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 2hk8_1_H DATA FIRST_RESID 1 DATA SEQUENCE MINAQTQLYG VIGFPVKHSL SPVFQNALIR YAGLNAVYLA FEINPEELKK DATA SEQUENCE AFEGFKALKV KGINVTVPFK EEIIPLLDYV EDTAKEIGAV NTVKFENGKA DATA SEQUENCE YGYNTDWIGF LKSLKSLIPE VKEKSILVLG AGGASRAVIY ALVKEGAKVF DATA SEQUENCE LWNRTKEKAI KLAQKFPLEV VNSPEEVIDK VQVIVNTTSV GLKDEDPEIF DATA SEQUENCE NYDLIKKDHV VVDIIYKETK LLKKAKEKGA KLLDGLPMLL WQGIEAFKIW DATA SEQUENCE NGCEVPYSVA ERSVRD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.312 55.300 0.019 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 I N 3.768 124.350 120.570 0.020 0.000 2.395 2 I HA 0.213 4.383 4.170 -0.000 0.000 0.289 2 I C -0.319 175.806 176.117 0.014 0.000 1.023 2 I CA -0.242 61.070 61.300 0.020 0.000 1.350 2 I CB 0.908 38.920 38.000 0.020 0.000 1.409 2 I HN 0.427 nan 8.210 nan 0.000 0.507 3 N N 4.183 122.890 118.700 0.012 0.000 3.278 3 N HA 0.460 5.200 4.740 -0.000 0.000 0.307 3 N C 0.129 175.641 175.510 0.003 0.000 1.551 3 N CA -0.645 52.409 53.050 0.007 0.000 0.794 3 N CB 0.805 39.296 38.487 0.006 0.000 1.770 3 N HN 0.387 nan 8.380 nan 0.000 0.612 4 A N -1.190 121.630 122.820 -0.001 0.000 2.216 4 A HA -0.081 4.239 4.320 -0.000 0.000 0.214 4 A C 1.215 178.793 177.584 -0.009 0.000 1.160 4 A CA 1.051 53.084 52.037 -0.007 0.000 0.725 4 A CB -0.790 18.205 19.000 -0.009 0.000 0.784 4 A HN 0.651 nan 8.150 nan 0.000 0.472 5 Q N -0.934 118.864 119.800 -0.003 0.000 2.352 5 Q HA 0.060 4.400 4.340 -0.000 0.000 0.212 5 Q C -0.200 175.800 176.000 -0.000 0.000 0.888 5 Q CA -0.014 55.787 55.803 -0.004 0.000 0.934 5 Q CB 0.336 29.075 28.738 0.002 0.000 1.093 5 Q HN 0.457 nan 8.270 nan 0.000 0.523 6 T N 2.640 117.198 114.554 0.007 0.000 2.871 6 T HA 0.015 4.365 4.350 -0.000 0.000 0.296 6 T C 0.060 174.761 174.700 0.002 0.000 0.998 6 T CA 0.493 62.603 62.100 0.018 0.000 1.162 6 T CB 0.500 69.384 68.868 0.026 0.000 0.947 6 T HN 0.148 nan 8.240 nan 0.000 0.536 7 Q N 1.278 121.083 119.800 0.008 0.000 2.212 7 Q HA 0.665 5.005 4.340 -0.000 0.000 0.238 7 Q C -0.721 175.245 176.000 -0.057 0.000 0.955 7 Q CA -0.940 54.830 55.803 -0.055 0.000 0.906 7 Q CB 1.254 29.942 28.738 -0.084 0.000 1.215 7 Q HN 0.439 nan 8.270 nan 0.000 0.478 8 L N 1.004 122.111 121.223 -0.192 0.000 2.365 8 L HA 0.524 4.864 4.340 -0.000 0.000 0.273 8 L C -1.829 174.795 176.870 -0.411 0.000 1.000 8 L CA -0.247 54.504 54.840 -0.148 0.000 0.819 8 L CB 1.083 43.116 42.059 -0.044 0.000 1.284 8 L HN 0.547 nan 8.230 nan 0.000 0.418 9 Y N 2.588 122.788 120.300 -0.167 0.000 2.669 9 Y HA 0.923 5.473 4.550 -0.000 0.000 0.335 9 Y C 0.528 176.079 175.900 -0.582 0.000 1.116 9 Y CA -0.201 57.657 58.100 -0.403 0.000 1.081 9 Y CB 2.457 40.637 38.460 -0.467 0.000 1.297 9 Y HN 0.725 nan 8.280 nan 0.000 0.484 10 G N -0.453 107.843 108.800 -0.840 0.000 2.320 10 G HA2 0.419 4.379 3.960 -0.000 0.000 0.296 10 G HA3 0.419 4.379 3.960 -0.000 0.000 0.296 10 G C -2.492 172.007 174.900 -0.669 0.000 1.306 10 G CA -0.552 43.871 45.100 -1.128 0.000 0.836 10 G HN 0.676 nan 8.290 nan 0.000 0.517 11 V N 0.867 120.668 119.914 -0.188 0.000 2.540 11 V HA 0.796 4.916 4.120 -0.000 0.000 0.302 11 V C -0.071 176.201 176.094 0.297 0.000 1.035 11 V CA -0.883 61.538 62.300 0.201 0.000 0.873 11 V CB 1.148 33.194 31.823 0.371 0.000 0.992 11 V HN 1.046 nan 8.190 nan 0.000 0.428 12 I N 4.396 125.175 120.570 0.349 0.000 2.525 12 I HA 1.085 5.254 4.170 -0.000 0.000 0.301 12 I C 0.080 176.504 176.117 0.510 0.000 0.992 12 I CA -0.228 61.343 61.300 0.452 0.000 1.162 12 I CB 1.885 40.136 38.000 0.418 0.000 1.332 12 I HN 0.872 nan 8.210 nan 0.000 0.458 13 G N 3.841 112.993 108.800 0.587 0.000 2.328 13 G HA2 0.495 4.455 3.960 -0.000 0.000 0.295 13 G HA3 0.495 4.455 3.960 -0.000 0.000 0.295 13 G C -2.308 172.906 174.900 0.523 0.000 1.413 13 G CA -0.608 44.805 45.100 0.520 0.000 0.817 13 G HN 0.682 nan 8.290 nan 0.000 0.546 14 F N 2.300 122.299 119.950 0.082 0.000 3.051 14 F HA 0.575 5.102 4.527 -0.000 0.000 0.363 14 F C -2.302 173.497 175.800 -0.003 0.000 1.257 14 F CA -1.741 56.295 58.000 0.060 0.000 1.126 14 F CB 2.005 41.042 39.000 0.063 0.000 1.476 14 F HN 0.447 nan 8.300 nan 0.000 0.576 15 P HA 0.401 nan 4.420 nan 0.000 0.278 15 P C -0.440 176.882 177.300 0.035 0.000 1.266 15 P CA -0.243 62.740 63.100 -0.195 0.000 0.807 15 P CB 2.897 34.447 31.700 -0.249 0.000 1.094 16 V N -0.344 119.612 119.914 0.070 0.000 3.443 16 V HA 0.065 4.185 4.120 -0.000 0.000 0.277 16 V C 1.767 177.889 176.094 0.048 0.000 1.648 16 V CA 0.258 62.626 62.300 0.113 0.000 1.058 16 V CB -0.150 31.788 31.823 0.192 0.000 0.877 16 V HN 0.320 nan 8.190 nan 0.000 0.417 17 K N 0.566 120.930 120.400 -0.060 0.000 2.360 17 K HA -0.050 4.270 4.320 -0.000 0.000 0.201 17 K C 1.306 177.772 176.600 -0.223 0.000 1.046 17 K CA 1.460 57.637 56.287 -0.183 0.000 0.940 17 K CB -0.261 32.048 32.500 -0.319 0.000 0.748 17 K HN 0.610 nan 8.250 nan 0.000 0.465 18 H N -1.718 117.398 119.070 0.076 0.000 2.581 18 H HA 0.208 4.764 4.556 -0.000 0.000 0.275 18 H C -0.131 175.271 175.328 0.124 0.000 1.126 18 H CA -0.246 55.858 56.048 0.092 0.000 1.097 18 H CB 0.163 29.988 29.762 0.105 0.000 1.626 18 H HN -0.034 nan 8.280 nan 0.000 0.565 19 S N 0.758 116.575 115.700 0.195 0.000 2.562 19 S HA 0.098 4.568 4.470 -0.000 0.000 0.281 19 S C 1.399 176.052 174.600 0.088 0.000 1.333 19 S CA -0.449 57.856 58.200 0.174 0.000 1.052 19 S CB 0.493 63.787 63.200 0.156 0.000 0.884 19 S HN 0.378 nan 8.310 nan 0.000 0.506 20 L N 3.907 125.161 121.223 0.051 0.000 2.529 20 L HA 0.062 4.402 4.340 -0.000 0.000 0.223 20 L C 2.484 179.228 176.870 -0.210 0.000 1.113 20 L CA 0.087 54.906 54.840 -0.035 0.000 0.861 20 L CB -0.519 41.505 42.059 -0.059 0.000 1.012 20 L HN 0.626 nan 8.230 nan 0.000 0.461 21 S N 1.093 116.618 115.700 -0.291 0.000 2.372 21 S HA -0.147 4.323 4.470 -0.000 0.000 0.227 21 S C -0.486 173.521 174.600 -0.988 0.000 1.044 21 S CA 1.771 59.431 58.200 -0.899 0.000 1.050 21 S CB -0.993 62.012 63.200 -0.326 0.000 0.901 21 S HN 0.279 nan 8.310 nan 0.000 0.447 22 P HA -0.062 nan 4.420 nan 0.000 0.216 22 P C 1.568 178.695 177.300 -0.288 0.000 1.153 22 P CA 0.830 63.791 63.100 -0.231 0.000 0.858 22 P CB -0.129 31.570 31.700 -0.002 0.000 0.789 23 V N -0.170 119.593 119.914 -0.251 0.000 2.237 23 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 23 V C 2.260 178.260 176.094 -0.155 0.000 1.046 23 V CA 2.402 64.611 62.300 -0.151 0.000 1.007 23 V CB -1.680 30.097 31.823 -0.077 0.000 0.638 23 V HN 0.112 nan 8.190 nan 0.000 0.445 24 F N 0.070 119.909 119.950 -0.186 0.000 2.456 24 F HA 0.070 4.597 4.527 -0.000 0.000 0.298 24 F C 2.232 177.889 175.800 -0.237 0.000 1.104 24 F CA 0.750 58.615 58.000 -0.224 0.000 1.435 24 F CB -0.886 37.954 39.000 -0.266 0.000 1.078 24 F HN 0.017 nan 8.300 nan 0.000 0.546 25 Q N 1.360 120.786 119.800 -0.623 0.000 2.119 25 Q HA -0.116 4.224 4.340 -0.000 0.000 0.201 25 Q C 1.752 177.664 176.000 -0.146 0.000 0.972 25 Q CA 1.226 56.771 55.803 -0.429 0.000 0.847 25 Q CB -0.696 27.393 28.738 -1.082 0.000 0.903 25 Q HN 0.545 nan 8.270 nan 0.000 0.433 26 N N 0.379 118.996 118.700 -0.138 0.000 2.270 26 N HA -0.059 4.681 4.740 -0.000 0.000 0.181 26 N C 1.593 177.102 175.510 -0.000 0.000 1.016 26 N CA 1.010 54.056 53.050 -0.006 0.000 0.870 26 N CB 0.059 38.547 38.487 0.002 0.000 0.979 26 N HN 0.183 nan 8.380 nan 0.000 0.431 27 A N 1.426 124.223 122.820 -0.037 0.000 1.930 27 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 27 A C 2.345 179.903 177.584 -0.044 0.000 1.175 27 A CA 0.766 52.784 52.037 -0.031 0.000 0.627 27 A CB -0.574 18.394 19.000 -0.053 0.000 0.815 27 A HN 0.168 nan 8.150 nan 0.000 0.443 28 L N -0.797 120.359 121.223 -0.112 0.000 2.093 28 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 28 L C 2.460 179.244 176.870 -0.143 0.000 1.085 28 L CA 1.112 55.768 54.840 -0.307 0.000 0.755 28 L CB -0.509 41.168 42.059 -0.637 0.000 0.904 28 L HN 0.360 nan 8.230 nan 0.000 0.435 29 I N -0.523 120.111 120.570 0.107 0.000 2.252 29 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 29 I C 2.895 179.107 176.117 0.159 0.000 1.102 29 I CA 1.116 62.572 61.300 0.260 0.000 1.385 29 I CB -0.251 37.887 38.000 0.229 0.000 1.064 29 I HN 0.215 nan 8.210 nan 0.000 0.414 30 R N 0.023 120.584 120.500 0.102 0.000 2.083 30 R HA -0.266 4.074 4.340 -0.000 0.000 0.237 30 R C 2.540 178.889 176.300 0.081 0.000 1.137 30 R CA 2.044 58.190 56.100 0.078 0.000 0.951 30 R CB -0.534 29.801 30.300 0.058 0.000 0.851 30 R HN 0.292 nan 8.270 nan 0.000 0.434 31 Y N 0.479 120.758 120.300 -0.035 0.000 2.128 31 Y HA -0.221 4.328 4.550 -0.000 0.000 0.284 31 Y C 2.041 177.935 175.900 -0.009 0.000 1.154 31 Y CA 1.834 59.907 58.100 -0.047 0.000 1.149 31 Y CB -0.401 37.996 38.460 -0.106 0.000 0.976 31 Y HN 0.203 nan 8.280 nan 0.000 0.505 32 A N -0.513 122.365 122.820 0.098 0.000 2.119 32 A HA 0.172 4.492 4.320 -0.000 0.000 0.217 32 A C 1.978 179.588 177.584 0.044 0.000 1.153 32 A CA 1.174 53.270 52.037 0.099 0.000 0.692 32 A CB -1.410 17.800 19.000 0.349 0.000 0.799 32 A HN 1.041 nan 8.150 nan 0.000 0.458 33 G N -1.426 107.395 108.800 0.035 0.000 2.143 33 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.248 33 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.248 33 G C 0.077 175.014 174.900 0.062 0.000 0.991 33 G CA 0.339 45.453 45.100 0.024 0.000 0.689 33 G HN 0.457 nan 8.290 nan 0.000 0.522 34 L N -0.145 121.145 121.223 