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 2zmj_1_A DATA FIRST_RESID 123 DATA SEQUENCE KLSEEQQHII AILLDAHHKT YDPTYADFRD FRPPVRMXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXSPLSM DATA SEQUENCE LPHLADLVSY SIQKVIGFAK MIPGFRDLTS DDQIVLLKSS AIEVIMLRSN DATA SEQUENCE QSFTMDDMSW DCGSQDYKYD VTDVSKAGHT LELIEPLIKF QVGLKKLNLH DATA SEQUENCE EEEHVLLMAI CIVSPDRPGV QDAKLVEAIQ DRLSNTLQTY IRCRHPPPGS DATA SEQUENCE HQLYAKMIQK LADLRSLNEE HSKQYRSLSF QPENSMKLTP LVLEVFGN 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 K HA 0.000 nan 4.320 nan 0.000 0.191 123 K C 0.000 176.614 176.600 0.024 0.000 0.988 123 K CA 0.000 56.294 56.287 0.012 0.000 0.838 123 K CB 0.000 32.503 32.500 0.005 0.000 1.064 124 L N 3.557 124.802 121.223 0.036 0.000 2.456 124 L HA 0.096 4.436 4.340 -0.001 0.000 0.277 124 L C 0.846 177.748 176.870 0.053 0.000 1.124 124 L CA 0.077 54.953 54.840 0.060 0.000 0.880 124 L CB 0.513 42.625 42.059 0.088 0.000 1.192 124 L HN 0.248 nan 8.230 nan 0.000 0.463 125 S N 2.550 118.279 115.700 0.050 0.000 2.606 125 S HA 0.064 4.534 4.470 -0.001 0.000 0.257 125 S C 0.953 175.585 174.600 0.053 0.000 1.327 125 S CA -0.623 57.602 58.200 0.042 0.000 0.984 125 S CB 1.004 64.225 63.200 0.035 0.000 0.941 125 S HN 0.594 nan 8.310 nan 0.000 0.576 126 E N 0.385 120.611 120.200 0.042 0.000 2.152 126 E HA -0.137 4.213 4.350 -0.001 0.000 0.192 126 E C 1.924 178.564 176.600 0.066 0.000 0.983 126 E CA 0.996 57.424 56.400 0.047 0.000 0.818 126 E CB -0.250 29.463 29.700 0.022 0.000 0.758 126 E HN 0.913 nan 8.360 nan 0.000 0.467 127 E N 1.458 121.690 120.200 0.054 0.000 2.085 127 E HA -0.235 4.114 4.350 -0.001 0.000 0.194 127 E C 1.989 178.665 176.600 0.128 0.000 0.994 127 E CA 1.257 57.705 56.400 0.079 0.000 0.801 127 E CB 0.098 29.828 29.700 0.050 0.000 0.743 127 E HN 0.222 nan 8.360 nan 0.000 0.453 128 Q N -0.242 119.616 119.800 0.097 0.000 2.172 128 Q HA -0.151 4.189 4.340 -0.001 0.000 0.200 128 Q C 2.230 178.294 176.000 0.108 0.000 0.964 128 Q CA 1.347 57.208 55.803 0.095 0.000 0.855 128 Q CB 0.080 28.871 28.738 0.088 0.000 0.918 128 Q HN 0.380 nan 8.270 nan 0.000 0.444 129 Q N -0.803 119.068 119.800 0.119 0.000 2.172 129 Q HA -0.194 4.146 4.340 -0.001 0.000 0.200 129 Q C 1.758 177.833 176.000 0.124 0.000 0.964 129 Q CA 1.224 57.099 55.803 0.120 0.000 0.855 129 Q CB -0.068 28.737 28.738 0.112 0.000 0.918 129 Q HN 0.428 nan 8.270 nan 0.000 0.444 130 H N 0.877 119.968 119.070 0.035 0.000 2.293 130 H HA -0.101 4.454 4.556 -0.001 0.000 0.300 130 H C 1.735 177.072 175.328 0.015 0.000 1.082 130 H CA 1.892 57.954 56.048 0.024 0.000 1.308 130 H CB -0.189 29.584 29.762 0.018 0.000 1.375 130 H HN 0.149 nan 8.280 nan 0.000 0.495 131 I N -0.028 120.542 120.570 0.000 0.000 2.194 131 I HA -0.286 3.883 4.170 -0.001 0.000 0.246 131 I C 2.207 178.268 176.117 -0.094 0.000 1.093 131 I CA 1.551 62.803 61.300 -0.080 0.000 1.355 131 I CB -0.283 37.720 38.000 0.005 0.000 1.046 131 I HN 0.333 nan 8.210 nan 0.000 0.413 132 I N 0.382 120.927 120.570 -0.041 0.000 2.406 132 I HA -0.187 3.982 4.170 -0.001 0.000 0.249 132 I C 2.791 178.882 176.117 -0.045 0.000 1.122 132 I CA 0.914 62.187 61.300 -0.046 0.000 1.431 132 I CB -0.431 37.554 38.000 -0.025 0.000 1.087 132 I HN 0.145 nan 8.210 nan 0.000 0.424 133 A N 1.518 124.316 122.820 -0.038 0.000 1.883 133 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 133 A C 2.269 179.807 177.584 -0.077 0.000 1.186 133 A CA 1.480 53.499 52.037 -0.030 0.000 0.624 133 A CB -0.639 18.354 19.000 -0.011 0.000 0.822 133 A HN 0.283 nan 8.150 nan 0.000 0.444 134 I N -0.234 120.230 120.570 -0.176 0.000 2.226 134 I HA -0.216 3.953 4.170 -0.001 0.000 0.245 134 I C 2.401 178.440 176.117 -0.130 0.000 1.100 134 I CA 1.377 62.564 61.300 -0.187 0.000 1.374 134 I CB -1.119 36.709 38.000 -0.287 0.000 1.057 134 I HN 0.309 nan 8.210 nan 0.000 0.413 135 L N -0.403 120.753 121.223 -0.112 0.000 2.179 135 L HA -0.108 4.232 4.340 -0.001 0.000 0.208 135 L C 2.566 179.452 176.870 0.028 0.000 1.096 135 L CA 0.539 55.346 54.840 -0.056 0.000 0.779 135 L CB -0.340 41.703 42.059 -0.028 0.000 0.922 135 L HN 0.169 nan 8.230 nan 0.000 0.443 136 L N -0.113 121.081 121.223 -0.049 0.000 2.017 136 L HA -0.259 4.081 4.340 -0.001 0.000 0.208 136 L C 2.231 178.887 176.870 -0.357 0.000 1.073 136 L CA 1.668 56.398 54.840 -0.182 0.000 0.745 136 L CB -0.500 41.524 42.059 -0.059 0.000 0.894 136 L HN 0.279 nan 8.230 nan 0.000 0.432 137 D N -0.202 120.156 120.400 -0.070 0.000 2.117 137 D HA -0.171 4.469 4.640 -0.001 0.000 0.197 137 D C 2.154 178.480 176.300 0.042 0.000 0.987 137 D CA 1.292 55.325 54.000 0.054 0.000 0.829 137 D CB 0.118 40.955 40.800 0.062 0.000 0.961 137 D HN 0.256 nan 8.370 nan 0.000 0.460 138 A N -0.420 122.414 122.820 0.022 0.000 1.908 138 A HA -0.256 4.063 4.320 -0.001 0.000 0.218 138 A C 2.159 179.908 177.584 0.275 0.000 1.181 138 A CA 2.163 54.242 52.037 0.069 0.000 0.627 138 A CB -1.167 17.760 19.000 -0.121 0.000 0.818 138 A HN 0.492 nan 8.150 nan 0.000 0.445 139 H N -0.595 118.583 119.070 0.180 0.000 2.293 139 H HA -0.137 4.418 4.556 -0.001 0.000 0.300 139 H C 1.874 177.274 175.328 0.120 0.000 1.082 139 H CA 2.206 58.333 56.048 0.132 0.000 1.308 139 H CB -0.703 29.033 29.762 -0.044 0.000 1.375 139 H HN 0.748 nan 8.280 nan 0.000 0.495 140 H N -0.115 118.969 119.070 0.023 0.000 2.426 140 H HA -0.087 4.468 4.556 -0.002 0.000 0.298 140 H C 1.966 177.286 175.328 -0.014 0.000 1.107 140 H CA 1.312 57.329 56.048 -0.052 0.000 1.298 140 H CB 0.185 29.954 29.762 0.012 0.000 1.377 140 H HN 0.318 nan 8.280 nan 0.000 0.519 141 K N 0.020 120.504 120.400 0.140 0.000 2.366 141 K HA -0.029 4.291 4.320 -0.001 0.000 0.198 141 K C 1.409 178.055 176.600 0.076 0.000 1.044 141 K CA 1.452 57.795 56.287 0.094 0.000 0.973 141 K CB 0.439 32.985 32.500 0.078 0.000 0.767 141 K HN 0.410 nan 8.250 nan 0.000 0.475 142 T N -3.625 110.990 114.554 0.101 0.000 3.043 142 T HA 0.088 4.437 4.350 -0.001 0.000 0.272 142 T C -0.346 174.435 174.700 0.136 0.000 0.990 142 T CA -0.441 61.722 62.100 0.105 0.000 0.897 142 T CB -0.012 68.954 68.868 0.163 0.000 1.111 142 T HN 0.034 nan 8.240 nan 0.000 0.529 143 Y N 2.341 122.597 120.300 -0.072 0.000 2.488 143 Y HA 0.493 5.042 4.550 -0.001 0.000 0.330 143 Y C -1.171 174.659 175.900 -0.116 0.000 1.013 143 Y CA -1.686 56.365 58.100 -0.082 0.000 1.304 143 Y CB 1.040 39.350 38.460 -0.249 0.000 1.098 143 Y HN 0.078 nan 8.280 nan 0.000 0.498 144 D N 7.928 128.173 120.400 -0.258 0.000 2.352 144 D HA 0.203 4.843 4.640 -0.001 0.000 0.245 144 D C -1.896 174.023 176.300 -0.634 0.000 1.224 144 D CA -2.364 51.474 54.000 -0.269 0.000 0.879 144 D CB 1.418 42.130 40.800 -0.147 0.000 1.057 144 D HN 0.287 nan 8.370 nan 0.000 0.491 145 P HA -0.036 nan 4.420 nan 0.000 0.247 145 P C 0.660 177.626 177.300 -0.556 0.000 1.225 145 P CA 0.579 63.332 63.100 -0.579 0.000 0.768 145 P CB -0.046 31.618 31.700 -0.061 0.000 1.020 146 T N -6.170 108.121 114.554 -0.439 0.000 3.054 146 T HA 0.049 4.399 4.350 -0.001 0.000 0.255 146 T C 0.551 175.206 174.700 -0.075 0.000 1.035 146 T CA -0.363 61.656 62.100 -0.134 0.000 0.941 146 T CB -0.943 67.888 68.868 -0.062 0.000 1.026 146 T HN -0.057 nan 8.240 nan 0.000 0.533 147 Y N 0.366 120.576 120.300 -0.150 0.000 3.491 147 Y HA -0.278 4.272 4.550 -0.000 0.000 0.215 147 Y C 1.698 177.503 175.900 -0.158 0.000 1.219 147 Y CA -0.027 57.907 58.100 -0.276 0.000 1.485 147 Y CB -2.342 35.614 38.460 -0.840 0.000 1.450 147 Y HN 0.474 nan 8.280 nan 0.000 0.603 148 A N -0.533 122.289 122.820 0.003 0.000 2.015 148 A HA -0.155 4.164 4.320 -0.001 0.000 0.219 148 A C 1.684 179.239 177.584 -0.048 0.000 1.163 148 A CA 1.666 53.704 52.037 0.001 0.000 0.646 148 A CB -0.335 18.661 19.000 -0.007 0.000 0.806 148 A HN 0.607 nan 8.150 nan 0.000 0.448 149 D N -1.194 119.146 120.400 -0.100 0.000 2.363 149 D HA 0.012 4.652 4.640 -0.001 0.000 0.220 149 D C 0.695 176.485 176.300 -0.850 0.000 0.994 149 D CA 0.270 54.071 54.000 -0.331 0.000 0.890 149 D CB -0.260 40.372 40.800 -0.279 0.000 0.906 149 D HN 0.425 nan 8.370 nan 0.000 0.530 150 F N 0.882 120.190 119.950 -1.071 0.000 2.664 150 F HA -0.001 4.526 4.527 0.000 0.000 0.297 150 F C 1.869 176.982 175.800 -1.144 0.000 1.164 150 F CA 0.584 57.610 58.000 -1.624 0.000 1.472 150 F CB -0.146 38.081 39.000 -1.288 0.000 1.108 150 F HN -0.117 nan 8.300 nan 0.000 0.596 151 R N -0.155 120.073 120.500 -0.453 0.000 2.127 151 R HA -0.045 