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 2ic7_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKSEKEKMLA GHLYNPADLE LVKERERARR LVRLYNETLE TEYDKRTGLL DATA SEQUENCE KELFGSTGER LFIEPNFRCD YGYNIHVGEN FFMNFDGVIL DVCEVRIGDH DATA SEQUENCE CFIGPGVHIY TATHPLDPHE RNSGLEYGKP VVIGHNVWIG GRAVINPGVT DATA SEQUENCE IGDNAVIASG AVVTKDVPAN AVVGGNPAKV IKWLK 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 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 K N 2.605 123.002 120.400 -0.005 0.000 2.185 2 K HA 0.650 4.965 4.320 -0.007 0.000 0.271 2 K C 0.836 177.446 176.600 0.018 0.000 1.013 2 K CA 0.420 56.711 56.287 0.006 0.000 0.943 2 K CB 1.530 34.034 32.500 0.008 0.000 0.998 2 K HN 0.777 nan 8.250 nan 0.000 0.468 3 S N 1.157 116.869 115.700 0.020 0.000 2.624 3 S HA 0.083 4.548 4.470 -0.007 0.000 0.263 3 S C 0.969 175.599 174.600 0.050 0.000 1.287 3 S CA -0.657 57.561 58.200 0.030 0.000 0.990 3 S CB 0.971 64.183 63.200 0.019 0.000 0.950 3 S HN 0.479 nan 8.310 nan 0.000 0.561 4 E N 1.100 121.344 120.200 0.075 0.000 2.118 4 E HA -0.166 4.180 4.350 -0.007 0.000 0.195 4 E C 1.812 178.450 176.600 0.063 0.000 0.992 4 E CA 1.338 57.816 56.400 0.130 0.000 0.804 4 E CB -0.431 29.378 29.700 0.182 0.000 0.741 4 E HN 0.831 nan 8.360 nan 0.000 0.458 5 K N 1.117 121.523 120.400 0.009 0.000 2.057 5 K HA -0.179 4.136 4.320 -0.007 0.000 0.207 5 K C 1.931 178.477 176.600 -0.090 0.000 1.049 5 K CA 1.549 57.788 56.287 -0.080 0.000 0.931 5 K CB 0.035 32.504 32.500 -0.051 0.000 0.714 5 K HN 0.059 nan 8.250 nan 0.000 0.440 6 E N 0.343 120.526 120.200 -0.030 0.000 2.110 6 E HA -0.176 4.169 4.350 -0.007 0.000 0.193 6 E C 1.982 178.599 176.600 0.028 0.000 0.988 6 E CA 1.346 57.740 56.400 -0.010 0.000 0.804 6 E CB 0.094 29.799 29.700 0.009 0.000 0.745 6 E HN 0.300 nan 8.360 nan 0.000 0.458 7 K N 0.524 120.965 120.400 0.068 0.000 2.057 7 K HA -0.122 4.194 4.320 -0.007 0.000 0.206 7 K C 2.225 178.867 176.600 0.070 0.000 1.050 7 K CA 1.213 57.605 56.287 0.174 0.000 0.935 7 K CB -0.171 32.453 32.500 0.206 0.000 0.715 7 K HN 0.128 nan 8.250 nan 0.000 0.439 8 M N 1.158 120.675 119.600 -0.139 0.000 2.073 8 M HA -0.230 4.246 4.480 -0.007 0.000 0.258 8 M C 1.866 177.987 176.300 -0.299 0.000 1.070 8 M CA 1.790 56.768 55.300 -0.537 0.000 1.103 8 M CB -0.126 31.823 32.600 -1.084 0.000 1.321 8 M HN 0.107 nan 8.290 nan 0.000 0.405 9 L N -0.149 120.943 121.223 -0.218 0.000 2.201 9 L HA -0.083 4.253 4.340 -0.007 0.000 0.212 9 L C 2.426 179.233 176.870 -0.105 0.000 1.105 9 L CA 0.831 55.584 54.840 -0.145 0.000 0.775 9 L CB -0.832 41.169 42.059 -0.097 0.000 0.913 9 L HN 0.427 nan 8.230 nan 0.000 0.440 10 A N -0.429 122.333 122.820 -0.097 0.000 2.251 10 A HA 0.337 4.653 4.320 -0.007 0.000 0.209 10 A C 1.730 179.115 177.584 -0.331 0.000 1.187 10 A CA 0.685 52.626 52.037 -0.161 0.000 0.823 10 A CB -0.315 18.641 19.000 -0.073 0.000 0.846 10 A HN 0.505 nan 8.150 nan 0.000 0.486 11 G N -1.138 107.545 108.800 -0.195 0.000 2.141 11 G HA2 -0.209 3.747 3.960 -0.007 0.000 0.242 11 G HA3 -0.209 3.747 3.960 -0.007 0.000 0.242 11 G C 0.103 174.943 174.900 -0.100 0.000 0.982 11 G CA 0.276 45.311 45.100 -0.108 0.000 0.662 11 G HN 0.661 nan 8.290 nan 0.000 0.527 12 H N -0.462 118.667 119.070 0.097 0.000 2.509 12 H HA 0.493 5.045 4.556 -0.007 0.000 0.359 12 H C 1.279 176.717 175.328 0.185 0.000 1.253 12 H CA -0.504 55.592 56.048 0.080 0.000 1.373 12 H CB 0.596 30.388 29.762 0.051 0.000 1.555 12 H HN 0.162 nan 8.280 nan 0.000 0.586 13 L N 2.350 123.722 121.223 0.247 0.000 2.499 13 L HA -0.017 4.319 4.340 -0.007 0.000 0.273 13 L C -0.227 176.795 176.870 0.254 0.000 1.195 13 L CA 0.380 55.342 54.840 0.203 0.000 0.882 13 L CB -0.438 41.666 42.059 0.075 0.000 1.133 13 L HN 0.561 nan 8.230 nan 0.000 0.483 14 Y N 1.715 122.073 120.300 0.097 0.000 2.615 14 Y HA 0.484 5.029 4.550 -0.008 0.000 0.341 14 Y C -0.908 175.031 175.900 0.065 0.000 1.089 14 Y CA -1.562 56.582 58.100 0.074 0.000 1.049 14 Y CB 1.274 39.776 38.460 0.070 0.000 1.296 14 Y HN 0.413 nan 8.280 nan 0.000 0.470 15 N N 2.867 121.565 118.700 -0.003 0.000 2.457 15 N HA 0.385 5.121 4.740 -0.007 0.000 0.250 15 N C -2.331 173.217 175.510 0.065 0.000 0.982 15 N CA -2.662 50.348 53.050 -0.067 0.000 0.941 15 N CB 1.670 40.170 38.487 0.022 0.000 1.120 15 N HN 0.489 nan 8.380 nan 0.000 0.505 16 P HA -0.004 nan 4.420 nan 0.000 0.225 16 P C 0.605 177.996 177.300 0.152 0.000 1.148 16 P CA 0.650 63.871 63.100 0.202 0.000 0.779 16 P CB 0.278 32.042 31.700 0.107 0.000 0.780 17 A N -0.414 122.456 122.820 0.082 0.000 2.206 17 A HA -0.063 4.252 4.320 -0.007 0.000 0.211 17 A C 0.835 178.468 177.584 0.082 0.000 1.158 17 A CA 0.082 52.160 52.037 0.069 0.000 0.761 17 A CB -1.472 17.552 19.000 0.039 0.000 0.801 17 A HN 0.158 nan 8.150 nan 0.000 0.473 18 D N -0.291 120.175 120.400 0.110 0.000 2.648 18 D HA 0.003 4.639 4.640 -0.007 0.000 0.229 18 D C 1.132 177.492 176.300 0.099 0.000 1.119 18 D CA 0.268 54.332 54.000 0.107 0.000 0.850 18 D CB 0.299 41.183 40.800 0.140 0.000 1.169 18 D HN 0.264 nan 8.370 nan 0.000 0.489 19 L N 2.771 124.039 121.223 0.075 0.000 2.083 19 L HA -0.139 4.197 4.340 -0.007 0.000 0.209 19 L C 2.280 179.196 176.870 0.078 0.000 1.083 19 L CA 1.286 56.166 54.840 0.066 0.000 0.752 19 L CB -0.484 41.604 42.059 0.048 0.000 0.899 19 L HN 0.681 nan 8.230 nan 0.000 0.433 20 E N 0.668 120.917 120.200 0.082 0.000 2.047 20 E HA -0.210 4.136 4.350 -0.007 0.000 0.191 20 E C 2.389 179.073 176.600 0.140 0.000 0.987 20 E CA 0.986 57.439 56.400 0.089 0.000 0.799 20 E CB 0.020 29.761 29.700 0.067 0.000 0.752 20 E HN 0.445 nan 8.360 nan 0.000 0.449 21 L N 0.327 121.653 121.223 0.173 0.000 2.056 21 L HA -0.163 4.172 4.340 -0.007 0.000 0.207 21 L C 2.561 179.582 176.870 0.252 0.000 1.078 21 L CA 0.656 55.669 54.840 0.288 0.000 0.749 21 L CB -0.366 41.878 42.059 0.308 0.000 0.901 21 L HN 0.117 nan 8.230 nan 0.000 0.433 22 V N 0.371 120.377 119.914 0.153 0.000 2.287 22 V HA -0.351 3.764 4.120 -0.007 0.000 0.248 22 V C 2.592 178.729 176.094 0.071 0.000 1.053 22 V CA 2.213 64.566 62.300 0.087 0.000 1.027 22 V CB -0.585 31.276 31.823 0.065 0.000 0.646 22 V HN 0.458 nan 8.190 nan 0.000 0.447 23 K N 0.184 120.635 120.400 0.086 0.000 2.044 23 K HA -0.259 4.057 4.320 -0.007 0.000 0.210 23 K C 2.088 178.746 176.600 0.096 0.000 1.049 23 K CA 2.211 58.544 56.287 0.077 0.000 0.927 23 K CB -0.217 32.328 32.500 0.076 0.000 0.713 23 K HN 0.589 nan 