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 3gls_1_B DATA FIRST_RESID 123 DATA SEQUENCE LSLQDVAELI RARACQRVVV MVGAGISTPS GIPDFRSPGS GLYSNLQQYD DATA SEQUENCE LPYPEAIFEL PFFFHNPKPF FTLAKELYPG NYKPNVTHYF LRLLHDKGLL DATA SEQUENCE LRLYTQNIDG LERVSGIPAS KLVEAHGTFA SATCTVCQRP FPGEDIRADV DATA SEQUENCE MADRVPRCPV CTGVVKPDIV FFGEPLPQRF LLHVVDFPMA DLLLILGTSL DATA SEQUENCE EVEPFASLTE AVRSSVPRLL INRDLVGPLA WHPRSRDVAQ LGDVVHGVES DATA SEQUENCE LVELLGWTEE MRDLVQRETG KL 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 123 L HA 0.000 nan 4.340 nan 0.000 0.249 123 L C 0.000 176.866 176.870 -0.007 0.000 1.165 123 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 123 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 124 S N 0.411 116.104 115.700 -0.011 0.000 2.740 124 S HA 0.582 5.060 4.470 0.012 0.000 0.300 124 S C 0.417 175.006 174.600 -0.019 0.000 1.147 124 S CA -0.855 57.337 58.200 -0.013 0.000 0.871 124 S CB 1.606 64.798 63.200 -0.013 0.000 1.173 124 S HN 0.490 nan 8.310 nan 0.000 0.510 125 L N 1.475 122.684 121.223 -0.024 0.000 1.997 125 L HA -0.159 4.188 4.340 0.012 0.000 0.216 125 L C 2.924 179.764 176.870 -0.051 0.000 1.074 125 L CA 2.789 57.606 54.840 -0.038 0.000 0.763 125 L CB -1.816 40.217 42.059 -0.044 0.000 0.890 125 L HN 1.084 nan 8.230 nan 0.000 0.434 126 Q N -0.797 118.974 119.800 -0.047 0.000 2.135 126 Q HA -0.224 4.123 4.340 0.012 0.000 0.204 126 Q C 1.599 177.571 176.000 -0.047 0.000 0.981 126 Q CA 2.166 57.937 55.803 -0.053 0.000 0.856 126 Q CB -0.054 28.659 28.738 -0.041 0.000 0.902 126 Q HN 0.499 nan 8.270 nan 0.000 0.425 127 D N -0.307 120.072 120.400 -0.034 0.000 2.149 127 D HA -0.098 4.550 4.640 0.012 0.000 0.201 127 D C 2.011 178.294 176.300 -0.027 0.000 0.972 127 D CA 1.212 55.196 54.000 -0.026 0.000 0.835 127 D CB 0.002 40.791 40.800 -0.017 0.000 0.966 127 D HN 0.221 nan 8.370 nan 0.000 0.476 128 V N 1.835 121.732 119.914 -0.029 0.000 2.358 128 V HA -0.184 3.944 4.120 0.012 0.000 0.246 128 V C 2.630 178.696 176.094 -0.046 0.000 1.047 128 V CA 1.575 63.860 62.300 -0.026 0.000 1.035 128 V CB -0.921 30.892 31.823 -0.018 0.000 0.658 128 V HN 0.156 nan 8.190 nan 0.000 0.452 129 A N -0.369 122.404 122.820 -0.078 0.000 2.084 129 A HA -0.290 4.037 4.320 0.012 0.000 0.221 129 A C 2.178 179.700 177.584 -0.104 0.000 1.161 129 A CA 2.410 54.369 52.037 -0.130 0.000 0.653 129 A CB -0.350 18.561 19.000 -0.149 0.000 0.802 129 A HN 0.617 nan 8.150 nan 0.000 0.457 130 E N -0.649 119.515 120.200 -0.060 0.000 2.175 130 E HA 0.138 4.495 4.350 0.012 0.000 0.195 130 E C 1.762 178.351 176.600 -0.018 0.000 0.934 130 E CA 0.331 56.707 56.400 -0.040 0.000 0.870 130 E CB -0.266 29.415 29.700 -0.031 0.000 0.838 130 E HN 0.486 nan 8.360 nan 0.000 0.474 131 L N 0.658 121.874 121.223 -0.012 0.000 2.089 131 L HA -0.209 4.138 4.340 0.012 0.000 0.213 131 L C 2.334 179.211 176.870 0.013 0.000 1.079 131 L CA 1.185 56.026 54.840 0.001 0.000 0.758 131 L CB -0.563 41.497 42.059 0.002 0.000 0.891 131 L HN 0.202 nan 8.230 nan 0.000 0.433 132 I N -0.725 119.849 120.570 0.006 0.000 2.202 132 I HA -0.230 3.948 4.170 0.012 0.000 0.242 132 I C 2.816 178.973 176.117 0.066 0.000 1.091 132 I CA 1.146 62.468 61.300 0.036 0.000 1.368 132 I CB -0.226 37.779 38.000 0.008 0.000 1.058 132 I HN 0.171 nan 8.210 nan 0.000 0.410 133 R N 0.906 121.424 120.500 0.030 0.000 2.070 133 R HA -0.140 4.207 4.340 0.012 0.000 0.232 133 R C 2.436 178.771 176.300 0.058 0.000 1.138 133 R CA 1.585 57.722 56.100 0.062 0.000 0.936 133 R CB -0.725 29.587 30.300 0.021 0.000 0.839 133 R HN 0.327 nan 8.270 nan 0.000 0.429 134 A N 0.957 123.796 122.820 0.032 0.000 2.084 134 A HA -0.219 4.109 4.320 0.012 0.000 0.221 134 A C 1.320 178.925 177.584 0.034 0.000 1.161 134 A CA 1.616 53.670 52.037 0.028 0.000 0.653 134 A CB -0.351 18.658 19.000 0.016 0.000 0.802 134 A HN 0.420 nan 8.150 nan 0.000 0.457 135 R N -3.821 116.706 120.500 0.044 0.000 3.872 135 R HA -0.216 4.131 4.340 0.012 0.000 0.341 135 R C 0.749 177.066 176.300 0.029 0.000 1.172 135 R CA 1.419 57.545 56.100 0.044 0.000 0.901 135 R CB -2.318 28.006 30.300 0.040 0.000 1.422 135 R HN 0.769 nan 8.270 nan 0.000 0.523 136 A N -1.176 121.658 122.820 0.024 0.000 2.206 136 A HA 0.198 4.526 4.320 0.012 0.000 0.211 136 A C 0.595 178.189 177.584 0.017 0.000 1.158 136 A CA 0.983 53.030 52.037 0.016 0.000 0.761 136 A CB 0.092 19.099 19.000 0.011 0.000 0.801 136 A HN 0.396 nan 8.150 nan 0.000 0.473 137 C N 0.622 119.937 119.300 0.025 0.000 3.188 137 C HA 0.362 4.829 4.460 0.012 0.000 0.230 137 C C 0.749 175.761 174.990 0.036 0.000 1.239 137 C CA -0.538 58.495 59.018 0.025 0.000 1.494 137 C CB -0.554 27.201 27.740 0.026 0.000 1.798 137 C HN 0.726 nan 8.230 nan 0.000 0.458 138 Q N 0.343 120.159 119.800 0.028 0.000 2.186 138 Q HA 0.352 4.699 4.340 0.012 0.000 0.241 138 Q C 0.015 176.025 176.000 0.017 0.000 0.849 138 Q CA -0.126 55.695 55.803 0.030 0.000 1.053 138 Q CB 0.494 29.248 28.738 0.026 0.000 1.146 138 Q HN 0.562 nan 8.270 nan 0.000 0.475 139 R N 0.969 121.474 120.500 0.009 0.000 2.855 139 R HA 0.327 4.674 4.340 0.012 0.000 0.261 139 R C -1.401 174.888 176.300 -0.018 0.000 1.826 139 R CA -0.329 55.768 56.100 -0.004 0.000 1.435 139 R CB 1.856 32.150 30.300 -0.010 0.000 1.383 139 R HN 0.017 nan 8.270 nan 0.000 0.583 140 V N 2.403 122.310 119.914 -0.011 0.000 2.509 140 V HA 0.323 4.450 4.120 0.012 0.000 0.284 140 V C 0.425 176.489 176.094 -0.049 0.000 1.047 140 V CA -0.691 61.596 62.300 -0.021 0.000 0.952 140 V CB 1.922 33.746 31.823 0.001 0.000 0.988 140 V HN 0.221 nan 8.190 nan 0.000 0.469 141 V N 5.654 125.508 119.914 -0.101 0.000 2.398 141 V HA 0.462 4.589 4.120 0.012 0.000 0.286 141 V C -0.091 175.958 176.094 -0.075 0.000 1.026 141 V CA -0.376 61.830 62.300 -0.157 0.000 0.868 141 V CB 1.868 33.404 31.823 -0.479 0.000 0.982 141 V HN 0.660 nan 8.190 nan 0.000 0.443 142 V N 6.127 126.061 119.914 0.034 0.000 2.667 142 V HA 0.598 4.725 4.120 0.012 0.000 0.308 142 V C -0.122 176.080 176.094 0.181 0.000 1.048 142 V CA -0.632 61.723 62.300 0.091 0.000 0.928 142 V CB 1.921 33.801 31.823 0.094 0.000 1.004 142 V HN 0.821 nan 8.190 nan 0.000 0.444 143 M N 4.472 124.183 119.600 0.185 0.000 2.326 143 M HA 0.740 5.228 4.480 0.012 0.000 0.306 143 M C -1.001 175.477 176.300 0.297 0.000 1.054 143 M CA -0.744 54.735 55.300 0.298 0.000 0.922 143 M CB 2.233 34.930 32.600 0.161 0.000 1.632 143 M HN 0.626 nan 8.290 nan 0.000 0.436 144 V N -0.288 119.837 119.914 0.351 0.000 3.078 144 V HA 1.120 5.248 4.120 0.012 0.000 0.311 144 V C -0.591 175.582 176.094 0.131 0.000 1.138 144 V CA -0.295 62.123 62.300 0.197 0.000 1.007 144 V CB 1.725 33.615 31.823 0.113 0.000 1.045 144 V HN 0.942 nan 8.190 nan 0.000 0.432 145 G N 0.394 109.223 108.800 0.048 0.000 3.135 145 G HA2 0.682 4.649 3.960 0.012 0.000 0.278 145 G HA3 0.682 4.649 3.960 0.012 0.000 0.278 145 G C 0.718 175.588 174.900 -0.049 0.000 1.302 145 G CA -0.111 44.964 45.100 -0.043 0.000 0.880 145 G HN 1.527 nan 8.290 nan 0.000 0.574 146 A N -0.767 122.006 122.820 -0.078 0.000 1.978 146 A HA 0.102 4.429 4.320 0.012 0.000 0.220 146 A C 2.486 180.051 177.584 -0.033 0.000 1.170 146 A CA 2.533 54.532 52.037 -0.063 0.000 0.636 146 A CB -1.042 17.913 19.000 -0.075 0.000 0.810 146 A HN 1.403 nan 8.150 nan 0.000 0.448 147 G N 0.617 109.404 108.800 -0.023 0.000 2.479 147 G HA2 -0.148 3.820 3.960 0.012 0.000 0.220 147 G HA3 -0.148 3.820 3.960 0.012 0.000 0.220 147 G C 1.346 176.239 174.900 -0.012 0.000 1.115 147 G CA 1.080 46.173 45.100 -0.012 0.000 0.757 147 G HN 0.926 nan 8.290 nan 0.000 0.560 148 I N -2.883 117.672 120.570 -0.026 0.000 3.684 148 I HA 0.294 4.472 4.170 0.012 0.000 0.304 148 I C 1.777 177.875 176.117 -0.031 0.000 1.278 148 I CA 0.505 61.764 61.300 -0.067 0.000 1.272 148 I CB 0.462 38.367 38.000 -0.159 0.000 1.029 148 I HN -0.058 nan 8.210 nan 0.000 0.458 149 S N 0.610 116.325 115.700 0.024 0.000 2.514 149 S HA 0.026 4.503 4.470 0.012 0.000 0.223 149 S C 1.768 176.382 174.600 0.023 0.000 1.046 149 S CA 0.752 58.995 58.200 0.073 0.000 0.914 149 S CB 0.170 63.389 63.200 0.032 0.000 0.807 149 S HN 0.478 nan 8.310 nan 0.000 0.497 150 T N 3.399 117.956 114.554 0.005 0.000 2.737 150 T HA -0.084 4.274 4.350 0.012 0.000 0.269 150 T C -0.850 173.866 174.700 0.027 0.000 1.040 150 T CA 1.468 63.569 62.100 0.001 0.000 1.142 150 T CB -1.466 67.403 68.868 0.002 0.000 0.861 150 T HN 0.339 nan 8.240 nan 0.000 0.456 151 P HA 0.013 nan 4.420 nan 0.000 0.219 151 P C 1.165 178.521 177.300 0.092 0.000 1.146 151 P CA 0.934 64.075 63.100 0.069 0.000 0.808 151 P CB -0.068 31.679 31.700 0.078 0.000 0.779 152 S N -1.475 114.282 115.700 0.096 0.000 2.710 152 S HA 0.293 4.771 4.470 0.012 0.000 0.224 152 S C 1.522 176.201 174.600 0.131 0.000 0.948 152 S CA 0.582 58.855 58.200 0.121 0.000 0.949 152 S CB -1.058 62.207 63.200 0.109 0.000 0.778 152 S HN 0.343 nan 8.310 nan 0.000 0.498 153 G N 1.653 110.505 108.800 0.087 0.000 2.168 153 G HA2 -0.270 3.697 3.960 0.012 0.000 0.263 153 G HA3 -0.270 3.697 3.960 0.012 0.000 0.263 153 G C 0.183 175.096 174.900 0.022 0.000 0.977 153 G CA -0.099 45.068 45.100 0.111 0.000 0.659 153 G HN 0.548 nan 8.290 nan 0.000 0.533 154 I N 2.904 123.334 120.570 -0.232 0.000 2.618 154 I HA 0.211 4.388 4.170 0.012 0.000 0.284 154 I C -1.029 175.015 176.117 -0.122 0.000 1.146 154 I CA -1.257 59.785 61.300 -0.431 0.000 1.425 154 I CB 0.748 38.461 38.000 -0.478 0.000 1.383 154 I HN 0.043 nan 8.210 nan 