4.294 4.340 -0.001 0.000 0.217 151 R C 1.536 177.753 176.300 -0.138 0.000 1.074 151 R CA 1.030 57.068 56.100 -0.102 0.000 0.991 151 R CB -0.322 29.984 30.300 0.009 0.000 0.895 151 R HN 0.071 nan 8.270 nan 0.000 0.450 152 D N 0.177 120.403 120.400 -0.289 0.000 2.350 152 D HA -0.083 4.557 4.640 -0.001 0.000 0.216 152 D C -0.066 176.268 176.300 0.057 0.000 0.968 152 D CA 0.681 54.618 54.000 -0.105 0.000 0.894 152 D CB -0.026 40.724 40.800 -0.084 0.000 0.909 152 D HN 0.167 nan 8.370 nan 0.000 0.520 153 F N 1.310 121.202 119.950 -0.097 0.000 2.443 153 F HA 0.206 4.731 4.527 -0.004 0.000 0.353 153 F C 1.359 177.180 175.800 0.035 0.000 1.101 153 F CA -1.178 56.747 58.000 -0.124 0.000 1.226 153 F CB 0.555 39.348 39.000 -0.345 0.000 1.140 153 F HN -0.496 nan 8.300 nan 0.000 0.557 154 R N 3.477 124.112 120.500 0.225 0.000 2.505 154 R HA -0.067 4.273 4.340 -0.001 0.000 0.274 154 R C -2.253 174.245 176.300 0.331 0.000 0.955 154 R CA -0.906 55.315 56.100 0.200 0.000 1.109 154 R CB -0.447 29.931 30.300 0.130 0.000 0.890 154 R HN 0.289 nan 8.270 nan 0.000 0.415 155 P HA 0.010 nan 4.420 nan 0.000 0.266 155 P C -2.418 175.004 177.300 0.203 0.000 1.195 155 P CA -0.972 62.280 63.100 0.254 0.000 0.768 155 P CB 0.140 31.928 31.700 0.147 0.000 0.838 156 P HA 0.176 nan 4.420 nan 0.000 0.277 156 P C -0.876 176.422 177.300 -0.004 0.000 1.240 156 P CA -0.241 62.783 63.100 -0.127 0.000 0.798 156 P CB 0.771 32.214 31.700 -0.429 0.000 0.979 157 V N 3.721 123.649 119.914 0.024 0.000 2.488 157 V HA 0.357 4.476 4.120 -0.001 0.000 0.293 157 V C 0.141 176.256 176.094 0.034 0.000 1.027 157 V CA -0.557 61.761 62.300 0.030 0.000 0.862 157 V CB 1.433 33.280 31.823 0.040 0.000 1.008 157 V HN 0.443 nan 8.190 nan 0.000 0.428 158 R N 5.541 126.057 120.500 0.026 0.000 2.287 158 R HA 0.820 5.159 4.340 -0.001 0.000 0.316 158 R C -0.609 175.705 176.300 0.023 0.000 1.050 158 R CA -0.138 55.981 56.100 0.032 0.000 0.983 158 R CB 1.310 31.628 30.300 0.031 0.000 1.140 158 R HN 0.633 nan 8.270 nan 0.000 0.528 219 P HA 0.351 nan 4.420 nan 0.000 0.273 219 P C 0.425 177.735 177.300 0.017 0.000 1.319 219 P CA 0.219 63.330 63.100 0.018 0.000 0.885 219 P CB -0.096 31.613 31.700 0.015 0.000 1.015 220 L N 2.022 123.256 121.223 0.018 0.000 3.739 220 L HA -0.281 4.058 4.340 -0.001 0.000 0.442 220 L C 1.616 178.499 176.870 0.021 0.000 1.241 220 L CA 0.783 55.631 54.840 0.014 0.000 0.819 220 L CB -2.395 39.665 42.059 0.002 0.000 1.679 220 L HN 0.467 nan 8.230 nan 0.000 0.889 221 S N -1.632 114.086 115.700 0.031 0.000 2.447 221 S HA -0.048 4.422 4.470 -0.001 0.000 0.233 221 S C 1.582 176.213 174.600 0.052 0.000 1.006 221 S CA 0.773 58.996 58.200 0.038 0.000 0.957 221 S CB 0.087 63.309 63.200 0.038 0.000 0.773 221 S HN 0.497 nan 8.310 nan 0.000 0.507 222 M N 0.652 120.285 119.600 0.055 0.000 2.514 222 M HA 0.338 4.818 4.480 -0.001 0.000 0.258 222 M C 1.772 178.111 176.300 0.065 0.000 1.119 222 M CA 0.181 55.528 55.300 0.078 0.000 1.111 222 M CB -1.094 31.555 32.600 0.082 0.000 1.390 222 M HN 0.400 nan 8.290 nan 0.000 0.475 223 L N 1.960 123.200 121.223 0.027 0.000 2.043 223 L HA -0.102 4.238 4.340 -0.001 0.000 0.212 223 L C -0.873 175.996 176.870 -0.001 0.000 1.075 223 L CA 2.453 57.289 54.840 -0.006 0.000 0.752 223 L CB -1.944 40.106 42.059 -0.015 0.000 0.891 223 L HN 0.089 nan 8.230 nan 0.000 0.432 224 P HA -0.148 nan 4.420 nan 0.000 0.216 224 P C 1.288 178.602 177.300 0.024 0.000 1.153 224 P CA 1.655 64.771 63.100 0.027 0.000 0.848 224 P CB -0.090 31.642 31.700 0.055 0.000 0.787 225 H N -0.295 118.764 119.070 -0.018 0.000 2.299 225 H HA -0.008 4.549 4.556 0.001 0.000 0.302 225 H C 1.805 177.025 175.328 -0.180 0.000 1.078 225 H CA 1.534 57.569 56.048 -0.022 0.000 1.323 225 H CB -0.875 28.943 29.762 0.094 0.000 1.381 225 H HN -0.091 nan 8.280 nan 0.000 0.498 226 L N -0.154 120.996 121.223 -0.121 0.000 2.141 226 L HA -0.044 4.295 4.340 -0.001 0.000 0.209 226 L C 2.871 179.553 176.870 -0.314 0.000 1.094 226 L CA 0.716 55.377 54.840 -0.300 0.000 0.763 226 L CB -0.719 41.226 42.059 -0.190 0.000 0.908 226 L HN 0.426 nan 8.230 nan 0.000 0.437 227 A N 0.425 123.126 122.820 -0.198 0.000 1.927 227 A HA -0.278 4.041 4.320 -0.001 0.000 0.220 227 A C 1.908 179.333 177.584 -0.265 0.000 1.185 227 A CA 2.360 54.306 52.037 -0.152 0.000 0.639 227 A CB -0.555 18.399 19.000 -0.077 0.000 0.820 227 A HN 0.372 nan 8.150 nan 0.000 0.451 228 D N -0.646 119.509 120.400 -0.407 0.000 2.224 228 D HA -0.036 4.603 4.640 -0.001 0.000 0.205 228 D C 1.866 177.448 176.300 -1.197 0.000 0.965 228 D CA 0.427 54.043 54.000 -0.640 0.000 0.852 228 D CB -0.259 40.195 40.800 -0.577 0.000 0.947 228 D HN 0.432 nan 8.370 nan 0.000 0.494 229 L N 0.384 120.879 121.223 -1.213 0.000 2.056 229 L HA -0.148 4.192 4.340 -0.001 0.000 0.207 229 L C 2.171 178.697 176.870 -0.573 0.000 1.078 229 L CA 0.893 55.031 54.840 -1.169 0.000 0.749 229 L CB -0.015 41.536 42.059 -0.848 0.000 0.901 229 L HN -0.072 nan 8.230 nan 0.000 0.433 230 V N -1.309 118.378 119.914 -0.378 0.000 2.307 230 V HA -0.275 3.845 4.120 -0.001 0.000 0.245 230 V C 2.653 178.658 176.094 -0.148 0.000 1.045 230 V CA 1.840 64.039 62.300 -0.169 0.000 1.024 230 V CB -0.340 31.467 31.823 -0.025 0.000 0.651 230 V HN 0.472 nan 8.190 nan 0.000 0.449 231 S N -1.064 114.521 115.700 -0.190 0.000 2.365 231 S HA -0.315 4.154 4.470 -0.001 0.000 0.225 231 S C 2.006 176.526 174.600 -0.132 0.000 1.039 231 S CA 2.424 60.520 58.200 -0.173 0.000 1.033 231 S CB -0.502 62.600 63.200 -0.165 0.000 0.887 231 S HN 0.680 nan 8.310 nan 0.000 0.447 232 Y N 1.840 121.968 120.300 -0.288 0.000 2.128 232 Y HA -0.131 4.420 4.550 0.001 0.000 0.284 232 Y C 2.588 178.417 175.900 -0.118 0.000 1.154 232 Y CA 2.123 60.115 58.100 -0.180 0.000 1.149 232 Y CB -0.743 37.595 38.460 -0.203 0.000 0.976 232 Y HN 0.289 nan 8.280 nan 0.000 0.505 233 S N 0.859 116.578 115.700 0.033 0.000 2.382 233 S HA -0.178 4.292 4.470 -0.001 0.000 0.228 233 S C 1.929 176.478 174.600 -0.085 0.000 1.027 233 S CA 1.368 59.571 58.200 0.005 0.000 0.991 233 S CB -0.421 62.809 63.200 0.051 0.000 0.823 233 S HN 0.444 nan 8.310 nan 0.000 0.469 234 I N 2.123 122.624 120.570 -0.115 0.000 2.118 234 I HA -0.259 3.910 4.170 -0.001 0.000 0.241 234 I C 2.587 178.616 176.117 -0.145 0.000 1.070 234 I CA 1.610 62.825 61.300 -0.142 0.000 1.327 234 I CB -1.507 36.365 38.000 -0.213 0.000 1.034 234 I HN 0.433 nan 8.210 nan 0.000 0.405 235 Q N 0.568 120.257 119.800 -0.185 0.000 2.061 235 Q HA -0.213 4.127 4.340 -0.001 0.000 0.204 235 Q C 2.247 178.138 176.000 -0.182 0.000 0.984 235 Q CA 1.372 57.062 55.803 -0.188 0.000 0.846 235 Q CB -0.161 28.437 28.738 -0.235 0.000 0.902 235 Q HN 0.430 nan 8.270 nan 0.000 0.421 236 K N 0.224 120.473 120.400 -0.250 0.000 2.097 236 K HA -0.087 4.232 4.320 -0.001 0.000 0.206 236 K C 2.133 178.720 176.600 -0.022 0.000 1.049 236 K CA 0.798 56.990 56.287 -0.158 0.000 0.933 236 K CB -0.485 31.906 32.500 -0.182 0.000 0.717 236 K HN 0.100 nan 8.250 nan 0.000 0.442 237 V N 1.935 121.833 119.914 -0.027 0.000 2.307 237 V HA -0.222 3.897 4.120 -0.001 0.000 0.245 237 V C 2.388 178.493 176.094 0.018 0.000 1.045 237 V CA 1.431 63.738 62.300 0.012 0.000 1.024 237 V CB -0.421 31.388 31.823 -0.024 0.000 0.651 237 V HN 0.168 nan 8.190 nan 0.000 0.449 238 I N 0.892 121.437 120.570 -0.041 0.000 2.113 238 I HA -0.273 3.897 4.170 -0.001 0.000 0.242 238 I C 2.627 178.708 176.117 -0.060 0.000 1.064 238 I CA 2.013 63.276 61.300 -0.061 0.000 1.320 238 I CB -1.075 36.891 38.000 -0.056 0.000 1.028 238 I HN 0.431 nan 8.210 nan 0.000 0.406 239 G N 0.240 109.022 108.800 -0.030 0.000 2.450 239 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.220 239 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.220 239 G C 1.594 176.503 174.900 0.016 0.000 1.130 239 G CA 0.759 45.851 45.100 -0.014 0.000 0.760 239 G HN 0.401 nan 8.290 nan 0.000 0.557 240 F N 2.146 122.036 119.950 -0.099 0.000 2.128 240 F HA 0.232 4.758 4.527 -0.002 0.000 0.295 240 F C 2.751 178.430 175.800 -0.203 0.000 1.100 240 F CA 1.224 59.163 58.000 -0.102 0.000 1.260 240 F CB -0.271 38.694 39.000 -0.059 0.000 1.009 240 F HN 0.205 nan 8.300 nan 0.000 0.476 241 A N 0.870 123.556 122.820 -0.224 0.000 1.908 241 A HA -0.228 4.092 4.320 -0.001 0.000 0.218 241 A C 2.241 179.322 177.584 -0.838 0.000 1.181 241 A CA 1.924 53.551 52.037 -0.684 0.000 0.627 241 A CB -0.756 17.766 19.000 -0.796 0.000 0.818 241 A HN 