8.250 nan 0.000 0.443 24 E N -0.163 120.135 120.200 0.164 0.000 2.072 24 E HA -0.139 4.207 4.350 -0.007 0.000 0.191 24 E C 2.228 178.899 176.600 0.118 0.000 0.985 24 E CA 0.851 57.399 56.400 0.245 0.000 0.801 24 E CB 0.017 30.008 29.700 0.485 0.000 0.750 24 E HN 0.299 nan 8.360 nan 0.000 0.452 25 R N 0.961 121.442 120.500 -0.032 0.000 2.105 25 R HA -0.158 4.178 4.340 -0.007 0.000 0.239 25 R C 2.152 178.387 176.300 -0.109 0.000 1.135 25 R CA 1.286 57.240 56.100 -0.244 0.000 0.967 25 R CB -0.216 29.900 30.300 -0.307 0.000 0.861 25 R HN 0.266 nan 8.270 nan 0.000 0.442 26 E N 0.232 120.411 120.200 -0.034 0.000 2.110 26 E HA -0.197 4.148 4.350 -0.007 0.000 0.193 26 E C 2.094 178.696 176.600 0.002 0.000 0.988 26 E CA 0.804 57.195 56.400 -0.014 0.000 0.804 26 E CB -0.109 29.594 29.700 0.005 0.000 0.745 26 E HN 0.242 nan 8.360 nan 0.000 0.458 27 R N 0.977 121.493 120.500 0.026 0.000 2.083 27 R HA -0.170 4.166 4.340 -0.007 0.000 0.237 27 R C 2.257 178.578 176.300 0.035 0.000 1.137 27 R CA 1.485 57.611 56.100 0.044 0.000 0.951 27 R CB -0.258 30.091 30.300 0.082 0.000 0.851 27 R HN 0.159 nan 8.270 nan 0.000 0.434 28 A N 1.130 123.960 122.820 0.017 0.000 1.877 28 A HA -0.169 4.146 4.320 -0.007 0.000 0.216 28 A C 2.238 179.819 177.584 -0.006 0.000 1.186 28 A CA 1.613 53.651 52.037 0.002 0.000 0.620 28 A CB -0.460 18.501 19.000 -0.065 0.000 0.822 28 A HN 0.393 nan 8.150 nan 0.000 0.443 29 R N -1.043 119.437 120.500 -0.033 0.000 2.096 29 R HA -0.077 4.259 4.340 -0.007 0.000 0.235 29 R C 2.491 178.795 176.300 0.006 0.000 1.127 29 R CA 1.424 57.510 56.100 -0.023 0.000 0.968 29 R CB -0.303 29.972 30.300 -0.042 0.000 0.861 29 R HN 0.590 nan 8.270 nan 0.000 0.440 30 R N 0.909 121.415 120.500 0.011 0.000 2.080 30 R HA -0.139 4.197 4.340 -0.007 0.000 0.236 30 R C 2.068 178.389 176.300 0.035 0.000 1.137 30 R CA 1.538 57.651 56.100 0.021 0.000 0.943 30 R CB -0.299 30.013 30.300 0.021 0.000 0.846 30 R HN 0.203 nan 8.270 nan 0.000 0.431 31 L N 0.131 121.378 121.223 0.040 0.000 2.093 31 L HA -0.147 4.189 4.340 -0.007 0.000 0.208 31 L C 2.445 179.364 176.870 0.083 0.000 1.085 31 L CA 0.787 55.657 54.840 0.050 0.000 0.755 31 L CB -0.252 41.828 42.059 0.036 0.000 0.904 31 L HN 0.103 nan 8.230 nan 0.000 0.435 32 V N -0.070 119.894 119.914 0.083 0.000 2.343 32 V HA -0.302 3.814 4.120 -0.007 0.000 0.247 32 V C 2.667 178.845 176.094 0.139 0.000 1.051 32 V CA 1.936 64.315 62.300 0.132 0.000 1.036 32 V CB -0.674 31.208 31.823 0.098 0.000 0.654 32 V HN 0.474 nan 8.190 nan 0.000 0.451 33 R N 0.081 120.629 120.500 0.080 0.000 2.083 33 R HA -0.179 4.157 4.340 -0.007 0.000 0.237 33 R C 2.289 178.625 176.300 0.060 0.000 1.137 33 R CA 1.891 58.027 56.100 0.060 0.000 0.951 33 R CB -0.383 29.937 30.300 0.033 0.000 0.851 33 R HN 0.458 nan 8.270 nan 0.000 0.434 34 L N -0.524 120.735 121.223 0.060 0.000 2.042 34 L HA -0.220 4.116 4.340 -0.007 0.000 0.210 34 L C 2.484 179.378 176.870 0.039 0.000 1.076 34 L CA 1.578 56.443 54.840 0.040 0.000 0.749 34 L CB -0.721 41.362 42.059 0.040 0.000 0.893 34 L HN 0.280 nan 8.230 nan 0.000 0.432 35 Y N 1.343 121.631 120.300 -0.020 0.000 2.145 35 Y HA -0.256 4.290 4.550 -0.007 0.000 0.286 35 Y C 2.496 178.382 175.900 -0.023 0.000 1.145 35 Y CA 1.761 59.839 58.100 -0.037 0.000 1.148 35 Y CB -0.140 38.290 38.460 -0.050 0.000 0.981 35 Y HN 0.217 nan 8.280 nan 0.000 0.507 36 N N 0.427 119.212 118.700 0.142 0.000 2.453 36 N HA -0.126 4.609 4.740 -0.007 0.000 0.183 36 N C 1.232 176.731 175.510 -0.019 0.000 1.041 36 N CA 1.401 54.502 53.050 0.085 0.000 0.900 36 N CB -0.187 38.378 38.487 0.131 0.000 0.961 36 N HN 0.599 nan 8.380 nan 0.000 0.443 37 E N -0.161 120.013 120.200 -0.043 0.000 2.447 37 E HA 0.000 4.346 4.350 -0.007 0.000 0.195 37 E C 0.160 176.703 176.600 -0.094 0.000 1.028 37 E CA 0.000 56.370 56.400 -0.050 0.000 0.876 37 E CB 0.226 29.910 29.700 -0.027 0.000 0.885 37 E HN 0.339 nan 8.360 nan 0.000 0.500 38 T N -0.275 114.174 114.554 -0.174 0.000 2.932 38 T HA 0.138 4.484 4.350 -0.007 0.000 0.312 38 T C 0.556 175.151 174.700 -0.175 0.000 1.071 38 T CA -0.248 61.727 62.100 -0.207 0.000 1.128 38 T CB 0.727 69.389 68.868 -0.344 0.000 0.984 38 T HN -0.055 nan 8.240 nan 0.000 0.549 39 L N 2.877 124.015 121.223 -0.143 0.000 2.453 39 L HA 0.225 4.561 4.340 -0.007 0.000 0.261 39 L C 2.202 178.975 176.870 -0.161 0.000 1.179 39 L CA -0.893 53.877 54.840 -0.116 0.000 0.813 39 L CB 0.419 42.426 42.059 -0.087 0.000 1.110 39 L HN 0.846 nan 8.230 nan 0.000 0.466 40 E N 0.326 120.460 120.200 -0.110 0.000 2.331 40 E HA -0.195 4.150 4.350 -0.007 0.000 0.199 40 E C 1.180 177.573 176.600 -0.344 0.000 1.008 40 E CA 1.686 58.019 56.400 -0.112 0.000 0.843 40 E CB -0.497 29.210 29.700 0.013 0.000 0.761 40 E HN 0.845 nan 8.360 nan 0.000 0.507 41 T N -1.864 112.491 114.554 -0.331 0.000 3.069 41 T HA 0.144 4.490 4.350 -0.007 0.000 0.252 41 T C 0.686 175.116 174.700 -0.451 0.000 1.053 41 T CA -0.345 61.508 62.100 -0.412 0.000 0.964 41 T CB -0.037 68.773 68.868 -0.097 0.000 1.005 41 T HN 0.096 nan 8.240 nan 0.000 0.532 42 E N 1.302 121.271 120.200 -0.384 0.000 2.392 42 E HA 0.180 4.526 4.350 -0.007 0.000 0.307 42 E C -0.160 176.348 176.600 -0.152 0.000 1.505 42 E CA -0.371 55.909 56.400 -0.201 0.000 1.716 42 E CB -0.170 29.442 29.700 -0.146 0.000 1.450 42 E HN 0.561 nan 8.360 nan 0.000 0.484 43 Y N 0.660 120.998 120.300 0.064 0.000 2.181 43 Y HA -0.219 4.326 4.550 -0.008 0.000 0.288 43 Y C 1.944 177.898 175.900 0.090 0.000 1.146 43 Y CA 1.024 59.192 58.100 0.114 0.000 1.164 43 Y CB -0.010 38.502 38.460 0.086 0.000 0.982 43 Y HN 0.245 nan 8.280 nan 0.000 0.515 44 D N 0.065 120.587 120.400 0.203 0.000 2.097 44 D HA -0.154 4.482 4.640 -0.007 0.000 0.197 44 D C 2.059 178.410 176.300 0.084 0.000 0.984 44 D CA 1.182 55.259 54.000 0.128 0.000 0.826 44 D CB -0.294 40.562 40.800 0.093 0.000 0.973 44 D HN 0.262 nan 8.370 nan 0.000 0.460 45 K N 0.848 121.276 120.400 0.047 0.000 2.063 45 K HA -0.139 4.177 4.320 -0.007 0.000 0.208 45 K C 2.162 178.778 176.600 0.026 0.000 1.048 45 K CA 1.025 57.322 56.287 0.016 0.000 0.928 45 K CB 0.156 32.641 32.500 -0.025 0.000 0.713 45 K HN -0.020 nan 8.250 nan 0.000 0.442 46 R N -0.336 120.178 120.500 0.024 0.000 2.073 46 R HA -0.095 4.240 4.340 -0.007 0.000 0.234 46 R C 2.364 178.783 176.300 0.199 0.000 1.134 46 R CA 2.018 58.174 56.100 0.093 0.000 0.952 46 R CB -0.521 29.800 30.300 0.036 0.000 0.850 46 R HN 0.277 nan 