0.000 0.562 155 P HA 0.238 nan 4.420 nan 0.000 0.287 155 P C -1.345 176.009 177.300 0.089 0.000 1.270 155 P CA -0.521 62.612 63.100 0.055 0.000 0.844 155 P CB 1.417 33.186 31.700 0.114 0.000 1.068 156 D N 1.297 121.745 120.400 0.081 0.000 2.317 156 D HA 0.105 4.752 4.640 0.012 0.000 0.234 156 D C 1.049 177.431 176.300 0.137 0.000 1.112 156 D CA -0.701 53.353 54.000 0.089 0.000 0.840 156 D CB 0.290 41.079 40.800 -0.019 0.000 1.078 156 D HN 0.298 nan 8.370 nan 0.000 0.486 157 F N 3.214 123.232 119.950 0.112 0.000 2.202 157 F HA -0.065 4.470 4.527 0.013 0.000 0.301 157 F C 1.607 177.555 175.800 0.247 0.000 1.082 157 F CA 0.629 58.727 58.000 0.164 0.000 1.313 157 F CB -0.206 38.884 39.000 0.150 0.000 1.024 157 F HN 0.199 nan 8.300 nan 0.000 0.495 158 R N 0.762 120.875 120.500 -0.645 0.000 2.193 158 R HA 0.015 4.363 4.340 0.012 0.000 0.213 158 R C 1.135 177.437 176.300 0.004 0.000 1.055 158 R CA 0.738 56.607 56.100 -0.384 0.000 0.995 158 R CB -0.388 29.584 30.300 -0.547 0.000 0.893 158 R HN 0.294 nan 8.270 nan 0.000 0.459 159 S N 2.293 117.966 115.700 -0.045 0.000 2.429 159 S HA 0.167 4.644 4.470 0.012 0.000 0.292 159 S C -2.276 172.072 174.600 -0.421 0.000 1.183 159 S CA -1.805 56.306 58.200 -0.147 0.000 1.088 159 S CB 0.453 63.596 63.200 -0.096 0.000 1.018 159 S HN -0.091 nan 8.310 nan 0.000 0.511 160 P HA 0.358 nan 4.420 nan 0.000 0.272 160 P C 1.208 178.112 177.300 -0.660 0.000 1.240 160 P CA 0.511 62.676 63.100 -1.559 0.000 0.791 160 P CB 0.312 31.460 31.700 -0.921 0.000 0.978 161 G N -0.010 108.516 108.800 -0.457 0.000 2.417 161 G HA2 -0.271 3.696 3.960 0.012 0.000 0.233 161 G HA3 -0.271 3.696 3.960 0.012 0.000 0.233 161 G C 0.489 175.360 174.900 -0.048 0.000 1.103 161 G CA 0.424 45.429 45.100 -0.159 0.000 0.647 161 G HN 0.919 nan 8.290 nan 0.000 0.512 162 S N 1.286 116.966 115.700 -0.032 0.000 2.579 162 S HA 0.508 4.985 4.470 0.012 0.000 0.275 162 S C 1.816 176.496 174.600 0.133 0.000 1.345 162 S CA 0.676 58.914 58.200 0.063 0.000 1.031 162 S CB 1.317 64.568 63.200 0.085 0.000 0.892 162 S HN 1.693 nan 8.310 nan 0.000 0.529 163 G N 1.494 110.359 108.800 0.109 0.000 2.446 163 G HA2 -0.197 3.771 3.960 0.012 0.000 0.217 163 G HA3 -0.197 3.771 3.960 0.012 0.000 0.217 163 G C 1.225 176.209 174.900 0.140 0.000 1.168 163 G CA 0.964 46.130 45.100 0.109 0.000 0.771 163 G HN 0.802 nan 8.290 nan 0.000 0.551 164 L N -0.573 120.745 121.223 0.157 0.000 2.043 164 L HA -0.096 4.251 4.340 0.012 0.000 0.212 164 L C 2.514 179.510 176.870 0.210 0.000 1.075 164 L CA 2.094 57.038 54.840 0.174 0.000 0.752 164 L CB -0.666 41.506 42.059 0.189 0.000 0.891 164 L HN 0.378 nan 8.230 nan 0.000 0.432 165 Y N -0.242 120.122 120.300 0.108 0.000 2.242 165 Y HA -0.234 4.320 4.550 0.007 0.000 0.291 165 Y C 2.801 178.753 175.900 0.087 0.000 1.137 165 Y CA 1.818 59.981 58.100 0.105 0.000 1.181 165 Y CB -0.232 38.270 38.460 0.069 0.000 0.989 165 Y HN 0.468 nan 8.280 nan 0.000 0.527 166 S N -0.514 115.365 115.700 0.298 0.000 2.402 166 S HA -0.231 4.246 4.470 0.012 0.000 0.229 166 S C 1.883 176.528 174.600 0.075 0.000 1.021 166 S CA 1.299 59.607 58.200 0.180 0.000 0.974 166 S CB -0.965 62.323 63.200 0.147 0.000 0.800 166 S HN 0.718 nan 8.310 nan 0.000 0.484 167 N N 1.147 119.894 118.700 0.079 0.000 2.142 167 N HA -0.009 4.738 4.740 0.012 0.000 0.186 167 N C 1.842 177.377 175.510 0.042 0.000 1.023 167 N CA 1.212 54.289 53.050 0.045 0.000 0.852 167 N CB -0.241 38.293 38.487 0.078 0.000 0.998 167 N HN 0.429 nan 8.380 nan 0.000 0.424 168 L N 1.019 122.300 121.223 0.097 0.000 2.191 168 L HA -0.157 4.190 4.340 0.012 0.000 0.212 168 L C 2.465 179.383 176.870 0.080 0.000 1.103 168 L CA 0.960 55.904 54.840 0.173 0.000 0.769 168 L CB -0.385 41.733 42.059 0.098 0.000 0.908 168 L HN 0.276 nan 8.230 nan 0.000 0.438 169 Q N 0.182 119.951 119.800 -0.052 0.000 2.181 169 Q HA -0.273 4.074 4.340 0.012 0.000 0.205 169 Q C 2.045 178.030 176.000 -0.026 0.000 0.980 169 Q CA 1.705 57.472 55.803 -0.061 0.000 0.862 169 Q CB -0.187 28.524 28.738 -0.045 0.000 0.905 169 Q HN 0.651 nan 8.270 nan 0.000 0.429 170 Q N -0.906 118.837 119.800 -0.095 0.000 2.515 170 Q HA -0.057 4.291 4.340 0.012 0.000 0.212 170 Q C -0.184 175.684 176.000 -0.220 0.000 0.970 170 Q CA 0.769 56.469 55.803 -0.172 0.000 0.941 170 Q CB -0.172 28.419 28.738 -0.245 0.000 0.998 170 Q HN 0.280 nan 8.270 nan 0.000 0.518 171 Y N 0.265 120.595 120.300 0.051 0.000 2.453 171 Y HA 0.241 4.797 4.550 0.010 0.000 0.344 171 Y C 0.662 176.634 175.900 0.120 0.000 1.323 171 Y CA -1.114 57.047 58.100 0.101 0.000 1.526 171 Y CB 0.317 38.861 38.460 0.140 0.000 1.603 171 Y HN -0.010 nan 8.280 nan 0.000 0.563 172 D N -0.238 120.430 120.400 0.446 0.000 2.427 172 D HA 0.172 4.819 4.640 0.012 0.000 0.224 172 D C -0.912 175.600 176.300 0.353 0.000 1.157 172 D CA 0.092 54.300 54.000 0.346 0.000 0.828 172 D CB -0.580 40.459 40.800 0.399 0.000 0.974 172 D HN 0.280 nan 8.370 nan 0.000 0.498 173 L N 1.364 122.692 121.223 0.175 0.000 2.410 173 L HA 0.235 4.583 4.340 0.012 0.000 0.273 173 L C -0.728 176.032 176.870 -0.184 0.000 1.152 173 L CA -1.108 53.607 54.840 -0.209 0.000 0.855 173 L CB 0.755 42.612 42.059 -0.336 0.000 1.129 173 L HN 0.042 nan 8.230 nan 0.000 0.463 174 P HA -0.114 nan 4.420 nan 0.000 0.221 174 P C -0.807 176.382 177.300 -0.186 0.000 1.150 174 P CA 1.354 64.305 63.100 -0.250 0.000 0.800 174 P CB 0.129 31.628 31.700 -0.335 0.000 0.787 175 Y N -6.168 114.103 120.300 -0.048 0.000 2.702 175 Y HA 0.449 5.003 4.550 0.006 0.000 0.336 175 Y C -2.534 173.357 175.900 -0.016 0.000 1.203 175 Y CA -2.448 55.639 58.100 -0.020 0.000 1.072 175 Y CB -0.689 37.771 38.460 -0.000 0.000 1.327 175 Y HN -0.420 nan 8.280 nan 0.000 0.456 176 P HA -0.038 nan 4.420 nan 0.000 0.226 176 P C 0.080 177.669 177.300 0.483 0.000 1.153 176 P CA 1.535 64.779 63.100 0.240 0.000 0.777 176 P CB 0.320 32.121 31.700 0.169 0.000 0.794 177 E N -0.118 120.446 120.200 0.606 0.000 2.489 177 E HA 0.140 4.498 4.350 0.012 0.000 0.193 177 E C 2.003 178.985 176.600 0.637 0.000 1.057 177 E CA 0.393 57.231 56.400 0.730 0.000 0.866 177 E CB -0.770 29.331 29.700 0.668 0.000 0.916 177 E HN 0.172 nan 8.360 nan 0.000 0.500 178 A N 1.406 124.386 122.820 0.267 0.000 2.076 178 A HA -0.158 4.169 4.320 0.012 0.000 0.220 178 A C 2.119 179.624 177.584 -0.132 0.000 1.160 178 A CA 1.095 53.056 52.037 -0.125 0.000 0.653 178 A CB -0.954 17.553 19.000 -0.821 0.000 0.801 178 A HN 0.506 nan 8.150 nan 0.000 0.455 179 I N -5.240 115.264 120.570 -0.111 0.000 3.083 179 I HA 0.002 4.179 4.170 0.012 0.000 0.273 179 I C 0.847 176.682 176.117 -0.469 0.000 1.297 179 I CA 1.064 62.242 61.300 -0.204 0.000 1.452 179 I CB -0.309 37.528 38.000 -0.272 0.000 1.078 179 I HN 0.153 nan 8.210 nan 0.000 0.484 180 F N 1.862 121.580 119.950 -0.386 0.000 2.750 180 F HA 0.408 4.941 4.527 0.010 0.000 0.297 180 F C 0.334 175.772 175.800 -0.603 0.000 1.138 180 F CA -0.434 56.917 58.000 -1.083 0.000 1.346 180 F CB 0.198 38.552 39.000 -1.077 0.000 0.965 180 F HN 0.058 nan 8.300 nan 0.000 0.514 181 E N 0.700 120.990 120.200 0.150 0.000 2.158 181 E HA 0.283 4.640 4.350 0.012 0.000 0.271 181 E C 0.702 177.648 176.600 0.577 0.000 0.911 181 E CA -0.364 56.315 56.400 0.465 0.000 0.767 181 E CB 1.898 31.858 29.700 0.434 0.000 1.120 181 E HN 0.251 nan 8.360 nan 0.000 0.405 182 L N 4.252 125.792 121.223 0.528 0.000 1.989 182 L HA -0.148 4.199 4.340 0.012 0.000 0.211 182 L C -0.793 176.345 176.870 0.446 0.000 1.071 182 L CA 1.476 56.519 54.840 0.337 0.000 0.749 182 L CB -1.295 40.929 42.059 0.275 0.000 0.890 182 L HN 0.437 nan 8.230 nan 0.000 0.431 183 P HA -0.264 nan 4.420 nan 0.000 0.216 183 P C 1.590 179.089 177.300 0.332 0.000 1.157 183 P CA 1.791 65.093 63.100 0.336 0.000 0.880 183 P CB -0.080 31.773 31.700 0.255 0.000 0.791 184 F N -1.748 118.334 119.950 0.220 0.000 2.234 184 F HA -0.050 4.484 4.527 0.012 0.000 0.296 184 F C 2.154 178.066 175.800 0.187 0.000 1.089 184 F CA 0.603 58.708 58.000 0.175 0.000 1.343 184 F CB -0.566 38.496 39.000 0.104 0.000 1.040 184 F HN -0.240 nan 8.300 nan 0.000 0.498 185 F N 0.292 120.385 119.950 0.237 0.000 2.120 185 F HA -0.260 4.273 4.527 0.011 0.000 0.300 185 F C 1.518 177.155 175.800 -0.272 0.000 1.095 185 F CA 1.765 59.719 58.000 -0.077 0.000 1.249 185 F CB -0.743 38.042 39.000 -0.359 0.000 0.995 185 F HN -0.051 nan 8.300 nan 0.000 0.480 186 F N -1.312 118.667 119.950 0.048 0.000 2.811 186 F HA 0.041 4.575 4.527 0.011 0.000 0.301 186 F C 2.180 177.905 175.800 -0.124 0.000 1.151 186 F CA 0.957 58.915 58.000 -0.070 0.000 1.412 186 F CB -0.859 38.161 39.000 0.034 0.000 1.113 186 F HN 0.180 nan 8.300 nan 0.000 0.579 187 H N -1.034 117.937 119.070 -0.164 0.000 2.439 187 H HA 0.183 4.747 4.556 0.014 0.000 0.299 187 H C 0.221 175.316 175.328 -0.390 0.000 1.033 187 H CA 0.714 56.585 56.048 -0.295 0.000 1.348 187 H CB 0.462 29.962 29.762 -0.437 0.000 1.449 187 H HN -0.022 nan 8.280 nan 0.000 0.544 188 N N -0.298 118.033 118.700 -0.615 0.000 2.503 188 N HA 0.153 4.900 4.740 0.012 0.000 0.287 188 N C -2.676 172.612 175.510 -0.371 0.000 1.096 188 N CA -1.912 50.841 53.050 -0.495 0.000 0.936 188 N CB 2.278 40.511 38.487 -0.423 0.000 1.570 188 N HN 0.084 nan 8.380 nan 0.000 0.504 189 P HA 0.192 nan 4.420 nan 0.000 0.262 189 P C 0.418 177.667 177.300 -0.085 0.000 1.304 189 P CA 0.269 63.014 63.100 -0.592 0.000 0.859 189 P CB 0.768 31.997 31.700 -0.786 0.000 1.310 190 K N 0.256 120.595 120.400 -0.101 0.000 2.137 