0.470 nan 8.150 nan 0.000 0.445 242 K N -1.016 119.127 120.400 -0.429 0.000 2.147 242 K HA -0.036 4.284 4.320 -0.001 0.000 0.205 242 K C 1.597 178.124 176.600 -0.120 0.000 1.049 242 K CA 1.455 57.659 56.287 -0.138 0.000 0.936 242 K CB -0.235 32.247 32.500 -0.030 0.000 0.722 242 K HN 0.536 nan 8.250 nan 0.000 0.446 243 M N 0.838 120.290 119.600 -0.247 0.000 2.561 243 M HA 0.103 4.583 4.480 -0.001 0.000 0.238 243 M C 0.184 176.317 176.300 -0.279 0.000 1.131 243 M CA 0.159 55.327 55.300 -0.220 0.000 1.046 243 M CB 0.174 32.642 32.600 -0.221 0.000 1.532 243 M HN -0.023 nan 8.290 nan 0.000 0.497 244 I N 2.838 123.196 120.570 -0.353 0.000 2.581 244 I HA 0.054 4.224 4.170 -0.001 0.000 0.285 244 I C -1.987 174.079 176.117 -0.084 0.000 1.129 244 I CA -1.799 59.327 61.300 -0.291 0.000 1.397 244 I CB -0.042 37.784 38.000 -0.290 0.000 1.399 244 I HN -0.196 nan 8.210 nan 0.000 0.537 245 P HA -0.014 nan 4.420 nan 0.000 0.257 245 P C 0.850 178.168 177.300 0.031 0.000 1.189 245 P CA 0.808 63.900 63.100 -0.014 0.000 0.780 245 P CB 0.372 32.063 31.700 -0.015 0.000 0.772 246 G N 2.959 111.790 108.800 0.052 0.000 2.278 246 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.210 246 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.210 246 G C 0.804 175.746 174.900 0.070 0.000 1.000 246 G CA -0.010 45.120 45.100 0.051 0.000 0.635 246 G HN 0.462 nan 8.290 nan 0.000 0.495 247 F N 3.043 122.964 119.950 -0.049 0.000 2.216 247 F HA -0.005 4.519 4.527 -0.005 0.000 0.300 247 F C 2.769 178.546 175.800 -0.038 0.000 1.085 247 F CA 2.263 60.234 58.000 -0.048 0.000 1.326 247 F CB -0.034 38.924 39.000 -0.071 0.000 1.027 247 F HN 0.395 nan 8.300 nan 0.000 0.497 248 R N -0.253 120.291 120.500 0.073 0.000 2.115 248 R HA -0.108 4.232 4.340 -0.001 0.000 0.230 248 R C 1.248 177.505 176.300 -0.072 0.000 1.111 248 R CA 1.711 57.812 56.100 0.001 0.000 0.976 248 R CB -1.024 29.299 30.300 0.038 0.000 0.870 248 R HN 0.139 nan 8.270 nan 0.000 0.445 249 D N 1.073 121.437 120.400 -0.061 0.000 2.378 249 D HA 0.028 4.668 4.640 -0.001 0.000 0.222 249 D C 0.621 176.858 176.300 -0.106 0.000 0.980 249 D CA 0.600 54.562 54.000 -0.064 0.000 0.907 249 D CB 0.010 40.788 40.800 -0.037 0.000 0.899 249 D HN 0.257 nan 8.370 nan 0.000 0.527 250 L N 0.645 121.754 121.223 -0.190 0.000 2.456 250 L HA 0.163 4.503 4.340 -0.001 0.000 0.257 250 L C 1.269 178.017 176.870 -0.203 0.000 1.162 250 L CA -0.546 54.153 54.840 -0.235 0.000 0.808 250 L CB 0.799 42.605 42.059 -0.422 0.000 1.136 250 L HN -0.041 nan 8.230 nan 0.000 0.466 251 T N -2.599 111.857 114.554 -0.162 0.000 2.868 251 T HA 0.052 4.402 4.350 -0.001 0.000 0.292 251 T C 1.212 175.829 174.700 -0.138 0.000 1.028 251 T CA -0.196 61.832 62.100 -0.120 0.000 1.059 251 T CB 1.245 70.063 68.868 -0.083 0.000 0.991 251 T HN 0.738 nan 8.240 nan 0.000 0.531 252 S N 0.489 116.133 115.700 -0.093 0.000 2.399 252 S HA -0.148 4.322 4.470 -0.001 0.000 0.231 252 S C 1.254 175.816 174.600 -0.063 0.000 1.022 252 S CA 1.310 59.465 58.200 -0.074 0.000 0.983 252 S CB -0.720 62.454 63.200 -0.043 0.000 0.803 252 S HN 0.784 nan 8.310 nan 0.000 0.480 253 D N 1.583 121.948 120.400 -0.058 0.000 2.149 253 D HA 0.022 4.661 4.640 -0.001 0.000 0.201 253 D C 1.591 177.863 176.300 -0.048 0.000 0.972 253 D CA 1.119 55.093 54.000 -0.042 0.000 0.835 253 D CB -0.248 40.532 40.800 -0.034 0.000 0.966 253 D HN 0.346 nan 8.370 nan 0.000 0.476 254 D N 0.080 120.434 120.400 -0.078 0.000 2.123 254 D HA -0.074 4.565 4.640 -0.001 0.000 0.200 254 D C 1.983 178.220 176.300 -0.104 0.000 0.976 254 D CA 0.579 54.528 54.000 -0.085 0.000 0.831 254 D CB -0.131 40.603 40.800 -0.110 0.000 0.974 254 D HN 0.277 nan 8.370 nan 0.000 0.469 255 Q N 0.031 119.717 119.800 -0.190 0.000 2.152 255 Q HA -0.153 4.186 4.340 -0.001 0.000 0.206 255 Q C 2.115 178.151 176.000 0.060 0.000 0.985 255 Q CA 0.796 56.495 55.803 -0.173 0.000 0.863 255 Q CB 0.079 28.674 28.738 -0.237 0.000 0.904 255 Q HN 0.294 nan 8.270 nan 0.000 0.422 256 I N -0.065 120.513 120.570 0.013 0.000 2.202 256 I HA -0.208 3.962 4.170 -0.001 0.000 0.242 256 I C 2.348 178.485 176.117 0.033 0.000 1.091 256 I CA 1.089 62.406 61.300 0.027 0.000 1.368 256 I CB -1.197 36.804 38.000 0.002 0.000 1.058 256 I HN 0.060 nan 8.210 nan 0.000 0.410 257 V N 1.088 121.014 119.914 0.020 0.000 2.295 257 V HA -0.252 3.867 4.120 -0.001 0.000 0.246 257 V C 2.621 178.742 176.094 0.046 0.000 1.049 257 V CA 1.472 63.787 62.300 0.024 0.000 1.024 257 V CB -0.614 31.216 31.823 0.011 0.000 0.648 257 V HN 0.321 nan 8.190 nan 0.000 0.447 258 L N -0.931 120.335 121.223 0.071 0.000 2.056 258 L HA -0.158 4.182 4.340 -0.001 0.000 0.207 258 L C 2.429 179.364 176.870 0.108 0.000 1.078 258 L CA 1.420 56.324 54.840 0.107 0.000 0.749 258 L CB -0.476 41.692 42.059 0.181 0.000 0.901 258 L HN 0.304 nan 8.230 nan 0.000 0.433 259 L N -0.186 121.111 121.223 0.123 0.000 2.109 259 L HA -0.206 4.133 4.340 -0.001 0.000 0.207 259 L C 2.658 179.544 176.870 0.028 0.000 1.086 259 L CA 1.220 56.104 54.840 0.073 0.000 0.760 259 L CB -0.305 41.801 42.059 0.078 0.000 0.910 259 L HN 0.246 nan 8.230 nan 0.000 0.437 260 K N -0.126 120.290 120.400 0.027 0.000 2.148 260 K HA -0.150 4.170 4.320 -0.001 0.000 0.204 260 K C 2.091 178.721 176.600 0.050 0.000 1.050 260 K CA 1.659 57.954 56.287 0.013 0.000 0.942 260 K CB 0.131 32.639 32.500 0.013 0.000 0.724 260 K HN 0.336 nan 8.250 nan 0.000 0.446 261 S N -1.044 114.685 115.700 0.047 0.000 2.492 261 S HA -0.026 4.444 4.470 -0.001 0.000 0.218 261 S C 1.768 176.387 174.600 0.032 0.000 1.016 261 S CA 0.457 58.686 58.200 0.047 0.000 0.916 261 S CB 0.437 63.658 63.200 0.035 0.000 0.791 261 S HN 0.308 nan 8.310 nan 0.000 0.513 262 S N 1.636 117.353 115.700 0.029 0.000 2.503 262 S HA 0.429 4.898 4.470 -0.001 0.000 0.217 262 S C 2.015 176.614 174.600 -0.002 0.000 0.999 262 S CA 0.321 58.526 58.200 0.008 0.000 0.914 262 S CB -0.408 62.801 63.200 0.016 0.000 0.782 262 S HN 0.612 nan 8.310 nan 0.000 0.520 263 A N 2.401 125.232 122.820 0.019 0.000 1.884 263 A HA -0.118 4.202 4.320 -0.001 0.000 0.219 263 A C 2.133 179.725 177.584 0.014 0.000 1.197 263 A CA 1.978 54.022 52.037 0.012 0.000 0.637 263 A CB -1.012 17.988 19.000 -0.000 0.000 0.827 263 A HN 0.561 nan 8.150 nan 0.000 0.450 264 I N -0.003 120.582 120.570 0.026 0.000 2.394 264 I HA -0.150 4.020 4.170 -0.001 0.000 0.251 264 I C 2.157 178.183 176.117 -0.153 0.000 1.136 264 I CA 1.636 62.865 61.300 -0.117 0.000 1.425 264 I CB -0.419 37.324 38.000 -0.428 0.000 1.079 264 I HN 0.475 nan 8.210 nan 0.000 0.425 265 E N -0.483 119.643 120.200 -0.123 0.000 2.072 265 E HA -0.162 4.187 4.350 -0.001 0.000 0.191 265 E C 2.228 178.778 176.600 -0.083 0.000 0.985 265 E CA 1.585 57.906 56.400 -0.132 0.000 0.801 265 E CB -0.175 29.460 29.700 -0.107 0.000 0.750 265 E HN 0.351 nan 8.360 nan 0.000 0.452 266 V N 1.536 121.412 119.914 -0.064 0.000 2.515 266 V HA -0.215 3.904 4.120 -0.001 0.000 0.250 266 V C 2.199 178.268 176.094 -0.041 0.000 1.058 266 V CA 1.253 63.510 62.300 -0.071 0.000 1.064 266 V CB -0.402 31.373 31.823 -0.080 0.000 0.675 266 V HN 0.257 nan 8.190 nan 0.000 0.461 267 I N -0.565 119.991 120.570 -0.023 0.000 2.226 267 I HA -0.300 3.870 4.170 -0.001 0.000 0.245 267 I C 2.505 178.648 176.117 0.045 0.000 1.100 267 I CA 1.830 63.138 61.300 0.014 0.000 1.374 267 I CB -0.285 37.704 38.000 -0.019 0.000 1.057 267 I HN 0.274 nan 8.210 nan 0.000 0.413 268 M N 0.102 119.707 119.600 0.008 0.000 2.086 268 M HA -0.226 4.254 4.480 -0.001 0.000 0.261 268 M C 2.332 178.791 176.300 0.265 0.000 1.067 268 M CA 1.917 57.277 55.300 0.101 0.000 1.116 268 M CB -0.407 32.164 32.600 -0.048 0.000 1.348 268 M HN 0.199 nan 8.290 nan 0.000 0.407 269 L N 0.030 121.367 121.223 0.190 0.000 1.994 269 L HA -0.231 4.109 4.340 -0.001 0.000 0.208 269 L C 2.799 179.781 176.870 0.187 0.000 1.071 269 L CA 1.623 56.577 54.840 0.190 0.000 0.745 269 L CB -0.735 41.332 42.059 0.012 0.000 0.892 269 L HN 0.374 nan 8.230 nan 0.000 0.431 270 R N -0.019 120.545 120.500 0.107 0.000 2.148 270 R HA -0.109 4.231 4.340 -0.001 0.000 0.227 270 R C 2.252 178.760 176.300 0.348 0.000 1.103 270 R CA 1.425 57.628 56.100 0.172 0.000 0.983 270 R CB -0.831 29.548 30.300 0.132 0.000 0.874 270 R HN 0.380 nan 8.270 nan 0.000 0.451 271 S N 0.864 116.795 115.700 0.386 0.000 2.442 271 S HA -0.191 4.279 4.470 -0.001 0.000 0.236 271 S C 1.729 176.736 174.600 0.678 0.000 1.007 271 S CA 1.165 