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 1c1a_1_A DATA FIRST_RESID 52 DATA SEQUENCE PRGLGPLQIW QTDFTLEPRM APRSWLAVTV DTASSAIVVT QHGRVTSVAV DATA SEQUENCE QHHWATAIAV LGRPKAIKTD NGSCFTSKST REWLARWGIA HTTGIPGNSQ DATA SEQUENCE GQAMVERANR LLKDRIRVLA EGDGFMKRIP TSKQGELLAK AMYALNHKER DATA SEQUENCE GENTKTPIQK HWRPTVLTEG PPVKIRIETG EWEKGWNVLV WGRGYAAVKN DATA SEQUENCE RDTDKVIWVP SRKVKPDITQ K 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 52 P HA 0.000 nan 4.420 nan 0.000 0.216 52 P C 0.000 176.983 177.300 -0.529 0.000 1.155 52 P CA 0.000 62.762 63.100 -0.563 0.000 0.800 52 P CB 0.000 31.105 31.700 -0.991 0.000 0.726 53 R N 0.488 120.467 120.500 -0.868 0.000 2.930 53 R HA 0.687 5.031 4.340 0.006 0.000 0.257 53 R C -0.685 175.340 176.300 -0.458 0.000 1.107 53 R CA 0.134 55.883 56.100 -0.586 0.000 0.999 53 R CB 1.558 31.473 30.300 -0.643 0.000 1.209 53 R HN 0.432 nan 8.270 nan 0.000 0.486 54 G N 0.526 109.278 108.800 -0.080 0.000 2.441 54 G HA2 0.448 4.411 3.960 0.006 0.000 0.334 54 G HA3 0.448 4.411 3.960 0.006 0.000 0.334 54 G C -0.080 175.016 174.900 0.327 0.000 1.161 54 G CA -0.655 44.520 45.100 0.125 0.000 0.935 54 G HN 0.435 nan 8.290 nan 0.000 0.488 55 L N -0.821 120.595 121.223 0.321 0.000 2.984 55 L HA 0.721 5.065 4.340 0.006 0.000 0.246 55 L C 0.472 177.420 176.870 0.131 0.000 1.268 55 L CA -0.589 54.403 54.840 0.253 0.000 1.054 55 L CB 0.071 42.240 42.059 0.183 0.000 1.393 55 L HN 0.824 nan 8.230 nan 0.000 0.532 56 G N -1.422 107.444 108.800 0.110 0.000 2.351 56 G HA2 0.254 4.218 3.960 0.006 0.000 0.296 56 G HA3 0.254 4.218 3.960 0.006 0.000 0.296 56 G C -3.319 171.590 174.900 0.015 0.000 1.685 56 G CA -0.879 44.249 45.100 0.046 0.000 0.936 56 G HN -0.135 nan 8.290 nan 0.000 0.714 57 P HA 0.167 nan 4.420 nan 0.000 0.263 57 P C 1.057 178.285 177.300 -0.121 0.000 1.168 57 P CA 0.501 63.529 63.100 -0.119 0.000 0.759 57 P CB 0.228 31.679 31.700 -0.415 0.000 0.782 58 L N 0.540 121.754 121.223 -0.015 0.000 4.089 58 L HA -0.308 4.036 4.340 0.006 0.000 0.408 58 L C 1.254 177.999 176.870 -0.209 0.000 1.184 58 L CA 0.557 55.299 54.840 -0.164 0.000 0.947 58 L CB -1.590 40.355 42.059 -0.191 0.000 2.066 58 L HN 0.602 nan 8.230 nan 0.000 0.851 59 Q N -0.184 119.550 119.800 -0.110 0.000 2.387 59 Q HA 0.364 4.708 4.340 0.006 0.000 0.208 59 Q C 0.446 176.379 176.000 -0.112 0.000 0.935 59 Q CA 0.793 56.543 55.803 -0.089 0.000 0.891 59 Q CB 1.026 29.759 28.738 -0.008 0.000 1.007 59 Q HN 0.572 nan 8.270 nan 0.000 0.548 60 I N 0.512 121.053 120.570 -0.048 0.000 2.627 60 I HA 0.220 4.394 4.170 0.006 0.000 0.288 60 I C -1.614 174.623 176.117 0.200 0.000 1.202 60 I CA -0.683 60.607 61.300 -0.016 0.000 1.050 60 I CB 1.800 39.783 38.000 -0.028 0.000 1.264 60 I HN 0.036 nan 8.210 nan 0.000 0.429 61 W N 4.247 125.501 121.300 -0.076 0.000 2.578 61 W HA 0.561 5.224 4.660 0.005 0.000 0.346 61 W C -0.325 176.173 176.519 -0.035 0.000 1.075 61 W CA -0.892 56.420 57.345 -0.055 0.000 1.233 61 W CB 1.237 30.650 29.460 -0.079 0.000 1.358 61 W HN 0.320 nan 8.180 nan 0.000 0.574 62 Q N 1.553 121.467 119.800 0.190 0.000 2.401 62 Q HA 0.350 4.694 4.340 0.006 0.000 0.260 62 Q C -0.427 175.638 176.000 0.109 0.000 1.034 62 Q CA -0.163 55.705 55.803 0.108 0.000 0.737 62 Q CB 1.789 30.558 28.738 0.052 0.000 1.227 62 Q HN 0.203 nan 8.270 nan 0.000 0.488 63 T N 1.570 116.224 114.554 0.165 0.000 2.934 63 T HA 0.513 4.867 4.350 0.006 0.000 0.283 63 T C -0.731 173.990 174.700 0.034 0.000 1.005 63 T CA -0.386 61.818 62.100 0.173 0.000 1.041 63 T CB 1.059 70.216 68.868 0.483 0.000 1.042 63 T HN 0.618 nan 8.240 nan 0.000 0.505 64 D N 0.086 120.493 120.400 0.012 0.000 2.785 64 D HA 0.222 4.866 4.640 0.006 0.000 0.239 64 D C -1.649 174.685 176.300 0.057 0.000 1.142 64 D CA -0.534 53.553 54.000 0.145 0.000 0.734 64 D CB 0.390 41.267 40.800 0.128 0.000 1.820 64 D HN 0.318 nan 8.370 nan 0.000 0.461 65 F N 1.300 121.351 119.950 0.168 0.000 2.371 65 F HA 0.671 5.202 4.527 0.007 0.000 0.329 65 F C 1.080 177.017 175.800 0.229 0.000 1.107 65 F CA 0.301 58.412 58.000 0.185 0.000 1.137 65 F CB 2.075 41.219 39.000 0.239 0.000 1.214 65 F HN 0.178 nan 8.300 nan 0.000 0.536 66 T N 2.482 117.236 114.554 0.332 0.000 2.864 66 T HA 0.464 4.818 4.350 0.006 0.000 0.299 66 T C -1.816 172.738 174.700 -0.243 0.000 1.166 66 T CA -0.635 61.516 62.100 0.084 0.000 1.007 66 T CB 1.943 70.819 68.868 0.013 0.000 1.219 66 T HN 0.273 nan 8.240 nan 0.000 0.506 67 L N 2.553 123.538 121.223 -0.395 0.000 2.298 67 L HA 0.580 4.924 4.340 0.006 0.000 0.284 67 L C -0.614 176.049 176.870 -0.345 0.000 1.013 67 L CA -0.284 54.166 54.840 -0.650 0.000 0.824 67 L CB 0.928 42.549 42.059 -0.729 0.000 1.221 67 L HN 0.490 nan 8.230 nan 0.000 0.418 68 E N 6.639 126.654 120.200 -0.308 0.000 2.183 68 E HA 0.345 4.699 4.350 0.006 0.000 0.250 68 E C -2.140 174.357 176.600 -0.172 0.000 0.901 68 E CA -2.089 54.203 56.400 -0.180 0.000 0.741 68 E CB 1.852 31.478 29.700 -0.123 0.000 1.182 68 E HN 0.390 nan 8.360 nan 0.000 0.425 69 P HA -0.143 nan 4.420 nan 0.000 0.215 69 P C 0.951 178.200 177.300 -0.085 0.000 1.157 69 P CA 1.266 64.297 63.100 -0.115 0.000 0.874 69 P CB 0.256 31.905 31.700 -0.085 0.000 0.790 70 R N -1.584 118.877 120.500 -0.066 0.000 2.261 70 R HA -0.087 4.257 4.340 0.006 0.000 0.236 70 R C 1.701 177.964 176.300 -0.063 0.000 1.141 70 R CA 1.102 57.174 56.100 -0.047 0.000 1.001 70 R CB -0.681 29.607 30.300 -0.020 0.000 0.866 70 R HN 0.251 nan 8.270 nan 0.000 0.468 71 M N -0.027 119.528 119.600 -0.075 0.000 2.419 71 M HA 0.243 4.727 4.480 0.006 0.000 0.252 71 M C -0.013 176.242 176.300 -0.074 0.000 1.143 71 M CA -0.172 55.084 55.300 -0.073 0.000 0.985 71 M CB 0.793 33.352 32.600 -0.067 0.000 1.489 71 M HN 0.020 nan 8.290 nan 0.000 0.484 72 A N 1.018 123.792 122.820 -0.076 0.000 2.346 72 A HA 0.386 4.709 4.320 0.006 0.000 0.252 72 A C -1.555 175.997 177.584 -0.052 0.000 1.089 72 A CA -1.062 50.940 52.037 -0.059 0.000 0.797 72 A CB -0.454 18.511 19.000 -0.058 0.000 1.047 72 A HN 0.343 nan 8.150 nan 0.000 0.494 73 P HA -0.203 nan 4.420 nan 0.000 0.210 73 P C 0.165 177.469 177.300 0.007 0.000 1.185 73 P CA 1.103 64.197 63.100 -0.010 0.000 0.924 73 P CB -0.117 31.580 31.700 -0.005 0.000 0.786 74 R N 1.220 121.726 120.500 0.009 0.000 3.416 74 R HA 0.057 4.401 4.340 0.006 0.000 0.188 74 R C 1.378 177.684 176.300 0.009 0.000 1.727 74 R CA 0.350 56.473 56.100 0.037 0.000 1.165 74 R CB -0.908 29.395 30.300 0.006 0.000 1.277 74 R HN 0.373 nan 8.270 nan 0.000 0.679 75 S N -0.804 114.885 115.700 -0.019 0.000 2.575 75 S HA 0.020 4.494 4.470 0.006 0.000 0.215 75 S C 0.101 174.531 174.600 -0.283 0.000 0.966 75 S CA -0.664 57.447 58.200 -0.150 0.000 0.911 75 S CB 0.199 63.275 63.200 -0.207 0.000 0.780 75 S HN 0.436 nan 8.310 nan 0.000 0.514 76 W N 2.227 123.568 121.300 0.068 0.000 2.358 76 W HA 0.550 5.213 4.660 0.006 0.000 0.307 76 W C -0.465 176.176 176.519 0.202 0.000 1.203 76 W CA -0.749 56.678 57.345 0.137 0.000 1.279 76 W CB 0.594 30.132 29.460 0.130 0.000 1.264 76 W HN 0.112 nan 8.180 nan 0.000 0.474 77 L N 4.632 126.003 121.223 0.247 0.000 2.296 77 L HA 0.658 5.002 4.340 0.006 0.000 0.286 77 L C 0.360 177.252 176.870 0.036 0.000 1.023 77 L CA -1.093 53.832 54.840 0.143 0.000 0.812 77 L CB 1.054 43.117 42.059 0.006 0.000 1.223 77 L HN 0.407 nan 8.230 nan 0.000 0.421 78 A N 4.241 126.926 122.820 -0.224 0.000 2.260 78 A HA 0.721 5.045 4.320 0.006 0.000 0.308 78 A C -0.442 176.743 177.584 -0.666 0.000 1.254 78 A CA -0.437 50.995 52.037 -1.008 0.000 0.874 78 A CB 0.864 18.915 19.000 -1.581 0.000 1.153 78 A HN 0.444 nan 8.150 nan 0.000 0.527 79 V N 2.232 121.862 119.914 -0.474 0.000 2.487 79 V HA 0.605 4.729 4.120 0.006 0.000 0.298 79 V C 0.048 176.140 