0.111 0.000 2.436 34 L HA 0.346 4.686 4.340 -0.000 0.000 0.265 34 L C 0.818 177.748 176.870 0.101 0.000 1.168 34 L CA -0.662 54.248 54.840 0.116 0.000 0.815 34 L CB 0.755 42.910 42.059 0.160 0.000 1.109 34 L HN 0.171 nan 8.230 nan 0.000 0.462 35 N N 1.927 120.679 118.700 0.087 0.000 2.918 35 N HA 0.542 5.282 4.740 -0.000 0.000 0.247 35 N C -0.968 174.597 175.510 0.093 0.000 1.117 35 N CA -0.060 53.035 53.050 0.074 0.000 1.005 35 N CB 0.457 38.974 38.487 0.049 0.000 1.297 35 N HN 0.721 nan 8.380 nan 0.000 0.513 36 A N 0.812 123.705 122.820 0.122 0.000 2.581 36 A HA 0.732 5.052 4.320 -0.000 0.000 0.290 36 A C -1.343 176.337 177.584 0.161 0.000 1.119 36 A CA -0.461 51.671 52.037 0.158 0.000 0.670 36 A CB 0.871 20.042 19.000 0.284 0.000 1.280 36 A HN 0.551 nan 8.150 nan 0.000 0.425 37 V N -2.534 117.490 119.914 0.183 0.000 3.049 37 V HA 0.818 4.938 4.120 -0.000 0.000 0.309 37 V C -1.295 174.940 176.094 0.235 0.000 1.148 37 V CA -0.764 61.636 62.300 0.168 0.000 0.990 37 V CB 1.504 33.387 31.823 0.100 0.000 1.039 37 V HN 1.451 nan 8.190 nan 0.000 0.430 38 Y N 3.587 123.924 120.300 0.062 0.000 2.341 38 Y HA 0.847 5.397 4.550 -0.000 0.000 0.338 38 Y C -0.884 174.990 175.900 -0.043 0.000 0.965 38 Y CA -0.942 57.185 58.100 0.044 0.000 1.108 38 Y CB 1.562 40.031 38.460 0.015 0.000 1.180 38 Y HN 0.828 nan 8.280 nan 0.000 0.458 39 L N 4.585 125.726 121.223 -0.136 0.000 2.279 39 L HA 0.925 5.265 4.340 -0.000 0.000 0.262 39 L C -0.609 175.988 176.870 -0.455 0.000 1.019 39 L CA -1.638 53.032 54.840 -0.284 0.000 0.823 39 L CB 1.851 43.611 42.059 -0.499 0.000 1.358 39 L HN 0.669 nan 8.230 nan 0.000 0.432 40 A N 0.745 123.321 122.820 -0.407 0.000 2.292 40 A HA 0.774 5.094 4.320 -0.000 0.000 0.319 40 A C -1.315 176.025 177.584 -0.407 0.000 1.206 40 A CA -0.199 51.691 52.037 -0.244 0.000 0.835 40 A CB 0.260 19.237 19.000 -0.039 0.000 1.164 40 A HN 0.428 nan 8.150 nan 0.000 0.505 41 F N 1.155 121.197 119.950 0.154 0.000 2.403 41 F HA 0.317 4.844 4.527 -0.000 0.000 0.355 41 F C 0.592 176.520 175.800 0.214 0.000 1.119 41 F CA -0.470 57.635 58.000 0.175 0.000 1.007 41 F CB 1.834 40.985 39.000 0.251 0.000 1.194 41 F HN 0.691 nan 8.300 nan 0.000 0.443 42 E N 6.215 126.621 120.200 0.344 0.000 1.996 42 E HA 0.292 4.642 4.350 -0.000 0.000 0.280 42 E C -0.716 176.070 176.600 0.310 0.000 1.092 42 E CA -0.268 56.345 56.400 0.355 0.000 0.862 42 E CB 0.370 30.248 29.700 0.296 0.000 1.066 42 E HN 0.678 nan 8.360 nan 0.000 0.396 43 I N 1.815 122.584 120.570 0.332 0.000 2.377 43 I HA 0.420 4.590 4.170 -0.000 0.000 0.293 43 I C -0.127 176.011 176.117 0.036 0.000 0.987 43 I CA -1.151 60.242 61.300 0.155 0.000 1.185 43 I CB 1.330 39.384 38.000 0.090 0.000 1.341 43 I HN 0.182 nan 8.210 nan 0.000 0.455 44 N N 6.894 125.495 118.700 -0.166 0.000 2.458 44 N HA 0.095 4.835 4.740 -0.000 0.000 0.258 44 N C -1.697 173.750 175.510 -0.106 0.000 1.219 44 N CA -1.013 51.808 53.050 -0.383 0.000 0.902 44 N CB 0.839 39.164 38.487 -0.269 0.000 1.076 44 N HN 0.493 nan 8.380 nan 0.000 0.455 45 P HA -0.207 nan 4.420 nan 0.000 0.220 45 P C 0.566 177.962 177.300 0.160 0.000 1.155 45 P CA 1.658 64.889 63.100 0.218 0.000 0.880 45 P CB 0.271 32.025 31.700 0.091 0.000 0.790 46 E N -0.993 119.228 120.200 0.034 0.000 2.435 46 E HA -0.077 4.273 4.350 -0.000 0.000 0.195 46 E C 1.061 177.654 176.600 -0.013 0.000 1.029 46 E CA 0.422 56.832 56.400 0.016 0.000 0.865 46 E CB -0.192 29.505 29.700 -0.004 0.000 0.833 46 E HN 0.492 nan 8.360 nan 0.000 0.510 47 E N 0.736 120.914 120.200 -0.037 0.000 2.451 47 E HA 0.069 4.419 4.350 -0.000 0.000 0.194 47 E C 1.609 178.147 176.600 -0.104 0.000 1.027 47 E CA -0.217 56.143 56.400 -0.067 0.000 0.914 47 E CB 0.313 29.966 29.700 -0.078 0.000 1.054 47 E HN 0.231 nan 8.360 nan 0.000 0.461 48 L N 1.377 122.518 121.223 -0.136 0.000 2.012 48 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 48 L C 2.443 179.260 176.870 -0.089 0.000 1.073 48 L CA 1.694 56.377 54.840 -0.262 0.000 0.748 48 L CB -0.107 41.759 42.059 -0.321 0.000 0.891 48 L HN 0.100 nan 8.230 nan 0.000 0.431 49 K N -0.114 120.263 120.400 -0.038 0.000 2.057 49 K HA -0.223 4.097 4.320 -0.000 0.000 0.207 49 K C 2.191 178.825 176.600 0.057 0.000 1.049 49 K CA 1.431 57.742 56.287 0.040 0.000 0.931 49 K CB 0.021 32.531 32.500 0.016 0.000 0.714 49 K HN 0.264 nan 8.250 nan 0.000 0.440 50 K N -0.030 120.358 120.400 -0.021 0.000 2.032 50 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 50 K C 2.156 178.678 176.600 -0.131 0.000 1.048 50 K CA 1.323 57.569 56.287 -0.068 0.000 0.927 50 K CB -0.175 32.272 32.500 -0.088 0.000 0.712 50 K HN 0.203 nan 8.250 nan 0.000 0.441 51 A N 1.107 123.837 122.820 -0.150 0.000 1.877 51 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 51 A C 2.001 179.432 177.584 -0.256 0.000 1.186 51 A CA 1.338 53.190 52.037 -0.308 0.000 0.620 51 A CB -0.776 18.097 19.000 -0.212 0.000 0.822 51 A HN 0.353 nan 8.150 nan 0.000 0.443 52 F N 0.831 120.748 119.950 -0.055 0.000 2.069 52 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 52 F C 2.171 177.993 175.800 0.037 0.000 1.113 52 F CA 2.358 60.455 58.000 0.161 0.000 1.214 52 F CB -0.330 38.738 39.000 0.113 0.000 0.978 52 F HN 0.237 nan 8.300 nan 0.000 0.474 53 E N 0.133 120.308 120.200 -0.041 0.000 2.153 53 E HA -0.073 4.277 4.350 -0.000 0.000 0.194 53 E C 2.443 178.872 176.600 -0.285 0.000 0.988 53 E CA 1.111 57.415 56.400 -0.159 0.000 0.811 53 E CB -1.081 28.591 29.700 -0.047 0.000 0.746 53 E HN 0.495 nan 8.360 nan 0.000 0.466 54 G N -0.569 108.019 108.800 -0.354 0.000 2.404 54 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.215 54 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.215 54 G C 1.247 175.814 174.900 -0.556 0.000 1.174 54 G CA 0.555 45.374 45.100 -0.467 0.000 0.780 54 G HN 0.220 nan 8.290 nan 0.000 0.537 55 F N 1.343 120.979 119.950 -0.523 0.000 2.161 55 F HA 0.019 4.546 4.527 -0.000 0.000 0.300 55 F C 2.670 177.924 175.800 -0.910 0.000 1.089 55 F CA 1.311 58.872 58.000 -0.732 0.000 1.282 55 F CB -0.166 38.339 39.000 -0.825 0.000 1.010 55 F HN 0.095 nan 8.300 nan 0.000 0.485 56 K N -0.083 119.917 120.400 -0.667 0.000 2.001 56 K HA -0.076 4.244 4.320 -0.000 0.000 0.208 56 K C 2.402 178.798 176.600 -0.341 0.000 1.048 56 K CA 1.230 57.191 56.287 -0.544 0.000 0.932 56 K CB -0.585 31.692 32.500 -0.370 0.000 0.715 56 K HN 0.196 nan 8.250 nan 0.000 0.437 57 A N 1.125 123.771 122.820 -0.291 0.000 1.902 57 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 57 A C 1.909 179.366 177.584 -0.212 0.000 1.181 57 A CA 1.387 53.295 52.037 -0.214 0.000 0.623 57 A CB -0.451 18.432 19.000 -0.196 0.000 0.818 57 A HN 0.130 nan 8.150 nan 0.000 0.443 58 L N -1.626 119.441 121.223 -0.259 0.000 2.610 58 L HA 0.074 4.414 4.340 -0.000 0.000 0.232 58 L C 0.547 177.292 176.870 -0.208 0.000 1.149 58 L CA 1.027 55.733 54.840 -0.223 0.000 0.872 58 L CB -0.556 41.352 42.059 -0.251 0.000 0.992 58 L HN 0.387 nan 8.230 nan 0.000 0.447 59 K N -1.846 118.410 120.400 -0.240 0.000 3.230 59 K HA -0.145 4.175 4.320 -0.000 0.000 0.285 59 K C -0.166 176.287 176.600 -0.246 0.000 1.196 59 K CA 0.381 56.540 56.287 -0.214 0.000 0.838 59 K CB -2.359 30.055 32.500 -0.144 0.000 1.262 59 K HN 0.046 nan 8.250 nan 0.000 0.492 60 V N 1.209 120.930 119.914 -0.321 0.000 2.673 60 V HA -0.082 4.038 4.120 -0.000 0.000 0.303 60 V C 1.649 177.552 176.094 -0.319 0.000 1.046 60 V CA 0.177 62.282 62.300 -0.325 0.000 1.126 60 V CB 1.070 32.749 31.823 -0.240 0.000 0.934 60 V HN 0.168 nan 8.190 nan 0.000 0.487 61 K N 2.772 122.871 120.400 -0.502 0.000 2.167 61 K HA 0.212 4.532 4.320 -0.000 0.000 0.203 61 K C 0.746 177.196 176.600 -0.250 0.000 1.052 61 K CA 1.010 57.030 56.287 -0.445 0.000 0.956 61 K CB 0.054 32.088 32.500 -0.776 0.000 0.735 61 K HN 0.911 nan 8.250 nan 0.000 0.451 62 G N 0.667 109.197 108.800 -0.451 0.000 2.579 62 G HA2 0.543 4.503 3.960 -0.000 0.000 0.292 62 G HA3 0.543 4.503 3.960 -0.000 0.000 0.292 62 G C -1.399 173.393 174.900 -0.179 0.000 1.484 62 G CA -0.750 44.221 45.100 -0.216 0.000 0.813 62 G HN 0.093 nan 8.290 nan 0.000 0.515 63 I N -2.128 118.555 120.570 0.189 0.000 2.994 63 I HA 0.683 4.853 4.170 -0.000 0.000 0.306 63 I C -1.304 175.125 176.117 0.521 0.000 1.195 63 I CA -1.343 60.055 61.300 0.163 0.000 1.001 63 I CB 2.495 40.409 38.000 -0.143 0.000 1.244 63 I HN 0.432 nan 8.210 nan 0.000 0.437 64 N N 1.489 120.466 118.700 0.461 0.000 2.430 64 N HA 0.707 5.447 4.740 -0.000 0.000 0.298 64 N C -1.412 174.303 175.510 0.343 0.000 1.130 64 N CA -0.696 52.637 53.050 0.471 0.000 0.894 64 N CB 2.506 41.325 38.487 0.554 0.000 1.209 64 N HN 0.399 nan 8.380 nan 0.000 0.503 65 V N 0.889 120.992 119.914 0.315 0.000 2.487 65 V HA 0.511 4.631 4.120 -0.000 0.000 0.298 65 V C 0.110 176.378 176.094 0.290 0.000 1.028 65 V CA -0.467 62.021 62.300 0.314 0.000 0.860 65 V CB 1.457 33.452 31.823 0.286 0.000 0.991 65 V HN 0.686 nan 8.190 nan 0.000 0.427 66 T N 2.728 117.464 114.554 0.304 0.000 2.773 66 T HA 0.575 4.925 4.350 -0.000 0.000 0.278 66 T C -0.372 174.415 174.700 0.145 0.000 1.011 66 T CA -0.424 61.808 62.100 0.220 0.000 1.014 66 T CB 1.835 70.832 68.868 0.214 0.000 1.293 66 T HN 0.347 nan 8.240 nan 0.000 0.554 67 V N 4.211 124.162 119.914 0.062 0.000 2.752 67 V HA 0.158 4.278 4.120 -0.000 0.000 0.306 67 V C -1.522 174.436 176.094 -0.228 0.000 1.099 67 V CA -0.168 62.098 62.300 -0.056 0.000 1.240 67 V CB 0.520 32.325 31.823 -0.030 0.000 0.887 67 V HN 0.720 nan 8.190 nan 0.000 0.499 68 P HA 0.312 nan 4.420 nan 0.000 0.253 68 P C -0.145 176.910 177.300 -0.409 0.000 1.863 68 P CA -0.102 62.759 63.100 -0.397 0.000 1.145 68 P CB 0.162 31.682 31.700 -0.300 0.000 1.666 69 F N -0.436 119.586 119.950 0.121 0.000 2.682 69 F HA 0.373 4.900 4.527 -0.000 0.000 0.308 69 F C 2.021 177.871 175.800 0.083 0.000 1.093 69 F CA -0.244 57.815 58.000 0.099 0.000 1.244 69 F CB -0.146 38.928 39.000 0.123 0.000 1.052 69 F HN -0.149 nan 8.300 nan 0.000 0.573 70 K N 0.722 121.245 120.400 0.204 0.000 2.160 70 K HA -0.217 4.103 4.320 -0.000 0.000 0.206 70 K C 1.454 178.126 176.600 0.120 0.000 1.047 70 K CA 1.973 58.357 56.287 0.161 0.000 0.930 70 K CB -0.025 32.552 32.500 0.127 0.000 0.720 70 K HN 0.299 nan 8.250 nan 0.000 0.450 71 E N -0.283 119.978 120.200 0.102 0.000 2.162 71 E HA -0.053 4.297 4.350 -0.000 0.000 0.193 71 E C 1.628 178.265 176.600 0.061 0.000 0.953 71 E CA 0.216 56.656 56.400 0.066 0.000 0.849 71 E CB 0.247 29.976 29.700 0.049 0.000 0.810 71 E HN 0.210 nan 8.360 nan 0.000 0.470 72 E N 0.749 121.011 120.200 0.102 0.000 2.209 72 E HA -0.183 4.167 4.350 -0.000 0.000 0.196 72 E C 1.849 178.469 176.600 0.032 0.000 0.993 72 E CA 0.670 57.127 56.400 0.095 0.000 0.819 72 E CB 0.034 29.851 29.700 0.195 0.000 0.745 72 E HN 0.262 nan 8.360 nan 0.000 0.477 73 I N 0.354 120.947 120.570 0.037 0.000 2.761 73 I HA -0.163 4.007 4.170 -0.000 0.000 0.261 73 I C 1.887 177.919 176.117 -0.142 0.000 1.198 73 I CA 0.331 61.578 61.300 -0.089 0.000 1.482 73 I CB 0.105 38.096 38.000 -0.015 0.000 1.100 73 I HN 0.172 nan 8.210 nan 0.000 0.445 74 I N 1.949 122.481 120.570 -0.064 0.000 2.194 74 I HA -0.246 3.924 4.170 -0.000 0.000 0.246 74 I C -0.506 175.550 176.117 -0.101 0.000 1.093 74 I CA 1.657 62.914 61.300 -0.071 0.000 1.355 74 I CB -1.637 36.339 38.000 -0.041 0.000 1.046 74 I HN 0.246 nan 8.210 nan 0.000 0.413 75 P HA -0.120 nan 4.420 nan 0.000 0.220 75 P C 1.705 178.932 177.300 -0.123 0.000 1.148 75 P CA 1.257 64.300 63.100 -0.094 0.000 0.803 75 P CB 0.040 31.697 31.700 -0.072 0.000 0.782 76 L N -2.087 119.001 121.223 -0.224 0.000 2.418 76 L HA 0.030 4.370 4.340 -0.000 0.000 0.218 76 L C 1.091 177.843 176.870 -0.197 0.000 1.125 76 L CA 0.043 54.691 54.840 -0.319 0.000 0.835 76 L CB -0.550 41.023 42.059 -0.811 0.000 0.953 76 L HN -0.031 nan 8.230 nan 0.000 0.454 77 L N 0.304 121.433 121.223 -0.156 0.000 2.452 77 L HA 0.018 4.358 4.340 -0.000 0.000 0.267 77 L C 0.972 177.836 176.870 -0.011 0.000 1.188 77 L CA -0.120 54.715 54.840 -0.009 0.000 0.821 77 L CB 0.524 42.556 42.059 -0.046 0.000 1.102 77 L HN 0.093 nan 8.230 nan 0.000 0.470 78 D N 0.161 120.549 120.400 -0.019 0.000 2.271 78 D HA -0.022 4.618 4.640 -0.000 0.000 0.206 78 D C -0.402 175.828 176.300 -0.117 0.000 0.967 78 D CA 1.158 55.115 54.000 -0.072 0.000 0.867 78 D CB 0.578 41.324 40.800 -0.089 0.000 0.960 78 D HN 0.359 nan 8.370 nan 0.000 0.509 79 Y N 0.466 120.549 120.300 -0.360 0.000 2.513 79 Y HA 0.381 4.931 4.550 -0.000 0.000 0.340 79 Y C -1.782 173.967 175.900 -0.251 0.000 1.055 79 Y CA -0.946 56.953 58.100 -0.334 0.000 1.020 79 Y CB 1.691 39.821 38.460 -0.550 0.000 1.301 79 Y HN -0.381 nan 8.280 nan 0.000 0.453 80 V N 5.816 125.482 119.914 -0.413 0.000 2.524 80 V HA 0.275 4.395 4.120 -0.000 0.000 0.297 80 V C -0.731 175.140 176.094 -0.372 0.000 1.035 80 V CA -1.124 61.022 62.300 -0.258 0.000 0.867 80 V CB 1.479 33.184 31.823 -0.197 0.000 1.004 80 V HN 0.801 nan 8.190 nan 0.000 0.426 81 E N 3.061 123.173 120.200 -0.146 0.000 2.436 81 E HA 0.014 4.364 4.350 -0.000 0.000 0.262 81 E C 0.011 176.561 176.600 -0.083 0.000 1.063 81 E CA -0.170 56.220 56.400 -0.017 0.000 0.944 81 E CB 0.834 30.598 29.700 0.107 0.000 0.950 81 E HN 0.618 nan 8.360 nan 0.000 0.444 82 D N 2.230 122.602 120.400 -0.047 0.000 2.104 82 D HA -0.159 4.481 4.640 -0.000 0.000 0.194 82 D C 1.703 177.953 176.300 -0.084 0.000 0.994 82 D CA 2.122 56.084 54.000 -0.063 0.000 0.830 82 D CB -0.331 40.456 40.800 -0.023 0.000 0.959 82 D HN 0.574 nan 8.370 nan 0.000 0.452 83 T N 1.159 115.654 114.554 -0.098 0.000 2.759 83 T HA -0.143 4.207 4.350 -0.000 0.000 0.269 83 T C 2.053 176.549 174.700 -0.340 0.000 1.042 83 T CA 1.480 63.397 62.100 -0.305 0.000 1.140 83 T CB -0.222 68.406 68.868 -0.399 0.000 0.864 83 T HN 0.210 nan 8.240 nan 0.000 0.455 84 A N 1.290 124.025 122.820 -0.142 0.000 1.930 84 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 84 A C 2.285 179.813 177.584 -0.093 0.000 1.175 84 A CA 1.373 53.359 52.037 -0.085 0.000 0.627 84 A CB -0.388 18.610 19.000 -0.004 0.000 0.815 84 A HN 0.402 nan 8.150 nan 0.000 0.443 85 K N -0.324 120.016 120.400 -0.100 0.000 2.026 85 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 85 K C 1.981 178.544 176.600 -0.061 0.000 1.048 85 K CA 1.702 57.938 56.287 -0.085 0.000 0.929 85 K CB -0.155 32.285 32.500 -0.101 0.000 0.713 85 K HN 0.640 nan 8.250 nan 0.000 0.439 86 E N 0.471 120.634 120.200 -0.062 0.000 2.077 86 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 86 E C 1.983 178.639 176.600 0.093 0.000 0.989 86 E CA 1.162 57.574 56.400 0.020 0.000 0.800 86 E CB -0.078 29.676 29.700 0.089 0.000 0.746 86 E HN 0.295 nan 8.360 nan 0.000 0.452 87 I N -0.185 120.363 120.570 -0.035 0.000 2.353 87 I HA -0.075 4.095 4.170 -0.000 0.000 0.248 87 I C 1.547 177.735 176.117 0.118 0.000 1.119 87 I CA 0.869 62.208 61.300 0.064 0.000 1.417 87 I CB -0.219 37.694 38.000 -0.145 0.000 1.078 87 I HN 0.302 nan 8.210 nan 0.000 0.421 88 G N 1.266 110.085 108.800 0.030 0.000 2.149 88 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.235 88 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.235 88 G C 0.052 174.974 174.900 0.037 0.000 1.018 88 G CA 0.008 45.122 45.100 0.024 0.000 0.728 88 G HN 0.755 nan 8.290 nan 0.000 0.508 89 A N -1.239 121.604 122.820 0.039 0.000 2.517 89 A HA 0.824 5.144 4.320 -0.000 0.000 0.297 89 A C -0.794 176.836 177.584 0.076 0.000 1.050 89 A CA -0.177 51.899 52.037 0.064 0.000 0.694 89 A CB 2.170 21.219 19.000 0.082 0.000 1.277 89 A HN 1.335 nan 8.150 nan 0.000 0.400 90 V N 3.422 123.393 119.914 0.095 0.000 2.448 90 V HA 0.407 4.527 4.120 -0.000 0.000 0.295 90 V C 0.350 176.541 176.094 0.162 0.000 1.025 90 V CA -0.232 62.141 62.300 0.122 0.000 0.859 90 V CB 1.710 33.590 31.823 0.096 0.000 0.988 90 V HN 1.031 nan 8.190 nan 0.000 0.431 91 N N 1.980 120.792 118.700 0.187 0.000 2.171 91 N HA 0.084 4.824 4.740 -0.000 0.000 0.212 91 N C -0.085 175.565 175.510 0.233 0.000 1.184 91 N CA -0.170 53.004 53.050 0.207 0.000 0.888 91 N CB 1.460 40.060 38.487 0.189 0.000 1.038 91 N HN 0.533 nan 8.380 nan 0.000 0.517 92 T N 0.661 115.358 114.554 0.240 0.000 2.971 92 T HA 0.491 4.841 4.350 -0.000 0.000 0.304 92 T C -1.157 173.756 174.700 0.355 0.000 1.038 92 T CA -0.448 61.811 62.100 0.265 0.000 1.007 92 T CB 2.531 71.451 68.868 0.087 0.000 1.055 92 T HN -0.123 nan 8.240 nan 0.000 0.451 93 V N 2.994 123.149 119.914 0.401 0.000 2.656 93 V HA 0.634 4.754 4.120 -0.000 0.000 0.307 93 V C -0.369 175.929 176.094 0.340 0.000 1.051 93 V CA -0.918 61.549 62.300 0.279 0.000 0.893 93 V CB 2.233 34.081 31.823 0.041 0.000 0.999 93 V HN 0.779 nan 8.190 nan 0.000 0.426 94 K N 3.396 123.951 120.400 0.258 0.000 2.376 94 K HA 0.611 4.931 4.320 -0.000 0.000 0.257 94 K C -1.769 174.824 176.600 -0.012 0.000 0.939 94 K CA -0.496 55.956 56.287 0.275 0.000 0.809 94 K CB 1.192 33.933 32.500 0.402 0.000 1.121 94 K HN 0.446 nan 8.250 nan 0.000 0.425 95 F N 2.801 122.867 119.950 0.193 0.000 2.391 95 F HA 0.349 4.876 4.527 -0.000 0.000 0.359 95 F C 0.145 175.999 175.800 0.089 0.000 1.122 95 F CA -0.339 57.734 58.000 0.121 0.000 1.120 95 F CB 1.453 40.444 39.000 -0.015 0.000 1.142 95 F HN 0.511 nan 8.300 nan 0.000 0.483 96 E N 1.871 122.238 120.200 0.279 0.000 2.308 96 E HA 0.286 4.636 4.350 -0.000 0.000 0.275 96 E C -0.765 175.944 176.600 0.181 0.000 0.890 96 E CA -0.826 55.666 56.400 0.153 0.000 0.754 96 E CB 1.068 30.774 29.700 0.010 0.000 1.207 96 E HN 0.571 nan 8.360 nan 0.000 0.426 97 N N 2.419 121.186 118.700 0.112 0.000 2.714 97 N HA -0.268 4.472 4.740 -0.000 0.000 0.252 97 N C 0.625 176.206 175.510 0.118 0.000 1.014 97 N CA 1.536 54.645 53.050 0.099 0.000 0.735 97 N CB -0.976 37.568 38.487 0.095 0.000 0.924 97 N HN 0.911 nan 8.380 nan 0.000 0.540 98 G N -2.155 106.714 108.800 0.115 0.000 2.302 98 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.263 98 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.263 98 G C 0.231 175.226 174.900 0.157 0.000 0.995 98 G CA 1.056 46.217 45.100 0.101 0.000 0.622 98 G HN 0.406 nan 8.290 nan 0.000 0.538 99 K N 0.665 121.194 120.400 0.215 0.000 2.098 99 K HA 0.756 5.076 4.320 -0.000 0.000 0.258 99 K C 0.146 176.913 176.600 0.278 0.000 0.973 99 K CA 0.143 56.552 56.287 0.203 0.000 0.898 99 K CB 1.745 34.332 32.500 0.145 0.000 1.057 99 K HN 0.659 nan 8.250 nan 0.000 0.447 100 A N 2.601 125.504 122.820 0.138 0.000 2.271 100 A HA 0.550 4.870 4.320 -0.000 0.000 0.317 100 A C -1.361 176.184 177.584 -0.066 0.000 1.245 100 A CA -0.574 51.487 52.037 0.040 0.000 0.857 100 A CB 0.164 19.282 19.000 0.196 0.000 1.175 100 A HN 0.545 nan 8.150 nan 0.000 0.512 101 Y N 1.128 121.404 120.300 -0.041 0.000 2.335 101 Y HA 0.552 5.102 4.550 -0.000 0.000 0.338 101 Y C 0.950 176.821 175.900 -0.048 0.000 0.977 101 Y CA -0.527 57.568 58.100 -0.010 0.000 1.114 101 Y CB 2.126 40.575 