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 1rkg_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 LVLEVFGNE 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 0.000 176.607 176.600 0.012 0.000 0.988 123 K CA 0.000 56.288 56.287 0.002 0.000 0.838 123 K CB 0.000 32.504 32.500 0.006 0.000 1.064 124 L N 3.170 124.407 121.223 0.023 0.000 2.410 124 L HA 0.310 4.650 4.340 0.001 0.000 0.273 124 L C 1.518 178.413 176.870 0.042 0.000 1.144 124 L CA -0.302 54.566 54.840 0.046 0.000 0.863 124 L CB 1.191 43.297 42.059 0.077 0.000 1.140 124 L HN 0.949 nan 8.230 nan 0.000 0.463 125 S N 1.529 117.253 115.700 0.040 0.000 2.589 125 S HA 0.023 4.494 4.470 0.001 0.000 0.265 125 S C 0.986 175.614 174.600 0.047 0.000 1.342 125 S CA -0.574 57.647 58.200 0.035 0.000 1.005 125 S CB 1.214 64.430 63.200 0.027 0.000 0.909 125 S HN 0.636 nan 8.310 nan 0.000 0.555 126 E N 0.710 120.932 120.200 0.037 0.000 2.118 126 E HA -0.172 4.179 4.350 0.001 0.000 0.195 126 E C 1.890 178.530 176.600 0.066 0.000 0.992 126 E CA 1.719 58.146 56.400 0.045 0.000 0.804 126 E CB -0.469 29.243 29.700 0.021 0.000 0.741 126 E HN 0.896 nan 8.360 nan 0.000 0.458 127 E N -0.071 120.159 120.200 0.050 0.000 2.072 127 E HA -0.210 4.141 4.350 0.001 0.000 0.191 127 E C 1.993 178.666 176.600 0.122 0.000 0.985 127 E CA 1.118 57.561 56.400 0.072 0.000 0.801 127 E CB 0.011 29.733 29.700 0.038 0.000 0.750 127 E HN 0.329 nan 8.360 nan 0.000 0.452 128 Q N -0.045 119.808 119.800 0.088 0.000 2.167 128 Q HA -0.183 4.158 4.340 0.001 0.000 0.202 128 Q C 2.257 178.317 176.000 0.101 0.000 0.970 128 Q CA 1.368 57.223 55.803 0.087 0.000 0.855 128 Q CB -0.008 28.775 28.738 0.076 0.000 0.911 128 Q HN 0.393 nan 8.270 nan 0.000 0.438 129 Q N -0.533 119.333 119.800 0.110 0.000 2.119 129 Q HA -0.213 4.127 4.340 0.001 0.000 0.201 129 Q C 1.879 177.945 176.000 0.110 0.000 0.972 129 Q CA 1.411 57.281 55.803 0.111 0.000 0.847 129 Q CB -0.138 28.662 28.738 0.103 0.000 0.903 129 Q HN 0.473 nan 8.270 nan 0.000 0.433 130 H N 0.785 119.873 119.070 0.030 0.000 2.321 130 H HA -0.093 4.463 4.556 0.000 0.000 0.300 130 H C 1.795 177.129 175.328 0.010 0.000 1.087 130 H CA 1.782 57.842 56.048 0.019 0.000 1.319 130 H CB -0.148 29.622 29.762 0.014 0.000 1.379 130 H HN 0.138 nan 8.280 nan 0.000 0.501 131 I N -0.038 120.531 120.570 -0.002 0.000 2.194 131 I HA -0.294 3.877 4.170 0.001 0.000 0.246 131 I C 2.266 178.324 176.117 -0.098 0.000 1.093 131 I CA 1.557 62.816 61.300 -0.068 0.000 1.355 131 I CB -0.273 37.736 38.000 0.015 0.000 1.046 131 I HN 0.331 nan 8.210 nan 0.000 0.413 132 I N 0.462 121.004 120.570 -0.047 0.000 2.252 132 I HA -0.262 3.908 4.170 0.001 0.000 0.245 132 I C 2.788 178.866 176.117 -0.065 0.000 1.102 132 I CA 1.239 62.507 61.300 -0.052 0.000 1.385 132 I CB -0.482 37.507 38.000 -0.018 0.000 1.064 132 I HN 0.180 nan 8.210 nan 0.000 0.414 133 A N 1.001 123.782 122.820 -0.064 0.000 1.908 133 A HA -0.190 4.130 4.320 0.001 0.000 0.218 133 A C 2.295 179.814 177.584 -0.109 0.000 1.181 133 A CA 1.606 53.606 52.037 -0.061 0.000 0.627 133 A CB -0.825 18.148 19.000 -0.044 0.000 0.818 133 A HN 0.377 nan 8.150 nan 0.000 0.445 134 I N -0.539 119.909 120.570 -0.202 0.000 2.252 134 I HA -0.222 3.949 4.170 0.001 0.000 0.245 134 I C 2.325 178.352 176.117 -0.149 0.000 1.102 134 I CA 0.975 62.151 61.300 -0.206 0.000 1.385 134 I CB -0.155 37.657 38.000 -0.313 0.000 1.064 134 I HN 0.293 nan 8.210 nan 0.000 0.414 135 L N -0.240 120.904 121.223 -0.132 0.000 2.109 135 L HA -0.160 4.181 4.340 0.001 0.000 0.207 135 L C 2.449 179.330 176.870 0.018 0.000 1.086 135 L CA 0.953 55.749 54.840 -0.072 0.000 0.760 135 L CB -0.373 41.659 42.059 -0.045 0.000 0.910 135 L HN 0.251 nan 8.230 nan 0.000 0.437 136 L N -0.159 121.020 121.223 -0.073 0.000 1.989 136 L HA -0.278 4.062 4.340 0.001 0.000 0.211 136 L C 2.248 178.876 176.870 -0.404 0.000 1.071 136 L CA 1.770 56.481 54.840 -0.214 0.000 0.749 136 L CB -0.546 41.438 42.059 -0.126 0.000 0.890 136 L HN 0.304 nan 8.230 nan 0.000 0.431 137 D N -0.217 120.092 120.400 -0.151 0.000 2.117 137 D HA -0.186 4.454 4.640 0.001 0.000 0.197 137 D C 2.125 178.427 176.300 0.004 0.000 0.987 137 D CA 1.334 55.316 54.000 -0.031 0.000 0.829 137 D CB 0.134 40.941 40.800 0.011 0.000 0.961 137 D HN 0.278 nan 8.370 nan 0.000 0.460 138 A N -0.617 122.211 122.820 0.013 0.000 1.908 138 A HA -0.226 4.094 4.320 0.001 0.000 0.218 138 A C 2.142 179.900 177.584 0.291 0.000 1.181 138 A CA 2.067 54.158 52.037 0.090 0.000 0.627 138 A CB -1.093 17.860 19.000 -0.079 0.000 0.818 138 A HN 0.491 nan 8.150 nan 0.000 0.445 139 H N -0.756 118.438 119.070 0.206 0.000 2.357 139 H HA -0.102 4.454 4.556 0.001 0.000 0.301 139 H C 1.844 177.260 175.328 0.147 0.000 1.082 139 H CA 2.121 58.255 56.048 0.143 0.000 1.342 139 H CB -0.503 29.245 29.762 -0.024 0.000 1.389 139 H HN 0.754 nan 8.280 nan 0.000 0.511 140 H N -0.195 118.905 119.070 0.051 0.000 2.422 140 H HA -0.058 4.498 4.556 0.001 0.000 0.298 140 H C 1.717 177.036 175.328 -0.016 0.000 1.098 140 H CA 1.194 57.228 56.048 -0.023 0.000 1.315 140 H CB 0.225 30.005 29.762 0.030 0.000 1.382 140 H HN 0.311 nan 8.280 nan 0.000 0.523 141 K N 0.167 120.643 120.400 0.128 0.000 2.459 141 K HA -0.005 4.315 4.320 0.001 0.000 0.193 141 K C 1.170 177.805 176.600 0.058 0.000 1.030 141 K CA 1.318 57.653 56.287 0.081 0.000 1.026 141 K CB 0.535 33.077 32.500 0.070 0.000 0.809 141 K HN 0.377 nan 8.250 nan 0.000 0.504 142 T N -3.331 111.262 114.554 0.065 0.000 3.043 142 T HA 0.101 4.451 4.350 0.001 0.000 0.272 142 T C -0.492 174.239 174.700 0.053 0.000 0.990 142 T CA -0.436 61.696 62.100 0.053 0.000 0.897 142 T CB -0.051 68.888 68.868 0.118 0.000 1.111 142 T HN 0.036 nan 8.240 nan 0.000 0.529 143 Y N 2.244 122.452 120.300 -0.154 0.000 2.333 143 Y HA 0.517 5.068 4.550 0.001 0.000 0.324 143 Y C -1.537 174.276 175.900 -0.145 0.000 1.033 143 Y CA -1.789 56.217 58.100 -0.157 0.000 1.224 143 Y CB 1.344 39.548 38.460 -0.428 0.000 1.120 143 Y HN 0.063 nan 8.280 nan 0.000 0.457 144 D N 8.305 128.549 120.400 -0.259 0.000 2.380 144 D HA 0.288 4.929 4.640 0.001 0.000 0.230 144 D C -2.036 173.905 176.300 -0.599 0.000 1.154 144 D CA -2.577 51.265 54.000 -0.264 0.000 0.859 144 D CB 1.723 42.419 40.800 -0.173 0.000 1.045 144 D HN 0.302 nan 8.370 nan 0.000 0.495 145 P HA -0.024 nan 4.420 nan 0.000 0.245 145 P C 0.831 177.701 177.300 -0.718 0.000 1.212 145 P CA 0.569 63.335 63.100 -0.556 0.000 0.774 145 P CB -0.010 31.633 31.700 -0.095 0.000 0.999 146 T N -5.917 108.305 114.554 -0.554 0.000 3.060 146 T HA 0.012 4.362 4.350 0.001 0.000 0.249 146 T C 0.639 175.148 174.700 -0.319 0.000 1.079 146 T CA -0.272 61.637 62.100 -0.320 0.000 1.013 146 T CB -1.093 67.678 68.868 -0.161 0.000 0.975 146 T HN 0.012 nan 8.240 nan 0.000 0.518 147 Y N 0.090 120.188 120.300 -0.337 0.000 3.825 147 Y HA -0.287 4.263 4.550 0.000 0.000 0.221 147 Y C 1.761 177.363 175.900 -0.498 0.000 1.195 147 Y CA -0.092 57.591 58.100 -0.695 0.000 1.699 147 Y CB -2.325 35.446 38.460 -1.148 0.000 1.531 147 Y HN 0.448 nan 8.280 nan 0.000 0.640 148 A N -0.196 122.514 122.820 -0.184 0.000 1.972 148 A HA -0.192 4.128 4.320 0.001 0.000 0.219 148 A C 1.957 179.469 177.584 -0.121 0.000 1.169 148 A CA 1.841 53.814 52.037 -0.107 0.000 0.635 148 A CB -0.237 18.723 19.000 -0.067 0.000 0.810 148 A HN 0.525 nan 8.150 nan 0.000 0.446 149 D N -0.793 119.530 120.400 -0.129 0.000 2.310 149 D HA -0.077 4.563 4.640 0.001 0.000 0.212 149 D C 1.167 177.102 176.300 -0.609 0.000 0.965 149 D CA 0.602 54.464 54.000 -0.229 0.000 0.879 149 D CB -0.315 40.391 40.800 -0.158 0.000 0.921 149 D HN 0.425 nan 8.370 nan 0.000 0.510 150 F N 1.386 120.710 119.950 -1.044 0.000 2.269 150 F HA -0.135 4.392 4.527 0.001 0.000 0.301 150 F C 2.830 177.962 175.800 -1.113 0.000 1.082 150 F CA 0.719 57.726 58.000 -1.655 0.000 1.360 150 F CB -1.191 36.968 39.000 -1.402 0.000 1.041 150 F HN 0.024 nan 8.300 nan 0.000 0.512 151 R N 0.283 120.577 120.500 -0.343 0.000 2.152 151 R HA -0.129 4.211 4.340 0.001 0.000 0.232 151 R C 1.594 177.860 176.300 -0.056 0.000 1.117 151 R CA 1.916 57.994 56.100 -0.037 0.000 0.981 151 R CB -1.484 28.835 30.300 0.033 0.000 0.870 151 R HN 0.267 nan 8.270 nan 0.000 0.451 152 D N -0.932 119.359 120.400 -0.182 0.000 2.349 152 D HA 0.118 4.758 4.640 0.001 0.000 0.215 152 D C -0.027 176.353 176.300 0.135 0.000 