8.270 nan 0.000 0.433 47 T N -0.159 114.489 114.554 0.158 0.000 2.746 47 T HA -0.124 4.222 4.350 -0.007 0.000 0.267 47 T C 1.888 176.612 174.700 0.040 0.000 1.039 47 T CA 1.477 63.642 62.100 0.108 0.000 1.142 47 T CB -0.546 68.396 68.868 0.123 0.000 0.866 47 T HN 0.533 nan 8.240 nan 0.000 0.444 48 G N 1.289 110.116 108.800 0.045 0.000 2.421 48 G HA2 -0.132 3.824 3.960 -0.007 0.000 0.216 48 G HA3 -0.132 3.824 3.960 -0.007 0.000 0.216 48 G C 1.523 176.420 174.900 -0.004 0.000 1.171 48 G CA 0.467 45.579 45.100 0.020 0.000 0.775 48 G HN 0.429 nan 8.290 nan 0.000 0.543 49 L N -0.106 121.128 121.223 0.019 0.000 2.042 49 L HA -0.034 4.301 4.340 -0.007 0.000 0.210 49 L C 2.918 179.708 176.870 -0.133 0.000 1.076 49 L CA 0.683 55.528 54.840 0.008 0.000 0.749 49 L CB -0.296 41.840 42.059 0.128 0.000 0.893 49 L HN 0.201 nan 8.230 nan 0.000 0.432 50 L N -0.721 120.358 121.223 -0.240 0.000 2.109 50 L HA -0.190 4.145 4.340 -0.007 0.000 0.207 50 L C 2.527 179.106 176.870 -0.486 0.000 1.086 50 L CA 1.203 55.665 54.840 -0.629 0.000 0.760 50 L CB -0.399 41.219 42.059 -0.734 0.000 0.910 50 L HN 0.205 nan 8.230 nan 0.000 0.437 51 K N -0.257 120.019 120.400 -0.208 0.000 2.148 51 K HA -0.200 4.115 4.320 -0.007 0.000 0.204 51 K C 1.987 178.555 176.600 -0.053 0.000 1.050 51 K CA 1.053 57.286 56.287 -0.090 0.000 0.942 51 K CB 0.019 32.504 32.500 -0.024 0.000 0.724 51 K HN 0.099 nan 8.250 nan 0.000 0.446 52 E N 1.584 121.748 120.200 -0.060 0.000 2.028 52 E HA -0.185 4.161 4.350 -0.007 0.000 0.191 52 E C 1.832 178.428 176.600 -0.007 0.000 0.988 52 E CA 0.952 57.340 56.400 -0.019 0.000 0.799 52 E CB -0.250 29.443 29.700 -0.011 0.000 0.755 52 E HN 0.115 nan 8.360 nan 0.000 0.447 53 L N -0.040 121.137 121.223 -0.076 0.000 1.994 53 L HA 0.032 4.367 4.340 -0.007 0.000 0.208 53 L C 0.464 177.425 176.870 0.151 0.000 1.071 53 L CA 1.308 56.136 54.840 -0.020 0.000 0.745 53 L CB -0.528 41.432 42.059 -0.165 0.000 0.892 53 L HN 0.006 nan 8.230 nan 0.000 0.431 54 F N -0.153 119.741 119.950 -0.093 0.000 2.444 54 F HA 0.315 4.838 4.527 -0.007 0.000 0.331 54 F C 1.814 177.533 175.800 -0.136 0.000 1.167 54 F CA -0.768 57.141 58.000 -0.152 0.000 1.262 54 F CB -0.250 38.620 39.000 -0.216 0.000 1.196 54 F HN 0.022 nan 8.300 nan 0.000 0.583 55 G N 0.405 109.147 108.800 -0.097 0.000 2.418 55 G HA2 0.071 4.026 3.960 -0.007 0.000 0.217 55 G HA3 0.071 4.026 3.960 -0.007 0.000 0.217 55 G C 0.021 174.933 174.900 0.020 0.000 1.158 55 G CA 1.099 46.088 45.100 -0.185 0.000 0.771 55 G HN 0.732 nan 8.290 nan 0.000 0.545 56 S N -2.024 113.690 115.700 0.022 0.000 2.567 56 S HA 0.626 5.091 4.470 -0.007 0.000 0.270 56 S C -0.802 173.859 174.600 0.102 0.000 1.152 56 S CA 0.196 58.484 58.200 0.147 0.000 0.835 56 S CB 1.902 65.259 63.200 0.261 0.000 1.115 56 S HN 0.940 nan 8.310 nan 0.000 0.459 57 T N -1.293 113.316 114.554 0.091 0.000 2.787 57 T HA 0.847 5.192 4.350 -0.007 0.000 0.297 57 T C 0.513 175.254 174.700 0.068 0.000 1.221 57 T CA -0.295 61.851 62.100 0.077 0.000 1.006 57 T CB 0.949 69.871 68.868 0.089 0.000 1.328 57 T HN 1.417 nan 8.240 nan 0.000 0.509 58 G N -0.113 108.731 108.800 0.074 0.000 2.531 58 G HA2 0.439 4.395 3.960 -0.007 0.000 0.253 58 G HA3 0.439 4.395 3.960 -0.007 0.000 0.253 58 G C 0.612 175.555 174.900 0.070 0.000 1.439 58 G CA -0.419 44.722 45.100 0.069 0.000 1.056 58 G HN 0.760 nan 8.290 nan 0.000 0.555 59 E N 0.076 120.316 120.200 0.067 0.000 2.047 59 E HA -0.039 4.306 4.350 -0.007 0.000 0.191 59 E C 0.848 177.492 176.600 0.074 0.000 0.987 59 E CA 0.936 57.372 56.400 0.061 0.000 0.799 59 E CB 0.057 29.787 29.700 0.051 0.000 0.752 59 E HN 0.267 nan 8.360 nan 0.000 0.449 60 R N 0.123 120.679 120.500 0.094 0.000 2.599 60 R HA 0.616 4.952 4.340 -0.007 0.000 0.295 60 R C -0.384 176.017 176.300 0.167 0.000 0.963 60 R CA -0.427 55.741 56.100 0.112 0.000 0.883 60 R CB 1.839 32.192 30.300 0.088 0.000 1.171 60 R HN 0.002 nan 8.270 nan 0.000 0.450 61 L N -0.750 120.597 121.223 0.206 0.000 2.582 61 L HA 0.740 5.076 4.340 -0.007 0.000 0.257 61 L C -1.702 175.383 176.870 0.358 0.000 0.974 61 L CA -1.001 54.016 54.840 0.295 0.000 0.851 61 L CB 2.215 44.453 42.059 0.298 0.000 1.424 61 L HN 0.599 nan 8.230 nan 0.000 0.412 62 F N 2.418 122.482 119.950 0.189 0.000 2.604 62 F HA 0.771 5.294 4.527 -0.008 0.000 0.316 62 F C -1.720 174.111 175.800 0.052 0.000 1.136 62 F CA -0.460 57.648 58.000 0.179 0.000 0.989 62 F CB 1.735 40.890 39.000 0.259 0.000 1.258 62 F HN 0.436 nan 8.300 nan 0.000 0.451 63 I N 5.123 125.313 120.570 -0.633 0.000 2.466 63 I HA 0.304 4.469 4.170 -0.007 0.000 0.289 63 I C -0.662 175.024 176.117 -0.718 0.000 1.026 63 I CA -0.956 59.976 61.300 -0.613 0.000 1.078 63 I CB 1.878 39.568 38.000 -0.517 0.000 1.249 63 I HN 0.427 nan 8.210 nan 0.000 0.429 64 E N 6.904 126.769 120.200 -0.559 0.000 2.290 64 E HA 0.238 4.583 4.350 -0.007 0.000 0.277 64 E C -2.293 174.315 176.600 0.014 0.000 1.035 64 E CA -1.622 54.596 56.400 -0.304 0.000 0.873 64 E CB 0.700 30.111 29.700 -0.482 0.000 1.029 64 E HN 0.205 nan 8.360 nan 0.000 0.419 65 P HA -0.037 nan 4.420 nan 0.000 0.266 65 P C -0.233 177.243 177.300 0.294 0.000 1.193 65 P CA 0.106 63.346 63.100 0.233 0.000 0.770 65 P CB 0.539 32.325 31.700 0.143 0.000 0.836 66 N N 1.284 120.130 118.700 0.243 0.000 2.513 66 N HA 0.364 5.099 4.740 -0.007 0.000 0.274 66 N C -0.772 174.888 175.510 0.250 0.000 1.189 66 N CA 0.016 53.192 53.050 0.210 0.000 0.975 66 N CB 0.137 38.703 38.487 0.133 0.000 1.157 66 N HN 0.326 nan 8.380 nan 0.000 0.465 67 F N 1.074 121.067 119.950 0.071 0.000 2.546 67 F HA 0.549 5.072 4.527 -0.008 0.000 0.320 67 F C -0.624 175.173 175.800 -0.005 0.000 1.076 67 F CA -0.777 57.227 58.000 0.007 0.000 0.928 67 F CB 1.235 40.192 39.000 -0.072 0.000 1.189 67 F HN 0.202 nan 8.300 nan 0.000 0.465 68 R N 3.571 123.521 120.500 -0.916 0.000 2.725 68 R HA 0.715 5.051 4.340 -0.007 0.000 0.277 68 R C -1.348 174.371 176.300 -0.970 0.000 0.987 68 R CA -0.573 55.112 56.100 -0.692 0.000 0.901 68 R CB 1.051 31.120 30.300 -0.385 0.000 1.207 68 R HN 0.969 nan 8.270 nan 0.000 0.463 69 C N -1.697 117.307 119.300 -0.494 0.000 3.332 69 C HA 0.543 4.999 4.460 -0.007 0.000 0.329 69 C C 0.358 175.215 174.990 -0.221 0.000 1.434 69 C CA -0.684 58.146 59.018 -0.314 0.000 1.314 69 C CB 1.658 29.331 27.740 -0.111 0.000 1.664 69 C HN 0.753 nan 8.230 nan 0.000 0.457 70 D N -0.997 119.279 120.400 -0.207 0.000 2.369 70 D HA 0.166 4.802 4.640 -0.007 0.000 0.231 70 D C 1.078 177.010 176.300 -0.612 0.000 0.967 70 D CA 1.616 55.402 54.000 -0.357 0.000 0.905 70 D CB 0.057 40.712 40.800 -0.241 0.000 1.044 70 D HN 0.773 nan 8.370 nan 0.000 0.487 71 Y N -1.108 119.057 120.300 -0.226 0.000 2.652 71 Y HA 0.296 4.842 4.550 -0.008 0.000 0.275 71 Y C 1.903 177.617 175.900 -0.310 0.000 1.133 71 Y CA 0.492 58.367 58.100 -0.375 0.000 1.246 71 Y CB 0.816 38.787 38.460 -0.815 0.000 1.334 71 Y HN 0.082 nan 8.280 nan 0.000 0.493 72 G N 0.708 109.461 108.800 -0.077 0.000 3.329 72 G HA2 -0.471 3.485 3.960 -0.007 0.000 0.220 72 G HA3 -0.471 3.485 3.960 -0.007 0.000 0.220 72 G C 1.121 176.026 174.900 0.009 0.000 1.358 72 G CA 0.701 45.850 45.100 0.082 0.000 0.856 72 G HN 0.480 nan 8.290 nan 0.000 0.551 73 Y N 1.485 121.826 120.300 0.068 0.000 2.569 73 Y HA 0.279 4.825 4.550 -0.007 0.000 0.293 73 Y C 1.916 177.728 175.900 -0.146 0.000 1.144 73 Y CA 1.155 59.239 58.100 -0.026 0.000 1.321 73 Y CB -0.523 37.948 38.460 0.018 0.000 0.982 73 Y HN 0.282 nan 8.280 nan 0.000 0.558 74 N N 0.739 119.304 118.700 -0.225 0.000 2.336 74 N HA 0.143 4.878 4.740 -0.007 0.000 0.189 74 N C -0.373 174.971 175.510 -0.277 0.000 1.113 74 N CA 0.233 53.196 53.050 -0.145 0.000 0.858 74 N CB 0.164 38.552 38.487 -0.165 0.000 0.970 74 N HN 0.374 nan 8.380 nan 0.000 0.471 75 I N 1.614 121.899 120.570 -0.476 0.000 2.312 75 I HA 0.092 4.258 4.170 -0.007 0.000 0.291 75 I C -0.218 175.412 176.117 -0.813 0.000 1.031 75 I CA -0.237 60.674 61.300 -0.649 0.000 1.293 75 I CB 0.585 37.994 38.000 -0.986 0.000 1.403 75 I HN -0.066 nan 8.210 nan 0.000 0.484 76 H N 6.299 125.166 119.070 -0.337 0.000 2.800 76 H HA 0.446 4.997 4.556 -0.008 0.000 0.322 76 H C -0.702 174.452 175.328 -0.289 0.000 0.979 76 H CA -0.559 55.352 56.048 -0.228 0.000 1.277 76 H CB 1.915 31.600 29.762 -0.128 0.000 1.484 76 H HN 0.398 nan 8.280 nan 0.000 0.512 77 V N 0.959 120.740 119.914 -0.221 0.000 2.815 77 V HA 0.872 4.987 4.120 -0.007 0.000 0.314 77 V C 0.591 176.648 176.094 -0.061 0.000 1.064 77 V CA -0.738 61.397 62.300 -0.274 0.000 0.952 77 V CB 1.718 33.093 31.823 -0.747 0.000 1.020 77 V HN 0.728 nan 8.190 nan 0.000 0.439 78 G N 1.440 110.246 108.800 0.011 0.000 2.510 78 G HA2 0.435 4.391 3.960 -0.007 0.000 0.280 78 G HA3 0.435 4.391 3.960 -0.007 0.000 0.280 78 G C -0.206 174.759 174.900 0.108 0.000 1.386 78 G CA -0.673 44.471 45.100 0.074 0.000 1.047 78 G HN 0.825 nan 8.290 nan 0.000 0.527 79 E N 0.908 121.151 120.200 0.071 0.000 2.415 79 E HA -0.006 4.339 4.350 -0.007 0.000 0.262 79 E C 0.017 176.725 176.600 0.180 0.000 1.038 79 E CA -0.005 56.451 56.400 0.092 0.000 0.921 79 E CB 0.285 30.004 29.700 0.032 0.000 0.950 79 E HN 0.452 nan 8.360 nan 0.000 0.438 80 N N 1.365 120.181 118.700 0.194 0.000 2.696 80 N HA -0.258 4.477 4.740 -0.007 0.000 0.256 80 N C -0.672 174.936 175.510 0.163 0.000 1.031 80 N CA 0.585 53.739 53.050 0.174 0.000 0.730 80 N CB -1.491 37.101 38.487 0.174 0.000 0.894 80 N HN 0.367 nan 8.380 nan 0.000 0.544 81 F N 0.954 120.947 119.950 0.072 0.000 2.427 81 F HA 0.510 5.033 4.527 -0.008 0.000 0.352 81 F C -0.044 175.839 175.800 0.137 0.000 1.100 81 F CA -0.600 57.438 58.000 0.063 0.000 1.191 81 F CB 0.481 39.520 39.000 0.064 0.000 1.128 81 F HN 0.121 nan 8.300 nan 0.000 0.533 82 F N 8.649 128.105 119.950 -0.822 0.000 2.539 82 F HA 0.562 5.084 4.527 -0.008 0.000 0.318 82 F C -1.407 173.941 175.800 -0.755 0.000 1.135 82 F CA -0.917 56.750 58.000 -0.555 0.000 0.915 82 F CB 1.387 40.233 39.000 -0.256 0.000 1.176 82 F HN 0.516 nan 8.300 nan 0.000 0.440 83 M N 6.348 125.121 119.600 -1.377 0.000 2.263 83 M HA 0.361 4.836 4.480 -0.007 0.000 0.295 83 M C -1.377 174.265 176.300 -1.097 0.000 1.028 83 M CA -0.558 54.142 55.300 -0.999 0.000 0.921 83 M CB 1.251 33.608 32.600 -0.405 0.000 1.601 83 M HN 0.664 nan 8.290 nan 0.000 0.440 84 N N 1.982 120.216 118.700 -0.777 0.000 2.366 84 N HA 0.383 5.119 4.740 -0.007 0.000 0.277 84 N C -0.971 174.407 175.510 -0.220 0.000 1.275 84 N CA -0.045 52.713 53.050 -0.488 0.000 0.964 84 N CB 0.483 38.922 38.487 -0.080 0.000 1.167 84 N HN 0.489 nan 8.380 nan 0.000 0.568 85 F N 0.944 120.928 119.950 0.058 0.000 2.642 85 F HA -0.050 4.472 4.527 -0.009 0.000 0.371 85 F C 1.229 177.079 175.800 0.084 0.000 1.120 85 F CA 0.558 58.604 58.000 0.077 0.000 1.331 85 F CB -0.067 38.990 39.000 0.094 0.000 1.044 85 F HN 0.420 nan 8.300 nan 0.000 0.594 86 D N 0.026 120.603 120.400 0.294 0.000 2.835 86 D HA -0.130 4.506 4.640 -0.007 0.000 0.230 86 D C 0.300 176.701 176.300 0.168 0.000 1.130 86 D CA 0.998 55.124 54.000 0.211 0.000 0.738 86 D CB -1.386 39.535 40.800 0.201 0.000 1.090 86 D HN 0.823 nan 8.370 nan 0.000 0.433 87 G N -0.815 108.080 108.800 0.159 0.000 2.476 87 G HA2 0.557 4.513 3.960 -0.007 0.000 0.286 87 G HA3 0.557 4.513 3.960 -0.007 0.000 0.286 87 G C -0.103 174.707 174.900 -0.150 0.000 1.177 87 G CA -0.377 44.783 45.100 0.099 0.000 0.870 87 G HN 0.162 nan 8.290 nan 0.000 0.528 88 V N 1.821 121.549 119.914 -0.310 0.000 2.623 88 V HA 0.433 4.549 4.120 -0.007 0.000 0.304 88 V C -0.468 175.410 176.094 -0.360 0.000 1.054 88 V CA -0.459 61.525 62.300 -0.526 0.000 0.882 88 V CB 1.695 33.021 31.823 -0.829 0.000 1.002 88 V HN 0.640 nan 8.190 nan 0.000 0.424 89 I N 5.652 126.013 120.570 -0.347 0.000 2.439 89 I HA 0.396 4.561 4.170 -0.007 0.000 0.283 89 I C -0.580 175.467 176.117 -0.117 0.000 1.023 89 I CA -0.365 60.844 61.300 -0.151 0.000 1.100 89 I CB 1.771 39.738 38.000 -0.056 0.000 1.238 89 I HN 0.349 nan 8.210 nan 0.000 0.445 90 L N 6.434 127.657 121.223 -0.001 0.000 2.302 90 L HA 0.213 4.548 4.340 -0.007 0.000 0.285 90 L C 0.048 176.923 176.870 0.008 0.000 1.090 90 L CA -0.327 54.514 54.840 0.002 0.000 0.866 90 L CB 0.081 42.167 42.059 0.045 0.000 1.244 90 L HN 0.634 nan 8.230 nan 0.000 0.435 91 D N 2.946 123.337 120.400 -0.014 0.000 3.139 91 D HA 0.026 4.661 4.640 -0.007 0.000 0.268 91 D C 1.108 177.416 176.300 0.013 0.000 1.322 91 D CA -0.392 53.591 54.000 -0.029 0.000 0.940 91 D CB 0.910 41.651 40.800 -0.099 0.000 1.050 91 D HN 0.167 nan 8.370 nan 0.000 0.503 92 V N -0.197 119.741 119.914 0.040 0.000 2.343 92 V HA -0.181 3.934 4.120 -0.007 0.000 0.247 92 V C 1.355 177.347 176.094 -0.170 0.000 1.051 92 V CA 1.170 63.454 62.300 -0.027 0.000 1.036 92 V CB -0.106 31.740 31.823 0.038 0.000 0.654 92 V HN 0.561 nan 8.190 nan 0.000 0.451 93 C N -1.270 117.972 119.300 -0.098 0.000 2.656 93 C HA 0.390 