38.460 -0.018 0.000 1.182 101 Y HN 0.772 nan 8.280 nan 0.000 0.463 102 G N 2.517 111.294 108.800 -0.039 0.000 2.371 102 G HA2 0.552 4.512 3.960 -0.000 0.000 0.326 102 G HA3 0.552 4.512 3.960 -0.000 0.000 0.326 102 G C -1.698 173.056 174.900 -0.242 0.000 1.127 102 G CA -0.306 44.778 45.100 -0.026 0.000 0.885 102 G HN 0.487 nan 8.290 nan 0.000 0.477 103 Y N 0.017 120.403 120.300 0.143 0.000 2.638 103 Y HA 0.528 5.078 4.550 -0.000 0.000 0.339 103 Y C -0.013 175.964 175.900 0.128 0.000 1.084 103 Y CA -1.351 56.831 58.100 0.137 0.000 1.068 103 Y CB 2.413 40.935 38.460 0.103 0.000 1.294 103 Y HN 0.470 nan 8.280 nan 0.000 0.480 104 N N 0.159 119.069 118.700 0.349 0.000 2.504 104 N HA 0.180 4.920 4.740 -0.000 0.000 0.280 104 N C -0.449 175.243 175.510 0.303 0.000 1.052 104 N CA -0.114 53.117 53.050 0.302 0.000 0.887 104 N CB 1.669 40.331 38.487 0.290 0.000 1.323 104 N HN 0.864 nan 8.380 nan 0.000 0.509 105 T N -0.833 113.789 114.554 0.112 0.000 3.044 105 T HA 0.171 4.521 4.350 -0.000 0.000 0.260 105 T C 0.653 175.273 174.700 -0.135 0.000 1.019 105 T CA -0.018 62.016 62.100 -0.110 0.000 0.921 105 T CB 0.347 69.156 68.868 -0.098 0.000 1.053 105 T HN 0.189 nan 8.240 nan 0.000 0.533 106 D N 1.710 122.139 120.400 0.049 0.000 2.117 106 D HA -0.061 4.579 4.640 -0.000 0.000 0.198 106 D C 1.999 178.378 176.300 0.132 0.000 0.982 106 D CA 1.270 55.334 54.000 0.108 0.000 0.828 106 D CB -0.235 40.661 40.800 0.161 0.000 0.967 106 D HN 0.680 nan 8.370 nan 0.000 0.464 107 W N 1.506 122.872 121.300 0.110 0.000 2.358 107 W HA -0.061 4.599 4.660 -0.000 0.000 0.303 107 W C 1.968 178.613 176.519 0.209 0.000 1.208 107 W CA 0.194 57.642 57.345 0.172 0.000 1.274 107 W CB -1.399 28.155 29.460 0.157 0.000 1.138 107 W HN -0.076 nan 8.180 nan 0.000 0.515 108 I N 2.091 122.026 120.570 -1.059 0.000 2.315 108 I HA -0.094 4.076 4.170 -0.000 0.000 0.248 108 I C 2.616 178.503 176.117 -0.384 0.000 1.117 108 I CA 2.121 62.828 61.300 -0.989 0.000 1.404 108 I CB -0.768 36.392 38.000 -1.399 0.000 1.071 108 I HN 0.017 nan 8.210 nan 0.000 0.419 109 G N 0.547 109.222 108.800 -0.209 0.000 2.418 109 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.217 109 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.217 109 G C 1.530 176.490 174.900 0.099 0.000 1.158 109 G CA 0.851 45.964 45.100 0.022 0.000 0.771 109 G HN 0.475 nan 8.290 nan 0.000 0.545 110 F N 0.805 120.759 119.950 0.006 0.000 2.102 110 F HA 0.009 4.536 4.527 -0.000 0.000 0.298 110 F C 2.304 178.110 175.800 0.011 0.000 1.105 110 F CA 0.862 58.891 58.000 0.048 0.000 1.239 110 F CB -0.339 38.714 39.000 0.088 0.000 0.991 110 F HN 0.043 nan 8.300 nan 0.000 0.474 111 L N 1.013 122.179 121.223 -0.095 0.000 2.012 111 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 111 L C 2.402 179.078 176.870 -0.323 0.000 1.073 111 L CA 1.808 56.517 54.840 -0.218 0.000 0.748 111 L CB -1.204 40.851 42.059 -0.007 0.000 0.891 111 L HN 0.131 nan 8.230 nan 0.000 0.431 112 K N -0.869 119.307 120.400 -0.374 0.000 2.097 112 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 112 K C 2.159 178.518 176.600 -0.403 0.000 1.049 112 K CA 1.625 57.564 56.287 -0.580 0.000 0.933 112 K CB -0.204 31.602 32.500 -1.156 0.000 0.717 112 K HN 0.493 nan 8.250 nan 0.000 0.442 113 S N 1.054 116.643 115.700 -0.186 0.000 2.406 113 S HA -0.107 4.363 4.470 -0.000 0.000 0.228 113 S C 1.966 176.465 174.600 -0.167 0.000 1.020 113 S CA 0.616 58.799 58.200 -0.029 0.000 0.965 113 S CB -0.253 62.990 63.200 0.071 0.000 0.798 113 S HN 0.148 nan 8.310 nan 0.000 0.488 114 L N 2.073 123.095 121.223 -0.335 0.000 2.109 114 L HA 0.203 4.543 4.340 -0.000 0.000 0.207 114 L C 2.395 179.136 176.870 -0.216 0.000 1.086 114 L CA 1.718 56.352 54.840 -0.345 0.000 0.760 114 L CB -0.749 40.956 42.059 -0.590 0.000 0.910 114 L HN 0.360 nan 8.230 nan 0.000 0.437 115 K N -1.187 119.083 120.400 -0.217 0.000 2.442 115 K HA -0.084 4.236 4.320 -0.000 0.000 0.198 115 K C 1.567 178.090 176.600 -0.129 0.000 1.044 115 K CA 1.126 57.314 56.287 -0.166 0.000 0.948 115 K CB 0.013 32.398 32.500 -0.192 0.000 0.762 115 K HN 0.343 nan 8.250 nan 0.000 0.472 116 S N 0.242 115.869 115.700 -0.121 0.000 2.522 116 S HA 0.080 4.550 4.470 -0.000 0.000 0.227 116 S C 1.254 175.813 174.600 -0.069 0.000 0.986 116 S CA 0.430 58.576 58.200 -0.089 0.000 0.929 116 S CB 0.165 63.317 63.200 -0.080 0.000 0.769 116 S HN 0.314 nan 8.310 nan 0.000 0.529 117 L N -0.445 120.735 121.223 -0.071 0.000 3.017 117 L HA 0.471 4.811 4.340 -0.000 0.000 0.265 117 L C -0.454 176.389 176.870 -0.045 0.000 1.128 117 L CA 0.326 55.136 54.840 -0.049 0.000 0.984 117 L CB 0.683 42.719 42.059 -0.039 0.000 1.464 117 L HN 0.133 nan 8.230 nan 0.000 0.556 118 I N 0.309 120.842 120.570 -0.062 0.000 2.493 118 I HA 0.230 4.400 4.170 -0.000 0.000 0.279 118 I C -1.875 174.206 176.117 -0.060 0.000 1.045 118 I CA -1.430 59.839 61.300 -0.051 0.000 1.106 118 I CB 2.106 40.078 38.000 -0.047 0.000 1.216 118 I HN -0.220 nan 8.210 nan 0.000 0.459 119 P HA -0.106 nan 4.420 nan 0.000 0.215 119 P C -0.089 177.182 177.300 -0.048 0.000 1.157 119 P CA 1.394 64.463 63.100 -0.051 0.000 0.868 119 P CB 0.303 31.979 31.700 -0.040 0.000 0.788 120 E N -2.108 118.072 120.200 -0.035 0.000 2.256 120 E HA 0.269 4.619 4.350 -0.000 0.000 0.268 120 E C -0.398 176.192 176.600 -0.017 0.000 0.877 120 E CA -0.389 55.995 56.400 -0.027 0.000 0.757 120 E CB 1.847 31.535 29.700 -0.020 0.000 1.183 120 E HN -0.334 nan 8.360 nan 0.000 0.418 121 V N 3.542 123.448 119.914 -0.013 0.000 3.621 121 V HA 0.184 4.304 4.120 -0.000 0.000 0.285 121 V C 0.425 176.522 176.094 0.006 0.000 1.346 121 V CA 0.186 62.488 62.300 0.003 0.000 1.104 121 V CB -0.204 31.627 31.823 0.012 0.000 0.913 121 V HN 0.517 nan 8.190 nan 0.000 0.432 122 K N 1.002 121.400 120.400 -0.003 0.000 2.511 122 K HA -0.046 4.274 4.320 -0.000 0.000 0.280 122 K C 0.896 177.495 176.600 -0.002 0.000 1.008 122 K CA 0.684 56.967 56.287 -0.007 0.000 1.050 122 K CB 0.240 32.733 32.500 -0.011 0.000 0.889 122 K HN 0.331 nan 8.250 nan 0.000 0.484 123 E N 0.404 120.602 120.200 -0.004 0.000 3.870 123 E HA -0.237 4.113 4.350 -0.000 0.000 0.329 123 E C -0.821 175.790 176.600 0.018 0.000 0.702 123 E CA 1.301 57.702 56.400 0.002 0.000 1.174 123 E CB -0.951 28.750 29.700 0.002 0.000 1.619 123 E HN 0.676 nan 8.360 nan 0.000 0.441 124 K N 1.525 121.940 120.400 0.025 0.000 2.326 124 K HA 0.287 4.607 4.320 -0.000 0.000 0.275 124 K C 0.436 177.078 176.600 0.071 0.000 1.018 124 K CA 0.328 56.643 56.287 0.047 0.000 0.962 124 K CB 0.629 33.156 32.500 0.045 0.000 0.953 124 K HN 0.124 nan 8.250 nan 0.000 0.475 125 S N 2.934 118.704 115.700 0.117 0.000 2.525 125 S HA 0.474 4.944 4.470 -0.000 0.000 0.278 125 S C -0.049 174.679 174.600 0.213 0.000 1.234 125 S CA -0.923 57.399 58.200 0.204 0.000 1.058 125 S CB 0.688 64.093 63.200 0.341 0.000 0.983 125 S HN 0.315 nan 8.310 nan 0.000 0.495 126 I N 2.840 123.552 120.570 0.237 0.000 2.545 126 I HA 0.411 4.581 4.170 -0.000 0.000 0.292 126 I C -0.875 175.398 176.117 0.259 0.000 1.040 126 I CA -1.043 60.377 61.300 0.199 0.000 1.068 126 I CB 1.536 39.618 38.000 0.138 0.000 1.251 126 I HN 0.621 nan 8.210 nan 0.000 0.424 127 L N 7.380 128.708 121.223 0.175 0.000 2.265 127 L HA 0.543 4.882 4.340 -0.000 0.000 0.289 127 L C -0.729 176.212 176.870 0.117 0.000 1.033 127 L CA -0.320 54.609 54.840 0.150 0.000 0.814 127 L CB 1.387 43.445 42.059 -0.001 0.000 1.203 127 L HN 0.322 nan 8.230 nan 0.000 0.423 128 V N 6.748 126.746 119.914 0.139 0.000 2.394 128 V HA 0.377 4.497 4.120 -0.000 0.000 0.282 128 V C 0.122 176.317 176.094 0.167 0.000 1.031 128 V CA -0.521 61.845 62.300 0.110 0.000 0.881 128 V CB 1.364 33.221 31.823 0.057 0.000 0.982 128 V HN 0.599 nan 8.190 nan 0.000 0.451 129 L N 5.014 126.347 121.223 0.184 0.000 2.264 129 L HA 0.838 5.178 4.340 -0.000 0.000 0.289 129 L C 0.677 177.664 176.870 0.195 0.000 1.044 129 L CA -0.122 54.901 54.840 0.304 0.000 0.807 129 L CB 1.014 43.280 42.059 0.346 0.000 1.192 129 L HN 0.906 nan 8.230 nan 0.000 0.425 130 G N 2.473 111.351 108.800 0.130 0.000 3.067 130 G HA2 0.143 4.103 3.960 -0.000 0.000 0.686 130 G HA3 0.143 4.103 3.960 -0.000 0.000 0.686 130 G C -0.278 174.617 174.900 -0.009 0.000 1.119 130 G CA -0.304 44.803 45.100 0.012 0.000 0.790 130 G HN 0.915 nan 8.290 nan 0.000 0.605 131 A N 1.416 124.207 122.820 -0.048 0.000 2.631 131 A HA 0.792 5.112 4.320 -0.000 0.000 0.294 131 A C 1.337 178.920 177.584 -0.003 0.000 1.156 131 A CA 1.193 53.219 52.037 -0.017 0.000 0.963 131 A CB -0.050 18.925 19.000 -0.041 0.000 1.202 131 A HN 2.173 nan 8.150 nan 0.000 0.523 132 G N -1.259 107.538 108.800 -0.006 0.000 2.525 132 G HA2 0.415 4.375 3.960 -0.000 0.000 0.287 132 G HA3 0.415 4.375 3.960 -0.000 0.000 0.287 132 G C 1.145 176.060 174.900 0.025 0.000 1.350 132 G CA 0.111 45.213 45.100 0.004 0.000 1.039 132 G HN 0.489 nan 8.290 nan 0.000 0.513 133 G N -0.287 108.529 108.800 0.027 0.000 2.469 133 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.220 133 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.220 133 G C 1.891 176.816 174.900 0.043 0.000 1.136 133 G CA 1.779 46.904 45.100 0.042 0.000 0.759 133 G HN 0.962 nan 8.290 nan 0.000 0.562 134 A N 0.922 123.759 122.820 0.030 0.000 2.121 134 A HA 0.077 4.397 4.320 -0.000 0.000 0.218 134 A C 2.630 180.209 177.584 -0.009 0.000 1.154 134 A CA 2.175 54.226 52.037 0.023 0.000 0.679 134 A CB -0.426 18.588 19.000 