176.094 -0.003 0.000 1.028 79 V CA -0.422 61.807 62.300 -0.119 0.000 0.860 79 V CB 1.665 33.448 31.823 -0.067 0.000 0.991 79 V HN 0.846 nan 8.190 nan 0.000 0.427 80 T N 4.231 118.864 114.554 0.132 0.000 2.812 80 T HA 0.670 5.023 4.350 0.006 0.000 0.282 80 T C -0.395 174.169 174.700 -0.227 0.000 0.990 80 T CA -0.443 61.681 62.100 0.041 0.000 0.960 80 T CB 1.617 70.548 68.868 0.104 0.000 0.948 80 T HN 0.788 nan 8.240 nan 0.000 0.438 81 V N 0.564 120.341 119.914 -0.229 0.000 2.769 81 V HA 0.667 4.791 4.120 0.006 0.000 0.312 81 V C -0.563 175.331 176.094 -0.332 0.000 1.061 81 V CA -1.051 61.089 62.300 -0.266 0.000 0.931 81 V CB 2.147 33.903 31.823 -0.112 0.000 1.010 81 V HN 0.736 nan 8.190 nan 0.000 0.433 82 D N 3.193 123.407 120.400 -0.310 0.000 2.411 82 D HA 0.176 4.820 4.640 0.006 0.000 0.225 82 D C 1.566 177.915 176.300 0.082 0.000 1.156 82 D CA 0.504 54.483 54.000 -0.035 0.000 0.874 82 D CB 1.840 42.697 40.800 0.096 0.000 1.034 82 D HN 0.954 nan 8.370 nan 0.000 0.502 83 T N 1.343 115.973 114.554 0.127 0.000 2.848 83 T HA -0.204 4.150 4.350 0.006 0.000 0.269 83 T C 1.555 176.309 174.700 0.090 0.000 1.081 83 T CA 1.292 63.436 62.100 0.074 0.000 1.125 83 T CB 0.059 68.948 68.868 0.035 0.000 0.848 83 T HN 0.320 nan 8.240 nan 0.000 0.503 84 A N 1.068 123.963 122.820 0.125 0.000 1.862 84 A HA 0.263 4.587 4.320 0.006 0.000 0.211 84 A C 2.646 180.296 177.584 0.109 0.000 1.220 84 A CA 1.263 53.376 52.037 0.126 0.000 0.616 84 A CB -1.075 17.994 19.000 0.116 0.000 0.878 84 A HN 0.496 nan 8.150 nan 0.000 0.453 85 S N -1.269 114.505 115.700 0.123 0.000 2.387 85 S HA -0.061 4.413 4.470 0.006 0.000 0.226 85 S C 1.091 175.722 174.600 0.051 0.000 1.026 85 S CA 1.674 59.942 58.200 0.114 0.000 0.972 85 S CB -0.217 63.153 63.200 0.284 0.000 0.814 85 S HN 1.200 nan 8.310 nan 0.000 0.477 86 S N -0.934 114.781 115.700 0.025 0.000 3.391 86 S HA -0.125 4.349 4.470 0.006 0.000 0.283 86 S C 0.008 174.567 174.600 -0.069 0.000 1.272 86 S CA 0.469 58.660 58.200 -0.015 0.000 0.912 86 S CB -2.180 61.022 63.200 0.004 0.000 1.109 86 S HN 1.122 nan 8.310 nan 0.000 0.648 87 A N 0.394 123.139 122.820 -0.125 0.000 2.340 87 A HA 0.686 5.010 4.320 0.006 0.000 0.268 87 A C -0.027 177.411 177.584 -0.244 0.000 1.100 87 A CA -0.110 51.798 52.037 -0.215 0.000 0.803 87 A CB 0.242 19.003 19.000 -0.399 0.000 1.043 87 A HN 0.550 nan 8.150 nan 0.000 0.488 88 I N 0.473 120.926 120.570 -0.195 0.000 2.740 88 I HA 0.634 4.807 4.170 0.006 0.000 0.303 88 I C -0.447 175.574 176.117 -0.160 0.000 1.044 88 I CA -0.824 60.371 61.300 -0.176 0.000 1.064 88 I CB 2.011 39.953 38.000 -0.097 0.000 1.249 88 I HN 0.243 nan 8.210 nan 0.000 0.433 89 V N 4.393 124.216 119.914 -0.151 0.000 2.655 89 V HA 0.603 4.727 4.120 0.006 0.000 0.301 89 V C -1.155 174.956 176.094 0.029 0.000 1.082 89 V CA -0.611 61.625 62.300 -0.106 0.000 0.899 89 V CB 2.297 33.987 31.823 -0.222 0.000 1.014 89 V HN 0.592 nan 8.190 nan 0.000 0.429 90 V N 5.414 125.365 119.914 0.061 0.000 2.823 90 V HA 0.982 5.106 4.120 0.006 0.000 0.312 90 V C -0.359 175.808 176.094 0.121 0.000 1.072 90 V CA 0.176 62.549 62.300 0.122 0.000 0.937 90 V CB 2.650 34.494 31.823 0.034 0.000 1.013 90 V HN 1.074 nan 8.190 nan 0.000 0.430 91 T N 2.681 117.334 114.554 0.166 0.000 2.912 91 T HA 0.559 4.912 4.350 0.006 0.000 0.299 91 T C -0.734 173.940 174.700 -0.043 0.000 1.052 91 T CA -0.701 61.452 62.100 0.089 0.000 0.996 91 T CB 1.718 70.719 68.868 0.222 0.000 1.070 91 T HN 0.795 nan 8.240 nan 0.000 0.465 92 Q N 1.958 121.645 119.800 -0.188 0.000 2.327 92 Q HA 0.339 4.683 4.340 0.006 0.000 0.254 92 Q C -0.374 175.308 176.000 -0.530 0.000 0.952 92 Q CA -0.319 55.365 55.803 -0.199 0.000 0.884 92 Q CB 0.543 29.209 28.738 -0.119 0.000 1.224 92 Q HN 0.631 nan 8.270 nan 0.000 0.422 93 H N -0.211 118.945 119.070 0.143 0.000 2.996 93 H HA 0.144 4.704 4.556 0.006 0.000 0.368 93 H C 0.486 175.926 175.328 0.187 0.000 1.185 93 H CA -0.254 55.893 56.048 0.166 0.000 1.160 93 H CB 2.016 31.923 29.762 0.241 0.000 1.820 93 H HN 0.883 nan 8.280 nan 0.000 0.547 94 G N 1.262 110.196 108.800 0.222 0.000 2.408 94 G HA2 -0.042 3.922 3.960 0.006 0.000 0.215 94 G HA3 -0.042 3.922 3.960 0.006 0.000 0.215 94 G C 0.347 175.364 174.900 0.196 0.000 1.156 94 G CA 0.175 45.376 45.100 0.169 0.000 0.793 94 G HN 0.574 nan 8.290 nan 0.000 0.535 95 R N -0.786 119.754 120.500 0.067 0.000 2.566 95 R HA 0.421 4.765 4.340 0.006 0.000 0.271 95 R C -0.939 175.106 176.300 -0.425 0.000 1.071 95 R CA -0.840 55.132 56.100 -0.214 0.000 0.915 95 R CB 1.184 31.359 30.300 -0.208 0.000 1.228 95 R HN 0.097 nan 8.270 nan 0.000 0.449 96 V N 0.457 119.837 119.914 -0.891 0.000 2.441 96 V HA 0.255 4.379 4.120 0.006 0.000 0.279 96 V C 0.193 175.759 176.094 -0.880 0.000 0.990 96 V CA 0.543 62.122 62.300 -1.201 0.000 1.116 96 V CB -0.104 30.739 31.823 -1.634 0.000 0.977 96 V HN 0.900 nan 8.190 nan 0.000 0.470 97 T N 2.369 116.499 114.554 -0.707 0.000 2.838 97 T HA 0.446 4.800 4.350 0.006 0.000 0.292 97 T C 1.074 175.502 174.700 -0.454 0.000 1.113 97 T CA 0.250 62.050 62.100 -0.499 0.000 1.008 97 T CB 2.044 70.709 68.868 -0.339 0.000 1.259 97 T HN 0.571 nan 8.240 nan 0.000 0.520 98 S N 0.338 115.835 115.700 -0.338 0.000 2.383 98 S HA -0.059 4.415 4.470 0.006 0.000 0.227 98 S C 2.077 176.521 174.600 -0.260 0.000 1.026 98 S CA 1.410 59.445 58.200 -0.275 0.000 0.981 98 S CB -0.424 62.675 63.200 -0.169 0.000 0.818 98 S HN 0.587 nan 8.310 nan 0.000 0.472 99 V N 1.973 121.743 119.914 -0.239 0.000 2.759 99 V HA -0.077 4.047 4.120 0.006 0.000 0.256 99 V C 2.495 178.406 176.094 -0.305 0.000 1.080 99 V CA 1.258 63.415 62.300 -0.238 0.000 1.101 99 V CB -1.401 30.285 31.823 -0.228 0.000 0.698 99 V HN 0.509 nan 8.190 nan 0.000 0.477 100 A N 0.542 123.159 122.820 -0.338 0.000 1.841 100 A HA -0.110 4.214 4.320 0.006 0.000 0.214 100 A C 2.395 179.758 177.584 -0.368 0.000 1.195 100 A CA 1.914 53.684 52.037 -0.444 0.000 0.611 100 A CB -0.805 17.837 19.000 -0.597 0.000 0.835 100 A HN 0.276 nan 8.150 nan 0.000 0.443 101 V N 0.377 120.088 119.914 -0.338 0.000 2.231 101 V HA -0.406 3.718 4.120 0.006 0.000 0.250 101 V C 2.629 178.371 176.094 -0.586 0.000 1.058 101 V CA 2.530 64.508 62.300 -0.538 0.000 1.022 101 V CB -1.222 30.229 31.823 -0.620 0.000 0.640 101 V HN 0.678 nan 8.190 nan 0.000 0.445 102 Q N -1.470 118.019 119.800 -0.518 0.000 2.364 102 Q HA -0.221 4.123 4.340 0.006 0.000 0.209 102 Q C 2.149 177.961 176.000 -0.313 0.000 0.977 102 Q CA 1.516 56.888 55.803 -0.718 0.000 0.885 102 Q CB -0.186 28.060 28.738 -0.820 0.000 0.941 102 Q HN 0.723 nan 8.270 nan 0.000 0.464 103 H N -1.122 117.819 119.070 -0.214 0.000 2.355 103 H HA -0.066 4.494 4.556 0.007 0.000 0.303 103 H C 1.787 177.139 175.328 0.040 0.000 1.061 103 H CA 1.598 57.638 56.048 -0.013 0.000 1.368 103 H CB -0.079 29.749 29.762 0.110 0.000 1.412 103 H HN 0.313 nan 8.280 nan 0.000 0.523 104 H N -0.322 118.768 119.070 0.034 0.000 2.251 104 H HA -0.215 4.345 4.556 0.007 0.000 0.294 104 H C 1.733 177.085 175.328 0.040 0.000 1.078 104 H CA 2.444 58.480 56.048 -0.021 0.000 1.246 104 H CB -0.488 29.109 29.762 -0.274 0.000 1.358 104 H HN 0.294 nan 8.280 nan 0.000 0.488 105 W N 0.797 122.036 121.300 -0.102 0.000 2.318 105 W HA -0.186 4.478 4.660 0.006 0.000 0.313 105 W C 2.954 179.438 176.519 -0.059 0.000 1.221 105 W CA 1.704 58.980 57.345 -0.114 0.000 1.266 105 W CB -1.468 27.950 29.460 -0.070 0.000 1.150 105 W HN 0.477 nan 8.180 nan 0.000 0.496 106 A N 0.220 123.157 122.820 0.195 0.000 1.903 106 A HA -0.292 4.032 4.320 0.006 0.000 0.219 106 A C 2.030 179.700 177.584 0.144 0.000 1.191 106 A CA 3.290 55.472 52.037 0.241 0.000 0.638 106 A CB -1.313 17.855 19.000 0.280 0.000 0.823 106 A HN 0.300 nan 8.150 