190 K HA 0.067 4.394 4.320 0.012 0.000 0.202 190 K C -0.715 175.775 176.600 -0.183 0.000 1.052 190 K CA 0.995 57.255 56.287 -0.045 0.000 0.961 190 K CB -1.198 31.241 32.500 -0.102 0.000 0.741 190 K HN 0.125 nan 8.250 nan 0.000 0.452 191 P HA -0.192 nan 4.420 nan 0.000 0.215 191 P C 1.079 178.306 177.300 -0.121 0.000 1.153 191 P CA 1.092 63.944 63.100 -0.413 0.000 0.853 191 P CB 0.023 31.534 31.700 -0.314 0.000 0.788 192 F N -0.697 119.141 119.950 -0.186 0.000 2.075 192 F HA -0.182 4.351 4.527 0.011 0.000 0.297 192 F C 1.914 177.614 175.800 -0.167 0.000 1.113 192 F CA 1.538 59.388 58.000 -0.250 0.000 1.218 192 F CB -0.890 38.016 39.000 -0.157 0.000 0.984 192 F HN -0.235 nan 8.300 nan 0.000 0.472 193 F N 0.588 120.585 119.950 0.078 0.000 2.365 193 F HA -0.116 4.419 4.527 0.013 0.000 0.300 193 F C 2.516 178.256 175.800 -0.101 0.000 1.090 193 F CA 1.469 59.459 58.000 -0.018 0.000 1.408 193 F CB -1.441 37.614 39.000 0.091 0.000 1.060 193 F HN -0.048 nan 8.300 nan 0.000 0.534 194 T N 0.461 115.062 114.554 0.078 0.000 2.643 194 T HA -0.210 4.147 4.350 0.012 0.000 0.264 194 T C 2.105 176.791 174.700 -0.023 0.000 1.045 194 T CA 1.532 63.665 62.100 0.056 0.000 1.155 194 T CB -0.621 68.315 68.868 0.112 0.000 0.863 194 T HN 0.185 nan 8.240 nan 0.000 0.420 195 L N 1.206 122.350 121.223 -0.131 0.000 2.042 195 L HA 0.021 4.368 4.340 0.012 0.000 0.210 195 L C 2.515 179.264 176.870 -0.203 0.000 1.076 195 L CA 2.010 56.744 54.840 -0.177 0.000 0.749 195 L CB -0.807 41.045 42.059 -0.345 0.000 0.893 195 L HN 0.226 nan 8.230 nan 0.000 0.432 196 A N -0.723 121.889 122.820 -0.347 0.000 1.969 196 A HA -0.226 4.101 4.320 0.012 0.000 0.218 196 A C 2.437 179.943 177.584 -0.130 0.000 1.169 196 A CA 1.707 53.576 52.037 -0.279 0.000 0.635 196 A CB -0.620 18.221 19.000 -0.265 0.000 0.810 196 A HN 0.513 nan 8.150 nan 0.000 0.445 197 K N -0.299 120.072 120.400 -0.048 0.000 2.211 197 K HA -0.171 4.156 4.320 0.012 0.000 0.203 197 K C 1.770 178.363 176.600 -0.012 0.000 1.050 197 K CA 1.642 57.905 56.287 -0.040 0.000 0.945 197 K CB -0.019 32.463 32.500 -0.029 0.000 0.732 197 K HN 0.463 nan 8.250 nan 0.000 0.451 198 E N 0.260 120.466 120.200 0.010 0.000 2.318 198 E HA 0.004 4.361 4.350 0.012 0.000 0.193 198 E C 1.467 178.172 176.600 0.175 0.000 0.998 198 E CA 0.444 56.892 56.400 0.079 0.000 0.859 198 E CB 0.210 29.970 29.700 0.101 0.000 0.812 198 E HN 0.308 nan 8.360 nan 0.000 0.492 199 L N -0.243 121.031 121.223 0.086 0.000 2.590 199 L HA 0.191 4.538 4.340 0.012 0.000 0.227 199 L C 0.146 176.995 176.870 -0.035 0.000 1.099 199 L CA -0.340 54.569 54.840 0.114 0.000 0.872 199 L CB -0.073 42.031 42.059 0.076 0.000 1.088 199 L HN 0.112 nan 8.230 nan 0.000 0.479 200 Y N 3.183 123.292 120.300 -0.318 0.000 2.881 200 Y HA -0.069 4.488 4.550 0.012 0.000 0.335 200 Y C -1.770 174.045 175.900 -0.142 0.000 1.263 200 Y CA -1.498 56.355 58.100 -0.411 0.000 1.572 200 Y CB -0.056 38.214 38.460 -0.316 0.000 1.237 200 Y HN -0.062 nan 8.280 nan 0.000 0.568 201 P HA 0.052 nan 4.420 nan 0.000 0.262 201 P C 0.519 177.845 177.300 0.044 0.000 1.182 201 P CA 1.981 65.050 63.100 -0.051 0.000 0.761 201 P CB 0.510 32.158 31.700 -0.088 0.000 0.795 202 G N 3.095 111.922 108.800 0.044 0.000 2.278 202 G HA2 -0.238 3.730 3.960 0.012 0.000 0.210 202 G HA3 -0.238 3.730 3.960 0.012 0.000 0.210 202 G C 1.185 176.074 174.900 -0.019 0.000 1.000 202 G CA -0.040 45.079 45.100 0.032 0.000 0.635 202 G HN 0.449 nan 8.290 nan 0.000 0.495 203 N N -0.104 118.567 118.700 -0.048 0.000 2.354 203 N HA 0.237 4.984 4.740 0.012 0.000 0.179 203 N C 0.250 175.450 175.510 -0.518 0.000 1.021 203 N CA 0.988 53.870 53.050 -0.280 0.000 0.887 203 N CB -0.042 38.234 38.487 -0.353 0.000 0.974 203 N HN 0.607 nan 8.380 nan 0.000 0.437 204 Y N -0.583 119.716 120.300 -0.001 0.000 2.605 204 Y HA 0.482 5.039 4.550 0.012 0.000 0.343 204 Y C -0.086 175.806 175.900 -0.013 0.000 1.036 204 Y CA -1.111 56.989 58.100 0.000 0.000 1.065 204 Y CB 1.528 39.987 38.460 -0.001 0.000 1.288 204 Y HN -0.431 nan 8.280 nan 0.000 0.481 205 K N 1.839 122.340 120.400 0.169 0.000 2.156 205 K HA 0.493 4.820 4.320 0.012 0.000 0.250 205 K C -2.789 173.825 176.600 0.022 0.000 0.955 205 K CA -2.022 54.322 56.287 0.094 0.000 0.855 205 K CB 1.208 33.783 32.500 0.127 0.000 1.101 205 K HN 0.210 nan 8.250 nan 0.000 0.434 206 P HA -0.039 nan 4.420 nan 0.000 0.269 206 P C -1.131 176.240 177.300 0.118 0.000 1.217 206 P CA -0.179 62.737 63.100 -0.307 0.000 0.783 206 P CB 0.433 31.720 31.700 -0.689 0.000 0.898 207 N N -0.572 118.348 118.700 0.367 0.000 2.725 207 N HA 0.228 4.975 4.740 0.012 0.000 0.312 207 N C 0.839 176.573 175.510 0.374 0.000 1.295 207 N CA -0.940 52.314 53.050 0.339 0.000 0.914 207 N CB -0.394 38.242 38.487 0.248 0.000 1.177 207 N HN 0.079 nan 8.380 nan 0.000 0.601 208 V N -0.355 119.738 119.914 0.298 0.000 2.453 208 V HA -0.254 3.873 4.120 0.012 0.000 0.252 208 V C 1.508 177.759 176.094 0.260 0.000 1.068 208 V CA 2.670 65.145 62.300 0.291 0.000 1.070 208 V CB -1.275 30.649 31.823 0.168 0.000 0.664 208 V HN 0.829 nan 8.190 nan 0.000 0.461 209 T N -0.372 114.264 114.554 0.137 0.000 2.708 209 T HA -0.185 4.172 4.350 0.012 0.000 0.266 209 T C 1.682 176.423 174.700 0.068 0.000 1.037 209 T CA 1.906 64.048 62.100 0.070 0.000 1.146 209 T CB -0.497 68.305 68.868 -0.111 0.000 0.865 209 T HN 0.721 nan 8.240 nan 0.000 0.435 210 H N -0.339 118.766 119.070 0.059 0.000 2.357 210 H HA -0.039 4.524 4.556 0.012 0.000 0.301 210 H C 2.222 177.515 175.328 -0.059 0.000 1.082 210 H CA 1.389 57.399 56.048 -0.064 0.000 1.342 210 H CB -0.480 29.135 29.762 -0.245 0.000 1.389 210 H HN 0.403 nan 8.280 nan 0.000 0.511 211 Y N 0.133 120.596 120.300 0.271 0.000 2.274 211 Y HA -0.189 4.368 4.550 0.012 0.000 0.290 211 Y C 2.563 178.599 175.900 0.227 0.000 1.145 211 Y CA 0.735 58.957 58.100 0.203 0.000 1.203 211 Y CB -0.639 37.924 38.460 0.173 0.000 0.984 211 Y HN 0.090 nan 8.280 nan 0.000 0.533 212 F N 0.325 120.418 119.950 0.238 0.000 2.102 212 F HA -0.209 4.325 4.527 0.012 0.000 0.298 212 F C 1.840 177.756 175.800 0.194 0.000 1.105 212 F CA 1.377 59.506 58.000 0.216 0.000 1.239 212 F CB -0.840 38.262 39.000 0.169 0.000 0.991 212 F HN -0.061 nan 8.300 nan 0.000 0.474 213 L N 0.108 121.284 121.223 -0.079 0.000 1.990 213 L HA -0.259 4.089 4.340 0.012 0.000 0.213 213 L C 2.640 179.477 176.870 -0.055 0.000 1.072 213 L CA 1.849 56.590 54.840 -0.166 0.000 0.755 213 L CB -1.002 41.038 42.059 -0.031 0.000 0.889 213 L HN 0.112 nan 8.230 nan 0.000 0.432 214 R N 0.637 121.168 120.500 0.052 0.000 2.117 214 R HA -0.223 4.124 4.340 0.012 0.000 0.243 214 R C 2.058 178.413 176.300 0.092 0.000 1.143 214 R CA 1.755 57.918 56.100 0.105 0.000 0.968 214 R CB -0.802 29.607 30.300 0.182 0.000 0.863 214 R HN 0.233 nan 8.270 nan 0.000 0.444 215 L N -0.258 120.992 121.223 0.045 0.000 1.988 215 L HA -0.015 4.333 4.340 0.012 0.000 0.207 215 L C 1.895 178.672 176.870 -0.155 0.000 1.071 215 L CA 1.561 56.367 54.840 -0.058 0.000 0.744 215 L CB -1.017 41.037 42.059 -0.008 0.000 0.893 215 L HN 0.264 nan 8.230 nan 0.000 0.433 216 L N -0.310 120.816 121.223 -0.162 0.000 2.085 216 L HA -0.330 4.017 4.340 0.012 0.000 0.218 216 L C 2.661 179.498 176.870 -0.056 0.000 1.080 216 L CA 2.368 57.141 54.840 -0.112 0.000 0.776 216 L CB -1.231 40.710 42.059 -0.196 0.000 0.891 216 L HN 0.599 nan 8.230 nan 0.000 0.437 217 H N -0.996 118.014 119.070 -0.099 0.000 2.326 217 H HA -0.118 4.446 4.556 0.012 0.000 0.301 217 H C 1.922 177.210 175.328 -0.067 0.000 1.081 217 H CA 1.903 57.912 56.048 -0.065 0.000 1.334 217 H CB -0.144 29.590 29.762 -0.046 0.000 1.385 217 H HN 0.293 nan 8.280 nan 0.000 0.504 218 D N 0.723 120.989 120.400 -0.224 0.000 2.116 218 D HA -0.138 4.509 4.640 0.012 0.000 0.193 218 D C 1.401 177.539 176.300 -0.269 0.000 0.998 218 D CA 1.361 55.199 54.000 -0.270 0.000 0.836 218 D CB -0.173 40.546 40.800 -0.136 0.000 0.951 218 D HN 0.469 nan 8.370 nan 0.000 0.449 219 K N -0.029 120.224 120.400 -0.245 0.000 2.569 219 K HA 0.169 4.497 4.320 0.012 0.000 0.193 219 K C 0.902 177.415 176.600 -0.146 0.000 1.026 219 K CA 0.389 56.550 56.287 -0.211 0.000 1.093 219 K CB 0.136 32.478 32.500 -0.263 0.000 0.849 219 K HN 0.133 nan 8.250 nan 0.000 0.509 220 G N 1.461 110.149 108.800 -0.188 0.000 2.273 220 G HA2 -0.257 3.710 3.960 0.012 0.000 0.280 220 G HA3 -0.257 3.710 3.960 0.012 0.000 0.280 220 G C 0.399 175.265 174.900 -0.058 0.000 1.047 220 G CA 0.031 45.049 45.100 -0.137 0.000 0.869 220 G HN 0.382 nan 8.290 nan 0.000 0.502 221 L N -1.545 119.656 121.223 -0.036 0.000 2.717 221 L HA 0.375 4.722 4.340 0.012 0.000 0.239 221 L C 1.088 177.968 176.870 0.016 0.000 1.086 221 L CA -0.292 54.555 54.840 0.011 0.000 0.897 221 L CB 0.306 42.398 42.059 0.054 0.000 1.214 221 L HN 0.302 nan 8.230 nan 0.000 0.508 222 L N 0.870 122.109 121.223 0.026 0.000 2.283 222 L HA 0.111 4.458 4.340 0.012 0.000 0.287 222 L C 0.637 177.534 176.870 0.046 0.000 1.073 222 L CA 0.331 55.194 54.840 0.039 0.000 0.822 222 L CB 1.082 43.184 42.059 0.073 0.000 1.186 222 L HN -0.038 nan 8.230 nan 0.000 0.436 223 L N 4.441 125.674 121.223 0.017 0.000 2.049 223 L HA 0.243 4.590 4.340 0.012 0.000 0.203 223 L C 0.696 177.578 176.870 0.020 0.000 1.074 223 L CA 1.184 56.031 54.840 0.011 0.000 0.749 223 L CB -0.181 41.868 42.059 -0.017 0.000 0.907 223 L HN 0.834 nan 8.230 nan 0.000 0.439 224 R N -1.329 119.186 120.500 0.026 0.000 2.629 224 R HA 0.524 4.871 4.340 0.012 0.000 