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 2zla_1_A DATA FIRST_RESID 123 DATA SEQUENCE KLSEEQQHII AILLDAHHKT YDPTYADFRD FRPPVRXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXPLSM DATA SEQUENCE LPHLADLVSY SIQKVIGFAK MIPGFRDLTS DDQIVLLKSS AIEVIMLRSN DATA SEQUENCE QSFTMDDMSW DCGSQDYKYD VTDVSKAGHT LELIEPLIKF QVGLKKLNLH DATA SEQUENCE EEEHVLLMAI CIVSPDRPGV QDAKLVEAIQ DRLSNTLQTY IRCRHPPPGS DATA SEQUENCE HQLYAKMIQK LADLRSLNEE HSKQYRSLSF QPENSMKLTP LVLEVFGN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 123 K HA 0.000 nan 4.320 nan 0.000 0.191 123 K C 0.000 176.608 176.600 0.013 0.000 0.988 123 K CA 0.000 56.289 56.287 0.003 0.000 0.838 123 K CB 0.000 32.501 32.500 0.002 0.000 1.064 124 L N 1.869 123.107 121.223 0.024 0.000 2.586 124 L HA -0.180 4.165 4.340 0.007 0.000 0.690 124 L C 0.116 177.011 176.870 0.043 0.000 1.053 124 L CA 0.433 55.301 54.840 0.046 0.000 1.383 124 L CB -1.403 40.691 42.059 0.058 0.000 2.057 124 L HN 0.532 nan 8.230 nan 0.000 0.951 125 S N 0.516 116.240 115.700 0.040 0.000 2.612 125 S HA 0.173 4.647 4.470 0.007 0.000 0.253 125 S C 1.149 175.777 174.600 0.046 0.000 1.346 125 S CA -0.217 58.004 58.200 0.035 0.000 0.976 125 S CB 0.918 64.136 63.200 0.029 0.000 0.949 125 S HN 0.538 nan 8.310 nan 0.000 0.584 126 E N 0.544 120.766 120.200 0.036 0.000 2.150 126 E HA -0.136 4.219 4.350 0.007 0.000 0.193 126 E C 1.963 178.605 176.600 0.069 0.000 0.985 126 E CA 1.283 57.708 56.400 0.041 0.000 0.814 126 E CB -0.460 29.246 29.700 0.010 0.000 0.752 126 E HN 0.896 nan 8.360 nan 0.000 0.466 127 E N 0.971 121.207 120.200 0.059 0.000 2.072 127 E HA -0.194 4.161 4.350 0.007 0.000 0.191 127 E C 1.985 178.663 176.600 0.130 0.000 0.985 127 E CA 0.990 57.448 56.400 0.096 0.000 0.801 127 E CB 0.117 29.853 29.700 0.060 0.000 0.750 127 E HN 0.254 nan 8.360 nan 0.000 0.452 128 Q N -0.064 119.791 119.800 0.093 0.000 2.119 128 Q HA -0.193 4.151 4.340 0.007 0.000 0.201 128 Q C 2.285 178.347 176.000 0.104 0.000 0.972 128 Q CA 1.509 57.365 55.803 0.089 0.000 0.847 128 Q CB -0.043 28.743 28.738 0.080 0.000 0.903 128 Q HN 0.434 nan 8.270 nan 0.000 0.433 129 Q N -0.492 119.377 119.800 0.116 0.000 2.119 129 Q HA -0.198 4.147 4.340 0.007 0.000 0.201 129 Q C 1.881 177.955 176.000 0.123 0.000 0.972 129 Q CA 1.271 57.147 55.803 0.121 0.000 0.847 129 Q CB -0.178 28.627 28.738 0.111 0.000 0.903 129 Q HN 0.447 nan 8.270 nan 0.000 0.433 130 H N 1.111 120.201 119.070 0.033 0.000 2.321 130 H HA -0.074 4.487 4.556 0.007 0.000 0.300 130 H C 1.794 177.130 175.328 0.012 0.000 1.087 130 H CA 1.675 57.736 56.048 0.021 0.000 1.319 130 H CB -0.165 29.607 29.762 0.016 0.000 1.379 130 H HN 0.135 nan 8.280 nan 0.000 0.501 131 I N -0.049 120.511 120.570 -0.017 0.000 2.208 131 I HA -0.291 3.883 4.170 0.007 0.000 0.245 131 I C 2.268 178.327 176.117 -0.097 0.000 1.097 131 I CA 1.524 62.772 61.300 -0.087 0.000 1.363 131 I CB -0.299 37.699 38.000 -0.004 0.000 1.051 131 I HN 0.312 nan 8.210 nan 0.000 0.413 132 I N 0.678 121.223 120.570 -0.040 0.000 2.179 132 I HA -0.274 3.900 4.170 0.007 0.000 0.242 132 I C 2.830 178.911 176.117 -0.060 0.000 1.088 132 I CA 1.339 62.612 61.300 -0.044 0.000 1.357 132 I CB -0.545 37.452 38.000 -0.006 0.000 1.051 132 I HN 0.179 nan 8.210 nan 0.000 0.409 133 A N 1.149 123.939 122.820 -0.050 0.000 1.940 133 A HA -0.180 4.144 4.320 0.007 0.000 0.219 133 A C 2.245 179.767 177.584 -0.104 0.000 1.176 133 A CA 1.424 53.431 52.037 -0.049 0.000 0.631 133 A CB -0.587 18.406 19.000 -0.011 0.000 0.814 133 A HN 0.309 nan 8.150 nan 0.000 0.446 134 I N -0.092 120.366 120.570 -0.186 0.000 2.179 134 I HA -0.205 3.969 4.170 0.007 0.000 0.242 134 I C 2.451 178.478 176.117 -0.150 0.000 1.088 134 I CA 1.232 62.411 61.300 -0.203 0.000 1.357 134 I CB -1.346 36.476 38.000 -0.298 0.000 1.051 134 I HN 0.302 nan 8.210 nan 0.000 0.409 135 L N -0.304 120.840 121.223 -0.132 0.000 2.093 135 L HA -0.169 4.176 4.340 0.007 0.000 0.208 135 L C 2.604 179.485 176.870 0.017 0.000 1.085 135 L CA 0.874 55.671 54.840 -0.072 0.000 0.755 135 L CB -0.490 41.550 42.059 -0.033 0.000 0.904 135 L HN 0.190 nan 8.230 nan 0.000 0.435 136 L N -0.182 120.993 121.223 -0.081 0.000 2.017 136 L HA -0.251 4.094 4.340 0.007 0.000 0.208 136 L C 2.252 178.852 176.870 -0.449 0.000 1.073 136 L CA 1.622 56.322 54.840 -0.233 0.000 0.745 136 L CB -0.485 41.456 42.059 -0.196 0.000 0.894 136 L HN 0.306 nan 8.230 nan 0.000 0.432 137 D N -0.156 120.116 120.400 -0.212 0.000 2.144 137 D HA -0.165 4.479 4.640 0.007 0.000 0.200 137 D C 2.131 178.434 176.300 0.005 0.000 0.978 137 D CA 1.240 55.187 54.000 -0.089 0.000 0.833 137 D CB 0.171 40.961 40.800 -0.017 0.000 0.961 137 D HN 0.252 nan 8.370 nan 0.000 0.470 138 A N -0.645 122.188 122.820 0.022 0.000 1.933 138 A HA -0.208 4.116 4.320 0.007 0.000 0.218 138 A C 2.113 179.900 177.584 0.338 0.000 1.175 138 A CA 1.967 54.064 52.037 0.100 0.000 0.628 138 A CB -1.027 17.917 19.000 -0.093 0.000 0.814 138 A HN 0.476 nan 8.150 nan 0.000 0.444 139 H N -0.724 118.507 119.070 0.270 0.000 2.333 139 H HA -0.090 4.471 4.556 0.008 0.000 0.302 139 H C 1.829 177.314 175.328 0.261 0.000 1.075 139 H CA 2.092 58.286 56.048 0.243 0.000 1.348 139 H CB -0.536 