nan 0.000 0.451 107 T N 0.222 114.817 114.554 0.069 0.000 2.674 107 T HA -0.032 4.322 4.350 0.006 0.000 0.265 107 T C 2.250 176.966 174.700 0.028 0.000 1.039 107 T CA 1.885 64.005 62.100 0.034 0.000 1.150 107 T CB -0.638 68.223 68.868 -0.012 0.000 0.864 107 T HN 0.678 nan 8.240 nan 0.000 0.427 108 A N 1.006 123.796 122.820 -0.050 0.000 1.986 108 A HA -0.076 4.248 4.320 0.006 0.000 0.220 108 A C 2.267 179.956 177.584 0.175 0.000 1.171 108 A CA 1.335 53.332 52.037 -0.067 0.000 0.640 108 A CB -0.906 17.942 19.000 -0.254 0.000 0.811 108 A HN 0.586 nan 8.150 nan 0.000 0.451 109 I N -0.508 120.203 120.570 0.235 0.000 2.315 109 I HA -0.220 3.953 4.170 0.006 0.000 0.248 109 I C 2.872 179.129 176.117 0.233 0.000 1.117 109 I CA 0.945 62.388 61.300 0.238 0.000 1.404 109 I CB -0.335 37.657 38.000 -0.013 0.000 1.071 109 I HN 0.330 nan 8.210 nan 0.000 0.419 110 A N 0.096 123.033 122.820 0.195 0.000 1.969 110 A HA -0.143 4.181 4.320 0.006 0.000 0.218 110 A C 2.446 180.158 177.584 0.215 0.000 1.169 110 A CA 1.879 54.034 52.037 0.197 0.000 0.635 110 A CB -0.674 18.418 19.000 0.153 0.000 0.810 110 A HN 0.334 nan 8.150 nan 0.000 0.445 111 V N -1.308 118.723 119.914 0.194 0.000 2.825 111 V HA 0.075 4.199 4.120 0.006 0.000 0.246 111 V C 1.494 177.770 176.094 0.303 0.000 1.068 111 V CA 1.216 63.646 62.300 0.216 0.000 1.088 111 V CB 0.029 31.922 31.823 0.117 0.000 0.733 111 V HN 0.355 nan 8.190 nan 0.000 0.468 112 L N 0.609 121.980 121.223 0.246 0.000 2.642 112 L HA 0.626 4.970 4.340 0.006 0.000 0.233 112 L C 1.079 178.170 176.870 0.369 0.000 1.077 112 L CA 1.250 56.216 54.840 0.210 0.000 0.879 112 L CB -0.927 41.164 42.059 0.053 0.000 1.151 112 L HN 0.559 nan 8.230 nan 0.000 0.495 113 G N 0.892 109.918 108.800 0.376 0.000 2.479 113 G HA2 -0.146 3.818 3.960 0.006 0.000 0.686 113 G HA3 -0.146 3.818 3.960 0.006 0.000 0.686 113 G C -0.611 174.364 174.900 0.125 0.000 1.295 113 G CA -0.836 44.428 45.100 0.274 0.000 0.922 113 G HN 0.124 nan 8.290 nan 0.000 0.582 114 R N 1.383 121.906 120.500 0.039 0.000 2.316 114 R HA 0.463 4.807 4.340 0.006 0.000 0.314 114 R C -1.878 174.221 176.300 -0.335 0.000 1.069 114 R CA -1.108 54.921 56.100 -0.118 0.000 0.959 114 R CB 0.655 30.996 30.300 0.069 0.000 0.987 114 R HN 0.448 nan 8.270 nan 0.000 0.446 115 P HA 0.183 nan 4.420 nan 0.000 0.288 115 P C -0.749 176.223 177.300 -0.547 0.000 1.267 115 P CA -0.488 62.061 63.100 -0.919 0.000 0.815 115 P CB 1.609 32.111 31.700 -1.998 0.000 0.989 116 K N 1.248 121.416 120.400 -0.386 0.000 2.148 116 K HA 0.153 4.477 4.320 0.006 0.000 0.204 116 K C 0.808 177.268 176.600 -0.233 0.000 1.050 116 K CA 1.087 57.230 56.287 -0.240 0.000 0.942 116 K CB 0.033 32.436 32.500 -0.161 0.000 0.724 116 K HN 0.624 nan 8.250 nan 0.000 0.446 117 A N 0.552 123.199 122.820 -0.289 0.000 2.594 117 A HA 0.581 4.905 4.320 0.006 0.000 0.296 117 A C -1.713 175.743 177.584 -0.213 0.000 1.061 117 A CA -0.825 51.084 52.037 -0.214 0.000 0.689 117 A CB 1.093 20.021 19.000 -0.119 0.000 1.280 117 A HN 0.024 nan 8.150 nan 0.000 0.406 118 I N 1.411 121.883 120.570 -0.163 0.000 2.509 118 I HA 0.513 4.687 4.170 0.006 0.000 0.293 118 I C -0.107 176.056 176.117 0.076 0.000 1.020 118 I CA -0.355 60.899 61.300 -0.077 0.000 1.088 118 I CB 2.199 40.000 38.000 -0.330 0.000 1.267 118 I HN 0.521 nan 8.210 nan 0.000 0.430 119 K N 5.234 125.687 120.400 0.087 0.000 2.483 119 K HA 0.581 4.904 4.320 0.006 0.000 0.256 119 K C -0.919 175.710 176.600 0.049 0.000 0.961 119 K CA -0.204 56.123 56.287 0.067 0.000 0.873 119 K CB 1.270 33.770 32.500 -0.001 0.000 1.107 119 K HN 0.855 nan 8.250 nan 0.000 0.432 120 T N -0.150 114.438 114.554 0.056 0.000 2.910 120 T HA 0.414 4.768 4.350 0.006 0.000 0.287 120 T C 0.204 174.895 174.700 -0.016 0.000 1.050 120 T CA -0.783 61.249 62.100 -0.114 0.000 1.011 120 T CB 1.265 69.690 68.868 -0.738 0.000 1.195 120 T HN 0.540 nan 8.240 nan 0.000 0.540 121 D N 0.590 121.024 120.400 0.056 0.000 2.356 121 D HA 0.052 4.696 4.640 0.006 0.000 0.258 121 D C 0.471 176.914 176.300 0.239 0.000 1.279 121 D CA -0.454 53.634 54.000 0.148 0.000 1.016 121 D CB 0.235 41.145 40.800 0.183 0.000 1.107 121 D HN 0.730 nan 8.370 nan 0.000 0.544 122 N N -1.693 117.116 118.700 0.181 0.000 2.421 122 N HA 0.115 4.859 4.740 0.006 0.000 0.201 122 N C 0.860 176.475 175.510 0.176 0.000 1.198 122 N CA -0.317 52.832 53.050 0.165 0.000 0.838 122 N CB -0.063 38.475 38.487 0.086 0.000 1.011 122 N HN 0.496 nan 8.380 nan 0.000 0.463 123 G N -0.478 108.471 108.800 0.248 0.000 2.562 123 G HA2 0.032 3.996 3.960 0.006 0.000 0.233 123 G HA3 0.032 3.996 3.960 0.006 0.000 0.233 123 G C 0.741 175.631 174.900 -0.017 0.000 1.266 123 G CA -0.343 44.798 45.100 0.070 0.000 0.852 123 G HN 0.245 nan 8.290 nan 0.000 0.581 124 S N 0.498 116.121 115.700 -0.130 0.000 2.383 124 S HA -0.255 4.219 4.470 0.006 0.000 0.229 124 S C 2.577 177.056 174.600 -0.201 0.000 1.030 124 S CA 1.634 59.755 58.200 -0.132 0.000 1.002 124 S CB -0.582 62.522 63.200 -0.160 0.000 0.829 124 S HN 0.942 nan 8.310 nan 0.000 0.467 125 C N 0.355 119.401 119.300 -0.424 0.000 2.419 125 C HA 0.053 4.517 4.460 0.006 0.000 0.283 125 C C 1.926 176.646 174.990 -0.450 0.000 1.373 125 C CA -0.041 58.633 59.018 -0.572 0.000 1.781 125 C CB -1.888 25.285 27.740 -0.945 0.000 1.886 125 C HN 0.423 nan 8.230 nan 0.000 0.520 126 F N 1.940 121.909 119.950 0.031 0.000 2.500 126 F HA 0.130 4.661 4.527 0.006 0.000 0.285 126 F C 2.761 178.703 175.800 0.236 0.000 1.088 126 F CA 1.223 59.322 58.000 0.165 0.000 1.432 126 F CB -1.276 37.910 39.000 0.311 0.000 1.131 126 F HN 0.264 nan 8.300 nan 0.000 0.582 127 T N -2.440 112.306 114.554 0.320 0.000 3.023 127 T HA -0.005 4.349 4.350 0.006 0.000 0.266 127 T C 1.411 176.203 174.700 0.153 0.000 1.093 127 T CA 0.615 62.854 62.100 0.232 0.000 1.129 127 T CB -0.570 68.385 68.868 0.146 0.000 0.899 127 T HN 0.061 nan 8.240 nan 0.000 0.491 128 S N 0.844 116.602 115.700 0.096 0.000 2.555 128 S HA 0.013 4.487 4.470 0.006 0.000 0.264 128 S C 1.501 176.158 174.600 0.096 0.000 1.378 128 S CA -0.332 57.901 58.200 0.056 0.000 0.996 128 S CB 0.374 63.573 63.200 -0.002 0.000 0.869 128 S HN 0.452 nan 8.310 nan 0.000 0.546 129 K N 1.537 121.981 120.400 0.073 0.000 1.991 129 K HA -0.005 4.319 4.320 0.006 0.000 0.207 129 K C 2.560 179.235 176.600 0.124 0.000 1.045 129 K CA 1.304 57.645 56.287 0.091 0.000 0.937 129 K CB -1.404 31.134 32.500 0.064 0.000 0.720 129 K HN 0.516 nan 8.250 nan 0.000 0.438 130 S N 0.888 116.654 115.700 0.110 0.000 2.359 130 S HA -0.167 4.307 4.470 0.006 0.000 0.222 130 S C 2.006 176.748 174.600 0.236 0.000 1.038 130 S CA 2.217 60.508 58.200 0.152 0.000 1.051 130 S CB -0.510 62.750 63.200 0.100 0.000 0.944 130 S HN 0.399 nan 8.310 nan 0.000 0.433 131 T N 1.290 115.962 114.554 0.196 0.000 2.685 131 T HA -0.191 4.163 4.350 0.006 0.000 0.268 131 T C 1.902 176.838 174.700 0.392 0.000 1.034 131 T CA 1.906 64.178 62.100 0.287 0.000 1.149 131 T CB -0.331 68.669 68.868 0.221 0.000 0.860 131 T HN 0.329 nan 8.240 nan 0.000 0.449 132 R N 0.999 121.677 120.500 0.296 0.000 2.066 132 R HA -0.032 4.311 4.340 0.006 0.000 0.232 132 R C 2.398 178.849 176.300 0.252 0.000 1.131 132 R CA 1.523 57.785 56.100 0.270 0.000 0.955 132 R CB -0.197 30.228 30.300 0.209 0.000 0.851 132 R HN 0.497 nan 8.270 nan 0.000 0.432 133 E N -1.297 119.045 120.200 0.237 0.000 2.153 133 E HA -0.234 4.120 4.350 0.006 0.000 0.194 133 E C 1.576 178.332 176.600 0.261 0.000 0.988 133 E CA 1.138 57.659 56.400 0.201 0.000 0.811 133 E CB -0.246 29.557 29.700 0.171 0.000 0.746 133 E HN 0.421 nan 8.360 nan 0.000 0.466 134 W N 1.673 123.085 121.300 0.187 0.000 2.352 134 W HA -0.175 4.489 4.660 0.006 0.000 0.322 134 W C 1.949 178.654 176.519 0.310 