0.023 0.000 0.795 134 A HN 0.724 nan 8.150 nan 0.000 0.458 135 S N -0.602 115.091 115.700 -0.011 0.000 2.470 135 S HA -0.042 4.428 4.470 -0.000 0.000 0.225 135 S C 1.856 176.410 174.600 -0.077 0.000 1.006 135 S CA 0.539 58.708 58.200 -0.052 0.000 0.934 135 S CB -0.316 62.871 63.200 -0.022 0.000 0.778 135 S HN 0.588 nan 8.310 nan 0.000 0.517 136 R N 1.634 122.133 120.500 -0.003 0.000 2.112 136 R HA -0.080 4.260 4.340 -0.000 0.000 0.242 136 R C 2.738 178.988 176.300 -0.082 0.000 1.137 136 R CA 1.791 57.901 56.100 0.016 0.000 0.944 136 R CB -0.931 29.454 30.300 0.142 0.000 0.857 136 R HN 0.575 nan 8.270 nan 0.000 0.435 137 A N 0.377 123.191 122.820 -0.010 0.000 1.902 137 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 137 A C 2.386 179.973 177.584 0.005 0.000 1.181 137 A CA 1.396 53.469 52.037 0.060 0.000 0.623 137 A CB -0.502 18.582 19.000 0.140 0.000 0.818 137 A HN 0.144 nan 8.150 nan 0.000 0.443 138 V N 0.251 120.039 119.914 -0.211 0.000 2.295 138 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 138 V C 2.430 178.335 176.094 -0.316 0.000 1.049 138 V CA 2.078 64.061 62.300 -0.529 0.000 1.024 138 V CB -0.644 30.738 31.823 -0.735 0.000 0.648 138 V HN 0.578 nan 8.190 nan 0.000 0.447 139 I N -0.939 119.448 120.570 -0.304 0.000 2.226 139 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 139 I C 2.442 178.313 176.117 -0.411 0.000 1.100 139 I CA 2.116 63.194 61.300 -0.370 0.000 1.374 139 I CB -0.467 37.206 38.000 -0.545 0.000 1.057 139 I HN 0.419 nan 8.210 nan 0.000 0.413 140 Y N 1.820 121.780 120.300 -0.568 0.000 2.181 140 Y HA -0.251 4.299 4.550 -0.000 0.000 0.288 140 Y C 2.479 178.276 175.900 -0.172 0.000 1.146 140 Y CA 1.312 59.166 58.100 -0.411 0.000 1.164 140 Y CB -0.425 37.843 38.460 -0.320 0.000 0.982 140 Y HN 0.101 nan 8.280 nan 0.000 0.515 141 A N 0.718 123.645 122.820 0.179 0.000 1.877 141 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 141 A C 2.328 179.966 177.584 0.090 0.000 1.186 141 A CA 1.967 54.172 52.037 0.279 0.000 0.620 141 A CB -1.194 18.145 19.000 0.566 0.000 0.822 141 A HN 0.564 nan 8.150 nan 0.000 0.443 142 L N -0.524 120.740 121.223 0.069 0.000 2.046 142 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 142 L C 2.548 179.379 176.870 -0.066 0.000 1.077 142 L CA 1.178 56.045 54.840 0.044 0.000 0.747 142 L CB -0.640 41.449 42.059 0.050 0.000 0.896 142 L HN 0.258 nan 8.230 nan 0.000 0.432 143 V N 0.159 119.977 119.914 -0.159 0.000 2.343 143 V HA -0.308 3.812 4.120 -0.000 0.000 0.247 143 V C 2.564 178.533 176.094 -0.209 0.000 1.051 143 V CA 1.966 64.159 62.300 -0.177 0.000 1.036 143 V CB -0.632 31.073 31.823 -0.196 0.000 0.654 143 V HN 0.473 nan 8.190 nan 0.000 0.451 144 K N 0.204 120.399 120.400 -0.343 0.000 2.103 144 K HA -0.221 4.099 4.320 -0.000 0.000 0.207 144 K C 1.666 178.176 176.600 -0.152 0.000 1.048 144 K CA 1.642 57.728 56.287 -0.335 0.000 0.930 144 K CB -0.060 32.126 32.500 -0.523 0.000 0.716 144 K HN 0.383 nan 8.250 nan 0.000 0.444 145 E N -0.356 119.791 120.200 -0.088 0.000 2.445 145 E HA 0.041 4.391 4.350 -0.000 0.000 0.189 145 E C 0.642 177.221 176.600 -0.036 0.000 1.069 145 E CA 0.674 57.054 56.400 -0.033 0.000 0.871 145 E CB 0.425 30.131 29.700 0.010 0.000 0.991 145 E HN 0.590 nan 8.360 nan 0.000 0.481 146 G N 1.151 109.917 108.800 -0.057 0.000 2.176 146 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.252 146 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.252 146 G C 0.413 175.291 174.900 -0.037 0.000 1.024 146 G CA 0.294 45.365 45.100 -0.048 0.000 0.755 146 G HN 0.503 nan 8.290 nan 0.000 0.507 147 A N -0.700 122.099 122.820 -0.035 0.000 2.279 147 A HA 0.801 5.121 4.320 -0.000 0.000 0.303 147 A C 0.447 177.998 177.584 -0.054 0.000 1.108 147 A CA -0.085 51.939 52.037 -0.021 0.000 0.830 147 A CB 0.888 19.894 19.000 0.010 0.000 1.106 147 A HN 0.696 nan 8.150 nan 0.000 0.493 148 K N 1.460 121.825 120.400 -0.058 0.000 2.262 148 K HA 0.468 4.788 4.320 -0.000 0.000 0.282 148 K C -1.200 175.274 176.600 -0.210 0.000 1.066 148 K CA -0.022 56.172 56.287 -0.155 0.000 0.901 148 K CB 0.310 32.724 32.500 -0.145 0.000 1.089 148 K HN 0.315 nan 8.250 nan 0.000 0.476 149 V N 6.085 125.843 119.914 -0.260 0.000 2.427 149 V HA 0.470 4.590 4.120 -0.000 0.000 0.286 149 V C -0.553 175.351 176.094 -0.316 0.000 1.034 149 V CA -0.643 61.543 62.300 -0.189 0.000 0.893 149 V CB 0.563 32.330 31.823 -0.093 0.000 0.982 149 V HN 0.551 nan 8.190 nan 0.000 0.452 150 F N 4.642 124.610 119.950 0.030 0.000 2.458 150 F HA 0.613 5.140 4.527 -0.000 0.000 0.336 150 F C -0.040 175.797 175.800 0.061 0.000 1.114 150 F CA -0.520 57.505 58.000 0.042 0.000 0.987 150 F CB 1.600 40.617 39.000 0.029 0.000 1.130 150 F HN 0.252 nan 8.300 nan 0.000 0.458 151 L N 3.614 124.985 121.223 0.247 0.000 2.346 151 L HA 0.538 4.878 4.340 -0.000 0.000 0.276 151 L C -1.790 175.231 176.870 0.252 0.000 1.006 151 L CA -0.672 54.286 54.840 0.196 0.000 0.817 151 L CB 1.814 43.944 42.059 0.117 0.000 1.272 151 L HN 0.841 nan 8.230 nan 0.000 0.421 152 W N 5.936 127.269 121.300 0.056 0.000 2.915 152 W HA 0.521 5.181 4.660 -0.000 0.000 0.337 152 W C -1.315 175.230 176.519 0.043 0.000 1.102 152 W CA -0.456 56.913 57.345 0.041 0.000 1.224 152 W CB 1.669 31.139 29.460 0.018 0.000 1.416 152 W HN 0.489 nan 8.180 nan 0.000 0.503 153 N N 2.574 120.551 118.700 -1.206 0.000 2.396 153 N HA 0.356 5.096 4.740 -0.000 0.000 0.275 153 N C 0.744 175.418 175.510 -1.393 0.000 1.218 153 N CA -0.608 51.779 53.050 -1.105 0.000 0.812 153 N CB 1.791 39.997 38.487 -0.467 0.000 1.592 153 N HN 0.533 nan 8.380 nan 0.000 0.480 154 R N -0.543 119.373 120.500 -0.974 0.000 2.136 154 R HA -0.109 4.231 4.340 -0.000 0.000 0.242 154 R C 0.003 176.130 176.300 -0.288 0.000 1.131 154 R CA 2.207 58.018 56.100 -0.482 0.000 0.937 154 R CB -0.503 29.669 30.300 -0.214 0.000 0.863 154 R HN 0.769 nan 8.270 nan 0.000 0.435 155 T N -1.800 112.605 114.554 -0.249 0.000 2.772 155 T HA 0.252 4.602 4.350 -0.000 0.000 0.288 155 T C 0.346 174.951 174.700 -0.159 0.000 0.994 155 T CA -0.811 61.201 62.100 -0.146 0.000 0.951 155 T CB 2.147 70.961 68.868 -0.090 0.000 0.933 155 T HN 0.069 nan 8.240 nan 0.000 0.447 156 K N 2.033 122.364 120.400 -0.114 0.000 2.218 156 K HA -0.237 4.083 4.320 -0.000 0.000 0.205 156 K C 1.988 178.552 176.600 -0.061 0.000 1.046 156 K CA 1.729 57.966 56.287 -0.084 0.000 0.933 156 K CB -0.028 32.457 32.500 -0.025 0.000 0.728 156 K HN 0.830 nan 8.250 nan 0.000 0.454 157 E N 0.623 120.792 120.200 -0.053 0.000 2.049 157 E HA -0.254 4.096 4.350 -0.000 0.000 0.198 157 E C 1.663 178.238 176.600 -0.042 0.000 1.007 157 E CA 1.664 58.041 56.400 -0.039 0.000 0.809 157 E CB 0.099 29.779 29.700 -0.034 0.000 0.749 157 E HN 0.287 nan 8.360 nan 0.000 0.450 158 K N -0.188 120.178 120.400 -0.056 0.000 2.097 158 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 158 K C 2.128 178.707 176.600 -0.035 0.000 1.049 158 K CA 1.016 57.275 56.287 -0.047 0.000 0.933 158 K CB -0.137 32.327 32.500 -0.061 0.000 0.717 158 K HN 0.133 nan 8.250 nan 0.000 0.442 159 A N 1.510 124.299 122.820 -0.052 0.000 1.877 159 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 159 A C 2.110 179.695 177.584 0.002 0.000 1.186 159 A CA 1.265 53.288 52.037 -0.023 0.000 0.620 159 A CB -0.569 18.404 19.000 -0.045 0.000 0.822 159 A HN 0.175 nan 8.150 nan 0.000 0.443 160 I N -0.474 120.090 120.570 -0.009 0.000 2.286 160 I HA -0.292 3.878 4.170 -0.000 0.000 0.248 160 I C 2.475 178.584 176.117 -0.013 0.000 1.115 160 I CA 1.565 62.863 61.300 -0.004 0.000 1.392 160 I CB -0.252 37.744 38.000 -0.007 0.000 1.065 160 I HN 0.345 nan 8.210 nan 0.000 0.418 161 K N 0.626 121.014 120.400 -0.021 0.000 2.026 161 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 161 K C 2.071 178.642 176.600 -0.048 0.000 1.048 161 K CA 1.261 57.527 56.287 -0.035 0.000 0.929 161 K CB -0.219 32.261 32.500 -0.034 0.000 0.713 161 K HN 0.300 nan 8.250 nan 0.000 0.439 162 L N 0.575 121.790 121.223 -0.014 0.000 2.131 162 L HA -0.134 4.205 4.340 -0.000 0.000 0.210 162 L C 2.410 179.285 176.870 0.008 0.000 1.092 162 L CA 0.754 55.600 54.840 0.009 0.000 0.759 162 L CB -0.567 41.587 42.059 0.159 0.000 0.903 162 L HN 0.207 nan 8.230 nan 0.000 0.435 163 A N -0.800 122.035 122.820 0.026 0.000 2.225 163 A HA -0.154 4.166 4.320 -0.000 0.000 0.215 163 A C 2.133 179.703 177.584 -0.024 0.000 1.164 163 A CA 0.970 53.025 52.037 0.029 0.000 0.710 163 A CB -0.174 18.842 19.000 0.027 0.000 0.780 163 A HN 0.405 nan 8.150 nan 0.000 0.473 164 Q N -0.542 119.214 119.800 -0.074 0.000 2.250 164 Q HA 0.007 4.347 4.340 -0.000 0.000 0.200 164 Q C 1.784 177.684 176.000 -0.167 0.000 0.941 164 Q CA 1.374 57.119 55.803 -0.097 0.000 0.872 164 Q CB -0.153 28.529 28.738 -0.092 0.000 0.965 164 Q HN 0.776 nan 8.270 nan 0.000 0.480 165 K N -0.792 119.422 120.400 -0.311 0.000 2.323 165 K HA 0.094 4.414 4.320 -0.000 0.000 0.197 165 K C -0.465 175.761 176.600 -0.623 0.000 1.043 165 K CA 0.265 56.215 56.287 -0.562 0.000 0.997 165 K CB 0.552 32.518 32.500 -0.891 0.000 0.807 165 K HN -0.098 nan 8.250 nan 0.000 0.497 166 F N 0.804 120.744 119.950 -0.016 0.000 2.576 166 F HA 0.350 4.877 4.527 -0.000 0.000 0.313 166 F C -2.387 173.389 175.800 -0.040 0.000 1.078 166 F CA -3.180 54.804 58.000 -0.026 0.000 0.921 166 F CB 1.399 40.388 39.000 -0.018 0.000 1.232 166 F HN -0.158 nan 8.300 nan 0.000 0.459 167 P HA 0.243 nan 4.420 nan 0.000 0.277 167 P C -1.339 