0.518 0.000 2.849 203 T HA 0.378 4.730 4.350 0.003 0.000 0.284 203 T C -0.349 174.240 174.700 -0.185 0.000 1.004 203 T CA -0.618 61.120 62.100 -0.603 0.000 1.021 203 T CB 0.926 69.424 68.868 -0.617 0.000 1.013 203 T HN 0.347 nan 8.240 nan 0.000 0.527 204 D N 0.835 121.265 120.400 0.049 0.000 2.602 204 D HA 0.200 4.842 4.640 0.003 0.000 0.245 204 D C -0.467 175.901 176.300 0.113 0.000 1.325 204 D CA -0.589 53.453 54.000 0.071 0.000 0.952 204 D CB 1.899 42.744 40.800 0.074 0.000 1.317 204 D HN 0.650 nan 8.370 nan 0.000 0.577 205 K N 3.411 123.850 120.400 0.065 0.000 2.511 205 K HA -0.003 4.318 4.320 0.003 0.000 0.277 205 K C -2.076 174.587 176.600 0.104 0.000 1.025 205 K CA -0.482 55.849 56.287 0.074 0.000 1.112 205 K CB 0.439 32.971 32.500 0.053 0.000 0.859 205 K HN 0.161 nan 8.250 nan 0.000 0.485 206 P HA 0.040 nan 4.420 nan 0.000 0.276 206 P C -0.848 176.583 177.300 0.218 0.000 1.252 206 P CA -0.409 62.799 63.100 0.180 0.000 0.802 206 P CB 0.672 32.510 31.700 0.229 0.000 1.035 207 Q N 0.519 120.403 119.800 0.139 0.000 2.414 207 Q HA 0.113 4.455 4.340 0.003 0.000 0.288 207 Q C -1.960 174.063 176.000 0.038 0.000 1.086 207 Q CA -1.057 54.786 55.803 0.068 0.000 0.943 207 Q CB -1.296 27.450 28.738 0.013 0.000 1.282 207 Q HN 0.386 nan 8.270 nan 0.000 0.438 208 P HA -0.078 nan 4.420 nan 0.000 0.267 208 P C 0.927 177.947 177.300 -0.466 0.000 1.200 208 P CA 0.055 63.055 63.100 -0.167 0.000 0.772 208 P CB 0.502 32.145 31.700 -0.095 0.000 0.855 209 V N 2.952 122.260 119.914 -1.009 0.000 2.392 209 V HA -0.309 3.813 4.120 0.003 0.000 0.249 209 V C 1.911 177.748 176.094 -0.429 0.000 1.059 209 V CA 2.316 63.991 62.300 -1.041 0.000 1.051 209 V CB -1.031 30.125 31.823 -1.112 0.000 0.658 209 V HN 0.548 nan 8.190 nan 0.000 0.455 210 N N -0.144 118.380 118.700 -0.294 0.000 2.104 210 N HA -0.133 4.609 4.740 0.003 0.000 0.190 210 N C 1.792 177.229 175.510 -0.122 0.000 1.024 210 N CA 1.730 54.683 53.050 -0.161 0.000 0.853 210 N CB -0.405 38.017 38.487 -0.109 0.000 1.008 210 N HN 0.564 nan 8.380 nan 0.000 0.424 211 A N 0.422 123.169 122.820 -0.121 0.000 1.873 211 A HA -0.055 4.267 4.320 0.003 0.000 0.215 211 A C 2.174 179.709 177.584 -0.081 0.000 1.186 211 A CA 0.862 52.851 52.037 -0.079 0.000 0.616 211 A CB -0.774 18.188 19.000 -0.063 0.000 0.823 211 A HN 0.249 nan 8.150 nan 0.000 0.442 212 L N -0.866 120.288 121.223 -0.114 0.000 1.971 212 L HA -0.249 4.093 4.340 0.003 0.000 0.215 212 L C 2.679 179.500 176.870 -0.082 0.000 1.072 212 L CA 1.777 56.561 54.840 -0.093 0.000 0.758 212 L CB -0.646 41.340 42.059 -0.122 0.000 0.889 212 L HN 0.445 nan 8.230 nan 0.000 0.433 213 L N -0.246 120.914 121.223 -0.105 0.000 2.043 213 L HA -0.288 4.054 4.340 0.003 0.000 0.212 213 L C 2.715 179.551 176.870 -0.056 0.000 1.075 213 L CA 1.636 56.424 54.840 -0.086 0.000 0.752 213 L CB -0.198 41.806 42.059 -0.093 0.000 0.891 213 L HN 0.232 nan 8.230 nan 0.000 0.432 214 K N -0.775 119.597 120.400 -0.047 0.000 2.148 214 K HA -0.236 4.086 4.320 0.003 0.000 0.204 214 K C 1.929 178.520 176.600 -0.016 0.000 1.050 214 K CA 1.521 57.795 56.287 -0.022 0.000 0.942 214 K CB -0.007 32.481 32.500 -0.021 0.000 0.724 214 K HN 0.389 nan 8.250 nan 0.000 0.446 215 E N 0.800 120.985 120.200 -0.025 0.000 2.076 215 E HA -0.106 4.246 4.350 0.003 0.000 0.190 215 E C 1.930 178.521 176.600 -0.016 0.000 0.979 215 E CA 0.838 57.227 56.400 -0.017 0.000 0.807 215 E CB -0.019 29.669 29.700 -0.019 0.000 0.761 215 E HN 0.250 nan 8.360 nan 0.000 0.454 216 A N 1.130 123.934 122.820 -0.027 0.000 1.948 216 A HA -0.259 4.063 4.320 0.003 0.000 0.220 216 A C 1.996 179.567 177.584 -0.022 0.000 1.177 216 A CA 1.802 53.821 52.037 -0.029 0.000 0.636 216 A CB -0.676 18.296 19.000 -0.046 0.000 0.815 216 A HN 0.417 nan 8.150 nan 0.000 0.449 217 E N -0.813 119.377 120.200 -0.017 0.000 2.463 217 E HA -0.100 4.252 4.350 0.003 0.000 0.201 217 E C 0.731 177.353 176.600 0.037 0.000 1.045 217 E CA 0.898 57.310 56.400 0.019 0.000 0.872 217 E CB 0.013 29.741 29.700 0.047 0.000 0.797 217 E HN 0.614 nan 8.360 nan 0.000 0.538 218 K N -1.107 119.304 120.400 0.019 0.000 2.564 218 K HA 0.242 4.564 4.320 0.003 0.000 0.201 218 K C 0.560 177.168 176.600 0.014 0.000 1.086 218 K CA -0.164 56.135 56.287 0.020 0.000 1.062 218 K CB 1.005 33.515 32.500 0.016 0.000 0.849 218 K HN -0.149 nan 8.250 nan 0.000 0.529 219 R N -0.373 120.132 120.500 0.008 0.000 2.729 219 R HA 0.058 4.399 4.340 0.003 0.000 0.215 219 R C -0.045 176.257 176.300 0.002 0.000 0.970 219 R CA -0.190 55.913 56.100 0.005 0.000 1.196 219 R CB -0.313 29.986 30.300 -0.001 0.000 1.670 219 R HN 0.065 nan 8.270 nan 0.000 0.575 220 N N 2.838 121.536 118.700 -0.003 0.000 2.315 220 N HA -0.069 4.673 4.740 0.003 0.000 0.270 220 N C 1.241 176.752 175.510 0.002 0.000 1.329 220 N CA 0.202 53.247 53.050 -0.007 0.000 0.860 220 N CB 0.356 38.832 38.487 -0.018 0.000 1.095 220 N HN 0.123 nan 8.380 nan 0.000 0.487 221 L N 2.080 123.304 121.223 0.001 0.000 2.187 221 L HA -0.207 4.134 4.340 0.003 0.000 0.213 221 L C 1.984 178.862 176.870 0.013 0.000 1.100 221 L CA 0.958 55.803 54.840 0.009 0.000 0.765 221 L CB -0.341 41.720 42.059 0.004 0.000 0.904 221 L HN 0.564 nan 8.230 nan 0.000 0.437 222 S N -0.138 115.565 115.700 0.006 0.000 2.362 222 S HA -0.117 4.355 4.470 0.003 0.000 0.221 222 S C 1.799 176.407 174.600 0.014 0.000 1.032 222 S CA 0.734 58.939 58.200 0.008 0.000 0.973 222 S CB -0.220 62.980 63.200 0.001 0.000 0.849 222 S HN 0.235 nan 8.310 nan 0.000 0.465 223 L N 1.761 122.992 121.223 0.014 0.000 2.131 223 L HA 0.042 4.383 4.340 0.003 0.000 0.210 223 L C 1.958 178.848 176.870 0.033 0.000 1.092 223 L CA 1.168 56.025 54.840 0.029 0.000 0.759 223 L CB -0.647 41.432 42.059 0.034 0.000 0.903 223 L HN 0.258 nan 8.230 nan 0.000 0.435 224 L N -0.764 120.476 121.223 0.028 0.000 2.046 224 L HA -0.221 4.121 4.340 0.003 0.000 0.208 224 L C 2.438 179.328 176.870 0.033 0.000 1.077 224 L CA 1.787 56.646 54.840 0.032 0.000 0.747 224 L CB -0.678 41.400 42.059 0.032 0.000 0.896 224 L HN 0.394 nan 8.230 nan 0.000 0.432 225 Q N -0.871 118.947 119.800 0.030 0.000 2.119 225 Q HA -0.147 4.194 4.340 0.003 0.000 0.201 225 Q C 2.231 178.245 176.000 0.023 0.000 0.972 225 Q CA 1.429 57.250 55.803 0.029 0.000 0.847 225 Q CB -0.281 28.474 28.738 0.028 0.000 0.903 225 Q HN 0.703 nan 8.270 nan 0.000 0.433 226 A N 1.191 124.023 122.820 0.019 0.000 1.978 226 A HA -0.234 4.087 4.320 0.003 0.000 0.220 226 A C 1.949 179.538 177.584 0.008 0.000 1.170 226 A CA 1.384 53.427 52.037 0.010 0.000 0.636 226 A CB -0.345 18.663 19.000 0.013 0.000 0.810 226 A HN 0.245 nan 8.150 nan 0.000 0.448 227 R N -0.559 119.954 120.500 0.021 0.000 2.055 227 R HA 0.040 4.381 4.340 0.003 0.000 0.228 227 R C 2.115 178.435 176.300 0.034 0.000 1.143 227 R CA 1.334 57.450 56.100 0.027 0.000 0.945 227 R CB -0.588 29.732 30.300 0.034 0.000 0.841 227 R HN 0.449 nan 8.270 nan 0.000 0.429 228 L N 0.580 121.823 121.223 0.035 0.000 2.013 228 L HA -0.232 4.110 4.340 0.003 0.000 0.212 228 L C 2.368 179.260 176.870 0.037 0.000 1.073 228 L CA 1.513 56.375 54.840 0.037 0.000 0.753 228 L CB -0.592 41.489 42.059 0.036 0.000 0.890 228 L HN 0.228 nan 8.230 nan 0.000 0.432 229 S N -1.028 114.688 115.700 0.027 0.000 2.419 229 S HA -0.237 4.235 4.470 0.003 0.000 0.233 229 S C 1.859 176.476 174.600 0.029 0.000 1.016 229 S CA 1.140 59.354 58.200 0.024 0.000 0.974 229 S CB -0.166 63.040 63.200 0.011 0.000 0.786 229 S HN 0.439 nan 8.310 nan 0.000 0.492 230 Q N 0.967 120.778 119.800 0.019 0.000 2.123 230 Q HA -0.175 4.167 4.340 0.003 0.000 0.199 230 Q C 1.753 177.848 176.000 0.158 0.000 0.966 230 Q CA 1.582 57.389 55.803 0.007 0.000 0.845 230 Q CB -0.151 28.558 28.738 -0.047 0.000 0.907 230 Q HN 0.592 nan 8.270 nan 0.000 0.439 231 D N -0.022 120.455 120.400 0.128 0.000 2.097 231 D HA -0.212 4.430 4.640 0.003 0.000 0.195 231 D C 1.971 178.346 176.300 0.125 0.000 0.989 231 D CA 1.091 55.174 54.000 0.139 0.000 0.827 231 D CB -0.152 40.697 40.800 