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 1rkh_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 LVLEVFGNEI 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 0.000 176.610 176.600 0.016 0.000 0.988 123 K CA 0.000 56.290 56.287 0.004 0.000 0.838 123 K CB 0.000 32.504 32.500 0.007 0.000 1.064 124 L N 2.903 124.144 121.223 0.030 0.000 2.360 124 L HA 0.377 4.717 4.340 0.000 0.000 0.276 124 L C 1.557 178.455 176.870 0.047 0.000 1.121 124 L CA -0.251 54.620 54.840 0.052 0.000 0.845 124 L CB 1.392 43.504 42.059 0.087 0.000 1.143 124 L HN 0.943 nan 8.230 nan 0.000 0.452 125 S N 2.006 117.732 115.700 0.044 0.000 2.598 125 S HA 0.045 4.515 4.470 0.000 0.000 0.256 125 S C 0.959 175.588 174.600 0.049 0.000 1.350 125 S CA -0.424 57.798 58.200 0.037 0.000 0.984 125 S CB 0.856 64.074 63.200 0.030 0.000 0.930 125 S HN 0.644 nan 8.310 nan 0.000 0.577 126 E N 0.472 120.695 120.200 0.038 0.000 2.107 126 E HA -0.098 4.252 4.350 0.000 0.000 0.191 126 E C 2.002 178.643 176.600 0.067 0.000 0.982 126 E CA 1.229 57.656 56.400 0.046 0.000 0.809 126 E CB -0.450 29.262 29.700 0.021 0.000 0.756 126 E HN 0.909 nan 8.360 nan 0.000 0.459 127 E N 0.776 121.005 120.200 0.048 0.000 2.058 127 E HA -0.232 4.118 4.350 0.000 0.000 0.194 127 E C 1.993 178.672 176.600 0.131 0.000 0.997 127 E CA 1.359 57.803 56.400 0.074 0.000 0.801 127 E CB 0.045 29.767 29.700 0.038 0.000 0.746 127 E HN 0.217 nan 8.360 nan 0.000 0.450 128 Q N -0.067 119.789 119.800 0.094 0.000 2.124 128 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 128 Q C 2.338 178.401 176.000 0.105 0.000 0.977 128 Q CA 1.727 57.585 55.803 0.092 0.000 0.850 128 Q CB -0.025 28.762 28.738 0.082 0.000 0.901 128 Q HN 0.423 nan 8.270 nan 0.000 0.429 129 Q N -0.779 119.090 119.800 0.115 0.000 2.119 129 Q HA -0.215 4.125 4.340 0.000 0.000 0.201 129 Q C 1.885 177.953 176.000 0.114 0.000 0.972 129 Q CA 1.391 57.263 55.803 0.114 0.000 0.847 129 Q CB -0.118 28.684 28.738 0.106 0.000 0.903 129 Q HN 0.470 nan 8.270 nan 0.000 0.433 130 H N 0.799 119.888 119.070 0.031 0.000 2.290 130 H HA -0.113 4.443 4.556 0.000 0.000 0.298 130 H C 1.795 177.131 175.328 0.012 0.000 1.087 130 H CA 1.927 57.988 56.048 0.021 0.000 1.291 130 H CB -0.197 29.575 29.762 0.016 0.000 1.369 130 H HN 0.140 nan 8.280 nan 0.000 0.492 131 I N -0.014 120.549 120.570 -0.011 0.000 2.208 131 I HA -0.289 3.881 4.170 0.000 0.000 0.245 131 I C 2.321 178.382 176.117 -0.092 0.000 1.097 131 I CA 1.491 62.745 61.300 -0.077 0.000 1.363 131 I CB -0.274 37.738 38.000 0.019 0.000 1.051 131 I HN 0.345 nan 8.210 nan 0.000 0.413 132 I N 0.567 121.113 120.570 -0.040 0.000 2.142 132 I HA -0.296 3.874 4.170 0.000 0.000 0.240 132 I C 2.832 178.915 176.117 -0.056 0.000 1.078 132 I CA 1.402 62.674 61.300 -0.048 0.000 1.343 132 I CB -0.560 37.426 38.000 -0.022 0.000 1.046 132 I HN 0.187 nan 8.210 nan 0.000 0.405 133 A N 1.056 123.849 122.820 -0.045 0.000 1.908 133 A HA -0.212 4.109 4.320 0.000 0.000 0.218 133 A C 2.294 179.825 177.584 -0.088 0.000 1.181 133 A CA 1.699 53.712 52.037 -0.040 0.000 0.627 133 A CB -0.923 18.069 19.000 -0.014 0.000 0.818 133 A HN 0.403 nan 8.150 nan 0.000 0.445 134 I N -0.589 119.871 120.570 -0.182 0.000 2.226 134 I HA -0.259 3.911 4.170 0.000 0.000 0.245 134 I C 2.378 178.413 176.117 -0.136 0.000 1.100 134 I CA 1.164 62.349 61.300 -0.193 0.000 1.374 134 I CB -0.237 37.581 38.000 -0.302 0.000 1.057 134 I HN 0.300 nan 8.210 nan 0.000 0.413 135 L N -0.209 120.943 121.223 -0.118 0.000 2.072 135 L HA -0.168 4.172 4.340 0.000 0.000 0.205 135 L C 2.483 179.374 176.870 0.036 0.000 1.079 135 L CA 0.986 55.791 54.840 -0.058 0.000 0.752 135 L CB -0.422 41.621 42.059 -0.027 0.000 0.906 135 L HN 0.239 nan 8.230 nan 0.000 0.436 136 L N -0.119 121.073 121.223 -0.053 0.000 1.989 136 L HA -0.291 4.049 4.340 0.000 0.000 0.211 136 L C 2.267 178.941 176.870 -0.326 0.000 1.071 136 L CA 1.829 56.555 54.840 -0.190 0.000 0.749 136 L CB -0.573 41.430 42.059 -0.093 0.000 0.890 136 L HN 0.326 nan 8.230 nan 0.000 0.431 137 D N -0.248 120.107 120.400 -0.075 0.000 2.097 137 D HA -0.179 4.461 4.640 0.000 0.000 0.195 137 D C 2.142 178.469 176.300 0.045 0.000 0.989 137 D CA 1.345 55.368 54.000 0.038 0.000 0.827 137 D CB 0.098 40.926 40.800 0.048 0.000 0.966 137 D HN 0.262 nan 8.370 nan 0.000 0.456 138 A N -0.618 122.222 122.820 0.034 0.000 1.908 138 A HA -0.241 4.080 4.320 0.000 0.000 0.218 138 A C 2.144 179.913 177.584 0.308 0.000 1.181 138 A CA 2.147 54.239 52.037 0.092 0.000 0.627 138 A CB -1.143 17.802 19.000 -0.091 0.000 0.818 138 A HN 0.522 nan 8.150 nan 0.000 0.445 139 H N -0.879 118.331 119.070 0.234 0.000 2.326 139 H HA -0.111 4.446 4.556 0.000 0.000 0.301 139 H C 1.866 177.275 175.328 0.134 0.000 1.081 139 H CA 2.165 58.306 56.048 0.154 0.000 1.334 139 H CB -0.475 29.278 29.762 -0.015 0.000 1.385 139 H HN 0.748 nan 8.280 nan 0.000 0.504 140 H N -0.230 118.889 119.070 0.082 0.000 2.387 140 H HA -0.080 4.476 4.556 0.000 0.000 0.299 140 H C 1.883 177.208 175.328 -0.004 0.000 1.099 140 H CA 1.310 57.356 56.048 -0.002 0.000 1.315 140 H CB 0.188 29.976 29.762 0.043 0.000 1.380 140 H HN 0.301 nan 8.280 nan 0.000 0.513 141 K N -0.048 120.435 120.400 0.138 0.000 2.366 141 K HA -0.025 4.295 4.320 0.000 0.000 0.198 141 K C 1.546 178.181 176.600 0.059 0.000 1.044 141 K CA 1.422 57.760 56.287 0.085 0.000 0.973 141 K CB 0.475 33.018 32.500 0.071 0.000 0.767 141 K HN 0.398 nan 8.250 nan 0.000 0.475 142 T N -3.426 111.169 114.554 0.068 0.000 3.040 142 T HA 0.079 4.429 4.350 0.000 0.000 0.266 142 T C -0.309 174.418 174.700 0.045 0.000 1.005 142 T CA -0.376 61.757 62.100 0.055 0.000 0.906 142 T CB 0.017 68.958 68.868 0.122 0.000 1.082 142 T HN 0.000 nan 8.240 nan 0.000 0.531 143 Y N 2.534 122.733 120.300 -0.167 0.000 2.363 143 Y HA 0.521 5.072 4.550 0.001 0.000 0.325 143 Y C -1.222 174.588 175.900 -0.151 0.000 0.984 143 Y CA -2.009 55.982 58.100 -0.182 0.000 1.248 143 Y CB 1.164 39.333 38.460 -0.486 0.000 1.116 143 Y HN 0.050 nan 8.280 nan 0.000 0.470 144 D N 8.120 128.408 120.400 -0.187 0.000 2.380 144 D HA 0.276 4.917 4.640 0.000 0.000 0.230 144 D C -2.074 173.935 176.300 -0.484 0.000 1.154 144 D CA -2.516 51.362 54.000 -0.203 0.000 0.859 144 D CB 1.618 42.337 40.800 -0.135 0.000 1.045 144 D HN 0.287 nan 8.370 nan 0.000 0.495 145 P HA -0.024 nan 4.420 nan 0.000 0.237 145 P C 1.017 177.891 177.300 -0.710 0.000 1.178 145 P CA 0.670 63.479 63.100 -0.484 0.000 0.766 145 P CB 0.028 31.680 31.700 -0.079 0.000 0.876 146 T N -5.620 108.634 114.554 -0.500 0.000 3.081 146 T HA -0.058 4.292 4.350 0.000 0.000 0.255 146 T C 0.671 175.191 174.700 -0.300 0.000 1.113 146 T CA -0.116 61.804 62.100 -0.300 0.000 1.082 146 T CB -1.197 67.583 68.868 -0.147 0.000 0.939 146 T HN 0.058 nan 8.240 nan 0.000 0.506 147 Y N -0.144 119.980 120.300 -0.294 0.000 4.079 147 Y HA -0.294 4.256 4.550 0.000 0.000 0.223 147 Y C 1.773 177.392 175.900 -0.467 0.000 1.155 147 Y CA -0.083 57.644 58.100 -0.622 0.000 1.805 147 Y CB -2.308 35.486 38.460 -1.110 0.000 1.571 147 Y HN 0.439 nan 8.280 nan 0.000 0.654 148 A N -0.221 122.501 122.820 -0.162 0.000 2.019 148 A HA -0.196 4.125 4.320 0.000 0.000 0.219 148 A C 1.916 179.437 177.584 -0.105 0.000 1.164 148 A CA 1.876 53.858 52.037 -0.091 0.000 0.644 148 A CB -0.233 18.732 19.000 -0.058 0.000 0.805 148 A HN 0.517 nan 8.150 nan 0.000 0.449 149 D N -0.949 119.373 120.400 -0.131 0.000 2.348 149 D HA -0.041 4.599 4.640 0.000 0.000 0.216 149 D C 1.033 176.966 176.300 -0.611 0.000 0.970 149 D CA 0.454 54.318 54.000 -0.227 0.000 0.889 149 D CB -0.303 40.419 40.800 -0.129 0.000 0.912 149 D HN 0.419 nan 8.370 nan 0.000 0.524 150 F N 1.481 120.841 119.950 -0.983 0.000 2.307 150 F HA -0.132 4.395 4.527 0.000 0.000 0.301 150 F C 2.776 177.993 175.800 -0.971 0.000 1.076 150 F CA 0.613 57.704 58.000 -1.515 0.000 1.383 150 F CB -1.102 37.103 39.000 -1.324 0.000 1.055 150 F HN 0.030 nan 8.300 nan 0.000 0.526 151 R N 0.322 120.656 120.500 -0.277 0.000 2.152 151 R HA -0.138 4.202 4.340 0.000 0.000 0.232 151 R C 1.587 177.849 176.300 -0.064 0.000 1.117 151 R CA 1.944 58.025 56.100 -0.032 0.000 0.981 151 R CB -1.506 28.806 30.300 0.021 0.000 0.870 151 R HN 0.258 nan 8.270 nan 0.000 0.451 152 D N -0.859 119.424 120.400 -0.195 0.000 2.347 152 D HA 0.098 4.739 4.640 0.000 0.000 0.213 152 D C 0.026 176.402 176.300 0.126 0.000 0.985 152 D CA 0.073 54.054 