4.845 4.460 -0.007 0.000 0.404 93 C C 0.504 175.458 174.990 -0.060 0.000 1.423 93 C CA -1.176 57.790 59.018 -0.088 0.000 1.784 93 C CB 0.966 28.671 27.740 -0.059 0.000 2.093 93 C HN 0.431 nan 8.230 nan 0.000 0.492 94 E N 0.501 120.685 120.200 -0.028 0.000 2.414 94 E HA 0.254 4.600 4.350 -0.007 0.000 0.263 94 E C -1.135 175.458 176.600 -0.012 0.000 1.000 94 E CA 0.237 56.645 56.400 0.013 0.000 0.914 94 E CB 0.566 30.287 29.700 0.035 0.000 0.948 94 E HN 0.340 nan 8.360 nan 0.000 0.444 95 V N 5.035 124.932 119.914 -0.027 0.000 2.326 95 V HA 0.275 4.391 4.120 -0.007 0.000 0.281 95 V C -0.103 175.957 176.094 -0.056 0.000 1.015 95 V CA -0.585 61.677 62.300 -0.063 0.000 0.823 95 V CB 1.046 32.799 31.823 -0.117 0.000 1.009 95 V HN 0.550 nan 8.190 nan 0.000 0.436 96 R N 5.226 125.703 120.500 -0.039 0.000 2.387 96 R HA 0.748 5.084 4.340 -0.007 0.000 0.314 96 R C -1.133 175.125 176.300 -0.071 0.000 0.958 96 R CA -0.512 55.563 56.100 -0.041 0.000 0.846 96 R CB 2.137 32.407 30.300 -0.049 0.000 1.147 96 R HN 0.587 nan 8.270 nan 0.000 0.447 97 I N 1.516 122.032 120.570 -0.088 0.000 2.498 97 I HA 0.340 4.506 4.170 -0.007 0.000 0.290 97 I C 0.860 176.943 176.117 -0.057 0.000 1.032 97 I CA -0.726 60.538 61.300 -0.062 0.000 1.073 97 I CB 2.211 40.182 38.000 -0.049 0.000 1.251 97 I HN 0.677 nan 8.210 nan 0.000 0.426 98 G N 3.774 112.520 108.800 -0.089 0.000 2.489 98 G HA2 0.172 4.128 3.960 -0.007 0.000 0.271 98 G HA3 0.172 4.128 3.960 -0.007 0.000 0.271 98 G C -0.478 174.504 174.900 0.136 0.000 1.427 98 G CA -0.332 44.697 45.100 -0.119 0.000 1.057 98 G HN 0.522 nan 8.290 nan 0.000 0.532 99 D N -0.385 120.222 120.400 0.345 0.000 2.313 99 D HA 0.306 4.942 4.640 -0.007 0.000 0.247 99 D C 0.073 176.403 176.300 0.049 0.000 1.094 99 D CA 0.068 54.103 54.000 0.059 0.000 0.925 99 D CB 0.468 41.108 40.800 -0.266 0.000 1.188 99 D HN 0.407 nan 8.370 nan 0.000 0.430 100 H N -1.576 117.534 119.070 0.066 0.000 2.770 100 H HA -0.188 4.363 4.556 -0.008 0.000 0.309 100 H C -0.083 175.167 175.328 -0.130 0.000 1.206 100 H CA -0.119 55.880 56.048 -0.082 0.000 1.147 100 H CB -1.867 27.894 29.762 -0.001 0.000 1.422 100 H HN 0.259 nan 8.280 nan 0.000 0.420 101 C N 1.198 120.523 119.300 0.043 0.000 2.514 101 C HA 0.502 4.958 4.460 -0.007 0.000 0.392 101 C C 0.502 175.372 174.990 -0.200 0.000 1.294 101 C CA -0.363 58.690 59.018 0.058 0.000 1.957 101 C CB -0.983 26.897 27.740 0.233 0.000 2.541 101 C HN 0.348 nan 8.230 nan 0.000 0.569 102 F N 6.397 126.442 119.950 0.157 0.000 2.402 102 F HA 0.578 5.100 4.527 -0.007 0.000 0.355 102 F C 0.409 176.363 175.800 0.257 0.000 1.123 102 F CA -0.441 57.676 58.000 0.194 0.000 1.021 102 F CB 0.820 39.874 39.000 0.090 0.000 1.160 102 F HN 0.318 nan 8.300 nan 0.000 0.451 103 I N 3.119 123.841 120.570 0.252 0.000 2.362 103 I HA 0.428 4.594 4.170 -0.007 0.000 0.289 103 I C 0.758 176.981 176.117 0.177 0.000 0.994 103 I CA -0.647 60.754 61.300 0.168 0.000 1.158 103 I CB 1.407 39.409 38.000 0.003 0.000 1.315 103 I HN 0.679 nan 8.210 nan 0.000 0.451 104 G N 6.819 115.771 108.800 0.254 0.000 2.611 104 G HA2 0.375 4.330 3.960 -0.007 0.000 0.273 104 G HA3 0.375 4.330 3.960 -0.007 0.000 0.273 104 G C -2.648 172.342 174.900 0.149 0.000 1.305 104 G CA -0.839 44.409 45.100 0.246 0.000 1.010 104 G HN 0.319 nan 8.290 nan 0.000 0.509 105 P HA 0.246 nan 4.420 nan 0.000 0.276 105 P C 0.669 178.068 177.300 0.164 0.000 1.244 105 P CA 0.862 64.082 63.100 0.199 0.000 0.801 105 P CB 0.963 32.852 31.700 0.315 0.000 1.006 106 G N 0.136 109.044 108.800 0.179 0.000 2.203 106 G HA2 -0.199 3.756 3.960 -0.007 0.000 0.263 106 G HA3 -0.199 3.756 3.960 -0.007 0.000 0.263 106 G C 0.001 175.008 174.900 0.179 0.000 1.012 106 G CA -0.050 45.152 45.100 0.170 0.000 0.749 106 G HN 0.507 nan 8.290 nan 0.000 0.512 107 V N 0.991 121.009 119.914 0.172 0.000 2.546 107 V HA 0.395 4.510 4.120 -0.007 0.000 0.284 107 V C 0.587 176.807 176.094 0.211 0.000 1.050 107 V CA -0.385 61.994 62.300 0.132 0.000 0.981 107 V CB 1.274 33.143 31.823 0.077 0.000 0.990 107 V HN 0.409 nan 8.190 nan 0.000 0.474 108 H N 4.858 123.830 119.070 -0.163 0.000 2.547 108 H HA 0.545 5.098 4.556 -0.005 0.000 0.342 108 H C -0.895 174.124 175.328 -0.515 0.000 1.048 108 H CA -0.621 55.232 56.048 -0.326 0.000 1.204 108 H CB 2.009 31.520 29.762 -0.417 0.000 1.493 108 H HN 0.447 nan 8.280 nan 0.000 0.511 109 I N 4.365 124.743 120.570 -0.320 0.000 2.418 109 I HA 0.160 4.326 4.170 -0.007 0.000 0.287 109 I C -1.139 174.904 176.117 -0.124 0.000 1.008 109 I CA -0.741 60.410 61.300 -0.249 0.000 1.104 109 I CB 0.984 38.933 38.000 -0.084 0.000 1.264 109 I HN 0.413 nan 8.210 nan 0.000 0.438 110 Y N 3.442 123.734 120.300 -0.014 0.000 2.352 110 Y HA 0.360 4.905 4.550 -0.008 0.000 0.339 110 Y C 1.192 177.065 175.900 -0.045 0.000 0.992 110 Y CA -1.603 56.477 58.100 -0.032 0.000 1.100 110 Y CB 1.799 40.249 38.460 -0.016 0.000 1.192 110 Y HN 0.605 nan 8.280 nan 0.000 0.458 111 T N -1.959 112.663 114.554 0.113 0.000 2.975 111 T HA 0.541 4.886 4.350 -0.007 0.000 0.257 111 T C 0.657 175.336 174.700 -0.034 0.000 1.003 111 T CA 0.150 62.265 62.100 0.025 0.000 0.932 111 T CB 0.013 68.879 68.868 -0.005 0.000 1.087 111 T HN 0.572 nan 8.240 nan 0.000 0.512 112 A N 1.188 123.981 122.820 -0.044 0.000 2.363 112 A HA 0.686 5.002 4.320 -0.007 0.000 0.270 112 A C 0.229 177.669 177.584 -0.240 0.000 1.121 112 A CA -0.254 51.704 52.037 -0.132 0.000 0.800 112 A CB 0.605 19.539 19.000 -0.111 0.000 1.052 112 A HN 0.377 nan 8.150 nan 0.000 0.493 113 T N 0.831 115.143 114.554 -0.403 0.000 2.792 113 T HA 0.567 4.913 4.350 -0.007 0.000 0.303 113 T C -1.290 173.054 174.700 -0.594 0.000 1.310 113 T CA -0.606 61.216 62.100 -0.462 0.000 1.007 113 T CB 0.983 69.550 68.868 -0.501 0.000 1.335 113 T HN 0.736 nan 8.240 nan 0.000 0.504 114 H N 0.419 119.366 119.070 -0.206 0.000 2.797 114 H HA 0.450 5.001 4.556 -0.008 0.000 0.372 114 H C -2.460 172.956 175.328 0.146 0.000 1.168 114 H CA -1.601 54.434 56.048 -0.021 0.000 1.163 114 H CB 1.733 31.479 29.762 -0.027 0.000 1.778 114 H HN 0.390 nan 8.280 nan 0.000 0.551 115 P HA 0.034 nan 4.420 nan 0.000 0.269 115 P C 0.985 178.385 177.300 0.167 0.000 1.209 115 P CA -0.017 63.240 63.100 0.262 0.000 0.776 115 P CB 1.014 32.819 31.700 0.175 0.000 0.876 116 L N 0.520 121.819 121.223 0.127 0.000 2.156 116 L HA -0.062 4.274 4.340 -0.007 0.000 0.208 116 L C 0.970 177.867 176.870 0.044 0.000 1.095 116 L CA 0.920 