0.082 0.000 0.966 231 D HN 0.275 nan 8.370 nan 0.000 0.456 232 L N 0.559 121.835 121.223 0.088 0.000 2.081 232 L HA -0.078 4.264 4.340 0.003 0.000 0.212 232 L C 2.207 179.136 176.870 0.099 0.000 1.080 232 L CA 2.133 57.013 54.840 0.068 0.000 0.754 232 L CB -0.998 41.086 42.059 0.041 0.000 0.893 232 L HN 0.165 nan 8.230 nan 0.000 0.433 233 A N -0.594 122.320 122.820 0.157 0.000 1.933 233 A HA -0.263 4.059 4.320 0.003 0.000 0.218 233 A C 2.541 180.294 177.584 0.281 0.000 1.175 233 A CA 1.880 54.058 52.037 0.234 0.000 0.628 233 A CB -0.637 18.530 19.000 0.279 0.000 0.814 233 A HN 0.530 nan 8.150 nan 0.000 0.444 234 R N -0.620 120.054 120.500 0.289 0.000 2.066 234 R HA -0.166 4.176 4.340 0.003 0.000 0.232 234 R C 2.130 178.413 176.300 -0.030 0.000 1.131 234 R CA 1.708 57.793 56.100 -0.025 0.000 0.955 234 R CB -0.263 29.994 30.300 -0.072 0.000 0.851 234 R HN 0.440 nan 8.270 nan 0.000 0.432 235 E N 0.851 121.064 120.200 0.022 0.000 2.118 235 E HA -0.220 4.132 4.350 0.003 0.000 0.195 235 E C 1.836 178.438 176.600 0.003 0.000 0.992 235 E CA 1.728 58.132 56.400 0.007 0.000 0.804 235 E CB 0.006 29.718 29.700 0.019 0.000 0.741 235 E HN 0.469 nan 8.360 nan 0.000 0.458 236 Q N -0.529 119.283 119.800 0.020 0.000 2.230 236 Q HA -0.040 4.302 4.340 0.003 0.000 0.202 236 Q C 2.253 178.251 176.000 -0.003 0.000 0.963 236 Q CA 1.026 56.837 55.803 0.014 0.000 0.866 236 Q CB -0.012 28.746 28.738 0.034 0.000 0.931 236 Q HN 0.399 nan 8.270 nan 0.000 0.452 237 I N 0.514 121.074 120.570 -0.017 0.000 2.179 237 I HA -0.299 3.873 4.170 0.003 0.000 0.242 237 I C 2.287 178.374 176.117 -0.049 0.000 1.088 237 I CA 1.279 62.551 61.300 -0.047 0.000 1.357 237 I CB -0.257 37.673 38.000 -0.116 0.000 1.051 237 I HN 0.165 nan 8.210 nan 0.000 0.409 238 R N 0.440 120.910 120.500 -0.049 0.000 2.083 238 R HA -0.263 4.078 4.340 0.003 0.000 0.237 238 R C 2.328 178.611 176.300 -0.028 0.000 1.137 238 R CA 1.835 57.914 56.100 -0.035 0.000 0.951 238 R CB -0.551 29.732 30.300 -0.028 0.000 0.851 238 R HN 0.445 nan 8.270 nan 0.000 0.434 239 Q N 0.550 120.335 119.800 -0.025 0.000 2.096 239 Q HA -0.256 4.086 4.340 0.003 0.000 0.208 239 Q C 2.060 178.031 176.000 -0.048 0.000 0.993 239 Q CA 2.114 57.899 55.803 -0.029 0.000 0.862 239 Q CB -0.186 28.539 28.738 -0.022 0.000 0.915 239 Q HN 0.427 nan 8.270 nan 0.000 0.416 240 A N 0.604 123.393 122.820 -0.052 0.000 1.908 240 A HA -0.266 4.056 4.320 0.003 0.000 0.218 240 A C 1.932 179.439 177.584 -0.129 0.000 1.181 240 A CA 1.841 53.831 52.037 -0.079 0.000 0.627 240 A CB -0.658 18.307 19.000 -0.059 0.000 0.818 240 A HN 0.622 nan 8.150 nan 0.000 0.445 241 Q N -0.483 119.265 119.800 -0.087 0.000 2.226 241 Q HA -0.167 4.175 4.340 0.003 0.000 0.204 241 Q C 1.046 177.004 176.000 -0.070 0.000 0.975 241 Q CA 1.164 56.926 55.803 -0.067 0.000 0.866 241 Q CB -0.252 28.500 28.738 0.023 0.000 0.915 241 Q HN 0.572 nan 8.270 nan 0.000 0.440 242 D N 0.246 120.612 120.400 -0.056 0.000 2.309 242 D HA -0.100 4.542 4.640 0.003 0.000 0.212 242 D C 1.778 178.040 176.300 -0.063 0.000 0.968 242 D CA 1.074 55.056 54.000 -0.030 0.000 0.882 242 D CB -0.451 40.329 40.800 -0.033 0.000 0.918 242 D HN 0.407 nan 8.370 nan 0.000 0.503 243 G N -0.613 108.088 108.800 -0.165 0.000 2.535 243 G HA2 -0.234 3.728 3.960 0.003 0.000 0.218 243 G HA3 -0.234 3.728 3.960 0.003 0.000 0.218 243 G C 1.171 175.979 174.900 -0.153 0.000 1.122 243 G CA 0.526 45.510 45.100 -0.193 0.000 0.769 243 G HN 0.434 nan 8.290 nan 0.000 0.549 244 H N -0.900 118.173 119.070 0.005 0.000 2.520 244 H HA 0.303 4.861 4.556 0.003 0.000 0.279 244 H C 0.929 176.272 175.328 0.026 0.000 0.990 244 H CA -0.592 55.466 56.048 0.016 0.000 1.288 244 H CB 0.297 30.073 29.762 0.022 0.000 1.446 244 H HN 0.176 nan 8.280 nan 0.000 0.538 245 L N 3.092 124.403 121.223 0.147 0.000 2.452 245 L HA 0.179 4.520 4.340 0.003 0.000 0.267 245 L C -1.912 175.007 176.870 0.082 0.000 1.188 245 L CA -1.936 52.988 54.840 0.141 0.000 0.821 245 L CB 0.241 42.413 42.059 0.189 0.000 1.102 245 L HN 0.060 nan 8.230 nan 0.000 0.470 246 P HA 0.309 nan 4.420 nan 0.000 0.283 246 P C -1.140 176.160 177.300 0.000 0.000 1.271 246 P CA -0.411 62.612 63.100 -0.128 0.000 0.841 246 P CB 1.707 33.204 31.700 -0.337 0.000 1.122 247 T N -1.548 112.919 114.554 -0.145 0.000 2.907 247 T HA 0.634 4.986 4.350 0.003 0.000 0.292 247 T C -0.881 173.822 174.700 0.005 0.000 1.043 247 T CA -0.816 61.298 62.100 0.024 0.000 1.003 247 T CB 1.279 70.130 68.868 -0.027 0.000 1.084 247 T HN 0.313 nan 8.240 nan 0.000 0.483 248 L N 1.642 122.961 121.223 0.160 0.000 2.406 248 L HA 0.682 5.024 4.340 0.003 0.000 0.270 248 L C -1.664 175.286 176.870 0.134 0.000 0.982 248 L CA -0.124 54.818 54.840 0.169 0.000 0.843 248 L CB 1.315 43.520 42.059 0.245 0.000 1.225 248 L HN 0.807 nan 8.230 nan 0.000 0.412 249 D N 3.707 124.163 120.400 0.093 0.000 2.299 249 D HA 0.610 5.252 4.640 0.003 0.000 0.243 249 D C -1.119 175.222 176.300 0.068 0.000 0.982 249 D CA -0.304 53.737 54.000 0.068 0.000 0.924 249 D CB 2.340 43.162 40.800 0.037 0.000 1.238 249 D HN 0.552 nan 8.370 nan 0.000 0.484 250 L N 0.850 122.105 121.223 0.054 0.000 2.365 250 L HA 0.707 5.049 4.340 0.003 0.000 0.273 250 L C -1.028 175.862 176.870 0.033 0.000 1.000 250 L CA -0.302 54.567 54.840 0.048 0.000 0.819 250 L CB 1.468 43.556 42.059 0.049 0.000 1.284 250 L HN 0.606 nan 8.230 nan 0.000 0.418 251 T N 1.691 116.263 114.554 0.030 0.000 2.907 251 T HA 0.934 5.285 4.350 0.003 0.000 0.292 251 T C -0.608 174.104 174.700 0.020 0.000 1.043 251 T CA -0.604 61.509 62.100 0.021 0.000 1.003 251 T CB 2.035 70.915 68.868 0.020 0.000 1.084 251 T HN 0.883 nan 8.240 nan 0.000 0.483 252 A N 1.305 124.134 122.820 0.015 0.000 2.574 252 A HA 0.944 5.266 4.320 0.003 0.000 0.297 252 A C -0.447 177.144 177.584 0.011 0.000 1.062 252 A CA -0.658 51.387 52.037 0.014 0.000 0.686 252 A CB 1.409 20.417 19.000 0.014 0.000 1.285 252 A HN 1.923 nan 8.150 nan 0.000 0.403 253 S N -0.415 115.291 115.700 0.010 0.000 2.595 253 S HA 0.815 5.287 4.470 0.003 0.000 0.270 253 S C -0.874 173.730 174.600 0.008 0.000 1.145 253 S CA -0.155 58.050 58.200 0.008 0.000 0.825 253 S CB 1.544 64.748 63.200 0.008 0.000 1.107 253 S HN 1.963 nan 8.310 nan 0.000 0.461 254 T N 0.073 114.631 114.554 0.007 0.000 3.170 254 T HA 0.699 5.051 4.350 0.003 0.000 0.315 254 T C -0.326 174.377 174.700 0.006 0.000 0.967 254 T CA 0.252 62.356 62.100 0.007 0.000 1.024 254 T CB 0.476 69.348 68.868 0.007 0.000 1.018 254 T HN 1.570 nan 8.240 nan 0.000 0.449 255 G N 3.656 112.459 108.800 0.006 0.000 2.660 255 G HA2 0.760 4.722 3.960 0.003 0.000 0.294 255 G HA3 0.760 4.722 3.960 0.003 0.000 0.294 255 G C -0.939 173.964 174.900 0.004 0.000 1.369 255 G CA -0.938 44.165 45.100 0.005 0.000 0.912 255 G HN 1.045 nan 8.290 nan 0.000 0.479 256 I N -1.190 119.382 120.570 0.004 0.000 2.797 256 I HA 0.915 5.087 4.170 0.003 0.000 0.307 256 I C -0.354 175.762 176.117 -0.002 0.000 1.033 256 I CA -1.029 60.273 61.300 0.003 0.000 1.071 256 I CB 2.696 40.699 38.000 0.005 0.000 1.255 256 I HN 0.581 nan 8.210 nan 0.000 0.445 257 S N 1.655 117.351 115.700 -0.006 0.000 2.689 257 S HA 0.474 4.946 4.470 0.003 0.000 0.274 257 S C -1.755 172.830 174.600 -0.024 0.000 1.176 257 S CA -0.849 57.339 58.200 -0.019 0.000 1.014 257 S CB 1.204 64.392 63.200 -0.021 0.000 1.071 257 S HN 0.650 nan 8.310 nan 0.000 0.478 258 D N 2.791 123.168 120.400 -0.038 0.000 2.414 258 D HA 0.570 5.212 4.640 0.003 0.000 0.232 258 D C -0.540 175.702 176.300 -0.096 0.000 1.070 258 D CA -0.034 53.940 54.000 -0.044 0.000 0.839 258 D CB 1.718 42.504 40.800 -0.024 0.000 1.079 258 D HN 0.561 nan 8.370 nan 0.000 0.521 259 T N 0.341 114.830 114.554 -0.108 0.000 2.855 259 T HA 0.715 5.067 4.350 0.003 0.000 0.281 259 T C -0.167 174.382 174.700 -0.252 0.000 1.007 259 T CA -0.909 61.051 62.100 -0.232 0.000 1.009 259 T CB 1.338 70.059 68.868 -0.244 0.000 0.983 259 T HN 0.287 nan 8.240 nan 0.000 0.455 260 S N 1.734 117.193 115.700 -0.403 0.000 2.619 260 S HA 0.657 5.129 4.470 0.003 0.000 0.280 260 S C -1.380 172.963 174.600 -0.428 0.000 1.150 260 S CA -0.907 57.133 58.200 -0.266 0.000 0.978 260 S CB 0.623 63.761 63.200 -0.103 0.000 1.041 260 S HN 0.576 nan 8.310 nan 0.000 0.485 261 Y N 1.704 121.968 120.300 -0.059 0.000 2.458 261 Y HA 0.814 5.366 4.550 0.003 0.000 0.322 261 Y C 0.980 176.837 175.900 -0.072 0.000 1.259 261 Y CA -0.140 57.886 58.100 -0.123 0.000 1.302 261 Y CB 1.830 40.154 38.460 -0.226 0.000 1.314 261 Y HN 1.083 nan 8.280 nan 0.000 0.509 262 S N -0.580 115.162 115.700 0.069 0.000 2.586 262 S HA 0.774 5.245 4.470 0.003 0.000 0.277 262 S C -0.690 173.928 174.600 0.031 0.000 1.131 262 S CA -0.335 57.899 58.200 0.057 0.000 0.848 262 S CB 1.321 64.556 63.200 0.059 0.000 1.091 262 S HN 1.787 nan 8.310 nan 0.000 0.453 263 G N 1.121 109.950 108.800 0.049 0.000 2.354 263 G HA2 0.296 4.257 3.960 0.003 0.000 0.582 263 G HA3 0.296 4.257 3.960 0.003 0.000 0.582 263 G C 0.324 175.257 174.900 0.056 0.000 1.316 263 G CA 0.014 45.141 45.100 0.045 0.000 0.995 263 G HN 1.424 nan 8.290 nan 0.000 0.573 264 S N 0.232 115.964 115.700 0.053 0.000 2.492 264 S HA -0.177 4.295 4.470 0.003 0.000 0.234 264 S C 2.055 176.701 174.600 0.078 0.000 1.050 264 S CA 1.909 60.143 58.200 0.057 0.000 1.203 264 S CB -0.438 62.792 63.200 0.050 0.000 1.161 264 S HN 0.709 nan 8.310 nan 0.000 0.417 265 K N 0.907 121.360 120.400 0.088 0.000 2.589 265 K HA -0.048 4.274 4.320 0.003 0.000 0.195 265 K C 1.529 178.289 176.600 0.265 0.000 1.042 265 K CA 1.085 57.457 56.287 0.141 0.000 0.940 265 K CB -0.369 32.219 32.500 0.146 0.000 0.776 265 K HN 0.383 nan 8.250 nan 0.000 0.487 266 T N -0.021 114.664 114.554 0.219 0.000 3.039 266 T HA 0.041 4.393 4.350 0.003 0.000 0.250 266 T C 0.673 175.493 174.700 0.201 0.000 1.052 266 T CA 0.120 62.426 62.100 0.345 0.000 1.125 266 T CB 0.197 69.173 68.868 0.179 0.000 0.908 266 T HN 0.120 nan 8.240 nan 0.000 0.473 267 R N 1.847 122.418 120.500 0.119 0.000 2.853 267 R HA 0.418 4.760 4.340 0.003 0.000 0.238 267 R C 1.024 177.354 176.300 0.051 0.000 1.538 267 R CA 0.238 56.383 56.100 0.075 0.000 1.166 267 R CB -0.310 30.025 30.300 0.058 0.000 1.201 267 R HN 0.520 nan 8.270 nan 0.000 0.606 268 G N 0.448 109.270 108.800 0.036 0.000 1.745 268 G HA2 -0.246 3.716 3.960 0.003 0.000 0.063 268 G HA3 -0.246 3.716 3.960 0.003 0.000 0.063 268 G C 0.869 175.751 174.900 -0.029 0.000 1.838 268 G CA -0.022 45.082 45.100 0.006 0.000 1.210 268 G HN 0.406 nan 8.290 nan 0.000 0.375 269 A N 0.542 123.333 122.820 -0.049 0.000 2.040 269 A HA 0.088 4.410 4.320 0.003 0.000 0.232 269 A C 3.067 180.560 177.584 -0.152 0.000 1.545 269 A CA 4.447 56.417 52.037 -0.112 0.000 0.720 269 A CB -1.215 17.684 19.000 -0.169 0.000 0.833 269 A HN 2.843 nan 8.150 nan 0.000 0.533 270 A N -3.777 118.950 122.820 -0.156 0.000 5.078 270 A HA 0.032 4.354 4.320 0.003 0.000 0.342 270 A C 2.359 179.812 177.584 -0.217 0.000 1.749 270 A CA 3.356 55.306 52.037 -0.144 0.000 0.700 270 A CB -1.898 17.054 19.000 -0.080 0.000 1.446 270 A HN 2.651 nan 8.150 nan 0.000 0.395 271 G N -2.750 105.955 108.800 -0.157 0.000 2.200 271 G HA2 -0.045 3.917 3.960 0.003 0.000 0.267 271 G HA3 -0.045 3.917 3.960 0.003 0.000 0.267 271 G C 1.334 176.147 174.900 -0.145 0.000 0.993 271 G CA 1.869 46.874 45.100 -0.158 0.000 0.701 271 G HN 2.637 nan 8.290 nan 0.000 0.524 272 T N -1.777 112.703 114.554 -0.123 0.000 6.387 272 T HA -0.326 4.026 4.350 0.003 0.000 0.290 272 T C 1.588 176.233 174.700 -0.092 0.000 1.901 272 T CA 2.298 64.350 62.100 -0.079 0.000 3.035 272 T CB -1.288 67.551 68.868 -0.049 0.000 1.917 272 T HN 0.811 nan 8.240 nan 0.000 1.121 273 Q N -0.452 119.233 119.800 -0.192 0.000 2.013 273 Q HA 0.029 4.371 4.340 0.003 0.000 0.195 273 Q C 1.206 177.159 176.000 -0.078 0.000 0.974 273 Q CA 1.116 56.801 55.803 -0.196 0.000 0.826 273 Q CB -0.016 28.474 28.738 -0.413 0.000 0.895 273 Q HN 0.674 nan 8.270 nan 0.000 0.448 274 Y N 1.660 121.794 120.300 -0.277 0.000 2.542 274 Y HA 0.070 4.622 4.550 0.003 0.000 0.326 274 Y C -0.004 175.900 175.900 0.006 0.000 1.218 274 Y CA -0.426 57.489 58.100 -0.307 0.000 1.277 274 Y CB -0.810 37.530 38.460 -0.200 0.000 1.064 274 Y HN -0.005 nan 8.280 nan 0.000 0.499 275 D N 0.873 121.367 120.400 0.156 0.000 2.302 275 D HA 0.012 4.654 4.640 0.003 0.000 0.248 275 D C -0.351 176.075 176.300 0.211 0.000 1.094 275 D CA -0.182 53.907 54.000 0.148 0.000 0.897 275 D CB 0.899 41.744 40.800 0.075 0.000 1.200 275 D HN 0.079 nan 8.370 nan 0.000 0.429 276 D N 0.718 121.218 120.400 0.167 0.000 2.451 276 D HA -0.025 4.617 4.640 0.003 0.000 0.254 276 D C 0.161 176.522 176.300 0.102 0.000 1.204 276 D CA 0.499 54.577 54.000 0.129 0.000 0.896 276 D CB 0.322 41.164 40.800 0.070 0.000 1.136 276 D HN -0.009 nan 8.370 nan 0.000 0.499 277 S N 2.895 118.661 115.700 0.110 0.000 2.508 277 S HA 0.309 4.781 4.470 0.003 0.000 0.284 277 S C -0.335 174.286 174.600 0.035 0.000 1.192 277 S CA -0.842 57.405 58.200 0.078 0.000 1.070 277 S CB 0.329 63.593 63.200 0.106 0.000 1.004 277 S HN 0.277 nan 8.310 nan 0.000 0.493 278 N N 5.010 123.727 118.700 0.028 0.000 2.790 278 N HA 0.207 4.949 4.740 0.003 0.000 0.256 278 N C -0.834 174.685 175.510 0.014 0.000 1.409 278 N CA -0.417 52.642 53.050 0.015 0.000 0.799 278 N CB 0.953 39.449 38.487 0.015 0.000 1.170 278 N HN 0.533 nan 8.380 nan 0.000 0.507 279 M N 0.554 120.161 119.600 0.012 0.000 2.226 279 M HA 0.399 4.881 4.480 0.003 0.000 0.324 279 M C 1.062 177.367 176.300 0.008 0.000 1.112 279 M CA -0.249 55.057 55.300 0.011 0.000 1.176 279 M CB 0.669 33.275 32.600 0.011 0.000 1.430 279 M HN 0.308 nan 8.290 nan 0.000 0.462 280 G N 1.668 110.473 108.800 0.008 0.000 2.701 280 G HA2 0.640 4.602 3.960 0.003 0.000 0.300 280 G HA3 0.640 4.602 3.960 0.003 0.000 0.300 280 G C -1.319 173.585 174.900 0.007 0.000 1.410 280 G CA -0.422 44.682 45.100 0.007 0.000 1.014 280 G HN 0.518 nan 8.290 nan 0.000 0.509 281 Q N 0.688 120.493 119.800 0.007 0.000 2.377 281 Q HA 0.387 4.729 4.340 0.003 0.000 0.279 281 Q C -1.311 174.693 176.000 0.007 0.000 1.049 281 Q CA -0.814 54.993 55.803 0.007 0.000 0.825 281 Q CB 2.929 31.671 28.738 0.007 0.000 1.401 281 Q HN 0.630 nan 8.270 nan 0.000 0.404 282 N N 1.702 120.406 118.700 0.008 0.000 2.295 282 N HA 0.515 5.257 4.740 0.003 0.000 0.293 282 N C -1.098 174.417 175.510 0.009 0.000 1.040 282 N CA -0.428 52.627 53.050 0.008 0.000 0.840 282 N CB 2.276 40.768 38.487 0.008 0.000 1.468 282 N HN 0.348 nan 8.380 nan 0.000 0.478 283 K N 0.180 120.586 120.400 0.010 0.000 2.508 283 K HA 0.688 5.010 4.320 0.003 0.000 0.260 283 K C -1.050 175.558 176.600 0.013 0.000 0.949 283 K CA -0.980 55.314 56.287 0.011 0.000 0.834 283 K CB 2.799 35.306 32.500 0.012 0.000 1.365 283 K HN 0.323 nan 8.250 nan 0.000 0.437 284 V N -2.418 117.505 119.914 0.015 0.000 3.012 284 V HA 0.977 5.099 4.120 0.003 0.000 0.307 284 V C -0.659 175.448 176.094 0.021 0.000 1.166 284 V CA -0.404 61.907 62.300 0.018 0.000 0.974 284 V CB 1.757 33.591 31.823 0.018 0.000 1.040 284 V HN 0.961 nan 8.190 nan 0.000 0.428 285 G N 2.458 111.273 108.800 0.026 0.000 2.623 285 G HA2 0.646 4.608 3.960 0.003 0.000 0.290 285 G HA3 0.646 4.608 3.960 0.003 0.000 0.290 285 G C -1.989 172.937 174.900 0.042 0.000 1.437 285 G CA -0.933 44.186 45.100 0.032 0.000 0.798 285 G HN 0.968 nan 8.290 nan 0.000 0.488 286 L N 0.539 121.792 121.223 0.051 0.000 2.346 286 L HA 0.764 5.106 4.340 0.003 0.000 0.274 286 L C -0.048 176.875 176.870 0.087 0.000 1.007 286 L CA -1.006 53.877 54.840 0.072 0.000 0.818 286 L CB 2.223 44.328 42.059 0.077 0.000 1.284 286 L HN 0.526 nan 8.230 nan 0.000 0.424 287 S N 2.162 117.924 115.700 0.105 0.000 2.605 287 S HA 0.559 5.031 4.470 0.003 0.000 0.308 287 S C -1.184 173.521 174.600 0.174 0.000 1.113 287 S CA -0.455 57.816 58.200 0.119 0.000 1.049 287 S CB 0.742 63.986 63.200 0.073 0.000 1.001 287 S HN 0.390 nan 8.310 nan 0.000 0.480 288 F N 4.433 124.406 119.950 0.039 0.000 2.436 288 F HA 