54.000 -0.031 0.000 0.879 152 D CB -0.146 40.654 40.800 -0.000 0.000 0.919 152 D HN 0.581 nan 8.370 nan 0.000 0.526 153 F N 1.086 121.010 119.950 -0.042 0.000 2.410 153 F HA 0.257 4.784 4.527 0.000 0.000 0.334 153 F C 1.420 177.260 175.800 0.067 0.000 1.134 153 F CA -1.196 56.761 58.000 -0.072 0.000 1.227 153 F CB 0.737 39.574 39.000 -0.272 0.000 1.194 153 F HN -0.536 nan 8.300 nan 0.000 0.571 154 R N 2.594 123.247 120.500 0.254 0.000 2.537 154 R HA 0.023 4.363 4.340 0.000 0.000 0.281 154 R C -2.298 174.207 176.300 0.341 0.000 0.988 154 R CA -1.158 55.069 56.100 0.212 0.000 1.077 154 R CB -0.288 30.086 30.300 0.122 0.000 0.932 154 R HN 0.220 nan 8.270 nan 0.000 0.409 155 P HA 0.050 nan 4.420 nan 0.000 0.269 155 P C -2.503 174.870 177.300 0.122 0.000 1.215 155 P CA -1.362 61.857 63.100 0.199 0.000 0.780 155 P CB 0.082 31.848 31.700 0.109 0.000 0.898 156 P HA 0.115 nan 4.420 nan 0.000 0.276 156 P C -0.713 176.585 177.300 -0.002 0.000 1.230 156 P CA 0.092 63.137 63.100 -0.091 0.000 0.776 156 P CB 0.499 32.039 31.700 -0.266 0.000 0.888 157 V N 5.511 125.449 119.914 0.040 0.000 2.487 157 V HA 0.435 4.555 4.120 0.000 0.000 0.298 157 V C 0.381 176.500 176.094 0.042 0.000 1.028 157 V CA -0.567 61.753 62.300 0.033 0.000 0.860 157 V CB 1.495 33.340 31.823 0.036 0.000 0.991 157 V HN 0.458 nan 8.190 nan 0.000 0.427 158 R N 5.300 125.818 120.500 0.030 0.000 2.439 158 R HA 0.652 4.992 4.340 0.000 0.000 0.310 158 R C 0.025 176.340 176.300 0.024 0.000 0.955 158 R CA -0.599 55.523 56.100 0.036 0.000 0.853 158 R CB 1.899 32.219 30.300 0.034 0.000 1.171 158 R HN 0.773 nan 8.270 nan 0.000 0.449 219 P HA 0.337 nan 4.420 nan 0.000 0.220 219 P C -0.199 177.106 177.300 0.008 0.000 1.148 219 P CA 0.633 63.738 63.100 0.009 0.000 0.803 219 P CB -0.079 31.629 31.700 0.014 0.000 0.782 220 L N -0.424 120.806 121.223 0.012 0.000 3.472 220 L HA -0.181 4.159 4.340 0.000 0.000 0.485 220 L C 1.117 178.003 176.870 0.027 0.000 1.312 220 L CA 0.212 55.060 54.840 0.014 0.000 0.869 220 L CB -2.478 39.577 42.059 -0.006 0.000 1.687 220 L HN 0.183 nan 8.230 nan 0.000 0.853 221 S N -1.741 113.981 115.700 0.037 0.000 2.481 221 S HA -0.001 4.469 4.470 0.000 0.000 0.231 221 S C 1.473 176.113 174.600 0.068 0.000 0.996 221 S CA 0.559 58.786 58.200 0.046 0.000 0.942 221 S CB 0.112 63.337 63.200 0.043 0.000 0.768 221 S HN 0.515 nan 8.310 nan 0.000 0.520 222 M N 0.594 120.241 119.600 0.079 0.000 2.441 222 M HA 0.408 4.888 4.480 0.000 0.000 0.244 222 M C 1.456 177.811 176.300 0.091 0.000 1.122 222 M CA -0.136 55.232 55.300 0.113 0.000 1.041 222 M CB -0.665 32.014 32.600 0.132 0.000 1.438 222 M HN 0.365 nan 8.290 nan 0.000 0.484 223 L N 1.703 122.960 121.223 0.056 0.000 2.046 223 L HA -0.056 4.285 4.340 0.000 0.000 0.208 223 L C -0.881 175.998 176.870 0.015 0.000 1.077 223 L CA 2.371 57.230 54.840 0.031 0.000 0.747 223 L CB -1.678 40.388 42.059 0.012 0.000 0.896 223 L HN 0.091 nan 8.230 nan 0.000 0.432 224 P HA -0.168 nan 4.420 nan 0.000 0.215 224 P C 1.273 178.577 177.300 0.005 0.000 1.157 224 P CA 1.611 64.722 63.100 0.017 0.000 0.863 224 P CB -0.103 31.625 31.700 0.046 0.000 0.787 225 H N -0.369 118.689 119.070 -0.020 0.000 2.321 225 H HA -0.049 4.507 4.556 0.000 0.000 0.300 225 H C 1.810 177.022 175.328 -0.193 0.000 1.087 225 H CA 1.574 57.603 56.048 -0.032 0.000 1.319 225 H CB -0.925 28.892 29.762 0.091 0.000 1.379 225 H HN -0.058 nan 8.280 nan 0.000 0.501 226 L N -0.465 120.645 121.223 -0.188 0.000 2.156 226 L HA -0.045 4.296 4.340 0.000 0.000 0.208 226 L C 2.829 179.503 176.870 -0.328 0.000 1.095 226 L CA 0.722 55.360 54.840 -0.336 0.000 0.770 226 L CB -0.647 41.302 42.059 -0.183 0.000 0.914 226 L HN 0.413 nan 8.230 nan 0.000 0.439 227 A N 0.275 122.974 122.820 -0.202 0.000 1.892 227 A HA -0.268 4.052 4.320 0.000 0.000 0.218 227 A C 1.931 179.320 177.584 -0.325 0.000 1.188 227 A CA 2.234 54.169 52.037 -0.170 0.000 0.631 227 A CB -0.557 18.394 19.000 -0.081 0.000 0.822 227 A HN 0.339 nan 8.150 nan 0.000 0.447 228 D N -0.658 119.461 120.400 -0.469 0.000 2.117 228 D HA -0.111 4.529 4.640 0.000 0.000 0.198 228 D C 1.859 177.411 176.300 -1.247 0.000 0.982 228 D CA 1.246 54.807 54.000 -0.732 0.000 0.828 228 D CB -0.415 39.950 40.800 -0.726 0.000 0.967 228 D HN 0.341 nan 8.370 nan 0.000 0.464 229 L N 0.633 121.014 121.223 -1.402 0.000 2.012 229 L HA -0.151 4.189 4.340 0.000 0.000 0.210 229 L C 2.162 178.675 176.870 -0.595 0.000 1.073 229 L CA 1.493 55.566 54.840 -1.279 0.000 0.748 229 L CB -0.648 40.779 42.059 -1.054 0.000 0.891 229 L HN -0.106 nan 8.230 nan 0.000 0.431 230 V N -1.129 118.526 119.914 -0.431 0.000 2.427 230 V HA -0.242 3.878 4.120 0.000 0.000 0.248 230 V C 2.742 178.699 176.094 -0.228 0.000 1.051 230 V CA 1.730 63.889 62.300 -0.235 0.000 1.048 230 V CB -0.643 31.107 31.823 -0.122 0.000 0.666 230 V HN 0.603 nan 8.190 nan 0.000 0.456 231 S N -1.181 114.346 115.700 -0.287 0.000 2.348 231 S HA -0.264 4.206 4.470 0.000 0.000 0.221 231 S C 1.985 176.487 174.600 -0.163 0.000 1.033 231 S CA 2.010 60.059 58.200 -0.252 0.000 1.010 231 S CB -0.467 62.587 63.200 -0.244 0.000 0.891 231 S HN 0.674 nan 8.310 nan 0.000 0.442 232 Y N 2.017 122.137 120.300 -0.299 0.000 2.114 232 Y HA -0.199 4.351 4.550 0.000 0.000 0.282 232 Y C 2.558 178.405 175.900 -0.088 0.000 1.165 232 Y CA 2.207 60.219 58.100 -0.148 0.000 1.148 232 Y CB -0.706 37.689 38.460 -0.109 0.000 0.972 232 Y HN 0.271 nan 8.280 nan 0.000 0.504 233 S N 0.443 116.181 115.700 0.064 0.000 2.399 233 S HA -0.168 4.302 4.470 0.000 0.000 0.231 233 S C 1.946 176.508 174.600 -0.063 0.000 1.022 233 S CA 1.504 59.722 58.200 0.030 0.000 0.983 233 S CB -0.466 62.765 63.200 0.053 0.000 0.803 233 S HN 0.500 nan 8.310 nan 0.000 0.480 234 I N 1.649 122.152 120.570 -0.111 0.000 2.179 234 I HA -0.257 3.914 4.170 0.000 0.000 0.242 234 I C 2.682 178.729 176.117 -0.117 0.000 1.088 234 I CA 1.251 62.479 61.300 -0.120 0.000 1.357 234 I CB -0.434 37.443 38.000 -0.205 0.000 1.051 234 I HN 0.325 nan 8.210 nan 0.000 0.409 235 Q N 0.536 120.240 119.800 -0.161 0.000 2.096 235 Q HA -0.217 4.123 4.340 0.000 0.000 0.204 235 Q C 2.215 178.124 176.000 -0.152 0.000 0.982 235 Q CA 1.242 56.949 55.803 -0.161 0.000 0.850 235 Q CB -0.065 28.549 28.738 -0.207 0.000 0.901 235 Q HN 0.346 nan 8.270 nan 0.000 0.422 236 K N 0.161 120.443 120.400 -0.198 0.000 2.062 236 K HA -0.056 4.264 4.320 0.000 0.000 0.205 236 K C 2.135 178.734 176.600 -0.001 0.000 1.051 236 K CA 0.679 56.892 56.287 -0.124 0.000 0.941 236 K CB -0.654 31.756 32.500 -0.151 0.000 0.719 236 K HN 0.069 nan 8.250 nan 0.000 0.440 237 V N 1.967 121.880 119.914 -0.001 0.000 2.332 237 V HA -0.242 3.878 4.120 0.000 0.000 0.248 237 V C 2.334 178.458 176.094 0.051 0.000 1.055 237 V CA 1.570 63.896 62.300 0.044 0.000 1.038 237 V CB -0.436 31.397 31.823 0.018 0.000 0.651 237 V HN 0.180 nan 8.190 nan 0.000 0.450 238 I N 0.570 121.133 120.570 -0.012 0.000 2.179 238 I HA -0.175 3.995 4.170 0.000 0.000 0.242 238 I C 2.649 178.731 176.117 -0.059 0.000 1.088 238 I CA 1.749 63.023 61.300 -0.043 0.000 1.357 238 I CB -1.045 36.932 38.000 -0.040 0.000 1.051 238 I HN 0.402 nan 8.210 nan 0.000 0.409 239 G N 0.690 109.474 108.800 -0.026 0.000 2.469 239 G HA2 -0.333 3.627 3.960 0.000 0.000 0.219 239 G HA3 -0.333 3.627 3.960 0.000 0.000 0.219 239 G C 1.633 176.534 174.900 0.001 0.000 1.150 239 G CA 0.823 45.913 45.100 -0.018 0.000 0.763 239 G HN 0.381 nan 8.290 nan 0.000 0.561 240 F N 2.271 122.163 119.950 -0.097 0.000 2.113 240 F HA 0.180 4.707 4.527 0.000 0.000 0.297 240 F C 2.777 178.460 175.800 -0.195 0.000 1.103 240 F CA 1.322 59.266 58.000 -0.094 0.000 1.248 240 F CB -0.284 38.699 39.000 -0.028 0.000 0.999 240 F HN 0.219 nan 8.300 nan 0.000 0.475 241 A N 0.651 123.334 122.820 -0.229 0.000 1.940 241 A HA -0.220 4.100 4.320 0.000 0.000 0.219 241 A C 2.250 179.246 177.584 -0.980 0.000 1.176 241 A CA 1.852 53.496 52.037 -0.655 0.000 0.631 241 A CB -0.738 17.895 19.000 -0.612 0.000 0.814 241 A HN 0.464 nan 8.150 nan 0.000 0.446 242 K N -1.039 119.030 120.400 -0.552 0.000 2.209 242 K HA -0.015 4.305 4.320 0.000 0.000 0.204 242 K C 1.682 178.171 176.600 -0.185 0.000 1.048 242 K CA 1.421 57.543 56.287 -0.275 0.000 0.940 242 K CB -0.217 32.226 32.500 -0.094 0.000 0.729 242 K HN 0.553 nan 8.250 nan 0.000 0.451 243 M N 0.667 120.095 119.600 -0.286 0.000 2.556 243 M HA 0.087 4.567 4.480 0.000 0.000 