29.288 29.762 0.104 0.000 1.393 139 H HN 0.744 nan 8.280 nan 0.000 0.509 140 H N -0.241 118.878 119.070 0.080 0.000 2.457 140 H HA -0.047 4.513 4.556 0.006 0.000 0.297 140 H C 1.593 176.923 175.328 0.003 0.000 1.092 140 H CA 0.953 56.994 56.048 -0.011 0.000 1.309 140 H CB 0.290 30.076 29.762 0.040 0.000 1.382 140 H HN 0.313 nan 8.280 nan 0.000 0.535 141 K N 0.246 120.742 120.400 0.161 0.000 2.426 141 K HA -0.003 4.322 4.320 0.007 0.000 0.193 141 K C 1.246 177.892 176.600 0.078 0.000 1.028 141 K CA 1.180 57.527 56.287 0.100 0.000 1.047 141 K CB 0.577 33.126 32.500 0.083 0.000 0.821 141 K HN 0.351 nan 8.250 nan 0.000 0.513 142 T N -3.397 111.215 114.554 0.096 0.000 3.043 142 T HA 0.090 4.445 4.350 0.007 0.000 0.272 142 T C -0.398 174.335 174.700 0.055 0.000 0.990 142 T CA -0.398 61.746 62.100 0.073 0.000 0.897 142 T CB -0.033 68.921 68.868 0.143 0.000 1.111 142 T HN 0.010 nan 8.240 nan 0.000 0.529 143 Y N 2.351 122.586 120.300 -0.108 0.000 2.363 143 Y HA 0.540 5.095 4.550 0.009 0.000 0.325 143 Y C -1.454 174.376 175.900 -0.117 0.000 0.984 143 Y CA -1.914 56.116 58.100 -0.117 0.000 1.248 143 Y CB 1.357 39.596 38.460 -0.368 0.000 1.116 143 Y HN 0.056 nan 8.280 nan 0.000 0.470 144 D N 8.432 128.715 120.400 -0.195 0.000 2.428 144 D HA 0.285 4.929 4.640 0.007 0.000 0.221 144 D C -1.895 174.109 176.300 -0.493 0.000 1.123 144 D CA -2.569 51.318 54.000 -0.189 0.000 0.869 144 D CB 1.523 42.268 40.800 -0.092 0.000 1.032 144 D HN 0.310 nan 8.370 nan 0.000 0.506 145 P HA -0.104 nan 4.420 nan 0.000 0.234 145 P C 0.997 177.826 177.300 -0.785 0.000 1.167 145 P CA 0.769 63.508 63.100 -0.601 0.000 0.763 145 P CB -0.007 31.622 31.700 -0.119 0.000 0.835 146 T N -5.285 108.963 114.554 -0.509 0.000 3.043 146 T HA -0.098 4.256 4.350 0.007 0.000 0.263 146 T C 0.920 175.481 174.700 -0.231 0.000 1.094 146 T CA 0.046 61.987 62.100 -0.265 0.000 1.127 146 T CB -1.262 67.525 68.868 -0.135 0.000 0.905 146 T HN 0.064 nan 8.240 nan 0.000 0.490 147 Y N 0.051 120.234 120.300 -0.196 0.000 4.324 147 Y HA -0.310 4.245 4.550 0.007 0.000 0.224 147 Y C 1.875 177.586 175.900 -0.315 0.000 1.113 147 Y CA -0.109 57.723 58.100 -0.446 0.000 1.887 147 Y CB -2.277 35.684 38.460 -0.832 0.000 1.602 147 Y HN 0.444 nan 8.280 nan 0.000 0.654 148 A N 0.085 122.865 122.820 -0.067 0.000 1.940 148 A HA -0.236 4.088 4.320 0.007 0.000 0.219 148 A C 1.976 179.521 177.584 -0.065 0.000 1.176 148 A CA 2.038 54.055 52.037 -0.033 0.000 0.631 148 A CB -0.325 18.662 19.000 -0.021 0.000 0.814 148 A HN 0.549 nan 8.150 nan 0.000 0.446 149 D N -0.755 119.596 120.400 -0.082 0.000 2.263 149 D HA -0.117 4.527 4.640 0.007 0.000 0.208 149 D C 1.267 177.184 176.300 -0.639 0.000 0.971 149 D CA 0.736 54.601 54.000 -0.224 0.000 0.867 149 D CB -0.404 40.283 40.800 -0.187 0.000 0.929 149 D HN 0.451 nan 8.370 nan 0.000 0.492 150 F N 1.462 120.761 119.950 -1.085 0.000 2.287 150 F HA -0.112 4.419 4.527 0.006 0.000 0.301 150 F C 2.193 177.292 175.800 -1.169 0.000 1.069 150 F CA 0.678 57.602 58.000 -1.794 0.000 1.372 150 F CB -0.475 37.635 39.000 -1.483 0.000 1.056 150 F HN -0.049 nan 8.300 nan 0.000 0.523 151 R N -0.129 120.164 120.500 -0.345 0.000 2.237 151 R HA -0.107 4.237 4.340 0.007 0.000 0.219 151 R C 1.133 177.385 176.300 -0.081 0.000 1.080 151 R CA 1.140 57.210 56.100 -0.050 0.000 0.995 151 R CB -0.362 29.960 30.300 0.036 0.000 0.875 151 R HN 0.251 nan 8.270 nan 0.000 0.462 152 D N 0.072 120.345 120.400 -0.211 0.000 2.347 152 D HA 0.006 4.651 4.640 0.007 0.000 0.213 152 D C 0.472 176.862 176.300 0.151 0.000 0.985 152 D CA 0.468 54.456 54.000 -0.019 0.000 0.879 152 D CB 0.098 40.910 40.800 0.020 0.000 0.919 152 D HN 0.118 nan 8.370 nan 0.000 0.526 153 F N 1.095 120.998 119.950 -0.078 0.000 2.403 153 F HA 0.250 4.779 4.527 0.003 0.000 0.320 153 F C 1.494 177.325 175.800 0.051 0.000 1.176 153 F CA -1.078 56.864 58.000 -0.097 0.000 1.206 153 F CB 0.739 39.567 39.000 -0.288 0.000 1.235 153 F HN -0.536 nan 8.300 nan 0.000 0.565 154 R N 2.122 122.776 120.500 0.257 0.000 2.590 154 R HA 0.103 4.447 4.340 0.007 0.000 0.274 154 R C -2.283 174.221 176.300 0.340 0.000 1.061 154 R CA -1.411 54.816 56.100 0.212 0.000 1.081 154 R CB -0.057 30.320 30.300 0.128 0.000 0.984 154 R HN 0.246 nan 8.270 nan 0.000 0.448 155 P HA -0.014 nan 4.420 nan 0.000 0.264 155 P C -2.471 174.904 177.300 0.125 0.000 1.183 155 P CA -0.889 62.328 63.100 0.194 0.000 0.763 155 P CB 0.196 31.964 31.700 0.112 0.000 0.807 156 P HA 0.105 nan 4.420 nan 0.000 0.275 156 P C -0.707 176.586 177.300 -0.011 0.000 1.227 156 P CA -0.033 62.976 63.100 -0.152 0.000 0.781 156 P CB 0.752 32.186 31.700 -0.443 0.000 0.906 157 V N 4.861 124.799 119.914 0.041 0.000 2.409 157 V HA 0.380 4.504 4.120 0.007 0.000 0.290 157 V C 0.615 176.739 176.094 0.049 0.000 1.017 157 V CA -0.524 61.800 62.300 0.039 0.000 0.841 157 V CB 1.380 33.230 31.823 0.046 0.000 1.003 157 V HN 0.548 nan 8.190 nan 0.000 0.426 220 L N 1.207 122.440 121.223 0.016 0.000 3.843 220 L HA -0.289 4.056 4.340 0.007 0.000 0.411 220 L C 1.491 178.378 176.870 0.028 0.000 1.205 220 L CA 0.928 55.776 54.840 0.014 0.000 0.945 220 L CB -2.116 39.940 42.059 -0.006 0.000 1.929 220 L HN 0.699 nan 8.230 nan 