1.016 152 D CA -0.036 53.952 54.000 -0.021 0.000 0.870 152 D CB -0.114 40.688 40.800 0.003 0.000 0.917 152 D HN 0.562 nan 8.370 nan 0.000 0.524 153 F N 1.237 121.148 119.950 -0.065 0.000 2.444 153 F HA 0.204 4.731 4.527 0.001 0.000 0.331 153 F C 1.470 177.306 175.800 0.061 0.000 1.167 153 F CA -1.033 56.919 58.000 -0.079 0.000 1.262 153 F CB 0.639 39.474 39.000 -0.275 0.000 1.196 153 F HN -0.512 nan 8.300 nan 0.000 0.583 154 R N 2.233 122.882 120.500 0.249 0.000 2.583 154 R HA 0.046 4.386 4.340 0.001 0.000 0.274 154 R C -2.315 174.200 176.300 0.359 0.000 0.998 154 R CA -1.234 54.997 56.100 0.218 0.000 1.081 154 R CB -0.360 30.019 30.300 0.132 0.000 0.940 154 R HN 0.227 nan 8.270 nan 0.000 0.413 155 P HA 0.040 nan 4.420 nan 0.000 0.269 155 P C -2.463 174.912 177.300 0.126 0.000 1.209 155 P CA -1.306 61.926 63.100 0.219 0.000 0.776 155 P CB 0.062 31.835 31.700 0.122 0.000 0.876 156 P HA 0.069 nan 4.420 nan 0.000 0.271 156 P C -0.643 176.653 177.300 -0.007 0.000 1.216 156 P CA 0.243 63.264 63.100 -0.132 0.000 0.771 156 P CB 0.411 31.946 31.700 -0.275 0.000 0.864 157 V N 5.281 125.217 119.914 0.037 0.000 2.443 157 V HA 0.396 4.517 4.120 0.001 0.000 0.293 157 V C 0.300 176.418 176.094 0.041 0.000 1.021 157 V CA -0.570 61.749 62.300 0.033 0.000 0.848 157 V CB 1.453 33.299 31.823 0.038 0.000 0.998 157 V HN 0.455 nan 8.190 nan 0.000 0.424 158 R N 5.928 126.446 120.500 0.029 0.000 2.371 158 R HA 0.653 4.993 4.340 0.001 0.000 0.312 158 R C -0.153 176.161 176.300 0.022 0.000 0.980 158 R CA -0.524 55.596 56.100 0.035 0.000 0.867 158 R CB 1.888 32.209 30.300 0.036 0.000 1.163 158 R HN 0.796 nan 8.270 nan 0.000 0.492 219 P HA 0.422 nan 4.420 nan 0.000 0.225 219 P C -0.135 177.164 177.300 -0.001 0.000 1.156 219 P CA 0.344 63.445 63.100 0.002 0.000 0.787 219 P CB 0.113 31.817 31.700 0.008 0.000 0.802 220 L N -0.021 121.204 121.223 0.003 0.000 3.418 220 L HA -0.173 4.168 4.340 0.001 0.000 0.493 220 L C 1.265 178.145 176.870 0.017 0.000 1.315 220 L CA 0.342 55.183 54.840 0.002 0.000 0.885 220 L CB -2.321 39.726 42.059 -0.020 0.000 1.727 220 L HN 0.216 nan 8.230 nan 0.000 0.837 221 S N -1.510 114.207 115.700 0.028 0.000 2.447 221 S HA -0.034 4.437 4.470 0.001 0.000 0.233 221 S C 1.476 176.111 174.600 0.058 0.000 1.006 221 S CA 0.799 59.022 58.200 0.038 0.000 0.957 221 S CB 0.079 63.301 63.200 0.037 0.000 0.773 221 S HN 0.534 nan 8.310 nan 0.000 0.507 222 M N 0.442 120.082 119.600 0.067 0.000 2.428 222 M HA 0.367 4.848 4.480 0.001 0.000 0.239 222 M C 1.518 177.869 176.300 0.085 0.000 1.121 222 M CA 0.031 55.391 55.300 0.101 0.000 1.019 222 M CB -0.558 32.112 32.600 0.118 0.000 1.485 222 M HN 0.364 nan 8.290 nan 0.000 0.484 223 L N 2.082 123.333 121.223 0.046 0.000 1.990 223 L HA -0.092 4.248 4.340 0.001 0.000 0.213 223 L C -0.845 176.035 176.870 0.017 0.000 1.072 223 L CA 2.573 57.425 54.840 0.019 0.000 0.755 223 L CB -1.790 40.266 42.059 -0.006 0.000 0.889 223 L HN 0.078 nan 8.230 nan 0.000 0.432 224 P HA -0.184 nan 4.420 nan 0.000 0.215 224 P C 1.318 178.632 177.300 0.023 0.000 1.157 224 P CA 1.742 64.859 63.100 0.028 0.000 0.868 224 P CB -0.123 31.610 31.700 0.055 0.000 0.788 225 H N -0.545 118.522 119.070 -0.005 0.000 2.321 225 H HA -0.042 4.514 4.556 0.001 0.000 0.300 225 H C 1.796 177.036 175.328 -0.146 0.000 1.087 225 H CA 1.529 57.575 56.048 -0.003 0.000 1.319 225 H CB -0.868 28.960 29.762 0.110 0.000 1.379 225 H HN -0.044 nan 8.280 nan 0.000 0.501 226 L N -0.508 120.642 121.223 -0.122 0.000 2.156 226 L HA -0.003 4.337 4.340 0.001 0.000 0.208 226 L C 2.759 179.467 176.870 -0.270 0.000 1.095 226 L CA 0.672 55.349 54.840 -0.271 0.000 0.770 226 L CB -0.556 41.411 42.059 -0.153 0.000 0.914 226 L HN 0.407 nan 8.230 nan 0.000 0.439 227 A N 0.155 122.874 122.820 -0.168 0.000 1.902 227 A HA -0.237 4.083 4.320 0.001 0.000 0.217 227 A C 1.898 179.318 177.584 -0.272 0.000 1.181 227 A CA 2.009 53.969 52.037 -0.128 0.000 0.623 227 A CB -0.450 18.517 19.000 -0.055 0.000 0.818 227 A HN 0.315 nan 8.150 nan 0.000 0.443 228 D N -0.629 119.513 120.400 -0.430 0.000 2.144 228 D HA -0.103 4.537 4.640 0.001 0.000 0.200 228 D C 1.824 177.416 176.300 -1.180 0.000 0.978 228 D CA 1.111 54.686 54.000 -0.707 0.000 0.833 228 D CB -0.311 40.060 40.800 -0.715 0.000 0.961 228 D HN 0.350 nan 8.370 nan 0.000 0.470 229 L N 0.452 120.944 121.223 -1.218 0.000 2.056 229 L HA -0.099 4.242 4.340 0.001 0.000 0.207 229 L C 2.143 178.715 176.870 -0.497 0.000 1.078 229 L CA 1.310 55.499 54.840 -1.086 0.000 0.749 229 L CB -0.573 40.989 42.059 -0.828 0.000 0.901 229 L HN -0.132 nan 8.230 nan 0.000 0.433 230 V N -1.029 118.668 119.914 -0.361 0.000 2.295 230 V HA -0.276 3.845 4.120 0.001 0.000 0.246 230 V C 2.759 178.781 176.094 -0.121 0.000 1.049 230 V CA 1.876 64.081 62.300 -0.158 0.000 1.024 230 V CB -0.758 31.040 31.823 -0.041 0.000 0.648 230 V HN 0.604 nan 8.190 nan 0.000 0.447 231 S N -1.350 114.248 115.700 -0.170 0.000 2.356 231 S HA -0.264 4.207 4.470 0.001 0.000 0.223 231 S C 1.990 176.527 174.600 -0.106 0.000 1.032 231 S CA 2.021 60.138 58.200 -0.138 0.000 1.005 231 S CB -0.469 62.643 63.200 -0.146 0.000 0.867 231 S HN 0.677 nan 8.310 nan 0.000 0.449 232 Y N 1.975 122.100 120.300 -0.291 0.000 2.151 232 Y HA -0.156 4.394 4.550 0.001 0.000 0.284 232 Y C 2.537 178.390 175.900 -0.078 0.000 1.166 232 Y CA 2.104 60.107 58.100 -0.162 0.000 1.163 232 Y CB -0.696 37.658 38.460 -0.176 0.000 0.974 232 Y HN 0.267 nan 8.280 nan 0.000 0.511 233 S N 0.434 116.138 115.700 0.008 0.000 2.383 233 S HA -0.140 4.330 4.470 0.001 0.000 0.227 233 S C 2.006 176.554 174.600 -0.085 0.000 1.026 233 S CA 1.401 59.591 58.200 -0.017 0.000 0.981 233 S CB -0.441 62.787 63.200 0.047 0.000 0.818 233 S HN 0.496 nan 8.310 nan 0.000 0.472 234 I N 1.758 122.267 120.570 -0.101 0.000 2.208 234 I HA -0.288 3.882 4.170 0.001 0.000 0.245 234 I C 2.696 178.737 176.117 -0.126 0.000 1.097 234 I CA 1.332 62.557 61.300 -0.124 0.000 1.363 234 I CB -0.430 37.463 38.000 -0.178 0.000 1.051 234 I HN 0.358 nan 8.210 nan 0.000 0.413 235 Q N 0.451 120.157 119.800 -0.155 0.000 2.096 235 Q HA -0.214 4.126 4.340 0.001 0.000 0.204 235 Q C 2.242 178.149 176.000 -0.155 0.000 0.982 235 Q CA 1.247 56.958 55.803 -0.154 0.000 0.850 235 Q CB -0.045 28.586 28.738 -0.177 0.000 0.901 235 Q HN 0.369 nan 8.270 nan 0.000 0.422 236 K N 0.129 120.399 120.400 -0.217 0.000 2.097 236 K HA -0.065 4.256 4.320 0.001 0.000 0.205 236 K C 2.122 178.712 176.600 -0.016 0.000 1.050 236 K CA 0.730 56.931 56.287 -0.144 0.000 0.938 236 K CB -0.539 31.843 32.500 -0.198 0.000 0.718 236 K HN 0.083 nan 8.250 nan 0.000 0.442 237 V N 1.915 121.817 119.914 -0.020 0.000 2.343 237 V HA -0.221 3.899 4.120 0.001 0.000 0.247 237 V C 2.337 178.448 176.094 0.029 0.000 1.051 237 V CA 1.441 63.758 62.300 0.027 0.000 1.036 237 V CB -0.424 31.392 31.823 -0.011 0.000 0.654 237 V HN 0.175 nan 8.190 nan 0.000 0.451 238 I N 0.686 121.238 120.570 -0.030 0.000 2.226 238 I HA -0.179 3.991 4.170 0.001 0.000 0.245 238 I C 2.566 178.652 176.117 -0.050 0.000 1.100 238 I CA 1.791 63.061 61.300 -0.050 0.000 1.374 238 I CB -0.873 37.099 38.000 -0.046 0.000 1.057 238 I HN 0.399 nan 8.210 nan 0.000 0.413 239 G N 0.238 109.027 108.800 -0.019 0.000 2.408 239 G HA2 -0.283 3.677 3.960 0.001 0.000 0.217 239 G HA3 -0.283 3.677 3.960 0.001 0.000 0.217 239 G C 1.589 176.497 174.900 0.013 0.000 1.150 239 G CA 0.336 45.431 45.100 -0.009 0.000 0.776 239 G HN 0.325 nan 8.290 nan 0.000 0.542 240 F N 2.427 122.320 119.950 -0.095 0.000 2.075 240 F HA 0.082 4.609 4.527 0.000 0.000 0.297 240 F C 2.786 178.466 175.800 -0.200 0.000 1.113 240 F CA 1.391 59.332 58.000 -0.099 0.000 1.218 240 F CB -0.378 38.593 39.000 -0.049 0.000 0.984 240 F HN 0.214 nan 8.300 nan 0.000 0.472 241 A N 0.468 123.124 122.820 -0.273 0.000 1.940 241 A HA -0.234 4.087 4.320 0.001 0.000 0.219 241 A C 2.271 179.305 177.584 -0.916 0.000 1.176 241 A CA 1.878 53.480 52.037 -0.724 0.000 0.631 241 A CB -0.762 17.788 19.000 -0.749 0.000 0.814 241 A HN 0.454 nan 8.150 nan 0.000 0.446 242 K N -1.050 119.076 120.400 -0.456 0.000 2.209 242 K HA -0.025 4.295 4.320 0.001 0.000 0.204 242 K C 1.661 178.188 176.600 -0.122 0.000 1.048 242 K CA 1.429 57.629 56.287 -0.146 0.000 0.940 242 K CB -0.218 32.257 32.500 -0.040 0.000 0.729 242 K HN 0.578 nan 8.250 nan 0.000 0.451 243 M N 0.589 120.037 