59.685 58.200 0.534 0.000 0.965 271 S CB -0.688 62.736 63.200 0.373 0.000 0.773 271 S HN 0.543 nan 8.310 nan 0.000 0.504 272 N N 0.968 119.951 118.700 0.471 0.000 2.348 272 N HA -0.192 4.548 4.740 -0.001 0.000 0.185 272 N C 1.974 177.657 175.510 0.287 0.000 1.019 272 N CA 1.166 54.416 53.050 0.334 0.000 0.880 272 N CB -0.207 38.389 38.487 0.180 0.000 0.965 272 N HN 0.695 nan 8.380 nan 0.000 0.437 273 Q N 0.249 120.199 119.800 0.250 0.000 2.167 273 Q HA -0.084 4.256 4.340 -0.001 0.000 0.202 273 Q C 1.864 178.059 176.000 0.326 0.000 0.970 273 Q CA 1.569 57.464 55.803 0.154 0.000 0.855 273 Q CB 0.073 28.805 28.738 -0.009 0.000 0.911 273 Q HN 0.386 nan 8.270 nan 0.000 0.438 274 S N -1.068 114.931 115.700 0.499 0.000 2.524 274 S HA 0.048 4.518 4.470 -0.001 0.000 0.216 274 S C 0.325 175.119 174.600 0.323 0.000 0.987 274 S CA -0.674 57.785 58.200 0.431 0.000 0.909 274 S CB -0.078 63.381 63.200 0.432 0.000 0.781 274 S HN 0.330 nan 8.310 nan 0.000 0.521 275 F N 2.736 122.776 119.950 0.149 0.000 2.429 275 F HA 0.554 5.081 4.527 -0.001 0.000 0.348 275 F C 0.135 175.849 175.800 -0.145 0.000 1.109 275 F CA 0.256 58.115 58.000 -0.235 0.000 1.232 275 F CB 1.331 40.025 39.000 -0.510 0.000 1.157 275 F HN 0.036 nan 8.300 nan 0.000 0.564 276 T N 7.012 120.959 114.554 -1.012 0.000 2.916 276 T HA 0.287 4.636 4.350 -0.001 0.000 0.298 276 T C 0.602 174.797 174.700 -0.843 0.000 1.031 276 T CA -0.728 60.980 62.100 -0.653 0.000 0.993 276 T CB 1.207 69.883 68.868 -0.320 0.000 1.045 276 T HN 0.758 nan 8.240 nan 0.000 0.454 277 M N 2.415 121.762 119.600 -0.421 0.000 2.659 277 M HA 0.039 4.519 4.480 -0.001 0.000 0.243 277 M C 0.922 177.105 176.300 -0.195 0.000 1.111 277 M CA 0.431 55.585 55.300 -0.245 0.000 1.070 277 M CB -0.139 32.437 32.600 -0.040 0.000 1.525 277 M HN 0.591 nan 8.290 nan 0.000 0.517 278 D N 2.050 122.321 120.400 -0.216 0.000 2.088 278 D HA -0.155 4.484 4.640 -0.001 0.000 0.191 278 D C 0.993 177.208 176.300 -0.141 0.000 0.992 278 D CA 1.612 55.524 54.000 -0.147 0.000 0.831 278 D CB -0.204 40.514 40.800 -0.136 0.000 0.973 278 D HN 0.509 nan 8.370 nan 0.000 0.447 279 D N -1.007 119.281 120.400 -0.186 0.000 2.571 279 D HA 0.053 4.692 4.640 -0.001 0.000 0.239 279 D C 0.128 176.327 176.300 -0.169 0.000 1.267 279 D CA -0.237 53.680 54.000 -0.138 0.000 0.823 279 D CB 0.012 40.750 40.800 -0.103 0.000 1.056 279 D HN -0.106 nan 8.370 nan 0.000 0.494 280 M N 0.496 119.922 119.600 -0.291 0.000 2.253 280 M HA -0.176 4.304 4.480 -0.001 0.000 0.195 280 M C -0.591 175.514 176.300 -0.325 0.000 0.512 280 M CA 0.645 55.761 55.300 -0.307 0.000 0.442 280 M CB -2.953 29.640 32.600 -0.011 0.000 1.189 280 M HN 0.447 nan 8.290 nan 0.000 0.923 281 S N -1.858 113.492 115.700 -0.582 0.000 2.627 281 S HA 0.780 5.250 4.470 -0.001 0.000 0.283 281 S C -0.736 173.662 174.600 -0.336 0.000 1.127 281 S CA -0.931 57.118 58.200 -0.252 0.000 0.863 281 S CB 2.178 65.347 63.200 -0.053 0.000 1.121 281 S HN 0.461 nan 8.310 nan 0.000 0.479 282 W N 1.952 123.346 121.300 0.157 0.000 2.357 282 W HA 0.287 4.948 4.660 0.001 0.000 0.317 282 W C -0.476 176.071 176.519 0.046 0.000 1.101 282 W CA -0.244 57.220 57.345 0.198 0.000 1.380 282 W CB 0.970 30.656 29.460 0.377 0.000 1.266 282 W HN 0.764 nan 8.180 nan 0.000 0.419 283 D N 3.295 123.750 120.400 0.093 0.000 2.428 283 D HA 0.220 4.859 4.640 -0.001 0.000 0.221 283 D C -0.763 175.436 176.300 -0.167 0.000 1.123 283 D CA -0.151 53.818 54.000 -0.052 0.000 0.869 283 D CB 0.357 41.110 40.800 -0.079 0.000 1.032 283 D HN 0.063 nan 8.370 nan 0.000 0.506 284 C N 4.110 123.208 119.300 -0.337 0.000 2.170 284 C HA 0.771 5.231 4.460 -0.001 0.000 0.339 284 C C 1.466 176.211 174.990 -0.409 0.000 1.056 284 C CA 0.075 58.607 59.018 -0.810 0.000 1.535 284 C CB -0.397 26.640 27.740 -1.171 0.000 1.785 284 C HN 0.900 nan 8.230 nan 0.000 0.440 285 G N 2.937 111.649 108.800 -0.147 0.000 5.347 285 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.299 285 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.299 285 G C 0.226 175.086 174.900 -0.067 0.000 1.492 285 G CA 0.695 45.780 45.100 -0.024 0.000 0.991 285 G HN 1.117 nan 8.290 nan 0.000 0.749 286 S N -2.750 112.880 115.700 -0.116 0.000 2.663 286 S HA 0.452 4.921 4.470 -0.001 0.000 0.264 286 S C 0.574 175.051 174.600 -0.204 0.000 1.112 286 S CA 0.944 59.059 58.200 -0.142 0.000 0.823 286 S CB 0.675 63.810 63.200 -0.107 0.000 1.111 286 S HN 1.273 nan 8.310 nan 0.000 0.476 287 Q N 1.128 120.822 119.800 -0.176 0.000 2.410 287 Q HA -0.311 4.029 4.340 -0.001 0.000 0.227 287 Q C 0.867 176.718 176.000 -0.249 0.000 1.099 287 Q CA 3.300 58.993 55.803 -0.182 0.000 0.988 287 Q CB -1.052 27.599 28.738 -0.144 0.000 1.051 287 Q HN 0.776 nan 8.270 nan 0.000 0.518 288 D N -2.213 117.989 120.400 -0.330 0.000 2.221 288 D HA -0.140 4.499 4.640 -0.001 0.000 0.204 288 D C 0.466 176.518 176.300 -0.413 0.000 0.982 288 D CA 1.356 55.101 54.000 -0.425 0.000 0.857 288 D CB -0.024 40.406 40.800 -0.616 0.000 0.934 288 D HN 0.538 nan 8.370 nan 0.000 0.475 289 Y N -0.563 119.570 120.300 -0.279 0.000 2.713 289 Y HA 0.276 4.827 4.550 0.001 0.000 0.269 289 Y C 0.248 175.645 175.900 -0.838 0.000 1.106 289 Y CA -0.886 56.928 58.100 -0.476 0.000 1.174 289 Y CB 0.538 38.878 38.460 -0.200 0.000 1.186 289 Y HN -0.275 nan 8.280 nan 0.000 0.555 290 K N 1.390 121.439 120.400 -0.585 0.000 2.265 290 K HA 0.396 4.715 4.320 -0.001 0.000 0.267 290 K C -1.640 174.721 176.600 -0.399 0.000 0.994 290 K CA -0.418 55.620 56.287 -0.414 0.000 0.860 290 K CB 0.796 33.176 32.500 -0.200 0.000 1.099 290 K HN 0.148 nan 8.250 nan 0.000 0.448 291 Y N 2.367 122.809 120.300 0.237 0.000 2.409 291 Y HA 0.300 4.849 4.550 -0.001 0.000 0.339 291 Y C 0.305 176.415 175.900 0.350 0.000 1.033 291 Y CA -0.750 57.519 58.100 0.282 0.000 1.094 291 Y CB 1.544 40.188 38.460 0.307 0.000 1.210 291 Y HN 0.672 nan 8.280 nan 0.000 0.456 292 D N -0.431 120.230 120.400 0.435 0.000 2.652 292 D HA 0.173 4.813 4.640 -0.001 0.000 0.285 292 D C 0.349 176.841 176.300 0.320 0.000 1.173 292 D CA -0.640 53.561 54.000 0.336 0.000 0.981 292 D CB 1.454 42.362 40.800 0.180 0.000 1.440 292 D HN 0.334 nan 8.370 nan 0.000 0.485 293 V N 0.264 120.332 119.914 0.256 0.000 2.282 293 V HA -0.270 3.849 4.120 -0.001 0.000 0.249 293 V C 2.651 178.853 176.094 0.180 0.000 1.057 293 V CA 2.941 65.377 62.300 0.227 0.000 1.032 293 V CB -1.240 30.681 31.823 0.164 0.000 0.645 293 V HN 0.884 nan 8.190 nan 0.000 0.447 294 T N -1.078 113.563 114.554 0.145 0.000 2.857 294 T HA -0.183 4.166 4.350 -0.001 0.000 0.266 294 T C 1.609 176.385 174.700 0.127 0.000 1.048 294 T CA 1.639 63.808 62.100 0.116 0.000 1.139 294 T CB -0.396 68.524 68.868 0.088 0.000 0.874 294 T HN 0.528 nan 8.240 nan 0.000 0.455 295 D N 0.913 121.409 120.400 0.161 0.000 2.087 295 D HA -0.079 4.561 4.640 -0.001 0.000 0.192 295 D C 2.335 178.732 176.300 0.162 0.000 0.993 295 D CA 1.296 55.404 54.000 0.180 0.000 0.828 295 D CB -0.770 40.192 40.800 0.270 0.000 0.968 295 D HN 0.312 nan 8.370 nan 0.000 0.448 296 V N 0.867 120.895 119.914 0.189 0.000 2.282 296 V HA -0.260 3.860 4.120 -0.001 0.000 0.249 296 V C 2.634 178.797 176.094 0.115 0.000 1.057 296 V CA 1.972 64.355 62.300 0.139 0.000 1.032 296 V CB -0.713 31.226 31.823 0.193 0.000 0.645 296 V HN 0.193 nan 8.190 nan 0.000 0.447 297 S N -0.450 115.328 115.700 0.129 0.000 2.380 297 S HA -0.273 4.196 4.470 -0.001 0.000 0.229 297 S C 1.764 176.409 174.600 0.076 0.000 1.043 297 S CA 1.829 60.092 58.200 0.105 0.000 1.038 297 S CB -0.318 62.942 63.200 0.099 0.000 0.872 297 S HN 0.670 nan 8.310 nan 0.000 0.456 298 K N 0.450 120.894 120.400 0.073 0.000 2.569 298 K HA 0.217 4.537 4.320 -0.001 0.000 0.193 298 K C 1.176 177.797 176.600 0.035 0.000 1.026 298 K CA 0.460 56.779 56.287 0.054 0.000 1.093 298 K CB 0.022 32.559 32.500 0.062 0.000 0.849 298 K HN 0.383 nan 8.250 nan 0.000 0.509 299 A N -0.145 122.685 122.820 0.018 0.000 2.382 299 A HA 0.351 4.671 4.320 -0.001 0.000 0.228 299 A C 1.242 178.780 177.584 -0.076 0.000 1.217 299 A CA 0.444 52.465 52.037 -0.027 0.000 0.923 299 A CB 0.431 19.401 19.000 -0.049 0.000 0.979 299 A HN 0.312 nan 8.150 nan 0.000 0.515 300 G N -1.165 107.609 108.800 -0.043 0.000 2.183 300 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.168 300 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.168 300 G C -0.320 174.588 174.900 0.014 0.000 1.008 300 G CA -0.088 44.984 45.100 -0.046 0.000 0.677 