0.727 5.256 4.527 0.003 0.000 0.340 288 F C -0.176 175.650 175.800 0.045 0.000 1.113 288 F CA -0.204 57.824 58.000 0.046 0.000 1.022 288 F CB 1.635 40.656 39.000 0.034 0.000 1.128 288 F HN 0.491 nan 8.300 nan 0.000 0.466 289 S N 6.813 122.217 115.700 -0.494 0.000 2.614 289 S HA 0.711 5.182 4.470 0.003 0.000 0.288 289 S C -2.023 172.275 174.600 -0.503 0.000 1.137 289 S CA -0.604 57.404 58.200 -0.320 0.000 0.992 289 S CB 1.182 64.300 63.200 -0.136 0.000 1.026 289 S HN 0.778 nan 8.310 nan 0.000 0.486 290 L N 6.536 127.594 121.223 -0.276 0.000 2.441 290 L HA 0.707 5.049 4.340 0.003 0.000 0.270 290 L C -2.723 174.141 176.870 -0.010 0.000 0.973 290 L CA -1.425 53.317 54.840 -0.165 0.000 0.842 290 L CB 1.386 43.412 42.059 -0.056 0.000 1.239 290 L HN 0.424 nan 8.230 nan 0.000 0.406 291 P HA 0.335 nan 4.420 nan 0.000 0.268 291 P C 0.379 177.728 177.300 0.082 0.000 1.204 291 P CA 0.000 63.123 63.100 0.037 0.000 0.768 291 P CB 0.939 32.659 31.700 0.034 0.000 0.842 292 I N 0.862 121.492 120.570 0.099 0.000 3.300 292 I HA 0.135 4.307 4.170 0.003 0.000 0.279 292 I C -0.149 176.095 176.117 0.211 0.000 1.172 292 I CA 0.346 61.726 61.300 0.132 0.000 1.431 292 I CB 0.288 38.361 38.000 0.122 0.000 1.240 292 I HN 0.286 nan 8.210 nan 0.000 0.453 293 Y N 1.890 122.217 120.300 0.046 0.000 2.376 293 Y HA 0.291 4.843 4.550 0.003 0.000 0.321 293 Y C -1.432 174.492 175.900 0.040 0.000 1.189 293 Y CA -1.084 57.043 58.100 0.045 0.000 1.069 293 Y CB 0.995 39.474 38.460 0.032 0.000 1.292 293 Y HN 0.030 nan 8.280 nan 0.000 0.430 294 Q N 4.968 124.362 119.800 -0.677 0.000 2.656 294 Q HA 0.370 4.712 4.340 0.003 0.000 0.389 294 Q C 0.825 176.429 176.000 -0.660 0.000 0.883 294 Q CA -0.134 55.341 55.803 -0.547 0.000 1.056 294 Q CB 1.312 29.910 28.738 -0.233 0.000 1.391 294 Q HN 1.165 nan 8.270 nan 0.000 0.399 295 G N 0.515 108.610 108.800 -1.175 0.000 2.258 295 G HA2 -0.311 3.650 3.960 0.003 0.000 0.274 295 G HA3 -0.311 3.650 3.960 0.003 0.000 0.274 295 G C 0.875 175.661 174.900 -0.190 0.000 1.021 295 G CA 0.585 45.398 45.100 -0.479 0.000 0.798 295 G HN 0.996 nan 8.290 nan 0.000 0.507 296 G N -1.063 107.622 108.800 -0.191 0.000 2.234 296 G HA2 -0.375 3.587 3.960 0.003 0.000 0.260 296 G HA3 -0.375 3.587 3.960 0.003 0.000 0.260 296 G C 1.300 176.199 174.900 -0.001 0.000 0.987 296 G CA 1.633 46.759 45.100 0.043 0.000 0.625 296 G HN 1.535 nan 8.290 nan 0.000 0.532 297 M N 0.803 120.360 119.600 -0.071 0.000 2.226 297 M HA -0.220 4.262 4.480 0.003 0.000 0.257 297 M C 2.558 178.831 176.300 -0.046 0.000 1.070 297 M CA 3.286 58.551 55.300 -0.058 0.000 1.087 297 M CB -0.479 32.067 32.600 -0.089 0.000 1.278 297 M HN 0.384 nan 8.290 nan 0.000 0.426 298 V N 1.451 121.325 119.914 -0.067 0.000 2.370 298 V HA -0.334 3.788 4.120 0.003 0.000 0.252 298 V C 2.107 178.161 176.094 -0.067 0.000 1.068 298 V CA 2.301 64.517 62.300 -0.141 0.000 1.061 298 V CB -1.452 30.172 31.823 -0.332 0.000 0.656 298 V HN 0.575 nan 8.190 nan 0.000 0.455 299 N N -0.235 118.503 118.700 0.063 0.000 2.251 299 N HA -0.094 4.648 4.740 0.003 0.000 0.181 299 N C 2.154 177.686 175.510 0.036 0.000 1.019 299 N CA 1.472 54.573 53.050 0.085 0.000 0.862 299 N CB -0.224 38.337 38.487 0.123 0.000 0.992 299 N HN 0.479 nan 8.380 nan 0.000 0.429 300 S N 1.228 116.948 115.700 0.033 0.000 2.400 300 S HA -0.158 4.314 4.470 0.003 0.000 0.232 300 S C 1.828 176.442 174.600 0.024 0.000 1.025 300 S CA 1.327 59.548 58.200 0.035 0.000 0.993 300 S CB 0.027 63.247 63.200 0.032 0.000 0.808 300 S HN 0.323 nan 8.310 nan 0.000 0.478 301 Q N -0.206 119.593 119.800 -0.002 0.000 2.062 301 Q HA 0.011 4.353 4.340 0.003 0.000 0.196 301 Q C 2.325 178.315 176.000 -0.017 0.000 0.967 301 Q CA 1.534 57.330 55.803 -0.013 0.000 0.832 301 Q CB -0.213 28.498 28.738 -0.045 0.000 0.899 301 Q HN 0.446 nan 8.270 nan 0.000 0.442 302 V N 1.485 121.382 119.914 -0.029 0.000 2.407 302 V HA -0.282 3.840 4.120 0.003 0.000 0.248 302 V C 2.041 178.105 176.094 -0.049 0.000 1.055 302 V CA 1.759 64.040 62.300 -0.032 0.000 1.049 302 V CB -0.434 31.383 31.823 -0.009 0.000 0.662 302 V HN 0.288 nan 8.190 nan 0.000 0.455 303 K N -0.368 120.000 120.400 -0.053 0.000 2.002 303 K HA -0.213 4.109 4.320 0.003 0.000 0.209 303 K C 2.333 178.857 176.600 -0.128 0.000 1.048 303 K CA 1.700 57.900 56.287 -0.145 0.000 0.930 303 K CB -0.258 32.182 32.500 -0.100 0.000 0.714 303 K HN 0.513 nan 8.250 nan 0.000 0.438 304 Q N 0.165 119.988 119.800 0.038 0.000 2.077 304 Q HA -0.205 4.137 4.340 0.003 0.000 0.206 304 Q C 2.173 178.236 176.000 0.106 0.000 0.989 304 Q CA 1.749 57.640 55.803 0.146 0.000 0.853 304 Q CB -0.300 28.502 28.738 0.107 0.000 0.907 304 Q HN 0.365 nan 8.270 nan 0.000 0.418 305 A N 0.890 123.737 122.820 0.045 0.000 1.978 305 A HA -0.283 4.039 4.320 0.003 0.000 0.220 305 A C 1.933 179.564 177.584 0.078 0.000 1.170 305 A CA 1.737 53.803 52.037 0.050 0.000 0.636 305 A CB -0.435 18.570 19.000 0.010 0.000 0.810 305 A HN 0.405 nan 8.150 nan 0.000 0.448 306 Q N -2.034 117.771 119.800 0.009 0.000 2.096 306 Q HA -0.114 4.228 4.340 0.003 0.000 0.197 306 Q C 1.919 177.989 176.000 0.117 0.000 0.964 306 Q CA 1.355 57.169 55.803 0.020 0.000 0.838 306 Q CB -0.271 28.387 28.738 -0.134 0.000 0.906 306 Q HN 0.770 nan 8.270 nan 0.000 0.444 307 Y N 1.523 121.883 120.300 0.099 0.000 2.181 307 Y HA -0.229 4.322 4.550 0.003 0.000 0.288 307 Y C 2.227 178.171 175.900 0.073 0.000 1.146 307 Y CA 1.048 59.194 58.100 0.076 0.000 1.164 307 Y CB -0.562 37.926 38.460 0.047 0.000 0.982 307 Y HN 0.264 nan 8.280 nan 0.000 0.515 308 N N -0.149 118.698 118.700 0.244 0.000 2.223 308 N HA -0.227 4.515 4.740 0.003 0.000 0.185 308 N C 1.888 177.483 175.510 0.141 0.000 1.016 308 N CA 1.000 54.142 53.050 0.152 0.000 0.863 308 N CB -0.465 38.096 38.487 0.124 0.000 0.983 308 N HN 0.354 nan 8.380 nan 0.000 0.429 309 F N 1.467 121.447 119.950 0.051 0.000 2.234 309 F HA -0.030 4.499 4.527 0.003 0.000 0.299 309 F C 2.129 177.954 175.800 0.041 0.000 1.087 309 F CA 0.642 58.661 58.000 0.032 0.000 1.340 309 F CB -0.271 38.737 39.000 0.012 0.000 1.031 309 F HN -0.171 nan 8.300 nan 0.000 0.500 310 V N 0.334 120.273 119.914 0.041 0.000 2.307 310 V HA -0.212 3.910 4.120 0.003 0.000 0.245 310 V C 2.789 178.820 176.094 -0.106 0.000 1.045 310 V CA 1.966 64.246 62.300 -0.034 0.000 1.024 310 V CB -1.592 30.308 31.823 0.128 0.000 0.651 310 V HN 0.501 nan 8.190 nan 0.000 0.449 311 G N -0.250 108.529 108.800 -0.034 0.000 2.446 311 G HA2 -0.274 3.687 3.960 0.003 0.000 0.217 311 G HA3 -0.274 3.687 3.960 0.003 0.000 0.217 311 G C 1.790 176.630 174.900 -0.101 0.000 1.168 311 G CA 1.188 46.261 45.100 -0.044 0.000 0.771 311 G HN 0.618 nan 8.290 nan 0.000 0.551 312 A N 0.561 123.291 122.820 -0.151 0.000 1.940 312 A HA -0.036 4.285 4.320 0.003 0.000 0.219 312 A C 2.720 180.161 177.584 -0.238 0.000 1.176 312 A CA 2.399 54.330 52.037 -0.177 0.000 0.631 312 A CB -0.640 18.243 19.000 -0.195 0.000 0.814 312 A HN 0.338 nan 8.150 nan 0.000 0.446 313 S N -0.421 115.052 115.700 -0.378 0.000 2.345 313 S HA -0.127 4.345 4.470 0.003 0.000 0.220 313 S C 1.939 176.446 174.600 -0.154 0.000 1.031 313 S CA 1.265 59.276 58.200 -0.315 0.000 0.996 313 S CB -0.330 62.633 63.200 -0.395 0.000 0.882 313 S HN 0.592 nan 8.310 nan 0.000 0.445 314 E N 1.555 121.685 120.200 -0.116 0.000 2.130 314 E HA -0.189 4.162 4.350 0.003 0.000 0.196 314 E C 2.120 178.693 176.600 -0.045 0.000 0.998 314 E CA 1.136 57.500 56.400 -0.061 0.000 0.806 314 E CB -0.411 29.264 29.700 -0.042 0.000 0.738 314 E HN 0.639 nan 8.360 nan 0.000 0.459 315 Q N -0.096 119.671 119.800 -0.053 0.000 2.167 315 Q HA -0.097 4.245 4.340 0.003 0.000 0.202 315 Q C 2.241 178.229 176.000 -0.021 0.000 0.970 315 Q CA 0.584 56.368 55.803 -0.031 0.000 0.855 315 Q CB -0.132 28.586 28.738 -0.033 0.000 0.911 315 Q HN 0.133 nan 8.270 nan 0.000 0.438 316 L N 1.273 122.472 121.223 -0.039 0.000 2.093 316 L HA -0.173 4.168 4.340 0.003 0.000 0.208 316 L C 2.160 179.040 176.870 0.017 0.000 1.085 