119.600 -0.253 0.000 2.502 243 M HA 0.104 4.584 4.480 0.001 0.000 0.243 243 M C 0.377 176.504 176.300 -0.288 0.000 1.130 243 M CA 0.166 55.328 55.300 -0.229 0.000 1.055 243 M CB 0.155 32.617 32.600 -0.230 0.000 1.457 243 M HN -0.047 nan 8.290 nan 0.000 0.488 244 I N 2.768 123.104 120.570 -0.391 0.000 2.662 244 I HA 0.014 4.184 4.170 0.001 0.000 0.285 244 I C -2.029 174.037 176.117 -0.085 0.000 1.161 244 I CA -1.623 59.495 61.300 -0.302 0.000 1.415 244 I CB -0.141 37.673 38.000 -0.309 0.000 1.385 244 I HN -0.216 nan 8.210 nan 0.000 0.552 245 P HA -0.001 nan 4.420 nan 0.000 0.261 245 P C 0.844 178.170 177.300 0.043 0.000 1.183 245 P CA 0.824 63.927 63.100 0.005 0.000 0.761 245 P CB 0.589 32.298 31.700 0.015 0.000 0.785 246 G N 2.904 111.738 108.800 0.057 0.000 2.268 246 G HA2 -0.378 3.582 3.960 0.001 0.000 0.240 246 G HA3 -0.378 3.582 3.960 0.001 0.000 0.240 246 G C 0.892 175.835 174.900 0.071 0.000 1.010 246 G CA 0.167 45.299 45.100 0.052 0.000 0.618 246 G HN 0.497 nan 8.290 nan 0.000 0.516 247 F N 2.823 122.745 119.950 -0.047 0.000 2.171 247 F HA -0.045 4.483 4.527 0.000 0.000 0.300 247 F C 2.782 178.560 175.800 -0.038 0.000 1.090 247 F CA 2.274 60.245 58.000 -0.048 0.000 1.293 247 F CB -0.105 38.852 39.000 -0.072 0.000 1.013 247 F HN 0.374 nan 8.300 nan 0.000 0.486 248 R N -0.046 120.503 120.500 0.083 0.000 2.193 248 R HA -0.154 4.187 4.340 0.001 0.000 0.229 248 R C 1.008 177.270 176.300 -0.063 0.000 1.110 248 R CA 1.860 57.964 56.100 0.007 0.000 0.988 248 R CB -0.923 29.404 30.300 0.045 0.000 0.871 248 R HN 0.198 nan 8.270 nan 0.000 0.458 249 D N 0.885 121.246 120.400 -0.067 0.000 2.355 249 D HA 0.091 4.732 4.640 0.001 0.000 0.218 249 D C 0.610 176.843 176.300 -0.110 0.000 1.004 249 D CA 0.431 54.390 54.000 -0.068 0.000 0.880 249 D CB 0.087 40.862 40.800 -0.041 0.000 0.911 249 D HN 0.228 nan 8.370 nan 0.000 0.528 250 L N 0.891 121.998 121.223 -0.194 0.000 2.439 250 L HA 0.182 4.522 4.340 0.001 0.000 0.261 250 L C 1.188 177.939 176.870 -0.198 0.000 1.153 250 L CA -0.586 54.117 54.840 -0.227 0.000 0.808 250 L CB 0.763 42.589 42.059 -0.389 0.000 1.126 250 L HN -0.042 nan 8.230 nan 0.000 0.460 251 T N -2.346 112.117 114.554 -0.152 0.000 2.856 251 T HA 0.022 4.372 4.350 0.001 0.000 0.306 251 T C 1.254 175.871 174.700 -0.138 0.000 1.062 251 T CA -0.206 61.824 62.100 -0.116 0.000 1.083 251 T CB 1.036 69.855 68.868 -0.082 0.000 0.984 251 T HN 0.757 nan 8.240 nan 0.000 0.542 252 S N 0.505 116.148 115.700 -0.095 0.000 2.382 252 S HA -0.173 4.297 4.470 0.001 0.000 0.228 252 S C 1.383 175.942 174.600 -0.069 0.000 1.027 252 S CA 1.297 59.450 58.200 -0.079 0.000 0.991 252 S CB -0.772 62.401 63.200 -0.045 0.000 0.823 252 S HN 0.763 nan 8.310 nan 0.000 0.469 253 D N 2.029 122.393 120.400 -0.060 0.000 2.106 253 D HA -0.089 4.551 4.640 0.001 0.000 0.191 253 D C 1.649 177.916 176.300 -0.055 0.000 0.997 253 D CA 1.587 55.559 54.000 -0.047 0.000 0.834 253 D CB -0.480 40.296 40.800 -0.040 0.000 0.956 253 D HN 0.372 nan 8.370 nan 0.000 0.448 254 D N -0.192 120.158 120.400 -0.083 0.000 2.183 254 D HA -0.074 4.566 4.640 0.001 0.000 0.203 254 D C 2.107 178.338 176.300 -0.116 0.000 0.969 254 D CA 0.493 54.438 54.000 -0.091 0.000 0.842 254 D CB -0.155 40.578 40.800 -0.112 0.000 0.957 254 D HN 0.347 nan 8.370 nan 0.000 0.484 255 Q N 0.150 119.833 119.800 -0.196 0.000 2.061 255 Q HA -0.143 4.198 4.340 0.001 0.000 0.204 255 Q C 2.405 178.433 176.000 0.047 0.000 0.984 255 Q CA 0.963 56.656 55.803 -0.184 0.000 0.846 255 Q CB -0.051 28.546 28.738 -0.234 0.000 0.902 255 Q HN 0.347 nan 8.270 nan 0.000 0.421 256 I N -0.160 120.413 120.570 0.005 0.000 2.142 256 I HA -0.280 3.890 4.170 0.001 0.000 0.240 256 I C 2.277 178.406 176.117 0.019 0.000 1.078 256 I CA 0.880 62.190 61.300 0.017 0.000 1.343 256 I CB -0.334 37.663 38.000 -0.006 0.000 1.046 256 I HN 0.042 nan 8.210 nan 0.000 0.405 257 V N 1.113 121.031 119.914 0.007 0.000 2.282 257 V HA -0.317 3.803 4.120 0.001 0.000 0.249 257 V C 2.381 178.495 176.094 0.033 0.000 1.057 257 V CA 1.955 64.261 62.300 0.011 0.000 1.032 257 V CB -0.526 31.297 31.823 0.000 0.000 0.645 257 V HN 0.367 nan 8.190 nan 0.000 0.447 258 L N -1.244 120.015 121.223 0.060 0.000 2.056 258 L HA -0.171 4.169 4.340 0.001 0.000 0.207 258 L C 2.379 179.310 176.870 0.100 0.000 1.078 258 L CA 1.455 56.356 54.840 0.101 0.000 0.749 258 L CB -0.448 41.720 42.059 0.181 0.000 0.901 258 L HN 0.294 nan 8.230 nan 0.000 0.433 259 L N -0.297 120.994 121.223 0.114 0.000 2.072 259 L HA -0.192 4.148 4.340 0.001 0.000 0.205 259 L C 2.713 179.582 176.870 -0.002 0.000 1.079 259 L CA 1.145 56.020 54.840 0.058 0.000 0.752 259 L CB -0.378 41.722 42.059 0.068 0.000 0.906 259 L HN 0.209 nan 8.230 nan 0.000 0.436 260 K N 0.010 120.404 120.400 -0.009 0.000 2.063 260 K HA -0.200 4.120 4.320 0.001 0.000 0.208 260 K C 2.242 178.842 176.600 -0.000 0.000 1.048 260 K CA 1.881 58.144 56.287 -0.041 0.000 0.928 260 K CB -0.011 32.470 32.500 -0.032 0.000 0.713 260 K HN 0.389 nan 8.250 nan 0.000 0.442 261 S N -0.287 115.426 115.700 0.022 0.000 2.436 261 S HA -0.076 4.394 4.470 0.001 0.000 0.228 261 S C 1.934 176.554 174.600 0.033 0.000 1.014 261 S CA 1.065 59.286 58.200 0.035 0.000 0.950 261 S CB 0.014 63.231 63.200 0.029 0.000 0.784 261 S HN 0.405 nan 8.310 nan 0.000 0.504 262 S N 1.290 117.005 115.700 0.026 0.000 2.503 262 S HA 0.482 4.952 4.470 0.001 0.000 0.215 262 S C 1.954 176.556 174.600 0.003 0.000 1.003 262 S CA 0.253 58.461 58.200 0.013 0.000 0.910 262 S CB -0.326 62.887 63.200 0.022 0.000 0.790 262 S HN 0.634 nan 8.310 nan 0.000 0.514 263 A N 2.396 125.219 122.820 0.005 0.000 1.892 263 A HA -0.058 4.262 4.320 0.001 0.000 0.218 263 A C 2.107 179.700 177.584 0.015 0.000 1.188 263 A CA 1.802 53.830 52.037 -0.014 0.000 0.631 263 A CB -0.957 17.988 19.000 -0.092 0.000 0.822 263 A HN 0.535 nan 8.150 nan 0.000 0.447 264 I N 0.241 120.854 120.570 0.071 0.000 2.286 264 I HA -0.193 3.977 4.170 0.001 0.000 0.248 264 I C 2.171 178.203 176.117 -0.142 0.000 1.115 264 I CA 1.758 63.015 61.300 -0.071 0.000 1.392 264 I CB -0.445 37.374 38.000 -0.302 0.000 1.065 264 I HN 0.480 nan 8.210 nan 0.000 0.418 265 E N -0.553 119.582 120.200 -0.108 0.000 2.072 265 E HA -0.162 4.188 4.350 0.001 0.000 0.191 265 E C 2.226 178.774 176.600 -0.086 0.000 0.985 265 E CA 1.577 57.899 56.400 -0.130 0.000 0.801 265 E CB -0.177 29.465 29.700 -0.098 0.000 0.750 265 E HN 0.365 nan 8.360 nan 0.000 0.452 266 V N 1.486 121.368 119.914 -0.054 0.000 2.515 266 V HA -0.216 3.905 4.120 0.001 0.000 0.250 266 V C 2.205 178.286 176.094 -0.022 0.000 1.058 266 V CA 1.257 63.528 62.300 -0.049 0.000 1.064 266 V CB -0.412 31.382 31.823 -0.049 0.000 0.675 266 V HN 0.248 nan 8.190 nan 0.000 0.461 267 I N -0.578 119.979 120.570 -0.021 0.000 2.179 267 I HA -0.308 3.862 4.170 0.001 0.000 0.242 267 I C 2.537 178.672 176.117 0.030 0.000 1.088 267 I CA 1.888 63.192 61.300 0.006 0.000 1.357 267 I CB -0.293 37.683 38.000 -0.041 0.000 1.051 267 I HN 0.264 nan 8.210 nan 0.000 0.409 268 M N 0.013 119.595 119.600 -0.029 0.000 2.117 268 M HA -0.232 4.249 4.480 0.001 0.000 0.262 268 M C 2.352 178.778 176.300 0.209 0.000 1.065 268 M CA 1.917 57.231 55.300 0.023 0.000 1.114 268 M CB -0.350 32.144 32.600 -0.176 0.000 1.361 268 M HN 0.226 nan 8.290 nan 0.000 0.408 269 L N -0.042 121.277 121.223 0.160 0.000 1.994 269 L HA -0.222 4.118 4.340 0.001 0.000 0.208 269 L C 2.787 179.811 176.870 0.257 0.000 1.071 269 L CA 1.511 56.487 54.840 0.228 0.000 0.745 269 L CB -0.703 41.391 42.059 0.058 0.000 0.892 269 L HN 0.373 nan 8.230 nan 0.000 0.431 270 R N 0.025 120.631 120.500 0.176 0.000 2.148 270 R HA -0.108 4.232 4.340 0.001 0.000 0.227 270 R C 2.187 178.729 176.300 0.404 0.000 1.103 270 R CA 1.476 57.731 56.100 0.258 0.000 0.983 270 R CB -0.779 29.663 30.300 0.237 0.000 0.874 270 R HN 0.392 nan 8.270 nan 0.000 0.451 271 S N 0.682 116.628 115.700 0.409 0.000 2.474 271 S HA -0.161 4.309 4.470 0.001 0.000 0.235 271 S C 1.713 176.686 174.600 0.622 0.000 0.997 271 S CA 0.989 59.513 58.200 0.540 0.000 0.949 271 S CB -0.623 62.820 63.200 0.404 0.000 0.766 271 S HN 0.520 nan 8.310 nan 0.000 0.517 272 N N 1.309 120.272 118.700 0.438 0.000 2.289 272 N HA -0.209 4.531 4.740 0.001 0.000 0.184 272 N C 1.959 177.613 175.510 0.241 0.000 1.016 272 N CA 1.246 54.479 53.050 0.305 0.000 0.872 272 