0.245 243 M C 0.300 176.423 176.300 -0.295 0.000 1.128 243 M CA 0.200 55.353 55.300 -0.244 0.000 1.069 243 M CB 0.118 32.576 32.600 -0.237 0.000 1.469 243 M HN -0.032 nan 8.290 nan 0.000 0.494 244 I N 2.850 123.182 120.570 -0.397 0.000 2.752 244 I HA -0.007 4.163 4.170 0.000 0.000 0.286 244 I C -2.010 174.068 176.117 -0.065 0.000 1.180 244 I CA -1.571 59.562 61.300 -0.278 0.000 1.404 244 I CB -0.281 37.563 38.000 -0.261 0.000 1.389 244 I HN -0.201 nan 8.210 nan 0.000 0.549 245 P HA -0.011 nan 4.420 nan 0.000 0.260 245 P C 0.878 178.208 177.300 0.052 0.000 1.185 245 P CA 0.855 63.962 63.100 0.012 0.000 0.763 245 P CB 0.549 32.259 31.700 0.017 0.000 0.776 246 G N 2.888 111.727 108.800 0.065 0.000 2.254 246 G HA2 -0.367 3.594 3.960 0.000 0.000 0.225 246 G HA3 -0.367 3.594 3.960 0.000 0.000 0.225 246 G C 0.882 175.821 174.900 0.065 0.000 1.003 246 G CA 0.114 45.247 45.100 0.055 0.000 0.622 246 G HN 0.483 nan 8.290 nan 0.000 0.507 247 F N 2.850 122.778 119.950 -0.037 0.000 2.161 247 F HA -0.068 4.459 4.527 0.000 0.000 0.300 247 F C 2.810 178.593 175.800 -0.028 0.000 1.089 247 F CA 2.430 60.407 58.000 -0.038 0.000 1.282 247 F CB -0.097 38.867 39.000 -0.060 0.000 1.010 247 F HN 0.370 nan 8.300 nan 0.000 0.485 248 R N -0.222 120.354 120.500 0.127 0.000 2.241 248 R HA -0.125 4.215 4.340 0.000 0.000 0.224 248 R C 1.050 177.326 176.300 -0.039 0.000 1.101 248 R CA 1.779 57.907 56.100 0.047 0.000 0.995 248 R CB -0.846 29.499 30.300 0.074 0.000 0.870 248 R HN 0.184 nan 8.270 nan 0.000 0.463 249 D N 0.720 121.087 120.400 -0.054 0.000 2.355 249 D HA 0.094 4.734 4.640 0.000 0.000 0.218 249 D C 0.458 176.698 176.300 -0.100 0.000 1.004 249 D CA 0.361 54.326 54.000 -0.059 0.000 0.880 249 D CB 0.125 40.904 40.800 -0.035 0.000 0.911 249 D HN 0.225 nan 8.370 nan 0.000 0.528 250 L N 0.946 122.060 121.223 -0.181 0.000 2.439 250 L HA 0.158 4.499 4.340 0.000 0.000 0.261 250 L C 1.248 178.012 176.870 -0.176 0.000 1.153 250 L CA -0.525 54.185 54.840 -0.216 0.000 0.808 250 L CB 0.717 42.545 42.059 -0.386 0.000 1.126 250 L HN -0.040 nan 8.230 nan 0.000 0.460 251 T N -2.247 112.227 114.554 -0.134 0.000 2.856 251 T HA -0.011 4.339 4.350 0.000 0.000 0.306 251 T C 1.251 175.883 174.700 -0.113 0.000 1.062 251 T CA -0.110 61.931 62.100 -0.098 0.000 1.083 251 T CB 1.142 69.971 68.868 -0.067 0.000 0.984 251 T HN 0.731 nan 8.240 nan 0.000 0.542 252 S N 0.687 116.345 115.700 -0.070 0.000 2.399 252 S HA -0.162 4.309 4.470 0.000 0.000 0.231 252 S C 1.376 175.951 174.600 -0.041 0.000 1.022 252 S CA 1.490 59.660 58.200 -0.050 0.000 0.983 252 S CB -0.823 62.365 63.200 -0.021 0.000 0.803 252 S HN 0.749 nan 8.310 nan 0.000 0.480 253 D N 1.692 122.069 120.400 -0.039 0.000 2.104 253 D HA -0.072 4.568 4.640 0.000 0.000 0.194 253 D C 1.677 177.956 176.300 -0.035 0.000 0.994 253 D CA 1.498 55.481 54.000 -0.028 0.000 0.830 253 D CB -0.590 40.195 40.800 -0.026 0.000 0.959 253 D HN 0.425 nan 8.370 nan 0.000 0.452 254 D N 0.128 120.489 120.400 -0.065 0.000 2.144 254 D HA -0.089 4.551 4.640 0.000 0.000 0.200 254 D C 2.120 178.359 176.300 -0.102 0.000 0.978 254 D CA 0.582 54.534 54.000 -0.080 0.000 0.833 254 D CB -0.189 40.547 40.800 -0.107 0.000 0.961 254 D HN 0.315 nan 8.370 nan 0.000 0.470 255 Q N 0.045 119.744 119.800 -0.169 0.000 2.112 255 Q HA -0.155 4.185 4.340 0.000 0.000 0.206 255 Q C 2.405 178.452 176.000 0.079 0.000 0.987 255 Q CA 0.961 56.682 55.803 -0.136 0.000 0.858 255 Q CB -0.083 28.576 28.738 -0.131 0.000 0.905 255 Q HN 0.365 nan 8.270 nan 0.000 0.420 256 I N -0.281 120.311 120.570 0.036 0.000 2.179 256 I HA -0.261 3.910 4.170 0.000 0.000 0.242 256 I C 2.209 178.356 176.117 0.050 0.000 1.088 256 I CA 0.791 62.121 61.300 0.049 0.000 1.357 256 I CB -0.202 37.813 38.000 0.026 0.000 1.051 256 I HN 0.045 nan 8.210 nan 0.000 0.409 257 V N 1.044 120.977 119.914 0.031 0.000 2.295 257 V HA -0.285 3.835 4.120 0.000 0.000 0.246 257 V C 2.377 178.501 176.094 0.049 0.000 1.049 257 V CA 1.765 64.083 62.300 0.030 0.000 1.024 257 V CB -0.503 31.326 31.823 0.011 0.000 0.648 257 V HN 0.357 nan 8.190 nan 0.000 0.447 258 L N -0.997 120.266 121.223 0.066 0.000 2.046 258 L HA -0.207 4.133 4.340 0.000 0.000 0.208 258 L C 2.416 179.360 176.870 0.123 0.000 1.077 258 L CA 1.550 56.453 54.840 0.105 0.000 0.747 258 L CB -0.516 41.641 42.059 0.162 0.000 0.896 258 L HN 0.304 nan 8.230 nan 0.000 0.432 259 L N -0.521 120.788 121.223 0.143 0.000 2.072 259 L HA -0.185 4.156 4.340 0.000 0.000 0.205 259 L C 2.708 179.626 176.870 0.080 0.000 1.079 259 L CA 1.198 56.106 54.840 0.113 0.000 0.752 259 L CB -0.333 41.797 42.059 0.120 0.000 0.906 259 L HN 0.160 nan 8.230 nan 0.000 0.436 260 K N -0.254 120.189 120.400 0.072 0.000 2.032 260 K HA -0.196 4.124 4.320 0.000 0.000 0.209 260 K C 2.268 178.913 176.600 0.074 0.000 1.048 260 K CA 1.926 58.257 56.287 0.073 0.000 0.927 260 K CB -0.044 32.490 32.500 0.057 0.000 0.712 260 K HN 0.392 nan 8.250 nan 0.000 0.441 261 S N -0.335 115.395 115.700 0.050 0.000 2.436 261 S HA -0.081 4.389 4.470 0.000 0.000 0.228 261 S C 1.930 176.535 174.600 0.010 0.000 1.014 261 S CA 1.169 59.383 58.200 0.024 0.000 0.950 261 S CB 0.054 63.263 63.200 0.015 0.000 0.784 261 S HN 0.341 nan 8.310 nan 0.000 0.504 262 S N 1.460 117.178 115.700 0.029 0.000 2.503 262 S HA 0.450 4.920 4.470 0.000 0.000 0.215 262 S C 1.993 176.596 174.600 0.006 0.000 1.003 262 S CA 0.295 58.502 58.200 0.012 0.000 0.910 262 S CB -0.404 62.818 63.200 0.036 0.000 0.790 262 S HN 0.625 nan 8.310 nan 0.000 0.514 263 A N 2.446 125.293 122.820 0.046 0.000 1.873 263 A HA -0.065 4.255 4.320 0.000 0.000 0.218 263 A C 2.122 179.730 177.584 0.040 0.000 1.193 263 A CA 1.819 53.896 52.037 0.068 0.000 0.629 263 A CB -1.048 18.027 19.000 0.125 0.000 0.826 263 A HN 0.548 nan 8.150 nan 0.000 0.447 264 I N 0.288 120.850 120.570 -0.013 0.000 2.208 264 I HA -0.239 3.931 4.170 0.000 0.000 0.245 264 I C 2.195 178.187 176.117 -0.209 0.000 1.097 264 I CA 2.024 63.187 61.300 -0.228 0.000 1.363 264 I CB -0.535 37.094 38.000 -0.618 0.000 1.051 264 I HN 0.504 nan 8.210 nan 0.000 0.413 265 E N -0.497 119.603 120.200 -0.167 0.000 2.051 265 E HA -0.188 4.162 4.350 0.000 0.000 0.192 265 E C 2.183 178.720 176.600 -0.105 0.000 0.991 265 E CA 1.798 58.099 56.400 -0.165 0.000 0.799 265 E CB -0.213 29.409 29.700 -0.130 0.000 0.748 265 E HN 0.398 nan 8.360 nan 0.000 0.449 266 V N 1.281 121.159 119.914 -0.059 0.000 2.626 266 V HA -0.202 3.918 4.120 0.000 0.000 0.252 266 V C 2.133 178.221 176.094 -0.009 0.000 1.067 266 V CA 1.199 63.474 62.300 -0.042 0.000 1.081 266 V CB -0.403 31.399 31.823 -0.035 0.000 0.686 266 V HN 0.254 nan 8.190 nan 0.000 0.468 267 I N -0.623 119.940 120.570 -0.011 0.000 2.252 267 I HA -0.248 3.922 4.170 0.000 0.000 0.245 267 I C 2.481 178.624 176.117 0.044 0.000 1.102 267 I CA 1.698 63.010 61.300 0.020 0.000 1.385 267 I CB -0.214 37.773 38.000 -0.022 0.000 1.064 267 I HN 0.256 nan 8.210 nan 0.000 0.414 268 M N -0.083 119.507 119.600 -0.018 0.000 2.117 268 M HA -0.222 4.258 4.480 0.000 0.000 0.262 268 M C 2.356 178.811 176.300 0.258 0.000 1.065 268 M CA 1.814 57.144 55.300 0.049 0.000 1.114 268 M CB -0.276 32.230 32.600 -0.156 0.000 1.361 268 M HN 0.259 nan 8.290 nan 0.000 0.408 269 L N 0.507 121.847 121.223 0.195 0.000 1.976 269 L HA -0.228 4.113 4.340 0.000 0.000 0.209 269 L C 2.895 179.922 176.870 0.261 0.000 1.071 269 L CA 1.562 56.567 54.840 0.274 0.000 0.746 269 L CB -0.410 41.703 42.059 0.090 0.000 0.890 269 L HN 0.317 nan 8.230 nan 0.000 0.432 270 R N -0.341 120.266 120.500 0.178 0.000 2.159 270 R HA -0.158 4.182 4.340 0.000 0.000 0.237 270 R C 2.084 178.651 176.300 0.444 0.000 1.131 270 R CA 1.660 57.934 56.100 0.290 0.000 0.982 270 R CB -0.947 29.522 30.300 0.281 0.000 0.868 270 R HN 0.489 nan 8.270 nan 0.000 0.453 271 S N 0.589 116.554 115.700 0.442 0.000 2.474 271 S HA -0.168 4.303 4.470 0.000 0.000 0.235 271 S C 1.742 176.739 174.600 0.662 0.000 0.997 271 S CA 0.993 59.535 58.200 0.570 0.000 0.949 271 S CB -0.662 62.801 63.200 0.439 0.000 0.766 271 S HN 0.541 nan 8.310 nan 0.000 0.517 272 N N 1.277 120.262 118.700 0.476 0.000 2.258 272 N HA -0.244 4.496 4.740 0.000 0.000 0.187 272 N C 1.949 177.617 175.510 0.263 0.000 1.012 272 N CA 1.399 54.639 53.050 0.318 0.000 0.870 272 N CB -0.238 38.358 38.487 0.183 0.000 0.977 272 N HN 0.738 nan 8.380 nan 0.000 0.434 273 Q N 0.360 120.296 119.800 