316 L CA 1.979 56.809 54.840 -0.016 0.000 0.755 316 L CB -0.408 41.624 42.059 -0.045 0.000 0.904 316 L HN 0.094 nan 8.230 nan 0.000 0.435 317 E N -0.615 119.583 120.200 -0.003 0.000 2.077 317 E HA -0.159 4.193 4.350 0.003 0.000 0.193 317 E C 2.083 178.718 176.600 0.059 0.000 0.989 317 E CA 1.709 58.122 56.400 0.021 0.000 0.800 317 E CB -0.282 29.414 29.700 -0.007 0.000 0.746 317 E HN 0.543 nan 8.360 nan 0.000 0.452 318 S N 0.338 116.056 115.700 0.030 0.000 2.368 318 S HA -0.136 4.336 4.470 0.003 0.000 0.225 318 S C 2.076 176.697 174.600 0.035 0.000 1.030 318 S CA 1.011 59.228 58.200 0.027 0.000 0.999 318 S CB -0.583 62.623 63.200 0.010 0.000 0.844 318 S HN 0.520 nan 8.310 nan 0.000 0.459 319 A N 1.841 124.683 122.820 0.038 0.000 1.883 319 A HA -0.233 4.089 4.320 0.003 0.000 0.217 319 A C 2.041 179.651 177.584 0.042 0.000 1.186 319 A CA 1.839 53.896 52.037 0.034 0.000 0.624 319 A CB -1.059 17.962 19.000 0.035 0.000 0.822 319 A HN 0.649 nan 8.150 nan 0.000 0.444 320 H N -0.250 118.815 119.070 -0.009 0.000 2.326 320 H HA -0.028 4.529 4.556 0.002 0.000 0.301 320 H C 2.287 177.612 175.328 -0.005 0.000 1.081 320 H CA 1.748 57.791 56.048 -0.007 0.000 1.334 320 H CB -0.116 29.641 29.762 -0.009 0.000 1.385 320 H HN 0.437 nan 8.280 nan 0.000 0.504 321 R N -0.007 120.546 120.500 0.089 0.000 2.127 321 R HA -0.117 4.225 4.340 0.003 0.000 0.238 321 R C 2.736 179.019 176.300 -0.029 0.000 1.134 321 R CA 1.323 57.445 56.100 0.037 0.000 0.975 321 R CB -0.186 30.146 30.300 0.054 0.000 0.865 321 R HN 0.212 nan 8.270 nan 0.000 0.447 322 S N 0.235 115.919 115.700 -0.027 0.000 2.345 322 S HA -0.086 4.386 4.470 0.003 0.000 0.219 322 S C 1.998 176.560 174.600 -0.063 0.000 1.031 322 S CA 1.142 59.322 58.200 -0.032 0.000 0.984 322 S CB -0.231 62.959 63.200 -0.016 0.000 0.874 322 S HN 0.212 nan 8.310 nan 0.000 0.451 323 V N 1.609 121.464 119.914 -0.099 0.000 2.392 323 V HA -0.113 4.009 4.120 0.003 0.000 0.249 323 V C 2.270 178.278 176.094 -0.143 0.000 1.059 323 V CA 2.184 64.413 62.300 -0.119 0.000 1.051 323 V CB -0.505 31.229 31.823 -0.148 0.000 0.658 323 V HN 0.462 nan 8.190 nan 0.000 0.455 324 V N 0.122 119.915 119.914 -0.203 0.000 2.223 324 V HA -0.268 3.853 4.120 0.003 0.000 0.244 324 V C 2.583 178.636 176.094 -0.069 0.000 1.045 324 V CA 2.489 64.697 62.300 -0.154 0.000 1.000 324 V CB -0.828 30.902 31.823 -0.155 0.000 0.635 324 V HN 0.642 nan 8.190 nan 0.000 0.445 325 Q N -0.095 119.677 119.800 -0.047 0.000 2.173 325 Q HA -0.247 4.095 4.340 0.003 0.000 0.208 325 Q C 2.150 178.147 176.000 -0.006 0.000 0.989 325 Q CA 2.783 58.578 55.803 -0.014 0.000 0.872 325 Q CB -0.656 28.077 28.738 -0.008 0.000 0.909 325 Q HN 0.692 nan 8.270 nan 0.000 0.420 326 T N 0.366 114.909 114.554 -0.018 0.000 2.777 326 T HA -0.060 4.292 4.350 0.003 0.000 0.266 326 T C 2.003 176.706 174.700 0.005 0.000 1.040 326 T CA 1.291 63.387 62.100 -0.006 0.000 1.141 326 T CB -0.241 68.618 68.868 -0.015 0.000 0.868 326 T HN 0.092 nan 8.240 nan 0.000 0.444 327 V N 1.864 121.772 119.914 -0.011 0.000 2.237 327 V HA -0.204 3.918 4.120 0.003 0.000 0.245 327 V C 2.627 178.751 176.094 0.050 0.000 1.046 327 V CA 1.727 64.027 62.300 0.000 0.000 1.007 327 V CB -0.553 31.244 31.823 -0.043 0.000 0.638 327 V HN 0.404 nan 8.190 nan 0.000 0.445 328 R N -0.017 120.505 120.500 0.038 0.000 2.105 328 R HA -0.149 4.192 4.340 0.003 0.000 0.239 328 R C 2.514 178.902 176.300 0.146 0.000 1.135 328 R CA 1.750 57.910 56.100 0.100 0.000 0.967 328 R CB -0.602 29.733 30.300 0.058 0.000 0.861 328 R HN 0.449 nan 8.270 nan 0.000 0.442 329 S N 0.502 116.252 115.700 0.084 0.000 2.355 329 S HA -0.086 4.385 4.470 0.003 0.000 0.222 329 S C 2.050 176.695 174.600 0.074 0.000 1.031 329 S CA 1.330 59.571 58.200 0.068 0.000 0.993 329 S CB -0.064 63.159 63.200 0.039 0.000 0.859 329 S HN 0.269 nan 8.310 nan 0.000 0.453 330 S N 1.083 116.829 115.700 0.078 0.000 2.400 330 S HA -0.073 4.399 4.470 0.003 0.000 0.232 330 S C 1.492 176.160 174.600 0.113 0.000 1.025 330 S CA 1.047 59.290 58.200 0.071 0.000 0.993 330 S CB -0.376 62.858 63.200 0.056 0.000 0.808 330 S HN 0.555 nan 8.310 nan 0.000 0.478 331 F N 2.833 122.780 119.950 -0.005 0.000 2.084 331 F HA -0.054 4.474 4.527 0.002 0.000 0.296 331 F C 1.787 177.595 175.800 0.013 0.000 1.111 331 F CA 1.343 59.344 58.000 0.002 0.000 1.224 331 F CB -0.951 38.048 39.000 -0.000 0.000 0.991 331 F HN 0.189 nan 8.300 nan 0.000 0.471 332 N N 0.184 118.874 118.700 -0.017 0.000 2.036 332 N HA -0.258 4.484 4.740 0.003 0.000 0.195 332 N C 1.489 176.928 175.510 -0.119 0.000 1.037 332 N CA 1.403 54.379 53.050 -0.124 0.000 0.855 332 N CB -0.336 38.156 38.487 0.008 0.000 1.033 332 N HN 0.311 nan 8.380 nan 0.000 0.423 333 N N 1.460 120.135 118.700 -0.041 0.000 2.120 333 N HA -0.129 4.613 4.740 0.003 0.000 0.188 333 N C 1.852 177.351 175.510 -0.018 0.000 1.024 333 N CA 0.672 53.712 53.050 -0.017 0.000 0.852 333 N CB -0.374 38.119 38.487 0.010 0.000 1.003 333 N HN 0.313 nan 8.380 nan 0.000 0.424 334 I N 1.281 121.829 120.570 -0.037 0.000 2.286 334 I HA -0.252 3.920 4.170 0.003 0.000 0.248 334 I C 1.634 177.758 176.117 0.011 0.000 1.115 334 I CA 1.095 62.392 61.300 -0.005 0.000 1.392 334 I CB 0.007 37.986 38.000 -0.034 0.000 1.065 334 I HN 0.051 nan 8.210 nan 0.000 0.418 335 N N 1.379 119.993 118.700 -0.142 0.000 2.058 335 N HA -0.140 4.602 4.740 0.003 0.000 0.191 335 N C 1.884 177.353 175.510 -0.068 0.000 1.037 335 N CA 1.754 54.708 53.050 -0.161 0.000 0.848 335 N CB -0.572 37.705 38.487 -0.350 0.000 1.021 335 N HN 0.439 nan 8.380 nan 0.000 0.422 336 A N 0.137 122.916 122.820 -0.068 0.000 2.024 336 A HA -0.137 4.185 4.320 0.003 0.000 0.220 336 A C 2.490 180.089 177.584 0.025 0.000 1.164 336 A CA 1.902 53.925 52.037 -0.024 0.000 0.643 336 A CB -0.752 18.238 19.000 -0.017 0.000 0.806 336 A HN 0.313 nan 8.150 nan 0.000 0.451 337 S N -0.619 115.120 115.700 0.064 0.000 2.355 337 S HA -0.066 4.406 4.470 0.003 0.000 0.222 337 S C 1.869 176.542 174.600 0.120 0.000 1.031 337 S CA 1.246 59.525 58.200 0.131 0.000 0.993 337 S CB -0.425 62.905 63.200 0.216 0.000 0.859 337 S HN 0.530 nan 8.310 nan 0.000 0.453 338 I N 0.566 121.198 120.570 0.104 0.000 2.202 338 I HA -0.127 4.045 4.170 0.003 0.000 0.242 338 I C 2.669 178.773 176.117 -0.021 0.000 1.091 338 I CA 1.230 62.526 61.300 -0.007 0.000 1.368 338 I CB -0.565 37.425 38.000 -0.016 0.000 1.058 338 I HN 0.313 nan 8.210 nan 0.000 0.410 339 S N -0.179 115.511 115.700 -0.016 0.000 2.400 339 S HA -0.211 4.261 4.470 0.003 0.000 0.232 339 S C 2.224 176.803 174.600 -0.036 0.000 1.025 339 S CA 2.038 60.217 58.200 -0.034 0.000 0.993 339 S CB -0.201 62.974 63.200 -0.041 0.000 0.808 339 S HN 0.393 nan 8.310 nan 0.000 0.478 340 S N 0.353 116.054 115.700 0.002 0.000 2.377 340 S HA 0.158 4.630 4.470 0.003 0.000 0.223 340 S C 1.706 176.355 174.600 0.082 0.000 1.030 340 S CA 0.775 58.993 58.200 0.030 0.000 0.970 340 S CB -0.360 62.919 63.200 0.133 0.000 0.830 340 S HN 0.582 nan 8.310 nan 0.000 0.473 341 I N 1.986 122.597 120.570 0.068 0.000 2.335 341 I HA -0.252 3.920 4.170 0.003 0.000 0.251 341 I C 1.944 178.073 176.117 0.022 0.000 1.129 341 I CA 1.241 62.571 61.300 0.049 0.000 1.402 341 I CB -0.574 37.420 38.000 -0.010 0.000 1.069 341 I HN 0.427 nan 8.210 nan 0.000 0.424 342 N N 0.744 119.434 118.700 -0.017 0.000 2.109 342 N HA -0.100 4.642 4.740 0.003 0.000 0.188 342 N C 2.091 177.562 175.510 -0.065 0.000 1.034 342 N CA 1.067 54.094 53.050 -0.038 0.000 0.846 342 N CB -0.211 38.246 38.487 -0.049 0.000 1.010 342 N HN 0.268 nan 8.380 nan 0.000 0.425 343 A N 0.850 123.594 122.820 -0.126 0.000 1.917 343 A HA -0.213 4.109 4.320 0.003 0.000 0.219 343 A C 1.726 179.158 177.584 -0.255 0.000 1.182 343 A CA 1.531 53.431 52.037 -0.229 0.000 0.633 343 A CB -0.990 17.795 19.000 -0.359 0.000 0.819 343 A HN 0.362 nan 8.150 nan 0.000 0.448 344 Y N -0.427 119.846 120.300 -0.045 0.000 2.263 344 Y HA -0.072 4.480 4.550 0.003 0.000 0.292 344 Y C 2.345 178.208 175.900 -0.062 0.000 1.130 344 Y CA 1.373 59.442 58.100 -0.052 0.000 1.179 344 Y CB -0.306 38.124 38.460 -0.050 0.000 0.998 344 Y HN 0.303 nan 8.280 nan 0.000 0.532 345 K N 0.259 120.702 120.400 0.072 0.000 2.103 345 K HA -0.319 4.002 4.320 0.003 0.000 0.207 345 K C 2.168 178.764 176.600 -0.008 0.000 1.048 345 K CA 1.888 58.183 56.287 0.014 0.000 0.930 345 K CB -0.020 32.476 32.500 -0.006 0.000 0.716 345 K HN 0.253 nan 8.250 nan 0.000 0.444 346 Q N 0.617 120.403 119.800 -0.024 0.000 1.965 346 Q HA -0.067 4.275 4.340 0.003 0.000 0.200 346 Q C 1.799 177.778 176.000 -0.035 0.000 0.981 346 Q CA 2.308 58.088 55.803 -0.039 0.000 0.834 346 Q CB -0.698 28.005 28.738 -0.059 0.000 0.900 346 Q HN 0.296 nan 8.270 nan 0.000 0.426 347 A N -0.053 122.745 122.820 -0.037 0.000 2.042 347 A HA -0.159 4.163 4.320 0.003 0.000 0.222 347 A C 2.241 179.816 177.584 -0.014 0.000 1.167 347 A CA 1.754 53.779 52.037 -0.020 0.000 0.649 347 A CB -0.873 18.130 19.000 0.004 0.000 0.809 347 A HN 0.314 nan 8.150 nan 0.000 0.457 348 V N -0.856 119.051 119.914 -0.012 0.000 2.809 348 V HA -0.153 3.969 4.120 0.003 0.000 0.256 348 V C 2.365 178.414 176.094 -0.076 0.000 1.080 348 V CA 1.646 63.911 62.300 -0.060 0.000 1.102 348 V CB -0.182 31.601 31.823 -0.068 0.000 0.705 348 V HN 0.416 nan 8.190 nan 0.000 0.475 349 V N 0.395 120.277 119.914 -0.054 0.000 2.374 349 V HA -0.117 4.005 4.120 0.003 0.000 0.241 349 V C 2.614 178.678 176.094 -0.051 0.000 1.034 349 V CA 1.749 64.018 62.300 -0.052 0.000 1.037 349 V CB -0.369 31.430 31.823 -0.039 0.000 0.682 349 V HN 0.719 nan 8.190 nan 0.000 0.463 350 S N 1.549 117.222 115.700 -0.044 0.000 2.400 350 S HA -0.145 4.327 4.470 0.003 0.000 0.232 350 S C 1.930 176.502 174.600 -0.046 0.000 1.025 350 S CA 1.458 59.633 58.200 -0.040 0.000 0.993 350 S CB -0.470 62.708 63.200 -0.037 0.000 0.808 350 S HN 0.561 nan 8.310 nan 0.000 0.478 351 A N 0.673 123.458 122.820 -0.058 0.000 2.072 351 A HA 0.165 4.487 4.320 0.003 0.000 0.216 351 A C 2.200 179.726 177.584 -0.097 0.000 1.156 351 A CA 1.059 53.053 52.037 -0.073 0.000 0.701 351 A CB -0.548 18.403 19.000 -0.082 0.000 0.816 351 A HN 0.504 nan 8.150 nan 0.000 0.458 352 Q N 0.338 120.078 119.800 -0.100 0.000 2.083 352 Q HA -0.042 4.300 4.340 0.003 0.000 0.198 352 Q C 2.111 178.069 176.000 -0.070 0.000 0.969 352 Q CA 2.212 57.951 55.803 -0.108 0.000 0.838 352 Q CB -0.411 28.267 28.738 -0.100 0.000 0.900 352 Q HN 0.490 nan 8.270 nan 0.000 0.436 353 S N -0.405 115.263 115.700 -0.053 0.000 2.345 353 S HA -0.142 4.330 4.470 0.003 0.000 0.220 353 S C 1.977 176.559 174.600 -0.030 0.000 1.031 353 S CA 1.162 59.341 58.200 -0.035 0.000 0.996 353 S CB -0.712 62.471 63.200 -0.029 0.000 0.882 353 S HN 0.478 nan 8.310 nan 0.000 0.445 354 S N 1.091 116.770 115.700 -0.033 0.000 2.383 354 S HA -0.105 4.367 4.470 0.003 0.000 0.229 354 S C 1.831 176.416 174.600 -0.026 0.000 1.030 354 S CA 1.121 59.305 58.200 -0.026 0.000 1.002 354 S CB -0.433 62.751 63.200 -0.028 0.000 0.829 354 S HN 0.366 nan 8.310 nan 0.000 0.467 355 L N 1.727 122.925 121.223 -0.042 0.000 2.056 355 L HA -0.022 4.320 4.340 0.003 0.000 0.207 355 L C 1.665 178.523 176.870 -0.020 0.000 1.078 355 L CA 2.047 56.864 54.840 -0.039 0.000 0.749 355 L CB -0.819 41.198 42.059 -0.070 0.000 0.901 355 L HN 0.133 nan 8.230 nan 0.000 0.433 356 D N -0.035 120.352 120.400 -0.021 0.000 2.178 356 D HA -0.142 4.499 4.640 0.003 0.000 0.201 356 D C 2.114 178.418 176.300 0.006 0.000 0.980 356 D CA 1.357 55.353 54.000 -0.006 0.000 0.842 356 D CB -0.127 40.666 40.800 -0.011 0.000 0.948 356 D HN 0.528 nan 8.370 nan 0.000 0.472 357 A N 0.611 123.433 122.820 0.003 0.000 1.821 357 A HA -0.161 4.161 4.320 0.003 0.000 0.215 357 A C 2.092 179.692 177.584 0.028 0.000 1.214 357 A CA 1.470 53.514 52.037 0.012 0.000 0.608 357 A CB -0.666 18.338 19.000 0.006 0.000 0.862 357 A HN 0.027 nan 8.150 nan 0.000 0.448 358 M N 0.124 119.739 119.600 0.025 0.000 2.124 358 M HA -0.267 4.214 4.480 0.003 0.000 0.253 358 M C 1.850 178.195 176.300 0.075 0.000 1.077 358 M CA 2.114 57.440 55.300 0.043 0.000 1.085 358 M CB -1.118 31.492 32.600 0.017 0.000 1.320 358 M HN 0.598 nan 8.290 nan 0.000 0.404 359 E N -1.038 119.193 120.200 0.052 0.000 2.031 359 E HA -0.181 4.171 4.350 0.003 0.000 0.193 359 E C 2.041 178.702 176.600 0.102 0.000 0.994 359 E CA 1.323 57.768 56.400 0.075 0.000 0.800 359 E CB -0.295 29.431 29.700 0.044 0.000 0.752 359 E HN 0.584 nan 8.360 nan 0.000 0.447 360 A N 1.137 123.995 122.820 0.064 0.000 1.908 360 A HA -0.148 4.173 4.320 0.003 0.000 0.218 360 A C 2.417 180.034 177.584 0.055 0.000 1.181 360 A CA 1.933 54.000 52.037 0.050 0.000 0.627 360 A CB -1.213 17.805 19.000 0.030 0.000 0.818 360 A HN 0.381 nan 8.150 nan 0.000 0.445 361 G N -1.968 106.871 108.800 0.064 0.000 2.404 361 G HA2 -0.266 3.696 3.960 0.003 0.000 0.215 361 G HA3 -0.266 3.696 3.960 0.003 0.000 0.215 361 G C 1.546 176.490 174.900 0.074 0.000 1.174 361 G CA 1.188 46.322 45.100 0.057 0.000 0.780 361 G HN 0.544 nan 8.290 nan 0.000 0.537 362 Y N 2.688 122.990 120.300 0.003 0.000 2.193 362 Y HA -0.245 4.307 4.550 0.003 0.000 0.285 362 Y C 3.057 178.960 175.900 0.004 0.000 1.166 362 Y CA 1.761 59.864 58.100 0.005 0.000 1.181 362 Y CB -0.244 38.219 38.460 0.006 0.000 0.976 362 Y HN 0.321 nan 8.280 nan 0.000 0.520 363 S N -0.727 114.995 115.700 0.038 0.000 2.507 363 S HA -0.075 4.396 4.470 0.003 0.000 0.235 363 S C 1.028 175.578 174.600 -0.083 0.000 0.988 363 S CA 0.800 58.983 58.200 -0.029 0.000 0.944 363 S CB -0.860 62.361 63.200 0.034 0.000 0.762 363 S HN 0.424 nan 8.310 nan 0.000 0.526 364 V N -3.182 116.683 119.914 -0.083 0.000 2.838 364 V HA 0.773 4.895 4.120 0.003 0.000 0.363 364 V C 1.065 177.104 176.094 -0.093 0.000 1.324 364 V CA -0.312 61.944 62.300 -0.074 0.000 1.220 364 V CB -0.691 31.110 31.823 -0.036 0.000 1.328 364 V HN 0.529 nan 8.190 nan 0.000 0.595 365 G N 1.689 110.390 108.800 -0.167 0.000 2.225 365 G HA2 -0.412 3.550 3.960 0.003 0.000 0.272 365 G HA3 -0.412 3.550 3.960 0.003 0.000 0.272 365 G C 0.960 175.814 174.900 -0.078 0.000 0.996 365 G CA 1.870 46.875 45.100 -0.158 0.000 0.710 365 G HN 1.323 nan 8.290 nan 0.000 0.522 366 T N -3.805 110.723 114.554 -0.043 0.000 3.035 366 T HA 0.463 4.815 4.350 0.003 0.000 0.259 366 T C 1.104 175.822 174.700 0.030 0.000 1.078 366 T CA 1.233 63.330 62.100 -0.004 0.000 1.132 366 T CB 0.382 69.251 68.868 0.002 0.000 0.900 366 T HN 0.413 nan 8.240 nan 0.000 0.480 367 S N 1.548 117.290 115.700 0.069 0.000 2.482 367 S HA 0.575 5.046 4.470 0.003 0.000 0.303 367 S C -0.198 174.562 174.600 0.267 0.000 1.091 367 S CA -0.737 57.543 58.200 0.133 0.000 1.057 367 S CB 1.748 65.030 63.200 0.137 0.000 1.031 367 S HN 0.563 nan 8.310 nan 0.000 0.485 368 T N 1.304 115.978 114.554 0.202 0.000 2.918 368 T HA 0.195 4.546 4.350 0.003 0.000 0.302 368 T C 1.402 176.203 174.700 0.168 0.000 1.045 368 T CA -0.496 61.745 62.100 0.234 0.000 1.114 368 T CB 0.102 69.038 68.868 0.113 0.000 0.965 368 T HN 0.436 nan 8.240 nan 0.000 0.540 369 I N 4.677 125.301 120.570 0.091 0.000 2.264 369 I HA -0.089 4.082 4.170 0.003 0.000 0.248 369 I C 2.186 178.205 176.117 -0.164 0.000 1.111 369 I CA 1.491 62.586 61.300 -0.343 0.000 1.382 369 I CB -0.409 37.426 38.000 -0.275 0.000 1.060 369 I HN 0.665 nan 8.210 nan 0.000 0.418 370 V N 0.493 120.378 119.914 -0.049 0.000 2.392 370 V HA -0.301 3.820 4.120 0.003 0.000 0.249 370 V C 2.145 178.222 176.094 -0.027 0.000 1.059 370 V CA 2.195 64.478 62.300 -0.028 0.000 1.051 370 V CB -1.100 30.724 31.823 0.001 0.000 0.658 370 V HN 0.370 nan 8.190 nan 0.000 0.455 371 D N -0.075 120.317 120.400 -0.013 0.000 2.144 371 D HA -0.110 4.532 4.640 0.003 0.000 0.200 371 D C 2.071 178.356 176.300 -0.025 0.000 0.978 371 D CA 1.058 55.056 54.000 -0.004 0.000 0.833 371 D CB -0.159 40.656 40.800 0.025 0.000 0.961 371 D HN 0.307 nan 8.370 nan 0.000 0.470 372 V N 0.410 120.283 119.914 -0.069 0.000 2.283 372 V HA -0.144 3.977 4.120 0.003 0.000 0.243 372 V C 