0.000 1.208 134 W CA 1.464 58.970 57.345 0.269 0.000 1.286 134 W CB -0.463 29.172 29.460 0.293 0.000 1.167 134 W HN -0.077 nan 8.180 nan 0.000 0.469 135 L N 0.632 122.167 121.223 0.521 0.000 2.089 135 L HA -0.291 4.053 4.340 0.006 0.000 0.213 135 L C 2.537 179.462 176.870 0.091 0.000 1.079 135 L CA 1.660 56.642 54.840 0.237 0.000 0.758 135 L CB -1.488 40.683 42.059 0.186 0.000 0.891 135 L HN 0.178 nan 8.230 nan 0.000 0.433 136 A N -0.577 122.307 122.820 0.107 0.000 2.066 136 A HA -0.106 4.218 4.320 0.006 0.000 0.218 136 A C 2.347 179.922 177.584 -0.015 0.000 1.157 136 A CA 0.868 52.934 52.037 0.048 0.000 0.670 136 A CB -0.358 18.681 19.000 0.067 0.000 0.804 136 A HN 0.306 nan 8.150 nan 0.000 0.453 137 R N -2.552 117.916 120.500 -0.053 0.000 2.299 137 R HA -0.043 4.301 4.340 0.006 0.000 0.197 137 R C 0.901 177.000 176.300 -0.335 0.000 0.971 137 R CA 0.546 56.539 56.100 -0.177 0.000 1.030 137 R CB -0.079 30.105 30.300 -0.194 0.000 0.932 137 R HN 0.749 nan 8.270 nan 0.000 0.477 138 W N -0.889 120.186 121.300 -0.374 0.000 3.058 138 W HA 0.242 4.906 4.660 0.006 0.000 0.306 138 W C 1.061 177.428 176.519 -0.252 0.000 1.188 138 W CA 0.611 57.723 57.345 -0.389 0.000 1.651 138 W CB 0.900 29.993 29.460 -0.611 0.000 1.051 138 W HN 0.165 nan 8.180 nan 0.000 0.592 139 G N 1.447 110.252 108.800 0.007 0.000 2.147 139 G HA2 -0.304 3.660 3.960 0.006 0.000 0.244 139 G HA3 -0.304 3.660 3.960 0.006 0.000 0.244 139 G C -0.139 174.743 174.900 -0.030 0.000 1.005 139 G CA -0.154 44.935 45.100 -0.018 0.000 0.713 139 G HN 0.183 nan 8.290 nan 0.000 0.515 140 I N 1.248 121.797 120.570 -0.035 0.000 2.312 140 I HA 0.564 4.737 4.170 0.006 0.000 0.290 140 I C 0.966 177.038 176.117 -0.076 0.000 1.008 140 I CA -0.573 60.658 61.300 -0.114 0.000 1.226 140 I CB 1.539 39.406 38.000 -0.220 0.000 1.371 140 I HN 0.284 nan 8.210 nan 0.000 0.468 141 A N 6.579 129.355 122.820 -0.072 0.000 2.462 141 A HA 0.196 4.520 4.320 0.006 0.000 0.243 141 A C -0.395 177.206 177.584 0.029 0.000 1.076 141 A CA 0.135 52.162 52.037 -0.017 0.000 0.773 141 A CB 0.102 19.082 19.000 -0.033 0.000 1.010 141 A HN 0.868 nan 8.150 nan 0.000 0.493 142 H N 0.396 119.439 119.070 -0.046 0.000 2.621 142 H HA 0.645 5.205 4.556 0.006 0.000 0.360 142 H C -1.205 174.113 175.328 -0.016 0.000 1.163 142 H CA -0.519 55.508 56.048 -0.034 0.000 1.194 142 H CB 1.687 31.471 29.762 0.036 0.000 1.649 142 H HN 0.567 nan 8.280 nan 0.000 0.532 143 T N 2.926 117.304 114.554 -0.293 0.000 3.335 143 T HA 0.114 4.468 4.350 0.006 0.000 0.321 143 T C -0.529 173.947 174.700 -0.372 0.000 0.960 143 T CA -0.853 61.069 62.100 -0.296 0.000 1.034 143 T CB 1.027 69.825 68.868 -0.117 0.000 1.040 143 T HN 0.715 nan 8.240 nan 0.000 0.454 144 T N 1.020 115.351 114.554 -0.373 0.000 2.904 144 T HA 0.818 5.172 4.350 0.006 0.000 0.290 144 T C 0.646 175.297 174.700 -0.080 0.000 1.018 144 T CA -0.470 61.510 62.100 -0.200 0.000 1.075 144 T CB 1.738 70.529 68.868 -0.128 0.000 0.986 144 T HN 0.765 nan 8.240 nan 0.000 0.523 145 G N 0.674 109.462 108.800 -0.021 0.000 2.815 145 G HA2 0.565 4.529 3.960 0.006 0.000 0.305 145 G HA3 0.565 4.529 3.960 0.006 0.000 0.305 145 G C -1.453 173.464 174.900 0.029 0.000 1.277 145 G CA -0.966 44.133 45.100 -0.001 0.000 0.795 145 G HN 0.696 nan 8.290 nan 0.000 0.528 146 I N 2.286 122.873 120.570 0.029 0.000 2.353 146 I HA 0.297 4.471 4.170 0.006 0.000 0.293 146 I C -1.004 175.144 176.117 0.053 0.000 0.992 146 I CA -2.674 58.649 61.300 0.039 0.000 1.268 146 I CB 1.437 39.455 38.000 0.029 0.000 1.387 146 I HN 0.290 nan 8.210 nan 0.000 0.478 147 P HA -0.153 nan 4.420 nan 0.000 0.218 147 P C 1.078 178.417 177.300 0.065 0.000 1.146 147 P CA 1.047 64.195 63.100 0.079 0.000 0.820 147 P CB 0.190 31.938 31.700 0.079 0.000 0.778 148 G N -0.003 108.828 108.800 0.051 0.000 3.302 148 G HA2 -0.110 3.854 3.960 0.006 0.000 0.220 148 G HA3 -0.110 3.854 3.960 0.006 0.000 0.220 148 G C 0.501 175.427 174.900 0.043 0.000 1.297 148 G CA 0.039 45.165 45.100 0.044 0.000 1.213 148 G HN 0.373 nan 8.290 nan 0.000 0.508 149 N N -1.252 117.478 118.700 0.049 0.000 2.900 149 N HA -0.243 4.501 4.740 0.006 0.000 0.240 149 N C 0.661 176.198 175.510 0.045 0.000 0.953 149 N CA 0.481 53.559 53.050 0.048 0.000 0.950 149 N CB -1.153 37.361 38.487 0.044 0.000 1.102 149 N HN 0.387 nan 8.380 nan 0.000 0.593 150 S N 1.211 116.934 115.700 0.040 0.000 4.474 150 S HA -0.250 4.223 4.470 0.006 0.000 0.535 150 S C 0.902 175.523 174.600 0.033 0.000 1.029 150 S CA 1.517 59.737 58.200 0.033 0.000 0.913 150 S CB 0.198 63.410 63.200 0.021 0.000 1.054 150 S HN 0.339 nan 8.310 nan 0.000 0.442 151 Q N 2.583 122.413 119.800 0.051 0.000 1.622 151 Q HA -0.244 4.100 4.340 0.006 0.000 0.329 151 Q C 1.241 177.334 176.000 0.155 0.000 0.810 151 Q CA 2.043 57.890 55.803 0.074 0.000 0.907 151 Q CB -1.991 26.736 28.738 -0.018 0.000 3.016 151 Q HN 1.056 nan 8.270 nan 0.000 0.630 152 G N 0.716 109.586 108.800 0.115 0.000 3.233 152 G HA2 0.118 4.082 3.960 0.006 0.000 0.234 152 G HA3 0.118 4.082 3.960 0.006 0.000 0.234 152 G C 0.822 175.767 174.900 0.074 0.000 1.137 152 G CA 0.575 45.787 45.100 0.185 0.000 0.763 152 G HN 0.373 nan 8.290 nan 0.000 0.549 153 Q N 0.711 120.536 119.800 0.040 0.000 2.476 153 Q HA 0.235 4.579 4.340 0.006 0.000 0.215 153 Q C 1.865 177.889 176.000 0.040 0.000 0.966 153 Q CA 0.434 56.255 55.803 0.030 0.000 0.976 153 Q CB -0.136 28.618 28.738 0.026 0.000 0.988 153 Q HN 0.350 nan 8.270 nan 0.000 0.526 154 A N -0.174 122.674 122.820 0.048 0.000 2.218 154 A HA 0.046 4.370 4.320 0.006 0.000 0.209 154 A C 1.759 179.360 177.584 0.029 0.000 1.168 154 A CA -0.070 51.990 52.037 0.038 0.000 0.804 154 A CB -0.070 18.952 19.000 0.035 0.000 0.834 154 A HN 0.479 nan 8.150 nan 0.000 0.482 155 M N -0.612 119.006 119.600 0.031 0.000 2.159 155 M HA -0.122 4.362 4.480 0.006 0.000 0.263 155 M C 2.210 178.517 176.300 0.012 0.000 1.063 155 M CA 1.778 57.091 55.300 0.022 0.000 1.110 155 M CB -0.309 32.304 32.600 0.022 0.000 1.374 155 M HN 0.443 nan 8.290 nan 0.000 0.411 156 V N -0.212 119.711 119.914 0.014 0.000 2.379 156 V HA -0.194 3.929 4.120 0.006 0.000 0.245 156 V C 1.648 177.749 176.094 0.011 0.000 1.044 156 V CA 1.950 64.255 62.300 0.008 0.000 1.036 156 V CB -0.380 31.454 31.823 0.018 0.000 0.664 156 V HN 0.338 nan 8.190 nan 0.000 0.453 157 E N 0.422 120.634 120.200 0.021 0.000 2.171 157 E HA -0.243 4.111 4.350 0.006 0.000 0.197 157 E C 2.311 178.917 176.600 0.010 0.000 0.997 157 E CA 1.822 58.235 56.400 0.021 0.000 0.810 157 E CB -0.420 29.295 29.700 0.025 0.000 0.738 157 E HN 0.709 nan 8.360 nan 0.000 0.467 158 R N -0.312 120.191 120.500 0.006 0.000 2.153 158 R HA 0.051 4.395 4.340 0.006 0.000 0.218 158 R C 2.005 178.302 176.300 -0.004 0.000 1.072 158 R CA 0.993 57.094 56.100 0.001 0.000 0.990 158 R CB -0.058 30.242 30.300 0.001 0.000 0.889 158 R HN 0.188 nan 8.270 nan 0.000 0.452 159 A N 1.167 123.983 122.820 -0.007 0.000 1.855 159 A HA -0.179 4.145 4.320 0.006 0.000 0.215 159 A C 1.717 179.293 177.584 -0.013 0.000 1.191 159 A CA 1.734 53.761 52.037 -0.016 0.000 0.613 159 A CB -0.784 18.201 19.000 -0.024 0.000 0.829 159 A HN 0.563 nan 8.150 nan 0.000 0.442 160 N N -0.680 118.015 118.700 -0.007 0.000 2.069 160 N HA -0.206 4.537 4.740 0.006 0.000 0.191 160 N C 2.040 177.545 175.510 -0.009 0.000 1.031 160 N CA 1.497 54.543 53.050 -0.007 0.000 0.852 160 N CB -0.214 38.275 38.487 0.003 0.000 1.018 160 N HN 0.452 nan 8.380 nan 0.000 0.423 161 R N 0.933 121.430 120.500 -0.005 0.000 2.080 161 R HA -0.070 4.274 4.340 0.006 0.000 0.236 161 R C 2.355 178.651 176.300 -0.007 0.000 1.137 161 R CA 1.070 57.166 56.100 -0.006 0.000 0.943 161 R CB -0.530 29.768 30.300 -0.004 0.000 0.846 161 R HN 0.244 nan 8.270 nan 