0.266 224 R C -2.116 174.234 176.300 0.084 0.000 1.051 224 R CA -0.501 55.622 56.100 0.038 0.000 0.895 224 R CB 1.054 31.403 30.300 0.082 0.000 1.246 224 R HN 0.012 nan 8.270 nan 0.000 0.459 225 L N 3.764 124.996 121.223 0.017 0.000 2.316 225 L HA 0.534 4.881 4.340 0.012 0.000 0.280 225 L C -1.840 175.073 176.870 0.072 0.000 1.006 225 L CA -0.311 54.582 54.840 0.089 0.000 0.836 225 L CB 0.897 42.980 42.059 0.040 0.000 1.221 225 L HN 0.642 nan 8.230 nan 0.000 0.418 226 Y N 3.314 123.725 120.300 0.186 0.000 2.328 226 Y HA 0.615 5.172 4.550 0.012 0.000 0.337 226 Y C 0.720 176.856 175.900 0.393 0.000 1.008 226 Y CA -0.206 58.091 58.100 0.328 0.000 1.129 226 Y CB 1.924 40.617 38.460 0.389 0.000 1.185 226 Y HN 0.680 nan 8.280 nan 0.000 0.476 227 T N 2.246 117.041 114.554 0.401 0.000 2.900 227 T HA 0.245 4.602 4.350 0.012 0.000 0.295 227 T C 0.085 174.801 174.700 0.027 0.000 1.044 227 T CA -0.566 61.662 62.100 0.212 0.000 0.995 227 T CB 1.618 70.553 68.868 0.113 0.000 1.072 227 T HN 0.787 nan 8.240 nan 0.000 0.473 228 Q N 1.679 121.332 119.800 -0.246 0.000 2.282 228 Q HA 0.201 4.548 4.340 0.012 0.000 0.206 228 Q C -0.045 175.693 176.000 -0.437 0.000 0.878 228 Q CA -0.258 55.254 55.803 -0.484 0.000 0.944 228 Q CB 0.395 28.625 28.738 -0.848 0.000 1.100 228 Q HN 0.522 nan 8.270 nan 0.000 0.509 229 N N 1.094 119.669 118.700 -0.210 0.000 2.445 229 N HA 0.164 4.911 4.740 0.012 0.000 0.264 229 N C 0.764 176.222 175.510 -0.086 0.000 1.227 229 N CA 0.075 53.038 53.050 -0.146 0.000 0.963 229 N CB 0.852 39.309 38.487 -0.050 0.000 1.188 229 N HN 0.168 nan 8.380 nan 0.000 0.491 230 I N -2.733 117.807 120.570 -0.050 0.000 4.147 230 I HA 0.265 4.442 4.170 0.012 0.000 0.329 230 I C 0.323 176.501 176.117 0.101 0.000 1.424 230 I CA -0.288 60.999 61.300 -0.021 0.000 1.127 230 I CB 0.144 38.105 38.000 -0.065 0.000 1.128 230 I HN 0.214 nan 8.210 nan 0.000 0.417 231 D N 1.433 121.879 120.400 0.077 0.000 2.363 231 D HA 0.066 4.713 4.640 0.012 0.000 0.220 231 D C 1.838 178.178 176.300 0.066 0.000 0.994 231 D CA 0.879 54.933 54.000 0.089 0.000 0.890 231 D CB -0.155 40.642 40.800 -0.004 0.000 0.906 231 D HN 0.435 nan 8.370 nan 0.000 0.530 232 G N 0.381 109.210 108.800 0.048 0.000 2.175 232 G HA2 -0.364 3.604 3.960 0.012 0.000 0.265 232 G HA3 -0.364 3.604 3.960 0.012 0.000 0.265 232 G C 0.996 175.868 174.900 -0.046 0.000 0.979 232 G CA 0.661 45.770 45.100 0.014 0.000 0.663 232 G HN 0.448 nan 8.290 nan 0.000 0.533 233 L N -0.658 120.501 121.223 -0.105 0.000 2.265 233 L HA -0.030 4.317 4.340 0.012 0.000 0.215 233 L C 2.700 179.407 176.870 -0.273 0.000 1.117 233 L CA 1.748 56.402 54.840 -0.310 0.000 0.782 233 L CB -0.353 41.282 42.059 -0.706 0.000 0.914 233 L HN 0.315 nan 8.230 nan 0.000 0.441 234 E N 0.230 120.391 120.200 -0.066 0.000 2.017 234 E HA -0.166 4.192 4.350 0.012 0.000 0.193 234 E C 2.280 178.848 176.600 -0.053 0.000 0.997 234 E CA 1.073 57.472 56.400 -0.001 0.000 0.804 234 E CB -0.123 29.601 29.700 0.040 0.000 0.757 234 E HN 0.294 nan 8.360 nan 0.000 0.448 235 R N 0.318 120.791 120.500 -0.044 0.000 2.083 235 R HA -0.131 4.216 4.340 0.012 0.000 0.237 235 R C 2.389 178.665 176.300 -0.040 0.000 1.137 235 R CA 1.508 57.585 56.100 -0.038 0.000 0.951 235 R CB -0.752 29.536 30.300 -0.020 0.000 0.851 235 R HN 0.089 nan 8.270 nan 0.000 0.434 236 V N 1.363 121.243 119.914 -0.057 0.000 2.392 236 V HA -0.261 3.866 4.120 0.012 0.000 0.249 236 V C 2.413 178.472 176.094 -0.059 0.000 1.059 236 V CA 2.149 64.418 62.300 -0.050 0.000 1.051 236 V CB -0.634 31.149 31.823 -0.067 0.000 0.658 236 V HN 0.499 nan 8.190 nan 0.000 0.455 237 S N 0.284 115.896 115.700 -0.147 0.000 2.500 237 S HA 0.066 4.543 4.470 0.012 0.000 0.239 237 S C 1.562 176.177 174.600 0.025 0.000 0.989 237 S CA 0.971 59.055 58.200 -0.194 0.000 0.951 237 S CB -0.106 62.904 63.200 -0.316 0.000 0.759 237 S HN 1.439 nan 8.310 nan 0.000 0.523 238 G N 0.521 109.328 108.800 0.011 0.000 2.167 238 G HA2 -0.166 3.801 3.960 0.012 0.000 0.194 238 G HA3 -0.166 3.801 3.960 0.012 0.000 0.194 238 G C -0.209 174.687 174.900 -0.006 0.000 1.027 238 G CA -0.131 44.990 45.100 0.036 0.000 0.717 238 G HN 0.560 nan 8.290 nan 0.000 0.501 239 I N 2.564 123.096 120.570 -0.063 0.000 2.304 239 I HA 0.278 4.456 4.170 0.012 0.000 0.291 239 I C -1.425 174.581 176.117 -0.185 0.000 1.018 239 I CA -2.310 58.886 61.300 -0.172 0.000 1.260 239 I CB 1.340 39.251 38.000 -0.149 0.000 1.390 239 I HN -0.040 nan 8.210 nan 0.000 0.475 240 P HA 0.006 nan 4.420 nan 0.000 0.268 240 P C 0.536 177.763 177.300 -0.122 0.000 1.205 240 P CA -0.114 62.900 63.100 -0.143 0.000 0.771 240 P CB 1.014 32.641 31.700 -0.123 0.000 0.858 241 A N 3.474 126.254 122.820 -0.067 0.000 1.997 241 A HA -0.240 4.087 4.320 0.012 0.000 0.221 241 A C 2.146 179.696 177.584 -0.057 0.000 1.172 241 A CA 2.456 54.462 52.037 -0.051 0.000 0.645 241 A CB -1.601 17.383 19.000 -0.026 0.000 0.813 241 A HN 0.680 nan 8.150 nan 0.000 0.454 242 S N -1.536 114.132 115.700 -0.053 0.000 2.561 242 S HA 0.025 4.502 4.470 0.012 0.000 0.225 242 S C 1.389 175.955 174.600 -0.057 0.000 0.977 242 S CA 0.888 59.063 58.200 -0.042 0.000 0.926 242 S CB 0.005 63.193 63.200 -0.020 0.000 0.769 242 S HN 0.438 nan 8.310 nan 0.000 0.533 243 K N 0.641 120.986 120.400 -0.091 0.000 2.374 243 K HA 0.411 4.739 4.320 0.012 0.000 0.196 243 K C 0.101 176.636 176.600 -0.108 0.000 1.023 243 K CA 0.011 56.241 56.287 -0.094 0.000 1.103 243 K CB 0.108 32.520 32.500 -0.147 0.000 0.848 243 K HN 0.441 nan 8.250 nan 0.000 0.528 244 L N 0.885 122.043 121.223 -0.109 0.000 2.325 244 L HA 0.389 4.736 4.340 0.012 0.000 0.278 244 L C -0.446 176.337 176.870 -0.145 0.000 1.023 244 L CA -0.926 53.849 54.840 -0.107 0.000 0.811 244 L CB 2.121 44.141 42.059 -0.065 0.000 1.249 244 L HN -0.359 nan 8.230 nan 0.000 0.431 245 V N 2.413 122.212 119.914 -0.192 0.000 2.398 245 V HA 0.174 4.302 4.120 0.012 0.000 0.282 245 V C -0.455 175.646 176.094 0.011 0.000 1.014 245 V CA -0.544 61.651 62.300 -0.175 0.000 0.838 245 V CB 1.577 33.068 31.823 -0.552 0.000 1.018 245 V HN 0.718 nan 8.190 nan 0.000 0.432 246 E N 3.532 123.761 120.200 0.047 0.000 1.932 246 E HA 0.350 4.707 4.350 0.012 0.000 0.259 246 E C 1.247 177.916 176.600 0.115 0.000 1.099 246 E CA -0.012 56.432 56.400 0.074 0.000 0.970 246 E CB 1.159 30.876 29.700 0.028 0.000 1.143 246 E HN 0.813 nan 8.360 nan 0.000 0.441 247 A N 1.774 124.718 122.820 0.207 0.000 2.125 247 A HA -0.182 4.145 4.320 0.012 0.000 0.219 247 A C 1.175 178.782 177.584 0.038 0.000 1.156 247 A CA 1.244 53.400 52.037 0.197 0.000 0.671 247 A CB -0.214 19.012 19.000 0.378 0.000 0.794 247 A HN 0.511 nan 8.150 nan 0.000 0.459 248 H N -1.534 117.484 119.070 -0.086 0.000 2.542 248 H HA 0.425 4.988 4.556 0.011 0.000 0.283 248 H C 1.128 176.388 175.328 -0.113 0.000 1.059 248 H CA 0.433 56.401 56.048 -0.133 0.000 1.162 248 H CB 0.225 29.878 29.762 -0.182 0.000 1.539 248 H HN 0.704 nan 8.280 nan 0.000 0.543 249 G N -0.352 108.448 108.800 -0.000 0.000 2.660 249 G HA2 -0.083 3.884 3.960 0.012 0.000 0.247 249 G HA3 -0.083 3.884 3.960 0.012 0.000 0.247 249 G C -0.393 174.457 174.900 -0.082 0.000 1.328 249 G CA -0.313 44.759 45.100 -0.047 0.000 0.884 249 G HN 0.482 nan 8.290 nan 0.000 0.531 250 T N -1.915 112.559 114.554 -0.133 0.000 2.868 250 T HA 0.654 5.012 4.350 0.012 0.000 0.306 250 T C 0.236 174.791 174.700 -0.241 0.000 1.224 250 T CA 0.132 62.142 62.100 -0.150 0.000 1.012 250 T CB 1.222 70.067 68.868 -0.039 0.000 1.221 250 T HN 0.863 nan 8.240 nan 0.000 0.499 251 F N 1.643 121.566 119.950 -0.046 0.000 2.754 251 F HA 0.360 4.894 4.527 0.011 0.000 0.297 251 F C 2.513 178.268 175.800 -0.075 0.000 1.122 251 F CA 0.379 58.317 58.000 -0.104 0.000 1.400 251 F CB -0.332 38.423 39.000 -0.408 0.000 1.117 251 F HN 0.739 nan 8.300 nan 0.000 0.587 252 A N -0.326 122.556 122.820 0.103 0.000 2.076 252 A HA -0.061 4.266 4.320 0.012 0.000 0.220 252 A C 1.221 178.878 177.584 0.122 0.000 1.160 252 A CA 1.410 53.502 52.037 0.091 0.000 0.653 252 A CB -0.709 18.324 19.000 0.055 0.000 0.801 252 A HN 0.285 nan 8.150 nan 0.000 0.455 253 S N -2.449 113.324 115.700 0.122 0.000 2.549 253 S HA 0.790 5.267 4.470 0.012 0.000 0.280 253 S C -0.660 174.036 174.600 0.159 0.000 1.109 253 S CA -0.093 58.186 58.200 0.133 0.000 0.905 253 S CB 1.789 65.037 63.200 0.079 0.000 1.081 253 S HN 1.310 nan 8.310 nan 0.000 0.477 254 A N 1.636 124.580 122.820 0.208 0.000 2.413 254 A HA 0.922 5.249 4.320 0.012 0.000 0.307 254 A C -0.410 177.316 177.584 0.237 0.000 1.087 254 A CA -0.835 51.346 52.037 0.239 0.000 0.750 254 A CB 1.764 20.955 19.000 0.318 0.000 1.296 254 A HN 0.859 nan 8.150 nan 0.000 0.423 255 T N 0.466 115.136 114.554 0.193 0.000 2.893 255 T HA 0.391 4.749 4.350 0.012 0.000 0.293 255 T C -0.487 174.342 174.700 0.215 0.000 1.027 255 T CA -0.278 61.923 62.100 0.168 0.000 0.988 255 T CB 1.174 70.075 68.868 0.054 0.000 1.043 255 T HN 1.002 nan 8.240 nan 0.000 0.461 256 C N 3.598 123.059 119.300 0.269 0.000 2.632 256 C HA 0.326 4.793 4.460 0.012 0.000 0.415 256 C C 2.220 177.306 174.990 0.161 0.000 1.332 256 C CA 0.272 59.438 59.018 0.248 0.000 1.874 256 C CB -0.738 27.183 27.740 0.302 0.000 2.596 256 C HN 1.072 nan 8.230 nan 0.000 0.590 257 T N 2.539 117.200 114.554 0.179 0.000 3.085 257 T HA -0.025 4.333 4.350 0.012 0.000 0.263 257 T C 1.157 175.937 174.700 0.135 0.000 1.127 257 T CA 1.110 63.328 62.100 0.196 0.000 1.103 257 T CB -0.049 69.055 68.868 0.393 0.000 