2.443 178.495 176.094 -0.069 0.000 1.039 372 V CA 1.006 63.251 62.300 -0.091 0.000 1.016 372 V CB -0.466 31.231 31.823 -0.210 0.000 0.650 372 V HN 0.226 nan 8.190 nan 0.000 0.449 373 L N 0.059 121.232 121.223 -0.083 0.000 2.191 373 L HA -0.188 4.154 4.340 0.003 0.000 0.212 373 L C 2.046 178.911 176.870 -0.008 0.000 1.103 373 L CA 1.382 56.200 54.840 -0.037 0.000 0.769 373 L CB -0.650 41.385 42.059 -0.041 0.000 0.908 373 L HN 0.377 nan 8.230 nan 0.000 0.438 374 D N -0.089 120.302 120.400 -0.014 0.000 2.213 374 D HA -0.022 4.620 4.640 0.003 0.000 0.205 374 D C 2.247 178.543 176.300 -0.006 0.000 0.961 374 D CA 1.076 55.074 54.000 -0.004 0.000 0.853 374 D CB 0.089 40.886 40.800 -0.005 0.000 0.967 374 D HN 0.214 nan 8.370 nan 0.000 0.496 375 A N -0.036 122.775 122.820 -0.015 0.000 1.930 375 A HA -0.118 4.203 4.320 0.003 0.000 0.217 375 A C 2.250 179.814 177.584 -0.033 0.000 1.175 375 A CA 1.608 53.629 52.037 -0.025 0.000 0.627 375 A CB -0.787 18.197 19.000 -0.027 0.000 0.815 375 A HN 0.157 nan 8.150 nan 0.000 0.443 376 T N -0.473 114.078 114.554 -0.005 0.000 2.737 376 T HA -0.103 4.249 4.350 0.003 0.000 0.265 376 T C 2.019 176.769 174.700 0.084 0.000 1.038 376 T CA 1.983 64.107 62.100 0.040 0.000 1.144 376 T CB -0.397 68.525 68.868 0.091 0.000 0.866 376 T HN 0.517 nan 8.240 nan 0.000 0.434 377 T N 1.417 116.011 114.554 0.066 0.000 2.867 377 T HA -0.075 4.276 4.350 0.003 0.000 0.268 377 T C 2.226 176.948 174.700 0.037 0.000 1.057 377 T CA 1.355 63.500 62.100 0.075 0.000 1.136 377 T CB -0.464 68.431 68.868 0.046 0.000 0.874 377 T HN 0.375 nan 8.240 nan 0.000 0.466 378 T N 2.189 116.742 114.554 -0.002 0.000 2.777 378 T HA -0.008 4.344 4.350 0.003 0.000 0.266 378 T C 1.878 176.537 174.700 -0.068 0.000 1.040 378 T CA 0.816 62.903 62.100 -0.022 0.000 1.141 378 T CB -0.378 68.474 68.868 -0.026 0.000 0.868 378 T HN 0.155 nan 8.240 nan 0.000 0.444 379 L N 0.174 121.310 121.223 -0.145 0.000 1.994 379 L HA -0.043 4.299 4.340 0.003 0.000 0.208 379 L C 1.620 178.266 176.870 -0.374 0.000 1.071 379 L CA 1.734 56.396 54.840 -0.296 0.000 0.745 379 L CB -0.652 41.129 42.059 -0.463 0.000 0.892 379 L HN 0.238 nan 8.230 nan 0.000 0.431 380 Y N 0.093 120.332 120.300 -0.102 0.000 2.584 380 Y HA -0.022 4.530 4.550 0.003 0.000 0.317 380 Y C 1.950 177.788 175.900 -0.104 0.000 1.208 380 Y CA 0.628 58.645 58.100 -0.139 0.000 1.299 380 Y CB -0.898 37.515 38.460 -0.078 0.000 1.047 380 Y HN 0.447 nan 8.280 nan 0.000 0.506 381 N N -1.239 117.459 118.700 -0.004 0.000 2.684 381 N HA 0.047 4.789 4.740 0.003 0.000 0.220 381 N C 2.016 177.486 175.510 -0.067 0.000 1.037 381 N CA 0.625 53.671 53.050 -0.006 0.000 0.975 381 N CB -0.022 38.468 38.487 0.007 0.000 1.426 381 N HN 0.198 nan 8.380 nan 0.000 0.450 382 A N 2.085 124.871 122.820 -0.057 0.000 1.948 382 A HA -0.210 4.112 4.320 0.003 0.000 0.220 382 A C 1.994 179.512 177.584 -0.110 0.000 1.177 382 A CA 1.540 53.562 52.037 -0.025 0.000 0.636 382 A CB -0.411 18.602 19.000 0.021 0.000 0.815 382 A HN 0.202 nan 8.150 nan 0.000 0.449 383 K N -0.894 119.391 120.400 -0.192 0.000 2.026 383 K HA -0.175 4.146 4.320 0.003 0.000 0.208 383 K C 2.423 178.940 176.600 -0.138 0.000 1.048 383 K CA 1.774 57.869 56.287 -0.319 0.000 0.929 383 K CB -0.183 31.909 32.500 -0.679 0.000 0.713 383 K HN 0.659 nan 8.250 nan 0.000 0.439 384 Q N 0.177 119.975 119.800 -0.004 0.000 2.049 384 Q HA -0.131 4.211 4.340 0.003 0.000 0.198 384 Q C 1.994 177.986 176.000 -0.014 0.000 0.971 384 Q CA 0.879 56.813 55.803 0.219 0.000 0.833 384 Q CB 0.072 28.935 28.738 0.208 0.000 0.896 384 Q HN 0.214 nan 8.270 nan 0.000 0.434 385 E N 0.933 121.006 120.200 -0.213 0.000 2.070 385 E HA -0.218 4.134 4.350 0.003 0.000 0.197 385 E C 2.053 178.360 176.600 -0.488 0.000 1.004 385 E CA 0.933 57.015 56.400 -0.531 0.000 0.805 385 E CB -0.294 28.703 29.700 -1.171 0.000 0.744 385 E HN 0.207 nan 8.360 nan 0.000 0.451 386 L N 0.778 121.815 121.223 -0.311 0.000 2.017 386 L HA -0.101 4.240 4.340 0.003 0.000 0.208 386 L C 2.243 179.028 176.870 -0.142 0.000 1.073 386 L CA 2.273 57.038 54.840 -0.124 0.000 0.745 386 L CB -0.824 41.214 42.059 -0.034 0.000 0.894 386 L HN 0.050 nan 8.230 nan 0.000 0.432 387 A N -0.315 122.465 122.820 -0.066 0.000 1.883 387 A HA -0.294 4.028 4.320 0.003 0.000 0.217 387 A C 2.311 179.799 177.584 -0.161 0.000 1.186 387 A CA 2.083 54.060 52.037 -0.100 0.000 0.624 387 A CB -1.072 17.995 19.000 0.112 0.000 0.822 387 A HN 0.667 nan 8.150 nan 0.000 0.444 388 N N 0.198 118.876 118.700 -0.036 0.000 2.120 388 N HA -0.124 4.618 4.740 0.003 0.000 0.188 388 N C 1.924 177.422 175.510 -0.021 0.000 1.024 388 N CA 1.490 54.560 53.050 0.033 0.000 0.852 388 N CB -0.301 38.183 38.487 -0.005 0.000 1.003 388 N HN 0.399 nan 8.380 nan 0.000 0.424 389 A N 1.549 124.319 122.820 -0.084 0.000 1.908 389 A HA -0.126 4.196 4.320 0.003 0.000 0.218 389 A C 2.321 179.873 177.584 -0.053 0.000 1.181 389 A CA 1.038 53.060 52.037 -0.024 0.000 0.627 389 A CB -0.482 18.537 19.000 0.033 0.000 0.818 389 A HN 0.305 nan 8.150 nan 0.000 0.445 390 R N -1.813 118.535 120.500 -0.253 0.000 2.083 390 R HA -0.178 4.164 4.340 0.003 0.000 0.237 390 R C 2.066 178.207 176.300 -0.265 0.000 1.137 390 R CA 1.934 57.768 56.100 -0.443 0.000 0.951 390 R CB -0.567 29.113 30.300 -1.032 0.000 0.851 390 R HN 0.649 nan 8.270 nan 0.000 0.434 391 Y N 0.893 121.078 120.300 -0.192 0.000 2.128 391 Y HA -0.209 4.342 4.550 0.003 0.000 0.284 391 Y C 1.981 177.808 175.900 -0.121 0.000 1.154 391 Y CA 1.409 59.352 58.100 -0.263 0.000 1.149 391 Y CB -0.812 37.516 38.460 -0.221 0.000 0.976 391 Y HN 0.212 nan 8.280 nan 0.000 0.505 392 N N -1.322 117.453 118.700 0.125 0.000 2.149 392 N HA -0.275 4.467 4.740 0.003 0.000 0.188 392 N C 1.716 177.295 175.510 0.114 0.000 1.019 392 N CA 1.175 54.290 53.050 0.108 0.000 0.857 392 N CB -0.486 38.058 38.487 0.095 0.000 0.997 392 N HN 0.367 nan 8.380 nan 0.000 0.426 393 Y N 2.102 122.427 120.300 0.042 0.000 2.145 393 Y HA -0.154 4.398 4.550 0.002 0.000 0.286 393 Y C 2.021 177.966 175.900 0.075 0.000 1.145 393 Y CA 1.305 59.448 58.100 0.072 0.000 1.148 393 Y CB -0.454 38.092 38.460 0.144 0.000 0.981 393 Y HN -0.016 nan 8.280 nan 0.000 0.507 394 L N -0.330 120.925 121.223 0.053 0.000 2.012 394 L HA -0.281 4.061 4.340 0.003 0.000 0.210 394 L C 2.382 179.236 176.870 -0.027 0.000 1.073 394 L CA 1.197 56.013 54.840 -0.041 0.000 0.748 394 L CB -0.690 41.338 42.059 -0.052 0.000 0.891 394 L HN 0.320 nan 8.230 nan 0.000 0.431 395 I N -0.132 120.465 120.570 0.046 0.000 2.202 395 I HA -0.254 3.917 4.170 0.003 0.000 0.242 395 I C 2.241 178.355 176.117 -0.004 0.000 1.091 395 I CA 1.358 62.711 61.300 0.088 0.000 1.368 395 I CB -1.473 36.602 38.000 0.125 0.000 1.058 395 I HN 0.358 nan 8.210 nan 0.000 0.410 396 N N 0.997 119.670 118.700 -0.045 0.000 2.258 396 N HA -0.214 4.528 4.740 0.003 0.000 0.187 396 N C 1.807 177.247 175.510 -0.116 0.000 1.012 396 N CA 1.094 54.104 53.050 -0.067 0.000 0.870 396 N CB -0.128 38.323 38.487 -0.060 0.000 0.977 396 N HN 0.573 nan 8.380 nan 0.000 0.434 397 Q N -0.035 119.641 119.800 -0.208 0.000 2.020 397 Q HA -0.038 4.304 4.340 0.003 0.000 0.198 397 Q C 1.920 177.866 176.000 -0.091 0.000 0.974 397 Q CA 0.706 56.393 55.803 -0.193 0.000 0.829 397 Q CB -0.106 28.468 28.738 -0.272 0.000 0.894 397 Q HN 0.172 nan 8.270 nan 0.000 0.433 398 L N 1.713 122.899 121.223 -0.062 0.000 2.081 398 L HA -0.233 4.109 4.340 0.003 0.000 0.212 398 L C 1.906 178.758 176.870 -0.031 0.000 1.080 398 L CA 1.565 56.382 54.840 -0.037 0.000 0.754 398 L CB -0.988 41.064 42.059 -0.011 0.000 0.893 398 L HN 0.234 nan 8.230 nan 0.000 0.433 399 N N -0.207 118.480 118.700 -0.023 0.000 2.043 399 N HA -0.164 4.577 4.740 0.003 0.000 0.193 399 N C 1.985 177.488 175.510 -0.012 0.000 1.037 399 N CA 1.560 54.603 53.050 -0.012 0.000 0.851 399 N CB -0.333 38.153 38.487 -0.003 0.000 1.027 399 N HN 0.334 nan 8.380 nan 0.000 0.422 400 I N 1.109 121.673 120.570 -0.010 0.000 2.264 400 I HA -0.242 