55.803 54.840 0.072 0.000 0.770 116 L CB -0.473 41.624 42.059 0.065 0.000 0.914 116 L HN 0.454 nan 8.230 nan 0.000 0.439 117 D N 0.295 120.727 120.400 0.053 0.000 2.425 117 D HA -0.004 4.632 4.640 -0.007 0.000 0.247 117 D C -1.374 174.938 176.300 0.020 0.000 1.147 117 D CA -1.279 52.746 54.000 0.041 0.000 0.879 117 D CB 1.157 41.995 40.800 0.063 0.000 1.179 117 D HN -0.078 nan 8.370 nan 0.000 0.456 118 P HA -0.139 nan 4.420 nan 0.000 0.219 118 P C 0.683 177.936 177.300 -0.078 0.000 1.150 118 P CA 1.317 64.365 63.100 -0.087 0.000 0.814 118 P CB 0.153 31.755 31.700 -0.163 0.000 0.787 119 H N 0.482 119.552 119.070 0.001 0.000 2.293 119 H HA -0.085 4.467 4.556 -0.007 0.000 0.300 119 H C 2.250 177.583 175.328 0.008 0.000 1.082 119 H CA 1.602 57.651 56.048 0.002 0.000 1.308 119 H CB -0.166 29.597 29.762 0.002 0.000 1.375 119 H HN 0.221 nan 8.280 nan 0.000 0.495 120 E N 0.387 120.674 120.200 0.146 0.000 2.058 120 E HA -0.218 4.128 4.350 -0.007 0.000 0.194 120 E C 2.323 178.973 176.600 0.083 0.000 0.997 120 E CA 0.808 57.263 56.400 0.093 0.000 0.801 120 E CB -0.067 29.680 29.700 0.078 0.000 0.746 120 E HN 0.341 nan 8.360 nan 0.000 0.450 121 R N 0.952 121.495 120.500 0.072 0.000 2.096 121 R HA -0.131 4.204 4.340 -0.007 0.000 0.235 121 R C 1.709 178.032 176.300 0.038 0.000 1.127 121 R CA 1.375 57.515 56.100 0.067 0.000 0.968 121 R CB -0.012 30.295 30.300 0.012 0.000 0.861 121 R HN 0.050 nan 8.270 nan 0.000 0.440 122 N N 0.335 119.047 118.700 0.019 0.000 2.520 122 N HA -0.107 4.629 4.740 -0.007 0.000 0.185 122 N C 1.492 177.021 175.510 0.032 0.000 1.068 122 N CA 1.219 54.277 53.050 0.012 0.000 0.911 122 N CB -0.038 38.449 38.487 0.001 0.000 0.961 122 N HN 0.354 nan 8.380 nan 0.000 0.446 123 S N -0.624 115.104 115.700 0.047 0.000 2.420 123 S HA -0.098 4.368 4.470 -0.007 0.000 0.237 123 S C 1.729 176.343 174.600 0.022 0.000 1.023 123 S CA 1.324 59.546 58.200 0.036 0.000 0.991 123 S CB -0.577 62.645 63.200 0.037 0.000 0.792 123 S HN 0.433 nan 8.310 nan 0.000 0.488 124 G N 0.542 109.360 108.800 0.029 0.000 2.184 124 G HA2 -0.250 3.706 3.960 -0.007 0.000 0.264 124 G HA3 -0.250 3.706 3.960 -0.007 0.000 0.264 124 G C -0.006 174.885 174.900 -0.016 0.000 0.975 124 G CA 0.419 45.531 45.100 0.020 0.000 0.642 124 G HN 0.595 nan 8.290 nan 0.000 0.536 125 L N 0.476 121.688 121.223 -0.018 0.000 2.395 125 L HA 0.635 4.971 4.340 -0.007 0.000 0.269 125 L C 0.730 177.544 176.870 -0.094 0.000 1.133 125 L CA -0.243 54.544 54.840 -0.089 0.000 0.812 125 L CB 0.820 42.859 42.059 -0.032 0.000 1.125 125 L HN 0.307 nan 8.230 nan 0.000 0.452 126 E N 1.093 121.110 120.200 -0.304 0.000 2.431 126 E HA 0.608 4.954 4.350 -0.007 0.000 0.268 126 E C -1.682 174.923 176.600 0.008 0.000 0.953 126 E CA -0.708 55.537 56.400 -0.258 0.000 0.810 126 E CB 2.537 31.926 29.700 -0.519 0.000 1.369 126 E HN 0.463 nan 8.360 nan 0.000 0.440 127 Y N -2.255 118.041 120.300 -0.007 0.000 2.840 127 Y HA 0.816 5.362 4.550 -0.007 0.000 0.324 127 Y C -0.639 175.350 175.900 0.149 0.000 1.378 127 Y CA -1.080 57.142 58.100 0.203 0.000 1.077 127 Y CB 1.093 39.620 38.460 0.111 0.000 1.361 127 Y HN 0.587 nan 8.280 nan 0.000 0.459 128 G N 0.434 109.322 108.800 0.146 0.000 2.660 128 G HA2 0.676 4.632 3.960 -0.007 0.000 0.294 128 G HA3 0.676 4.632 3.960 -0.007 0.000 0.294 128 G C -2.184 172.732 174.900 0.028 0.000 1.369 128 G CA -1.494 43.590 45.100 -0.026 0.000 0.912 128 G HN 0.589 nan 8.290 nan 0.000 0.479 129 K N 1.686 122.076 120.400 -0.017 0.000 2.482 129 K HA 0.441 4.756 4.320 -0.007 0.000 0.251 129 K C -2.746 173.852 176.600 -0.004 0.000 0.936 129 K CA -1.666 54.630 56.287 0.015 0.000 0.791 129 K CB 3.476 35.998 32.500 0.037 0.000 1.213 129 K HN 0.349 nan 8.250 nan 0.000 0.428 130 P HA 0.089 nan 4.420 nan 0.000 0.272 130 P C -0.568 176.726 177.300 -0.010 0.000 1.230 130 P CA -0.394 62.697 63.100 -0.015 0.000 0.788 130 P CB 0.893 32.581 31.700 -0.020 0.000 0.949 131 V N 2.172 122.076 119.914 -0.016 0.000 2.495 131 V HA 0.312 4.428 4.120 -0.007 0.000 0.298 131 V C 0.174 176.253 176.094 -0.025 0.000 1.031 131 V CA -0.675 61.615 62.300 -0.016 0.000 0.871 131 V CB 2.168 33.981 31.823 -0.018 0.000 0.988 131 V HN 0.270 nan 8.190 nan 0.000 0.432 132 V N 6.250 126.149 119.914 -0.024 0.000 2.487 132 V HA 0.563 4.679 4.120 -0.007 0.000 0.298 132 V C -0.469 175.606 176.094 -0.031 0.000 1.028 132 V CA -0.394 61.885 62.300 -0.035 0.000 0.860 132 V CB 1.882 33.684 31.823 -0.035 0.000 0.991 132 V HN 0.691 nan 8.190 nan 0.000 0.427 133 I N 3.656 124.202 120.570 -0.040 0.000 2.436 133 I HA 0.582 4.748 4.170 -0.007 0.000 0.289 133 I C 1.004 177.077 176.117 -0.074 0.000 1.010 133 I CA -0.290 60.995 61.300 -0.025 0.000 1.098 133 I CB 1.954 39.962 38.000 0.014 0.000 1.266 133 I HN 0.715 nan 8.210 nan 0.000 0.434 134 G N 4.512 113.270 108.800 -0.071 0.000 2.486 134 G HA2 0.196 4.151 3.960 -0.007 0.000 0.272 134 G HA3 0.196 4.151 3.960 -0.007 0.000 0.272 134 G C -0.123 174.674 174.900 -0.172 0.000 1.426 134 G CA -0.315 44.690 45.100 -0.159 0.000 1.058 134 G HN 0.547 nan 8.290 nan 0.000 0.531 135 H N 0.228 119.331 119.070 0.054 0.000 2.482 135 H HA 0.200 4.752 4.556 -0.007 0.000 0.344 135 H C 0.285 175.672 175.328 0.099 0.000 1.151 135 H CA -0.078 56.001 56.048 0.052 0.000 1.300 135 H CB 1.017 30.788 29.762 0.015 0.000 1.494 135 H HN 0.553 nan 8.280 nan 0.000 0.542 136 N N -0.107 118.754 118.700 0.269 0.000 2.758 136 N HA -0.170 4.566 4.740 -0.007 0.000 0.248 136 N C -0.727 174.945 175.510 0.271 0.000 1.076 136 N CA 0.313 53.529 53.050 0.276 0.000 0.696 136 N CB -1.736 36.897 38.487 0.242 0.000 0.979 136 N HN 0.154 nan 8.380 nan 0.000 0.550 137 V N 0.393 120.465 119.914 0.262 0.000 2.481 137 V HA 0.431 4.547 4.120 -0.007 0.000 0.286 137 V C 0.141 176.475 176.094 0.400 0.000 1.042 137 V CA -0.693 61.767 62.300 0.265 0.000 0.928 137 V CB 1.725 33.654 31.823 0.176 0.000 0.986 137 V HN 0.368 nan 8.190 nan 0.000 0.462 138 W N 7.002 128.401 121.300 0.164 0.000 2.361 138 W HA 0.644 5.304 4.660 0.000 0.000 0.314 138 W C -0.900 175.685 176.519 0.110 0.000 1.041 138 W CA -1.858 55.593 57.345 0.176 0.000 1.241 138 W CB 0.933 30.467 29.460 0.123 0.000 1.279 138 W HN 0.386 nan 8.180 nan 0.000 0.436 139 I N 7.217 127.951 120.570 0.274 0.000 2.306 139 I HA 0.309 4.475 4.170 -0.007 0.000 0.288 139 I C 1.321 177.398 176.117 -0.067 0.000 1.036 139 I CA -0.746 60.560 61.300 0.011 0.000 1.221 139 I CB 0.504 38.548 38.000 