0.921 257 T HN 0.598 nan 8.240 nan 0.000 0.510 258 V N 0.748 120.729 119.914 0.111 0.000 2.806 258 V HA 0.090 4.217 4.120 0.012 0.000 0.239 258 V C 2.636 178.758 176.094 0.047 0.000 1.113 258 V CA 0.832 63.168 62.300 0.061 0.000 1.137 258 V CB 0.524 32.384 31.823 0.061 0.000 0.865 258 V HN 0.835 nan 8.190 nan 0.000 0.482 259 C N -1.234 118.106 119.300 0.066 0.000 3.228 259 C HA 0.332 4.799 4.460 0.012 0.000 0.290 259 C C 0.987 175.998 174.990 0.036 0.000 1.301 259 C CA -0.362 58.684 59.018 0.047 0.000 1.703 259 C CB 0.272 28.046 27.740 0.056 0.000 2.141 259 C HN 0.590 nan 8.230 nan 0.000 0.656 260 Q N 0.064 119.894 119.800 0.051 0.000 2.493 260 Q HA -0.174 4.173 4.340 0.012 0.000 0.260 260 Q C -0.251 175.735 176.000 -0.024 0.000 0.905 260 Q CA 1.184 57.000 55.803 0.022 0.000 1.140 260 Q CB -1.872 26.868 28.738 0.004 0.000 1.435 260 Q HN 0.826 nan 8.270 nan 0.000 0.581 261 R N 1.404 121.881 120.500 -0.039 0.000 2.441 261 R HA 0.372 4.719 4.340 0.012 0.000 0.284 261 R C -2.068 173.956 176.300 -0.460 0.000 1.070 261 R CA -1.393 54.566 56.100 -0.235 0.000 1.047 261 R CB 0.496 30.641 30.300 -0.257 0.000 1.016 261 R HN -0.062 nan 8.270 nan 0.000 0.477 262 P HA 0.312 nan 4.420 nan 0.000 0.281 262 P C -1.121 175.728 177.300 -0.751 0.000 1.249 262 P CA -0.296 62.552 63.100 -0.420 0.000 0.810 262 P CB 0.702 32.271 31.700 -0.220 0.000 1.008 263 F N 0.146 120.127 119.950 0.052 0.000 2.615 263 F HA 0.370 4.904 4.527 0.012 0.000 0.312 263 F C -2.420 173.425 175.800 0.075 0.000 1.119 263 F CA -2.199 55.838 58.000 0.060 0.000 0.979 263 F CB 1.633 40.675 39.000 0.068 0.000 1.266 263 F HN 0.129 nan 8.300 nan 0.000 0.444 264 P HA 0.161 nan 4.420 nan 0.000 0.271 264 P C 0.835 178.270 177.300 0.226 0.000 1.216 264 P CA 0.047 63.261 63.100 0.191 0.000 0.776 264 P CB 0.910 32.697 31.700 0.147 0.000 0.881 265 G N 2.405 111.341 108.800 0.228 0.000 2.485 265 G HA2 -0.282 3.686 3.960 0.012 0.000 0.221 265 G HA3 -0.282 3.686 3.960 0.012 0.000 0.221 265 G C 1.005 176.086 174.900 0.302 0.000 1.115 265 G CA 0.671 45.959 45.100 0.313 0.000 0.751 265 G HN 0.483 nan 8.290 nan 0.000 0.567 266 E N 0.698 121.021 120.200 0.206 0.000 2.204 266 E HA -0.009 4.348 4.350 0.012 0.000 0.194 266 E C 1.930 178.581 176.600 0.085 0.000 0.989 266 E CA 0.977 57.464 56.400 0.145 0.000 0.824 266 E CB -0.110 29.654 29.700 0.107 0.000 0.756 266 E HN 0.293 nan 8.360 nan 0.000 0.477 267 D N 0.119 120.577 120.400 0.096 0.000 2.178 267 D HA -0.089 4.559 4.640 0.012 0.000 0.202 267 D C 1.709 177.988 176.300 -0.035 0.000 0.974 267 D CA 0.887 54.907 54.000 0.033 0.000 0.841 267 D CB 0.005 40.840 40.800 0.057 0.000 0.953 267 D HN 0.422 nan 8.370 nan 0.000 0.478 268 I N -2.096 118.474 120.570 -0.001 0.000 3.956 268 I HA 0.253 4.430 4.170 0.012 0.000 0.333 268 I C 1.876 177.905 176.117 -0.148 0.000 1.302 268 I CA -0.225 61.036 61.300 -0.066 0.000 1.122 268 I CB 0.213 38.214 38.000 0.001 0.000 1.013 268 I HN -0.202 nan 8.210 nan 0.000 0.405 269 R N 2.254 122.664 120.500 -0.151 0.000 2.073 269 R HA -0.139 4.208 4.340 0.012 0.000 0.234 269 R C 2.265 178.395 176.300 -0.284 0.000 1.134 269 R CA 1.935 57.829 56.100 -0.343 0.000 0.952 269 R CB -0.384 29.818 30.300 -0.164 0.000 0.850 269 R HN 0.480 nan 8.270 nan 0.000 0.433 270 A N 1.799 124.516 122.820 -0.172 0.000 1.859 270 A HA -0.263 4.064 4.320 0.012 0.000 0.218 270 A C 1.796 179.275 177.584 -0.175 0.000 1.209 270 A CA 2.147 54.096 52.037 -0.146 0.000 0.639 270 A CB -0.981 17.955 19.000 -0.107 0.000 0.835 270 A HN 0.524 nan 8.150 nan 0.000 0.450 271 D N -0.400 119.888 120.400 -0.187 0.000 2.116 271 D HA -0.138 4.509 4.640 0.012 0.000 0.193 271 D C 2.064 178.216 176.300 -0.247 0.000 0.998 271 D CA 1.687 55.561 54.000 -0.209 0.000 0.836 271 D CB -0.734 39.925 40.800 -0.234 0.000 0.951 271 D HN 0.212 nan 8.370 nan 0.000 0.449 272 V N 1.184 120.918 119.914 -0.299 0.000 2.392 272 V HA -0.241 3.886 4.120 0.012 0.000 0.249 272 V C 2.384 178.339 176.094 -0.232 0.000 1.059 272 V CA 1.231 63.356 62.300 -0.292 0.000 1.051 272 V CB -0.318 31.298 31.823 -0.346 0.000 0.658 272 V HN 0.211 nan 8.190 nan 0.000 0.455 273 M N -0.206 119.248 119.600 -0.244 0.000 2.254 273 M HA 0.053 4.540 4.480 0.012 0.000 0.265 273 M C 2.119 178.347 176.300 -0.120 0.000 1.066 273 M CA 1.703 56.901 55.300 -0.170 0.000 1.123 273 M CB -1.313 31.189 32.600 -0.164 0.000 1.388 273 M HN 0.376 nan 8.290 nan 0.000 0.425 274 A N -0.434 122.310 122.820 -0.127 0.000 2.259 274 A HA 0.022 4.349 4.320 0.012 0.000 0.208 274 A C 0.304 177.833 177.584 -0.092 0.000 1.201 274 A CA 0.340 52.318 52.037 -0.099 0.000 0.824 274 A CB -0.426 18.515 19.000 -0.099 0.000 0.838 274 A HN 0.523 nan 8.150 nan 0.000 0.485 275 D N -1.209 119.130 120.400 -0.100 0.000 3.059 275 D HA -0.147 4.500 4.640 0.012 0.000 0.220 275 D C 0.123 176.360 176.300 -0.105 0.000 1.169 275 D CA 1.127 55.081 54.000 -0.077 0.000 0.902 275 D CB -1.000 39.779 40.800 -0.034 0.000 1.116 275 D HN 0.655 nan 8.370 nan 0.000 0.417 276 R N -0.100 120.305 120.500 -0.158 0.000 2.428 276 R HA 0.513 4.860 4.340 0.012 0.000 0.294 276 R C 0.111 176.232 176.300 -0.298 0.000 1.000 276 R CA -0.778 55.217 56.100 -0.175 0.000 0.960 276 R CB 1.635 31.844 30.300 -0.151 0.000 1.076 276 R HN -0.168 nan 8.270 nan 0.000 0.475 277 V N 5.605 125.350 119.914 -0.282 0.000 2.446 277 V HA 0.086 4.214 4.120 0.012 0.000 0.276 277 V C -1.734 174.134 176.094 -0.377 0.000 1.030 277 V CA -1.326 60.716 62.300 -0.429 0.000 1.033 277 V CB 0.497 32.200 31.823 -0.201 0.000 0.993 277 V HN 0.656 nan 8.190 nan 0.000 0.477 278 P HA 0.210 nan 4.420 nan 0.000 0.267 278 P C -0.476 176.735 177.300 -0.148 0.000 1.209 278 P CA 0.073 63.004 63.100 -0.283 0.000 0.763 278 P CB 0.527 32.074 31.700 -0.255 0.000 0.816 279 R N 2.001 122.418 120.500 -0.138 0.000 2.562 279 R HA 0.360 4.707 4.340 0.012 0.000 0.298 279 R C -0.275 175.957 176.300 -0.114 0.000 0.961 279 R CA -0.770 55.276 56.100 -0.089 0.000 0.881 279 R CB 1.603 31.858 30.300 -0.075 0.000 1.159 279 R HN 0.509 nan 8.270 nan 0.000 0.450 280 C N 4.934 124.198 119.300 -0.061 0.000 2.592 280 C HA 0.084 4.552 4.460 0.012 0.000 0.408 280 C C -0.932 174.032 174.990 -0.043 0.000 1.436 280 C CA -1.396 57.589 59.018 -0.055 0.000 1.595 280 C CB -0.023 27.770 27.740 0.089 0.000 2.487 280 C HN 0.660 nan 8.230 nan 0.000 0.610 281 P HA -0.089 nan 4.420 nan 0.000 0.222 281 P C 1.288 178.608 177.300 0.034 0.000 1.147 281 P CA 1.202 64.287 63.100 -0.025 0.000 0.790 281 P CB 0.029 31.719 31.700 -0.016 0.000 0.780 282 V N -0.418 119.545 119.914 0.082 0.000 2.403 282 V HA -0.093 4.034 4.120 0.012 0.000 0.239 282 V C 2.377 178.503 176.094 0.054 0.000 1.041 282 V CA 1.908 64.255 62.300 0.078 0.000 1.051 282 V CB -1.233 30.654 31.823 0.106 0.000 0.704 282 V HN 0.234 nan 8.190 nan 0.000 0.472 283 C N -0.255 119.082 119.300 0.061 0.000 3.038 283 C HA 0.381 4.849 4.460 0.012 0.000 0.279 283 C C 1.900 176.909 174.990 0.031 0.000 1.276 283 C CA 0.199 59.243 59.018 0.043 0.000 1.697 283 C CB -0.804 26.965 27.740 0.049 0.000 2.032 283 C HN 0.885 nan 8.230 nan 0.000 0.636 284 T N -2.556 112.013 114.554 0.025 0.000 8.089 284 T HA -0.157 4.200 4.350 0.012 0.000 0.315 284 T C 0.679 175.390 174.700 0.019 0.000 2.025 284 T CA 1.353 63.457 62.100 0.007 0.000 3.021 284 T CB -2.671 66.196 68.868 -0.003 0.000 2.356 284 T HN 1.718 nan 8.240 nan 0.000 1.220 285 G N 0.161 108.989 108.800 0.046 0.000 2.716 285 G HA2 0.462 4.429 3.960 0.012 0.000 0.251 285 G HA3 0.462 4.429 3.960 0.012 0.000 0.251 285 G C 0.163 175.114 174.900 0.086 0.000 1.224 285 G CA -0.147 44.997 45.100 0.073 0.000 0.891 285 G HN 0.959 nan 8.290 nan 0.000 0.561 286 V N 0.113 120.106 119.914 0.132 0.000 2.529 286 V HA 0.111 4.238 4.120 0.012 0.000 0.292 286 V C 0.505 176.723 176.094 0.206 0.000 1.028 286 V CA -0.210 62.188 62.300 0.163 0.000 1.074 286 V CB 1.150 33.094 31.823 0.202 0.000 0.958 286 V HN 0.396 nan 8.190 nan 0.000 0.481 287 V N 6.476 126.501 119.914 0.185 0.000 2.407 287 V HA 0.396 4.523 4.120 0.012 0.000 0.278 287 V C 0.184 176.476 176.094 0.330 0.000 1.037 287 V CA -0.507 61.918 62.300 0.209 0.000 0.900 287 V CB 1.380 33.248 31.823 0.074 0.000 0.983 287 V HN 0.901 nan 8.190 nan 0.000 0.459 288 K N 6.729 127.280 120.400 0.251 0.000 2.345 288 K HA 0.538 4.866 4.320 0.012 0.000 0.255 288 K C -2.924 173.753 176.600 0.129 0.000 0.934 288 K CA -2.121 54.272 56.287 0.177 0.000 0.801 288 K CB 2.489 34.860 32.500 -0.215 0.000 1.137 288 K HN 0.294 nan 8.250 nan 0.000 0.424 289 P HA -0.096 nan 4.420 nan 0.000 0.263 289 P C -0.904 176.412 177.300 0.027 0.000 1.168 289 P CA 0.339 63.597 63.100 0.263 0.000 0.759 289 P CB 0.336 32.341 31.700 0.509 0.000 0.782 290 D N 3.400 123.806 120.400 0.010 0.000 2.885 290 D HA 0.055 4.702 4.640 0.012 0.000 0.234 290 D C 0.293 176.538 176.300 -0.092 0.000 1.129 290 D CA 0.564 54.535 54.000 -0.047 0.000 0.991 290 D CB -0.413 40.379 40.800 -0.014 0.000 1.137 290 D HN 0.134 nan 8.370 nan 0.000 0.459 291 I N 1.073 121.584 120.570 -0.098 0.000 2.353 291 I HA 0.137 4.314 4.170 0.012 0.000 0.293 291 I C 0.622 176.779 176.117 0.068 0.000 0.992 291 I CA -0.839 60.432 61.300 -0.048 0.000 1.268 291 I CB 1.567 39.578 38.000 0.018 0.000 1.387 291 I HN -0.248 nan 8.210 nan 0.000 0.478 292 V N 6.843 126.769 119.914 0.019 0.000 2.508 292 V HA 0.123 4.250 4.120 0.012 0.000 0.281 292 V C 0.253 176.396 176.094 0.081 0.000 1.041 292 V CA -0.083 62.217 62.300 -0.001 0.000 1.016 292 V CB 