0.226 0.000 2.119 273 Q HA -0.094 4.246 4.340 0.000 0.000 0.201 273 Q C 1.970 178.154 176.000 0.308 0.000 0.972 273 Q CA 1.730 57.606 55.803 0.120 0.000 0.847 273 Q CB 0.032 28.705 28.738 -0.108 0.000 0.903 273 Q HN 0.420 nan 8.270 nan 0.000 0.433 274 S N -0.905 115.093 115.700 0.497 0.000 2.478 274 S HA 0.001 4.472 4.470 0.000 0.000 0.222 274 S C 0.489 175.289 174.600 0.332 0.000 1.008 274 S CA -0.548 57.926 58.200 0.457 0.000 0.928 274 S CB -0.259 63.222 63.200 0.469 0.000 0.781 274 S HN 0.351 nan 8.310 nan 0.000 0.518 275 F N 3.189 123.232 119.950 0.155 0.000 2.563 275 F HA 0.441 4.968 4.527 0.000 0.000 0.363 275 F C 0.399 176.132 175.800 -0.111 0.000 1.123 275 F CA 0.596 58.486 58.000 -0.182 0.000 1.307 275 F CB 0.866 39.651 39.000 -0.358 0.000 1.115 275 F HN 0.099 nan 8.300 nan 0.000 0.592 276 T N 6.752 120.725 114.554 -0.968 0.000 2.886 276 T HA 0.319 4.669 4.350 0.000 0.000 0.292 276 T C 0.611 174.828 174.700 -0.804 0.000 1.012 276 T CA -0.770 60.966 62.100 -0.607 0.000 0.982 276 T CB 1.191 69.877 68.868 -0.303 0.000 1.018 276 T HN 0.772 nan 8.240 nan 0.000 0.451 277 M N 2.226 121.602 119.600 -0.374 0.000 2.506 277 M HA 0.056 4.537 4.480 0.000 0.000 0.260 277 M C 1.263 177.460 176.300 -0.171 0.000 1.104 277 M CA 0.566 55.735 55.300 -0.219 0.000 1.112 277 M CB -0.089 32.492 32.600 -0.032 0.000 1.401 277 M HN 0.644 nan 8.290 nan 0.000 0.473 278 D N 1.903 122.204 120.400 -0.165 0.000 2.160 278 D HA -0.211 4.430 4.640 0.000 0.000 0.189 278 D C 0.915 177.145 176.300 -0.116 0.000 1.003 278 D CA 1.832 55.763 54.000 -0.115 0.000 0.846 278 D CB -0.400 40.338 40.800 -0.103 0.000 0.949 278 D HN 0.546 nan 8.370 nan 0.000 0.446 279 D N -1.823 118.477 120.400 -0.166 0.000 2.620 279 D HA 0.069 4.709 4.640 0.000 0.000 0.260 279 D C 0.125 176.329 176.300 -0.161 0.000 1.367 279 D CA -0.348 53.575 54.000 -0.128 0.000 0.805 279 D CB 0.114 40.861 40.800 -0.088 0.000 1.096 279 D HN -0.180 nan 8.370 nan 0.000 0.488 280 M N 0.472 119.905 119.600 -0.279 0.000 2.297 280 M HA -0.166 4.315 4.480 0.000 0.000 0.200 280 M C -0.509 175.616 176.300 -0.293 0.000 0.414 280 M CA 0.543 55.692 55.300 -0.251 0.000 0.449 280 M CB -2.983 29.617 32.600 -0.001 0.000 1.436 280 M HN 0.502 nan 8.290 nan 0.000 0.912 281 S N -2.012 113.336 115.700 -0.587 0.000 2.651 281 S HA 0.817 5.287 4.470 0.000 0.000 0.279 281 S C -0.930 173.465 174.600 -0.340 0.000 1.148 281 S CA -0.927 57.123 58.200 -0.249 0.000 0.837 281 S CB 2.335 65.507 63.200 -0.046 0.000 1.138 281 S HN 0.447 nan 8.310 nan 0.000 0.478 282 W N 1.776 123.159 121.300 0.139 0.000 2.314 282 W HA 0.343 5.003 4.660 0.000 0.000 0.310 282 W C -0.652 175.920 176.519 0.088 0.000 1.075 282 W CA -0.248 57.224 57.345 0.212 0.000 1.253 282 W CB 1.466 31.172 29.460 0.410 0.000 1.238 282 W HN 0.782 nan 8.180 nan 0.000 0.440 283 D N 3.140 123.647 120.400 0.177 0.000 2.454 283 D HA 0.225 4.865 4.640 0.000 0.000 0.225 283 D C -0.302 175.985 176.300 -0.021 0.000 1.081 283 D CA -0.343 53.679 54.000 0.038 0.000 0.864 283 D CB 0.512 41.307 40.800 -0.007 0.000 1.040 283 D HN 0.137 nan 8.370 nan 0.000 0.517 284 C N 3.337 122.556 119.300 -0.135 0.000 2.306 284 C HA 0.671 5.131 4.460 0.000 0.000 0.341 284 C C 1.618 176.530 174.990 -0.129 0.000 1.381 284 C CA 0.078 58.786 59.018 -0.517 0.000 1.784 284 C CB -0.921 26.385 27.740 -0.724 0.000 2.555 284 C HN 0.895 nan 8.230 nan 0.000 0.565 285 G N 1.285 110.106 108.800 0.035 0.000 2.284 285 G HA2 -0.170 3.790 3.960 0.000 0.000 0.216 285 G HA3 -0.170 3.790 3.960 0.000 0.000 0.216 285 G C 0.176 175.096 174.900 0.034 0.000 1.009 285 G CA 0.443 45.601 45.100 0.096 0.000 0.625 285 G HN 1.042 nan 8.290 nan 0.000 0.501 286 S N -1.513 114.183 115.700 -0.006 0.000 2.643 286 S HA 0.652 5.123 4.470 0.000 0.000 0.270 286 S C 0.294 174.810 174.600 -0.140 0.000 1.166 286 S CA 0.499 58.649 58.200 -0.083 0.000 0.815 286 S CB 1.726 64.844 63.200 -0.137 0.000 1.139 286 S HN 0.222 nan 8.310 nan 0.000 0.472 287 Q N 0.461 120.168 119.800 -0.156 0.000 2.119 287 Q HA -0.022 4.318 4.340 0.000 0.000 0.201 287 Q C 1.018 176.886 176.000 -0.220 0.000 0.972 287 Q CA 2.177 57.887 55.803 -0.155 0.000 0.847 287 Q CB -0.448 28.220 28.738 -0.117 0.000 0.903 287 Q HN 0.763 nan 8.270 nan 0.000 0.433 288 D N -1.114 119.083 120.400 -0.339 0.000 2.117 288 D HA -0.158 4.482 4.640 0.000 0.000 0.197 288 D C 0.078 176.177 176.300 -0.335 0.000 0.987 288 D CA 1.187 54.928 54.000 -0.432 0.000 0.829 288 D CB 0.027 40.356 40.800 -0.786 0.000 0.961 288 D HN 0.435 nan 8.370 nan 0.000 0.460 289 Y N -0.253 119.933 120.300 -0.190 0.000 2.839 289 Y HA 0.306 4.856 4.550 0.000 0.000 0.361 289 Y C 0.333 175.815 175.900 -0.698 0.000 1.008 289 Y CA -0.758 57.152 58.100 -0.316 0.000 1.534 289 Y CB 0.287 38.825 38.460 0.131 0.000 1.395 289 Y HN -0.324 nan 8.280 nan 0.000 0.534 290 K N 1.317 121.344 120.400 -0.621 0.000 2.413 290 K HA 0.408 4.728 4.320 0.000 0.000 0.257 290 K C -1.811 174.547 176.600 -0.403 0.000 0.946 290 K CA -0.596 55.444 56.287 -0.413 0.000 0.823 290 K CB 0.918 33.315 32.500 -0.171 0.000 1.109 290 K HN 0.160 nan 8.250 nan 0.000 0.427 291 Y N 2.693 123.168 120.300 0.292 0.000 2.328 291 Y HA 0.234 4.784 4.550 0.000 0.000 0.336 291 Y C 0.059 176.204 175.900 0.409 0.000 0.960 291 Y CA -1.111 57.177 58.100 0.313 0.000 1.134 291 Y CB 1.207 39.833 38.460 0.277 0.000 1.166 291 Y HN 0.674 nan 8.280 nan 0.000 0.464 292 D N -0.103 120.543 120.400 0.410 0.000 2.616 292 D HA 0.250 4.890 4.640 0.000 0.000 0.260 292 D C 0.762 177.276 176.300 0.357 0.000 1.158 292 D CA -0.775 53.428 54.000 0.338 0.000 1.085 292 D CB 0.460 41.369 40.800 0.182 0.000 1.222 292 D HN 0.228 nan 8.370 nan 0.000 0.626 293 V N -0.462 119.619 119.914 0.278 0.000 2.392 293 V HA -0.230 3.891 4.120 0.000 0.000 0.249 293 V C 2.485 178.702 176.094 0.205 0.000 1.059 293 V CA 2.668 65.120 62.300 0.253 0.000 1.051 293 V CB -1.061 30.873 31.823 0.185 0.000 0.658 293 V HN 0.906 nan 8.190 nan 0.000 0.455 294 T N -2.068 112.588 114.554 0.171 0.000 2.978 294 T HA -0.149 4.201 4.350 0.000 0.000 0.262 294 T C 1.577 176.366 174.700 0.148 0.000 1.063 294 T CA 1.226 63.408 62.100 0.137 0.000 1.140 294 T CB -0.302 68.628 68.868 0.103 0.000 0.886 294 T HN 0.443 nan 8.240 nan 0.000 0.470 295 D N 1.329 121.840 120.400 0.185 0.000 2.123 295 D HA -0.081 4.559 4.640 0.000 0.000 0.196 295 D C 2.290 178.698 176.300 0.181 0.000 0.992 295 D CA 1.292 55.415 54.000 0.205 0.000 0.833 295 D CB -0.435 40.550 40.800 0.307 0.000 0.954 295 D HN 0.386 nan 8.370 nan 0.000 0.455 296 V N 0.803 120.833 119.914 0.192 0.000 2.407 296 V HA -0.194 3.926 4.120 0.000 0.000 0.248 296 V C 2.585 178.782 176.094 0.171 0.000 1.055 296 V CA 1.434 63.830 62.300 0.160 0.000 1.049 296 V CB -0.606 31.314 31.823 0.161 0.000 0.662 296 V HN 0.106 nan 8.190 nan 0.000 0.455 297 S N -0.224 115.569 115.700 0.156 0.000 2.359 297 S HA -0.214 4.257 4.470 0.000 0.000 0.224 297 S C 1.743 176.398 174.600 0.091 0.000 1.035 297 S CA 1.458 59.732 58.200 0.123 0.000 1.018 297 S CB -0.319 62.943 63.200 0.104 0.000 0.876 297 S HN 0.603 nan 8.310 nan 0.000 0.448 298 K N 0.972 121.428 120.400 0.093 0.000 2.611 298 K HA 0.145 4.465 4.320 0.000 0.000 0.193 298 K C 0.926 177.565 176.600 0.066 0.000 1.026 298 K CA 0.394 56.725 56.287 0.073 0.000 1.063 298 K CB -0.027 32.522 32.500 0.081 0.000 0.839 298 K HN 0.292 nan 8.250 nan 0.000 0.505 299 A N 0.108 122.973 122.820 0.074 0.000 2.503 299 A HA 0.362 4.682 4.320 0.000 0.000 0.263 299 A C 1.086 178.648 177.584 -0.038 0.000 1.258 299 A CA 0.314 52.383 52.037 0.054 0.000 0.936 299 A CB 0.307 19.372 19.000 0.107 0.000 1.070 299 A HN 0.318 nan 8.150 nan 0.000 0.522 300 G N -0.659 108.098 108.800 -0.071 0.000 2.144 300 G HA2 -0.150 3.810 3.960 0.000 0.000 0.218 300 G HA3 -0.150 3.810 3.960 0.000 0.000 0.218 300 G C -0.134 174.569 174.900 -0.328 0.000 0.988 300 G CA 0.056 45.037 45.100 -0.199 0.000 0.659 300 G HN 0.604 nan 8.290 nan 0.000 0.522 301 H N 0.430 119.518 119.070 0.031 0.000 2.573 301 H HA 0.708 5.264 4.556 0.000 0.000 0.351 301 H C 0.632 175.983 175.328 0.038 0.000 1.163 301 H CA 0.537 56.604 56.048 0.033 0.000 1.205 301 H CB 1.874 31.669 29.762 0.054 0.000 1.605 301 H HN 0.431 nan 8.280 nan 0.000 0.525 302 T N -1.444 113.212 114.554 0.171 0.000 2.937 302 T HA 0.284 4.634 4.350 0.000 0.000 0.283 302 T C 1.539 176.303 174.700 0.106 0.000 1.012 302 T CA -0.959 