0.074 0.000 1.385 139 I HN 0.583 nan 8.210 nan 0.000 0.472 140 G N 4.244 112.816 108.800 -0.381 0.000 2.559 140 G HA2 0.272 4.228 3.960 -0.007 0.000 0.235 140 G HA3 0.272 4.228 3.960 -0.007 0.000 0.235 140 G C 0.599 175.470 174.900 -0.048 0.000 1.266 140 G CA -0.325 44.601 45.100 -0.290 0.000 0.847 140 G HN 0.770 nan 8.290 nan 0.000 0.583 141 G N -0.168 108.660 108.800 0.046 0.000 2.391 141 G HA2 0.299 4.255 3.960 -0.007 0.000 0.234 141 G HA3 0.299 4.255 3.960 -0.007 0.000 0.234 141 G C 0.907 175.819 174.900 0.020 0.000 1.284 141 G CA -0.112 45.033 45.100 0.075 0.000 0.873 141 G HN 0.813 nan 8.290 nan 0.000 0.549 142 R N -0.922 119.594 120.500 0.027 0.000 3.953 142 R HA -0.188 4.147 4.340 -0.007 0.000 0.340 142 R C 1.021 177.288 176.300 -0.054 0.000 1.195 142 R CA 0.913 57.003 56.100 -0.016 0.000 0.929 142 R CB -2.210 28.078 30.300 -0.020 0.000 1.402 142 R HN 1.189 nan 8.270 nan 0.000 0.540 143 A N 0.498 123.286 122.820 -0.052 0.000 2.406 143 A HA 0.465 4.781 4.320 -0.007 0.000 0.243 143 A C 0.479 178.006 177.584 -0.096 0.000 1.082 143 A CA 0.032 52.022 52.037 -0.078 0.000 0.786 143 A CB 0.833 19.782 19.000 -0.085 0.000 1.029 143 A HN 0.042 nan 8.150 nan 0.000 0.495 144 V N 2.877 122.722 119.914 -0.116 0.000 2.483 144 V HA 0.332 4.448 4.120 -0.007 0.000 0.297 144 V C -0.804 175.195 176.094 -0.159 0.000 1.027 144 V CA -0.455 61.739 62.300 -0.178 0.000 0.855 144 V CB 1.460 33.204 31.823 -0.130 0.000 0.995 144 V HN 0.648 nan 8.190 nan 0.000 0.424 145 I N 4.494 124.935 120.570 -0.216 0.000 2.355 145 I HA 0.432 4.598 4.170 -0.007 0.000 0.288 145 I C 0.240 176.293 176.117 -0.107 0.000 0.999 145 I CA -0.604 60.620 61.300 -0.126 0.000 1.163 145 I CB 1.252 39.197 38.000 -0.091 0.000 1.316 145 I HN 0.540 nan 8.210 nan 0.000 0.454 146 N N 7.278 125.968 118.700 -0.016 0.000 2.445 146 N HA 0.339 5.074 4.740 -0.007 0.000 0.264 146 N C -2.405 173.140 175.510 0.058 0.000 1.227 146 N CA -1.230 51.863 53.050 0.071 0.000 0.963 146 N CB 0.689 39.219 38.487 0.071 0.000 1.188 146 N HN 0.211 nan 8.380 nan 0.000 0.491 147 P HA 0.060 nan 4.420 nan 0.000 0.266 147 P C 0.645 177.960 177.300 0.024 0.000 1.195 147 P CA 0.649 63.769 63.100 0.033 0.000 0.768 147 P CB 0.348 32.043 31.700 -0.008 0.000 0.838 148 G N 0.752 109.563 108.800 0.017 0.000 2.179 148 G HA2 -0.214 3.741 3.960 -0.007 0.000 0.260 148 G HA3 -0.214 3.741 3.960 -0.007 0.000 0.260 148 G C 0.115 175.024 174.900 0.014 0.000 0.977 148 G CA -0.167 44.945 45.100 0.020 0.000 0.641 148 G HN 0.530 nan 8.290 nan 0.000 0.533 149 V N 1.406 121.326 119.914 0.010 0.000 2.583 149 V HA 0.567 4.682 4.120 -0.007 0.000 0.287 149 V C 0.737 176.830 176.094 -0.001 0.000 1.051 149 V CA 0.534 62.837 62.300 0.005 0.000 1.010 149 V CB 1.584 33.406 31.823 -0.001 0.000 0.988 149 V HN 0.293 nan 8.190 nan 0.000 0.478 150 T N 6.456 121.011 114.554 0.002 0.000 2.797 150 T HA 0.630 4.976 4.350 -0.007 0.000 0.279 150 T C -0.347 174.355 174.700 0.002 0.000 0.991 150 T CA -0.164 61.935 62.100 -0.001 0.000 0.979 150 T CB 0.933 69.802 68.868 0.002 0.000 0.943 150 T HN 0.373 nan 8.240 nan 0.000 0.444 151 I N 2.501 123.071 120.570 -0.000 0.000 2.389 151 I HA 0.459 4.625 4.170 -0.007 0.000 0.288 151 I C 1.107 177.233 176.117 0.015 0.000 0.999 151 I CA -0.811 60.493 61.300 0.007 0.000 1.129 151 I CB 1.582 39.587 38.000 0.007 0.000 1.288 151 I HN 0.695 nan 8.210 nan 0.000 0.444 152 G N 4.096 112.915 108.800 0.031 0.000 2.606 152 G HA2 0.115 4.071 3.960 -0.007 0.000 0.252 152 G HA3 0.115 4.071 3.960 -0.007 0.000 0.252 152 G C -0.325 174.611 174.900 0.061 0.000 1.206 152 G CA -0.459 44.669 45.100 0.047 0.000 0.861 152 G HN 0.538 nan 8.290 nan 0.000 0.561 153 D N 0.479 120.924 120.400 0.075 0.000 2.472 153 D HA 0.012 4.647 4.640 -0.007 0.000 0.237 153 D C 0.876 177.250 176.300 0.123 0.000 1.141 153 D CA 0.483 54.548 54.000 0.109 0.000 0.875 153 D CB 0.446 41.328 40.800 0.136 0.000 1.192 153 D HN 0.436 nan 8.370 nan 0.000 0.450 154 N N -1.118 117.671 118.700 0.148 0.000 2.863 154 N HA -0.199 4.536 4.740 -0.007 0.000 0.245 154 N C -0.149 175.446 175.510 0.142 0.000 1.001 154 N CA 1.081 54.224 53.050 0.155 0.000 0.901 154 N CB -1.497 37.074 38.487 0.140 0.000 1.124 154 N HN 0.534 nan 8.380 nan 0.000 0.582 155 A N 0.283 123.173 122.820 0.117 0.000 2.366 155 A HA 0.546 4.862 4.320 -0.007 0.000 0.249 155 A C 0.526 178.167 177.584 0.096 0.000 1.084 155 A CA 0.048 52.132 52.037 0.077 0.000 0.794 155 A CB 0.863 19.885 19.000 0.038 0.000 1.034 155 A HN 0.072 nan 8.150 nan 0.000 0.491 156 V N 2.921 122.853 119.914 0.029 0.000 2.531 156 V HA 0.311 4.426 4.120 -0.007 0.000 0.301 156 V C -0.773 175.229 176.094 -0.154 0.000 1.034 156 V CA -0.542 61.747 62.300 -0.017 0.000 0.865 156 V CB 1.555 33.381 31.823 0.004 0.000 0.995 156 V HN 0.663 nan 8.190 nan 0.000 0.424 157 I N 4.094 124.526 120.570 -0.229 0.000 2.312 157 I HA 0.530 4.696 4.170 -0.007 0.000 0.290 157 I C 0.825 176.716 176.117 -0.375 0.000 1.008 157 I CA -0.514 60.644 61.300 -0.236 0.000 1.226 157 I CB 1.114 39.014 38.000 -0.165 0.000 1.371 157 I HN 0.715 nan 8.210 nan 0.000 0.468 158 A N 5.356 127.991 122.820 -0.309 0.000 2.466 158 A HA 0.334 4.650 4.320 -0.007 0.000 0.238 158 A C 0.844 178.269 177.584 -0.265 0.000 1.074 158 A CA -0.226 51.618 52.037 -0.322 0.000 0.774 158 A CB -0.019 18.856 19.000 -0.209 0.000 1.015 158 A HN 0.852 nan 8.150 nan 0.000 0.498 159 S N 0.766 116.322 115.700 -0.241 0.000 2.558 159 S HA 0.400 4.865 4.470 -0.007 0.000 0.288 159 S C 1.298 175.836 174.600 -0.103 0.000 1.318 159 S CA 0.172 58.287 58.200 -0.142 0.000 1.056 159 S CB 0.438 63.591 63.200 -0.078 0.000 0.853 159 S HN 2.552 nan 8.310 nan 0.000 0.505 160 G N 1.004 109.756 108.800 -0.080 0.000 2.184 160 G HA2 -0.097 3.858 3.960 -0.007 0.000 0.264 160 G HA3 -0.097 3.858 3.960 -0.007 0.000 0.264 160 G C 0.335 175.190 174.900 -0.075 0.000 0.975 160 G CA 0.133 45.193 45.100 -0.068 0.000 0.642 160 G HN 1.723 nan 8.290 nan 0.000 0.536 161 A N -0.324 122.440 122.820 -0.093 0.000 2.425 161 A HA 0.616 4.932 4.320 -0.007 0.000 0.249 161 A C 0.388 177.927 177.584 -0.076 0.000 1.084 161 A CA 0.504 52.488 52.037 -0.088 0.000 0.781 161 A CB 0.991 19.925 19.000 -0.110 0.000 1.019 161 A HN 1.137 nan 8.150 nan 0.000 0.490 162 V N 4.146 124.024 119.914 -0.060 0.000 2.313 162 V HA 0.242 4.357 4.120 -0.007 0.000 0.278 162 V C -0.246 175.824 176.094 -0.040 0.000 1.017 162 V CA -0.421 61.851 62.300 -0.047 0.000 