300 G HN 0.496 nan 8.290 nan 0.000 0.498 301 H N 1.301 120.375 119.070 0.008 0.000 2.457 301 H HA 0.690 5.246 4.556 -0.001 0.000 0.335 301 H C 1.180 176.519 175.328 0.018 0.000 1.115 301 H CA 0.320 56.372 56.048 0.006 0.000 1.219 301 H CB 1.480 31.252 29.762 0.017 0.000 1.471 301 H HN 0.397 nan 8.280 nan 0.000 0.491 302 T N -0.643 113.988 114.554 0.127 0.000 2.889 302 T HA 0.064 4.413 4.350 -0.001 0.000 0.340 302 T C 1.289 176.029 174.700 0.066 0.000 1.145 302 T CA -0.409 61.733 62.100 0.071 0.000 0.986 302 T CB 0.450 69.338 68.868 0.032 0.000 1.461 302 T HN 0.306 nan 8.240 nan 0.000 0.541 303 L N 0.064 121.316 121.223 0.048 0.000 2.585 303 L HA 0.343 4.683 4.340 -0.001 0.000 0.226 303 L C 2.436 179.323 176.870 0.030 0.000 1.113 303 L CA 0.696 55.567 54.840 0.051 0.000 0.876 303 L CB -0.655 41.434 42.059 0.050 0.000 1.072 303 L HN 0.808 nan 8.230 nan 0.000 0.468 304 E N -0.529 119.677 120.200 0.010 0.000 2.204 304 E HA -0.235 4.115 4.350 -0.001 0.000 0.195 304 E C 1.860 178.447 176.600 -0.023 0.000 0.990 304 E CA 1.342 57.736 56.400 -0.009 0.000 0.821 304 E CB 0.018 29.703 29.700 -0.024 0.000 0.750 304 E HN 0.352 nan 8.360 nan 0.000 0.477 305 L N -0.576 120.629 121.223 -0.031 0.000 2.262 305 L HA 0.245 4.585 4.340 -0.001 0.000 0.197 305 L C 1.914 178.796 176.870 0.020 0.000 1.073 305 L CA 1.116 55.929 54.840 -0.046 0.000 0.800 305 L CB -0.402 41.574 42.059 -0.138 0.000 0.987 305 L HN 0.165 nan 8.230 nan 0.000 0.470 306 I N -0.018 120.590 120.570 0.065 0.000 2.286 306 I HA -0.212 3.957 4.170 -0.001 0.000 0.248 306 I C 2.537 178.730 176.117 0.127 0.000 1.115 306 I CA 1.320 62.698 61.300 0.129 0.000 1.392 306 I CB -0.427 37.666 38.000 0.154 0.000 1.065 306 I HN 0.436 nan 8.210 nan 0.000 0.418 307 E N 1.896 122.149 120.200 0.088 0.000 2.017 307 E HA -0.201 4.149 4.350 -0.001 0.000 0.193 307 E C -0.554 176.090 176.600 0.073 0.000 0.997 307 E CA 1.764 58.211 56.400 0.078 0.000 0.804 307 E CB -1.035 28.698 29.700 0.055 0.000 0.757 307 E HN 0.284 nan 8.360 nan 0.000 0.448 308 P HA -0.112 nan 4.420 nan 0.000 0.223 308 P C 1.850 179.202 177.300 0.087 0.000 1.151 308 P CA 0.686 63.820 63.100 0.056 0.000 0.787 308 P CB -0.170 31.545 31.700 0.025 0.000 0.788 309 L N -0.104 121.175 121.223 0.092 0.000 2.017 309 L HA -0.101 4.239 4.340 -0.001 0.000 0.208 309 L C 2.396 179.376 176.870 0.183 0.000 1.073 309 L CA 1.738 56.663 54.840 0.143 0.000 0.745 309 L CB -1.302 40.862 42.059 0.174 0.000 0.894 309 L HN -0.196 nan 8.230 nan 0.000 0.432 310 I N -0.704 119.945 120.570 0.130 0.000 2.202 310 I HA -0.276 3.894 4.170 -0.001 0.000 0.242 310 I C 2.490 178.578 176.117 -0.049 0.000 1.091 310 I CA 1.136 62.437 61.300 0.002 0.000 1.368 310 I CB -0.407 37.645 38.000 0.086 0.000 1.058 310 I HN 0.231 nan 8.210 nan 0.000 0.410 311 K N 1.187 121.608 120.400 0.035 0.000 2.034 311 K HA -0.268 4.052 4.320 -0.001 0.000 0.214 311 K C 2.004 178.610 176.600 0.010 0.000 1.051 311 K CA 1.917 58.221 56.287 0.029 0.000 0.931 311 K CB -0.750 31.784 32.500 0.056 0.000 0.715 311 K HN 0.203 nan 8.250 nan 0.000 0.446 312 F N 1.442 121.341 119.950 -0.085 0.000 2.065 312 F HA -0.314 4.212 4.527 -0.001 0.000 0.298 312 F C 2.053 177.757 175.800 -0.160 0.000 1.112 312 F CA 1.804 59.749 58.000 -0.092 0.000 1.212 312 F CB -0.337 38.625 39.000 -0.062 0.000 0.975 312 F HN 0.133 nan 8.300 nan 0.000 0.476 313 Q N 0.284 119.908 119.800 -0.293 0.000 2.096 313 Q HA -0.150 4.190 4.340 -0.001 0.000 0.204 313 Q C 2.574 178.234 176.000 -0.568 0.000 0.982 313 Q CA 1.838 57.227 55.803 -0.690 0.000 0.850 313 Q CB -1.114 26.708 28.738 -1.526 0.000 0.901 313 Q HN 0.443 nan 8.270 nan 0.000 0.422 314 V N 0.411 120.117 119.914 -0.347 0.000 2.295 314 V HA -0.193 3.927 4.120 -0.001 0.000 0.246 314 V C 2.328 178.355 176.094 -0.113 0.000 1.049 314 V CA 2.004 64.252 62.300 -0.087 0.000 1.024 314 V CB -1.205 30.617 31.823 -0.002 0.000 0.648 314 V HN 0.451 nan 8.190 nan 0.000 0.447 315 G N -0.513 108.184 108.800 -0.171 0.000 2.422 315 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.218 315 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.218 315 G C 1.558 176.327 174.900 -0.218 0.000 1.140 315 G CA 0.937 45.941 45.100 -0.160 0.000 0.775 315 G HN 0.435 nan 8.290 nan 0.000 0.545 316 L N 0.366 121.364 121.223 -0.375 0.000 2.109 316 L HA 0.235 4.575 4.340 -0.001 0.000 0.207 316 L C 2.591 179.356 176.870 -0.175 0.000 1.086 316 L CA 1.871 56.498 54.840 -0.356 0.000 0.760 316 L CB -0.418 41.284 42.059 -0.595 0.000 0.910 316 L HN 0.112 nan 8.230 nan 0.000 0.437 317 K N 0.222 120.540 120.400 -0.137 0.000 2.032 317 K HA -0.178 4.141 4.320 -0.001 0.000 0.209 317 K C 2.032 178.625 176.600 -0.013 0.000 1.048 317 K CA 1.743 58.016 56.287 -0.023 0.000 0.927 317 K CB -0.168 32.373 32.500 0.068 0.000 0.712 317 K HN 0.263 nan 8.250 nan 0.000 0.441 318 K N 0.188 120.572 120.400 -0.026 0.000 2.280 318 K HA -0.086 4.234 4.320 -0.001 0.000 0.202 318 K C 1.870 178.467 176.600 -0.004 0.000 1.047 318 K CA 1.074 57.356 56.287 -0.009 0.000 0.942 318 K CB -0.135 32.356 32.500 -0.014 0.000 0.739 318 K HN 0.190 nan 8.250 nan 0.000 0.457 319 L N 0.519 121.726 121.223 -0.027 0.000 2.362 319 L HA -0.090 4.250 4.340 -0.001 0.000 0.219 319 L C -0.247 176.641 176.870 0.030 0.000 1.134 319 L CA 0.390 55.219 54.840 -0.018 0.000 0.807 319 L CB -0.785 41.239 42.059 -0.058 0.000 0.927 319 L HN 0.306 nan 8.230 nan 0.000 0.447 320 N N 0.402 119.127 118.700 0.040 0.000 2.705 320 N HA -0.184 4.556 4.740 -0.001 0.000 0.255 320 N C -0.489 175.109 175.510 0.146 0.000 1.008 320 N CA 0.083 53.184 53.050 0.085 0.000 0.742 320 N CB -1.397 37.152 38.487 0.103 0.000 0.906 320 N HN 0.228 nan 8.380 nan 0.000 0.541 321 L N 0.470 121.757 121.223 0.106 0.000 2.506 321 L HA 0.003 4.342 4.340 -0.001 0.000 0.281 321 L C 1.346 178.379 176.870 0.272 0.000 1.228 321 L CA 0.222 55.152 54.840 0.150 0.000 0.850 321 L CB 0.192 42.315 42.059 0.106 0.000 1.110 321 L HN 0.383 nan 8.230 nan 0.000 0.496 322 H N 1.371 120.601 119.070 0.267 0.000 2.871 322 H HA -0.072 4.483 4.556 -0.001 0.000 0.355 322 H C 0.788 176.181 175.328 0.109 0.000 1.092 322 H CA -0.221 55.948 56.048 0.202 0.000 1.420 322 H CB 1.046 31.011 29.762 0.338 0.000 1.400 322 H HN 0.668 nan 8.280 nan 0.000 0.604 323 E N 2.457 122.771 120.200 0.190 0.000 2.160 323 E HA -0.245 4.105 4.350 -0.001 0.000 0.195 323 E C 1.100 177.748 176.600 0.080 0.000 0.991 323 E CA 1.353 57.824 56.400 0.118 0.000 0.810 323 E CB 0.198 29.967 29.700 0.115 0.000 0.742 323 E HN 0.641 nan 8.360 nan 0.000 0.466 324 E N 0.529 120.738 120.200 0.015 0.000 2.110 324 E HA -0.189 4.160 4.350 -0.001 0.000 0.193 324 E C 1.842 178.320 176.600 -0.204 0.000 0.988 324 E CA 1.506 57.797 56.400 -0.180 0.000 0.804 324 E CB 0.010 29.404 29.700 -0.510 0.000 0.745 324 E HN 0.370 nan 8.360 nan 0.000 0.458 325 E N -0.825 119.321 120.200 -0.090 0.000 2.112 325 E HA -0.167 4.182 4.350 -0.001 0.000 0.190 325 E C 1.850 178.454 176.600 0.008 0.000 0.979 325 E CA 0.847 57.233 56.400 -0.023 0.000 0.814 325 E CB -0.107 29.643 29.700 0.084 0.000 0.762 325 E HN 0.306 nan 8.360 nan 0.000 0.460 326 H N 0.831 119.858 119.070 -0.072 0.000 2.289 326 H HA -0.152 4.404 4.556 -0.001 0.000 0.296 326 H C 2.058 177.269 175.328 -0.196 0.000 1.091 326 H CA 2.331 58.300 56.048 -0.132 0.000 1.274 326 H CB -0.236 29.434 29.762 -0.154 0.000 1.364 326 H HN 0.115 nan 8.280 nan 0.000 0.490 327 V N -1.424 118.368 119.914 -0.203 0.000 2.667 327 V HA -0.076 4.044 4.120 -0.001 0.000 0.252 327 V C 2.540 178.608 176.094 -0.042 0.000 1.065 327 V CA 1.501 63.661 62.300 -0.234 0.000 1.083 327 V CB -0.858 30.928 31.823 -0.062 0.000 0.692 327 V HN 0.343 nan 8.190 nan 0.000 0.468 328 L N -0.629 120.563 121.223 -0.053 0.000 2.093 328 L HA -0.079 4.261 4.340 -0.001 0.000 0.208 328 L C 2.534 179.395 176.870 -0.015 0.000 1.085 328 L CA 1.620 56.451 54.840 -0.014 0.000 0.755 328 L CB -0.435 41.606 42.059 -0.030 0.000 0.904 328 L HN 0.382 nan 8.230 nan 0.000 0.435 329 L N -0.626 120.555 121.223 -0.070 0.000 2.056 329 L HA -0.176 4.164 4.340 -0.001 0.000 0.207 329 L C 2.411 179.223 176.870 -0.097 0.000 1.078 329 L CA 1.679 56.473 54.840 -0.076 0.000 0.749 329 L CB -0.305 41.697 42.059 -0.094 0.000 0.901 329 L HN 0.166 nan 8.230 nan 0.000 0.433 330 M N -1.212 118.270 119.600 -0.196 0.000 2.159 330 M HA -0.180 4.299 4.480 -0.001 0.000 0.263 330 M C 2.190 178.502 176.300 0.020 0.000 1.063 330 M CA 