61.205 62.100 0.106 0.000 0.997 302 T CB 0.850 69.758 68.868 0.066 0.000 1.136 302 T HN 0.423 nan 8.240 nan 0.000 0.551 303 L N 0.418 121.691 121.223 0.084 0.000 2.265 303 L HA -0.077 4.263 4.340 0.000 0.000 0.215 303 L C 2.798 179.707 176.870 0.066 0.000 1.117 303 L CA 1.298 56.185 54.840 0.079 0.000 0.782 303 L CB -0.469 41.630 42.059 0.067 0.000 0.914 303 L HN 0.798 nan 8.230 nan 0.000 0.441 304 E N -0.192 120.042 120.200 0.057 0.000 2.160 304 E HA -0.259 4.091 4.350 0.000 0.000 0.195 304 E C 2.021 178.645 176.600 0.040 0.000 0.991 304 E CA 1.273 57.699 56.400 0.042 0.000 0.810 304 E CB 0.056 29.777 29.700 0.035 0.000 0.742 304 E HN 0.370 nan 8.360 nan 0.000 0.466 305 L N 0.055 121.309 121.223 0.052 0.000 2.200 305 L HA 0.072 4.412 4.340 0.000 0.000 0.200 305 L C 2.108 179.010 176.870 0.053 0.000 1.072 305 L CA 0.860 55.719 54.840 0.033 0.000 0.787 305 L CB -0.092 41.972 42.059 0.008 0.000 0.957 305 L HN -0.040 nan 8.230 nan 0.000 0.459 306 I N -0.319 120.304 120.570 0.087 0.000 2.286 306 I HA -0.211 3.959 4.170 0.000 0.000 0.248 306 I C 2.504 178.702 176.117 0.135 0.000 1.115 306 I CA 1.153 62.532 61.300 0.132 0.000 1.392 306 I CB -0.404 37.692 38.000 0.160 0.000 1.065 306 I HN 0.387 nan 8.210 nan 0.000 0.418 307 E N 1.374 121.633 120.200 0.100 0.000 2.028 307 E HA -0.177 4.174 4.350 0.000 0.000 0.191 307 E C -0.420 176.226 176.600 0.077 0.000 0.988 307 E CA 1.572 58.023 56.400 0.085 0.000 0.799 307 E CB -1.006 28.733 29.700 0.066 0.000 0.755 307 E HN 0.288 nan 8.360 nan 0.000 0.447 308 P HA -0.125 nan 4.420 nan 0.000 0.217 308 P C 1.728 179.082 177.300 0.091 0.000 1.150 308 P CA 0.748 63.886 63.100 0.063 0.000 0.832 308 P CB -0.175 31.546 31.700 0.035 0.000 0.787 309 L N -0.536 120.742 121.223 0.092 0.000 1.989 309 L HA -0.154 4.186 4.340 0.000 0.000 0.211 309 L C 2.167 179.140 176.870 0.172 0.000 1.071 309 L CA 1.990 56.913 54.840 0.139 0.000 0.749 309 L CB -1.278 40.874 42.059 0.155 0.000 0.890 309 L HN -0.160 nan 8.230 nan 0.000 0.431 310 I N -0.516 120.129 120.570 0.125 0.000 2.226 310 I HA -0.263 3.908 4.170 0.000 0.000 0.245 310 I C 2.480 178.562 176.117 -0.058 0.000 1.100 310 I CA 1.203 62.502 61.300 -0.003 0.000 1.374 310 I CB -1.092 36.960 38.000 0.086 0.000 1.057 310 I HN 0.266 nan 8.210 nan 0.000 0.413 311 K N 0.653 121.068 120.400 0.026 0.000 2.032 311 K HA -0.212 4.108 4.320 0.000 0.000 0.209 311 K C 1.991 178.591 176.600 -0.001 0.000 1.048 311 K CA 1.316 57.612 56.287 0.016 0.000 0.927 311 K CB -0.880 31.646 32.500 0.043 0.000 0.712 311 K HN 0.184 nan 8.250 nan 0.000 0.441 312 F N 1.774 121.668 119.950 -0.093 0.000 2.043 312 F HA -0.324 4.203 4.527 0.000 0.000 0.297 312 F C 2.017 177.710 175.800 -0.178 0.000 1.121 312 F CA 1.742 59.681 58.000 -0.102 0.000 1.199 312 F CB -0.319 38.638 39.000 -0.071 0.000 0.968 312 F HN 0.056 nan 8.300 nan 0.000 0.478 313 Q N 0.333 119.951 119.800 -0.304 0.000 2.152 313 Q HA -0.162 4.178 4.340 0.000 0.000 0.206 313 Q C 2.538 178.156 176.000 -0.637 0.000 0.985 313 Q CA 1.809 57.168 55.803 -0.740 0.000 0.863 313 Q CB -1.119 26.652 28.738 -1.610 0.000 0.904 313 Q HN 0.455 nan 8.270 nan 0.000 0.422 314 V N 0.028 119.709 119.914 -0.389 0.000 2.283 314 V HA -0.139 3.981 4.120 0.000 0.000 0.243 314 V C 2.318 178.325 176.094 -0.145 0.000 1.039 314 V CA 1.860 64.080 62.300 -0.134 0.000 1.016 314 V CB -1.187 30.622 31.823 -0.024 0.000 0.650 314 V HN 0.435 nan 8.190 nan 0.000 0.449 315 G N -0.105 108.586 108.800 -0.183 0.000 2.440 315 G HA2 -0.267 3.693 3.960 0.000 0.000 0.218 315 G HA3 -0.267 3.693 3.960 0.000 0.000 0.218 315 G C 1.585 176.348 174.900 -0.229 0.000 1.154 315 G CA 1.257 46.257 45.100 -0.168 0.000 0.767 315 G HN 0.408 nan 8.290 nan 0.000 0.552 316 L N 0.461 121.442 121.223 -0.403 0.000 2.027 316 L HA 0.087 4.427 4.340 0.000 0.000 0.206 316 L C 2.629 179.387 176.870 -0.187 0.000 1.074 316 L CA 1.801 56.410 54.840 -0.385 0.000 0.745 316 L CB -0.486 41.168 42.059 -0.676 0.000 0.898 316 L HN -0.041 nan 8.230 nan 0.000 0.433 317 K N 0.332 120.643 120.400 -0.148 0.000 2.059 317 K HA -0.233 4.088 4.320 0.000 0.000 0.212 317 K C 2.066 178.654 176.600 -0.019 0.000 1.050 317 K CA 1.807 58.075 56.287 -0.033 0.000 0.927 317 K CB -0.338 32.188 32.500 0.044 0.000 0.714 317 K HN 0.430 nan 8.250 nan 0.000 0.447 318 K N 0.614 120.993 120.400 -0.035 0.000 2.442 318 K HA -0.007 4.313 4.320 0.000 0.000 0.198 318 K C 1.975 178.570 176.600 -0.009 0.000 1.042 318 K CA 0.390 56.668 56.287 -0.015 0.000 0.958 318 K CB -0.006 32.481 32.500 -0.022 0.000 0.766 318 K HN 0.116 nan 8.250 nan 0.000 0.474 319 L N 0.363 121.570 121.223 -0.027 0.000 2.376 319 L HA -0.059 4.281 4.340 0.000 0.000 0.219 319 L C -0.258 176.639 176.870 0.045 0.000 1.133 319 L CA 0.338 55.171 54.840 -0.013 0.000 0.816 319 L CB -0.687 41.347 42.059 -0.042 0.000 0.933 319 L HN 0.313 nan 8.230 nan 0.000 0.449 320 N N 0.576 119.307 118.700 0.052 0.000 2.705 320 N HA -0.186 4.554 4.740 0.000 0.000 0.255 320 N C -0.459 175.153 175.510 0.170 0.000 1.008 320 N CA 0.150 53.258 53.050 0.097 0.000 0.742 320 N CB -1.261 37.293 38.487 0.113 0.000 0.906 320 N HN 0.234 nan 8.380 nan 0.000 0.541 321 L N 0.750 122.052 121.223 0.131 0.000 2.485 321 L HA 0.045 4.385 4.340 0.000 0.000 0.275 321 L C 1.339 178.361 176.870 0.253 0.000 1.207 321 L CA 0.097 55.044 54.840 0.178 0.000 0.855 321 L CB 0.247 42.380 42.059 0.124 0.000 1.114 321 L HN 0.392 nan 8.230 nan 0.000 0.485 322 H N 1.795 120.962 119.070 0.163 0.000 2.790 322 H HA -0.068 4.489 4.556 0.000 0.000 0.358 322 H C 0.732 176.082 175.328 0.036 0.000 1.103 322 H CA -0.302 55.803 56.048 0.095 0.000 1.426 322 H CB 1.134 31.005 29.762 0.182 0.000 1.424 322 H HN 0.661 nan 8.280 nan 0.000 0.599 323 E N 2.010 122.280 120.200 0.116 0.000 2.171 323 E HA -0.248 4.102 4.350 0.000 0.000 0.197 323 E C 1.092 177.702 176.600 0.015 0.000 0.997 323 E CA 1.367 57.792 56.400 0.043 0.000 0.810 323 E CB 0.206 29.937 29.700 0.051 0.000 0.738 323 E HN 0.600 nan 8.360 nan 0.000 0.467 324 E N 0.450 120.626 120.200 -0.040 0.000 2.106 324 E HA -0.169 4.181 4.350 0.000 0.000 0.192 324 E C 1.790 178.241 176.600 -0.248 0.000 0.984 324 E CA 1.338 57.589 56.400 -0.249 0.000 0.806 324 E CB 0.020 29.309 29.700 -0.684 0.000 0.750 324 E HN 0.359 nan 8.360 nan 0.000 0.458 325 E N -0.815 119.307 120.200 -0.129 0.000 2.076 325 E HA -0.159 4.192 4.350 0.000 0.000 0.190 325 E C 1.866 178.471 176.600 0.009 0.000 0.979 325 E CA 0.903 57.283 56.400 -0.032 0.000 0.807 325 E CB -0.135 29.613 29.700 0.079 0.000 0.761 325 E HN 0.319 nan 8.360 nan 0.000 0.454 326 H N 0.747 119.769 119.070 -0.080 0.000 2.319 326 H HA -0.145 4.412 4.556 0.000 0.000 0.297 326 H C 2.070 177.293 175.328 -0.175 0.000 1.097 326 H CA 2.209 58.181 56.048 -0.128 0.000 1.285 326 H CB -0.134 29.526 29.762 -0.169 0.000 1.368 326 H HN 0.124 nan 8.280 nan 0.000 0.495 327 V N -1.442 118.380 119.914 -0.153 0.000 2.548 327 V HA -0.095 4.026 4.120 0.000 0.000 0.249 327 V C 2.422 178.516 176.094 0.000 0.000 1.055 327 V CA 1.573 63.780 62.300 -0.154 0.000 1.065 327 V CB -0.835 30.961 31.823 -0.044 0.000 0.681 327 V HN 0.361 nan 8.190 nan 0.000 0.462 328 L N -0.707 120.497 121.223 -0.031 0.000 2.056 328 L HA -0.069 4.271 4.340 0.000 0.000 0.207 328 L C 2.555 179.432 176.870 0.011 0.000 1.078 328 L CA 1.596 56.440 54.840 0.005 0.000 0.749 328 L CB -0.506 41.547 42.059 -0.010 0.000 0.901 328 L HN 0.371 nan 8.230 nan 0.000 0.433 329 L N -0.531 120.667 121.223 -0.042 0.000 2.046 329 L HA -0.214 4.126 4.340 0.000 0.000 0.208 329 L C 2.422 179.253 176.870 -0.064 0.000 1.077 329 L CA 1.811 56.621 54.840 -0.050 0.000 0.747 329 L CB -0.347 41.665 42.059 -0.079 0.000 0.896 329 L HN 0.186 nan 8.230 nan 0.000 0.432 330 M N -1.462 118.049 119.600 -0.148 0.000 2.159 330 M HA -0.175 4.306 4.480 0.000 0.000 0.263 330 M C 2.213 178.575 176.300 0.104 0.000 1.063 330 M CA 1.628 56.853 55.300 -0.124 0.000 1.110 330 M CB -0.481 31.875 32.600 -0.406 0.000 1.374 330 M HN 0.422 nan 8.290 nan 0.000 0.411 331 A N 0.568 123.509 122.820 0.202 0.000 1.873 331 A HA -0.100 4.220 4.320 0.000 0.000 0.215 331 A C 2.023 179.670 177.584 0.104 0.000 1.186 331 A CA 1.323 53.475 52.037 0.192 0.000 0.616 331 A CB -0.766 18.301 19.000 0.112 0.000 0.823 331 A HN 0.420 nan 8.150 nan 0.000 0.442 332 I N -0.736 119.879 120.570 0.076 0.000 2.286 332 I HA -0.289 3.881 4.170 0.000 0.000 0.248 332 I