0.823 162 V CB 1.144 32.950 31.823 -0.029 0.000 1.010 162 V HN 0.593 nan 8.190 nan 0.000 0.443 163 V N 4.995 124.883 119.914 -0.044 0.000 2.348 163 V HA 0.262 4.378 4.120 -0.007 0.000 0.270 163 V C 1.236 177.320 176.094 -0.017 0.000 1.037 163 V CA 0.374 62.651 62.300 -0.038 0.000 0.872 163 V CB 1.163 32.957 31.823 -0.049 0.000 1.002 163 V HN 1.007 nan 8.190 nan 0.000 0.464 164 T N 1.016 115.565 114.554 -0.009 0.000 3.010 164 T HA 0.276 4.621 4.350 -0.007 0.000 0.257 164 T C 0.338 175.044 174.700 0.010 0.000 1.020 164 T CA -0.146 61.959 62.100 0.008 0.000 0.938 164 T CB 0.119 68.993 68.868 0.011 0.000 1.049 164 T HN 0.680 nan 8.240 nan 0.000 0.522 165 K N -0.096 120.305 120.400 0.002 0.000 2.499 165 K HA 0.569 4.885 4.320 -0.007 0.000 0.277 165 K C -1.897 174.705 176.600 0.003 0.000 1.025 165 K CA -0.980 55.312 56.287 0.008 0.000 0.900 165 K CB 0.726 33.233 32.500 0.011 0.000 1.494 165 K HN -0.250 nan 8.250 nan 0.000 0.442 166 D N 0.912 121.319 120.400 0.011 0.000 2.472 166 D HA 0.142 4.777 4.640 -0.007 0.000 0.237 166 D C -0.544 175.761 176.300 0.007 0.000 1.141 166 D CA -0.028 53.980 54.000 0.012 0.000 0.875 166 D CB 1.048 41.861 40.800 0.023 0.000 1.192 166 D HN 0.289 nan 8.370 nan 0.000 0.450 167 V N 4.284 124.199 119.914 0.002 0.000 2.370 167 V HA 0.285 4.400 4.120 -0.007 0.000 0.283 167 V C -2.047 174.060 176.094 0.021 0.000 1.023 167 V CA -1.664 60.629 62.300 -0.011 0.000 0.857 167 V CB 1.581 33.385 31.823 -0.031 0.000 0.985 167 V HN 0.427 nan 8.190 nan 0.000 0.443 168 P HA 0.212 nan 4.420 nan 0.000 0.269 168 P C -0.104 177.265 177.300 0.115 0.000 1.215 168 P CA -0.009 63.167 63.100 0.125 0.000 0.780 168 P CB 0.501 32.369 31.700 0.280 0.000 0.898 169 A N 2.824 125.723 122.820 0.131 0.000 2.547 169 A HA 0.023 4.338 4.320 -0.007 0.000 0.233 169 A C 0.834 178.523 177.584 0.175 0.000 1.067 169 A CA 0.187 52.301 52.037 0.128 0.000 0.763 169 A CB -0.816 18.254 19.000 0.118 0.000 1.007 169 A HN 0.770 nan 8.150 nan 0.000 0.506 170 N N -2.003 116.785 118.700 0.146 0.000 2.725 170 N HA -0.188 4.548 4.740 -0.007 0.000 0.249 170 N C -0.144 175.468 175.510 0.170 0.000 1.103 170 N CA 1.284 54.436 53.050 0.169 0.000 0.707 170 N CB -1.667 36.940 38.487 0.200 0.000 1.043 170 N HN 1.327 nan 8.380 nan 0.000 0.553 171 A N -0.613 122.230 122.820 0.039 0.000 2.374 171 A HA 0.754 5.069 4.320 -0.007 0.000 0.317 171 A C 0.026 177.508 177.584 -0.170 0.000 1.094 171 A CA -0.519 51.401 52.037 -0.195 0.000 0.765 171 A CB 1.933 20.662 19.000 -0.452 0.000 1.268 171 A HN -0.007 nan 8.150 nan 0.000 0.438 172 V N 2.075 121.845 119.914 -0.241 0.000 2.394 172 V HA 0.564 4.680 4.120 -0.007 0.000 0.282 172 V C 0.107 176.058 176.094 -0.239 0.000 1.031 172 V CA -0.389 61.798 62.300 -0.188 0.000 0.881 172 V CB 1.083 32.821 31.823 -0.142 0.000 0.982 172 V HN 1.026 nan 8.190 nan 0.000 0.451 173 V N 2.008 121.805 119.914 -0.195 0.000 2.864 173 V HA 1.124 5.239 4.120 -0.007 0.000 0.314 173 V C 0.093 176.093 176.094 -0.155 0.000 1.073 173 V CA -0.255 61.938 62.300 -0.179 0.000 0.956 173 V CB 1.629 33.361 31.823 -0.150 0.000 1.023 173 V HN 1.045 nan 8.190 nan 0.000 0.435 174 G N 0.074 108.795 108.800 -0.131 0.000 2.692 174 G HA2 0.893 4.848 3.960 -0.007 0.000 0.291 174 G HA3 0.893 4.848 3.960 -0.007 0.000 0.291 174 G C -0.177 174.672 174.900 -0.086 0.000 1.423 174 G CA 0.121 45.153 45.100 -0.113 0.000 0.843 174 G HN 2.263 nan 8.290 nan 0.000 0.486 175 G N 0.041 108.796 108.800 -0.074 0.000 2.549 175 G HA2 0.348 4.304 3.960 -0.007 0.000 0.404 175 G HA3 0.348 4.304 3.960 -0.007 0.000 0.404 175 G C -0.931 173.939 174.900 -0.049 0.000 1.292 175 G CA 0.057 45.123 45.100 -0.056 0.000 0.935 175 G HN 1.893 nan 8.290 nan 0.000 0.512 176 N N 1.007 119.685 118.700 -0.037 0.000 2.747 176 N HA 0.466 5.202 4.740 -0.007 0.000 0.262 176 N C -2.346 173.153 175.510 -0.020 0.000 1.261 176 N CA -0.772 52.261 53.050 -0.028 0.000 0.809 176 N CB 1.256 39.727 38.487 -0.027 0.000 1.450 176 N HN 0.709 nan 8.380 nan 0.000 0.560 177 P HA 0.349 nan 4.420 nan 0.000 0.271 177 P C -0.336 176.947 177.300 -0.029 0.000 1.216 177 P CA -0.462 62.627 63.100 -0.018 0.000 0.771 177 P CB 0.809 32.504 31.700 -0.009 0.000 0.864 178 A N 3.650 126.446 122.820 -0.039 0.000 2.498 178 A HA 0.256 4.571 4.320 -0.007 0.000 0.239 178 A C 0.335 177.885 177.584 -0.056 0.000 1.068 178 A CA 0.225 52.228 52.037 -0.056 0.000 0.766 178 A CB -0.076 18.882 19.000 -0.070 0.000 1.003 178 A HN 0.613 nan 8.150 nan 0.000 0.497 179 K N 0.832 121.189 120.400 -0.071 0.000 2.444 179 K HA 0.535 4.851 4.320 -0.007 0.000 0.252 179 K C -1.219 175.303 176.600 -0.131 0.000 0.993 179 K CA -0.971 55.270 56.287 -0.077 0.000 0.847 179 K CB 2.132 34.601 32.500 -0.051 0.000 1.340 179 K HN 0.375 nan 8.250 nan 0.000 0.446 180 V N 3.351 123.160 119.914 -0.175 0.000 2.479 180 V HA 0.021 4.137 4.120 -0.007 0.000 0.281 180 V C 1.149 177.077 176.094 -0.277 0.000 1.031 180 V CA 0.325 62.426 62.300 -0.331 0.000 1.038 180 V CB 0.007 31.478 31.823 -0.586 0.000 0.981 180 V HN 0.716 nan 8.190 nan 0.000 0.478 181 I N 1.466 121.877 120.570 -0.265 0.000 4.057 181 I HA 0.485 4.651 4.170 -0.007 0.000 0.334 181 I C 0.587 176.599 176.117 -0.175 0.000 1.308 181 I CA 0.249 61.446 61.300 -0.173 0.000 1.125 181 I CB 0.204 38.132 38.000 -0.120 0.000 1.034 181 I HN 0.529 nan 8.210 nan 0.000 0.401 182 K N 0.820 121.042 120.400 -0.295 0.000 2.572 182 K HA 0.306 4.621 4.320 -0.007 0.000 0.263 182 K C -2.379 174.024 176.600 -0.328 0.000 0.932 182 K CA -0.489 55.684 56.287 -0.189 0.000 0.838 182 K CB 1.632 34.088 32.500 -0.075 0.000 1.366 182 K HN 0.116 nan 8.250 nan 0.000 0.425 183 W N 4.997 126.308 121.300 0.018 0.000 2.469 183 W HA 0.370 5.028 4.660 -0.003 0.000 0.320 183 W C 0.998 177.534 176.519 0.029 0.000 1.086 183 W CA -0.677 56.681 57.345 0.023 0.000 1.211 183 W CB 0.962 30.434 29.460 0.019 0.000 1.298 183 W HN 0.476 nan 8.180 nan 0.000 0.525 184 L N 3.191 124.569 121.223 0.257 0.000 2.375 184 L HA 0.250 4.585 4.340 -0.007 0.000 0.215 184 L C 1.153 178.120 176.870 0.161 0.000 1.108 184 L CA 0.951 55.893 54.840 0.169 0.000 0.830 184 L CB -0.846 41.293 42.059 0.133 0.000 0.959 184 L HN 0.567 nan 8.230 nan 0.000 0.457 185 K N 0.000 120.517 120.400 0.195 0.000 2.780 185 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 185 K CA 0.000 56.362 56.287 0.124 0.000 0.838 185 K CB 0.000 nan 32.500 nan 0.000 1.064 185 K HN 0.000 nan 8.250 nan 0.000 0.543