0.000 0.934 221 S N -1.983 113.741 115.700 0.040 0.000 2.515 221 S HA 0.021 4.496 4.470 0.007 0.000 0.231 221 S C 1.466 176.110 174.600 0.072 0.000 0.987 221 S CA 0.598 58.827 58.200 0.049 0.000 0.936 221 S CB 0.112 63.340 63.200 0.046 0.000 0.766 221 S HN 0.491 nan 8.310 nan 0.000 0.528 222 M N 0.473 120.123 119.600 0.083 0.000 2.371 222 M HA 0.395 4.879 4.480 0.007 0.000 0.246 222 M C 1.383 177.746 176.300 0.106 0.000 1.103 222 M CA 0.006 55.380 55.300 0.123 0.000 1.010 222 M CB -0.380 32.307 32.600 0.145 0.000 1.457 222 M HN 0.375 nan 8.290 nan 0.000 0.486 223 L N 1.860 123.120 121.223 0.062 0.000 2.056 223 L HA -0.010 4.335 4.340 0.007 0.000 0.207 223 L C -0.896 175.987 176.870 0.022 0.000 1.078 223 L CA 2.284 57.142 54.840 0.031 0.000 0.749 223 L CB -1.638 40.426 42.059 0.008 0.000 0.901 223 L HN 0.059 nan 8.230 nan 0.000 0.433 224 P HA -0.184 nan 4.420 nan 0.000 0.215 224 P C 1.242 178.557 177.300 0.026 0.000 1.157 224 P CA 1.704 64.822 63.100 0.030 0.000 0.868 224 P CB -0.094 31.640 31.700 0.057 0.000 0.788 225 H N -0.436 118.636 119.070 0.002 0.000 2.293 225 H HA -0.044 4.517 4.556 0.008 0.000 0.300 225 H C 1.794 177.046 175.328 -0.126 0.000 1.082 225 H CA 1.535 57.589 56.048 0.010 0.000 1.308 225 H CB -0.958 28.881 29.762 0.128 0.000 1.375 225 H HN -0.066 nan 8.280 nan 0.000 0.495 226 L N -0.315 120.834 121.223 -0.123 0.000 2.201 226 L HA -0.081 4.264 4.340 0.007 0.000 0.212 226 L C 2.782 179.473 176.870 -0.299 0.000 1.105 226 L CA 0.754 55.424 54.840 -0.282 0.000 0.775 226 L CB -0.611 41.363 42.059 -0.142 0.000 0.913 226 L HN 0.427 nan 8.230 nan 0.000 0.440 227 A N 0.103 122.802 122.820 -0.202 0.000 1.877 227 A HA -0.222 4.103 4.320 0.007 0.000 0.216 227 A C 1.926 179.307 177.584 -0.339 0.000 1.186 227 A CA 1.935 53.861 52.037 -0.184 0.000 0.620 227 A CB -0.452 18.487 19.000 -0.102 0.000 0.822 227 A HN 0.310 nan 8.150 nan 0.000 0.443 228 D N -0.226 119.903 120.400 -0.452 0.000 2.117 228 D HA -0.121 4.523 4.640 0.007 0.000 0.197 228 D C 1.925 177.519 176.300 -1.177 0.000 0.987 228 D CA 0.802 54.383 54.000 -0.698 0.000 0.829 228 D CB -0.388 40.013 40.800 -0.666 0.000 0.961 228 D HN 0.386 nan 8.370 nan 0.000 0.460 229 L N 0.567 121.028 121.223 -1.271 0.000 1.989 229 L HA -0.192 4.152 4.340 0.007 0.000 0.211 229 L C 2.244 178.737 176.870 -0.629 0.000 1.071 229 L CA 1.180 55.290 54.840 -1.216 0.000 0.749 229 L CB -0.208 41.336 42.059 -0.858 0.000 0.890 229 L HN -0.059 nan 8.230 nan 0.000 0.431 230 V N -1.014 118.626 119.914 -0.457 0.000 2.343 230 V HA -0.291 3.833 4.120 0.007 0.000 0.247 230 V C 2.727 178.639 176.094 -0.303 0.000 1.051 230 V CA 1.916 64.042 62.300 -0.290 0.000 1.036 230 V CB -0.351 31.352 31.823 -0.199 0.000 0.654 230 V HN 0.487 nan 8.190 nan 0.000 0.451 231 S N -1.293 114.196 115.700 -0.352 0.000 2.356 231 S HA -0.259 4.215 4.470 0.007 0.000 0.223 231 S C 1.980 176.451 174.600 -0.215 0.000 1.032 231 S CA 2.017 60.036 58.200 -0.300 0.000 1.005 231 S CB -0.429 62.603 63.200 -0.278 0.000 0.867 231 S HN 0.702 nan 8.310 nan 0.000 0.449 232 Y N 1.912 121.982 120.300 -0.383 0.000 2.128 232 Y HA -0.119 4.435 4.550 0.006 0.000 0.284 232 Y C 2.536 178.343 175.900 -0.155 0.000 1.154 232 Y CA 2.030 59.985 58.100 -0.241 0.000 1.149 232 Y CB -0.761 37.539 38.460 -0.266 0.000 0.976 232 Y HN 0.251 nan 8.280 nan 0.000 0.505 233 S N 0.554 116.210 115.700 -0.074 0.000 2.368 233 S HA -0.164 4.310 4.470 0.007 0.000 0.225 233 S C 1.897 176.413 174.600 -0.140 0.000 1.030 233 S CA 1.361 59.506 58.200 -0.092 0.000 0.999 233 S CB -0.394 62.790 63.200 -0.027 0.000 0.844 233 S HN 0.417 nan 8.310 nan 0.000 0.459 234 I N 2.159 122.630 120.570 -0.164 0.000 2.163 234 I HA -0.210 3.964 4.170 0.007 0.000 0.243 234 I C 2.509 178.541 176.117 -0.140 0.000 1.085 234 I CA 1.473 62.681 61.300 -0.152 0.000 1.347 234 I CB -1.558 36.306 38.000 -0.226 0.000 1.044 234 I HN 0.416 nan 8.210 nan 0.000 0.408 235 Q N 0.316 120.007 119.800 -0.180 0.000 2.096 235 Q HA -0.216 4.128 4.340 0.007 0.000 0.204 235 Q C 2.180 178.079 176.000 -0.168 0.000 0.982 235 Q CA 1.309 57.010 55.803 -0.170 0.000 0.850 235 Q CB -0.083 28.537 28.738 -0.198 0.000 0.901 235 Q HN 0.413 nan 8.270 nan 0.000 0.422 236 K N 0.112 120.371 120.400 -0.236 0.000 2.097 236 K HA -0.055 4.269 4.320 0.007 0.000 0.205 236 K C 2.104 178.690 176.600 -0.023 0.000 1.050 236 K CA 0.717 56.908 56.287 -0.160 0.000 0.938 236 K CB -0.465 31.901 32.500 -0.224 0.000 0.718 236 K HN 0.086 nan 8.250 nan 0.000 0.442 237 V N 2.053 121.950 119.914 -0.027 0.000 2.427 237 V HA -0.207 3.918 4.120 0.007 0.000 0.248 237 V C 2.308 178.423 176.094 0.034 0.000 1.051 237 V CA 1.152 63.469 62.300 0.029 0.000 1.048 237 V CB -0.371 31.448 31.823 -0.005 0.000 0.666 237 V HN 0.134 nan 8.190 nan 0.000 0.456 238 I N 1.160 121.717 120.570 -0.022 0.000 2.179 238 I HA -0.155 4.019 4.170 0.007 0.000 0.242 238 I C 2.653 178.744 176.117 -0.044 0.000 1.088 238 I CA 2.049 63.324 61.300 -0.041 0.000 1.357 238 I CB -1.923 36.056 38.000 -0.034 0.000 1.051 238 I HN 0.374 nan 8.210 nan 0.000 0.409 239 G N 0.076 108.867 108.800 -0.015 0.000 2.422 239 G HA2 -0.308 3.657 3.960 0.007 0.000 0.218 239 G HA3 -0.308 3.657 3.960 0.007 