C 2.663 178.814 176.117 0.055 0.000 1.115 332 I CA 1.146 62.485 61.300 0.066 0.000 1.392 332 I CB -0.343 37.695 38.000 0.065 0.000 1.065 332 I HN 0.567 nan 8.210 nan 0.000 0.418 333 C N 1.201 120.525 119.300 0.041 0.000 2.413 333 C HA -0.173 4.287 4.460 0.000 0.000 0.276 333 C C 2.720 177.739 174.990 0.049 0.000 1.248 333 C CA 0.986 60.020 59.018 0.028 0.000 1.742 333 C CB -0.870 26.873 27.740 0.004 0.000 2.017 333 C HN 0.426 nan 8.230 nan 0.000 0.481 334 I N 0.733 121.350 120.570 0.080 0.000 2.252 334 I HA -0.069 4.101 4.170 0.000 0.000 0.245 334 I C 0.995 177.197 176.117 0.141 0.000 1.102 334 I CA 1.132 62.498 61.300 0.110 0.000 1.385 334 I CB -0.265 37.803 38.000 0.114 0.000 1.064 334 I HN 0.094 nan 8.210 nan 0.000 0.414 335 V N 1.675 121.669 119.914 0.133 0.000 2.112 335 V HA 0.165 4.286 4.120 0.000 0.000 0.271 335 V C -0.085 176.056 176.094 0.077 0.000 1.465 335 V CA -0.029 62.349 62.300 0.130 0.000 1.419 335 V CB -0.468 31.439 31.823 0.139 0.000 1.409 335 V HN 0.136 nan 8.190 nan 0.000 0.495 336 S N 5.050 120.788 115.700 0.062 0.000 2.474 336 S HA 0.386 4.856 4.470 0.000 0.000 0.321 336 S C -1.408 173.209 174.600 0.028 0.000 1.080 336 S CA -0.938 57.285 58.200 0.039 0.000 1.106 336 S CB 1.965 65.183 63.200 0.029 0.000 0.984 336 S HN 0.432 nan 8.310 nan 0.000 0.464 337 P HA -0.093 nan 4.420 nan 0.000 0.223 337 P C 0.642 177.947 177.300 0.008 0.000 1.151 337 P CA 0.937 64.044 63.100 0.012 0.000 0.787 337 P CB 0.026 31.733 31.700 0.011 0.000 0.788 338 D N -1.500 118.905 120.400 0.008 0.000 2.340 338 D HA -0.035 4.605 4.640 0.000 0.000 0.220 338 D C 0.550 176.852 176.300 0.003 0.000 1.039 338 D CA 0.010 54.013 54.000 0.004 0.000 0.866 338 D CB -0.313 40.488 40.800 0.003 0.000 0.913 338 D HN -0.038 nan 8.370 nan 0.000 0.523 339 R N 1.732 122.236 120.500 0.007 0.000 2.570 339 R HA 0.189 4.529 4.340 0.000 0.000 0.277 339 R C -2.259 174.044 176.300 0.005 0.000 1.039 339 R CA -1.465 54.640 56.100 0.007 0.000 1.065 339 R CB -0.654 29.655 30.300 0.015 0.000 0.964 339 R HN 0.120 nan 8.270 nan 0.000 0.428 340 P HA 0.090 nan 4.420 nan 0.000 0.267 340 P C 0.616 177.919 177.300 0.005 0.000 1.209 340 P CA 0.539 63.641 63.100 0.003 0.000 0.763 340 P CB 0.628 32.330 31.700 0.003 0.000 0.816 341 G N 1.381 110.182 108.800 0.002 0.000 2.201 341 G HA2 -0.194 3.766 3.960 0.000 0.000 0.212 341 G HA3 -0.194 3.766 3.960 0.000 0.000 0.212 341 G C 0.063 174.961 174.900 -0.003 0.000 0.994 341 G CA -0.371 44.730 45.100 0.001 0.000 0.644 341 G HN 0.523 nan 8.290 nan 0.000 0.508 342 V N 2.103 122.015 119.914 -0.004 0.000 2.572 342 V HA 0.245 4.366 4.120 0.000 0.000 0.291 342 V C 1.443 177.529 176.094 -0.013 0.000 1.039 342 V CA 0.426 62.720 62.300 -0.010 0.000 1.055 342 V CB 1.613 33.431 31.823 -0.008 0.000 0.969 342 V HN 0.361 nan 8.190 nan 0.000 0.482 343 Q N 2.170 121.958 119.800 -0.020 0.000 2.103 343 Q HA 0.055 4.395 4.340 0.000 0.000 0.193 343 Q C 0.903 176.890 176.000 -0.021 0.000 0.986 343 Q CA 0.656 56.448 55.803 -0.020 0.000 0.834 343 Q CB -0.199 28.525 28.738 -0.023 0.000 0.915 343 Q HN 0.772 nan 8.270 nan 0.000 0.483 344 D N 0.974 121.356 120.400 -0.029 0.000 2.688 344 D HA 0.245 4.885 4.640 0.000 0.000 0.228 344 D C 0.680 176.965 176.300 -0.026 0.000 1.116 344 D CA 0.015 53.998 54.000 -0.028 0.000 1.023 344 D CB 0.204 40.982 40.800 -0.037 0.000 1.100 344 D HN 0.216 nan 8.370 nan 0.000 0.487 345 A N 2.944 125.753 122.820 -0.017 0.000 1.948 345 A HA -0.228 4.092 4.320 0.000 0.000 0.220 345 A C 2.170 179.749 177.584 -0.008 0.000 1.177 345 A CA 1.187 53.218 52.037 -0.011 0.000 0.636 345 A CB -0.127 18.869 19.000 -0.006 0.000 0.815 345 A HN 0.334 nan 8.150 nan 0.000 0.449 346 K N -0.984 119.411 120.400 -0.009 0.000 2.025 346 K HA -0.100 4.220 4.320 0.000 0.000 0.207 346 K C 1.960 178.555 176.600 -0.008 0.000 1.049 346 K CA 1.339 57.623 56.287 -0.006 0.000 0.933 346 K CB -0.604 31.892 32.500 -0.007 0.000 0.714 346 K HN 0.456 nan 8.250 nan 0.000 0.438 347 L N 1.373 122.586 121.223 -0.016 0.000 2.056 347 L HA -0.125 4.215 4.340 0.000 0.000 0.207 347 L C 2.138 178.997 176.870 -0.019 0.000 1.078 347 L CA 1.280 56.108 54.840 -0.020 0.000 0.749 347 L CB -0.320 41.719 42.059 -0.033 0.000 0.901 347 L HN -0.155 nan 8.230 nan 0.000 0.433 348 V N -0.296 119.605 119.914 -0.022 0.000 2.407 348 V HA -0.301 3.819 4.120 0.000 0.000 0.248 348 V C 2.569 178.668 176.094 0.008 0.000 1.055 348 V CA 2.018 64.311 62.300 -0.012 0.000 1.049 348 V CB -0.664 31.152 31.823 -0.012 0.000 0.662 348 V HN 0.574 nan 8.190 nan 0.000 0.455 349 E N 0.117 120.322 120.200 0.007 0.000 2.072 349 E HA -0.198 4.152 4.350 0.000 0.000 0.191 349 E C 2.292 178.903 176.600 0.018 0.000 0.985 349 E CA 1.230 57.640 56.400 0.016 0.000 0.801 349 E CB -0.227 29.481 29.700 0.012 0.000 0.750 349 E HN 0.567 nan 8.360 nan 0.000 0.452 350 A N 0.908 123.735 122.820 0.011 0.000 1.902 350 A HA -0.177 4.143 4.320 0.000 0.000 0.217 350 A C 2.118 179.713 177.584 0.019 0.000 1.181 350 A CA 1.298 53.343 52.037 0.012 0.000 0.623 350 A CB -0.593 18.410 19.000 0.005 0.000 0.818 350 A HN 0.309 nan 8.150 nan 0.000 0.443 351 I N -0.979 119.603 120.570 0.019 0.000 2.252 351 I HA -0.272 3.898 4.170 0.000 0.000 0.245 351 I C 2.800 178.942 176.117 0.042 0.000 1.102 351 I CA 1.597 62.916 61.300 0.031 0.000 1.385 351 I CB -0.342 37.677 38.000 0.031 0.000 1.064 351 I HN 0.484 nan 8.210 nan 0.000 0.414 352 Q N 0.820 120.646 119.800 0.044 0.000 2.050 352 Q HA -0.244 4.096 4.340 0.000 0.000 0.202 352 Q C 1.794 177.827 176.000 0.054 0.000 0.980 352 Q CA 1.858 57.694 55.803 0.054 0.000 0.840 352 Q CB 0.042 28.812 28.738 0.054 0.000 0.898 352 Q HN 0.423 nan 8.270 nan 0.000 0.424 353 D N 0.010 120.436 120.400 0.044 0.000 2.116 353 D HA -0.217 4.423 4.640 0.000 0.000 0.193 353 D C 1.872 178.191 176.300 0.031 0.000 0.998 353 D CA 1.286 55.309 54.000 0.037 0.000 0.836 353 D CB -0.256 40.560 40.800 0.026 0.000 0.951 353 D HN 0.211 nan 8.370 nan 0.000 0.449 354 R N 0.215 120.733 120.500 0.030 0.000 2.091 354 R HA -0.107 4.233 4.340 0.000 0.000 0.238 354 R C 2.414 178.735 176.300 0.035 0.000 1.136 354 R CA 0.984 57.102 56.100 0.029 0.000 0.959 354 R CB -0.247 30.072 30.300 0.031 0.000 0.856 354 R HN 0.184 nan 8.270 nan 0.000 0.437 355 L N -0.596 120.653 121.223 0.043 0.000 2.072 355 L HA -0.087 4.254 4.340 0.000 0.000 0.205 355 L C 2.591 179.497 176.870 0.060 0.000 1.079 355 L CA 1.131 55.999 54.840 0.048 0.000 0.752 355 L CB -0.532 41.558 42.059 0.051 0.000 0.906 355 L HN 0.186 nan 8.230 nan 0.000 0.436 356 S N 0.156 115.899 115.700 0.072 0.000 2.359 356 S HA -0.194 4.276 4.470 0.000 0.000 0.223 356 S C 1.854 176.447 174.600 -0.012 0.000 1.039 356 S CA 1.659 59.915 58.200 0.093 0.000 1.042 356 S CB -0.269 62.997 63.200 0.111 0.000 0.915 356 S HN 0.439 nan 8.310 nan 0.000 0.439 357 N N 0.564 119.251 118.700 -0.021 0.000 2.223 357 N HA -0.045 4.695 4.740 0.000 0.000 0.185 357 N C 1.717 177.218 175.510 -0.015 0.000 1.016 357 N CA 1.380 54.402 53.050 -0.046 0.000 0.863 357 N CB -0.873 37.601 38.487 -0.021 0.000 0.983 357 N HN 0.388 nan 8.380 nan 0.000 0.429 358 T N 1.482 116.049 114.554 0.022 0.000 2.821 358 T HA -0.060 4.290 4.350 0.000 0.000 0.267 358 T C 1.927 176.678 174.700 0.084 0.000 1.046 358 T CA 0.375 62.508 62.100 0.055 0.000 1.139 358 T CB -0.218 68.682 68.868 0.053 0.000 0.871 358 T HN 0.058 nan 8.240 nan 0.000 0.454 359 L N 1.418 122.681 121.223 0.068 0.000 2.017 359 L HA -0.072 4.268 4.340 0.000 0.000 0.208 359 L C 2.439 179.354 176.870 0.075 0.000 1.073 359 L CA 1.770 56.676 54.840 0.109 0.000 0.745 359 L CB -0.865 41.290 42.059 0.160 0.000 0.894 359 L HN 0.253 nan 8.230 nan 0.000 0.432 360 Q N -1.438 118.304 119.800 -0.097 0.000 2.084 360 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 360 Q C 1.983 177.947 176.000 -0.059 0.000 0.978 360 Q CA 2.184 57.868 55.803 -0.198 0.000 0.844 360 Q CB -0.428 28.079 28.738 -0.386 0.000 0.898 360 Q HN 0.522 nan 8.270 nan 0.000 0.426 361 T N 0.306 114.850 114.554 -0.017 0.000 2.746 361 T HA -0.192 4.158 4.350 0.000 0.000 0.267 361 T C 1.471 176.205 174.700 0.057 0.000 1.039 361 T CA 1.242 63.351 62.100 0.015 0.000 1.142 361 T CB -0.428 68.455 68.868 0.025 0.000 0.866 361 T HN 0.358 nan 8.240 nan 0.000 0.444 362 Y N 1.468 121.777 120.300 0.014 0.000 2.181 362 Y HA -0.121 4.429 4.550 0.001 0.000 0.288 362 Y C 2.018 177.953 175.900 0.059 0.000 1.146 362 