0.143 31.867 31.823 -0.164 0.000 0.984 292 V HN 0.324 nan 8.190 nan 0.000 0.478 293 F N 3.502 123.330 119.950 -0.203 0.000 2.380 293 F HA 0.541 5.076 4.527 0.013 0.000 0.319 293 F C 0.399 176.111 175.800 -0.146 0.000 1.113 293 F CA -1.391 56.495 58.000 -0.190 0.000 1.056 293 F CB 0.449 39.329 39.000 -0.200 0.000 1.289 293 F HN 0.288 nan 8.300 nan 0.000 0.515 294 F N 1.214 121.240 119.950 0.126 0.000 2.602 294 F HA 0.329 4.864 4.527 0.014 0.000 0.385 294 F C 1.293 177.136 175.800 0.071 0.000 1.063 294 F CA 0.883 58.922 58.000 0.066 0.000 1.233 294 F CB -0.389 38.658 39.000 0.078 0.000 1.067 294 F HN 0.632 nan 8.300 nan 0.000 0.564 295 G N 1.963 110.923 108.800 0.266 0.000 2.179 295 G HA2 -0.266 3.701 3.960 0.012 0.000 0.260 295 G HA3 -0.266 3.701 3.960 0.012 0.000 0.260 295 G C 0.193 175.149 174.900 0.093 0.000 0.977 295 G CA -0.042 45.148 45.100 0.151 0.000 0.641 295 G HN 0.581 nan 8.290 nan 0.000 0.533 296 E N 1.616 121.861 120.200 0.075 0.000 2.319 296 E HA 0.441 4.798 4.350 0.012 0.000 0.268 296 E C -1.850 174.741 176.600 -0.014 0.000 1.050 296 E CA -1.503 54.913 56.400 0.027 0.000 0.878 296 E CB 0.917 30.626 29.700 0.015 0.000 1.066 296 E HN 0.264 nan 8.360 nan 0.000 0.406 297 P HA 0.035 nan 4.420 nan 0.000 0.272 297 P C -0.271 176.989 177.300 -0.067 0.000 1.230 297 P CA -0.029 63.053 63.100 -0.030 0.000 0.788 297 P CB 0.666 32.364 31.700 -0.004 0.000 0.949 298 L N 2.395 123.557 121.223 -0.101 0.000 2.467 298 L HA 0.167 4.515 4.340 0.012 0.000 0.270 298 L C -1.697 175.153 176.870 -0.033 0.000 1.205 298 L CA -1.651 53.098 54.840 -0.152 0.000 0.828 298 L CB -0.609 41.236 42.059 -0.355 0.000 1.101 298 L HN 0.273 nan 8.230 nan 0.000 0.479 299 P HA 0.006 nan 4.420 nan 0.000 0.267 299 P C 0.066 177.441 177.300 0.124 0.000 1.200 299 P CA -0.050 63.079 63.100 0.048 0.000 0.772 299 P CB 0.482 32.214 31.700 0.052 0.000 0.855 300 Q N 1.131 120.990 119.800 0.098 0.000 2.181 300 Q HA -0.210 4.137 4.340 0.012 0.000 0.205 300 Q C 1.902 177.988 176.000 0.143 0.000 0.980 300 Q CA 1.444 57.316 55.803 0.115 0.000 0.862 300 Q CB -0.158 28.619 28.738 0.065 0.000 0.905 300 Q HN 0.366 nan 8.270 nan 0.000 0.429 301 R N -0.426 120.151 120.500 0.129 0.000 2.159 301 R HA -0.162 4.186 4.340 0.012 0.000 0.237 301 R C 1.958 178.377 176.300 0.198 0.000 1.131 301 R CA 1.040 57.207 56.100 0.111 0.000 0.982 301 R CB -0.359 29.976 30.300 0.059 0.000 0.868 301 R HN 0.233 nan 8.270 nan 0.000 0.453 302 F N 1.607 121.637 119.950 0.134 0.000 2.111 302 F HA -0.260 4.275 4.527 0.013 0.000 0.300 302 F C 1.595 177.593 175.800 0.329 0.000 1.088 302 F CA 1.577 59.738 58.000 0.269 0.000 1.243 302 F CB -0.231 38.911 39.000 0.236 0.000 0.996 302 F HN -0.036 nan 8.300 nan 0.000 0.483 303 L N -0.253 121.049 121.223 0.131 0.000 2.622 303 L HA -0.152 4.196 4.340 0.012 0.000 0.233 303 L C 2.155 178.902 176.870 -0.205 0.000 1.156 303 L CA 0.120 54.875 54.840 -0.141 0.000 0.866 303 L CB -0.572 41.470 42.059 -0.028 0.000 0.980 303 L HN 0.243 nan 8.230 nan 0.000 0.448 304 L N -0.373 120.839 121.223 -0.019 0.000 2.265 304 L HA -0.244 4.104 4.340 0.012 0.000 0.215 304 L C 2.597 179.537 176.870 0.117 0.000 1.117 304 L CA 1.113 55.980 54.840 0.046 0.000 0.782 304 L CB -0.678 41.444 42.059 0.105 0.000 0.914 304 L HN 0.519 nan 8.230 nan 0.000 0.441 305 H N -1.279 117.871 119.070 0.133 0.000 2.431 305 H HA -0.178 4.385 4.556 0.012 0.000 0.297 305 H C 1.867 177.229 175.328 0.058 0.000 1.115 305 H CA 1.789 57.891 56.048 0.089 0.000 1.277 305 H CB -1.163 28.278 29.762 -0.534 0.000 1.372 305 H HN 0.107 nan 8.280 nan 0.000 0.516 306 V N 1.030 120.705 119.914 -0.399 0.000 2.324 306 V HA -0.269 3.859 4.120 0.012 0.000 0.250 306 V C 2.641 178.728 176.094 -0.012 0.000 1.060 306 V CA 1.996 64.175 62.300 -0.201 0.000 1.042 306 V CB -0.821 30.859 31.823 -0.239 0.000 0.650 306 V HN 0.678 nan 8.190 nan 0.000 0.450 307 V N -2.900 117.019 119.914 0.009 0.000 3.471 307 V HA 0.127 4.255 4.120 0.012 0.000 0.258 307 V C 1.790 177.929 176.094 0.075 0.000 1.192 307 V CA 0.921 63.243 62.300 0.036 0.000 1.116 307 V CB -0.295 31.536 31.823 0.013 0.000 0.792 307 V HN 0.361 nan 8.190 nan 0.000 0.459 308 D N 0.940 121.427 120.400 0.145 0.000 2.120 308 D HA 0.021 4.669 4.640 0.012 0.000 0.202 308 D C 1.865 178.165 176.300 0.001 0.000 0.972 308 D CA 1.344 55.405 54.000 0.101 0.000 0.837 308 D CB -0.245 40.672 40.800 0.195 0.000 0.989 308 D HN 0.491 nan 8.370 nan 0.000 0.469 309 F N 0.371 120.308 119.950 -0.021 0.000 2.325 309 F HA 0.062 4.596 4.527 0.012 0.000 0.299 309 F C -0.740 175.042 175.800 -0.030 0.000 1.090 309 F CA 0.224 58.192 58.000 -0.054 0.000 1.392 309 F CB -1.335 37.603 39.000 -0.104 0.000 1.053 309 F HN 0.068 nan 8.300 nan 0.000 0.521 310 P HA -0.031 nan 4.420 nan 0.000 0.237 310 P C 1.265 178.581 177.300 0.027 0.000 1.178 310 P CA 1.263 64.401 63.100 0.064 0.000 0.766 310 P CB -0.090 31.643 31.700 0.054 0.000 0.876 311 M N -1.855 117.751 119.600 0.009 0.000 2.414 311 M HA 0.205 4.693 4.480 0.012 0.000 0.251 311 M C 0.749 177.032 176.300 -0.029 0.000 1.116 311 M CA -0.255 55.040 55.300 -0.008 0.000 1.056 311 M CB 0.156 32.753 32.600 -0.004 0.000 1.388 311 M HN -0.208 nan 8.290 nan 0.000 0.487 312 A N 1.509 124.292 122.820 -0.061 0.000 2.540 312 A HA -0.016 4.311 4.320 0.012 0.000 0.239 312 A C 0.361 177.921 177.584 -0.040 0.000 1.061 312 A CA 0.172 52.160 52.037 -0.081 0.000 0.758 312 A CB 0.072 18.982 19.000 -0.149 0.000 0.991 312 A HN 0.362 nan 8.150 nan 0.000 0.502 313 D N 0.456 120.839 120.400 -0.029 0.000 2.301 313 D HA 0.159 4.806 4.640 0.012 0.000 0.206 313 D C 0.155 176.448 176.300 -0.011 0.000 0.979 313 D CA 0.721 54.714 54.000 -0.012 0.000 0.874 313 D CB 0.121 40.919 40.800 -0.002 0.000 0.968 313 D HN 0.376 nan 8.370 nan 0.000 0.510 314 L N 0.228 121.439 121.223 -0.019 0.000 2.424 314 L HA 0.500 4.847 4.340 0.012 0.000 0.258 314 L C -2.133 174.721 176.870 -0.028 0.000 0.995 314 L CA -1.052 53.782 54.840 -0.009 0.000 0.821 314 L CB 2.524 44.589 42.059 0.009 0.000 1.383 314 L HN -0.217 nan 8.230 nan 0.000 0.410 315 L N 4.007 125.222 121.223 -0.013 0.000 2.343 315 L HA 0.642 4.989 4.340 0.012 0.000 0.278 315 L C -1.654 175.228 176.870 0.020 0.000 0.996 315 L CA -0.268 54.559 54.840 -0.020 0.000 0.831 315 L CB 1.449 43.503 42.059 -0.009 0.000 1.232 315 L HN 0.571 nan 8.230 nan 0.000 0.413 316 L N 6.423 127.668 121.223 0.036 0.000 2.275 316 L HA 0.532 4.880 4.340 0.012 0.000 0.288 316 L C -0.516 176.406 176.870 0.086 0.000 1.046 316 L CA 0.232 55.119 54.840 0.079 0.000 0.805 316 L CB 1.306 43.437 42.059 0.120 0.000 1.193 316 L HN 0.486 nan 8.230 nan 0.000 0.426 317 I N 5.302 125.925 120.570 0.088 0.000 2.382 317 I HA 0.437 4.614 4.170 0.012 0.000 0.286 317 I C -0.768 175.409 176.117 0.100 0.000 1.002 317 I CA -0.307 61.054 61.300 0.101 0.000 1.135 317 I CB 1.037 39.089 38.000 0.088 0.000 1.288 317 I HN 0.301 nan 8.210 nan 0.000 0.448 318 L N 4.881 126.172 121.223 0.113 0.000 2.362 318 L HA 0.619 4.966 4.340 0.012 0.000 0.271 318 L C 0.998 177.910 176.870 0.070 0.000 1.002 318 L CA -1.086 53.805 54.840 0.085 0.000 0.818 318 L CB 1.760 43.869 42.059 0.084 0.000 1.298 318 L HN 0.839 nan 8.230 nan 0.000 0.420 319 G N 1.149 109.976 108.800 0.045 0.000 2.441 319 G HA2 -0.257 3.710 3.960 0.012 0.000 0.298 319 G HA3 -0.257 3.710 3.960 0.012 0.000 0.298 319 G C 0.156 175.075 174.900 0.031 0.000 0.949 319 G CA 1.108 46.224 45.100 0.027 0.000 1.072 319 G HN 0.823 nan 8.290 nan 0.000 0.512 320 T N -2.143 112.444 114.554 0.055 0.000 2.906 320 T HA 0.651 5.008 4.350 0.012 0.000 0.295 320 T C 1.363 176.095 174.700 0.054 0.000 1.061 320 T CA 0.558 62.693 62.100 0.059 0.000 1.000 320 T CB 1.497 70.448 68.868 0.140 0.000 1.103 320 T HN 0.836 nan 8.240 nan 0.000 0.486 321 S N 3.046 118.767 115.700 0.034 0.000 2.548 321 S HA 0.189 4.666 4.470 0.012 0.000 0.215 321 S C 1.326 175.954 174.600 0.047 0.000 0.976 321 S CA -0.058 58.159 58.200 0.028 0.000 0.908 321 S CB -0.865 62.336 63.200 0.002 0.000 0.781 321 S HN 0.894 nan 8.310 nan 0.000 0.519 322 L N 0.441 121.716 121.223 0.088 0.000 3.976 322 L HA -0.249 4.098 4.340 0.012 0.000 0.418 322 L C 0.907 177.819 176.870 0.070 0.000 1.177 322 L CA 0.969 55.878 54.840 0.116 0.000 0.968 322 L CB -1.846 40.270 42.059 0.096 0.000 1.933 322 L HN 0.453 nan 8.230 nan 0.000 0.976 323 E N -1.035 119.192 120.200 0.044 0.000 2.478 323 E HA 0.125 4.482 4.350 0.012 0.000 0.194 323 E C 0.384 176.998 176.600 0.023 0.000 1.045 323 E CA 0.130 56.538 56.400 0.013 0.000 0.868 323 E CB 0.514 30.209 29.700 -0.009 0.000 0.885 323 E HN 0.349 nan 8.360 nan 0.000 0.505 324 V N 1.567 121.517 119.914 0.061 0.000 2.555 324 V HA 0.239 4.366 4.120 0.012 0.000 0.302 324 V C -0.084 176.078 176.094 0.113 0.000 1.038 324 V CA -0.732 61.610 62.300 0.069 0.000 0.887 324 V CB 2.017 33.879 31.823 0.066 0.000 0.991 324 V HN 0.015 nan 8.190 nan 0.000 0.434 325 E N 4.428 124.670 120.200 0.071 0.000 2.249 325 E HA 0.427 4.784 4.350 0.012 0.000 0.263 325 E C -1.806 174.816 176.600 0.037 0.000 0.950 325 E CA -1.671 54.770 56.400 0.070 0.000 0.827 325 E CB 1.545 31.264 29.700 0.031 0.000 1.220 325 E HN 0.525 nan 8.360 nan 0.000 0.411 326 P HA -0.004 nan 4.420 nan 0.000 0.249 326 P C 0.699 178.094 177.300 0.157 0.000 1.241 326 P CA 0.311 63.458 63.100 0.078 0.000 0.781 326 P CB 0.031 31.803 31.700 0.121 0.000 1.088 327 F N 2.422 122.394 119.950 0.037 0.000 2.031 327 F HA -0.155 4.380 4.527 0.012 0.000 0.295 327 F