0.000 0.218 239 G C 1.720 176.627 174.900 0.010 0.000 1.146 239 G CA 0.467 45.564 45.100 -0.005 0.000 0.769 239 G HN 0.320 nan 8.290 nan 0.000 0.547 240 F N 2.404 122.301 119.950 -0.088 0.000 2.084 240 F HA 0.099 4.629 4.527 0.005 0.000 0.296 240 F C 2.809 178.502 175.800 -0.178 0.000 1.111 240 F CA 1.351 59.301 58.000 -0.084 0.000 1.224 240 F CB -0.483 38.493 39.000 -0.041 0.000 0.991 240 F HN 0.223 nan 8.300 nan 0.000 0.471 241 A N 0.622 123.297 122.820 -0.242 0.000 1.917 241 A HA -0.272 4.053 4.320 0.007 0.000 0.219 241 A C 2.243 179.350 177.584 -0.795 0.000 1.182 241 A CA 2.135 53.771 52.037 -0.668 0.000 0.633 241 A CB -0.865 17.677 19.000 -0.764 0.000 0.819 241 A HN 0.498 nan 8.150 nan 0.000 0.448 242 K N -1.052 119.109 120.400 -0.398 0.000 2.280 242 K HA -0.025 4.299 4.320 0.007 0.000 0.202 242 K C 1.573 178.116 176.600 -0.095 0.000 1.047 242 K CA 1.352 57.581 56.287 -0.096 0.000 0.942 242 K CB -0.225 32.276 32.500 0.002 0.000 0.739 242 K HN 0.570 nan 8.250 nan 0.000 0.457 243 M N 0.704 120.161 119.600 -0.237 0.000 2.495 243 M HA 0.069 4.554 4.480 0.007 0.000 0.237 243 M C -0.046 176.091 176.300 -0.272 0.000 1.131 243 M CA 0.093 55.261 55.300 -0.221 0.000 1.032 243 M CB 0.329 32.788 32.600 -0.234 0.000 1.513 243 M HN -0.098 nan 8.290 nan 0.000 0.488 244 I N 2.696 123.063 120.570 -0.339 0.000 2.581 244 I HA 0.093 4.267 4.170 0.007 0.000 0.285 244 I C -2.118 173.960 176.117 -0.065 0.000 1.129 244 I CA -2.424 58.721 61.300 -0.259 0.000 1.397 244 I CB -0.716 37.142 38.000 -0.237 0.000 1.399 244 I HN -0.210 nan 8.210 nan 0.000 0.537 245 P HA 0.092 nan 4.420 nan 0.000 0.258 245 P C 0.960 178.279 177.300 0.032 0.000 1.187 245 P CA 0.889 63.982 63.100 -0.012 0.000 0.767 245 P CB 0.432 32.119 31.700 -0.021 0.000 0.770 246 G N 3.098 111.926 108.800 0.047 0.000 2.254 246 G HA2 -0.373 3.592 3.960 0.007 0.000 0.225 246 G HA3 -0.373 3.592 3.960 0.007 0.000 0.225 246 G C 0.889 175.822 174.900 0.054 0.000 1.003 246 G CA 0.120 45.245 45.100 0.042 0.000 0.622 246 G HN 0.480 nan 8.290 nan 0.000 0.507 247 F N 3.061 122.983 119.950 -0.046 0.000 2.161 247 F HA -0.080 4.450 4.527 0.004 0.000 0.300 247 F C 2.760 178.540 175.800 -0.034 0.000 1.089 247 F CA 2.377 60.351 58.000 -0.043 0.000 1.282 247 F CB -0.099 38.862 39.000 -0.064 0.000 1.010 247 F HN 0.395 nan 8.300 nan 0.000 0.485 248 R N -0.393 120.134 120.500 0.045 0.000 2.285 248 R HA -0.081 4.263 4.340 0.007 0.000 0.213 248 R C 0.882 177.128 176.300 -0.090 0.000 1.068 248 R CA 1.507 57.594 56.100 -0.022 0.000 1.004 248 R CB -0.775 29.549 30.300 0.040 0.000 0.873 248 R HN 0.234 nan 8.270 nan 0.000 0.467 249 D N 0.893 121.234 120.400 -0.098 0.000 2.349 249 D HA 0.109 4.754 4.640 0.007 0.000 0.215 249 D C 0.608 176.834 176.300 -0.124 0.000 1.016 249 D CA 0.259 54.208 54.000 -0.085 0.000 0.870 249 D CB 0.231 41.001 40.800 -0.051 0.000 0.917 249 D HN 0.218 nan 8.370 nan 0.000 0.524 250 L N 0.912 122.006 121.223 -0.216 0.000 2.468 250 L HA 0.167 4.511 4.340 0.007 0.000 0.254 250 L C 1.205 177.959 176.870 -0.192 0.000 1.171 250 L CA -0.514 54.189 54.840 -0.229 0.000 0.809 250 L CB 0.543 42.379 42.059 -0.373 0.000 1.155 250 L HN -0.067 nan 8.230 nan 0.000 0.473 251 T N -2.730 111.737 114.554 -0.145 0.000 2.898 251 T HA 0.011 4.366 4.350 0.007 0.000 0.301 251 T C 1.155 175.786 174.700 -0.115 0.000 1.049 251 T CA -0.185 61.853 62.100 -0.105 0.000 1.095 251 T CB 1.397 70.223 68.868 -0.071 0.000 0.976 251 T HN 0.626 nan 8.240 nan 0.000 0.539 252 S N 0.941 116.594 115.700 -0.079 0.000 2.374 252 S HA -0.199 4.275 4.470 0.007 0.000 0.227 252 S C 1.445 176.015 174.600 -0.049 0.000 1.037 252 S CA 1.997 60.161 58.200 -0.060 0.000 1.024 252 S CB -0.894 62.286 63.200 -0.033 0.000 0.861 252 S HN 0.819 nan 8.310 nan 0.000 0.456 253 D N 0.892 121.266 120.400 -0.044 0.000 2.117 253 D HA -0.051 4.593 4.640 0.007 0.000 0.197 253 D C 1.743 178.022 176.300 -0.035 0.000 0.987 253 D CA 1.302 55.284 54.000 -0.029 0.000 0.829 253 D CB -0.369 40.416 40.800 -0.025 0.000 0.961 253 D HN 0.383 nan 8.370 nan 0.000 0.460 254 D N 0.096 120.458 120.400 -0.064 0.000 2.117 254 D HA -0.105 4.539 4.640 0.007 0.000 0.198 254 D C 2.088 178.338 176.300 -0.084 0.000 0.982 254 D CA 0.712 54.668 54.000 -0.073 0.000 0.828 254 D CB -0.208 40.529 40.800 -0.106 0.000 0.967 254 D HN 0.312 nan 8.370 nan 0.000 0.464 255 Q N -0.067 119.636 119.800 -0.160 0.000 2.061 255 Q HA -0.141 4.204 4.340 0.007 0.000 0.204 255 Q C 2.227 178.287 176.000 0.099 0.000 0.984 255 Q CA 0.769 56.489 55.803 -0.138 0.000 0.846 255 Q CB 0.032 28.649 28.738 -0.203 0.000 0.902 255 Q HN 0.302 nan 8.270 nan 0.000 0.421 256 I N 0.197 120.794 120.570 0.045 0.000 2.179 256 I HA -0.221 3.954 4.170 0.007 0.000 0.242 256 I C 2.387 178.541 176.117 0.061 0.000 1.088 256 I CA 1.107 62.443 61.300 0.059 0.000 1.357 256 I CB -1.138 36.879 38.000 0.029 0.000 1.051 256 I HN 0.069 nan 8.210 nan 0.000 0.409 257 V N 1.141 121.079 119.914 0.041 0.000 2.287 257 V HA -0.270 3.855 4.120 0.007 0.000 0.248 257 V C 2.624 178.752 176.094 0.057 0.000 1.053 257 V CA 1.577 63.900 62.300 0.038 0.000 1.027 257 V CB -0.553 31.281 31.823 0.019 0.000 0.646 257 V HN 0.330 nan 8.190 nan 0.000 0.447 258 