Y CA 1.066 59.195 58.100 0.048 0.000 1.164 362 Y CB -0.406 38.093 38.460 0.064 0.000 0.982 362 Y HN 0.156 nan 8.280 nan 0.000 0.515 363 I N 0.187 120.832 120.570 0.125 0.000 2.163 363 I HA -0.376 3.794 4.170 0.000 0.000 0.243 363 I C 2.885 178.985 176.117 -0.029 0.000 1.085 363 I CA 1.836 63.165 61.300 0.048 0.000 1.347 363 I CB -0.745 37.286 38.000 0.051 0.000 1.044 363 I HN 0.256 nan 8.210 nan 0.000 0.408 364 R N -0.288 120.192 120.500 -0.033 0.000 2.115 364 R HA -0.147 4.193 4.340 0.000 0.000 0.230 364 R C 1.957 178.226 176.300 -0.052 0.000 1.111 364 R CA 1.955 58.035 56.100 -0.034 0.000 0.976 364 R CB -2.048 28.234 30.300 -0.030 0.000 0.870 364 R HN 0.518 nan 8.270 nan 0.000 0.445 365 C N -1.133 118.111 119.300 -0.094 0.000 2.611 365 C HA 0.341 4.801 4.460 0.000 0.000 0.282 365 C C 1.946 176.841 174.990 -0.159 0.000 1.321 365 C CA 0.140 59.096 59.018 -0.103 0.000 1.747 365 C CB 0.047 27.737 27.740 -0.082 0.000 2.124 365 C HN 0.587 nan 8.230 nan 0.000 0.531 366 R N -0.951 119.367 120.500 -0.305 0.000 2.544 366 R HA 0.166 4.506 4.340 0.000 0.000 0.303 366 R C -0.248 175.930 176.300 -0.203 0.000 0.939 366 R CA -0.000 55.883 56.100 -0.361 0.000 1.102 366 R CB -0.201 29.642 30.300 -0.762 0.000 1.440 366 R HN 0.564 nan 8.270 nan 0.000 0.532 367 H N 3.252 122.181 119.070 -0.234 0.000 2.623 367 H HA 0.265 4.821 4.556 0.000 0.000 0.299 367 H C -2.173 173.132 175.328 -0.039 0.000 1.052 367 H CA -1.859 54.122 56.048 -0.112 0.000 1.231 367 H CB 1.346 30.979 29.762 -0.215 0.000 1.389 367 H HN -0.134 nan 8.280 nan 0.000 0.469 368 P HA 0.084 nan 4.420 nan 0.000 0.271 368 P C -2.704 174.695 177.300 0.165 0.000 1.216 368 P CA -1.497 61.675 63.100 0.121 0.000 0.776 368 P CB 0.561 32.306 31.700 0.074 0.000 0.881 369 P HA 0.053 nan 4.420 nan 0.000 0.267 369 P C -1.346 175.999 177.300 0.074 0.000 1.200 369 P CA -0.688 62.460 63.100 0.081 0.000 0.772 369 P CB -0.613 31.117 31.700 0.049 0.000 0.855 370 P HA 0.020 nan 4.420 nan 0.000 0.235 370 P C 1.497 178.852 177.300 0.091 0.000 1.177 370 P CA 0.736 63.872 63.100 0.059 0.000 0.785 370 P CB -0.203 31.513 31.700 0.026 0.000 0.885 371 G N 1.603 110.477 108.800 0.123 0.000 2.499 371 G HA2 -0.247 3.713 3.960 0.000 0.000 0.221 371 G HA3 -0.247 3.713 3.960 0.000 0.000 0.221 371 G C 1.515 176.373 174.900 -0.069 0.000 1.109 371 G CA 1.150 46.324 45.100 0.123 0.000 0.749 371 G HN 0.496 nan 8.290 nan 0.000 0.568 372 S N -0.537 115.125 115.700 -0.063 0.000 2.631 372 S HA 0.093 4.563 4.470 0.000 0.000 0.217 372 S C 0.738 175.295 174.600 -0.071 0.000 0.958 372 S CA -0.428 57.639 58.200 -0.221 0.000 0.920 372 S CB -0.212 62.942 63.200 -0.076 0.000 0.776 372 S HN 0.471 nan 8.310 nan 0.000 0.517 373 H N 2.360 121.382 119.070 -0.081 0.000 3.026 373 H HA 0.246 4.803 4.556 0.000 0.000 0.289 373 H C 0.531 175.833 175.328 -0.044 0.000 1.022 373 H CA 0.743 56.765 56.048 -0.043 0.000 1.477 373 H CB -0.128 29.620 29.762 -0.024 0.000 1.510 373 H HN 0.353 nan 8.280 nan 0.000 0.535 374 Q N 2.667 122.157 119.800 -0.517 0.000 2.435 374 Q HA -0.248 4.092 4.340 0.000 0.000 0.286 374 Q C 0.886 176.771 176.000 -0.191 0.000 1.229 374 Q CA 0.539 56.116 55.803 -0.377 0.000 0.884 374 Q CB -0.779 27.645 28.738 -0.524 0.000 1.245 374 Q HN 0.693 nan 8.270 nan 0.000 0.488 375 L N -0.883 120.257 121.223 -0.138 0.000 2.056 375 L HA -0.140 4.200 4.340 0.000 0.000 0.207 375 L C 1.712 178.558 176.870 -0.039 0.000 1.078 375 L CA 2.351 57.120 54.840 -0.119 0.000 0.749 375 L CB -0.527 41.408 42.059 -0.207 0.000 0.901 375 L HN 0.509 nan 8.230 nan 0.000 0.433 376 Y N 0.485 120.723 120.300 -0.102 0.000 2.128 376 Y HA -0.284 4.266 4.550 0.000 0.000 0.284 376 Y C 2.406 178.272 175.900 -0.057 0.000 1.154 376 Y CA 2.018 60.081 58.100 -0.062 0.000 1.149 376 Y CB -0.778 37.656 38.460 -0.043 0.000 0.976 376 Y HN 0.256 nan 8.280 nan 0.000 0.505 377 A N 0.133 122.889 122.820 -0.108 0.000 1.933 377 A HA -0.187 4.133 4.320 0.000 0.000 0.218 377 A C 2.203 179.677 177.584 -0.182 0.000 1.175 377 A CA 1.915 53.844 52.037 -0.180 0.000 0.628 377 A CB -0.546 18.409 19.000 -0.076 0.000 0.814 377 A HN 0.547 nan 8.150 nan 0.000 0.444 378 K N -0.844 119.470 120.400 -0.142 0.000 2.148 378 K HA -0.011 4.309 4.320 0.000 0.000 0.204 378 K C 1.984 178.508 176.600 -0.125 0.000 1.050 378 K CA 1.514 57.731 56.287 -0.118 0.000 0.942 378 K CB -0.259 32.181 32.500 -0.100 0.000 0.724 378 K HN 0.511 nan 8.250 nan 0.000 0.446 379 M N 0.356 119.863 119.600 -0.154 0.000 2.175 379 M HA -0.117 4.364 4.480 0.000 0.000 0.264 379 M C 1.834 178.026 176.300 -0.181 0.000 1.063 379 M CA 1.075 56.289 55.300 -0.143 0.000 1.119 379 M CB -0.140 32.391 32.600 -0.114 0.000 1.377 379 M HN 0.047 nan 8.290 nan 0.000 0.415 380 I N 0.369 120.748 120.570 -0.318 0.000 2.315 380 I HA -0.227 3.943 4.170 0.000 0.000 0.248 380 I C 2.480 178.511 176.117 -0.144 0.000 1.117 380 I CA 1.503 62.631 61.300 -0.286 0.000 1.404 380 I CB -1.339 36.408 38.000 -0.422 0.000 1.071 380 I HN 0.333 nan 8.210 nan 0.000 0.419 381 Q N 1.445 121.171 119.800 -0.123 0.000 2.124 381 Q HA -0.188 4.153 4.340 0.000 0.000 0.202 381 Q C 2.080 178.077 176.000 -0.004 0.000 0.977 381 Q CA 1.686 57.453 55.803 -0.059 0.000 0.850 381 Q CB -0.084 28.620 28.738 -0.056 0.000 0.901 381 Q HN 0.188 nan 8.270 nan 0.000 0.429 382 K N 0.109 120.516 120.400 0.012 0.000 2.097 382 K HA -0.080 4.240 4.320 0.000 0.000 0.206 382 K C 2.092 178.794 176.600 0.170 0.000 1.049 382 K CA 1.072 57.447 56.287 0.146 0.000 0.933 382 K CB -0.478 32.081 32.500 0.099 0.000 0.717 382 K HN 0.339 nan 8.250 nan 0.000 0.442 383 L N 0.430 121.684 121.223 0.053 0.000 2.079 383 L HA -0.190 4.150 4.340 0.000 0.000 0.210 383 L C 2.529 179.390 176.870 -0.014 0.000 1.081 383 L CA 1.217 56.062 54.840 0.009 0.000 0.752 383 L CB -0.634 41.411 42.059 -0.023 0.000 0.896 383 L HN 0.105 nan 8.230 nan 0.000 0.433 384 A N 0.029 122.841 122.820 -0.012 0.000 1.898 384 A HA -0.216 4.104 4.320 0.000 0.000 0.216 384 A C 1.911 179.486 177.584 -0.016 0.000 1.181 384 A CA 1.853 53.880 52.037 -0.018 0.000 0.620 384 A CB -0.487 18.502 19.000 -0.018 0.000 0.819 384 A HN 0.353 nan 8.150 nan 0.000 0.442 385 D N 0.305 120.717 120.400 0.021 0.000 2.133 385 D HA -0.162 4.478 4.640 0.000 0.000 0.195 385 D C 1.865 178.098 176.300 -0.110 0.000 0.997 385 D CA 1.206 55.217 54.000 0.018 0.000 0.840 385 D CB -0.497 40.411 40.800 0.181 0.000 0.947 385 D HN 0.454 nan 8.370 nan 0.000 0.452 386 L N 0.536 121.658 121.223 -0.168 0.000 2.127 386 L HA -0.161 4.180 4.340 0.000 0.000 0.211 386 L C 2.520 179.282 176.870 -0.181 0.000 1.089 386 L CA 0.895 55.561 54.840 -0.290 0.000 0.757 386 L CB -0.193 41.715 42.059 -0.252 0.000 0.899 386 L HN -0.059 nan 8.230 nan 0.000 0.434 387 R N -0.284 120.151 120.500 -0.108 0.000 2.081 387 R HA -0.081 4.259 4.340 0.000 0.000 0.235 387 R C 2.412 178.665 176.300 -0.078 0.000 1.131 387 R CA 1.573 57.625 56.100 -0.080 0.000 0.960 387 R CB -1.092 29.178 30.300 -0.051 0.000 0.856 387 R HN 0.347 nan 8.270 nan 0.000 0.436 388 S N 1.603 117.258 115.700 -0.074 0.000 2.368 388 S HA -0.034 4.436 4.470 0.000 0.000 0.224 388 S C 2.204 176.757 174.600 -0.078 0.000 1.029 388 S CA 0.855 59.018 58.200 -0.061 0.000 0.988 388 S CB -0.292 62.881 63.200 -0.044 0.000 0.838 388 S HN 0.175 nan 8.310 nan 0.000 0.462 389 L N 2.036 123.185 121.223 -0.124 0.000 2.042 389 L HA -0.181 4.159 4.340 0.000 0.000 0.210 389 L C 2.673 179.468 176.870 -0.124 0.000 1.076 389 L CA 1.242 55.993 54.840 -0.148 0.000 0.749 389 L CB -0.748 41.151 42.059 -0.267 0.000 0.893 389 L HN 0.331 nan 8.230 nan 0.000 0.432 390 N N 0.525 119.141 118.700 -0.140 0.000 2.043 390 N HA -0.235 4.505 4.740 0.000 0.000 0.193 390 N C 1.709 177.179 175.510 -0.066 0.000 1.037 390 N CA 1.870 54.848 53.050 -0.120 0.000 0.851 390 N CB -0.075 38.340 38.487 -0.121 0.000 1.027 390 N HN 0.355 nan 8.380 nan 0.000 0.422 391 E N -0.075 120.090 120.200 -0.058 0.000 2.049 391 E HA -0.243 4.107 4.350 0.000 0.000 0.198 391 E C 1.791 178.371 176.600 -0.034 0.000 1.007 391 E CA 1.408 57.783 56.400 -0.041 0.000 0.809 391 E CB -0.174 29.504 29.700 -0.036 0.000 0.749 391 E HN 0.427 nan 8.360 nan 0.000 0.450 392 E N 0.475 120.656 120.200 -0.032 0.000 2.077 392 E HA -0.220 4.130 4.350 0.000 0.000 0.193 392 E C 1.976 178.564 176.600 -0.019 0.000 0.989 392 E CA 1.308 57.695 56.400 -0.021 0.000 0.800 392 E CB -0.277 29.414 29.700 -0.016 0.000 