1.702 56.877 55.300 -0.209 0.000 1.110 330 M CB -0.496 31.770 32.600 -0.556 0.000 1.374 330 M HN 0.453 nan 8.290 nan 0.000 0.411 331 A N 0.461 123.370 122.820 0.149 0.000 1.874 331 A HA -0.043 4.276 4.320 -0.001 0.000 0.214 331 A C 2.006 179.638 177.584 0.080 0.000 1.189 331 A CA 0.934 53.086 52.037 0.190 0.000 0.615 331 A CB -0.707 18.369 19.000 0.127 0.000 0.830 331 A HN 0.402 nan 8.150 nan 0.000 0.443 332 I N -0.341 120.261 120.570 0.052 0.000 2.248 332 I HA -0.354 3.815 4.170 -0.001 0.000 0.248 332 I C 2.714 178.851 176.117 0.034 0.000 1.107 332 I CA 1.432 62.758 61.300 0.043 0.000 1.373 332 I CB -0.359 37.663 38.000 0.037 0.000 1.055 332 I HN 0.602 nan 8.210 nan 0.000 0.418 333 C N 1.121 120.431 119.300 0.017 0.000 2.446 333 C HA -0.113 4.346 4.460 -0.001 0.000 0.277 333 C C 2.701 177.706 174.990 0.025 0.000 1.275 333 C CA 0.559 59.581 59.018 0.006 0.000 1.727 333 C CB -0.844 26.884 27.740 -0.019 0.000 2.010 333 C HN 0.407 nan 8.230 nan 0.000 0.486 334 I N 1.181 121.776 120.570 0.042 0.000 2.202 334 I HA -0.094 4.076 4.170 -0.001 0.000 0.242 334 I C 1.164 177.346 176.117 0.109 0.000 1.091 334 I CA 1.293 62.630 61.300 0.063 0.000 1.368 334 I CB -0.367 37.657 38.000 0.039 0.000 1.058 334 I HN 0.100 nan 8.210 nan 0.000 0.410 335 V N 2.073 122.055 119.914 0.113 0.000 2.052 335 V HA 0.086 4.206 4.120 -0.001 0.000 0.281 335 V C 0.109 176.250 176.094 0.077 0.000 1.668 335 V CA 0.085 62.462 62.300 0.127 0.000 1.621 335 V CB -0.953 30.950 31.823 0.132 0.000 1.488 335 V HN 0.166 nan 8.190 nan 0.000 0.513 336 S N 4.226 119.964 115.700 0.063 0.000 2.429 336 S HA 0.374 4.844 4.470 -0.001 0.000 0.302 336 S C -1.476 173.144 174.600 0.033 0.000 1.115 336 S CA -0.899 57.325 58.200 0.040 0.000 1.095 336 S CB 1.879 65.096 63.200 0.028 0.000 0.987 336 S HN 0.349 nan 8.310 nan 0.000 0.474 337 P HA -0.129 nan 4.420 nan 0.000 0.218 337 P C 0.915 178.223 177.300 0.013 0.000 1.148 337 P CA 0.966 64.076 63.100 0.018 0.000 0.822 337 P CB 0.044 31.754 31.700 0.017 0.000 0.784 338 D N -1.765 118.643 120.400 0.013 0.000 2.340 338 D HA -0.048 4.591 4.640 -0.001 0.000 0.220 338 D C 0.352 176.658 176.300 0.009 0.000 1.039 338 D CA 0.135 54.141 54.000 0.009 0.000 0.866 338 D CB -0.356 40.448 40.800 0.007 0.000 0.913 338 D HN 0.003 nan 8.370 nan 0.000 0.523 339 R N 2.346 122.854 120.500 0.013 0.000 2.522 339 R HA 0.162 4.502 4.340 -0.001 0.000 0.284 339 R C -2.106 174.202 176.300 0.012 0.000 1.032 339 R CA -1.348 54.761 56.100 0.014 0.000 1.049 339 R CB -0.444 29.869 30.300 0.022 0.000 0.956 339 R HN 0.211 nan 8.270 nan 0.000 0.422 340 P HA -0.001 nan 4.420 nan 0.000 0.263 340 P C 0.613 177.919 177.300 0.011 0.000 1.195 340 P CA 0.516 63.622 63.100 0.010 0.000 0.762 340 P CB 0.632 32.339 31.700 0.011 0.000 0.799 341 G N 1.527 110.331 108.800 0.007 0.000 2.211 341 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.201 341 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.201 341 G C -0.053 174.846 174.900 -0.001 0.000 0.997 341 G CA -0.237 44.866 45.100 0.004 0.000 0.652 341 G HN 0.520 nan 8.290 nan 0.000 0.500 342 V N 2.035 121.949 119.914 -0.001 0.000 2.740 342 V HA 0.284 4.403 4.120 -0.001 0.000 0.303 342 V C 1.373 177.461 176.094 -0.010 0.000 1.054 342 V CA 0.418 62.714 62.300 -0.007 0.000 1.106 342 V CB 1.605 33.426 31.823 -0.003 0.000 0.957 342 V HN 0.338 nan 8.190 nan 0.000 0.486 343 Q N 1.998 121.787 119.800 -0.018 0.000 2.205 343 Q HA 0.068 4.407 4.340 -0.001 0.000 0.193 343 Q C 1.075 177.063 176.000 -0.019 0.000 0.995 343 Q CA 0.493 56.285 55.803 -0.018 0.000 0.842 343 Q CB -0.333 28.391 28.738 -0.023 0.000 0.941 343 Q HN 0.809 nan 8.270 nan 0.000 0.515 344 D N 1.164 121.548 120.400 -0.027 0.000 2.982 344 D HA 0.176 4.815 4.640 -0.001 0.000 0.238 344 D C 0.733 177.020 176.300 -0.022 0.000 1.168 344 D CA 0.078 54.063 54.000 -0.026 0.000 0.947 344 D CB -0.064 40.715 40.800 -0.036 0.000 1.147 344 D HN 0.241 nan 8.370 nan 0.000 0.450 345 A N 1.556 124.367 122.820 -0.014 0.000 2.084 345 A HA -0.214 4.105 4.320 -0.001 0.000 0.221 345 A C 2.171 179.753 177.584 -0.004 0.000 1.161 345 A CA 1.095 53.127 52.037 -0.007 0.000 0.653 345 A CB -0.145 18.853 19.000 -0.002 0.000 0.802 345 A HN 0.267 nan 8.150 nan 0.000 0.457 346 K N -0.654 119.742 120.400 -0.007 0.000 2.062 346 K HA 0.010 4.329 4.320 -0.001 0.000 0.205 346 K C 1.858 178.456 176.600 -0.005 0.000 1.051 346 K CA 0.868 57.153 56.287 -0.004 0.000 0.941 346 K CB -0.474 32.023 32.500 -0.005 0.000 0.719 346 K HN 0.506 nan 8.250 nan 0.000 0.440 347 L N 1.595 122.811 121.223 -0.012 0.000 2.270 347 L HA -0.056 4.283 4.340 -0.001 0.000 0.210 347 L C 2.048 178.910 176.870 -0.013 0.000 1.104 347 L CA 0.812 55.643 54.840 -0.015 0.000 0.804 347 L CB -0.231 41.812 42.059 -0.026 0.000 0.937 347 L HN -0.138 nan 8.230 nan 0.000 0.450 348 V N 0.599 120.504 119.914 -0.014 0.000 2.295 348 V HA -0.307 3.813 4.120 -0.001 0.000 0.246 348 V C 2.523 178.626 176.094 0.015 0.000 1.049 348 V CA 2.114 64.413 62.300 -0.002 0.000 1.024 348 V CB -0.562 31.260 31.823 -0.001 0.000 0.648 348 V HN 0.512 nan 8.190 nan 0.000 0.447 349 E N 0.357 120.565 120.200 0.013 0.000 2.153 349 E HA -0.195 4.155 4.350 -0.001 0.000 0.194 349 E C 2.132 178.745 176.600 0.022 0.000 0.988 349 E CA 1.324 57.735 56.400 0.020 0.000 0.811 349 E CB -0.260 29.449 29.700 0.016 0.000 0.746 349 E HN 0.571 nan 8.360 nan 0.000 0.466 350 A N 0.564 123.393 122.820 0.015 0.000 1.929 350 A HA -0.080 4.240 4.320 -0.001 0.000 0.216 350 A C 2.105 179.702 177.584 0.023 0.000 1.176 350 A CA 1.064 53.111 52.037 0.016 0.000 0.628 350 A CB -0.438 18.568 19.000 0.009 0.000 0.816 350 A HN 0.336 nan 8.150 nan 0.000 0.444 351 I N -0.839 119.746 120.570 0.025 0.000 2.353 351 I HA -0.241 3.929 4.170 -0.001 0.000 0.248 351 I C 2.726 178.870 176.117 0.045 0.000 1.119 351 I CA 1.420 62.741 61.300 0.035 0.000 1.417 351 I CB -0.267 37.758 38.000 0.042 0.000 1.078 351 I HN 0.459 nan 8.210 nan 0.000 0.421 352 Q N 0.853 120.681 119.800 0.047 0.000 2.046 352 Q HA -0.220 4.119 4.340 -0.001 0.000 0.200 352 Q C 1.717 177.750 176.000 0.054 0.000 0.975 352 Q CA 1.675 57.510 55.803 0.053 0.000 0.836 352 Q CB 0.092 28.862 28.738 0.053 0.000 0.896 352 Q HN 0.411 nan 8.270 nan 0.000 0.428 353 D N 0.295 120.722 120.400 0.045 0.000 2.106 353 D HA -0.179 4.461 4.640 -0.001 0.000 0.191 353 D C 1.962 178.285 176.300 0.038 0.000 0.997 353 D CA 1.215 55.240 54.000 0.042 0.000 0.834 353 D CB -0.175 40.643 40.800 0.030 0.000 0.956 353 D HN 0.182 nan 8.370 nan 0.000 0.448 354 R N -0.129 120.392 120.500 0.034 0.000 2.117 354 R HA -0.113 4.227 4.340 -0.001 0.000 0.243 354 R C 2.481 178.804 176.300 0.039 0.000 1.143 354 R CA 0.841 56.961 56.100 0.033 0.000 0.968 354 R CB -0.294 30.026 30.300 0.033 0.000 0.863 354 R HN 0.248 nan 8.270 nan 0.000 0.444 355 L N -0.630 120.620 121.223 0.045 0.000 2.095 355 L HA -0.103 4.236 4.340 -0.001 0.000 0.204 355 L C 2.384 179.296 176.870 0.070 0.000 1.080 355 L CA 0.899 55.769 54.840 0.049 0.000 0.759 355 L CB -0.337 41.749 42.059 0.046 0.000 0.914 355 L HN 0.120 nan 8.230 nan 0.000 0.439 356 S N 0.404 116.156 115.700 0.087 0.000 2.359 356 S HA -0.184 4.286 4.470 -0.001 0.000 0.222 356 S C 1.728 176.354 174.600 0.043 0.000 1.038 356 S CA 1.720 59.997 58.200 0.130 0.000 1.051 356 S CB -0.393 62.895 63.200 0.146 0.000 0.944 356 S HN 0.454 nan 8.310 nan 0.000 0.433 357 N N 0.929 119.633 118.700 0.007 0.000 2.289 357 N HA -0.051 4.689 4.740 -0.001 0.000 0.184 357 N C 1.638 177.149 175.510 0.002 0.000 1.016 357 N CA 1.201 54.232 53.050 -0.031 0.000 0.872 357 N CB -0.850 37.627 38.487 -0.016 0.000 0.973 357 N HN 0.396 nan 8.380 nan 0.000 0.433 358 T N 1.237 115.813 114.554 0.037 0.000 2.821 358 T HA -0.059 4.291 4.350 -0.001 0.000 0.267 358 T C 1.927 176.688 174.700 0.101 0.000 1.046 358 T CA 0.449 62.588 62.100 0.066 0.000 1.139 358 T CB -0.162 68.741 68.868 0.058 0.000 0.871 358 T HN 0.092 nan 8.240 nan 0.000 0.454 359 L N 1.050 122.331 121.223 0.097 0.000 2.044 359 L HA 0.065 4.404 4.340 -0.001 0.000 0.205 359 L C 2.453 179.402 176.870 0.130 0.000 1.075 359 L CA 1.685 56.614 54.840 0.150 0.000 0.747 359 L CB -0.851 41.327 42.059 0.199 0.000 0.903 359 L HN 0.161 nan 8.230 nan 0.000 0.435 360 Q N -0.987 118.786 119.800 -0.045 0.000 2.077 360 Q HA -0.225 4.115 4.340 -0.001 0.000 0.206 360 Q C 1.981 177.948 176.000 -0.056 0.000 0.989 360 Q CA 2.666 58.341 55.803 -0.214 0.000 0.853 