L N -1.012 120.263 121.223 0.086 0.000 2.046 258 L HA -0.170 4.174 4.340 0.007 0.000 0.208 258 L C 2.387 179.326 176.870 0.116 0.000 1.077 258 L CA 1.431 56.342 54.840 0.119 0.000 0.747 258 L CB -0.492 41.692 42.059 0.209 0.000 0.896 258 L HN 0.296 nan 8.230 nan 0.000 0.432 259 L N -0.482 120.825 121.223 0.139 0.000 2.072 259 L HA -0.179 4.166 4.340 0.007 0.000 0.205 259 L C 2.643 179.557 176.870 0.073 0.000 1.079 259 L CA 1.254 56.152 54.840 0.096 0.000 0.752 259 L CB -0.377 41.745 42.059 0.105 0.000 0.906 259 L HN 0.176 nan 8.230 nan 0.000 0.436 260 K N -0.159 120.285 120.400 0.074 0.000 2.097 260 K HA -0.147 4.177 4.320 0.007 0.000 0.206 260 K C 2.306 178.938 176.600 0.054 0.000 1.049 260 K CA 1.775 58.109 56.287 0.079 0.000 0.933 260 K CB -0.158 32.381 32.500 0.066 0.000 0.717 260 K HN 0.394 nan 8.250 nan 0.000 0.442 261 S N 0.285 116.002 115.700 0.029 0.000 2.425 261 S HA -0.072 4.403 4.470 0.007 0.000 0.225 261 S C 2.037 176.618 174.600 -0.032 0.000 1.024 261 S CA 1.068 59.264 58.200 -0.008 0.000 0.951 261 S CB -0.011 63.189 63.200 0.000 0.000 0.796 261 S HN 0.268 nan 8.310 nan 0.000 0.498 262 S N 1.445 117.140 115.700 -0.008 0.000 2.503 262 S HA 0.480 4.955 4.470 0.007 0.000 0.215 262 S C 2.008 176.587 174.600 -0.035 0.000 1.003 262 S CA 0.323 58.506 58.200 -0.028 0.000 0.910 262 S CB -0.420 62.778 63.200 -0.003 0.000 0.790 262 S HN 0.659 nan 8.310 nan 0.000 0.514 263 A N 2.716 125.542 122.820 0.011 0.000 1.881 263 A HA -0.169 4.155 4.320 0.007 0.000 0.219 263 A C 2.124 179.714 177.584 0.010 0.000 1.215 263 A CA 2.081 54.149 52.037 0.052 0.000 0.648 263 A CB -1.176 17.931 19.000 0.180 0.000 0.832 263 A HN 0.595 nan 8.150 nan 0.000 0.455 264 I N 0.041 120.557 120.570 -0.089 0.000 2.286 264 I HA -0.211 3.964 4.170 0.007 0.000 0.248 264 I C 2.167 178.132 176.117 -0.253 0.000 1.115 264 I CA 2.045 63.176 61.300 -0.282 0.000 1.392 264 I CB -0.492 37.084 38.000 -0.707 0.000 1.065 264 I HN 0.514 nan 8.210 nan 0.000 0.418 265 E N -0.418 119.655 120.200 -0.210 0.000 2.051 265 E HA -0.183 4.172 4.350 0.007 0.000 0.192 265 E C 2.240 178.760 176.600 -0.134 0.000 0.991 265 E CA 1.769 58.050 56.400 -0.198 0.000 0.799 265 E CB -0.219 29.386 29.700 -0.159 0.000 0.748 265 E HN 0.384 nan 8.360 nan 0.000 0.449 266 V N 1.720 121.581 119.914 -0.089 0.000 2.490 266 V HA -0.230 3.894 4.120 0.007 0.000 0.250 266 V C 2.192 178.264 176.094 -0.037 0.000 1.061 266 V CA 1.046 63.305 62.300 -0.069 0.000 1.064 266 V CB -0.384 31.404 31.823 -0.059 0.000 0.670 266 V HN 0.280 nan 8.190 nan 0.000 0.461 267 I N -0.429 120.119 120.570 -0.036 0.000 2.252 267 I HA -0.230 3.944 4.170 0.007 0.000 0.245 267 I C 2.422 178.552 176.117 0.021 0.000 1.102 267 I CA 1.856 63.154 61.300 -0.002 0.000 1.385 267 I CB -1.024 36.952 38.000 -0.040 0.000 1.064 267 I HN 0.314 nan 8.210 nan 0.000 0.414 268 M N -0.254 119.318 119.600 -0.046 0.000 2.159 268 M HA -0.214 4.270 4.480 0.007 0.000 0.263 268 M C 2.406 178.825 176.300 0.198 0.000 1.063 268 M CA 1.671 56.973 55.300 0.004 0.000 1.110 268 M CB -0.309 32.179 32.600 -0.187 0.000 1.374 268 M HN 0.194 nan 8.290 nan 0.000 0.411 269 L N 0.507 121.815 121.223 0.141 0.000 2.005 269 L HA -0.213 4.132 4.340 0.007 0.000 0.207 269 L C 2.921 179.939 176.870 0.248 0.000 1.072 269 L CA 1.483 56.459 54.840 0.226 0.000 0.744 269 L CB -0.399 41.693 42.059 0.054 0.000 0.895 269 L HN 0.329 nan 8.230 nan 0.000 0.433 270 R N -0.387 120.217 120.500 0.174 0.000 2.152 270 R HA -0.139 4.205 4.340 0.007 0.000 0.232 270 R C 2.090 178.665 176.300 0.458 0.000 1.117 270 R CA 1.587 57.867 56.100 0.300 0.000 0.981 270 R CB -0.909 29.561 30.300 0.283 0.000 0.870 270 R HN 0.452 nan 8.270 nan 0.000 0.451 271 S N 0.649 116.608 115.700 0.433 0.000 2.474 271 S HA -0.169 4.306 4.470 0.007 0.000 0.235 271 S C 1.709 176.694 174.600 0.642 0.000 0.997 271 S CA 1.031 59.565 58.200 0.556 0.000 0.949 271 S CB -0.669 62.779 63.200 0.414 0.000 0.766 271 S HN 0.554 nan 8.310 nan 0.000 0.517 272 N N 1.202 120.183 118.700 0.468 0.000 2.348 272 N HA -0.216 4.529 4.740 0.007 0.000 0.185 272 N C 1.949 177.616 175.510 0.262 0.000 1.019 272 N CA 1.195 54.441 53.050 0.327 0.000 0.880 272 N CB -0.225 38.377 38.487 0.190 0.000 0.965 272 N HN 0.740 nan 8.380 nan 0.000 0.437 273 Q N 0.384 120.315 119.800 0.218 0.000 2.224 273 Q HA -0.075 4.270 4.340 0.007 0.000 0.203 273 Q C 1.704 177.877 176.000 0.288 0.000 0.970 273 Q CA 1.572 57.436 55.803 0.103 0.000 0.865 273 Q CB 0.091 28.730 28.738 -0.165 0.000 0.922 273 Q HN 0.401 nan 8.270 nan 0.000 0.445 274 S N -1.152 114.828 115.700 0.467 0.000 2.517 274 S HA 0.089 4.563 4.470 0.007 0.000 0.214 274 S C 0.322 175.108 174.600 0.311 0.000 0.991 274 S CA -0.713 57.741 58.200 0.424 0.000 0.906 274 S CB -0.105 63.366 63.200 0.452 0.000 0.789 274 S HN 0.331 nan 8.310 nan 0.000 0.513 275 F N 3.290 123.327 119.950 0.145 0.000 2.518 275 F HA 0.488 5.019 4.527 0.007 0.000 0.359 275 F C 0.305 176.035 175.800 -0.118 0.000 1.118 275 F CA 0.453 58.342 58.000 -0.184 0.000 1.287 275 F CB 1.098 39.894 39.000 -0.340 0.000 1.132 275 F HN 0.071 nan 8.300 nan 0.000 0.587 276 T N 7.294 121.306 114.554 -0.904 0.000 2.937 276 T HA 0.273 4.627 4.350 0.007 