175.966 177.300 0.009 0.000 1.354 167 P CA 0.199 63.324 63.100 0.040 0.000 0.891 167 P CB 0.421 32.123 31.700 0.004 0.000 1.058 168 L N 0.538 121.764 121.223 0.004 0.000 2.568 168 L HA 0.621 4.961 4.340 -0.000 0.000 0.257 168 L C -1.002 175.841 176.870 -0.044 0.000 1.024 168 L CA -1.140 53.672 54.840 -0.047 0.000 0.854 168 L CB 1.857 43.918 42.059 0.003 0.000 1.460 168 L HN 0.116 nan 8.230 nan 0.000 0.409 169 E N 0.897 121.044 120.200 -0.089 0.000 2.113 169 E HA 0.536 4.886 4.350 -0.000 0.000 0.273 169 E C -0.889 175.786 176.600 0.125 0.000 0.924 169 E CA -0.735 55.669 56.400 0.007 0.000 0.764 169 E CB 2.512 32.205 29.700 -0.013 0.000 1.104 169 E HN 0.439 nan 8.360 nan 0.000 0.406 170 V N 3.995 123.978 119.914 0.115 0.000 2.614 170 V HA 0.138 4.258 4.120 -0.000 0.000 0.291 170 V C 0.221 176.421 176.094 0.177 0.000 1.049 170 V CA -0.238 62.142 62.300 0.134 0.000 1.038 170 V CB 1.242 33.114 31.823 0.082 0.000 0.980 170 V HN 0.391 nan 8.190 nan 0.000 0.481 171 V N 4.179 124.226 119.914 0.222 0.000 2.864 171 V HA 0.399 4.519 4.120 -0.000 0.000 0.314 171 V C 0.711 176.977 176.094 0.287 0.000 1.073 171 V CA -0.731 61.700 62.300 0.218 0.000 0.956 171 V CB 2.143 34.078 31.823 0.187 0.000 1.023 171 V HN 0.856 nan 8.190 nan 0.000 0.435 172 N N 1.359 120.185 118.700 0.211 0.000 2.300 172 N HA -0.011 4.729 4.740 -0.000 0.000 0.179 172 N C 0.554 176.280 175.510 0.360 0.000 1.016 172 N CA 0.963 54.164 53.050 0.252 0.000 0.876 172 N CB 0.228 38.798 38.487 0.139 0.000 0.979 172 N HN 0.814 nan 8.380 nan 0.000 0.432 173 S N -1.293 114.463 115.700 0.094 0.000 2.564 173 S HA 0.495 4.965 4.470 -0.000 0.000 0.274 173 S C -2.533 171.750 174.600 -0.528 0.000 1.124 173 S CA -1.229 56.797 58.200 -0.291 0.000 0.869 173 S CB 2.798 65.900 63.200 -0.165 0.000 1.105 173 S HN -0.290 nan 8.310 nan 0.000 0.472 174 P HA -0.136 nan 4.420 nan 0.000 0.215 174 P C 1.440 178.384 177.300 -0.593 0.000 1.153 174 P CA 1.368 63.988 63.100 -0.800 0.000 0.853 174 P CB -0.005 31.018 31.700 -1.128 0.000 0.788 175 E N 0.491 120.413 120.200 -0.463 0.000 2.265 175 E HA -0.244 4.106 4.350 -0.000 0.000 0.196 175 E C 1.839 178.311 176.600 -0.214 0.000 0.996 175 E CA 1.076 57.309 56.400 -0.280 0.000 0.832 175 E CB -1.005 28.610 29.700 -0.142 0.000 0.756 175 E HN 0.421 nan 8.360 nan 0.000 0.491 176 E N 0.806 120.877 120.200 -0.214 0.000 2.204 176 E HA -0.124 4.226 4.350 -0.000 0.000 0.195 176 E C 1.476 177.957 176.600 -0.198 0.000 0.990 176 E CA 1.198 57.503 56.400 -0.158 0.000 0.821 176 E CB 0.309 29.940 29.700 -0.115 0.000 0.750 176 E HN 0.160 nan 8.360 nan 0.000 0.477 177 V N 0.338 120.085 119.914 -0.278 0.000 3.337 177 V HA 0.067 4.186 4.120 -0.000 0.000 0.307 177 V C 1.192 177.109 176.094 -0.296 0.000 1.505 177 V CA -0.208 61.875 62.300 -0.362 0.000 1.072 177 V CB 0.181 31.610 31.823 -0.657 0.000 0.929 177 V HN 0.229 nan 8.190 nan 0.000 0.455 178 I N 1.045 121.463 120.570 -0.253 0.000 2.185 178 I HA -0.199 3.971 4.170 -0.000 0.000 0.246 178 I C 1.976 178.105 176.117 0.020 0.000 1.088 178 I CA 1.937 63.126 61.300 -0.184 0.000 1.347 178 I CB -0.735 37.144 38.000 -0.202 0.000 1.041 178 I HN 0.402 nan 8.210 nan 0.000 0.415 179 D N 0.376 120.765 120.400 -0.017 0.000 2.347 179 D HA -0.081 4.559 4.640 -0.000 0.000 0.215 179 D C 1.876 178.158 176.300 -0.030 0.000 0.976 179 D CA 0.660 54.661 54.000 0.002 0.000 0.884 179 D CB 0.062 40.847 40.800 -0.025 0.000 0.915 179 D HN 0.425 nan 8.370 nan 0.000 0.526 180 K N -0.047 120.308 120.400 -0.075 0.000 2.367 180 K HA 0.143 4.463 4.320 -0.000 0.000 0.194 180 K C 0.339 176.916 176.600 -0.037 0.000 1.027 180 K CA 0.056 56.292 56.287 -0.084 0.000 1.075 180 K CB 1.489 33.885 32.500 -0.173 0.000 0.845 180 K HN -0.096 nan 8.250 nan 0.000 0.529 181 V N 1.389 121.306 119.914 0.005 0.000 2.630 181 V HA 0.111 4.231 4.120 -0.000 0.000 0.305 181 V C 0.771 176.979 176.094 0.190 0.000 1.046 181 V CA -0.519 61.836 62.300 0.092 0.000 0.934 181 V CB 1.776 33.625 31.823 0.044 0.000 1.003 181 V HN 0.106 nan 8.190 nan 0.000 0.451 182 Q N 1.461 121.361 119.800 0.166 0.000 2.373 182 Q HA 0.238 4.578 4.340 -0.000 0.000 0.210 182 Q C -0.286 175.845 176.000 0.219 0.000 0.913 182 Q CA 0.539 56.441 55.803 0.165 0.000 0.911 182 Q CB 1.056 29.846 28.738 0.087 0.000 1.040 182 Q HN 0.599 nan 8.270 nan 0.000 0.521 183 V N 1.100 121.113 119.914 0.165 0.000 2.735 183 V HA 0.434 4.554 4.120 -0.000 0.000 0.310 183 V C -0.758 175.381 176.094 0.075 0.000 1.061 183 V CA -0.712 61.661 62.300 0.121 0.000 0.913 183 V CB 2.221 34.112 31.823 0.114 0.000 1.005 183 V HN 0.099 nan 8.190 nan 0.000 0.428 184 I N 3.969 124.557 120.570 0.029 0.000 2.436 184 I HA 0.593 4.763 4.170 -0.000 0.000 0.289 184 I C -1.014 175.143 176.117 0.066 0.000 1.010 184 I CA -0.846 60.454 61.300 0.001 0.000 1.098 184 I CB 2.121 40.062 38.000 -0.097 0.000 1.266 184 I HN 0.261 nan 8.210 nan 0.000 0.434 185 V N 4.710 124.681 119.914 0.096 0.000 2.483 185 V HA 0.333 4.453 4.120 -0.000 0.000 0.297 185 V C -0.373 175.788 176.094 0.110 0.000 1.027 185 V CA -0.749 61.624 62.300 0.123 0.000 0.855 185 V CB 1.851 33.759 31.823 0.141 0.000 0.995 185 V HN 0.742 nan 8.190 nan 0.000 0.424 186 N N 2.525 121.291 118.700 0.111 0.000 2.438 186 N HA 0.427 5.166 4.740 -0.000 0.000 0.282 186 N C 0.706 176.268 175.510 0.087 0.000 1.037 186 N CA 0.201 53.322 53.050 0.120 0.000 0.942 186 N CB 1.773 40.331 38.487 0.119 0.000 1.136 186 N HN 0.775 nan 8.380 nan 0.000 0.481 187 T N -1.530 113.070 114.554 0.078 0.000 3.043 187 T HA 0.133 4.483 4.350 -0.000 0.000 0.272 187 T C 0.701 175.429 174.700 0.046 0.000 0.990 187 T CA -0.029 62.096 62.100 0.042 0.000 0.897 187 T CB -0.687 68.183 68.868 0.004 0.000 1.111 187 T HN 0.527 nan 8.240 nan 0.000 0.529 188 T N -0.316 114.281 114.554 0.072 0.000 2.816 188 T HA 0.437 4.787 4.350 -0.000 0.000 0.282 188 T C 1.082 175.809 174.700 0.046 0.000 0.993 188 T CA -0.400 61.737 62.100 0.061 0.000 0.994 188 T CB 1.276 70.203 68.868 0.100 0.000 1.025 188 T HN -0.026 nan 8.240 nan 0.000 0.529 189 S N -0.158 115.560 115.700 0.029 0.000 2.593 189 S HA 0.148 4.618 4.470 -0.000 0.000 0.217 189 S C 0.643 175.255 174.600 0.019 0.000 0.966 189 S CA -0.371 57.834 58.200 0.009 0.000 0.914 189 S CB -0.148 63.049 63.200 -0.005 0.000 0.776 189 S HN 0.610 nan 8.310 nan 0.000 0.523 190 V N 2.278 122.223 119.914 0.051 0.000 2.450 190 V HA 0.420 4.540 4.120 -0.000 0.000 0.281 190 V C 1.336 177.469 176.094 0.064 0.000 1.019 190 V CA 0.981 63.319 62.300 0.064 0.000 1.062 190 V CB 0.003 31.890 31.823 0.107 0.000 0.979 190 V HN 0.559 nan 8.190 nan 0.000 0.477 191 G N 3.662 112.486 108.800 0.039 0.000 2.551 191 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.186 191 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.186 191 G C 0.588 175.491 174.900 0.004 0.000 1.002 191 G CA 0.065 45.187 45.100 0.037 0.000 0.723 191 G HN 0.541 nan 8.290 nan 0.000 0.481 192 L N 0.226 121.439 121.223 -0.017 0.000 2.093 192 L HA 0.184 4.524 4.340 -0.000 0.000 0.208 192 L C 1.350 178.202 176.870 -0.029 0.000 1.085 192 L CA 1.279 56.092 54.840 -0.045 0.000 0.755 192 L CB -0.136 41.886 42.059 -0.063 0.000 0.904 192 L HN 0.143 nan 8.230 nan 0.000 0.435 193 K N -0.631 119.760 120.400 -0.015 0.000 2.156 193 K HA 0.168 4.488 4.320 -0.000 0.000 0.254 193 K C 0.148 176.746 176.600 -0.004 0.000 0.950 193 K CA -0.552 55.728 56.287 -0.011 0.000 0.849 193 K CB 1.415 33.909 32.500 -0.010 0.000 1.100 193 K HN -0.174 nan 8.250 nan 0.000 0.434 194 D N 1.232 121.630 120.400 -0.004 0.000 2.178 194 D HA -0.165 4.475 4.640 -0.000 0.000 0.201 194 D C 0.906 177.202 176.300 -0.007 0.000 0.980 194 D CA 1.114 55.113 54.000 -0.003 0.000 0.842 194 D CB 0.205 41.003 40.800 -0.003 0.000 0.948 194 D HN 0.494 nan 8.370 nan 0.000 0.472 195 E N 0.950 121.145 120.200 -0.008 0.000 2.347 195 E HA -0.049 4.301 4.350 -0.000 0.000 0.196 195 E C 0.051 176.643 176.600 -0.013 0.000 1.008 195 E CA 0.471 56.864 56.400 -0.010 0.000 0.852 195 E CB -0.290 29.406 29.700 -0.007 0.000 0.783 195 E HN 0.382 nan 8.360 nan 0.000 0.505 196 D N 3.125 123.519 120.400 -0.009 0.000 2.424 196 D HA 0.098 4.738 4.640 -0.000 0.000 0.244 196 D C -1.861 174.422 176.300 -0.028 0.000 1.134 196 D CA -0.996 52.999 54.000 -0.008 0.000 0.881 196 D CB 0.842 41.646 40.800 0.006 0.000 1.191 196 D HN 0.026 nan 8.370 nan 0.000 0.445 197 P HA 0.151 nan 4.420 nan 0.000 0.278 197 P C -0.388 176.820 177.300 -0.154 0.000 1.258 197 P CA -0.536 62.509 63.100 -0.092 0.000 0.811 197 P CB 1.159 32.818 31.700 -0.069 0.000 1.063 198 E N 0.433 120.429 120.200 -0.341 0.000 2.413 198 E HA 0.029 4.379 4.350 -0.000 0.000 0.263 198 E C 1.277 177.635 176.600 -0.402 0.000 1.015 198 E CA -0.067 55.891 56.400 -0.737 0.000 0.916 198 E CB 0.431 29.302 29.700 -1.381 0.000 0.947 198 E HN 0.341 nan 8.360 nan 0.000 0.440 199 I N 2.253 122.725 120.570 -0.162 0.000 2.286 199 I HA -0.184 3.986 4.170 -0.000 0.000 0.248 199 I C 0.813 176.992 176.117 0.104 0.000 1.115 199 I CA 1.242 62.626 61.300 0.139 0.000 1.392 199 I CB -0.170 38.064 38.000 0.390 0.000 1.065 199 I HN 0.422 nan 8.210 nan 0.000 0.418 200 F N -2.556 117.356 119.950 -0.063 0.000 2.789 200 F HA 0.435 4.962 4.527 -0.000 0.000 0.319 200 F C -0.455 175.266 175.800 -0.131 0.000 1.168 200 F CA -1.625 56.294 58.000 -0.136 0.000 0.934 200 F CB 0.243 39.139 39.000 -0.173 0.000 1.375 200 F HN -0.383 nan 8.300 nan 0.000 0.480 201 N N 1.320 120.083 