C 2.496 178.317 175.800 0.035 0.000 1.133 327 F CA 2.007 60.068 58.000 0.102 0.000 1.188 327 F CB -0.824 38.242 39.000 0.109 0.000 0.974 327 F HN 0.013 nan 8.300 nan 0.000 0.473 328 A N -0.078 122.877 122.820 0.225 0.000 1.915 328 A HA -0.316 4.012 4.320 0.012 0.000 0.220 328 A C 2.212 179.763 177.584 -0.056 0.000 1.198 328 A CA 2.656 54.743 52.037 0.085 0.000 0.647 328 A CB -1.509 17.552 19.000 0.102 0.000 0.825 328 A HN 0.526 nan 8.150 nan 0.000 0.456 329 S N 0.029 115.689 115.700 -0.067 0.000 2.469 329 S HA -0.033 4.444 4.470 0.012 0.000 0.238 329 S C 1.533 175.996 174.600 -0.229 0.000 0.998 329 S CA 1.170 59.309 58.200 -0.101 0.000 0.957 329 S CB -0.469 62.683 63.200 -0.080 0.000 0.764 329 S HN 0.513 nan 8.310 nan 0.000 0.514 330 L N 1.964 122.949 121.223 -0.397 0.000 2.265 330 L HA -0.094 4.253 4.340 0.012 0.000 0.215 330 L C 2.832 179.460 176.870 -0.404 0.000 1.117 330 L CA 1.393 55.812 54.840 -0.701 0.000 0.782 330 L CB -1.200 40.188 42.059 -1.118 0.000 0.914 330 L HN 0.512 nan 8.230 nan 0.000 0.441 331 T N -3.581 110.862 114.554 -0.186 0.000 3.051 331 T HA -0.129 4.229 4.350 0.012 0.000 0.269 331 T C 1.244 175.944 174.700 -0.000 0.000 1.127 331 T CA 0.758 62.840 62.100 -0.029 0.000 1.107 331 T CB -0.170 68.699 68.868 0.001 0.000 0.898 331 T HN 0.424 nan 8.240 nan 0.000 0.517 332 E N 0.597 120.770 120.200 -0.044 0.000 2.463 332 E HA 0.378 4.736 4.350 0.012 0.000 0.193 332 E C 1.682 178.267 176.600 -0.026 0.000 1.041 332 E CA 0.313 56.706 56.400 -0.011 0.000 0.879 332 E CB 0.273 29.976 29.700 0.005 0.000 0.997 332 E HN 0.694 nan 8.360 nan 0.000 0.478 333 A N 1.372 124.165 122.820 -0.044 0.000 2.238 333 A HA 0.090 4.418 4.320 0.012 0.000 0.210 333 A C 1.314 178.968 177.584 0.115 0.000 1.179 333 A CA -0.112 51.920 52.037 -0.009 0.000 0.827 333 A CB -0.078 18.822 19.000 -0.168 0.000 0.856 333 A HN 0.120 nan 8.150 nan 0.000 0.488 334 V N -1.400 118.591 119.914 0.130 0.000 2.686 334 V HA 0.392 4.520 4.120 0.012 0.000 0.295 334 V C 0.264 176.385 176.094 0.046 0.000 1.055 334 V CA -1.224 61.131 62.300 0.092 0.000 1.050 334 V CB 0.166 32.029 31.823 0.067 0.000 0.984 334 V HN 0.426 nan 8.190 nan 0.000 0.482 335 R N 3.017 123.537 120.500 0.033 0.000 2.758 335 R HA 0.064 4.411 4.340 0.012 0.000 0.263 335 R C 1.800 178.106 176.300 0.011 0.000 1.010 335 R CA 0.599 56.710 56.100 0.018 0.000 1.114 335 R CB 0.342 30.650 30.300 0.013 0.000 0.985 335 R HN 1.070 nan 8.270 nan 0.000 0.439 336 S N -0.039 115.663 115.700 0.004 0.000 2.442 336 S HA -0.171 4.307 4.470 0.012 0.000 0.236 336 S C 1.654 176.254 174.600 0.001 0.000 1.007 336 S CA 1.242 59.442 58.200 -0.000 0.000 0.965 336 S CB -0.137 63.058 63.200 -0.008 0.000 0.773 336 S HN 0.720 nan 8.310 nan 0.000 0.504 337 S N 0.226 115.927 115.700 0.001 0.000 2.593 337 S HA 0.253 4.730 4.470 0.012 0.000 0.217 337 S C 0.413 175.014 174.600 0.003 0.000 0.966 337 S CA -0.413 57.788 58.200 0.001 0.000 0.914 337 S CB -0.380 62.820 63.200 0.000 0.000 0.776 337 S HN 0.274 nan 8.310 nan 0.000 0.523 338 V N 4.210 124.126 119.914 0.005 0.000 2.498 338 V HA 0.371 4.498 4.120 0.012 0.000 0.279 338 V C -2.346 173.752 176.094 0.007 0.000 1.048 338 V CA -2.011 60.292 62.300 0.004 0.000 0.967 338 V CB 1.064 32.889 31.823 0.003 0.000 0.988 338 V HN 0.244 nan 8.190 nan 0.000 0.473 339 P HA 0.304 nan 4.420 nan 0.000 0.271 339 P C -0.736 176.572 177.300 0.013 0.000 1.216 339 P CA -0.266 62.839 63.100 0.009 0.000 0.776 339 P CB 0.457 32.162 31.700 0.007 0.000 0.881 340 R N 2.342 122.853 120.500 0.018 0.000 2.275 340 R HA 0.398 4.745 4.340 0.012 0.000 0.326 340 R C -0.729 175.588 176.300 0.027 0.000 0.973 340 R CA -0.996 55.119 56.100 0.025 0.000 0.854 340 R CB 0.719 31.038 30.300 0.031 0.000 1.156 340 R HN 0.375 nan 8.270 nan 0.000 0.487 341 L N 5.313 126.555 121.223 0.032 0.000 2.257 341 L HA 0.385 4.732 4.340 0.012 0.000 0.290 341 L C -1.234 175.662 176.870 0.043 0.000 1.044 341 L CA -0.633 54.227 54.840 0.034 0.000 0.810 341 L CB 1.009 43.090 42.059 0.037 0.000 1.193 341 L HN 0.460 nan 8.230 nan 0.000 0.425 342 L N 6.791 128.037 121.223 0.038 0.000 2.329 342 L HA 0.675 5.022 4.340 0.012 0.000 0.279 342 L C -1.094 175.798 176.870 0.036 0.000 1.014 342 L CA -0.131 54.735 54.840 0.044 0.000 0.814 342 L CB 1.435 43.520 42.059 0.042 0.000 1.257 342 L HN 0.596 nan 8.230 nan 0.000 0.424 343 I N 5.064 125.658 120.570 0.040 0.000 2.521 343 I HA 0.473 4.651 4.170 0.012 0.000 0.277 343 I C -0.766 175.370 176.117 0.031 0.000 1.054 343 I CA -0.268 61.050 61.300 0.030 0.000 1.117 343 I CB 1.150 39.165 38.000 0.025 0.000 1.217 343 I HN 0.701 nan 8.210 nan 0.000 0.469 344 N N 2.741 121.457 118.700 0.026 0.000 3.020 344 N HA 0.414 5.161 4.740 0.012 0.000 0.248 344 N C 0.631 176.149 175.510 0.013 0.000 1.480 344 N CA -0.610 52.454 53.050 0.023 0.000 0.874 344 N CB 1.858 40.363 38.487 0.029 0.000 1.433 344 N HN 0.120 nan 8.380 nan 0.000 0.530 345 R N -0.100 120.405 120.500 0.008 0.000 2.080 345 R HA -0.026 4.321 4.340 0.012 0.000 0.236 345 R C -0.376 175.923 176.300 -0.001 0.000 1.137 345 R CA 1.886 57.986 56.100 -0.001 0.000 0.943 345 R CB -1.060 29.237 30.300 -0.004 0.000 0.846 345 R HN 0.813 nan 8.270 nan 0.000 0.431 346 D N -2.111 118.292 120.400 0.005 0.000 2.636 346 D HA 0.202 4.849 4.640 0.012 0.000 0.275 346 D C -0.827 175.483 176.300 0.016 0.000 1.130 346 D CA -0.893 53.111 54.000 0.007 0.000 1.031 346 D CB 0.391 41.193 40.800 0.004 0.000 1.451 346 D HN -0.161 nan 8.370 nan 0.000 0.505 347 L N 0.720 121.954 121.223 0.018 0.000 2.360 347 L HA 0.485 4.832 4.340 0.012 0.000 0.276 347 L C -0.553 176.337 176.870 0.033 0.000 1.121 347 L CA -0.144 54.712 54.840 0.027 0.000 0.845 347 L CB 0.637 42.712 42.059 0.027 0.000 1.143 347 L HN 0.460 nan 8.230 nan 0.000 0.452 348 V N 2.859 122.797 119.914 0.040 0.000 2.971 348 V HA 1.049 5.176 4.120 0.012 0.000 0.309 348 V C 0.199 176.323 176.094 0.050 0.000 1.130 348 V CA 0.009 62.332 62.300 0.039 0.000 0.964 348 V CB 0.845 32.687 31.823 0.031 0.000 1.029 348 V HN 1.206 nan 8.190 nan 0.000 0.427 349 G N 4.228 113.053 108.800 0.043 0.000 2.488 349 G HA2 -0.142 3.825 3.960 0.012 0.000 0.237 349 G HA3 -0.142 3.825 3.960 0.012 0.000 0.237 349 G C -1.671 173.270 174.900 0.067 0.000 1.209 349 G CA 0.204 45.325 45.100 0.035 0.000 0.929 349 G HN 0.773 nan 8.290 nan 0.000 0.578 350 P HA 0.032 nan 4.420 nan 0.000 0.218 350 P C 2.157 179.540 177.300 0.137 0.000 1.146 350 P CA 1.383 64.556 63.100 0.122 0.000 0.813 350 P CB -0.101 31.655 31.700 0.094 0.000 0.778 351 L N -1.902 119.380 121.223 0.099 0.000 2.240 351 L HA -0.028 4.319 4.340 0.012 0.000 0.211 351 L C 2.370 179.288 176.870 0.079 0.000 1.106 351 L CA 1.064 55.954 54.840 0.084 0.000 0.793 351 L CB -0.847 41.250 42.059 0.064 0.000 0.927 351 L HN -0.052 nan 8.230 nan 0.000 0.446 352 A N -0.385 122.490 122.820 0.093 0.000 1.855 352 A HA -0.219 4.109 4.320 0.012 0.000 0.213 352 A C 2.144 179.795 177.584 0.112 0.000 1.195 352 A CA 0.865 52.957 52.037 0.091 0.000 0.610 352 A CB -0.937 18.122 19.000 0.099 0.000 0.837 352 A HN 0.582 nan 8.150 nan 0.000 0.444 353 W N 0.528 121.765 121.300 -0.105 0.000 2.332 353 W HA -0.148 4.520 4.660 0.014 0.000 0.321 353 W C 0.059 176.424 176.519 -0.257 0.000 1.219 353 W CA 1.680 58.889 57.345 -0.226 0.000 1.277 353 W CB -0.254 29.001 29.460 -0.341 0.000 1.161 353 W HN 0.471 nan 8.180 nan 0.000 0.476 354 H N 0.190 119.283 119.070 0.039 0.000 2.572 354 H HA 0.279 4.843 4.556 0.013 0.000 0.248 354 H C -2.258 173.054 175.328 -0.026 0.000 1.397 354 H CA -2.013 53.988 56.048 -0.080 0.000 1.319 354 H CB 0.497 30.253 29.762 -0.010 0.000 1.452 354 H HN -0.198 nan 8.280 nan 0.000 0.535 355 P HA 0.083 nan 4.420 nan 0.000 0.269 355 P C -0.182 177.134 177.300 0.026 0.000 1.215 355 P CA -0.054 63.065 63.100 0.032 0.000 0.780 355 P CB 1.061 32.761 31.700 -0.000 0.000 0.898 356 R N 0.114 120.626 120.500 0.020 0.000 2.888 356 R HA 0.362 4.709 4.340 0.012 0.000 0.266 356 R C 1.300 177.602 176.300 0.002 0.000 1.020 356 R CA -0.580 55.524 56.100 0.007 0.000 0.963 356 R CB 1.105 31.411 30.300 0.010 0.000 1.197 356 R HN 0.448 nan 8.270 nan 0.000 0.481 357 S N 0.433 116.130 115.700 -0.003 0.000 2.402 357 S HA -0.069 4.409 4.470 0.012 0.000 0.229 357 S C 1.054 175.653 174.600 -0.002 0.000 1.021 357 S CA 0.558 58.755 58.200 -0.005 0.000 0.974 357 S CB 0.074 63.269 63.200 -0.008 0.000 0.800 357 S HN 0.451 nan 8.310 nan 0.000 0.484 358 R N 1.823 122.323 120.500 0.001 0.000 2.449 358 R HA 0.321 4.668 4.340 0.012 0.000 0.262 358 R C -1.045 175.259 176.300 0.007 0.000 1.006 358 R CA -0.061 56.040 56.100 0.003 0.000 1.104 358 R CB -0.667 29.635 30.300 0.003 0.000 1.206 358 R HN 0.439 nan 8.270 nan 0.000 0.538 359 D N 0.749 121.155 120.400 0.009 0.000 2.302 359 D HA 0.207 4.854 4.640 0.012 0.000 0.248 359 D C -0.137 176.169 176.300 0.011 0.000 1.094 359 D CA -0.076 53.932 54.000 0.014 0.000 0.897 359 D CB 1.859 42.670 40.800 0.019 0.000 1.200 359 D HN -0.249 nan 8.370 nan 0.000 0.429 360 V N 0.928 120.849 119.914 0.013 0.000 2.656 360 V HA 0.742 4.870 4.120 0.012 0.000 0.307 360 V C -0.145 175.957 176.094 0.014 0.000 1.051 360 V CA -0.964 61.342 62.300 0.009 0.000 0.893 360 V CB 1.761 33.587 31.823 0.005 0.000 0.999 360 V HN 0.677 nan 8.190 nan 0.000 0.426 361 A N 2.933 125.760 122.820 0.011 0.000 2.342 361 A HA 0.801 5.128 4.320 0.012 0.000 0.323 361 A C -0.301 177.289 177.584 0.010 0.000 1.125 361 A CA -0.467 51.578 52.037 0.014 0.000 