N CB -0.244 38.347 38.487 0.173 0.000 0.973 272 N HN 0.729 nan 8.380 nan 0.000 0.433 273 Q N 0.462 120.371 119.800 0.182 0.000 2.170 273 Q HA -0.103 4.237 4.340 0.001 0.000 0.203 273 Q C 1.874 178.058 176.000 0.306 0.000 0.976 273 Q CA 1.786 57.651 55.803 0.103 0.000 0.858 273 Q CB 0.041 28.719 28.738 -0.100 0.000 0.907 273 Q HN 0.425 nan 8.270 nan 0.000 0.433 274 S N -1.024 114.963 115.700 0.480 0.000 2.478 274 S HA 0.022 4.493 4.470 0.001 0.000 0.222 274 S C 0.449 175.241 174.600 0.320 0.000 1.008 274 S CA -0.588 57.873 58.200 0.434 0.000 0.928 274 S CB -0.201 63.248 63.200 0.415 0.000 0.781 274 S HN 0.340 nan 8.310 nan 0.000 0.518 275 F N 3.298 123.335 119.950 0.145 0.000 2.572 275 F HA 0.446 4.973 4.527 0.000 0.000 0.370 275 F C 0.408 176.143 175.800 -0.108 0.000 1.103 275 F CA 0.470 58.367 58.000 -0.172 0.000 1.286 275 F CB 0.941 39.750 39.000 -0.319 0.000 1.105 275 F HN 0.083 nan 8.300 nan 0.000 0.583 276 T N 7.083 121.116 114.554 -0.868 0.000 2.879 276 T HA 0.297 4.648 4.350 0.001 0.000 0.290 276 T C 0.702 174.920 174.700 -0.803 0.000 0.993 276 T CA -0.764 60.991 62.100 -0.574 0.000 0.975 276 T CB 0.953 69.642 68.868 -0.298 0.000 0.981 276 T HN 0.759 nan 8.240 nan 0.000 0.439 277 M N 2.609 121.969 119.600 -0.401 0.000 2.630 277 M HA 0.032 4.512 4.480 0.001 0.000 0.254 277 M C 1.112 177.301 176.300 -0.185 0.000 1.092 277 M CA 0.591 55.752 55.300 -0.232 0.000 1.087 277 M CB -0.128 32.452 32.600 -0.033 0.000 1.453 277 M HN 0.617 nan 8.290 nan 0.000 0.509 278 D N 1.812 122.098 120.400 -0.190 0.000 2.116 278 D HA -0.175 4.465 4.640 0.001 0.000 0.193 278 D C 0.959 177.181 176.300 -0.131 0.000 0.998 278 D CA 1.609 55.530 54.000 -0.131 0.000 0.836 278 D CB -0.129 40.599 40.800 -0.119 0.000 0.951 278 D HN 0.543 nan 8.370 nan 0.000 0.449 279 D N -1.867 118.421 120.400 -0.188 0.000 2.651 279 D HA 0.010 4.651 4.640 0.001 0.000 0.280 279 D C -0.026 176.160 176.300 -0.189 0.000 1.496 279 D CA -0.230 53.683 54.000 -0.146 0.000 0.792 279 D CB -0.106 40.631 40.800 -0.105 0.000 1.144 279 D HN -0.151 nan 8.370 nan 0.000 0.470 280 M N 0.482 119.886 119.600 -0.326 0.000 2.297 280 M HA -0.170 4.310 4.480 0.001 0.000 0.200 280 M C -0.422 175.651 176.300 -0.378 0.000 0.414 280 M CA 0.759 55.850 55.300 -0.349 0.000 0.449 280 M CB -3.074 29.505 32.600 -0.035 0.000 1.436 280 M HN 0.505 nan 8.290 nan 0.000 0.912 281 S N -1.669 113.656 115.700 -0.626 0.000 2.632 281 S HA 0.802 5.272 4.470 0.001 0.000 0.289 281 S C -0.814 173.591 174.600 -0.324 0.000 1.115 281 S CA -0.875 57.166 58.200 -0.264 0.000 0.889 281 S CB 2.349 65.505 63.200 -0.073 0.000 1.116 281 S HN 0.469 nan 8.310 nan 0.000 0.486 282 W N 1.905 123.301 121.300 0.161 0.000 2.311 282 W HA 0.303 4.963 4.660 0.001 0.000 0.317 282 W C -0.552 176.009 176.519 0.069 0.000 1.065 282 W CA -0.343 57.137 57.345 0.226 0.000 1.364 282 W CB 1.201 30.927 29.460 0.443 0.000 1.233 282 W HN 0.753 nan 8.180 nan 0.000 0.409 283 D N 2.973 123.457 120.400 0.140 0.000 2.443 283 D HA 0.203 4.844 4.640 0.001 0.000 0.221 283 D C -0.036 176.227 176.300 -0.061 0.000 1.097 283 D CA -0.324 53.676 54.000 0.001 0.000 0.865 283 D CB 0.522 41.303 40.800 -0.031 0.000 1.034 283 D HN 0.144 nan 8.370 nan 0.000 0.511 284 C N 3.054 122.240 119.300 -0.191 0.000 2.404 284 C HA 0.624 5.084 4.460 0.001 0.000 0.325 284 C C 1.632 176.526 174.990 -0.160 0.000 1.363 284 C CA 0.108 58.778 59.018 -0.580 0.000 1.775 284 C CB -0.951 26.333 27.740 -0.760 0.000 2.254 284 C HN 0.889 nan 8.230 nan 0.000 0.568 285 G N 1.036 109.834 108.800 -0.002 0.000 2.253 285 G HA2 -0.137 3.823 3.960 0.001 0.000 0.209 285 G HA3 -0.137 3.823 3.960 0.001 0.000 0.209 285 G C 0.128 175.040 174.900 0.021 0.000 0.997 285 G CA 0.398 45.541 45.100 0.072 0.000 0.640 285 G HN 1.019 nan 8.290 nan 0.000 0.496 286 S N -1.416 114.270 115.700 -0.023 0.000 2.588 286 S HA 0.629 5.099 4.470 0.001 0.000 0.269 286 S C 0.313 174.814 174.600 -0.165 0.000 1.157 286 S CA 0.464 58.605 58.200 -0.099 0.000 0.824 286 S CB 1.722 64.836 63.200 -0.143 0.000 1.126 286 S HN 0.174 nan 8.310 nan 0.000 0.464 287 Q N 0.503 120.201 119.800 -0.170 0.000 2.170 287 Q HA -0.070 4.270 4.340 0.001 0.000 0.203 287 Q C 1.000 176.861 176.000 -0.233 0.000 0.976 287 Q CA 2.255 57.958 55.803 -0.167 0.000 0.858 287 Q CB -0.357 28.307 28.738 -0.124 0.000 0.907 287 Q HN 0.766 nan 8.270 nan 0.000 0.433 288 D N -1.070 119.117 120.400 -0.355 0.000 2.123 288 D HA -0.166 4.474 4.640 0.001 0.000 0.196 288 D C 0.100 176.161 176.300 -0.398 0.000 0.992 288 D CA 1.212 54.928 54.000 -0.473 0.000 0.833 288 D CB 0.024 40.331 40.800 -0.823 0.000 0.954 288 D HN 0.447 nan 8.370 nan 0.000 0.455 289 Y N -0.340 119.854 120.300 -0.176 0.000 2.833 289 Y HA 0.299 4.850 4.550 0.001 0.000 0.339 289 Y C 0.361 175.840 175.900 -0.700 0.000 1.032 289 Y CA -0.737 57.186 58.100 -0.296 0.000 1.450 289 Y CB 0.347 38.859 38.460 0.086 0.000 1.296 289 Y HN -0.323 nan 8.280 nan 0.000 0.535 290 K N 1.313 121.357 120.400 -0.594 0.000 2.450 290 K HA 0.380 4.700 4.320 0.001 0.000 0.257 290 K C -1.807 174.561 176.600 -0.386 0.000 0.953 290 K CA -0.584 55.444 56.287 -0.432 0.000 0.844 290 K CB 0.817 33.207 32.500 -0.184 0.000 1.103 290 K HN 0.177 nan 8.250 nan 0.000 0.429 291 Y N 3.054 123.527 120.300 0.288 0.000 2.334 291 Y HA 0.214 4.764 4.550 0.000 0.000 0.336 291 Y C 0.148 176.296 175.900 0.413 0.000 0.960 291 Y CA -1.046 57.253 58.100 0.330 0.000 1.164 291 Y CB 1.033 39.694 38.460 0.334 0.000 1.155 291 Y HN 0.664 nan 8.280 nan 0.000 0.478 292 D N 0.019 120.661 120.400 0.404 0.000 2.569 292 D HA 0.231 4.871 4.640 0.001 0.000 0.266 292 D C 0.850 177.366 176.300 0.359 0.000 1.164 292 D CA -0.809 53.388 54.000 0.328 0.000 1.071 292 D CB 0.471 41.373 40.800 0.170 0.000 1.183 292 D HN 0.238 nan 8.370 nan 0.000 0.613 293 V N -0.154 119.928 119.914 0.279 0.000 2.324 293 V HA -0.290 3.831 4.120 0.001 0.000 0.250 293 V C 2.588 178.802 176.094 0.200 0.000 1.060 293 V CA 2.999 65.450 62.300 0.251 0.000 1.042 293 V CB -1.369 30.564 31.823 0.183 0.000 0.650 293 V HN 0.899 nan 8.190 nan 0.000 0.450 294 T N -2.283 112.368 114.554 0.162 0.000 2.821 294 T HA -0.223 4.127 4.350 0.001 0.000 0.267 294 T C 1.574 176.360 174.700 0.143 0.000 1.046 294 T CA 1.619 63.797 62.100 0.129 0.000 1.139 294 T CB -0.477 68.449 68.868 0.097 0.000 0.871 294 T HN 0.446 nan 8.240 nan 0.000 0.454 295 D N 1.251 121.760 120.400 0.183 0.000 2.117 295 D HA -0.050 4.590 4.640 0.001 0.000 0.197 295 D C 2.344 178.752 176.300 0.179 0.000 0.987 295 D CA 1.015 55.135 54.000 0.201 0.000 0.829 295 D CB -0.496 40.488 40.800 0.306 0.000 0.961 295 D HN 0.372 nan 8.370 nan 0.000 0.460 296 V N 0.986 121.018 119.914 0.197 0.000 2.427 296 V HA -0.180 3.941 4.120 0.001 0.000 0.248 296 V C 2.420 178.603 176.094 0.148 0.000 1.051 296 V CA 1.440 63.829 62.300 0.148 0.000 1.048 296 V CB -0.553 31.363 31.823 0.155 0.000 0.666 296 V HN 0.116 nan 8.190 nan 0.000 0.456 297 S N -0.138 115.648 115.700 0.143 0.000 2.400 297 S HA -0.200 4.270 4.470 0.001 0.000 0.232 297 S C 1.696 176.344 174.600 0.080 0.000 1.025 297 S CA 1.279 59.546 58.200 0.112 0.000 0.993 297 S CB -0.294 62.965 63.200 0.098 0.000 0.808 297 S HN 0.622 nan 8.310 nan 0.000 0.478 298 K N 0.990 121.440 120.400 0.084 0.000 2.522 298 K HA 0.263 4.583 4.320 0.001 0.000 0.194 298 K C 1.030 177.659 176.600 0.048 0.000 1.026 298 K CA 0.298 56.622 56.287 0.062 0.000 1.119 298 K CB 0.125 32.667 32.500 0.071 0.000 0.856 298 K HN 0.295 nan 8.250 nan 0.000 0.513 299 A N 0.127 122.977 122.820 0.050 0.000 2.503 299 A HA 0.368 4.689 4.320 0.001 0.000 0.263 299 A C 1.129 178.670 177.584 -0.071 0.000 1.258 299 A CA 0.286 52.336 52.037 0.021 0.000 0.936 299 A CB 0.128 19.167 19.000 0.064 0.000 1.070 299 A HN 0.311 nan 8.150 nan 0.000 0.522 300 G N -0.713 108.038 108.800 -0.082 0.000 2.157 300 G HA2 -0.184 3.777 3.960 0.001 0.000 0.239 300 G HA3 -0.184 3.777 3.960 0.001 0.000 0.239 300 G C -0.010 174.720 174.900 -0.284 0.000 0.982 300 G CA 0.148 45.139 45.100 -0.181 0.000 0.650 300 G HN 0.620 nan 8.290 nan 0.000 0.527 301 H N 0.821 119.891 119.070 -0.000 0.000 2.483 301 H HA 0.632 5.189 4.556 0.001 0.000 0.338 301 H C 0.857 176.195 175.328 0.017 0.000 1.152 301 H CA 0.744 56.794 56.048 0.003 0.000 1.264 301 H CB 1.601 31.372 29.762 0.016 0.000 1.510 301 H HN 0.442 nan 8.280 nan 0.000 0.530 302 T N -1.369 113.274 114.554 0.149 0.000 2.937 302 T HA 0.267 4.617 4.350 0.001 0.000 0.283 302 T C 1.648 176.406 174.700 0.097 0.000 1.012 302 T CA -0.980 61.176 62.100 0.094 0.000 0.997 302 T CB 0.845 69.747 68.868 0.057 0.000 1.136 302 T HN 0.435 nan 8.240 nan 0.000 0.551 303 L N 0.443 121.713 121.223 0.078 0.000 2.261 303 L HA -0.101 4.239 4.340 0.001 0.000 0.216 303 L C 2.777 179.684 176.870 0.062 0.000 1.114 303 L CA 1.327 56.212 54.840 0.074 0.000 0.777 303 L CB -0.483 41.614 42.059 0.064 0.000 0.910 303 L HN 0.776 nan 8.230 nan 0.000 0.440 304 E N -0.264 119.967 120.200 0.052 0.000 2.160 304 E HA -0.258 4.093 4.350 0.001 0.000 0.195 304 E C 2.005 178.628 176.600 0.039 0.000 0.991 304 E CA 1.226 57.650 56.400 0.040 0.000 0.810 304 E CB -0.001 29.718 29.700 0.032 0.000 0.742 304 E HN 0.361 nan 8.360 nan 0.000 0.466 305 L N 0.136 121.388 121.223 0.048 0.000 2.200 305 L HA 0.087 4.427 4.340 0.001 0.000 0.200 305 L C 2.109 179.006 176.870 0.045 0.000 1.072 305 L CA 0.951 55.808 54.840 0.028 0.000 0.787 305 L CB -0.193 41.869 42.059 0.004 0.000 0.957 305 L HN -0.039 nan 8.230 nan 0.000 0.459 306 I N -0.334 120.283 120.570 0.078 0.000 2.315 306 I HA -0.199 3.972 4.170 0.001 0.000 0.248 306 I C 2.492 178.687 176.117 0.130 0.000 1.117 306 I CA 1.219 62.593 61.300 0.124 0.000 1.404 306 I CB -0.399 37.692 38.000 0.152 0.000 1.071 306 I HN 0.403 nan 8.210 nan 0.000 0.419 307 E N 1.691 121.950 120.200 0.098 0.000 2.047 307 E HA -0.186 4.165 4.350 0.001 0.000 0.191 307 E C -0.533 176.115 176.600 0.080 0.000 0.987 307 E CA 1.534 57.986 56.400 0.087 0.000 0.799 307 E CB -0.952 28.788 29.700 0.068 0.000 0.752 307 E HN 0.288 nan 8.360 nan 0.000 0.449 308 P HA -0.103 nan 4.420 nan 0.000 0.221 308 P C 1.634 178.993 177.300 0.097 0.000 1.150 308 P CA 0.691 63.832 63.100 0.069 0.000 0.800 308 P CB -0.148 31.578 31.700 0.043 0.000 0.787 309 L N -0.768 120.513 121.223 0.096 0.000 2.056 309 L HA -0.107 4.234 4.340 0.001 0.000 0.207 309 L C 2.031 179.003 176.870 0.170 0.000 1.078 309 L CA 1.915 56.837 54.840 0.137 0.000 0.749 309 L CB -1.157 40.991 42.059 0.149 0.000 0.901 309 L HN -0.148 nan 8.230 nan 0.000 0.433 310 I N -0.552 120.092 120.570 0.123 0.000 2.252 310 I HA -0.213 3.957 4.170 0.001 0.000 0.245 310 I C 2.394 178.478 176.117 -0.055 0.000 1.102 310 I CA 0.989 62.285 61.300 -0.007 0.000 1.385 310 I CB -0.952 37.100 38.000 0.087 0.000 1.064 310 I HN 0.248 nan 8.210 nan 0.000 0.414 311 K N 0.741 121.159 120.400 0.031 0.000 2.057 311 K HA -0.195 4.126 4.320 0.001 0.000 0.207 311 K C 1.976 178.577 176.600 0.002 0.000 1.049 311 K CA 1.255 57.554 56.287 0.020 0.000 0.931 311 K CB -0.853 31.675 32.500 0.047 0.000 0.714 311 K HN 0.190 nan 8.250 nan 0.000 0.440 312 F N 1.630 121.529 119.950 -0.086 0.000 2.095 312 F HA -0.285 4.242 4.527 0.001 0.000 0.298 312 F C 1.978 177.678 175.800 -0.165 0.000 1.104 312 F CA 1.602 59.546 58.000 -0.093 0.000 1.232 312 F CB -0.074 38.888 39.000 -0.063 0.000 0.987 312 F HN 0.043 nan 8.300 nan 0.000 0.475 313 Q N 0.325 119.970 119.800 -0.258 0.000 2.084 313 Q HA -0.134 4.207 4.340 0.001 0.000 0.202 313 Q C 2.587 178.248 176.000 -0.565 0.000 0.978 313 Q CA 1.770 57.181 55.803 -0.653 0.000 0.844 313 Q CB -1.085 26.739 28.738 -1.524 0.000 0.898 313 Q HN 0.426 nan 8.270 nan 0.000 0.426 314 V N 0.641 120.340 119.914 -0.358 0.000 2.287 314 V HA -0.230 3.890 4.120 0.001 0.000 0.248 314 V C 2.364 178.381 176.094 -0.127 0.000 1.053 314 V CA 2.095 64.341 62.300 -0.090 0.000 1.027 314 V CB -1.346 30.476 31.823 -0.002 0.000 0.646 314 V HN 0.463 nan 8.190 nan 0.000 0.447 315 G N -0.485 108.202 108.800 -0.189 0.000 2.422 315 G HA2 -0.237 3.723 3.960 0.001 0.000 0.218 315 G HA3 -0.237 3.723 3.960 0.001 0.000 0.218 315 G C 1.564 176.322 174.900 -0.236 0.000 1.146 315 G CA 1.089 46.079 45.100 -0.182 0.000 0.769 315 G HN 0.421 nan 8.290 nan 0.000 0.547 316 L N 0.335 121.322 121.223 -0.394 0.000 2.056 316 L HA 0.153 4.493 4.340 0.001 0.000 0.207 316 L C 2.599 179.371 176.870 -0.164 0.000 1.078 316 L CA 1.611 56.239 54.840 -0.353 0.000 0.749 316 L CB -0.425 41.303 42.059 -0.552 0.000 0.901 316 L HN -0.052 nan 8.230 nan 0.000 0.433 317 K N 0.326 120.654 120.400 -0.121 0.000 2.020 317 K HA -0.215 4.106 4.320 0.001 0.000 0.212 317 K C 2.058 178.652 176.600 -0.010 0.000 1.050 317 K CA 1.695 57.973 56.287 -0.015 0.000 0.929 317 K CB -0.293 32.246 32.500 0.065 0.000 0.714 317 K HN 0.406 nan 8.250 nan 0.000 0.443 318 K N 0.694 121.079 120.400 -0.026 0.000 2.360 318 K HA -0.036 4.285 4.320 0.001 0.000 0.201 318 K C 2.006 178.602 176.600 -0.007 0.000 1.046 318 K CA 0.516 56.797 56.287 -0.010 0.000 0.945 318 K CB -0.062 32.426 32.500 -0.019 0.000 0.750 318 K HN 0.132 nan 8.250 nan 0.000 0.464 319 L N 0.448 121.655 121.223 -0.026 0.000 2.362 319 L HA -0.089 4.251 4.340 0.001 0.000 0.219 319 L C -0.192 176.707 176.870 0.048 0.000 1.134 319 L CA 0.502 55.336 54.840 -0.011 0.000 0.807 319 L CB -0.805 41.230 42.059 -0.041 0.000 0.927 319 L HN 0.357 nan 8.230 nan 0.000 0.447 320 N N 0.430 119.164 118.700 0.056 0.000 2.714 320 N HA -0.181 4.559 4.740 0.001 0.000 0.253 320 N C -0.412 175.203 175.510 0.176 0.000 1.024 320 N CA -0.107 53.004 53.050 0.102 0.000 0.726 320 N CB -1.165 37.394 38.487 0.119 0.000 0.908 320 N HN 0.250 nan 8.380 nan 0.000 0.542 321 L N 0.889 122.193 121.223 0.135 0.000 2.456 321 L HA 0.108 4.449 4.340 0.001 0.000 0.272 321 L C 1.324 178.349 176.870 0.258 0.000 1.189 321 L CA -0.103 54.849 54.840 0.185 0.000 0.846 321 L CB 0.298 42.431 42.059 0.124 0.000 1.111 321 L HN 0.346 nan 8.230 nan 0.000 0.475 322 H N 1.544 120.704 119.070 0.149 0.000 2.771 322 H HA -0.069 4.487 4.556 0.001 0.000 0.364 322 H C 0.674 176.025 175.328 0.038 0.000 1.133 322 H CA -0.274 55.822 56.048 0.080 0.000 1.423 322 H CB 1.198 31.044 29.762 0.141 0.000 1.425 322 H HN 0.658 nan 8.280 nan 0.000 0.606 323 E N 2.050 122.330 120.200 0.133 0.000 2.130 323 E HA -0.249 4.101 4.350 0.001 0.000 0.196 323 E C 1.202 177.823 176.600 0.035 0.000 0.998 323 E CA 1.441 57.889 56.400 0.080 0.000 0.806 323 E CB 0.201 29.959 29.700 0.098 0.000 0.738 323 E HN 0.610 nan 8.360 nan 0.000 0.459 324 E N 0.652 120.831 120.200 -0.034 0.000 2.058 324 E HA -0.217 4.134 4.350 0.001 0.000 0.194 324 E C 1.910 178.360 176.600 -0.249 0.000 0.997 324 E CA 1.760 58.013 56.400 -0.245 0.000 0.801 324 E CB -0.067 29.234 29.700 -0.664 0.000 0.746 324 E HN 0.376 nan 8.360 nan 0.000 0.450 325 E N -0.845 119.261 120.200 -0.157 0.000 2.072 325 E HA -0.201 4.149 4.350 0.001 0.000 0.191 325 E C 1.994 178.593 176.600 -0.002 0.000 0.985 325 E CA 1.169 57.538 56.400 -0.051 0.000 0.801 325 E CB -0.163 29.575 29.700 0.063 0.000 0.750 325 E HN 0.352 nan 8.360 nan 0.000 0.452 326 H N 0.693 119.713 119.070 -0.082 0.000 2.321 326 H HA -0.126 4.430 4.556 0.000 0.000 0.300 326 H C 2.073 177.290 175.328 -0.184 0.000 1.087 326 H CA 2.139 58.111 56.048 -0.127 0.000 1.319 326 H CB -0.166 29.504 29.762 -0.153 0.000 1.379 326 H HN 0.114 nan 8.280 nan 0.000 0.501 327 V N -1.135 118.642 119.914 -0.228 0.000 2.427 327 V HA -0.128 3.993 4.120 0.001 0.000 0.248 327 V C 2.464 178.542 176.094 -0.027 0.000 1.051 327 V CA 1.696 63.868 62.300 -0.214 0.000 1.048 327 V CB -0.953 30.840 31.823 -0.050 0.000 0.666 327 V HN 0.381 nan 8.190 nan 0.000 0.456 328 L N -0.696 120.498 121.223 -0.049 0.000 2.046 328 L HA -0.102 4.238 4.340 0.001 0.000 0.208 328 L C 2.586 179.455 176.870 -0.001 0.000 1.077 328 L CA 1.790 56.625 54.840 -0.009 0.000 0.747 328 L CB -0.531 41.516 42.059 -0.022 0.000 0.896 328 L HN 0.383 nan 8.230 nan 0.000 0.432 329 L N -0.621 120.574 121.223 -0.045 0.000 2.046 329 L HA -0.230 4.111 4.340 0.001 0.000 0.208 329 L C 2.439 179.273 176.870 -0.060 0.000 1.077 329 L CA 1.780 56.595 54.840 -0.043 0.000 0.747 329 L CB -0.321 41.704 42.059 -0.057 0.000 0.896 329 L HN 0.182 nan 8.230 nan 0.000 0.432 330 M N -1.358 118.154 119.600 -0.146 0.000 2.117 330 M HA -0.194 4.286 4.480 0.001 0.000 0.262 330 M C 2.273 178.630 176.300 0.096 0.000 1.065 330 M CA 1.783 57.010 55.300 -0.121 0.000 1.114 330 M CB -0.556 31.800 32.600 -0.407 0.000 1.361 330 M HN 0.432 nan 8.290 nan 0.000 0.408 331 A N 0.519 123.456 122.820 0.196 0.000 1.902 331 A HA -0.128 4.193 4.320 0.001 0.000 0.217 331 A C 2.024 179.652 177.584 0.073 0.000 1.181 331 A CA 1.413 53.542 52.037 0.153 0.000 