0.746 392 E HN 0.341 nan 8.360 nan 0.000 0.452 393 H N -0.383 118.620 119.070 -0.112 0.000 2.352 393 H HA -0.073 4.484 4.556 0.000 0.000 0.299 393 H C 1.913 177.212 175.328 -0.049 0.000 1.097 393 H CA 1.791 57.756 56.048 -0.138 0.000 1.311 393 H CB 0.068 29.656 29.762 -0.290 0.000 1.377 393 H HN 0.173 nan 8.280 nan 0.000 0.504 394 S N 0.468 116.091 115.700 -0.128 0.000 2.359 394 S HA -0.123 4.347 4.470 0.000 0.000 0.224 394 S C 2.122 176.693 174.600 -0.048 0.000 1.035 394 S CA 1.282 59.425 58.200 -0.095 0.000 1.018 394 S CB -0.046 63.129 63.200 -0.041 0.000 0.876 394 S HN 0.439 nan 8.310 nan 0.000 0.448 395 K N 0.878 121.250 120.400 -0.046 0.000 2.009 395 K HA -0.153 4.167 4.320 0.000 0.000 0.210 395 K C 2.518 179.092 176.600 -0.043 0.000 1.049 395 K CA 1.575 57.840 56.287 -0.037 0.000 0.929 395 K CB -0.197 32.284 32.500 -0.031 0.000 0.714 395 K HN 0.418 nan 8.250 nan 0.000 0.440 396 Q N -0.757 119.023 119.800 -0.034 0.000 2.079 396 Q HA -0.192 4.149 4.340 0.000 0.000 0.200 396 Q C 2.003 177.954 176.000 -0.081 0.000 0.974 396 Q CA 1.471 57.264 55.803 -0.016 0.000 0.840 396 Q CB -0.218 28.613 28.738 0.155 0.000 0.898 396 Q HN 0.379 nan 8.270 nan 0.000 0.430 397 Y N 1.670 121.834 120.300 -0.227 0.000 2.165 397 Y HA -0.280 4.270 4.550 0.000 0.000 0.286 397 Y C 2.486 178.332 175.900 -0.091 0.000 1.155 397 Y CA 1.817 59.789 58.100 -0.213 0.000 1.164 397 Y CB -0.061 38.173 38.460 -0.376 0.000 0.978 397 Y HN -0.079 nan 8.280 nan 0.000 0.513 398 R N -0.170 120.321 120.500 -0.014 0.000 2.094 398 R HA -0.222 4.118 4.340 0.000 0.000 0.239 398 R C 2.750 178.988 176.300 -0.103 0.000 1.137 398 R CA 2.017 58.097 56.100 -0.033 0.000 0.943 398 R CB -0.715 29.589 30.300 0.007 0.000 0.850 398 R HN 0.472 nan 8.270 nan 0.000 0.433 399 S N 0.285 115.918 115.700 -0.112 0.000 2.356 399 S HA -0.164 4.307 4.470 0.000 0.000 0.223 399 S C 2.051 176.594 174.600 -0.095 0.000 1.032 399 S CA 1.319 59.460 58.200 -0.099 0.000 1.005 399 S CB -0.419 62.723 63.200 -0.098 0.000 0.867 399 S HN 0.456 nan 8.310 nan 0.000 0.449 400 L N 1.769 122.882 121.223 -0.184 0.000 1.990 400 L HA -0.147 4.193 4.340 0.000 0.000 0.213 400 L C 2.709 179.442 176.870 -0.227 0.000 1.072 400 L CA 2.245 56.951 54.840 -0.224 0.000 0.755 400 L CB -0.654 41.213 42.059 -0.320 0.000 0.889 400 L HN 0.668 nan 8.230 nan 0.000 0.432 401 S N -1.553 113.926 115.700 -0.369 0.000 2.461 401 S HA -0.182 4.288 4.470 0.000 0.000 0.228 401 S C 1.944 176.482 174.600 -0.102 0.000 1.005 401 S CA 0.568 58.568 58.200 -0.333 0.000 0.942 401 S CB -0.902 61.909 63.200 -0.648 0.000 0.776 401 S HN 0.513 nan 8.310 nan 0.000 0.514 402 F N 3.126 122.968 119.950 -0.179 0.000 2.161 402 F HA 0.006 4.534 4.527 0.000 0.000 0.300 402 F C 1.902 177.649 175.800 -0.088 0.000 1.089 402 F CA 1.393 59.329 58.000 -0.106 0.000 1.282 402 F CB -0.724 38.224 39.000 -0.088 0.000 1.010 402 F HN 0.459 nan 8.300 nan 0.000 0.485 403 Q N 1.545 121.343 119.800 -0.004 0.000 2.286 403 Q HA 0.137 4.478 4.340 0.000 0.000 0.265 403 Q C -2.124 173.806 176.000 -0.117 0.000 1.080 403 Q CA -1.274 54.484 55.803 -0.074 0.000 0.906 403 Q CB -0.491 28.234 28.738 -0.022 0.000 1.227 403 Q HN 0.173 nan 8.270 nan 0.000 0.409 404 P HA -0.209 nan 4.420 nan 0.000 0.221 404 P C 0.670 177.919 177.300 -0.084 0.000 1.145 404 P CA 1.609 64.633 63.100 -0.128 0.000 0.795 404 P CB 0.353 31.970 31.700 -0.138 0.000 0.775 405 E N -1.408 118.750 120.200 -0.070 0.000 2.285 405 E HA -0.075 4.275 4.350 0.000 0.000 0.194 405 E C 1.520 178.092 176.600 -0.046 0.000 0.997 405 E CA 0.600 56.970 56.400 -0.050 0.000 0.845 405 E CB -0.731 28.945 29.700 -0.040 0.000 0.782 405 E HN 0.158 nan 8.360 nan 0.000 0.491 406 N N 0.818 119.483 118.700 -0.058 0.000 2.207 406 N HA -0.038 4.702 4.740 0.000 0.000 0.182 406 N C 1.777 177.251 175.510 -0.060 0.000 1.020 406 N CA 1.082 54.096 53.050 -0.061 0.000 0.858 406 N CB -0.358 38.078 38.487 -0.085 0.000 0.991 406 N HN 0.071 nan 8.380 nan 0.000 0.427 407 S N 0.928 116.583 115.700 -0.074 0.000 2.383 407 S HA 0.008 4.478 4.470 0.000 0.000 0.229 407 S C 1.890 176.470 174.600 -0.034 0.000 1.030 407 S CA 0.723 58.887 58.200 -0.060 0.000 1.002 407 S CB -0.140 63.017 63.200 -0.073 0.000 0.829 407 S HN 0.264 nan 8.310 nan 0.000 0.467 408 M N 0.542 120.119 119.600 -0.038 0.000 2.267 408 M HA -0.113 4.367 4.480 0.000 0.000 0.263 408 M C 1.272 177.560 176.300 -0.019 0.000 1.063 408 M CA 1.237 56.521 55.300 -0.028 0.000 1.090 408 M CB -0.091 32.492 32.600 -0.029 0.000 1.392 408 M HN 0.073 nan 8.290 nan 0.000 0.422 409 K N 0.125 120.514 120.400 -0.019 0.000 2.444 409 K HA 0.234 4.554 4.320 0.000 0.000 0.193 409 K C 0.646 177.239 176.600 -0.012 0.000 1.024 409 K CA 0.260 56.540 56.287 -0.012 0.000 1.077 409 K CB -0.088 32.407 32.500 -0.010 0.000 0.833 409 K HN 0.357 nan 8.250 nan 0.000 0.517 410 L N 0.829 122.049 121.223 -0.005 0.000 2.488 410 L HA 0.179 4.519 4.340 0.000 0.000 0.249 410 L C 1.042 177.900 176.870 -0.021 0.000 1.151 410 L CA -0.589 54.254 54.840 0.004 0.000 0.806 410 L CB 0.377 42.471 42.059 0.058 0.000 1.261 410 L HN -0.002 nan 8.230 nan 0.000 0.484 411 T N -3.949 110.580 114.554 -0.042 0.000 2.944 411 T HA 0.355 4.705 4.350 0.000 0.000 0.284 411 T C -2.117 172.554 174.700 -0.049 0.000 1.010 411 T CA -1.871 60.194 62.100 -0.058 0.000 1.025 411 T CB 1.674 70.484 68.868 -0.097 0.000 1.079 411 T HN 0.272 nan 8.240 nan 0.000 0.516 412 P HA -0.020 nan 4.420 nan 0.000 0.217 412 P C 1.584 178.846 177.300 -0.063 0.000 1.150 412 P CA 0.260 63.337 63.100 -0.039 0.000 0.832 412 P CB -0.002 31.679 31.700 -0.032 0.000 0.787 413 L N -0.708 120.458 121.223 -0.095 0.000 2.056 413 L HA -0.096 4.244 4.340 0.000 0.000 0.207 413 L C 2.161 178.899 176.870 -0.220 0.000 1.078 413 L CA 1.670 56.428 54.840 -0.137 0.000 0.749 413 L CB -1.078 40.894 42.059 -0.145 0.000 0.901 413 L HN -0.209 nan 8.230 nan 0.000 0.433 414 V N -0.332 119.430 119.914 -0.254 0.000 2.343 414 V HA -0.311 3.809 4.120 0.000 0.000 0.247 414 V C 2.541 178.527 176.094 -0.179 0.000 1.051 414 V CA 2.030 64.099 62.300 -0.384 0.000 1.036 414 V CB -0.548 31.127 31.823 -0.247 0.000 0.654 414 V HN 0.422 nan 8.190 nan 0.000 0.451 415 L N -0.387 120.822 121.223 -0.023 0.000 2.017 415 L HA -0.215 4.125 4.340 0.000 0.000 0.208 415 L C 2.614 179.507 176.870 0.039 0.000 1.073 415 L CA 1.971 56.859 54.840 0.080 0.000 0.745 415 L CB -0.621 41.477 42.059 0.065 0.000 0.894 415 L HN 0.385 nan 8.230 nan 0.000 0.432 416 E N -0.082 120.104 120.200 -0.022 0.000 2.038 416 E HA -0.222 4.128 4.350 0.000 0.000 0.195 416 E C 2.189 178.771 176.600 -0.029 0.000 1.000 416 E CA 1.895 58.282 56.400 -0.023 0.000 0.803 416 E CB 0.097 29.772 29.700 -0.042 0.000 0.750 416 E HN 0.262 nan 8.360 nan 0.000 0.448 417 V N 0.145 119.994 119.914 -0.109 0.000 2.283 417 V HA -0.189 3.931 4.120 0.000 0.000 0.243 417 V C 2.063 178.196 176.094 0.065 0.000 1.039 417 V CA 1.652 63.898 62.300 -0.089 0.000 1.016 417 V CB -0.516 31.158 31.823 -0.249 0.000 0.650 417 V HN 0.313 nan 8.190 nan 0.000 0.449 418 F N 0.235 120.083 119.950 -0.171 0.000 2.512 418 F HA 0.419 4.946 4.527 0.000 0.000 0.296 418 F C 1.265 176.968 175.800 -0.162 0.000 1.110 418 F CA 0.489 58.276 58.000 -0.354 0.000 1.446 418 F CB 0.288 38.720 39.000 -0.948 0.000 1.092 418 F HN 0.415 nan 8.300 nan 0.000 0.554 419 G N 1.071 109.995 108.800 0.206 0.000 2.465 419 G HA2 -0.074 3.886 3.960 0.000 0.000 0.681 419 G HA3 -0.074 3.886 3.960 0.000 0.000 0.681 419 G C -1.477 173.621 174.900 0.329 0.000 1.340 419 G CA -0.846 44.421 45.100 0.279 0.000 0.884 419 G HN 0.103 nan 8.290 nan 0.000 0.650 420 N N -0.436 118.380 118.700 0.193 0.000 2.651 420 N HA 0.498 5.238 4.740 0.000 0.000 0.277 420 N C 0.070 175.633 175.510 0.090 0.000 1.787 420 N CA 0.972 54.096 53.050 0.124 0.000 0.818 420 N CB 0.652 39.188 38.487 0.082 0.000 1.316 420 N HN 1.191 nan 8.380 nan 0.000 0.503 421 E N 1.300 121.568 120.200 0.113 0.000 2.069 421 E HA 0.407 4.757 4.350 0.000 0.000 0.254 421 E C 0.075 176.742 176.600 0.110 0.000 1.088 421 E CA -0.506 55.960 56.400 0.110 0.000 1.017 421 E CB -0.322 29.459 29.700 0.135 0.000 1.226 421 E HN 0.646 nan 8.360 nan 0.000 0.458 422 I N 0.000 120.576 120.570 0.011 0.000 2.984 422 I HA 0.000 4.170 4.170 0.000 0.000 0.288 422 I CA 0.000 61.224 61.300 -0.126 0.000 1.566 422 I CB 0.000 37.925 38.000 -0.125 0.000 1.214 422 I HN 0.000 nan 8.210 nan 0.000 0.494