0.000 0.431 162 L N 0.518 121.736 121.223 -0.007 0.000 2.042 162 L HA -0.208 4.136 4.340 0.006 0.000 0.210 162 L C 2.485 179.352 176.870 -0.005 0.000 1.076 162 L CA 0.823 55.659 54.840 -0.006 0.000 0.749 162 L CB -0.554 41.500 42.059 -0.008 0.000 0.893 162 L HN 0.205 nan 8.230 nan 0.000 0.432 163 L N 0.142 121.360 121.223 -0.008 0.000 1.976 163 L HA -0.201 4.143 4.340 0.006 0.000 0.209 163 L C 2.634 179.500 176.870 -0.007 0.000 1.071 163 L CA 1.857 56.693 54.840 -0.006 0.000 0.746 163 L CB -0.522 41.531 42.059 -0.011 0.000 0.890 163 L HN 0.077 nan 8.230 nan 0.000 0.432 164 K N -0.508 119.885 120.400 -0.013 0.000 2.057 164 K HA -0.187 4.137 4.320 0.006 0.000 0.207 164 K C 1.791 178.385 176.600 -0.009 0.000 1.049 164 K CA 1.763 58.040 56.287 -0.016 0.000 0.931 164 K CB -0.449 32.036 32.500 -0.025 0.000 0.714 164 K HN 0.390 nan 8.250 nan 0.000 0.440 165 D N 0.389 120.785 120.400 -0.007 0.000 2.144 165 D HA -0.131 4.513 4.640 0.006 0.000 0.199 165 D C 1.954 178.255 176.300 0.001 0.000 0.984 165 D CA 0.993 54.991 54.000 -0.004 0.000 0.834 165 D CB 0.001 40.799 40.800 -0.004 0.000 0.955 165 D HN -0.030 nan 8.370 nan 0.000 0.465 166 R N 0.400 120.902 120.500 0.003 0.000 2.092 166 R HA 0.084 4.428 4.340 0.006 0.000 0.231 166 R C 1.914 178.224 176.300 0.015 0.000 1.119 166 R CA 0.769 56.875 56.100 0.010 0.000 0.970 166 R CB -0.397 29.910 30.300 0.012 0.000 0.864 166 R HN 0.242 nan 8.270 nan 0.000 0.440 167 I N -0.275 120.302 120.570 0.012 0.000 2.676 167 I HA -0.137 4.037 4.170 0.006 0.000 0.259 167 I C 2.370 178.502 176.117 0.025 0.000 1.194 167 I CA 0.641 61.952 61.300 0.019 0.000 1.473 167 I CB -0.312 37.693 38.000 0.009 0.000 1.096 167 I HN 0.189 nan 8.210 nan 0.000 0.443 168 R N 1.291 121.800 120.500 0.014 0.000 2.070 168 R HA -0.132 4.212 4.340 0.006 0.000 0.232 168 R C 2.326 178.635 176.300 0.015 0.000 1.138 168 R CA 1.720 57.829 56.100 0.014 0.000 0.936 168 R CB -0.173 30.130 30.300 0.004 0.000 0.839 168 R HN 0.123 nan 8.270 nan 0.000 0.429 169 V N 1.488 121.408 119.914 0.009 0.000 2.261 169 V HA -0.243 3.881 4.120 0.006 0.000 0.246 169 V C 2.417 178.513 176.094 0.002 0.000 1.047 169 V CA 1.736 64.038 62.300 0.002 0.000 1.015 169 V CB -0.498 31.326 31.823 0.003 0.000 0.642 169 V HN 0.351 nan 8.190 nan 0.000 0.446 170 L N -0.088 121.145 121.223 0.017 0.000 2.191 170 L HA -0.153 4.191 4.340 0.006 0.000 0.212 170 L C 2.601 179.491 176.870 0.034 0.000 1.103 170 L CA 1.251 56.105 54.840 0.023 0.000 0.769 170 L CB -0.700 41.383 42.059 0.040 0.000 0.908 170 L HN 0.386 nan 8.230 nan 0.000 0.438 171 A N 0.252 123.107 122.820 0.057 0.000 1.835 171 A HA -0.162 4.162 4.320 0.006 0.000 0.213 171 A C 2.091 179.678 177.584 0.005 0.000 1.210 171 A CA 1.145 53.255 52.037 0.121 0.000 0.605 171 A CB -0.464 18.612 19.000 0.127 0.000 0.860 171 A HN 0.374 nan 8.150 nan 0.000 0.447 172 E N -0.256 119.940 120.200 -0.007 0.000 2.333 172 E HA -0.077 4.277 4.350 0.006 0.000 0.198 172 E C 1.827 178.368 176.600 -0.099 0.000 1.007 172 E CA 0.499 56.870 56.400 -0.048 0.000 0.845 172 E CB -0.272 29.416 29.700 -0.021 0.000 0.766 172 E HN 0.628 nan 8.360 nan 0.000 0.507 173 G N 1.221 109.963 108.800 -0.097 0.000 2.403 173 G HA2 -0.189 3.775 3.960 0.006 0.000 0.216 173 G HA3 -0.189 3.775 3.960 0.006 0.000 0.216 173 G C 1.032 175.823 174.900 -0.181 0.000 1.154 173 G CA 0.510 45.547 45.100 -0.105 0.000 0.784 173 G HN 0.105 nan 8.290 nan 0.000 0.538 174 D N -0.083 120.131 120.400 -0.310 0.000 2.358 174 D HA 0.282 4.926 4.640 0.006 0.000 0.224 174 D C 1.863 177.697 176.300 -0.776 0.000 1.123 174 D CA 0.680 54.373 54.000 -0.512 0.000 0.833 174 D CB 0.242 40.703 40.800 -0.564 0.000 0.946 174 D HN 0.349 nan 8.370 nan 0.000 0.505 175 G N 0.857 109.366 108.800 -0.485 0.000 2.299 175 G HA2 -0.305 3.659 3.960 0.006 0.000 0.237 175 G HA3 -0.305 3.659 3.960 0.006 0.000 0.237 175 G C 0.286 175.070 174.900 -0.194 0.000 1.027 175 G CA -0.402 44.502 45.100 -0.327 0.000 0.619 175 G HN 0.252 nan 8.290 nan 0.000 0.513 176 F N 2.667 122.610 119.950 -0.011 0.000 2.616 176 F HA 0.355 4.886 4.527 0.006 0.000 0.331 176 F C 1.958 177.750 175.800 -0.013 0.000 1.309 176 F CA -0.270 57.722 58.000 -0.012 0.000 1.068 176 F CB -0.297 38.695 39.000 -0.014 0.000 1.464 176 F HN 0.006 nan 8.300 nan 0.000 0.667 177 M N 0.713 120.384 119.600 0.119 0.000 2.700 177 M HA -0.030 4.454 4.480 0.006 0.000 0.249 177 M C 1.151 177.489 176.300 0.063 0.000 1.082 177 M CA 1.005 56.343 55.300 0.063 0.000 1.077 177 M CB -0.773 31.846 32.600 0.032 0.000 1.477 177 M HN 0.544 nan 8.290 nan 0.000 0.529 178 K N -0.735 119.717 120.400 0.087 0.000 2.367 178 K HA 0.312 4.636 4.320 0.006 0.000 0.314 178 K C 0.112 176.731 176.600 0.033 0.000 0.977 178 K CA -0.732 55.582 56.287 0.045 0.000 0.829 178 K CB 1.031 33.548 32.500 0.028 0.000 3.516 178 K HN -0.172 nan 8.250 nan 0.000 1.221 179 R N 1.796 122.295 120.500 -0.001 0.000 2.537 179 R HA 0.186 4.530 4.340 0.006 0.000 0.280 179 R C -0.812 175.425 176.300 -0.105 0.000 1.058 179 R CA 0.073 56.145 56.100 -0.046 0.000 1.057 179 R CB -0.047 30.221 30.300 -0.053 0.000 0.973 179 R HN 0.285 nan 8.270 nan 0.000 0.438 180 I N 7.431 127.910 120.570 -0.153 0.000 2.315 180 I HA 0.218 4.392 4.170 0.006 0.000 0.291 180 I C -1.783 174.121 176.117 -0.354 0.000 1.006 180 I CA -2.421 58.681 61.300 -0.331 0.000 1.265 180 I CB 1.343 39.222 38.000 -0.202 0.000 1.387 180 I HN 0.412 nan 8.210 nan 0.000 0.475 181 P HA -0.044 nan 4.420 nan 0.000 0.261 181 P C 0.754 177.919 177.300 -0.225 0.000 1.173 181 P CA 0.315 63.211 63.100 -0.340 0.000 0.760 181 P CB 0.210 31.669 31.700 -0.402 0.000 0.783 182 T N 1.461 115.929 114.554 -0.143 0.000 2.760 182 T HA -0.190 4.164 4.350 0.006 0.000 0.269 182 T C 1.825 176.475 174.700 -0.083 0.000 1.047 182 T CA 2.298 64.340 62.100 -0.097 0.000 1.139 182 T CB -0.452 68.375 68.868 -0.067 0.000 0.855 182 T HN 0.630 nan 8.240 nan 0.000 0.471 183 S N 1.552 117.199 115.700 -0.088 0.000 2.325 183 S HA -0.030 4.444 4.470 0.006 0.000 0.213 183 S C 1.472 176.040 174.600 -0.053 0.000 1.031 183 S CA 0.594 58.758 58.200 -0.059 0.000 0.984 183 S CB -0.357 62.815 63.200 -0.047 0.000 0.939 183 S HN 0.392 nan 8.310 nan 0.000 0.438 184 K N 1.744 122.106 120.400 -0.064 0.000 3.216 184 K HA 0.205 4.529 4.320 0.006 0.000 0.277 184 K C 1.334 177.908 176.600 -0.044 0.000 1.246 184 K CA -0.129 56.144 56.287 -0.023 0.000 1.227 184 K CB -0.148 32.382 32.500 0.051 0.000 1.487 184 K HN 0.516 nan 8.250 nan 0.000 0.341 185 Q N -0.964 118.802 119.800 -0.057 0.000 2.263 185 Q HA 0.045 4.389 4.340 0.006 0.000 0.196 185 Q C 1.828 177.811 176.000 -0.028 0.000 0.965 185 Q CA 0.808 56.578 55.803 -0.056 0.000 0.851 185 Q CB 0.131 28.826 28.738 -0.073 0.000 0.948 185 Q HN 0.612 nan 8.270 nan 0.000 0.516 186 G N 0.794 109.578 108.800 -0.027 0.000 2.491 186 G HA2 -0.369 3.595 3.960 0.006 0.000 0.218 186 G HA3 -0.369 3.595 3.960 0.006 0.000 0.218 186 G C 1.150 176.045 174.900 -0.008 0.000 1.180 186 G CA 1.305 46.395 45.100 -0.018 0.000 0.774 186 G HN 0.386 nan 8.290 nan 0.000 0.562 187 E N -0.293 119.903 120.200 -0.006 0.000 2.086 187 E HA -0.201 4.152 4.350 0.006 0.000 0.205 187 E C 2.363 178.970 176.600 0.012 0.000 1.027 187 E CA 1.388 57.788 56.400 0.000 0.000 0.830 187 E CB -0.422 29.283 29.700 0.009 0.000 0.751 187 E HN 0.319 nan 8.360 nan 0.000 0.456 188 L N -0.291 120.948 121.223 0.027 0.000 2.027 188 L HA -0.090 4.254 4.340 0.006 0.000 0.206 188 L C 2.275 179.164 176.870 0.031 0.000 1.074 188 L CA 1.466 56.333 54.840 0.044 0.000 0.745 188 L CB -0.689 41.411 42.059 0.069 0.000 0.898 188 L HN 0.324 nan 8.230 nan 0.000 0.433 189 L N -0.259 120.975 121.223 0.017 0.000 1.990 189 L HA -0.214 4.130 4.340 0.006 0.000 0.213 189 L C 