0.623 331 A CB -0.850 18.186 19.000 0.059 0.000 0.818 331 A HN 0.458 nan 8.150 nan 0.000 0.443 332 I N -0.954 119.651 120.570 0.058 0.000 2.252 332 I HA -0.283 3.888 4.170 0.001 0.000 0.245 332 I C 2.675 178.820 176.117 0.047 0.000 1.102 332 I CA 1.094 62.427 61.300 0.055 0.000 1.385 332 I CB -0.469 37.567 38.000 0.060 0.000 1.064 332 I HN 0.561 nan 8.210 nan 0.000 0.414 333 C N 1.434 120.754 119.300 0.034 0.000 2.398 333 C HA -0.209 4.251 4.460 0.001 0.000 0.276 333 C C 2.756 177.769 174.990 0.038 0.000 1.222 333 C CA 1.162 60.195 59.018 0.024 0.000 1.746 333 C CB -0.874 26.869 27.740 0.004 0.000 2.039 333 C HN 0.414 nan 8.230 nan 0.000 0.470 334 I N 0.725 121.327 120.570 0.053 0.000 2.179 334 I HA -0.101 4.070 4.170 0.001 0.000 0.242 334 I C 1.117 177.301 176.117 0.112 0.000 1.088 334 I CA 1.247 62.589 61.300 0.070 0.000 1.357 334 I CB -0.355 37.669 38.000 0.039 0.000 1.051 334 I HN 0.110 nan 8.210 nan 0.000 0.409 335 V N 2.068 122.050 119.914 0.112 0.000 2.008 335 V HA 0.113 4.233 4.120 0.001 0.000 0.262 335 V C -0.033 176.108 176.094 0.078 0.000 1.580 335 V CA 0.049 62.426 62.300 0.127 0.000 1.515 335 V CB -0.784 31.123 31.823 0.140 0.000 1.474 335 V HN 0.163 nan 8.190 nan 0.000 0.504 336 S N 5.187 120.926 115.700 0.066 0.000 2.433 336 S HA 0.377 4.847 4.470 0.001 0.000 0.310 336 S C -1.413 173.208 174.600 0.035 0.000 1.097 336 S CA -0.953 57.273 58.200 0.044 0.000 1.103 336 S CB 1.861 65.081 63.200 0.034 0.000 0.992 336 S HN 0.453 nan 8.310 nan 0.000 0.469 337 P HA -0.033 nan 4.420 nan 0.000 0.233 337 P C 0.468 177.777 177.300 0.014 0.000 1.167 337 P CA 0.700 63.811 63.100 0.018 0.000 0.770 337 P CB 0.048 31.758 31.700 0.016 0.000 0.837 338 D N -1.427 118.982 120.400 0.015 0.000 2.328 338 D HA -0.016 4.625 4.640 0.001 0.000 0.221 338 D C 0.481 176.788 176.300 0.011 0.000 1.072 338 D CA -0.069 53.938 54.000 0.011 0.000 0.850 338 D CB -0.233 40.573 40.800 0.010 0.000 0.922 338 D HN -0.062 nan 8.370 nan 0.000 0.516 339 R N 2.318 122.827 120.500 0.014 0.000 2.537 339 R HA 0.204 4.544 4.340 0.001 0.000 0.280 339 R C -2.066 174.240 176.300 0.011 0.000 1.058 339 R CA -1.547 54.562 56.100 0.015 0.000 1.057 339 R CB -0.608 29.705 30.300 0.021 0.000 0.973 339 R HN 0.203 nan 8.270 nan 0.000 0.438 340 P HA -0.001 nan 4.420 nan 0.000 0.265 340 P C 0.611 177.915 177.300 0.007 0.000 1.193 340 P CA 0.469 63.574 63.100 0.008 0.000 0.765 340 P CB 0.571 32.277 31.700 0.010 0.000 0.823 341 G N 1.369 110.171 108.800 0.003 0.000 2.195 341 G HA2 -0.226 3.734 3.960 0.001 0.000 0.246 341 G HA3 -0.226 3.734 3.960 0.001 0.000 0.246 341 G C 0.076 174.973 174.900 -0.005 0.000 0.984 341 G CA -0.082 45.018 45.100 -0.000 0.000 0.633 341 G HN 0.555 nan 8.290 nan 0.000 0.525 342 V N 1.986 121.898 119.914 -0.004 0.000 2.599 342 V HA 0.128 4.249 4.120 0.001 0.000 0.300 342 V C 1.544 177.630 176.094 -0.013 0.000 1.034 342 V CA 0.833 63.128 62.300 -0.009 0.000 1.115 342 V CB 1.527 33.347 31.823 -0.004 0.000 0.934 342 V HN 0.424 nan 8.190 nan 0.000 0.485 343 Q N 2.246 122.034 119.800 -0.020 0.000 2.159 343 Q HA 0.038 4.378 4.340 0.001 0.000 0.194 343 Q C 0.851 176.838 176.000 -0.021 0.000 0.968 343 Q CA 0.612 56.403 55.803 -0.020 0.000 0.837 343 Q CB 0.026 28.750 28.738 -0.024 0.000 0.920 343 Q HN 0.791 nan 8.270 nan 0.000 0.485 344 D N 0.737 121.120 120.400 -0.028 0.000 2.631 344 D HA 0.277 4.917 4.640 0.001 0.000 0.227 344 D C 0.594 176.881 176.300 -0.022 0.000 1.146 344 D CA -0.123 53.860 54.000 -0.027 0.000 1.009 344 D CB 0.451 41.229 40.800 -0.037 0.000 1.057 344 D HN 0.134 nan 8.370 nan 0.000 0.509 345 A N 3.321 126.133 122.820 -0.013 0.000 1.933 345 A HA -0.196 4.125 4.320 0.001 0.000 0.218 345 A C 2.084 179.665 177.584 -0.004 0.000 1.175 345 A CA 1.067 53.100 52.037 -0.007 0.000 0.628 345 A CB -0.123 18.876 19.000 -0.002 0.000 0.814 345 A HN 0.396 nan 8.150 nan 0.000 0.444 346 K N -0.581 119.815 120.400 -0.006 0.000 2.057 346 K HA -0.093 4.227 4.320 0.001 0.000 0.206 346 K C 1.878 178.475 176.600 -0.004 0.000 1.050 346 K CA 1.281 57.566 56.287 -0.003 0.000 0.935 346 K CB -0.677 31.821 32.500 -0.004 0.000 0.715 346 K HN 0.432 nan 8.250 nan 0.000 0.439 347 L N 1.770 122.986 121.223 -0.012 0.000 2.056 347 L HA -0.106 4.234 4.340 0.001 0.000 0.207 347 L C 2.177 179.041 176.870 -0.011 0.000 1.078 347 L CA 1.244 56.075 54.840 -0.016 0.000 0.749 347 L CB -0.334 41.707 42.059 -0.029 0.000 0.901 347 L HN -0.141 nan 8.230 nan 0.000 0.433 348 V N -0.035 119.872 119.914 -0.012 0.000 2.295 348 V HA -0.319 3.802 4.120 0.001 0.000 0.246 348 V C 2.600 178.704 176.094 0.018 0.000 1.049 348 V CA 2.071 64.372 62.300 0.001 0.000 1.024 348 V CB -0.712 31.112 31.823 0.001 0.000 0.648 348 V HN 0.622 nan 8.190 nan 0.000 0.447 349 E N 0.213 120.421 120.200 0.015 0.000 2.077 349 E HA -0.229 4.122 4.350 0.001 0.000 0.193 349 E C 2.223 178.836 176.600 0.022 0.000 0.989 349 E CA 1.369 57.782 56.400 0.021 0.000 0.800 349 E CB -0.257 29.453 29.700 0.017 0.000 0.746 349 E HN 0.563 nan 8.360 nan 0.000 0.452 350 A N 0.961 123.790 122.820 0.015 0.000 1.902 350 A HA -0.177 4.143 4.320 0.001 0.000 0.217 350 A C 2.160 179.756 177.584 0.020 0.000 1.181 350 A CA 1.490 53.536 52.037 0.014 0.000 0.623 350 A CB -0.640 18.364 19.000 0.007 0.000 0.818 350 A HN 0.346 nan 8.150 nan 0.000 0.443 351 I N -0.850 119.734 120.570 0.022 0.000 2.179 351 I HA -0.302 3.868 4.170 0.001 0.000 0.242 351 I C 2.812 178.954 176.117 0.042 0.000 1.088 351 I CA 1.799 63.119 61.300 0.033 0.000 1.357 351 I CB -0.393 37.632 38.000 0.041 0.000 1.051 351 I HN 0.498 nan 8.210 nan 0.000 0.409 352 Q N 0.750 120.577 119.800 0.045 0.000 2.084 352 Q HA -0.259 4.081 4.340 0.001 0.000 0.202 352 Q C 1.696 177.727 176.000 0.052 0.000 0.978 352 Q CA 1.870 57.704 55.803 0.053 0.000 0.844 352 Q CB 0.052 28.822 28.738 0.053 0.000 0.898 352 Q HN 0.437 nan 8.270 nan 0.000 0.426 353 D N -0.188 120.237 120.400 0.042 0.000 2.117 353 D HA -0.163 4.477 4.640 0.001 0.000 0.197 353 D C 1.848 178.166 176.300 0.029 0.000 0.987 353 D CA 1.006 55.028 54.000 0.037 0.000 0.829 353 D CB -0.169 40.647 40.800 0.027 0.000 0.961 353 D HN 0.208 nan 8.370 nan 0.000 0.460 354 R N 0.248 120.765 120.500 0.028 0.000 2.105 354 R HA -0.084 4.257 4.340 0.001 0.000 0.239 354 R C 2.266 178.584 176.300 0.030 0.000 1.135 354 R CA 0.954 57.070 56.100 0.026 0.000 0.967 354 R CB -0.204 30.113 30.300 0.028 0.000 0.861 354 R HN 0.178 nan 8.270 nan 0.000 0.442 355 L N -0.538 120.707 121.223 0.037 0.000 2.072 355 L HA -0.056 4.285 4.340 0.001 0.000 0.205 355 L C 2.451 179.353 176.870 0.053 0.000 1.079 355 L CA 1.112 55.976 54.840 0.040 0.000 0.752 355 L CB -0.353 41.731 42.059 0.042 0.000 0.906 355 L HN 0.157 nan 8.230 nan 0.000 0.436 356 S N 0.189 115.929 115.700 0.067 0.000 2.359 356 S HA -0.151 4.319 4.470 0.001 0.000 0.224 356 S C 1.778 176.365 174.600 -0.022 0.000 1.035 356 S CA 1.361 59.614 58.200 0.090 0.000 1.018 356 S CB -0.363 62.913 63.200 0.128 0.000 0.876 356 S HN 0.430 nan 8.310 nan 0.000 0.448 357 N N 1.106 119.790 118.700 -0.027 0.000 2.166 357 N HA -0.058 4.682 4.740 0.001 0.000 0.186 357 N C 1.778 177.272 175.510 -0.027 0.000 1.019 357 N CA 1.369 54.386 53.050 -0.055 0.000 0.856 357 N CB -0.868 37.603 38.487 -0.027 0.000 0.993 357 N HN 0.350 nan 8.380 nan 0.000 0.426 358 T N 1.789 116.351 114.554 0.013 0.000 2.746 358 T HA -0.096 4.254 4.350 0.001 0.000 0.267 358 T C 1.970 176.716 174.700 0.078 0.000 1.039 358 T CA 0.596 62.725 62.100 0.048 0.000 1.142 358 T CB -0.320 68.576 68.868 0.048 0.000 0.866 358 T HN 0.091 nan 8.240 nan 0.000 0.444 359 L N 1.241 122.500 121.223 0.059 0.000 2.017 359 L HA -0.086 4.254 4.340 0.001 0.000 0.208 359 L C 2.416 179.326 176.870 0.067 0.000 1.073 359 L CA 1.783 56.683 54.840 0.100 0.000 0.745 359 L CB -0.786 41.359 42.059 0.144 0.000 0.894 359 L HN 0.251 nan 8.230 nan 0.000 0.432 360 Q N -1.301 118.424 119.800 -0.125 0.000 2.084 360 Q HA -0.173 4.167 4.340 0.001 0.000 0.202 360 Q C 1.982 177.934 176.000 -0.080 0.000 0.978 360 Q CA 2.161 57.815 55.803 -0.248 0.000 0.844 360 Q CB -0.296 28.157 28.738 -0.476 0.000 0.898 360 Q HN 0.552 nan 8.270 nan 0.000 0.426 361 T N 0.156 114.692 114.554 -0.029 0.000 2.777 361 T HA -0.180 4.171 4.350 0.001 0.000 0.266 361 T C 1.440 176.166 174.700 0.043 0.000 1.040 361 T CA 1.135 63.237 62.100 0.004 0.000 1.141 361 T CB -0.435 68.443 68.868 0.016 0.000 0.868 361 T HN 0.347 nan 8.240 nan 0.000 0.444 362 Y N 1.672 121.976 120.300 0.007 0.000 2.128 362 Y HA -0.161 4.390 4.550 0.001 0.000 0.284 362 Y C 2.017 177.950 175.900 0.055 0.000 1.154 362 Y CA 1.122 59.247 58.100 0.042 0.000 1.149 362 Y CB -0.480 38.015 38.460 0.059 0.000 0.976 362 Y HN 0.157 nan 8.280 nan 0.000 0.505 363 I N -0.079 120.583 120.570 0.153 0.000 2.179 363 I HA -0.347 3.823 4.170 0.001 0.000 0.242 363 I C 2.570 178.674 176.117 -0.021 0.000 1.088 363 I CA 1.617 62.962 61.300 0.075 0.000 1.357 363 I CB -0.431 37.613 38.000 0.072 0.000 1.051 363 I HN 0.157 nan 8.210 nan 0.000 0.409 364 R N -0.290 120.191 120.500 -0.031 0.000 2.096 364 R HA -0.151 4.189 4.340 0.001 0.000 0.235 364 R C 2.297 178.564 176.300 -0.056 0.000 1.127 364 R CA 1.726 57.804 56.100 -0.036 0.000 0.968 364 R CB -0.421 29.859 30.300 -0.034 0.000 0.861 364 R HN 0.439 nan 8.270 nan 0.000 0.440 365 C N -0.826 118.414 119.300 -0.101 0.000 2.512 365 C HA 0.192 4.652 4.460 0.001 0.000 0.276 365 C C 1.967 176.856 174.990 -0.169 0.000 1.368 365 C CA 0.027 58.976 59.018 -0.114 0.000 1.755 365 C CB -0.217 27.463 27.740 -0.099 0.000 2.008 365 C HN 0.384 nan 8.230 nan 0.000 0.511 366 R N -1.056 119.256 120.500 -0.314 0.000 2.521 366 R HA 0.165 4.505 4.340 0.001 0.000 0.289 366 R C -0.186 176.004 176.300 -0.182 0.000 0.936 366 R CA 0.022 55.902 56.100 -0.368 0.000 1.089 366 R CB -0.221 29.575 30.300 -0.840 0.000 1.348 366 R HN 0.580 nan 8.270 nan 0.000 0.536 367 H N 2.279 121.227 119.070 -0.204 0.000 2.661 367 H HA 0.317 4.873 4.556 0.000 0.000 0.290 367 H C -2.394 172.915 175.328 -0.031 0.000 1.082 367 H CA -1.860 54.132 56.048 -0.094 0.000 1.234 367 H CB 1.408 31.056 29.762 -0.190 0.000 1.387 367 H HN -0.194 nan 8.280 nan 0.000 0.476 368 P HA 0.055 nan 4.420 nan 0.000 0.268 368 P C -2.571 174.830 177.300 0.168 0.000 1.204 368 P CA -1.104 62.070 63.100 0.123 0.000 0.768 368 P CB 0.467 32.214 31.700 0.078 0.000 0.842 369 P HA -0.032 nan 4.420 nan 0.000 0.265 369 P C -1.423 175.922 177.300 0.076 0.000 1.187 369 P CA -0.352 62.797 63.100 0.081 0.000 0.766 369 P CB -0.350 31.380 31.700 0.048 0.000 0.820 370 P HA 0.053 nan 4.420 nan 0.000 0.245 370 P C 1.515 178.869 177.300 0.090 0.000 1.203 370 P CA 0.604 63.741 63.100 0.061 0.000 0.792 370 P CB -0.046 31.671 31.700 0.027 0.000 0.997 371 G N 1.814 110.692 108.800 0.129 0.000 2.507 371 G HA2 -0.297 3.663 3.960 0.001 0.000 0.221 371 G HA3 -0.297 3.663 3.960 0.001 0.000 0.221 371 G C 1.585 176.444 174.900 -0.069 0.000 1.119 371 G CA 1.383 46.563 45.100 0.133 0.000 0.751 371 G HN 0.485 nan 8.290 nan 0.000 0.574 372 S N -0.370 115.286 115.700 -0.073 0.000 2.607 372 S HA 0.015 4.485 4.470 0.001 0.000 0.224 372 S C 0.993 175.551 174.600 -0.070 0.000 0.969 372 S CA -0.010 58.057 58.200 -0.222 0.000 0.927 372 S CB -0.257 62.904 63.200 -0.066 0.000 0.772 372 S HN 0.522 nan 8.310 nan 0.000 0.533 373 H N 2.748 121.772 119.070 -0.076 0.000 3.145 373 H HA 0.135 4.691 4.556 0.001 0.000 0.288 373 H C 0.588 175.888 175.328 -0.046 0.000 0.969 373 H CA 0.928 56.950 56.048 -0.043 0.000 1.444 373 H CB -0.471 29.277 29.762 -0.025 0.000 1.500 373 H HN 0.383 nan 8.280 nan 0.000 0.552 374 Q N 2.403 121.941 119.800 -0.436 0.000 2.461 374 Q HA -0.261 4.079 4.340 0.001 0.000 0.273 374 Q C 0.996 176.884 176.000 -0.188 0.000 1.163 374 Q CA 0.555 56.144 55.803 -0.357 0.000 0.929 374 Q CB -0.901 27.511 28.738 -0.543 0.000 1.334 374 Q HN 0.662 nan 8.270 nan 0.000 0.499 375 L N -0.733 120.409 121.223 -0.135 0.000 2.056 375 L HA -0.149 4.192 4.340 0.001 0.000 0.207 375 L C 1.808 178.653 176.870 -0.041 0.000 1.078 375 L CA 2.435 57.202 54.840 -0.121 0.000 0.749 375 L CB -0.525 41.406 42.059 -0.213 0.000 0.901 375 L HN 0.485 nan 8.230 nan 0.000 0.433 376 Y N 0.302 120.541 120.300 -0.101 0.000 2.128 376 Y HA -0.240 4.310 4.550 0.000 0.000 0.284 376 Y C 2.390 178.256 175.900 -0.057 0.000 1.154 376 Y CA 1.890 59.954 58.100 -0.060 0.000 1.149 376 Y CB -0.718 37.718 38.460 -0.039 0.000 0.976 376 Y HN 0.241 nan 8.280 nan 0.000 0.505 377 A N 0.342 123.091 122.820 -0.117 0.000 1.908 377 A HA -0.234 4.086 4.320 0.001 0.000 0.218 377 A C 2.232 179.695 177.584 -0.202 0.000 1.181 377 A CA 2.151 54.072 52.037 -0.192 0.000 0.627 377 A CB -0.617 18.329 19.000 -0.090 0.000 0.818 377 A HN 0.551 nan 8.150 nan 0.000 0.445 378 K N -1.034 119.272 120.400 -0.158 0.000 2.097 378 K HA -0.022 4.298 4.320 0.001 0.000 0.205 378 K C 2.088 178.606 176.600 -0.138 0.000 1.050 378 K CA 1.554 57.763 56.287 -0.130 0.000 0.938 378 K CB -0.258 32.175 32.500 -0.112 0.000 0.718 378 K HN 0.522 nan 8.250 nan 0.000 0.442 379 M N 0.468 119.971 119.600 -0.163 0.000 2.117 379 M HA -0.161 4.320 4.480 0.001 0.000 0.262 379 M C 1.924 178.119 176.300 -0.176 0.000 1.065 379 M CA 1.236 56.449 55.300 -0.145 0.000 1.114 379 M CB -0.243 32.289 32.600 -0.113 0.000 1.361 379 M HN 0.069 nan 8.290 nan 0.000 0.408 380 I N 0.236 120.615 120.570 -0.318 0.000 2.226 380 I HA -0.244 3.926 4.170 0.001 0.000 0.245 380 I C 2.464 178.498 176.117 -0.138 0.000 1.100 380 I CA 1.498 62.633 61.300 -0.275 0.000 1.374 380 I CB -1.471 36.273 38.000 -0.427 0.000 1.057 380 I HN 0.344 nan 8.210 nan 0.000 0.413 381 Q N 1.640 121.365 119.800 -0.124 0.000 2.152 381 Q HA -0.211 4.129 4.340 0.001 0.000 0.206 381 Q C 2.047 178.047 176.000 0.000 0.000 0.985 381 Q CA 1.712 57.481 55.803 -0.057 0.000 0.863 381 Q CB -0.092 28.612 28.738 -0.056 0.000 0.904 381 Q HN 0.247 nan 8.270 nan 0.000 0.422 382 K N 0.011 120.417 120.400 0.010 0.000 2.097 382 K HA -0.093 4.227 4.320 0.001 0.000 0.206 382 K C 2.098 178.807 176.600 0.182 0.000 1.049 382 K CA 1.111 57.487 56.287 0.148 0.000 0.933 382 K CB -0.474 32.086 32.500 0.101 0.000 0.717 382 K HN 0.346 nan 8.250 nan 0.000 0.442 383 L N 0.454 121.713 121.223 0.060 0.000 2.083 383 L HA -0.155 4.186 4.340 0.001 0.000 0.209 383 L C 2.578 179.453 176.870 0.007 0.000 1.083 383 L CA 1.192 56.048 54.840 0.025 0.000 0.752 383 L CB -0.686 41.367 42.059 -0.009 0.000 0.899 383 L HN 0.093 nan 8.230 nan 0.000 0.433 384 A N 0.069 122.892 122.820 0.005 0.000 1.902 384 A HA -0.232 4.089 4.320 0.001 0.000 0.217 384 A C 1.918 179.506 177.584 0.006 0.000 1.181 384 A CA 1.995 54.032 52.037 -0.000 0.000 0.623 384 A CB -0.516 18.481 19.000 -0.005 0.000 0.818 384 A HN 0.357 nan 8.150 nan 0.000 0.443 385 D N 0.117 120.544 120.400 0.046 0.000 2.117 385 D HA -0.128 4.513 4.640 0.001 0.000 0.197 385 D C 1.888 178.148 176.300 -0.067 0.000 0.987 385 D CA 1.038 55.070 54.000 0.053 0.000 0.829 385 D CB -0.424 40.513 40.800 0.227 0.000 0.961 385 D HN 0.452 nan 8.370 nan 0.000 0.460 386 L N 0.622 121.773 121.223 -0.119 0.000 2.079 386 L HA -0.164 4.177 4.340 0.001 0.000 0.210 386 L C 2.496 179.278 176.870 -0.148 0.000 1.081 386 L CA 0.903 55.592 54.840 -0.252 0.000 0.752 386 L CB -0.187 41.746 42.059 -0.210 0.000 0.896 386 L HN -0.057 nan 8.230 nan 0.000 0.433 387 R N -0.415 120.039 120.500 -0.077 0.000 2.091 387 R HA -0.104 4.237 4.340 0.001 0.000 0.238 387 R C 2.391 178.661 176.300 -0.049 0.000 1.136 387 R CA 1.512 57.582 56.100 -0.050 0.000 0.959 387 R CB -1.136 29.148 30.300 -0.026 0.000 0.856 387 R HN 0.314 nan 8.270 nan 0.000 0.437 388 S N 1.342 117.012 115.700 -0.049 0.000 2.368 388 S HA 0.004 4.474 4.470 0.001 0.000 0.224 388 S C 2.151 176.719 174.600 -0.053 0.000 1.029 388 S CA 0.765 58.942 58.200 -0.038 0.000 0.988 388 S CB -0.176 63.010 63.200 -0.024 0.000 0.838 388 S HN 0.180 nan 8.310 nan 0.000 0.462 389 L N 1.916 123.079 121.223 -0.100 0.000 2.046 389 L HA -0.154 4.186 4.340 0.001 0.000 0.208 389 L C 2.574 179.389 176.870 -0.092 0.000 1.077 389 L CA 1.057 55.822 54.840 -0.125 0.000 0.747 389 L CB -0.683 41.226 42.059 -0.250 0.000 0.896 389 L HN 0.307 nan 8.230 nan 0.000 0.432 390 N N 0.637 119.280 118.700 -0.094 0.000 2.043 390 N HA -0.223 4.517 4.740 0.001 0.000 0.193 390 N C 1.743 177.257 175.510 0.006 0.000 1.037 390 N CA 1.818 54.839 53.050 -0.048 0.000 0.851 390 N CB -0.010 38.449 38.487 -0.046 0.000 1.027 390 N HN 0.363 nan 8.380 nan 0.000 0.422 391 E N -0.060 120.135 120.200 -0.008 0.000 2.085 391 E HA -0.213 4.137 4.350 0.001 0.000 0.194 391 E C 1.757 178.357 176.600 0.001 0.000 0.994 391 E CA 1.294 57.695 56.400 0.001 0.000 0.801 391 E CB -0.113 29.584 29.700 -0.005 0.000 0.743 391 E HN 0.387 nan 