360 Q CB -0.319 28.154 28.738 -0.441 0.000 0.907 360 Q HN 0.561 nan 8.270 nan 0.000 0.418 361 T N -0.203 114.347 114.554 -0.005 0.000 2.777 361 T HA -0.179 4.170 4.350 -0.001 0.000 0.266 361 T C 1.401 176.147 174.700 0.077 0.000 1.040 361 T CA 1.246 63.362 62.100 0.025 0.000 1.141 361 T CB -0.461 68.428 68.868 0.035 0.000 0.868 361 T HN 0.379 nan 8.240 nan 0.000 0.444 362 Y N 1.733 122.053 120.300 0.033 0.000 2.128 362 Y HA -0.147 4.403 4.550 0.000 0.000 0.284 362 Y C 2.051 178.004 175.900 0.088 0.000 1.154 362 Y CA 1.131 59.274 58.100 0.072 0.000 1.149 362 Y CB -0.487 38.029 38.460 0.093 0.000 0.976 362 Y HN 0.144 nan 8.280 nan 0.000 0.505 363 I N 0.040 120.718 120.570 0.180 0.000 2.248 363 I HA -0.364 3.806 4.170 -0.001 0.000 0.248 363 I C 2.353 178.471 176.117 0.002 0.000 1.107 363 I CA 1.218 62.571 61.300 0.088 0.000 1.373 363 I CB -0.361 37.684 38.000 0.076 0.000 1.055 363 I HN 0.264 nan 8.210 nan 0.000 0.418 364 R N 0.009 120.501 120.500 -0.015 0.000 2.062 364 R HA -0.063 4.276 4.340 -0.001 0.000 0.229 364 R C 2.283 178.556 176.300 -0.046 0.000 1.128 364 R CA 1.476 57.564 56.100 -0.021 0.000 0.960 364 R CB -1.014 29.274 30.300 -0.020 0.000 0.855 364 R HN 0.401 nan 8.270 nan 0.000 0.432 365 C N 0.135 119.384 119.300 -0.086 0.000 2.485 365 C HA 0.166 4.626 4.460 -0.001 0.000 0.278 365 C C 2.246 177.144 174.990 -0.154 0.000 1.356 365 C CA 0.115 59.076 59.018 -0.096 0.000 1.747 365 C CB -0.274 27.422 27.740 -0.072 0.000 2.001 365 C HN 0.362 nan 8.230 nan 0.000 0.501 366 R N -0.846 119.468 120.500 -0.311 0.000 2.394 366 R HA 0.167 4.506 4.340 -0.001 0.000 0.220 366 R C -0.049 176.167 176.300 -0.139 0.000 0.887 366 R CA 0.140 56.029 56.100 -0.353 0.000 1.034 366 R CB -0.388 29.377 30.300 -0.892 0.000 1.179 366 R HN 0.560 nan 8.270 nan 0.000 0.561 367 H N 3.168 122.121 119.070 -0.195 0.000 2.597 367 H HA 0.255 4.810 4.556 -0.001 0.000 0.303 367 H C -2.163 173.137 175.328 -0.047 0.000 1.057 367 H CA -1.717 54.260 56.048 -0.118 0.000 1.261 367 H CB 1.308 30.953 29.762 -0.195 0.000 1.397 367 H HN -0.091 nan 8.280 nan 0.000 0.461 368 P HA 0.159 nan 4.420 nan 0.000 0.277 368 P C -2.805 174.547 177.300 0.087 0.000 1.240 368 P CA -1.790 61.326 63.100 0.028 0.000 0.798 368 P CB 1.095 32.792 31.700 -0.005 0.000 0.979 369 P HA 0.170 nan 4.420 nan 0.000 0.274 369 P C -1.621 175.716 177.300 0.061 0.000 1.237 369 P CA -1.194 61.957 63.100 0.084 0.000 0.793 369 P CB -0.394 31.341 31.700 0.058 0.000 0.977 370 P HA 0.015 nan 4.420 nan 0.000 0.240 370 P C 1.662 179.039 177.300 0.129 0.000 1.190 370 P CA 0.661 63.803 63.100 0.070 0.000 0.781 370 P CB -0.469 31.245 31.700 0.024 0.000 0.931 371 G N 1.759 110.651 108.800 0.153 0.000 2.517 371 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.222 371 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.222 371 G C 1.683 176.691 174.900 0.180 0.000 1.109 371 G CA 1.335 46.569 45.100 0.223 0.000 0.746 371 G HN 0.501 nan 8.290 nan 0.000 0.576 372 S N -0.469 115.368 115.700 0.229 0.000 2.515 372 S HA -0.025 4.444 4.470 -0.001 0.000 0.231 372 S C 1.097 175.720 174.600 0.039 0.000 0.987 372 S CA 0.178 58.431 58.200 0.089 0.000 0.936 372 S CB -0.283 62.997 63.200 0.133 0.000 0.766 372 S HN 0.501 nan 8.310 nan 0.000 0.528 373 H N 2.721 121.790 119.070 -0.001 0.000 3.145 373 H HA 0.230 4.785 4.556 -0.001 0.000 0.263 373 H C 0.492 175.814 175.328 -0.010 0.000 1.057 373 H CA 0.793 56.841 56.048 0.000 0.000 1.477 373 H CB -0.541 29.226 29.762 0.008 0.000 1.529 373 H HN 0.409 nan 8.280 nan 0.000 0.508 374 Q N 2.451 121.997 119.800 -0.423 0.000 2.480 374 Q HA -0.256 4.084 4.340 -0.001 0.000 0.265 374 Q C 1.052 176.963 176.000 -0.149 0.000 1.072 374 Q CA 0.599 56.208 55.803 -0.324 0.000 1.018 374 Q CB -1.148 27.307 28.738 -0.473 0.000 1.433 374 Q HN 0.622 nan 8.270 nan 0.000 0.513 375 L N -0.458 120.698 121.223 -0.111 0.000 2.046 375 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 375 L C 1.877 178.716 176.870 -0.052 0.000 1.077 375 L CA 2.518 57.288 54.840 -0.116 0.000 0.747 375 L CB -0.566 41.358 42.059 -0.225 0.000 0.896 375 L HN 0.460 nan 8.230 nan 0.000 0.432 376 Y N 0.243 120.478 120.300 -0.109 0.000 2.145 376 Y HA -0.228 4.321 4.550 -0.001 0.000 0.286 376 Y C 2.404 178.269 175.900 -0.060 0.000 1.145 376 Y CA 2.038 60.097 58.100 -0.069 0.000 1.148 376 Y CB -0.652 37.780 38.460 -0.047 0.000 0.981 376 Y HN 0.236 nan 8.280 nan 0.000 0.507 377 A N 0.266 123.063 122.820 -0.037 0.000 1.933 377 A HA -0.199 4.120 4.320 -0.001 0.000 0.218 377 A C 2.172 179.663 177.584 -0.155 0.000 1.175 377 A CA 1.932 53.900 52.037 -0.115 0.000 0.628 377 A CB -0.576 18.408 19.000 -0.025 0.000 0.814 377 A HN 0.543 nan 8.150 nan 0.000 0.444 378 K N -1.068 119.256 120.400 -0.126 0.000 2.283 378 K HA 0.038 4.357 4.320 -0.001 0.000 0.202 378 K C 1.876 178.398 176.600 -0.129 0.000 1.048 378 K CA 1.261 57.482 56.287 -0.110 0.000 0.948 378 K CB -0.180 32.265 32.500 -0.092 0.000 0.742 378 K HN 0.541 nan 8.250 nan 0.000 0.458 379 M N 0.087 119.578 119.600 -0.182 0.000 2.248 379 M HA -0.044 4.436 4.480 -0.001 0.000 0.265 379 M C 1.709 177.887 176.300 -0.202 0.000 1.079 379 M CA 0.871 56.065 55.300 -0.177 0.000 1.150 379 M CB 0.022 32.515 32.600 -0.178 0.000 1.366 379 M HN 0.019 nan 8.290 nan 0.000 0.433 380 I N 0.580 120.947 120.570 -0.338 0.000 2.361 380 I HA -0.234 3.936 4.170 -0.001 0.000 0.251 380 I C 2.412 178.444 176.117 -0.142 0.000 1.133 380 I CA 1.511 62.636 61.300 -0.291 0.000 1.413 380 I CB -1.328 36.424 38.000 -0.414 0.000 1.073 380 I HN 0.358 nan 8.210 nan 0.000 0.424 381 Q N 1.478 121.209 119.800 -0.116 0.000 2.167 381 Q HA -0.159 4.181 4.340 -0.001 0.000 0.202 381 Q C 2.023 178.027 176.000 0.007 0.000 0.970 381 Q CA 1.510 57.284 55.803 -0.050 0.000 0.855 381 Q CB -0.024 28.687 28.738 -0.046 0.000 0.911 381 Q HN 0.185 nan 8.270 nan 0.000 0.438 382 K N 0.162 120.577 120.400 0.024 0.000 2.147 382 K HA -0.071 4.248 4.320 -0.001 0.000 0.205 382 K C 2.032 178.732 176.600 0.166 0.000 1.049 382 K CA 0.925 57.318 56.287 0.177 0.000 0.936 382 K CB -0.427 32.150 32.500 0.130 0.000 0.722 382 K HN 0.335 nan 8.250 nan 0.000 0.446 383 L N 0.371 121.618 121.223 0.041 0.000 2.083 383 L HA -0.175 4.164 4.340 -0.001 0.000 0.209 383 L C 2.491 179.351 176.870 -0.018 0.000 1.083 383 L CA 1.300 56.140 54.840 -0.000 0.000 0.752 383 L CB -0.567 41.473 42.059 -0.032 0.000 0.899 383 L HN 0.101 nan 8.230 nan 0.000 0.433 384 A N -0.389 122.424 122.820 -0.012 0.000 1.929 384 A HA -0.178 4.142 4.320 -0.001 0.000 0.216 384 A C 1.901 179.471 177.584 -0.024 0.000 1.176 384 A CA 1.533 53.558 52.037 -0.019 0.000 0.628 384 A CB -0.377 18.613 19.000 -0.015 0.000 0.816 384 A HN 0.333 nan 8.150 nan 0.000 0.444 385 D N 0.356 120.761 120.400 0.008 0.000 2.144 385 D HA -0.129 4.510 4.640 -0.001 0.000 0.199 385 D C 1.916 178.116 176.300 -0.167 0.000 0.984 385 D CA 0.942 54.937 54.000 -0.009 0.000 0.834 385 D CB -0.356 40.542 40.800 0.163 0.000 0.955 385 D HN 0.443 nan 8.370 nan 0.000 0.465 386 L N 0.618 121.711 121.223 -0.216 0.000 2.083 386 L HA -0.159 4.180 4.340 -0.001 0.000 0.209 386 L C 2.574 179.328 176.870 -0.194 0.000 1.083 386 L CA 0.951 55.599 54.840 -0.319 0.000 0.752 386 L CB -0.211 41.708 42.059 -0.234 0.000 0.899 386 L HN -0.037 nan 8.230 nan 0.000 0.433 387 R N -0.674 119.757 120.500 -0.115 0.000 2.081 387 R HA -0.129 4.211 4.340 -0.001 0.000 0.235 387 R C 2.475 178.728 176.300 -0.079 0.000 1.131 387 R CA 1.528 57.581 56.100 -0.078 0.000 0.960 387 R CB -1.068 29.203 30.300 -0.049 0.000 0.856 387 R HN 0.256 nan 8.270 nan 0.000 0.436 388 S N 0.877 116.528 115.700 -0.082 0.000 2.368 388 S HA -0.045 4.425 4.470 -0.001 0.000 0.225 388 S C 2.097 176.643 174.600 -0.089 0.000 1.030 388 S CA 0.879 59.037 58.200 -0.070 0.000 0.999 388 S CB -0.118 63.048 63.200 -0.057 0.000 0.844 388 S HN 0.198 nan 8.310 nan 0.000 0.459 389 L N 1.728 122.869 121.223 -0.137 0.000 2.046 389 L HA -0.100 4.240 4.340 -0.001 0.000 0.208 389 L C 2.669 179.469 176.870 -0.117 0.000 1.077 389 L CA 1.326 56.075 54.840 -0.151 0.000 0.747 389 L CB -0.737 41.170 42.059 -0.253 0.000 0.896 389 L HN 0.355 nan 8.230 nan 0.000 0.432 390 N N 0.623 119.250 118.700 -0.122 0.000 2.043 390 N HA -0.272 4.468 4.740 -0.001 0.000 0.193 390 N C 1.816 177.317 175.510 -0.016 0.000 1.037 390 N CA 1.958 54.963 53.050 -0.075 0.000 0.851 390 N CB -0.048 38.392 38.487 -0.079 0.000 1.027 390 N HN 0.409 nan 8.380 