2.537 179.422 176.870 0.025 0.000 1.072 189 L CA 2.274 57.122 54.840 0.014 0.000 0.755 189 L CB -1.072 40.987 42.059 -0.000 0.000 0.889 189 L HN 0.283 nan 8.230 nan 0.000 0.432 190 A N -0.747 122.085 122.820 0.020 0.000 1.917 190 A HA -0.288 4.036 4.320 0.006 0.000 0.219 190 A C 2.316 179.930 177.584 0.050 0.000 1.182 190 A CA 2.268 54.321 52.037 0.026 0.000 0.633 190 A CB -0.622 18.380 19.000 0.003 0.000 0.819 190 A HN 0.570 nan 8.150 nan 0.000 0.448 191 K N -0.445 119.979 120.400 0.040 0.000 2.148 191 K HA 0.003 4.327 4.320 0.006 0.000 0.204 191 K C 2.226 178.892 176.600 0.110 0.000 1.050 191 K CA 0.945 57.272 56.287 0.066 0.000 0.942 191 K CB -0.279 32.242 32.500 0.036 0.000 0.724 191 K HN 0.465 nan 8.250 nan 0.000 0.446 192 A N 1.179 124.043 122.820 0.074 0.000 1.930 192 A HA -0.131 4.193 4.320 0.006 0.000 0.217 192 A C 2.104 179.730 177.584 0.071 0.000 1.175 192 A CA 1.216 53.291 52.037 0.063 0.000 0.627 192 A CB -0.357 18.666 19.000 0.038 0.000 0.815 192 A HN 0.182 nan 8.150 nan 0.000 0.443 193 M N -2.306 117.341 119.600 0.079 0.000 2.086 193 M HA -0.145 4.339 4.480 0.006 0.000 0.261 193 M C 2.158 178.531 176.300 0.123 0.000 1.067 193 M CA 1.783 57.131 55.300 0.080 0.000 1.116 193 M CB -0.330 32.314 32.600 0.075 0.000 1.348 193 M HN 0.595 nan 8.290 nan 0.000 0.407 194 Y N 0.338 120.653 120.300 0.024 0.000 2.256 194 Y HA -0.239 4.313 4.550 0.004 0.000 0.288 194 Y C 2.172 178.116 175.900 0.073 0.000 1.155 194 Y CA 1.679 59.791 58.100 0.021 0.000 1.203 194 Y CB -0.255 38.171 38.460 -0.057 0.000 0.980 194 Y HN 0.230 nan 8.280 nan 0.000 0.530 195 A N -0.716 122.150 122.820 0.076 0.000 1.935 195 A HA 0.012 4.336 4.320 0.006 0.000 0.214 195 A C 2.026 179.603 177.584 -0.012 0.000 1.178 195 A CA 1.131 53.181 52.037 0.021 0.000 0.640 195 A CB -0.731 18.307 19.000 0.062 0.000 0.825 195 A HN 0.447 nan 8.150 nan 0.000 0.447 196 L N -0.622 120.604 121.223 0.005 0.000 2.554 196 L HA 0.031 4.375 4.340 0.006 0.000 0.226 196 L C 1.586 178.440 176.870 -0.026 0.000 1.137 196 L CA 0.437 55.271 54.840 -0.010 0.000 0.863 196 L CB -0.253 41.803 42.059 -0.005 0.000 0.985 196 L HN 0.342 nan 8.230 nan 0.000 0.451 197 N N -1.430 117.259 118.700 -0.018 0.000 2.742 197 N HA -0.003 4.741 4.740 0.006 0.000 0.233 197 N C 1.285 176.724 175.510 -0.119 0.000 1.033 197 N CA 0.553 53.582 53.050 -0.035 0.000 0.993 197 N CB 0.057 38.582 38.487 0.063 0.000 1.544 197 N HN 0.103 nan 8.380 nan 0.000 0.459 198 H N 0.032 118.941 119.070 -0.268 0.000 2.536 198 H HA 0.332 4.890 4.556 0.005 0.000 0.276 198 H C -0.511 174.648 175.328 -0.282 0.000 1.019 198 H CA 0.564 56.407 56.048 -0.342 0.000 1.159 198 H CB 0.248 29.573 29.762 -0.728 0.000 1.373 198 H HN -0.184 nan 8.280 nan 0.000 0.584 199 K N 1.789 122.120 120.400 -0.115 0.000 2.565 199 K HA 0.092 4.416 4.320 0.006 0.000 0.249 199 K C -0.108 176.464 176.600 -0.047 0.000 0.958 199 K CA -0.571 55.674 56.287 -0.071 0.000 0.806 199 K CB 2.247 34.711 32.500 -0.060 0.000 1.194 199 K HN 0.270 nan 8.250 nan 0.000 0.434 200 E N 3.380 123.561 120.200 -0.033 0.000 2.492 200 E HA -0.108 4.245 4.350 0.006 0.000 0.266 200 E C -0.458 176.131 176.600 -0.018 0.000 1.187 200 E CA 0.366 56.752 56.400 -0.023 0.000 1.036 200 E CB 0.533 30.226 29.700 -0.013 0.000 0.994 200 E HN 0.564 nan 8.360 nan 0.000 0.468 201 R N 0.057 120.549 120.500 -0.014 0.000 2.605 201 R HA 0.552 4.896 4.340 0.006 0.000 0.291 201 R C 0.236 176.530 176.300 -0.010 0.000 1.226 201 R CA -0.335 55.758 56.100 -0.012 0.000 0.981 201 R CB 0.791 31.083 30.300 -0.013 0.000 1.215 201 R HN 0.943 nan 8.270 nan 0.000 0.428 202 G N 1.783 110.578 108.800 -0.009 0.000 2.508 202 G HA2 -0.239 3.725 3.960 0.006 0.000 0.220 202 G HA3 -0.239 3.725 3.960 0.006 0.000 0.220 202 G C -0.927 173.966 174.900 -0.012 0.000 1.287 202 G CA -0.503 44.591 45.100 -0.011 0.000 0.916 202 G HN 0.637 nan 8.290 nan 0.000 0.574 203 E N 1.743 121.934 120.200 -0.016 0.000 2.265 203 E HA 0.382 4.736 4.350 0.006 0.000 0.272 203 E C 0.214 176.806 176.600 -0.013 0.000 1.067 203 E CA 0.192 56.581 56.400 -0.017 0.000 0.900 203 E CB 0.233 29.917 29.700 -0.027 0.000 1.017 203 E HN 0.606 nan 8.360 nan 0.000 0.431 204 N N 1.315 120.010 118.700 -0.009 0.000 4.713 204 N HA -0.074 4.670 4.740 0.006 0.000 0.202 204 N C -0.088 175.421 175.510 -0.001 0.000 1.194 204 N CA 0.268 53.317 53.050 -0.003 0.000 0.865 204 N CB 0.656 39.142 38.487 -0.001 0.000 1.525 204 N HN 0.367 nan 8.380 nan 0.000 0.518 205 T N -1.794 112.762 114.554 0.003 0.000 2.971 205 T HA 0.351 4.705 4.350 0.006 0.000 0.252 205 T C 0.310 175.014 174.700 0.006 0.000 1.022 205 T CA 0.392 62.495 62.100 0.005 0.000 0.980 205 T CB 0.670 69.543 68.868 0.008 0.000 1.044 205 T HN 0.299 nan 8.240 nan 0.000 0.501 206 K N 2.420 122.824 120.400 0.006 0.000 2.259 206 K HA 0.538 4.861 4.320 0.006 0.000 0.249 206 K C -0.316 176.280 176.600 -0.006 0.000 0.942 206 K CA -0.724 55.567 56.287 0.005 0.000 0.816 206 K CB 1.948 34.458 32.500 0.017 0.000 1.155 206 K HN 0.296 nan 8.250 nan 0.000 0.428 207 T N -1.209 113.333 114.554 -0.020 0.000 2.913 207 T HA 0.194 4.547 4.350 0.006 0.000 0.287 207 T C -2.005 172.668 174.700 -0.046 0.000 1.008 207 T CA -1.828 60.244 62.100 -0.046 0.000 1.067 207 T CB 1.208 70.024 68.868 -0.086 0.000 0.996 207 T HN 0.168 nan 8.240 nan 0.000 0.513 208 P HA -0.108 nan 4.420 nan 0.000 0.216 208 P C 1.532 178.796 177.300 -0.060 0.000 1.154 208 P CA 0.448 63.516 63.100 -0.053 0.000 0.865 208 P CB -0.064 31.591 31.700 -0.075 0.000 0.789 209 I N -0.667 119.832 120.570 -0.119 0.000 2.286 209 I HA -0.253 3.921 4.170 0.006 0.000 0.248 209 I C 2.140 178.313 176.117 0.093 0.000 1.115 209 I CA 1.729 62.974 61.300 -0.090 0.000 1.392 209 I CB -0.780 36.974 38.000 -0.411 0.000 1.065 209 I HN -0.043 nan 8.210 nan 0.000 0.418 210 Q N 0.088 119.909 119.800 0.035 0.000 2.049 210 Q HA -0.168 4.175 4.340 0.006 0.000 0.198 210 Q C 1.876 177.943 176.000 0.110 0.000 0.971 210 Q CA 1.467 57.328 55.803 0.096 0.000 0.833 210 Q CB -0.118 28.643 28.738 0.039 0.000 0.896 210 Q HN 0.510 nan 8.270 nan 0.000 0.434 211 K N -0.439 120.001 120.400 0.065 0.000 2.555 211 K HA -0.126 4.197 4.320 0.006 0.000 0.193 211 K C 1.392 178.018 176.600 0.043 0.000 1.032 211 K CA 0.749 57.069 56.287 0.056 0.000 1.004 211 K CB -0.018 32.508 32.500 0.044 0.000 0.804 211 K HN 0.254 nan 8.250 nan 0.000 0.496 212 H N -0.677 118.331 119.070 -0.102 0.000 2.399 212 H HA -0.018 4.541 4.556 0.006 0.000 0.300 212 H C 1.047 176.163 175.328 -0.353 0.000 1.048 212 H CA 1.340 57.210 56.048 -0.296 0.000 1.370 212 H CB 0.213 29.668 29.762 -0.511 0.000 1.428 212 H HN 0.229 nan 8.280 nan 0.000 0.534 213 W N -0.124 121.212 121.300 0.060 0.000 2.808 213 W HA 0.310 4.976 4.660 0.009 0.000 0.266 213 W C 0.586 177.105 176.519 0.001 0.000 1.247 213 W CA -0.203 57.148 57.345 0.011 0.000 1.440 213 W CB 0.741 30.236 29.460 0.059 0.000 1.040 213 W HN -0.173 nan 8.180 nan 0.000 0.606 214 R N 1.604 122.235 120.500 0.219 0.000 2.983 214 R HA 0.198 4.542 4.340 0.006 0.000 0.300 214 R C -2.641 173.705 176.300 0.076 0.000 1.367 214 R CA -1.338 54.840 56.100 0.129 0.000 1.564 214 R CB 0.167 30.538 30.300 0.119 0.000 1.314 214 R HN -0.191 nan 8.270 nan 0.000 0.622 215 P HA 0.062 nan 4.420 nan 0.000 0.274 215 P C -0.443 176.878 177.300 0.035 0.000 1.237 215 P CA -0.082 63.034 63.100 0.027 0.000 0.793 215 P CB 1.176 32.872 31.700 -0.006 0.000 0.977 216 T N 1.431 116.007 114.554 0.038 0.000 2.801 216 T HA 0.314 4.668 4.350 0.006 0.000 0.306 216 T C -0.271 174.452 174.700 0.038 0.000 1.020 216 T CA -0.269 61.854 62.100 0.038 0.000 0.948 216 T CB 0.108 69.001 68.868 0.042 0.000 0.962 216 T HN 0.074 nan 8.240 nan 0.000 0.465 217 V N 5.715 125.647 119.914 0.031 0.000 