3.930 4.170 0.003 0.000 0.248 400 I C 2.234 178.345 176.117 -0.011 0.000 1.111 400 I CA 1.011 62.312 61.300 0.003 0.000 1.382 400 I CB -0.157 37.855 38.000 0.021 0.000 1.060 400 I HN 0.046 nan 8.210 nan 0.000 0.418 401 K N 0.377 120.763 120.400 -0.023 0.000 2.026 401 K HA -0.162 4.160 4.320 0.003 0.000 0.208 401 K C 2.359 178.943 176.600 -0.028 0.000 1.048 401 K CA 1.545 57.814 56.287 -0.029 0.000 0.929 401 K CB -0.534 31.942 32.500 -0.040 0.000 0.713 401 K HN 0.196 nan 8.250 nan 0.000 0.439 402 S N 0.531 116.214 115.700 -0.028 0.000 2.368 402 S HA -0.124 4.348 4.470 0.003 0.000 0.225 402 S C 2.003 176.590 174.600 -0.021 0.000 1.030 402 S CA 1.380 59.564 58.200 -0.026 0.000 0.999 402 S CB -0.146 63.039 63.200 -0.024 0.000 0.844 402 S HN 0.354 nan 8.310 nan 0.000 0.459 403 A N 1.211 124.021 122.820 -0.017 0.000 1.972 403 A HA 0.048 4.370 4.320 0.003 0.000 0.219 403 A C 2.139 179.710 177.584 -0.023 0.000 1.169 403 A CA 1.323 53.349 52.037 -0.018 0.000 0.635 403 A CB -0.649 18.344 19.000 -0.012 0.000 0.810 403 A HN 0.597 nan 8.150 nan 0.000 0.446 404 L N -1.641 119.569 121.223 -0.021 0.000 2.240 404 L HA 0.110 4.451 4.340 0.003 0.000 0.211 404 L C 1.692 178.551 176.870 -0.019 0.000 1.106 404 L CA 0.689 55.516 54.840 -0.022 0.000 0.793 404 L CB -0.490 41.557 42.059 -0.020 0.000 0.927 404 L HN 0.605 nan 8.230 nan 0.000 0.446 405 G N 0.611 109.399 108.800 -0.019 0.000 2.171 405 G HA2 -0.257 3.705 3.960 0.003 0.000 0.238 405 G HA3 -0.257 3.705 3.960 0.003 0.000 0.238 405 G C 0.550 175.439 174.900 -0.018 0.000 1.039 405 G CA 0.434 45.524 45.100 -0.017 0.000 0.759 405 G HN 0.386 nan 8.290 nan 0.000 0.501 406 T N -2.853 111.687 114.554 -0.023 0.000 3.275 406 T HA 0.512 4.864 4.350 0.003 0.000 0.298 406 T C 0.629 175.308 174.700 -0.035 0.000 0.988 406 T CA 0.261 62.346 62.100 -0.024 0.000 0.936 406 T CB 0.440 69.296 68.868 -0.020 0.000 1.159 406 T HN 1.144 nan 8.240 nan 0.000 0.519 407 L N 4.154 125.351 121.223 -0.043 0.000 2.477 407 L HA 0.528 4.870 4.340 0.003 0.000 0.272 407 L C -0.204 176.622 176.870 -0.074 0.000 1.157 407 L CA 0.254 55.058 54.840 -0.061 0.000 0.889 407 L CB -0.353 41.669 42.059 -0.062 0.000 1.158 407 L HN 0.693 nan 8.230 nan 0.000 0.473 408 N N 0.683 119.329 118.700 -0.091 0.000 3.157 408 N HA 0.243 4.985 4.740 0.003 0.000 0.291 408 N C 0.203 175.619 175.510 -0.156 0.000 1.515 408 N CA -0.466 52.525 53.050 -0.099 0.000 0.807 408 N CB 0.364 38.817 38.487 -0.057 0.000 1.672 408 N HN 0.494 nan 8.380 nan 0.000 0.592 409 E N -1.105 119.011 120.200 -0.140 0.000 2.273 409 E HA -0.263 4.089 4.350 0.003 0.000 0.198 409 E C 0.968 177.487 176.600 -0.135 0.000 1.002 409 E CA 1.469 57.763 56.400 -0.177 0.000 0.828 409 E CB 0.080 29.768 29.700 -0.020 0.000 0.747 409 E HN 0.454 nan 8.360 nan 0.000 0.491 410 Q N 0.628 120.375 119.800 -0.089 0.000 2.020 410 Q HA -0.137 4.205 4.340 0.003 0.000 0.198 410 Q C 1.740 177.694 176.000 -0.077 0.000 0.974 410 Q CA 1.228 56.992 55.803 -0.065 0.000 0.829 410 Q CB -0.300 28.413 28.738 -0.042 0.000 0.894 410 Q HN 0.419 nan 8.270 nan 0.000 0.433 411 D N 0.431 120.779 120.400 -0.087 0.000 2.271 411 D HA -0.149 4.493 4.640 0.003 0.000 0.207 411 D C 1.679 177.920 176.300 -0.098 0.000 0.983 411 D CA 0.588 54.539 54.000 -0.080 0.000 0.878 411 D CB 0.116 40.866 40.800 -0.083 0.000 0.920 411 D HN 0.093 nan 8.370 nan 0.000 0.479 412 L N 0.221 121.351 121.223 -0.156 0.000 2.509 412 L HA 0.027 4.369 4.340 0.003 0.000 0.222 412 L C 1.726 178.516 176.870 -0.133 0.000 1.123 412 L CA 0.540 55.261 54.840 -0.198 0.000 0.856 412 L CB 0.085 41.922 42.059 -0.369 0.000 0.985 412 L HN -0.063 nan 8.230 nan 0.000 0.456 413 L N -1.103 120.067 121.223 -0.088 0.000 2.221 413 L HA 0.270 4.612 4.340 0.003 0.000 0.202 413 L C 2.448 179.304 176.870 -0.024 0.000 1.074 413 L CA 1.562 56.373 54.840 -0.049 0.000 0.795 413 L CB -0.756 41.282 42.059 -0.035 0.000 0.960 413 L HN 0.129 nan 8.230 nan 0.000 0.458 414 A N -0.278 122.528 122.820 -0.023 0.000 1.986 414 A HA -0.193 4.129 4.320 0.003 0.000 0.220 414 A C 2.162 179.756 177.584 0.017 0.000 1.171 414 A CA 2.196 54.229 52.037 -0.007 0.000 0.640 414 A CB -0.822 18.169 19.000 -0.014 0.000 0.811 414 A HN 0.496 nan 8.150 nan 0.000 0.451 415 L N -1.306 119.933 121.223 0.027 0.000 2.307 415 L HA -0.026 4.316 4.340 0.003 0.000 0.211 415 L C 2.173 179.102 176.870 0.099 0.000 1.099 415 L CA 0.977 55.874 54.840 0.095 0.000 0.816 415 L CB -0.502 41.648 42.059 0.152 0.000 0.952 415 L HN 0.419 nan 8.230 nan 0.000 0.455 416 N N 0.842 119.556 118.700 0.024 0.000 2.513 416 N HA -0.178 4.564 4.740 0.003 0.000 0.187 416 N C 1.295 176.838 175.510 0.056 0.000 1.056 416 N CA 1.122 54.179 53.050 0.012 0.000 0.907 416 N CB -0.086 38.384 38.487 -0.029 0.000 0.954 416 N HN 0.411 nan 8.380 nan 0.000 0.445 417 N N -0.582 118.154 118.700 0.061 0.000 2.220 417 N HA 0.010 4.751 4.740 0.003 0.000 0.182 417 N C 1.333 176.897 175.510 0.091 0.000 1.023 417 N CA 0.779 53.866 53.050 0.062 0.000 0.856 417 N CB -0.151 38.360 38.487 0.039 0.000 0.997 417 N HN 0.194 nan 8.380 nan 0.000 0.429 418 A N 1.255 124.146 122.820 0.117 0.000 2.259 418 A HA 0.044 4.365 4.320 0.003 0.000 0.212 418 A C 0.836 178.540 177.584 0.199 0.000 1.178 418 A CA 0.560 52.693 52.037 0.160 0.000 0.734 418 A CB -0.554 18.569 19.000 0.205 0.000 0.774 418 A HN 0.161 nan 8.150 nan 0.000 0.481 419 L N -2.006 119.329 121.223 0.186 0.000 2.400 419 L HA 0.603 4.945 4.340 0.003 0.000 0.264 419 L C 1.143 178.101 176.870 0.147 0.000 1.061 419 L CA 0.104 55.068 54.840 0.207 0.000 0.799 419 L CB 1.556 43.748 42.059 0.222 0.000 1.240 419 L HN 0.331 nan 8.230 nan 0.000 0.461 420 S N -0.625 115.160 115.700 0.142 0.000 7.144 420 S HA 0.021 4.493 4.470 0.003 0.000 0.060 420 S C -0.783 173.874 174.600 0.096 0.000 1.471 420 S CA -0.470 57.793 58.200 0.105 0.000 1.045 420 S CB -0.231 63.023 63.200 0.091 0.000 1.256 420 S HN 0.522 nan 8.310 nan 0.000 0.546 421 K N 3.233 123.685 120.400 0.087 0.000 2.366 421 K HA 0.112 4.434 4.320 0.003 0.000 0.272 421 K C -2.729 173.915 176.600 0.073 0.000 1.151 421 K CA -0.258 56.072 56.287 0.072 0.000 1.173 421 K CB 0.050 32.588 32.500 0.064 0.000 0.853 421 K HN 0.238 nan 8.250 nan 0.000 0.473 422 P HA -0.042 nan 4.420 nan 0.000 0.269 422 P C -0.614 176.713 177.300 0.045 0.000 1.252 422 P CA -0.277 62.861 63.100 0.063 0.000 0.780 422 P CB 0.610 32.347 31.700 0.061 0.000 0.829 423 V N 1.309 121.244 119.914 0.035 0.000 2.732 423 V HA 0.629 4.751 4.120 0.003 0.000 0.310 423 V C 0.281 176.379 176.094 0.006 0.000 1.053 423 V CA -0.842 61.468 62.300 0.015 0.000 0.957 423 V CB 1.889 33.714 31.823 0.003 0.000 1.018 423 V HN 0.387 nan 8.190 nan 0.000 0.452 424 S N 1.800 117.501 115.700 0.001 0.000 2.592 424 S HA 0.343 4.815 4.470 0.003 0.000 0.271 424 S C 1.154 175.745 174.600 -0.015 0.000 1.326 424 S CA 0.251 58.452 58.200 0.000 0.000 1.024 424 S CB 1.120 64.319 63.200 -0.002 0.000 0.921 424 S HN 1.458 nan 8.310 nan 0.000 0.527 425 T N 0.690 115.240 114.554 -0.006 0.000 3.069 425 T HA 0.218 4.570 4.350 0.003 0.000 0.252 425 T C 0.265 174.957 174.700 -0.014 0.000 1.053 425 T CA -0.312 61.777 62.100 -0.018 0.000 0.964 425 T CB -0.463 68.408 68.868 0.005 0.000 1.005 425 T HN 0.504 nan 8.240 nan 0.000 0.532 426 N N 3.391 122.083 118.700 -0.013 0.000 2.426 426 N HA 0.336 5.078 4.740 0.003 0.000 0.275 426 N C -2.773 172.721 175.510 -0.027 0.000 1.019 426 N CA -2.245 50.793 53.050 -0.020 0.000 0.941 426 N CB 1.529 40.004 38.487 -0.020 0.000 1.123 426 N HN 0.016 nan 8.380 nan 0.000 0.486 427 P HA 0.156 nan 4.420 nan 0.000 0.231 427 P C -0.952 176.328 177.300 -0.034 0.000 1.811 427 P CA -0.208 62.870 63.100 -0.035 0.000 1.051 427 P CB -0.090 31.586 31.700 -0.039 0.000 1.951 428 E N 0.000 120.182 120.200 -0.029 0.000 2.725 428 E HA 0.000 4.352 4.350 0.003 0.000 0.291 428 E CA 0.000 56.384 56.400 -0.027 0.000 0.976 428 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 428 E HN 0.000 nan 8.360 nan 0.000 0.440