118.700 0.106 0.000 2.434 201 N HA 0.039 4.779 4.740 -0.000 0.000 0.273 201 N C 0.494 176.057 175.510 0.088 0.000 1.210 201 N CA 0.070 53.115 53.050 -0.009 0.000 0.992 201 N CB -0.364 38.157 38.487 0.058 0.000 1.355 201 N HN 0.597 nan 8.380 nan 0.000 0.495 202 Y N 0.979 121.057 120.300 -0.370 0.000 2.446 202 Y HA -0.172 4.378 4.550 -0.000 0.000 0.287 202 Y C 1.529 177.386 175.900 -0.071 0.000 1.159 202 Y CA 0.547 58.440 58.100 -0.344 0.000 1.297 202 Y CB -0.243 38.012 38.460 -0.340 0.000 0.974 202 Y HN 0.551 nan 8.280 nan 0.000 0.557 203 D N -0.142 120.332 120.400 0.122 0.000 2.310 203 D HA -0.102 4.538 4.640 -0.000 0.000 0.212 203 D C 1.853 178.223 176.300 0.116 0.000 0.965 203 D CA 0.703 54.759 54.000 0.093 0.000 0.879 203 D CB -0.005 40.826 40.800 0.052 0.000 0.921 203 D HN 0.377 nan 8.370 nan 0.000 0.510 204 L N 0.693 122.020 121.223 0.174 0.000 2.554 204 L HA 0.120 4.460 4.340 -0.000 0.000 0.226 204 L C 1.113 178.107 176.870 0.206 0.000 1.137 204 L CA -0.015 54.927 54.840 0.171 0.000 0.863 204 L CB 0.010 42.173 42.059 0.174 0.000 0.985 204 L HN -0.125 nan 8.230 nan 0.000 0.451 205 I N 0.596 121.297 120.570 0.219 0.000 2.648 205 I HA -0.007 4.163 4.170 -0.000 0.000 0.284 205 I C 0.287 176.559 176.117 0.259 0.000 1.153 205 I CA 0.250 61.685 61.300 0.225 0.000 1.426 205 I CB 0.467 38.532 38.000 0.109 0.000 1.381 205 I HN -0.023 nan 8.210 nan 0.000 0.571 206 K N 4.267 124.936 120.400 0.449 0.000 2.211 206 K HA 0.285 4.605 4.320 -0.000 0.000 0.237 206 K C 0.586 177.241 176.600 0.092 0.000 1.002 206 K CA -0.750 55.625 56.287 0.146 0.000 0.885 206 K CB 1.058 33.527 32.500 -0.052 0.000 1.136 206 K HN 0.301 nan 8.250 nan 0.000 0.448 207 K N 0.796 121.208 120.400 0.019 0.000 2.147 207 K HA -0.139 4.181 4.320 -0.000 0.000 0.205 207 K C 0.385 176.982 176.600 -0.004 0.000 1.049 207 K CA 1.975 58.269 56.287 0.013 0.000 0.936 207 K CB 0.134 32.633 32.500 -0.001 0.000 0.722 207 K HN 0.650 nan 8.250 nan 0.000 0.446 208 D N -1.168 119.193 120.400 -0.065 0.000 2.349 208 D HA -0.079 4.561 4.640 -0.000 0.000 0.224 208 D C -0.087 176.179 176.300 -0.058 0.000 1.029 208 D CA 0.215 54.166 54.000 -0.081 0.000 0.879 208 D CB -0.400 40.324 40.800 -0.128 0.000 0.906 208 D HN 0.318 nan 8.370 nan 0.000 0.528 209 H N -0.313 118.760 119.070 0.004 0.000 2.615 209 H HA 0.359 4.915 4.556 -0.000 0.000 0.363 209 H C -0.397 174.936 175.328 0.008 0.000 1.148 209 H CA -0.563 55.490 56.048 0.008 0.000 1.401 209 H CB 1.668 31.438 29.762 0.013 0.000 1.461 209 H HN -0.220 nan 8.280 nan 0.000 0.588 210 V N 4.162 124.181 119.914 0.175 0.000 2.350 210 V HA 0.180 4.300 4.120 -0.000 0.000 0.285 210 V C -0.609 175.525 176.094 0.067 0.000 1.014 210 V CA -0.601 61.752 62.300 0.088 0.000 0.831 210 V CB 1.245 33.106 31.823 0.062 0.000 1.000 210 V HN 0.414 nan 8.190 nan 0.000 0.433 211 V N 5.726 125.663 119.914 0.039 0.000 2.417 211 V HA 0.599 4.719 4.120 -0.000 0.000 0.291 211 V C -0.190 175.922 176.094 0.030 0.000 1.024 211 V CA -0.685 61.624 62.300 0.015 0.000 0.861 211 V CB 1.870 33.675 31.823 -0.030 0.000 0.985 211 V HN 0.581 nan 8.190 nan 0.000 0.436 212 V N 3.712 123.663 119.914 0.062 0.000 2.604 212 V HA 0.691 4.811 4.120 -0.000 0.000 0.305 212 V C -1.448 174.708 176.094 0.104 0.000 1.043 212 V CA -0.239 62.118 62.300 0.094 0.000 0.888 212 V CB 2.059 33.974 31.823 0.154 0.000 0.995 212 V HN 0.972 nan 8.190 nan 0.000 0.429 213 D N 4.234 124.690 120.400 0.095 0.000 2.649 213 D HA 0.354 4.994 4.640 -0.000 0.000 0.249 213 D C 0.785 177.151 176.300 0.111 0.000 1.112 213 D CA -0.396 53.655 54.000 0.085 0.000 0.850 213 D CB 2.042 42.870 40.800 0.046 0.000 1.399 213 D HN 0.646 nan 8.370 nan 0.000 0.503 214 I N 0.934 121.571 120.570 0.112 0.000 3.564 214 I HA 0.263 4.433 4.170 -0.000 0.000 0.294 214 I C 0.568 176.740 176.117 0.092 0.000 1.289 214 I CA -0.070 61.307 61.300 0.128 0.000 1.325 214 I CB -0.006 38.069 38.000 0.124 0.000 1.039 214 I HN 0.161 nan 8.210 nan 0.000 0.474 215 I N 2.186 122.783 120.570 0.045 0.000 2.648 215 I HA -0.117 4.053 4.170 -0.000 0.000 0.284 215 I C 1.134 177.276 176.117 0.041 0.000 1.153 215 I CA -0.340 60.941 61.300 -0.032 0.000 1.426 215 I CB 0.677 38.646 38.000 -0.052 0.000 1.381 215 I HN 0.266 nan 8.210 nan 0.000 0.571 216 Y N 5.498 125.830 120.300 0.054 0.000 2.553 216 Y HA 0.156 4.706 4.550 -0.000 0.000 0.303 216 Y C 0.307 176.225 175.900 0.029 0.000 1.194 216 Y CA -0.853 57.274 58.100 0.045 0.000 1.305 216 Y CB -1.207 37.283 38.460 0.050 0.000 1.045 216 Y HN 0.389 nan 8.280 nan 0.000 0.514 217 K N -0.029 120.492 120.400 0.201 0.000 2.400 217 K HA 0.383 4.703 4.320 -0.000 0.000 0.246 217 K C -1.054 175.591 176.600 0.075 0.000 0.995 217 K CA -0.999 55.378 56.287 0.149 0.000 0.840 217 K CB 1.805 34.390 32.500 0.141 0.000 1.293 217 K HN 0.082 nan 8.250 nan 0.000 0.445 218 E N 1.816 122.050 120.200 0.057 0.000 2.328 218 E HA 0.008 4.357 4.350 -0.000 0.000 0.265 218 E C -0.548 176.067 176.600 0.026 0.000 1.057 218 E CA -0.100 56.321 56.400 0.035 0.000 0.916 218 E CB 0.525 30.241 29.700 0.026 0.000 0.993 218 E HN 0.588 nan 8.360 nan 0.000 0.446 219 T N 1.305 115.870 114.554 0.019 0.000 2.897 219 T HA 0.190 4.540 4.350 -0.000 0.000 0.278 219 T C 1.097 175.812 174.700 0.025 0.000 0.981 219 T CA -0.820 61.292 62.100 0.021 0.000 0.973 219 T CB 1.418 70.299 68.868 0.021 0.000 1.092 219 T HN 0.535 nan 8.240 nan 0.000 0.543 220 K N -0.598 119.841 120.400 0.065 0.000 2.063 220 K HA -0.124 4.196 4.320 -0.000 0.000 0.208 220 K C 2.095 178.751 176.600 0.092 0.000 1.048 220 K CA 1.264 57.622 56.287 0.118 0.000 0.928 220 K CB -0.450 32.154 32.500 0.173 0.000 0.713 220 K HN 0.519 nan 8.250 nan 0.000 0.442 221 L N 1.568 122.774 121.223 -0.028 0.000 1.990 221 L HA -0.200 4.139 4.340 -0.000 0.000 0.213 221 L C 1.966 178.636 176.870 -0.333 0.000 1.072 221 L CA 1.755 56.246 54.840 -0.581 0.000 0.755 221 L CB -0.475 41.308 42.059 -0.461 0.000 0.889 221 L HN 0.233 nan 8.230 nan 0.000 0.432 222 L N -0.739 120.397 121.223 -0.146 0.000 2.141 222 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 222 L C 2.636 179.474 176.870 -0.054 0.000 1.094 222 L CA 1.441 56.231 54.840 -0.083 0.000 0.763 222 L CB -0.669 41.371 42.059 -0.031 0.000 0.908 222 L HN 0.391 nan 8.230 nan 0.000 0.437 223 K N 0.408 120.789 120.400 -0.033 0.000 2.025 223 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 223 K C 2.220 178.815 176.600 -0.008 0.000 1.049 223 K CA 1.064 57.347 56.287 -0.008 0.000 0.933 223 K CB 0.207 32.714 32.500 0.012 0.000 0.714 223 K HN 0.071 nan 8.250 nan 0.000 0.438 224 K N 0.379 120.772 120.400 -0.011 0.000 2.057 224 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 224 K C 2.164 178.749 176.600 -0.025 0.000 1.049 224 K CA 1.341 57.631 56.287 0.004 0.000 0.931 224 K CB -0.477 32.059 32.500 0.061 0.000 0.714 224 K HN 0.236 nan 8.250 nan 0.000 0.440 225 A N 1.952 124.726 122.820 -0.077 0.000 1.902 225 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 225 A C 2.250 179.828 177.584 -0.010 0.000 1.181 225 A CA 1.889 53.898 52.037 -0.047 0.000 0.623 225 A CB -0.411 18.543 19.000 -0.077 0.000 0.818 225 A HN 0.320 nan 8.150 nan 0.000 0.443 226 K N -0.198 120.194 120.400 -0.013 0.000 2.097 226 K HA -0.183 4.137 4.320 -0.000 0.000 0.206 226 K C 1.867 178.470 176.600 0.005 0.000 1.049 226 K CA 1.618 57.904 56.287 -0.001 0.000 0.933 226 K CB -0.159 32.339 32.500 -0.002 0.000 0.717 226 K HN 0.657 nan 8.250 nan 0.000 0.442 227 E N 0.301 120.505 120.200 0.005 0.000 2.110 227 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 227 E C 1.642 178.250 176.600 0.014 0.000 0.988 227 E CA 0.908 57.314 56.400 0.010 0.000 0.804 227 E CB 0.117 29.825 29.700 0.013 0.000 0.745 227 E HN 0.119 nan 8.360 nan 0.000 0.458 228 K N -0.387 120.025 120.400 0.020 0.000 2.504 228 K HA -0.014 4.306 4.320 -0.000 0.000 0.195 228 K C 1.234 177.849 176.600 0.024 0.000 1.036 228 K CA 0.850 57.154 56.287 0.028 0.000 0.984 228 K CB 0.347 32.875 32.500 0.046 0.000 0.788 228 K HN 0.347 nan 8.250 nan 0.000 0.488 229 G N 0.678 109.489 108.800 0.018 0.000 2.157 229 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.248 229 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.248 229 G C 0.336 175.247 174.900 0.018 0.000 0.979 229 G CA 0.282 45.390 45.100 0.014 0.000 0.650 229 G HN 0.555 nan 8.290 nan 0.000 0.529 230 A N -0.473 122.365 122.820 0.029 0.000 2.313 230 A HA 0.721 5.040 4.320 -0.000 0.000 0.261 230 A C 0.492 178.092 177.584 0.027 0.000 1.090 230 A CA 0.153 52.215 52.037 0.042 0.000 0.807 230 A CB 0.430 19.476 19.000 0.076 0.000 1.055 230 A HN 0.312 nan 8.150 nan 0.000 0.492 231 K N 1.038 121.456 120.400 0.030 0.000 2.322 231 K HA 0.447 4.767 4.320 -0.000 0.000 0.283 231 K C -0.173 176.437 176.600 0.017 0.000 1.042 231 K CA 0.025 56.323 56.287 0.018 0.000 0.958 231 K CB 0.599 33.107 32.500 0.014 0.000 0.984 231 K HN 0.531 nan 8.250 nan 0.000 0.473 232 L N 1.215 122.444 121.223 0.009 0.000 2.323 232 L HA 0.818 5.158 4.340 -0.000 0.000 0.265 232 L C -1.100 175.777 176.870 0.011 0.000 1.012 232 L CA -1.345 53.500 54.840 0.008 0.000 0.820 232 L CB 0.905 42.964 42.059 -0.001 0.000 1.334 232 L HN 0.520 nan 8.230 nan 0.000 0.427 233 L N 1.945 123.180 121.223 0.020 0.000 2.614 233 L HA 0.574 4.914 4.340 -0.000 0.000 0.264 233 L C -1.024 175.877 176.870 0.051 0.000 0.940 233 L CA -0.131 54.726 54.840 0.029 0.000 0.903 233 L CB 1.705 43.776 42.059 0.020 0.000 