2.357 217 V HA 0.364 4.488 4.120 0.006 0.000 0.284 217 V C -0.228 175.879 176.094 0.021 0.000 1.018 217 V CA -0.906 61.411 62.300 0.027 0.000 0.841 217 V CB 1.366 33.201 31.823 0.021 0.000 0.991 217 V HN 0.632 nan 8.190 nan 0.000 0.437 218 L N 5.137 126.372 121.223 0.020 0.000 2.426 218 L HA 0.256 4.600 4.340 0.006 0.000 0.271 218 L C 1.758 178.631 176.870 0.005 0.000 1.169 218 L CA 0.861 55.710 54.840 0.015 0.000 0.836 218 L CB 1.435 43.505 42.059 0.018 0.000 1.112 218 L HN 0.891 nan 8.230 nan 0.000 0.465 219 T N -0.702 113.855 114.554 0.005 0.000 2.770 219 T HA -0.055 4.299 4.350 0.006 0.000 0.258 219 T C 1.325 176.021 174.700 -0.007 0.000 1.039 219 T CA 1.074 63.173 62.100 -0.001 0.000 1.143 219 T CB 0.062 68.931 68.868 0.001 0.000 0.866 219 T HN 0.617 nan 8.240 nan 0.000 0.428 220 E N 1.000 121.198 120.200 -0.004 0.000 2.176 220 E HA 0.426 4.779 4.350 0.006 0.000 0.194 220 E C 0.602 177.198 176.600 -0.008 0.000 0.947 220 E CA 0.502 56.896 56.400 -0.009 0.000 0.960 220 E CB 0.457 30.154 29.700 -0.005 0.000 1.002 220 E HN 0.661 nan 8.360 nan 0.000 0.479 221 G N 2.602 111.405 108.800 0.004 0.000 2.895 221 G HA2 -0.119 3.845 3.960 0.006 0.000 0.686 221 G HA3 -0.119 3.845 3.960 0.006 0.000 0.686 221 G C -2.740 172.171 174.900 0.019 0.000 1.108 221 G CA -0.285 44.822 45.100 0.011 0.000 0.761 221 G HN 0.193 nan 8.290 nan 0.000 0.611 222 P HA 0.338 nan 4.420 nan 0.000 0.272 222 P C -2.533 174.794 177.300 0.046 0.000 1.230 222 P CA -1.131 61.999 63.100 0.050 0.000 0.788 222 P CB 0.731 32.479 31.700 0.081 0.000 0.949 223 P HA 0.120 nan 4.420 nan 0.000 0.280 223 P C -0.480 176.864 177.300 0.074 0.000 1.244 223 P CA -0.078 63.056 63.100 0.058 0.000 0.784 223 P CB 1.048 32.779 31.700 0.051 0.000 0.913 224 V N 0.204 120.168 119.914 0.083 0.000 3.160 224 V HA 0.657 4.781 4.120 0.006 0.000 0.310 224 V C -0.672 175.513 176.094 0.152 0.000 1.181 224 V CA -1.273 61.073 62.300 0.077 0.000 1.047 224 V CB 2.301 34.082 31.823 -0.071 0.000 1.068 224 V HN 0.292 nan 8.190 nan 0.000 0.441 225 K N 2.595 123.096 120.400 0.168 0.000 2.450 225 K HA 0.704 5.028 4.320 0.006 0.000 0.257 225 K C -0.639 176.155 176.600 0.324 0.000 0.953 225 K CA -0.406 56.041 56.287 0.266 0.000 0.844 225 K CB 1.978 34.639 32.500 0.269 0.000 1.103 225 K HN 0.864 nan 8.250 nan 0.000 0.429 226 I N -1.256 119.359 120.570 0.075 0.000 2.676 226 I HA 0.461 4.635 4.170 0.006 0.000 0.309 226 I C -0.223 175.710 176.117 -0.307 0.000 0.990 226 I CA -0.975 60.226 61.300 -0.165 0.000 1.168 226 I CB 1.477 39.100 38.000 -0.629 0.000 1.343 226 I HN 0.500 nan 8.210 nan 0.000 0.482 227 R N 6.408 126.508 120.500 -0.667 0.000 2.216 227 R HA 0.470 4.814 4.340 0.006 0.000 0.332 227 R C -0.277 175.692 176.300 -0.550 0.000 1.056 227 R CA -0.556 54.970 56.100 -0.957 0.000 0.901 227 R CB 0.507 29.930 30.300 -1.462 0.000 1.039 227 R HN 0.843 nan 8.270 nan 0.000 0.456 228 I N 1.612 121.940 120.570 -0.403 0.000 2.886 228 I HA 0.124 4.298 4.170 0.006 0.000 0.299 228 I C 1.552 177.546 176.117 -0.205 0.000 1.044 228 I CA -0.676 60.471 61.300 -0.257 0.000 1.310 228 I CB 1.081 39.001 38.000 -0.134 0.000 1.441 228 I HN 0.683 nan 8.210 nan 0.000 0.578 229 E N 1.990 122.109 120.200 -0.136 0.000 2.253 229 E HA -0.330 4.024 4.350 0.006 0.000 0.202 229 E C 1.516 178.064 176.600 -0.086 0.000 1.014 229 E CA 2.421 58.761 56.400 -0.099 0.000 0.823 229 E CB -0.922 28.742 29.700 -0.060 0.000 0.736 229 E HN 0.949 nan 8.360 nan 0.000 0.478 230 T N -3.467 111.039 114.554 -0.080 0.000 3.113 230 T HA 0.297 4.651 4.350 0.006 0.000 0.256 230 T C 1.541 176.198 174.700 -0.073 0.000 1.131 230 T CA 1.200 63.265 62.100 -0.057 0.000 1.074 230 T CB -0.100 68.750 68.868 -0.030 0.000 0.944 230 T HN 0.475 nan 8.240 nan 0.000 0.516 231 G N 0.418 109.139 108.800 -0.133 0.000 2.213 231 G HA2 -0.208 3.756 3.960 0.006 0.000 0.236 231 G HA3 -0.208 3.756 3.960 0.006 0.000 0.236 231 G C -0.127 174.667 174.900 -0.177 0.000 0.991 231 G CA 0.093 45.100 45.100 -0.154 0.000 0.629 231 G HN 0.651 nan 8.290 nan 0.000 0.517 232 E N -0.959 119.164 120.200 -0.127 0.000 2.314 232 E HA 0.483 4.837 4.350 0.006 0.000 0.262 232 E C -0.623 175.897 176.600 -0.134 0.000 1.093 232 E CA -0.881 55.502 56.400 -0.029 0.000 0.908 232 E CB 0.580 30.302 29.700 0.036 0.000 1.091 232 E HN 0.289 nan 8.360 nan 0.000 0.425 233 W N 1.581 122.889 121.300 0.014 0.000 2.314 233 W HA 0.235 4.899 4.660 0.006 0.000 0.310 233 W C 0.027 176.573 176.519 0.045 0.000 1.075 233 W CA -0.364 56.988 57.345 0.012 0.000 1.253 233 W CB 0.714 30.184 29.460 0.016 0.000 1.238 233 W HN 0.418 nan 8.180 nan 0.000 0.440 234 E N 3.702 124.027 120.200 0.208 0.000 2.249 234 E HA 0.245 4.599 4.350 0.006 0.000 0.280 234 E C -0.077 176.745 176.600 0.370 0.000 1.016 234 E CA -0.403 56.162 56.400 0.274 0.000 0.830 234 E CB 0.806 30.709 29.700 0.337 0.000 1.081 234 E HN 0.292 nan 8.360 nan 0.000 0.395 235 K N 1.699 122.276 120.400 0.295 0.000 2.148 235 K HA 0.485 4.809 4.320 0.006 0.000 0.239 235 K C 0.371 177.096 176.600 0.208 0.000 1.018 235 K CA -0.015 56.421 56.287 0.248 0.000 0.923 235 K CB 1.308 33.891 32.500 0.138 0.000 1.117 235 K HN 0.786 nan 8.250 nan 0.000 0.477 236 G N 0.020 108.884 108.800 0.107 0.000 2.163 236 G HA2 -0.153 3.811 3.960 0.006 0.000 0.213 236 G HA3 -0.153 3.811 3.960 0.006 0.000 0.213 236 G C -0.636 174.143 174.900 -0.200 0.000 0.991 236 G CA -0.595 44.447 45.100 -0.095 0.000 0.653 236 G HN 0.435 nan 8.290 nan 0.000 0.518 237 W N 0.703 121.987 121.300 -0.026 0.000 2.639 237 W HA 0.628 5.292 4.660 0.006 0.000 0.347 237 W C -0.054 176.425 176.519 -0.067 0.000 1.067 237 W CA -0.573 56.740 57.345 -0.055 0.000 1.218 237 W CB 1.431 30.852 29.460 -0.065 0.000 1.393 237 W HN 0.077 nan 8.180 nan 0.000 0.557 238 N N 0.936 119.726 118.700 0.150 0.000 2.225 238 N HA 0.304 5.048 4.740 0.006 0.000 0.298 238 N C -1.275 174.226 175.510 -0.016 0.000 1.076 238 N CA -0.689 52.387 53.050 0.043 0.000 0.792 238 N CB 3.195 41.685 38.487 0.006 0.000 1.498 238 N HN 0.054 nan 8.380 nan 0.000 0.474 239 V N 2.975 122.838 119.914 -0.084 0.000 2.498 239 V HA 0.176 4.299 4.120 0.006 0.000 0.279 239 V C 0.168 176.203 176.094 -0.099 0.000 1.048 239 V CA -0.033 62.160 62.300 -0.178 0.000 0.967 239 V CB 0.939 32.560 31.823 -0.337 0.000 0.988 239 V HN 0.617 nan 8.190 nan 0.000 0.473 240 L N 6.751 127.888 121.223 -0.142 0.000 2.316 240 L HA 0.432 4.776 4.340 0.006 0.000 0.207 240 L C 0.359 177.202 176.870 -0.045 0.000 1.070 240 L CA 1.165 55.947 54.840 -0.097 0.000 0.820 240 L CB 0.418 42.383 42.059 -0.157 0.000 0.992 240 L HN 0.541 nan 8.230 nan 0.000 0.466 241 V N -1.543 118.329 119.914 -0.071 0.000 2.777 241 V HA 0.260 4.384 4.120 0.006 0.000 0.306 241 V C -1.589 174.584 176.094 0.132 0.000 1.112 241 V CA -0.800 61.542 62.300 0.069 0.000 0.917 241 V CB 2.864 34.756 31.823 0.114 0.000 1.018 241 V HN 0.172 nan 8.190 nan 0.000 0.426 242 W N 5.152 126.498 121.300 0.077 0.000 2.286 242 W HA 0.653 5.316 4.660 0.006 0.000 0.296 242 W C 0.607 177.193 176.519 0.112 0.000 0.911 242 W CA -0.936 56.462 57.345 0.088 0.000 1.761 242 W CB 1.057 30.551 29.460 0.056 0.000 1.820 242 W HN 0.798 nan 8.180 nan 0.000 0.403 243 G N 3.031 112.127 108.800 0.495 0.000 2.527 243 G HA2 -0.014 3.950 3.960 0.006 0.000 0.279 243 G HA3 -0.014 3.950 3.960 0.006 0.000 0.279 243 G C 0.955 176.023 174.900 0.280 0.000 1.374 243 G CA -0.192 45.112 45.100 0.341 0.000 1.053 243 G HN 0.502 nan 8.290 nan 0.000 0.539 244 R N -1.550 119.038 120.500 0.146 0.000 2.282 244 R HA 0.221 4.565 4.340 0.006 0.000 0.195 244 R C 1.787 178.107 176.300 0.034 0.000 0.909 244 R CA 0.875 57.016 56.100 0.068 0.000 1.039 244 R CB 0.029 30.339 30.300 0.017 0.000 1.015 244 R HN 0.499 nan 8.270 nan 0.000 