0.000 0.297 276 T C 0.678 174.934 174.700 -0.740 0.000 0.991 276 T CA -0.743 61.022 62.100 -0.558 0.000 0.990 276 T CB 0.849 69.530 68.868 -0.311 0.000 0.991 276 T HN 0.759 nan 8.240 nan 0.000 0.440 277 M N 2.623 122.000 119.600 -0.373 0.000 2.630 277 M HA 0.019 4.503 4.480 0.007 0.000 0.254 277 M C 0.982 177.171 176.300 -0.185 0.000 1.092 277 M CA 0.810 55.975 55.300 -0.225 0.000 1.087 277 M CB -0.251 32.327 32.600 -0.036 0.000 1.453 277 M HN 0.624 nan 8.290 nan 0.000 0.509 278 D N 1.728 122.013 120.400 -0.193 0.000 2.123 278 D HA -0.168 4.476 4.640 0.007 0.000 0.196 278 D C 0.873 177.093 176.300 -0.134 0.000 0.992 278 D CA 1.514 55.434 54.000 -0.133 0.000 0.833 278 D CB -0.043 40.685 40.800 -0.120 0.000 0.954 278 D HN 0.535 nan 8.370 nan 0.000 0.455 279 D N -1.820 118.463 120.400 -0.194 0.000 2.740 279 D HA 0.002 4.646 4.640 0.007 0.000 0.305 279 D C -0.170 176.009 176.300 -0.203 0.000 1.583 279 D CA -0.266 53.643 54.000 -0.152 0.000 0.790 279 D CB -0.238 40.495 40.800 -0.112 0.000 1.187 279 D HN -0.166 nan 8.370 nan 0.000 0.447 280 M N 0.589 119.985 119.600 -0.340 0.000 2.212 280 M HA -0.177 4.307 4.480 0.007 0.000 0.193 280 M C -0.458 175.573 176.300 -0.449 0.000 0.493 280 M CA 0.872 55.930 55.300 -0.403 0.000 0.427 280 M CB -3.061 29.521 32.600 -0.029 0.000 1.120 280 M HN 0.534 nan 8.290 nan 0.000 0.929 281 S N -1.733 113.535 115.700 -0.719 0.000 2.618 281 S HA 0.770 5.244 4.470 0.007 0.000 0.277 281 S C -0.858 173.517 174.600 -0.375 0.000 1.138 281 S CA -0.931 57.071 58.200 -0.330 0.000 0.844 281 S CB 2.192 65.345 63.200 -0.078 0.000 1.127 281 S HN 0.467 nan 8.310 nan 0.000 0.474 282 W N 2.070 123.467 121.300 0.162 0.000 2.357 282 W HA 0.301 4.966 4.660 0.009 0.000 0.317 282 W C -0.361 176.210 176.519 0.087 0.000 1.101 282 W CA -0.284 57.206 57.345 0.242 0.000 1.380 282 W CB 0.886 30.620 29.460 0.455 0.000 1.266 282 W HN 0.705 nan 8.180 nan 0.000 0.419 283 D N 3.043 123.516 120.400 0.121 0.000 2.428 283 D HA 0.176 4.821 4.640 0.007 0.000 0.221 283 D C -0.392 175.841 176.300 -0.112 0.000 1.123 283 D CA -0.165 53.824 54.000 -0.019 0.000 0.869 283 D CB 0.744 41.513 40.800 -0.052 0.000 1.032 283 D HN 0.147 nan 8.370 nan 0.000 0.506 284 C N 3.202 122.341 119.300 -0.268 0.000 2.565 284 C HA 0.536 5.000 4.460 0.007 0.000 0.451 284 C C 1.590 176.338 174.990 -0.403 0.000 1.301 284 C CA -0.053 58.478 59.018 -0.811 0.000 1.638 284 C CB -0.795 26.330 27.740 -1.024 0.000 2.236 284 C HN 0.894 nan 8.230 nan 0.000 0.603 285 G N 1.853 110.608 108.800 -0.075 0.000 2.383 285 G HA2 -0.227 3.737 3.960 0.007 0.000 0.229 285 G HA3 -0.227 3.737 3.960 0.007 0.000 0.229 285 G C 0.237 175.129 174.900 -0.013 0.000 1.089 285 G CA 0.579 45.712 45.100 0.056 0.000 0.640 285 G HN 1.076 nan 8.290 nan 0.000 0.510 286 S N -1.488 114.172 115.700 -0.067 0.000 2.671 286 S HA 0.662 5.136 4.470 0.007 0.000 0.277 286 S C 0.351 174.839 174.600 -0.188 0.000 1.165 286 S CA 0.571 58.688 58.200 -0.137 0.000 0.822 286 S CB 1.852 64.928 63.200 -0.207 0.000 1.150 286 S HN 0.503 nan 8.310 nan 0.000 0.479 287 Q N 0.822 120.509 119.800 -0.188 0.000 2.096 287 Q HA -0.106 4.238 4.340 0.007 0.000 0.204 287 Q C 1.067 176.929 176.000 -0.230 0.000 0.982 287 Q CA 2.604 58.303 55.803 -0.174 0.000 0.850 287 Q CB -0.838 27.818 28.738 -0.136 0.000 0.901 287 Q HN 0.820 nan 8.270 nan 0.000 0.422 288 D N -1.238 118.957 120.400 -0.343 0.000 2.149 288 D HA -0.165 4.480 4.640 0.007 0.000 0.198 288 D C 0.254 176.375 176.300 -0.299 0.000 0.990 288 D CA 1.232 54.990 54.000 -0.403 0.000 0.839 288 D CB -0.035 40.351 40.800 -0.689 0.000 0.948 288 D HN 0.474 nan 8.370 nan 0.000 0.460 289 Y N -0.308 119.866 120.300 -0.210 0.000 2.811 289 Y HA 0.254 4.809 4.550 0.009 0.000 0.330 289 Y C 0.359 175.829 175.900 -0.716 0.000 1.081 289 Y CA -0.735 57.156 58.100 -0.349 0.000 1.408 289 Y CB 0.211 38.631 38.460 -0.067 0.000 1.235 289 Y HN -0.269 nan 8.280 nan 0.000 0.529 290 K N 1.377 121.452 120.400 -0.540 0.000 2.425 290 K HA 0.322 4.647 4.320 0.007 0.000 0.259 290 K C -1.685 174.706 176.600 -0.349 0.000 0.978 290 K CA -0.507 55.559 56.287 -0.368 0.000 0.883 290 K CB 0.613 33.011 32.500 -0.170 0.000 1.110 290 K HN 0.138 nan 8.250 nan 0.000 0.436 291 Y N 2.765 123.244 120.300 0.299 0.000 2.330 291 Y HA 0.249 4.803 4.550 0.007 0.000 0.336 291 Y C 0.365 176.516 175.900 0.418 0.000 1.036 291 Y CA -0.801 57.504 58.100 0.342 0.000 1.125 291 Y CB 1.086 39.760 38.460 0.356 0.000 1.194 291 Y HN 0.661 nan 8.280 nan 0.000 0.469 292 D N -0.252 120.416 120.400 0.446 0.000 0.000 292 D HA 0.214 4.859 4.640 0.007 0.000 0.000 292 D C 0.629 177.154 176.300 0.374 0.000 0.000 292 D CA -0.874 53.345 54.000 0.365 0.000 0.000 292 D CB 0.799 41.715 40.800 0.192 0.000 0.000 292 D HN 0.279 nan 8.370 nan 0.000 0.000 293 V N -0.204 119.892 119.914 0.303 0.000 2.317 293 V HA -0.278 3.846 4.120 0.007 0.000 0.251 293 V C 2.515 178.736 176.094 0.212 0.000 1.065 293 V CA 2.774 65.233 62.300 0.265 0.000 1.049 293 V CB -0.929 31.011 31.823 0.194 0.000 0.651 293 V HN 0.876 nan 8.190 nan 0.000 0.450 294 T N -1.168 113.491 114.554 0.175 0.000 2.867 294 T HA -0.183 4.171 4.350 0.007 0.000 0.268 294 T C 1.598 176.392 174.700 0.156 0.000 