nan 0.000 0.422 391 E N 0.085 120.263 120.200 -0.036 0.000 2.070 391 E HA -0.257 4.093 4.350 -0.001 0.000 0.197 391 E C 1.699 178.273 176.600 -0.044 0.000 1.004 391 E CA 1.581 57.963 56.400 -0.030 0.000 0.805 391 E CB -0.206 29.474 29.700 -0.033 0.000 0.744 391 E HN 0.319 nan 8.360 nan 0.000 0.451 392 E N 0.191 120.355 120.200 -0.061 0.000 2.077 392 E HA -0.240 4.109 4.350 -0.001 0.000 0.193 392 E C 1.958 178.476 176.600 -0.136 0.000 0.989 392 E CA 1.735 58.081 56.400 -0.090 0.000 0.800 392 E CB -0.435 29.208 29.700 -0.095 0.000 0.746 392 E HN 0.493 nan 8.360 nan 0.000 0.452 393 H N -0.384 118.552 119.070 -0.224 0.000 2.321 393 H HA -0.021 4.535 4.556 -0.001 0.000 0.300 393 H C 1.819 177.052 175.328 -0.158 0.000 1.087 393 H CA 1.848 57.720 56.048 -0.293 0.000 1.319 393 H CB -0.011 29.591 29.762 -0.267 0.000 1.379 393 H HN 0.165 nan 8.280 nan 0.000 0.501 394 S N 0.630 116.255 115.700 -0.126 0.000 2.419 394 S HA -0.088 4.381 4.470 -0.001 0.000 0.233 394 S C 2.048 176.617 174.600 -0.052 0.000 1.016 394 S CA 1.054 59.203 58.200 -0.084 0.000 0.974 394 S CB 0.005 63.216 63.200 0.018 0.000 0.786 394 S HN 0.467 nan 8.310 nan 0.000 0.492 395 K N 0.997 121.349 120.400 -0.081 0.000 2.062 395 K HA 0.022 4.341 4.320 -0.001 0.000 0.205 395 K C 2.182 178.735 176.600 -0.079 0.000 1.051 395 K CA 0.905 57.153 56.287 -0.065 0.000 0.941 395 K CB -0.108 32.351 32.500 -0.068 0.000 0.719 395 K HN 0.393 nan 8.250 nan 0.000 0.440 396 Q N -0.640 119.083 119.800 -0.128 0.000 2.432 396 Q HA -0.095 4.244 4.340 -0.001 0.000 0.205 396 Q C 1.520 177.539 176.000 0.032 0.000 0.945 396 Q CA 0.555 56.318 55.803 -0.066 0.000 0.924 396 Q CB 0.080 28.731 28.738 -0.146 0.000 1.016 396 Q HN 0.329 nan 8.270 nan 0.000 0.503 397 Y N 1.597 121.794 120.300 -0.172 0.000 2.184 397 Y HA -0.116 4.434 4.550 -0.000 0.000 0.290 397 Y C 1.950 177.813 175.900 -0.062 0.000 1.129 397 Y CA 1.405 59.401 58.100 -0.173 0.000 1.144 397 Y CB 0.081 38.316 38.460 -0.373 0.000 0.995 397 Y HN -0.141 nan 8.280 nan 0.000 0.513 398 R N -0.309 120.109 120.500 -0.137 0.000 2.211 398 R HA -0.149 4.191 4.340 -0.001 0.000 0.240 398 R C 2.252 178.482 176.300 -0.117 0.000 1.144 398 R CA 1.364 57.389 56.100 -0.126 0.000 0.992 398 R CB -0.273 30.023 30.300 -0.007 0.000 0.869 398 R HN 0.308 nan 8.270 nan 0.000 0.462 399 S N 0.781 116.412 115.700 -0.115 0.000 2.356 399 S HA -0.012 4.458 4.470 -0.001 0.000 0.219 399 S C 1.876 176.438 174.600 -0.063 0.000 1.036 399 S CA 0.551 58.710 58.200 -0.069 0.000 0.965 399 S CB -0.086 63.083 63.200 -0.051 0.000 0.864 399 S HN 0.121 nan 8.310 nan 0.000 0.471 400 L N 2.113 123.264 121.223 -0.119 0.000 2.079 400 L HA -0.131 4.208 4.340 -0.001 0.000 0.210 400 L C 2.518 179.294 176.870 -0.157 0.000 1.081 400 L CA 1.549 56.313 54.840 -0.126 0.000 0.752 400 L CB -0.514 41.452 42.059 -0.156 0.000 0.896 400 L HN 0.421 nan 8.230 nan 0.000 0.433 401 S N -1.960 113.561 115.700 -0.298 0.000 2.562 401 S HA -0.085 4.384 4.470 -0.001 0.000 0.221 401 S C 1.720 176.250 174.600 -0.116 0.000 0.975 401 S CA -0.020 58.004 58.200 -0.292 0.000 0.918 401 S CB -0.591 62.242 63.200 -0.612 0.000 0.772 401 S HN 0.370 nan 8.310 nan 0.000 0.531 402 F N 2.064 121.914 119.950 -0.166 0.000 2.456 402 F HA 0.291 4.818 4.527 -0.000 0.000 0.298 402 F C 1.040 176.794 175.800 -0.076 0.000 1.104 402 F CA 0.405 58.345 58.000 -0.101 0.000 1.435 402 F CB 0.081 39.031 39.000 -0.084 0.000 1.078 402 F HN 0.131 nan 8.300 nan 0.000 0.546 403 Q N 1.749 121.576 119.800 0.045 0.000 2.406 403 Q HA 0.144 4.483 4.340 -0.001 0.000 0.242 403 Q C -1.701 174.255 176.000 -0.073 0.000 1.036 403 Q CA -1.975 53.820 55.803 -0.015 0.000 0.904 403 Q CB 0.916 29.670 28.738 0.026 0.000 1.244 403 Q HN 0.143 nan 8.270 nan 0.000 0.478 404 P HA -0.251 nan 4.420 nan 0.000 0.217 404 P C 1.079 178.346 177.300 -0.056 0.000 1.151 404 P CA 1.253 64.296 63.100 -0.094 0.000 0.849 404 P CB 0.291 31.929 31.700 -0.104 0.000 0.787 405 E N -0.652 119.523 120.200 -0.043 0.000 2.265 405 E HA -0.215 4.134 4.350 -0.001 0.000 0.196 405 E C 1.281 177.868 176.600 -0.022 0.000 0.996 405 E CA 1.187 57.572 56.400 -0.026 0.000 0.832 405 E CB -0.501 29.189 29.700 -0.017 0.000 0.756 405 E HN 0.267 nan 8.360 nan 0.000 0.491 406 N N 0.592 119.274 118.700 -0.030 0.000 2.333 406 N HA -0.097 4.643 4.740 -0.001 0.000 0.183 406 N C 1.903 177.394 175.510 -0.031 0.000 1.030 406 N CA 1.177 54.209 53.050 -0.031 0.000 0.867 406 N CB -0.388 38.074 38.487 -0.041 0.000 1.027 406 N HN 0.143 nan 8.380 nan 0.000 0.435 407 S N 1.223 116.895 115.700 -0.046 0.000 2.423 407 S HA -0.142 4.328 4.470 -0.001 0.000 0.238 407 S C 1.722 176.317 174.600 -0.008 0.000 1.028 407 S CA 0.956 59.138 58.200 -0.031 0.000 1.000 407 S CB -0.204 62.965 63.200 -0.053 0.000 0.797 407 S HN 0.310 nan 8.310 nan 0.000 0.487 408 M N -0.421 119.169 119.600 -0.016 0.000 2.595 408 M HA 0.133 4.613 4.480 -0.001 0.000 0.248 408 M C 0.852 177.151 176.300 -0.002 0.000 1.119 408 M CA 0.804 56.099 55.300 -0.010 0.000 1.079 408 M CB 0.007 32.598 32.600 -0.015 0.000 1.472 408 M HN 0.111 nan 8.290 nan 0.000 0.501 409 K N 0.424 120.824 120.400 -0.001 0.000 2.374 409 K HA 0.287 4.606 4.320 -0.001 0.000 0.196 409 K C 0.609 177.211 176.600 0.004 0.000 1.023 409 K CA 0.137 56.425 56.287 0.002 0.000 1.103 409 K CB 0.450 32.950 32.500 0.000 0.000 0.848 409 K HN 0.376 nan 8.250 nan 0.000 0.528 410 L N 0.764 121.996 121.223 0.014 0.000 2.642 410 L HA 0.207 4.547 4.340 -0.001 0.000 0.229 410 L C 1.069 177.941 176.870 0.003 0.000 1.179 410 L CA -0.570 54.284 54.840 0.023 0.000 0.834 410 L CB 0.184 42.289 42.059 0.077 0.000 1.515 410 L HN -0.013 nan 8.230 nan 0.000 0.512 411 T N -4.243 110.307 114.554 -0.007 0.000 2.952 411 T HA 0.372 4.721 4.350 -0.001 0.000 0.286 411 T C -2.188 172.500 174.700 -0.021 0.000 1.024 411 T CA -1.874 60.211 62.100 -0.025 0.000 1.029 411 T CB 1.827 70.662 68.868 -0.055 0.000 1.094 411 T HN 0.234 nan 8.240 nan 0.000 0.515 412 P HA -0.006 nan 4.420 nan 0.000 0.217 412 P C 1.672 178.940 177.300 -0.054 0.000 1.150 412 P CA 0.209 63.293 63.100 -0.026 0.000 0.832 412 P CB -0.022 31.664 31.700 -0.023 0.000 0.787 413 L N -0.465 120.710 121.223 -0.080 0.000 2.046 413 L HA -0.118 4.221 4.340 -0.001 0.000 0.208 413 L C 2.125 178.869 176.870 -0.210 0.000 1.077 413 L CA 1.846 56.608 54.840 -0.130 0.000 0.747 413 L CB -1.212 40.767 42.059 -0.134 0.000 0.896 413 L HN -0.204 nan 8.230 nan 0.000 0.432 414 V N -0.197 119.598 119.914 -0.198 0.000 2.343 414 V HA -0.314 3.805 4.120 -0.001 0.000 0.247 414 V C 2.624 178.621 176.094 -0.162 0.000 1.051 414 V CA 2.024 64.160 62.300 -0.273 0.000 1.036 414 V CB -0.580 31.216 31.823 -0.046 0.000 0.654 414 V HN 0.456 nan 8.190 nan 0.000 0.451 415 L N -0.297 120.917 121.223 -0.016 0.000 2.012 415 L HA -0.234 4.106 4.340 -0.001 0.000 0.210 415 L C 2.615 179.490 176.870 0.008 0.000 1.073 415 L CA 2.184 57.068 54.840 0.073 0.000 0.748 415 L CB -0.565 41.531 42.059 0.061 0.000 0.891 415 L HN 0.444 nan 8.230 nan 0.000 0.431 416 E N -0.143 120.019 120.200 -0.063 0.000 2.072 416 E HA -0.163 4.187 4.350 -0.001 0.000 0.190 416 E C 2.240 178.771 176.600 -0.115 0.000 0.982 416 E CA 1.069 57.429 56.400 -0.067 0.000 0.803 416 E CB 0.246 29.903 29.700 -0.072 0.000 0.755 416 E HN 0.234 nan 8.360 nan 0.000 0.453 417 V N 0.365 120.129 119.914 -0.250 0.000 2.323 417 V HA -0.161 3.959 4.120 -0.001 0.000 0.244 417 V C 1.491 177.423 176.094 -0.271 0.000 1.041 417 V CA 1.351 63.450 62.300 -0.336 0.000 1.025 417 V CB -0.366 31.109 31.823 -0.579 0.000 0.656 417 V HN 0.277 nan 8.190 nan 0.000 0.451 418 F N 0.911 120.738 119.950 -0.204 0.000 2.740 418 F HA 0.458 4.988 4.527 0.004 0.000 0.294 418 F C 1.311 176.987 175.800 -0.206 0.000 1.225 418 F CA 0.257 58.032 58.000 -0.374 0.000 1.426 418 F CB -0.603 37.811 39.000 -0.976 0.000 1.021 418 F HN 0.295 nan 8.300 nan 0.000 0.508 419 G N 1.772 110.618 108.800 0.076 0.000 3.000 419 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.686 419 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.686 419 G C -1.178 173.834 174.900 0.187 0.000 1.114 419 G CA -0.681 44.491 45.100 0.121 0.000 0.902 419 G HN 0.401 nan 8.290 nan 0.000 0.564 420 N N 0.000 118.773 118.700 0.122 0.000 1.763 420 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 420 N CA 0.000 53.119 53.050 0.115 0.000 0.885 420 N CB 0.000 38.533 38.487 0.076 0.000 1.341 420 N HN 0.000 nan 8.380 nan 0.000 0.667