0.513 245 G N 0.078 108.892 108.800 0.023 0.000 2.570 245 G HA2 0.135 4.099 3.960 0.006 0.000 0.209 245 G HA3 0.135 4.099 3.960 0.006 0.000 0.209 245 G C -0.319 174.346 174.900 -0.392 0.000 1.168 245 G CA 0.171 45.154 45.100 -0.195 0.000 0.831 245 G HN 0.158 nan 8.290 nan 0.000 0.564 246 Y N -0.969 119.457 120.300 0.210 0.000 2.615 246 Y HA 0.710 5.264 4.550 0.006 0.000 0.341 246 Y C -0.136 176.001 175.900 0.394 0.000 1.089 246 Y CA -1.140 57.127 58.100 0.277 0.000 1.049 246 Y CB 2.093 40.710 38.460 0.262 0.000 1.296 246 Y HN 0.268 nan 8.280 nan 0.000 0.470 247 A N 0.720 123.827 122.820 0.479 0.000 2.414 247 A HA 0.871 5.195 4.320 0.006 0.000 0.306 247 A C -1.338 176.120 177.584 -0.209 0.000 1.054 247 A CA -0.571 51.531 52.037 0.109 0.000 0.724 247 A CB 0.895 19.698 19.000 -0.330 0.000 1.267 247 A HN 0.928 nan 8.150 nan 0.000 0.418 248 A N 1.204 123.575 122.820 -0.748 0.000 2.320 248 A HA 0.636 4.960 4.320 0.006 0.000 0.287 248 A C -0.447 176.790 177.584 -0.578 0.000 1.181 248 A CA -0.392 50.899 52.037 -1.244 0.000 0.831 248 A CB 0.526 18.584 19.000 -1.569 0.000 1.102 248 A HN 1.598 nan 8.150 nan 0.000 0.513 249 V N 2.850 122.516 119.914 -0.414 0.000 2.789 249 V HA 0.587 4.711 4.120 0.006 0.000 0.311 249 V C -0.448 175.663 176.094 0.027 0.000 1.073 249 V CA -0.752 61.445 62.300 -0.172 0.000 0.921 249 V CB 2.120 33.817 31.823 -0.211 0.000 1.009 249 V HN 0.949 nan 8.190 nan 0.000 0.426 250 K N 4.058 124.521 120.400 0.106 0.000 2.413 250 K HA 0.465 4.789 4.320 0.006 0.000 0.257 250 K C -0.456 176.116 176.600 -0.046 0.000 0.946 250 K CA -0.645 55.673 56.287 0.052 0.000 0.823 250 K CB 1.159 33.634 32.500 -0.041 0.000 1.109 250 K HN 0.722 nan 8.250 nan 0.000 0.427 251 N N 2.509 121.054 118.700 -0.259 0.000 2.483 251 N HA 0.032 4.776 4.740 0.006 0.000 0.264 251 N C 0.625 175.908 175.510 -0.379 0.000 1.197 251 N CA 0.359 52.992 53.050 -0.695 0.000 0.927 251 N CB 0.822 38.911 38.487 -0.663 0.000 1.065 251 N HN 0.556 nan 8.380 nan 0.000 0.461 252 R N 1.408 121.685 120.500 -0.372 0.000 2.193 252 R HA -0.018 4.326 4.340 0.006 0.000 0.213 252 R C 0.196 176.382 176.300 -0.191 0.000 1.055 252 R CA 0.956 56.928 56.100 -0.214 0.000 0.995 252 R CB 0.253 30.451 30.300 -0.169 0.000 0.893 252 R HN 0.637 nan 8.270 nan 0.000 0.459 253 D N -1.354 118.899 120.400 -0.245 0.000 2.269 253 D HA -0.065 4.579 4.640 0.006 0.000 0.220 253 D C 1.759 177.968 176.300 -0.152 0.000 0.962 253 D CA 1.645 55.535 54.000 -0.184 0.000 0.884 253 D CB -0.059 40.621 40.800 -0.200 0.000 1.023 253 D HN 0.231 nan 8.370 nan 0.000 0.484 254 T N -2.481 111.966 114.554 -0.178 0.000 3.040 254 T HA 0.067 4.421 4.350 0.006 0.000 0.250 254 T C 0.151 174.790 174.700 -0.102 0.000 1.058 254 T CA 0.107 62.134 62.100 -0.121 0.000 0.988 254 T CB 0.458 69.261 68.868 -0.107 0.000 0.993 254 T HN -0.190 nan 8.240 nan 0.000 0.519 255 D N 0.327 120.652 120.400 -0.126 0.000 3.079 255 D HA -0.139 4.505 4.640 0.006 0.000 0.214 255 D C 0.106 176.365 176.300 -0.068 0.000 1.145 255 D CA 1.024 54.968 54.000 -0.093 0.000 0.958 255 D CB -1.372 39.388 40.800 -0.067 0.000 1.117 255 D HN 0.617 nan 8.370 nan 0.000 0.416 256 K N 0.655 121.015 120.400 -0.066 0.000 2.355 256 K HA 0.324 4.648 4.320 0.006 0.000 0.270 256 K C -0.338 176.271 176.600 0.014 0.000 1.003 256 K CA -0.126 56.153 56.287 -0.013 0.000 0.957 256 K CB 0.859 33.371 32.500 0.019 0.000 0.939 256 K HN -0.123 nan 8.250 nan 0.000 0.482 257 V N 6.273 126.192 119.914 0.008 0.000 2.540 257 V HA 0.496 4.620 4.120 0.006 0.000 0.302 257 V C -0.177 175.901 176.094 -0.026 0.000 1.035 257 V CA -0.753 61.530 62.300 -0.028 0.000 0.873 257 V CB 1.037 32.813 31.823 -0.079 0.000 0.992 257 V HN 0.799 nan 8.190 nan 0.000 0.428 258 I N -0.156 120.373 120.570 -0.069 0.000 3.006 258 I HA 0.672 4.846 4.170 0.006 0.000 0.306 258 I C -1.789 174.229 176.117 -0.164 0.000 1.250 258 I CA -0.909 60.365 61.300 -0.042 0.000 0.996 258 I CB 2.353 40.367 38.000 0.024 0.000 1.261 258 I HN 0.541 nan 8.210 nan 0.000 0.442 259 W N 4.255 125.514 121.300 -0.069 0.000 2.390 259 W HA 0.661 5.324 4.660 0.006 0.000 0.312 259 W C -0.241 176.228 176.519 -0.083 0.000 1.123 259 W CA -0.472 56.824 57.345 -0.082 0.000 1.202 259 W CB 1.833 31.211 29.460 -0.138 0.000 1.251 259 W HN 0.476 nan 8.180 nan 0.000 0.511 260 V N 1.634 121.660 119.914 0.186 0.000 2.876 260 V HA 0.681 4.805 4.120 0.006 0.000 0.312 260 V C -2.780 173.514 176.094 0.335 0.000 1.085 260 V CA -3.657 58.728 62.300 0.141 0.000 0.945 260 V CB 1.851 33.623 31.823 -0.084 0.000 1.017 260 V HN 0.266 nan 8.190 nan 0.000 0.428 261 P HA 0.205 nan 4.420 nan 0.000 0.264 261 P C 0.892 178.276 177.300 0.140 0.000 1.193 261 P CA 0.387 63.614 63.100 0.213 0.000 0.763 261 P CB 0.881 32.653 31.700 0.121 0.000 0.810 262 S N 3.132 118.921 115.700 0.149 0.000 2.440 262 S HA -0.232 4.242 4.470 0.006 0.000 0.240 262 S C 1.572 176.367 174.600 0.324 0.000 1.014 262 S CA 1.380 59.779 58.200 0.331 0.000 0.980 262 S CB -0.566 62.869 63.200 0.392 0.000 0.775 262 S HN 0.600 nan 8.310 nan 0.000 0.499 263 R N 1.178 121.793 120.500 0.192 0.000 2.236 263 R HA 0.138 4.482 4.340 0.006 0.000 0.208 263 R C 1.149 177.619 176.300 0.283 0.000 1.036 263 R CA 0.748 56.972 56.100 0.208 0.000 1.001 263 R CB -0.168 30.204 30.300 0.120 0.000 0.896 263 R HN 0.117 nan 8.270 nan 0.000 0.464 264 K N 1.379 121.881 120.400 0.169 0.000 2.410 264 K HA 0.184 4.508 4.320 0.006 0.000 0.200 264 K C -0.245 176.438 176.600 0.138 0.000 1.023 264 K CA 0.002 56.292 56.287 0.004 0.000 1.149 264 K CB 1.177 33.593 32.500 -0.141 0.000 0.859 264 K HN 0.112 nan 8.250 nan 0.000 0.514 265 V N 1.464 121.588 119.914 0.349 0.000 2.760 265 V HA 0.481 4.605 4.120 0.006 0.000 0.309 265 V C -1.529 174.813 176.094 0.414 0.000 1.077 265 V CA -0.785 61.673 62.300 0.263 0.000 0.910 265 V CB 2.039 33.747 31.823 -0.193 0.000 1.008 265 V HN 0.316 nan 8.190 nan 0.000 0.424 266 K N 5.117 125.695 120.400 0.297 0.000 2.482 266 K HA 0.721 5.045 4.320 0.006 0.000 0.257 266 K C -3.267 173.468 176.600 0.226 0.000 0.969 266 K CA -2.111 54.320 56.287 0.240 0.000 0.842 266 K CB 2.124 34.528 32.500 -0.160 0.000 1.359 266 K HN 0.396 nan 8.250 nan 0.000 0.441 267 P HA -0.014 nan 4.420 nan 0.000 0.265 267 P C -0.938 176.416 177.300 0.091 0.000 1.193 267 P CA 0.146 63.364 63.100 0.197 0.000 0.765 267 P CB 0.336 32.126 31.700 0.151 0.000 0.823 268 D N 3.131 123.585 120.400 0.090 0.000 2.500 268 D HA 0.064 4.708 4.640 0.006 0.000 0.219 268 D C 0.750 177.080 176.300 0.049 0.000 1.137 268 D CA -0.393 53.646 54.000 0.066 0.000 0.946 268 D CB -0.278 40.570 40.800 0.081 0.000 1.022 268 D HN 0.080 nan 8.370 nan 0.000 0.518 269 I N 2.865 123.454 120.570 0.031 0.000 2.916 269 I HA -0.107 4.067 4.170 0.006 0.000 0.267 269 I C 1.187 177.315 176.117 0.019 0.000 1.263 269 I CA 0.748 62.062 61.300 0.022 0.000 1.471 269 I CB -0.452 37.552 38.000 0.006 0.000 1.089 269 I HN 0.345 nan 8.210 nan 0.000 0.468 270 T N 0.810 115.378 114.554 0.022 0.000 4.280 270 T HA 0.169 4.523 4.350 0.006 0.000 0.245 270 T C 0.445 175.157 174.700 0.020 0.000 1.100 270 T CA -0.759 61.352 62.100 0.019 0.000 1.137 270 T CB -1.227 67.656 68.868 0.024 0.000 1.296 270 T HN 0.472 nan 8.240 nan 0.000 0.998 271 Q N 1.523 121.333 119.800 0.017 0.000 2.354 271 Q HA 0.185 4.529 4.340 0.006 0.000 0.310 271 Q C 0.175 176.182 176.000 0.012 0.000 1.104 271 Q CA 0.154 55.966 55.803 0.015 0.000 0.968 271 Q CB 0.568 29.314 28.738 0.013 0.000 1.251 271 Q HN 0.261 nan 8.270 nan 0.000 0.411 272 K N 0.000 120.406 120.400 0.010 0.000 2.780 272 K HA 0.000 4.324 4.320 0.006 0.000 0.191 272 K CA 0.000 56.291 56.287 0.006 0.000 0.838 272 K CB 0.000 32.502 32.500 0.004 0.000 1.064 272 K HN 0.000 nan 8.250 nan 0.000 0.543