1.057 294 T CA 1.657 63.842 62.100 0.141 0.000 1.136 294 T CB -0.363 68.570 68.868 0.109 0.000 0.874 294 T HN 0.554 nan 8.240 nan 0.000 0.466 295 D N 0.581 121.100 120.400 0.199 0.000 2.117 295 D HA -0.042 4.603 4.640 0.007 0.000 0.198 295 D C 2.258 178.676 176.300 0.196 0.000 0.982 295 D CA 0.882 55.011 54.000 0.215 0.000 0.828 295 D CB -0.403 40.585 40.800 0.314 0.000 0.967 295 D HN 0.320 nan 8.370 nan 0.000 0.464 296 V N 0.858 120.901 119.914 0.215 0.000 2.343 296 V HA -0.213 3.911 4.120 0.007 0.000 0.247 296 V C 2.624 178.832 176.094 0.190 0.000 1.051 296 V CA 1.736 64.152 62.300 0.193 0.000 1.036 296 V CB -0.587 31.359 31.823 0.206 0.000 0.654 296 V HN 0.176 nan 8.190 nan 0.000 0.451 297 S N -0.291 115.511 115.700 0.171 0.000 2.370 297 S HA -0.233 4.241 4.470 0.007 0.000 0.226 297 S C 1.825 176.482 174.600 0.096 0.000 1.033 297 S CA 1.576 59.856 58.200 0.134 0.000 1.011 297 S CB -0.283 62.987 63.200 0.116 0.000 0.852 297 S HN 0.643 nan 8.310 nan 0.000 0.457 298 K N 0.565 121.025 120.400 0.100 0.000 2.589 298 K HA 0.184 4.509 4.320 0.007 0.000 0.192 298 K C 1.214 177.851 176.600 0.061 0.000 1.029 298 K CA 0.498 56.830 56.287 0.075 0.000 1.031 298 K CB -0.017 32.535 32.500 0.087 0.000 0.821 298 K HN 0.393 nan 8.250 nan 0.000 0.502 299 A N -0.037 122.820 122.820 0.062 0.000 2.390 299 A HA 0.334 4.659 4.320 0.007 0.000 0.232 299 A C 1.257 178.790 177.584 -0.085 0.000 1.233 299 A CA 0.452 52.505 52.037 0.027 0.000 0.907 299 A CB 0.284 19.337 19.000 0.088 0.000 0.967 299 A HN 0.325 nan 8.150 nan 0.000 0.512 300 G N -1.136 107.615 108.800 -0.082 0.000 2.179 300 G HA2 -0.160 3.804 3.960 0.007 0.000 0.220 300 G HA3 -0.160 3.804 3.960 0.007 0.000 0.220 300 G C 0.037 174.806 174.900 -0.220 0.000 0.990 300 G CA 0.087 45.088 45.100 -0.164 0.000 0.646 300 G HN 0.577 nan 8.290 nan 0.000 0.517 301 H N 1.010 120.097 119.070 0.028 0.000 2.488 301 H HA 0.657 5.217 4.556 0.007 0.000 0.347 301 H C 0.889 176.238 175.328 0.036 0.000 1.174 301 H CA 0.890 56.954 56.048 0.027 0.000 1.307 301 H CB 1.479 31.268 29.762 0.044 0.000 1.517 301 H HN 0.452 nan 8.280 nan 0.000 0.554 302 T N -1.524 113.141 114.554 0.185 0.000 2.938 302 T HA 0.193 4.547 4.350 0.007 0.000 0.285 302 T C 1.276 176.038 174.700 0.104 0.000 1.028 302 T CA -0.894 61.273 62.100 0.111 0.000 1.005 302 T CB 1.177 70.088 68.868 0.072 0.000 1.157 302 T HN 0.254 nan 8.240 nan 0.000 0.550 303 L N 0.503 121.775 121.223 0.081 0.000 2.191 303 L HA 0.062 4.406 4.340 0.007 0.000 0.212 303 L C 2.650 179.557 176.870 0.061 0.000 1.103 303 L CA 1.757 56.642 54.840 0.075 0.000 0.769 303 L CB -0.912 41.185 42.059 0.063 0.000 0.908 303 L HN 0.961 nan 8.230 nan 0.000 0.438 304 E N -1.287 118.944 120.200 0.051 0.000 2.267 304 E HA -0.248 4.107 4.350 0.007 0.000 0.197 304 E C 1.912 178.530 176.600 0.030 0.000 0.998 304 E CA 1.173 57.595 56.400 0.037 0.000 0.830 304 E CB 0.055 29.773 29.700 0.029 0.000 0.751 304 E HN 0.448 nan 8.360 nan 0.000 0.491 305 L N -0.453 120.791 121.223 0.034 0.000 2.347 305 L HA 0.172 4.517 4.340 0.007 0.000 0.196 305 L C 1.832 178.718 176.870 0.027 0.000 1.072 305 L CA 0.848 55.689 54.840 0.002 0.000 0.817 305 L CB -0.278 41.746 42.059 -0.058 0.000 1.029 305 L HN 0.093 nan 8.230 nan 0.000 0.478 306 I N 0.364 120.972 120.570 0.063 0.000 2.118 306 I HA -0.334 3.840 4.170 0.007 0.000 0.241 306 I C 2.539 178.734 176.117 0.130 0.000 1.070 306 I CA 2.040 63.413 61.300 0.122 0.000 1.327 306 I CB -0.482 37.609 38.000 0.152 0.000 1.034 306 I HN 0.497 nan 8.210 nan 0.000 0.405 307 E N 1.659 121.918 120.200 0.098 0.000 2.023 307 E HA -0.217 4.138 4.350 0.007 0.000 0.196 307 E C -0.597 176.051 176.600 0.080 0.000 1.003 307 E CA 1.806 58.258 56.400 0.087 0.000 0.809 307 E CB -0.857 28.882 29.700 0.066 0.000 0.755 307 E HN 0.309 nan 8.360 nan 0.000 0.449 308 P HA -0.134 nan 4.420 nan 0.000 0.225 308 P C 1.652 179.008 177.300 0.095 0.000 1.148 308 P CA 0.741 63.880 63.100 0.065 0.000 0.779 308 P CB -0.030 31.693 31.700 0.037 0.000 0.780 309 L N -0.336 120.947 121.223 0.101 0.000 2.044 309 L HA -0.007 4.337 4.340 0.007 0.000 0.205 309 L C 2.460 179.436 176.870 0.176 0.000 1.075 309 L CA 1.501 56.430 54.840 0.149 0.000 0.747 309 L CB -1.197 40.962 42.059 0.166 0.000 0.903 309 L HN -0.208 nan 8.230 nan 0.000 0.435 310 I N -0.482 120.167 120.570 0.131 0.000 2.252 310 I HA -0.282 3.893 4.170 0.007 0.000 0.245 310 I C 2.433 178.517 176.117 -0.056 0.000 1.102 310 I CA 1.207 62.506 61.300 -0.002 0.000 1.385 310 I CB -0.257 37.803 38.000 0.100 0.000 1.064 310 I HN 0.260 nan 8.210 nan 0.000 0.414 311 K N 1.036 121.455 120.400 0.030 0.000 2.103 311 K HA -0.239 4.086 4.320 0.007 0.000 0.207 311 K C 1.978 178.575 176.600 -0.005 0.000 1.048 311 K CA 1.612 57.910 56.287 0.019 0.000 0.930 311 K CB -0.448 32.080 32.500 0.047 0.000 0.716 311 K HN 0.214 nan 8.250 nan 0.000 0.444 312 F N 1.095 120.989 119.950 -0.094 0.000 2.084 312 F HA -0.207 4.324 4.527 0.007 0.000 0.296 312 F C 2.003 177.700 175.800 -0.171 0.000 1.111 312 F CA 1.447 59.388 58.000 -0.099 0.000 1.224 312 F CB -0.275 38.683 39.000 -0.070 0.000 0.991 312 F HN 0.050 nan 8.300 nan 0.000 0.471 313 Q N 0.488 120.109 119.800 -0.299 0.000 2.061 