8.360 nan 0.000 0.453 392 E N 0.342 120.540 120.200 -0.002 0.000 2.072 392 E HA -0.214 4.136 4.350 0.001 0.000 0.191 392 E C 1.911 178.515 176.600 0.008 0.000 0.985 392 E CA 1.255 57.655 56.400 0.001 0.000 0.801 392 E CB -0.210 29.490 29.700 -0.000 0.000 0.750 392 E HN 0.373 nan 8.360 nan 0.000 0.452 393 H N -0.516 118.501 119.070 -0.089 0.000 2.352 393 H HA -0.072 4.484 4.556 0.001 0.000 0.299 393 H C 2.040 177.343 175.328 -0.043 0.000 1.097 393 H CA 1.730 57.705 56.048 -0.122 0.000 1.311 393 H CB -0.105 29.504 29.762 -0.255 0.000 1.377 393 H HN 0.215 nan 8.280 nan 0.000 0.504 394 S N 0.069 115.717 115.700 -0.086 0.000 2.359 394 S HA -0.128 4.343 4.470 0.001 0.000 0.224 394 S C 2.146 176.724 174.600 -0.038 0.000 1.035 394 S CA 1.429 59.590 58.200 -0.065 0.000 1.018 394 S CB -0.041 63.170 63.200 0.018 0.000 0.876 394 S HN 0.462 nan 8.310 nan 0.000 0.448 395 K N 0.443 120.823 120.400 -0.033 0.000 2.026 395 K HA -0.104 4.217 4.320 0.001 0.000 0.208 395 K C 2.472 179.045 176.600 -0.046 0.000 1.048 395 K CA 1.497 57.766 56.287 -0.029 0.000 0.929 395 K CB -0.214 32.273 32.500 -0.023 0.000 0.713 395 K HN 0.497 nan 8.250 nan 0.000 0.439 396 Q N -0.590 119.184 119.800 -0.044 0.000 2.167 396 Q HA -0.181 4.160 4.340 0.001 0.000 0.202 396 Q C 1.959 177.887 176.000 -0.120 0.000 0.970 396 Q CA 1.288 57.067 55.803 -0.039 0.000 0.855 396 Q CB -0.172 28.640 28.738 0.122 0.000 0.911 396 Q HN 0.387 nan 8.270 nan 0.000 0.438 397 Y N 1.644 121.771 120.300 -0.289 0.000 2.145 397 Y HA -0.220 4.330 4.550 0.001 0.000 0.286 397 Y C 2.473 178.286 175.900 -0.144 0.000 1.145 397 Y CA 1.628 59.547 58.100 -0.302 0.000 1.148 397 Y CB -0.056 38.102 38.460 -0.504 0.000 0.981 397 Y HN -0.103 nan 8.280 nan 0.000 0.507 398 R N -0.277 120.195 120.500 -0.048 0.000 2.103 398 R HA -0.211 4.129 4.340 0.001 0.000 0.242 398 R C 2.685 178.912 176.300 -0.122 0.000 1.142 398 R CA 1.768 57.833 56.100 -0.058 0.000 0.960 398 R CB -0.640 29.662 30.300 0.003 0.000 0.858 398 R HN 0.442 nan 8.270 nan 0.000 0.439 399 S N 0.265 115.887 115.700 -0.130 0.000 2.355 399 S HA -0.141 4.329 4.470 0.001 0.000 0.222 399 S C 1.991 176.528 174.600 -0.105 0.000 1.031 399 S CA 1.236 59.373 58.200 -0.105 0.000 0.993 399 S CB -0.308 62.832 63.200 -0.099 0.000 0.859 399 S HN 0.450 nan 8.310 nan 0.000 0.453 400 L N 1.704 122.801 121.223 -0.211 0.000 2.042 400 L HA -0.086 4.254 4.340 0.001 0.000 0.210 400 L C 2.466 179.187 176.870 -0.248 0.000 1.076 400 L CA 2.059 56.751 54.840 -0.248 0.000 0.749 400 L CB -0.510 41.333 42.059 -0.361 0.000 0.893 400 L HN 0.621 nan 8.230 nan 0.000 0.432 401 S N -1.804 113.669 115.700 -0.378 0.000 2.558 401 S HA -0.113 4.357 4.470 0.001 0.000 0.217 401 S C 1.814 176.344 174.600 -0.117 0.000 0.975 401 S CA 0.126 58.117 58.200 -0.348 0.000 0.912 401 S CB -0.762 62.033 63.200 -0.675 0.000 0.776 401 S HN 0.512 nan 8.310 nan 0.000 0.526 402 F N 2.996 122.829 119.950 -0.195 0.000 2.171 402 F HA 0.050 4.578 4.527 0.001 0.000 0.300 402 F C 1.829 177.573 175.800 -0.093 0.000 1.090 402 F CA 1.172 59.102 58.000 -0.117 0.000 1.293 402 F CB -0.647 38.295 39.000 -0.097 0.000 1.013 402 F HN 0.447 nan 8.300 nan 0.000 0.486 403 Q N 1.678 121.410 119.800 -0.113 0.000 2.281 403 Q HA 0.132 4.473 4.340 0.001 0.000 0.267 403 Q C -2.137 173.762 176.000 -0.168 0.000 1.053 403 Q CA -1.281 54.418 55.803 -0.173 0.000 0.905 403 Q CB -0.477 28.212 28.738 -0.083 0.000 1.195 403 Q HN 0.168 nan 8.270 nan 0.000 0.398 404 P HA -0.240 nan 4.420 nan 0.000 0.218 404 P C 0.984 178.228 177.300 -0.093 0.000 1.148 404 P CA 1.588 64.606 63.100 -0.136 0.000 0.822 404 P CB 0.307 31.924 31.700 -0.137 0.000 0.784 405 E N -0.733 119.415 120.200 -0.086 0.000 2.204 405 E HA -0.183 4.167 4.350 0.001 0.000 0.194 405 E C 1.357 177.923 176.600 -0.057 0.000 0.989 405 E CA 1.048 57.411 56.400 -0.061 0.000 0.824 405 E CB -0.716 28.953 29.700 -0.052 0.000 0.756 405 E HN 0.174 nan 8.360 nan 0.000 0.477 406 N N 0.505 119.162 118.700 -0.072 0.000 2.336 406 N HA -0.001 4.739 4.740 0.001 0.000 0.177 406 N C 1.725 177.193 175.510 -0.071 0.000 1.018 406 N CA 0.949 53.954 53.050 -0.074 0.000 0.878 406 N CB -0.230 38.196 38.487 -0.100 0.000 0.997 406 N HN 0.058 nan 8.380 nan 0.000 0.433 407 S N 0.850 116.501 115.700 -0.081 0.000 2.383 407 S HA -0.004 4.466 4.470 0.001 0.000 0.229 407 S C 1.856 176.439 174.600 -0.028 0.000 1.030 407 S CA 0.747 58.912 58.200 -0.059 0.000 1.002 407 S CB -0.137 63.024 63.200 -0.066 0.000 0.829 407 S HN 0.277 nan 8.310 nan 0.000 0.467 408 M N 0.623 120.202 119.600 -0.035 0.000 2.267 408 M HA -0.103 4.377 4.480 0.001 0.000 0.263 408 M C 1.229 177.521 176.300 -0.013 0.000 1.063 408 M CA 1.226 56.512 55.300 -0.023 0.000 1.090 408 M CB -0.038 32.546 32.600 -0.028 0.000 1.392 408 M HN 0.048 nan 8.290 nan 0.000 0.422 409 K N 0.058 120.449 120.400 -0.015 0.000 2.444 409 K HA 0.219 4.540 4.320 0.001 0.000 0.193 409 K C 0.728 177.328 176.600 -0.001 0.000 1.024 409 K CA 0.269 56.551 56.287 -0.008 0.000 1.077 409 K CB 0.013 32.505 32.500 -0.012 0.000 0.833 409 K HN 0.368 nan 8.250 nan 0.000 0.517 410 L N 0.623 121.852 121.223 0.011 0.000 2.642 410 L HA 0.204 4.544 4.340 0.001 0.000 0.229 410 L C 1.015 177.896 176.870 0.019 0.000 1.179 410 L CA -0.537 54.325 54.840 0.037 0.000 0.834 410 L CB 0.365 42.482 42.059 0.097 0.000 1.515 410 L HN 0.010 nan 8.230 nan 0.000 0.512 411 T N -4.350 110.218 114.554 0.023 0.000 2.950 411 T HA 0.383 4.733 4.350 0.001 0.000 0.288 411 T C -2.217 172.488 174.700 0.009 0.000 1.035 411 T CA -1.883 60.215 62.100 -0.003 0.000 1.028 411 T CB 1.879 70.726 68.868 -0.035 0.000 1.109 411 T HN 0.217 nan 8.240 nan 0.000 0.514 412 P HA -0.039 nan 4.420 nan 0.000 0.215 412 P C 1.652 178.939 177.300 -0.021 0.000 1.153 412 P CA 0.314 63.412 63.100 -0.003 0.000 0.853 412 P CB -0.009 31.687 31.700 -0.008 0.000 0.788 413 L N -0.605 120.592 121.223 -0.043 0.000 2.046 413 L HA -0.113 4.227 4.340 0.001 0.000 0.208 413 L C 2.200 178.993 176.870 -0.128 0.000 1.077 413 L CA 1.748 56.538 54.840 -0.085 0.000 0.747 413 L CB -1.159 40.842 42.059 -0.096 0.000 0.896 413 L HN -0.201 nan 8.230 nan 0.000 0.432 414 V N -0.401 119.462 119.914 -0.084 0.000 2.343 414 V HA -0.308 3.812 4.120 0.001 0.000 0.247 414 V C 2.554 178.657 176.094 0.015 0.000 1.051 414 V CA 2.013 64.277 62.300 -0.060 0.000 1.036 414 V CB -0.488 31.413 31.823 0.130 0.000 0.654 414 V HN 0.433 nan 8.190 nan 0.000 0.451 415 L N -0.331 120.942 121.223 0.084 0.000 2.083 415 L HA -0.195 4.146 4.340 0.001 0.000 0.209 415 L C 2.577 179.481 176.870 0.057 0.000 1.083 415 L CA 1.921 56.848 54.840 0.146 0.000 0.752 415 L CB -0.483 41.641 42.059 0.109 0.000 0.899 415 L HN 0.435 nan 8.230 nan 0.000 0.433 416 E N 0.041 120.228 120.200 -0.021 0.000 2.028 416 E HA -0.183 4.167 4.350 0.001 0.000 0.191 416 E C 2.221 178.754 176.600 -0.111 0.000 0.988 416 E CA 1.517 57.888 56.400 -0.049 0.000 0.799 416 E CB 0.136 29.801 29.700 -0.057 0.000 0.755 416 E HN 0.230 nan 8.360 nan 0.000 0.447 417 V N 0.328 120.096 119.914 -0.243 0.000 2.307 417 V HA -0.217 3.903 4.120 0.001 0.000 0.245 417 V C 2.018 177.881 176.094 -0.385 0.000 1.045 417 V CA 1.776 63.841 62.300 -0.392 0.000 1.024 417 V CB -0.531 30.907 31.823 -0.641 0.000 0.651 417 V HN 0.309 nan 8.190 nan 0.000 0.449 418 F N 0.054 119.872 119.950 -0.219 0.000 2.569 418 F HA 0.479 5.007 4.527 0.001 0.000 0.295 418 F C 1.228 176.879 175.800 -0.248 0.000 1.115 418 F CA 0.632 58.366 58.000 -0.444 0.000 1.450 418 F CB 0.393 38.709 39.000 -1.141 0.000 1.107 418 F HN 0.340 nan 8.300 nan 0.000 0.563 419 G N 0.334 109.205 108.800 0.118 0.000 2.764 419 G HA2 0.064 4.024 3.960 0.001 0.000 0.678 419 G HA3 0.064 4.024 3.960 0.001 0.000 0.678 419 G C -0.759 174.323 174.900 0.304 0.000 1.341 419 G CA -0.952 44.294 45.100 0.243 0.000 0.836 419 G HN 0.087 nan 8.290 nan 0.000 0.632 420 N N -1.559 117.247 118.700 0.177 0.000 2.924 420 N HA 0.347 5.087 4.740 0.001 0.000 0.246 420 N C 0.206 175.774 175.510 0.096 0.000 1.120 420 N CA 3.072 56.200 53.050 0.131 0.000 0.691 420 N CB -1.277 37.291 38.487 0.135 0.000 1.036 420 N HN 2.216 nan 8.380 nan 0.000 0.557 421 E N 0.000 120.217 120.200 0.029 0.000 2.725 421 E HA 0.000 4.350 4.350 0.001 0.000 0.291 421 E CA 0.000 56.414 56.400 0.024 0.000 0.976 421 E CB 0.000 nan 29.700 nan 0.000 0.812 421 E HN 0.000 nan 8.360 nan 0.000 0.440