0.785 361 A CB 1.714 20.722 19.000 0.014 0.000 1.221 361 A HN 0.604 nan 8.150 nan 0.000 0.463 362 Q N 2.017 121.825 119.800 0.013 0.000 2.233 362 Q HA 0.308 4.655 4.340 0.012 0.000 0.340 362 Q C -0.805 175.204 176.000 0.016 0.000 0.899 362 Q CA -0.035 55.776 55.803 0.013 0.000 1.139 362 Q CB -0.135 28.610 28.738 0.011 0.000 1.273 362 Q HN 0.744 nan 8.270 nan 0.000 0.431 363 L N 0.203 121.431 121.223 0.008 0.000 2.499 363 L HA 0.526 4.873 4.340 0.012 0.000 0.273 363 L C 0.837 177.701 176.870 -0.010 0.000 1.195 363 L CA 0.382 55.223 54.840 0.002 0.000 0.882 363 L CB 0.237 42.296 42.059 -0.001 0.000 1.133 363 L HN 0.375 nan 8.230 nan 0.000 0.483 364 G N 2.217 111.007 108.800 -0.015 0.000 2.352 364 G HA2 -0.008 3.959 3.960 0.012 0.000 0.302 364 G HA3 -0.008 3.959 3.960 0.012 0.000 0.302 364 G C -1.579 173.311 174.900 -0.017 0.000 1.370 364 G CA -0.982 44.095 45.100 -0.039 0.000 0.918 364 G HN 0.658 nan 8.290 nan 0.000 0.610 365 D N -0.532 119.848 120.400 -0.033 0.000 2.531 365 D HA 0.219 4.866 4.640 0.012 0.000 0.239 365 D C 1.793 178.124 176.300 0.052 0.000 1.144 365 D CA 0.448 54.455 54.000 0.012 0.000 0.869 365 D CB 1.197 42.009 40.800 0.020 0.000 1.160 365 D HN 0.363 nan 8.370 nan 0.000 0.484 366 V N 3.944 123.879 119.914 0.034 0.000 2.324 366 V HA -0.275 3.853 4.120 0.012 0.000 0.250 366 V C 2.226 178.338 176.094 0.030 0.000 1.060 366 V CA 1.589 63.906 62.300 0.029 0.000 1.042 366 V CB -0.476 31.357 31.823 0.016 0.000 0.650 366 V HN 0.625 nan 8.190 nan 0.000 0.450 367 V N -0.199 119.741 119.914 0.043 0.000 2.261 367 V HA -0.298 3.829 4.120 0.012 0.000 0.246 367 V C 2.447 178.564 176.094 0.039 0.000 1.047 367 V CA 2.415 64.737 62.300 0.037 0.000 1.015 367 V CB -1.049 30.805 31.823 0.053 0.000 0.642 367 V HN 0.665 nan 8.190 nan 0.000 0.446 368 H N 1.105 120.163 119.070 -0.020 0.000 2.265 368 H HA -0.210 4.353 4.556 0.012 0.000 0.293 368 H C 2.345 177.645 175.328 -0.048 0.000 1.089 368 H CA 2.499 58.531 56.048 -0.027 0.000 1.244 368 H CB -0.708 29.043 29.762 -0.019 0.000 1.355 368 H HN 0.402 nan 8.280 nan 0.000 0.485 369 G N 0.518 109.407 108.800 0.149 0.000 2.529 369 G HA2 -0.275 3.692 3.960 0.012 0.000 0.219 369 G HA3 -0.275 3.692 3.960 0.012 0.000 0.219 369 G C 2.082 176.924 174.900 -0.097 0.000 1.177 369 G CA 1.769 46.895 45.100 0.044 0.000 0.773 369 G HN 0.406 nan 8.290 nan 0.000 0.573 370 V N 0.914 120.758 119.914 -0.118 0.000 2.332 370 V HA -0.195 3.932 4.120 0.012 0.000 0.248 370 V C 2.713 178.624 176.094 -0.306 0.000 1.055 370 V CA 2.398 64.548 62.300 -0.251 0.000 1.038 370 V CB -0.556 31.147 31.823 -0.200 0.000 0.651 370 V HN 0.536 nan 8.190 nan 0.000 0.450 371 E N 0.005 120.078 120.200 -0.211 0.000 2.204 371 E HA -0.151 4.206 4.350 0.012 0.000 0.194 371 E C 2.339 178.808 176.600 -0.218 0.000 0.989 371 E CA 1.309 57.593 56.400 -0.193 0.000 0.824 371 E CB -0.204 29.406 29.700 -0.150 0.000 0.756 371 E HN 0.571 nan 8.360 nan 0.000 0.477 372 S N 1.492 117.040 115.700 -0.253 0.000 2.359 372 S HA -0.199 4.278 4.470 0.012 0.000 0.222 372 S C 1.961 176.439 174.600 -0.204 0.000 1.038 372 S CA 1.127 59.198 58.200 -0.214 0.000 1.051 372 S CB -0.380 62.716 63.200 -0.173 0.000 0.944 372 S HN 0.176 nan 8.310 nan 0.000 0.433 373 L N 2.216 123.291 121.223 -0.248 0.000 2.042 373 L HA -0.083 4.265 4.340 0.012 0.000 0.210 373 L C 2.182 178.855 176.870 -0.329 0.000 1.076 373 L CA 1.561 56.229 54.840 -0.286 0.000 0.749 373 L CB -0.797 41.048 42.059 -0.357 0.000 0.893 373 L HN 0.162 nan 8.230 nan 0.000 0.432 374 V N -0.362 119.354 119.914 -0.330 0.000 2.295 374 V HA -0.284 3.843 4.120 0.012 0.000 0.246 374 V C 2.628 178.630 176.094 -0.153 0.000 1.049 374 V CA 1.847 64.023 62.300 -0.207 0.000 1.024 374 V CB -0.728 31.048 31.823 -0.078 0.000 0.648 374 V HN 0.516 nan 8.190 nan 0.000 0.447 375 E N 0.548 120.669 120.200 -0.131 0.000 2.049 375 E HA -0.230 4.127 4.350 0.012 0.000 0.198 375 E C 2.032 178.561 176.600 -0.119 0.000 1.007 375 E CA 1.740 58.082 56.400 -0.097 0.000 0.809 375 E CB -0.516 29.126 29.700 -0.097 0.000 0.749 375 E HN 0.546 nan 8.360 nan 0.000 0.450 376 L N -0.253 120.880 121.223 -0.151 0.000 2.042 376 L HA -0.200 4.147 4.340 0.012 0.000 0.210 376 L C 2.475 179.223 176.870 -0.203 0.000 1.076 376 L CA 1.043 55.793 54.840 -0.150 0.000 0.749 376 L CB -0.393 41.578 42.059 -0.146 0.000 0.893 376 L HN 0.201 nan 8.230 nan 0.000 0.432 377 L N -0.490 120.531 121.223 -0.338 0.000 2.376 377 L HA 0.030 4.377 4.340 0.012 0.000 0.219 377 L C 1.407 178.054 176.870 -0.372 0.000 1.133 377 L CA 0.703 55.217 54.840 -0.543 0.000 0.816 377 L CB -0.504 40.820 42.059 -1.224 0.000 0.933 377 L HN 0.486 nan 8.230 nan 0.000 0.449 378 G N -1.611 107.093 108.800 -0.160 0.000 2.182 378 G HA2 -0.241 3.726 3.960 0.012 0.000 0.248 378 G HA3 -0.241 3.726 3.960 0.012 0.000 0.248 378 G C 0.089 175.156 174.900 0.279 0.000 1.042 378 G CA 0.086 45.211 45.100 0.042 0.000 0.775 378 G HN 0.351 nan 8.290 nan 0.000 0.501 379 W N -0.233 121.086 121.300 0.032 0.000 3.127 379 W HA 0.266 4.933 4.660 0.012 0.000 0.344 379 W C 1.863 178.403 176.519 0.035 0.000 1.151 379 W CA 0.377 57.751 57.345 0.047 0.000 1.765 379 W CB -1.070 28.445 29.460 0.091 0.000 1.085 379 W HN 0.224 nan 8.180 nan 0.000 0.596 380 T N 0.958 115.632 114.554 0.199 0.000 2.597 380 T HA -0.329 4.028 4.350 0.012 0.000 0.267 380 T C 1.614 176.376 174.700 0.104 0.000 1.053 380 T CA 2.379 64.548 62.100 0.115 0.000 1.165 380 T CB -0.267 68.634 68.868 0.054 0.000 0.863 380 T HN 0.017 nan 8.240 nan 0.000 0.427 381 E N 1.371 121.627 120.200 0.094 0.000 2.068 381 E HA -0.227 4.130 4.350 0.012 0.000 0.207 381 E C 2.150 178.785 176.600 0.059 0.000 1.032 381 E CA 2.154 58.594 56.400 0.066 0.000 0.839 381 E CB -0.479 29.258 29.700 0.062 0.000 0.758 381 E HN 0.669 nan 8.360 nan 0.000 0.457 382 E N -1.244 119.002 120.200 0.076 0.000 2.110 382 E HA -0.225 4.132 4.350 0.012 0.000 0.193 382 E C 2.005 178.625 176.600 0.034 0.000 0.988 382 E CA 1.311 57.730 56.400 0.032 0.000 0.804 382 E CB -0.165 29.530 29.700 -0.008 0.000 0.745 382 E HN 0.251 nan 8.360 nan 0.000 0.458 383 M N 0.646 120.300 119.600 0.090 0.000 2.065 383 M HA -0.145 4.342 4.480 0.012 0.000 0.259 383 M C 2.173 178.489 176.300 0.027 0.000 1.069 383 M CA 1.634 56.989 55.300 0.093 0.000 1.110 383 M CB -0.259 32.434 32.600 0.155 0.000 1.328 383 M HN -0.067 nan 8.290 nan 0.000 0.405 384 R N -0.122 120.394 120.500 0.028 0.000 2.133 384 R HA -0.217 4.130 4.340 0.012 0.000 0.247 384 R C 1.447 177.731 176.300 -0.026 0.000 1.151 384 R CA 2.049 58.150 56.100 0.001 0.000 0.971 384 R CB -0.422 29.885 30.300 0.011 0.000 0.866 384 R HN 0.444 nan 8.270 nan 0.000 0.447 385 D N -0.259 120.128 120.400 -0.022 0.000 2.183 385 D HA -0.125 4.522 4.640 0.012 0.000 0.203 385 D C 1.640 177.902 176.300 -0.063 0.000 0.969 385 D CA 0.647 54.626 54.000 -0.035 0.000 0.842 385 D CB -0.062 40.723 40.800 -0.024 0.000 0.957 385 D HN 0.142 nan 8.370 nan 0.000 0.484 386 L N 0.284 121.461 121.223 -0.077 0.000 2.049 386 L HA -0.079 4.269 4.340 0.012 0.000 0.203 386 L C 2.128 178.834 176.870 -0.273 0.000 1.074 386 L CA 1.097 55.865 54.840 -0.120 0.000 0.749 386 L CB -0.441 41.578 42.059 -0.067 0.000 0.907 386 L HN -0.138 nan 8.230 nan 0.000 0.439 387 V N 0.078 119.770 119.914 -0.371 0.000 2.282 387 V HA -0.358 3.769 4.120 0.012 0.000 0.249 387 V C 2.728 178.653 176.094 -0.282 0.000 1.057 387 V CA 1.898 63.875 62.300 -0.539 0.000 1.032 387 V CB -1.010 30.628 31.823 -0.309 0.000 0.645 387 V HN 0.538 nan 8.190 nan 0.000 0.447 388 Q N -0.029 119.680 119.800 -0.153 0.000 2.082 388 Q HA -0.264 4.084 4.340 0.012 0.000 0.211 388 Q C 2.400 178.352 176.000 -0.080 0.000 1.002 388 Q CA 2.033 57.785 55.803 -0.086 0.000 0.868 388 Q CB -0.545 28.160 28.738 -0.055 0.000 0.931 388 Q HN 0.592 nan 8.270 nan 0.000 0.414 389 R N 0.086 120.535 120.500 -0.086 0.000 2.066 389 R HA -0.099 4.248 4.340 0.012 0.000 0.232 389 R C 2.132 178.405 176.300 -0.045 0.000 1.131 389 R CA 1.018 57.085 56.100 -0.054 0.000 0.955 389 R CB 0.090 30.364 30.300 -0.043 0.000 0.851 389 R HN 0.297 nan 8.270 nan 0.000 0.432 390 E N -0.414 119.734 120.200 -0.087 0.000 2.072 390 E HA -0.105 4.252 4.350 0.012 0.000 0.190 390 E C 2.025 178.643 176.600 0.029 0.000 0.982 390 E CA 1.811 58.206 56.400 -0.008 0.000 0.803 390 E CB -0.303 29.414 29.700 0.028 0.000 0.755 390 E HN 0.453 nan 8.360 nan 0.000 0.453 391 T N -1.347 113.191 114.554 -0.027 0.000 2.904 391 T HA -0.014 4.344 4.350 0.012 0.000 0.267 391 T C 2.126 176.836 174.700 0.017 0.000 1.059 391 T CA 1.115 63.232 62.100 0.029 0.000 1.137 391 T CB -0.682 68.197 68.868 0.018 0.000 0.879 391 T HN 0.150 nan 8.240 nan 0.000 0.467 392 G N 2.607 111.404 108.800 -0.006 0.000 2.631 392 G HA2 -0.313 3.654 3.960 0.012 0.000 0.219 392 G HA3 -0.313 3.654 3.960 0.012 0.000 0.219 392 G C 1.627 176.534 174.900 0.011 0.000 1.214 392 G CA 1.226 46.326 45.100 -0.000 0.000 0.785 392 G HN 0.608 nan 8.290 nan 0.000 0.596 393 K N 0.076 120.486 120.400 0.016 0.000 2.026 393 K HA 0.087 4.415 4.320 0.012 0.000 0.208 393 K C 1.588 178.206 176.600 0.031 0.000 1.048 393 K CA 0.181 56.482 56.287 0.024 0.000 0.929 393 K CB -0.457 32.061 32.500 0.030 0.000 0.713 393 K HN 0.246 nan 8.250 nan 0.000 0.439 394 L N 0.000 121.250 121.223 0.044 0.000 2.949 394 L HA 0.000 4.347 4.340 0.012 0.000 0.249 394 L CA 0.000 54.868 54.840 0.046 0.000 0.813 394 L CB 0.000 42.101 42.059 0.069 0.000 0.961 394 L HN 0.000 nan 8.230 nan 0.000 0.502