1.306 233 L HN 0.911 nan 8.230 nan 0.000 0.410 234 D N 2.770 123.205 120.400 0.058 0.000 2.511 234 D HA 0.457 5.097 4.640 -0.000 0.000 0.276 234 D C 1.062 177.429 176.300 0.112 0.000 1.220 234 D CA 0.069 54.117 54.000 0.081 0.000 1.077 234 D CB 0.608 41.457 40.800 0.081 0.000 1.126 234 D HN 0.606 nan 8.370 nan 0.000 0.583 235 G N -1.203 107.682 108.800 0.141 0.000 2.813 235 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.209 235 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.209 235 G C 1.175 176.181 174.900 0.177 0.000 1.150 235 G CA 0.103 45.308 45.100 0.174 0.000 0.785 235 G HN 0.329 nan 8.290 nan 0.000 0.535 236 L N 1.591 122.901 121.223 0.144 0.000 1.989 236 L HA 0.031 4.371 4.340 -0.000 0.000 0.211 236 L C 0.070 176.953 176.870 0.021 0.000 1.071 236 L CA 2.072 56.950 54.840 0.062 0.000 0.749 236 L CB -0.987 41.080 42.059 0.013 0.000 0.890 236 L HN 0.043 nan 8.230 nan 0.000 0.431 237 P HA -0.209 nan 4.420 nan 0.000 0.215 237 P C 2.052 179.455 177.300 0.172 0.000 1.153 237 P CA 1.721 64.899 63.100 0.130 0.000 0.853 237 P CB -0.177 31.601 31.700 0.130 0.000 0.788 238 M N -1.280 118.433 119.600 0.189 0.000 2.117 238 M HA -0.174 4.306 4.480 -0.000 0.000 0.262 238 M C 1.897 178.296 176.300 0.165 0.000 1.065 238 M CA 1.749 57.186 55.300 0.227 0.000 1.114 238 M CB -0.659 32.091 32.600 0.250 0.000 1.361 238 M HN -0.109 nan 8.290 nan 0.000 0.408 239 L N 0.720 122.005 121.223 0.103 0.000 2.017 239 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 239 L C 1.998 178.771 176.870 -0.161 0.000 1.073 239 L CA 1.827 56.704 54.840 0.062 0.000 0.745 239 L CB -0.626 41.491 42.059 0.098 0.000 0.894 239 L HN 0.355 nan 8.230 nan 0.000 0.432 240 L N -2.147 118.832 121.223 -0.406 0.000 1.994 240 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 240 L C 2.503 179.101 176.870 -0.454 0.000 1.071 240 L CA 1.898 56.230 54.840 -0.847 0.000 0.745 240 L CB -0.984 40.466 42.059 -1.016 0.000 0.892 240 L HN 0.368 nan 8.230 nan 0.000 0.431 241 W N 0.969 122.201 121.300 -0.113 0.000 2.321 241 W HA -0.295 4.365 4.660 -0.000 0.000 0.306 241 W C 2.893 179.355 176.519 -0.095 0.000 1.217 241 W CA 1.022 58.331 57.345 -0.061 0.000 1.257 241 W CB -0.199 29.240 29.460 -0.036 0.000 1.145 241 W HN 0.346 nan 8.180 nan 0.000 0.509 242 Q N -0.108 119.788 119.800 0.160 0.000 2.224 242 Q HA -0.004 4.336 4.340 -0.000 0.000 0.203 242 Q C 2.077 178.121 176.000 0.073 0.000 0.970 242 Q CA 2.036 57.887 55.803 0.080 0.000 0.865 242 Q CB -1.384 27.411 28.738 0.095 0.000 0.922 242 Q HN 0.167 nan 8.270 nan 0.000 0.445 243 G N 0.974 109.843 108.800 0.115 0.000 2.394 243 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.215 243 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.215 243 G C 1.470 176.460 174.900 0.150 0.000 1.165 243 G CA 0.695 45.945 45.100 0.249 0.000 0.784 243 G HN 0.361 nan 8.290 nan 0.000 0.535 244 I N 0.558 121.161 120.570 0.055 0.000 2.286 244 I HA -0.100 4.069 4.170 -0.000 0.000 0.248 244 I C 2.659 178.831 176.117 0.092 0.000 1.115 244 I CA 0.836 62.171 61.300 0.059 0.000 1.392 244 I CB -0.014 38.005 38.000 0.032 0.000 1.065 244 I HN 0.082 nan 8.210 nan 0.000 0.418 245 E N 0.840 121.065 120.200 0.041 0.000 2.106 245 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 245 E C 2.341 178.827 176.600 -0.192 0.000 0.984 245 E CA 1.289 57.656 56.400 -0.055 0.000 0.806 245 E CB -0.188 29.449 29.700 -0.104 0.000 0.750 245 E HN 0.478 nan 8.360 nan 0.000 0.458 246 A N 0.560 123.213 122.820 -0.279 0.000 1.933 246 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 246 A C 2.060 179.094 177.584 -0.917 0.000 1.175 246 A CA 1.015 52.607 52.037 -0.742 0.000 0.628 246 A CB -0.762 17.763 19.000 -0.791 0.000 0.814 246 A HN 0.265 nan 8.150 nan 0.000 0.444 247 F N 0.526 120.220 119.950 -0.427 0.000 2.171 247 F HA -0.114 4.413 4.527 -0.000 0.000 0.300 247 F C 2.194 177.967 175.800 -0.045 0.000 1.090 247 F CA 2.103 60.078 58.000 -0.042 0.000 1.293 247 F CB -0.051 38.988 39.000 0.066 0.000 1.013 247 F HN 0.182 nan 8.300 nan 0.000 0.486 248 K N 0.491 120.963 120.400 0.119 0.000 2.057 248 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 248 K C 2.120 178.658 176.600 -0.104 0.000 1.050 248 K CA 1.747 58.069 56.287 0.058 0.000 0.935 248 K CB -0.281 32.242 32.500 0.040 0.000 0.715 248 K HN 0.343 nan 8.250 nan 0.000 0.439 249 I N -0.126 120.276 120.570 -0.281 0.000 2.286 249 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 249 I C 1.994 177.972 176.117 -0.232 0.000 1.115 249 I CA 0.964 62.026 61.300 -0.396 0.000 1.392 249 I CB -0.309 37.248 38.000 -0.739 0.000 1.065 249 I HN 0.348 nan 8.210 nan 0.000 0.418 250 W N 1.139 122.325 121.300 -0.191 0.000 2.409 250 W HA -0.039 4.621 4.660 -0.000 0.000 0.299 250 W C 2.039 178.444 176.519 -0.190 0.000 1.203 250 W CA 0.727 57.977 57.345 -0.159 0.000 1.298 250 W CB -1.004 28.341 29.460 -0.191 0.000 1.127 250 W HN 0.243 nan 8.180 nan 0.000 0.528 251 N N -1.244 117.414 118.700 -0.069 0.000 2.184 251 N HA 0.128 4.868 4.740 -0.000 0.000 0.206 251 N C 1.631 177.140 175.510 -0.001 0.000 1.151 251 N CA 0.920 53.908 53.050 -0.102 0.000 0.878 251 N CB 0.924 39.199 38.487 -0.353 0.000 1.014 251 N HN 0.170 nan 8.380 nan 0.000 0.512 252 G N 1.232 110.038 108.800 0.009 0.000 2.257 252 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.267 252 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.267 252 G C 0.415 175.368 174.900 0.088 0.000 0.984 252 G CA 0.703 45.824 45.100 0.035 0.000 0.626 252 G HN 0.513 nan 8.290 nan 0.000 0.540 253 C N 1.528 120.924 119.300 0.160 0.000 2.536 253 C HA 0.634 5.094 4.460 -0.000 0.000 0.396 253 C C 0.566 175.708 174.990 0.254 0.000 1.279 253 C CA -0.528 58.630 59.018 0.234 0.000 2.148 253 C CB 0.351 28.307 27.740 0.360 0.000 2.584 253 C HN 0.463 nan 8.230 nan 0.000 0.579 254 E N 4.274 124.579 120.200 0.176 0.000 2.101 254 E HA 0.388 4.738 4.350 -0.000 0.000 0.260 254 E C -0.769 175.894 176.600 0.105 0.000 0.897 254 E CA -0.371 56.110 56.400 0.135 0.000 0.744 254 E CB 1.232 30.991 29.700 0.098 0.000 1.140 254 E HN 0.542 nan 8.360 nan 0.000 0.419 255 V N 3.823 123.756 119.914 0.032 0.000 2.567 255 V HA 0.249 4.369 4.120 -0.000 0.000 0.289 255 V C -1.943 174.071 176.094 -0.133 0.000 1.049 255 V CA -1.981 60.260 62.300 -0.099 0.000 0.969 255 V CB 0.792 32.427 31.823 -0.314 0.000 0.995 255 V HN 0.552 nan 8.190 nan 0.000 0.471 256 P HA 0.096 nan 4.420 nan 0.000 0.271 256 P C 0.234 177.384 177.300 -0.251 0.000 1.216 256 P CA -0.093 62.913 63.100 -0.156 0.000 0.776 256 P CB 0.371 31.954 31.700 -0.194 0.000 0.881 257 Y N 2.831 122.924 120.300 -0.344 0.000 2.151 257 Y HA -0.322 4.228 4.550 -0.000 0.000 0.284 257 Y C 2.381 177.997 175.900 -0.472 0.000 1.166 257 Y CA 2.613 60.339 58.100 -0.623 0.000 1.163 257 Y CB -0.677 37.316 38.460 -0.778 0.000 0.974 257 Y HN 0.421 nan 8.280 nan 0.000 0.511 258 S N -1.118 114.448 115.700 -0.223 0.000 2.402 258 S HA -0.237 4.233 4.470 -0.000 0.000 0.233 258 S C 2.010 176.403 174.600 -0.345 0.000 1.030 258 S CA 1.576 59.634 58.200 -0.238 0.000 1.003 258 S CB -1.380 61.742 63.200 -0.130 0.000 0.813 258 S HN 0.281 nan 8.310 nan 0.000 0.477 259 V N 2.509 122.172 119.914 -0.417 0.000 2.295 259 V HA -0.149 3.971 4.120 -0.000 0.000 0.246 259 V C 3.141 179.005 176.094 -0.383 0.000 1.049 259 V CA 1.800 63.849 62.300 -0.418 0.000 1.024 259 V CB -1.515 29.953 31.823 -0.591 0.000 0.648 259 V HN 0.695 nan 8.190 nan 0.000 0.447 260 A N -0.582 121.935 122.820 -0.505 0.000 1.873 260 A HA -0.260 4.060 4.320 -0.000 0.000 0.215 260 A C 2.296 179.565 177.584 -0.526 0.000 1.186 260 A CA 1.894 53.623 52.037 -0.514 0.000 0.616 260 A CB -0.578 17.949 19.000 -0.788 0.000 0.823 260 A HN 0.617 nan 8.150 nan 0.000 0.442 261 E N -0.252 119.529 120.200 -0.699 0.000 2.070 261 E HA -0.279 4.071 4.350 -0.000 0.000 0.197 261 E C 2.307 178.728 176.600 -0.299 0.000 1.004 261 E CA 1.430 57.505 56.400 -0.541 0.000 0.805 261 E CB -0.220 29.165 29.700 -0.524 0.000 0.744 261 E HN 0.558 nan 8.360 nan 0.000 0.451 262 R N 0.428 120.777 120.500 -0.252 0.000 2.091 262 R HA -0.149 4.191 4.340 -0.000 0.000 0.238 262 R C 2.595 178.816 176.300 -0.131 0.000 1.136 262 R CA 1.853 57.857 56.100 -0.160 0.000 0.959 262 R CB -0.362 29.856 30.300 -0.137 0.000 0.856 262 R HN 0.265 nan 8.270 nan 0.000 0.437 263 S N -0.637 114.979 115.700 -0.139 0.000 2.419 263 S HA -0.071 4.398 4.470 -0.000 0.000 0.233 263 S C 1.831 176.384 174.600 -0.077 0.000 1.016 263 S CA 1.346 59.493 58.200 -0.089 0.000 0.974 263 S CB -0.064 63.098 63.200 -0.064 0.000 0.786 263 S HN 0.187 nan 8.310 nan 0.000 0.492 264 V N 1.219 121.068 119.914 -0.108 0.000 3.354 264 V HA 0.191 4.311 4.120 -0.000 0.000 0.258 264 V C 2.393 178.429 176.094 -0.097 0.000 1.159 264 V CA 0.664 62.904 62.300 -0.100 0.000 1.125 264 V CB -0.903 30.839 31.823 -0.135 0.000 0.774 264 V HN 0.444 nan 8.190 nan 0.000 0.464 265 R N 0.713 121.153 120.500 -0.099 0.000 2.405 265 R HA -0.250 4.090 4.340 -0.000 0.000 0.255 265 R C 0.741 177.007 176.300 -0.056 0.000 1.056 265 R CA 2.376 58.430 56.100 -0.076 0.000 0.949 265 R CB -0.222 30.038 30.300 -0.067 0.000 0.909 265 R HN 0.536 nan 8.270 nan 0.000 0.466 266 D N 0.000 120.370 120.400 -0.050 0.000 6.856 266 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 266 D CA 0.000 53.978 54.000 -0.037 0.000 0.868 266 D CB 0.000 40.783 40.800 -0.029 0.000 0.688 266 D HN 0.000 nan 8.370 nan 0.000 0.683