313 Q HA -0.165 4.179 4.340 0.007 0.000 0.204 313 Q C 2.588 178.242 176.000 -0.576 0.000 0.984 313 Q CA 1.829 57.215 55.803 -0.695 0.000 0.846 313 Q CB -1.225 26.537 28.738 -1.627 0.000 0.902 313 Q HN 0.428 nan 8.270 nan 0.000 0.421 314 V N 0.527 120.216 119.914 -0.376 0.000 2.287 314 V HA -0.216 3.908 4.120 0.007 0.000 0.248 314 V C 2.315 178.326 176.094 -0.138 0.000 1.053 314 V CA 2.075 64.308 62.300 -0.111 0.000 1.027 314 V CB -1.168 30.642 31.823 -0.021 0.000 0.646 314 V HN 0.487 nan 8.190 nan 0.000 0.447 315 G N -0.674 108.006 108.800 -0.201 0.000 2.422 315 G HA2 -0.216 3.749 3.960 0.007 0.000 0.218 315 G HA3 -0.216 3.749 3.960 0.007 0.000 0.218 315 G C 1.544 176.293 174.900 -0.251 0.000 1.140 315 G CA 0.956 45.941 45.100 -0.191 0.000 0.775 315 G HN 0.427 nan 8.290 nan 0.000 0.545 316 L N 0.371 121.341 121.223 -0.421 0.000 2.072 316 L HA 0.214 4.558 4.340 0.007 0.000 0.205 316 L C 2.568 179.327 176.870 -0.186 0.000 1.079 316 L CA 1.862 56.471 54.840 -0.385 0.000 0.752 316 L CB -0.479 41.217 42.059 -0.605 0.000 0.906 316 L HN 0.078 nan 8.230 nan 0.000 0.436 317 K N -0.237 120.077 120.400 -0.145 0.000 2.097 317 K HA -0.121 4.203 4.320 0.007 0.000 0.206 317 K C 1.962 178.547 176.600 -0.026 0.000 1.049 317 K CA 1.145 57.409 56.287 -0.038 0.000 0.933 317 K CB -0.066 32.459 32.500 0.041 0.000 0.717 317 K HN 0.137 nan 8.250 nan 0.000 0.442 318 K N 0.330 120.703 120.400 -0.045 0.000 2.280 318 K HA -0.085 4.239 4.320 0.007 0.000 0.202 318 K C 1.814 178.403 176.600 -0.018 0.000 1.047 318 K CA 0.956 57.228 56.287 -0.025 0.000 0.942 318 K CB -0.160 32.319 32.500 -0.036 0.000 0.739 318 K HN 0.271 nan 8.250 nan 0.000 0.457 319 L N 0.334 121.535 121.223 -0.037 0.000 2.395 319 L HA -0.058 4.286 4.340 0.007 0.000 0.218 319 L C -0.295 176.591 176.870 0.027 0.000 1.130 319 L CA 0.145 54.969 54.840 -0.026 0.000 0.826 319 L CB -0.738 41.285 42.059 -0.059 0.000 0.941 319 L HN 0.237 nan 8.230 nan 0.000 0.451 320 N N 0.393 119.116 118.700 0.038 0.000 2.714 320 N HA -0.187 4.558 4.740 0.007 0.000 0.252 320 N C -0.397 175.203 175.510 0.150 0.000 1.014 320 N CA 0.383 53.484 53.050 0.084 0.000 0.735 320 N CB -1.615 36.935 38.487 0.104 0.000 0.924 320 N HN 0.235 nan 8.380 nan 0.000 0.540 321 L N 0.246 121.535 121.223 0.111 0.000 2.506 321 L HA 0.016 4.360 4.340 0.007 0.000 0.281 321 L C 1.348 178.364 176.870 0.243 0.000 1.228 321 L CA 0.331 55.264 54.840 0.154 0.000 0.850 321 L CB 0.226 42.346 42.059 0.102 0.000 1.110 321 L HN 0.379 nan 8.230 nan 0.000 0.496 322 H N 0.959 120.138 119.070 0.180 0.000 2.615 322 H HA -0.026 4.534 4.556 0.007 0.000 0.363 322 H C 0.652 176.013 175.328 0.056 0.000 1.148 322 H CA -0.434 55.685 56.048 0.118 0.000 1.401 322 H CB 1.330 31.213 29.762 0.201 0.000 1.461 322 H HN 0.661 nan 8.280 nan 0.000 0.588 323 E N 1.965 122.254 120.200 0.149 0.000 2.160 323 E HA -0.243 4.111 4.350 0.007 0.000 0.195 323 E C 1.098 177.731 176.600 0.055 0.000 0.991 323 E CA 1.369 57.823 56.400 0.090 0.000 0.810 323 E CB 0.216 29.980 29.700 0.106 0.000 0.742 323 E HN 0.609 nan 8.360 nan 0.000 0.466 324 E N 0.638 120.836 120.200 -0.004 0.000 2.085 324 E HA -0.201 4.154 4.350 0.007 0.000 0.194 324 E C 1.858 178.312 176.600 -0.244 0.000 0.994 324 E CA 1.619 57.896 56.400 -0.206 0.000 0.801 324 E CB -0.026 29.348 29.700 -0.543 0.000 0.743 324 E HN 0.375 nan 8.360 nan 0.000 0.453 325 E N -0.905 119.202 120.200 -0.155 0.000 2.107 325 E HA -0.180 4.174 4.350 0.007 0.000 0.191 325 E C 1.893 178.489 176.600 -0.007 0.000 0.982 325 E CA 0.975 57.333 56.400 -0.071 0.000 0.809 325 E CB -0.112 29.611 29.700 0.038 0.000 0.756 325 E HN 0.331 nan 8.360 nan 0.000 0.459 326 H N 0.623 119.642 119.070 -0.084 0.000 2.321 326 H HA -0.122 4.438 4.556 0.007 0.000 0.300 326 H C 2.077 177.299 175.328 -0.176 0.000 1.087 326 H CA 2.102 58.076 56.048 -0.124 0.000 1.319 326 H CB -0.155 29.517 29.762 -0.150 0.000 1.379 326 H HN 0.108 nan 8.280 nan 0.000 0.501 327 V N -1.182 118.631 119.914 -0.168 0.000 2.515 327 V HA -0.118 4.006 4.120 0.007 0.000 0.250 327 V C 2.437 178.519 176.094 -0.021 0.000 1.058 327 V CA 1.667 63.862 62.300 -0.175 0.000 1.064 327 V CB -0.897 30.909 31.823 -0.029 0.000 0.675 327 V HN 0.368 nan 8.190 nan 0.000 0.461 328 L N -0.771 120.424 121.223 -0.047 0.000 2.093 328 L HA -0.054 4.290 4.340 0.007 0.000 0.208 328 L C 2.530 179.395 176.870 -0.009 0.000 1.085 328 L CA 1.554 56.386 54.840 -0.014 0.000 0.755 328 L CB -0.398 41.641 42.059 -0.033 0.000 0.904 328 L HN 0.384 nan 8.230 nan 0.000 0.435 329 L N -0.607 120.581 121.223 -0.058 0.000 2.056 329 L HA -0.192 4.152 4.340 0.007 0.000 0.207 329 L C 2.403 179.229 176.870 -0.074 0.000 1.078 329 L CA 1.724 56.528 54.840 -0.061 0.000 0.749 329 L CB -0.280 41.731 42.059 -0.080 0.000 0.901 329 L HN 0.171 nan 8.230 nan 0.000 0.433 330 M N -1.278 118.232 119.600 -0.149 0.000 2.132 330 M HA -0.161 4.324 4.480 0.007 0.000 0.263 330 M C 2.266 178.612 176.300 0.076 0.000 1.065 330 M CA 1.672 56.895 55.300 -0.129 0.000 1.122 330 M CB -0.541 31.826 32.600 -0.388 0.000 1.365 330 M HN 0.421 nan 8.290 nan 0.000 0.411 331 A N 0.527 123.455 122.820 0.181 0.000 1.930 331 A HA -0.107 4.217 4.320 0.007 0.000 0.217 331 A C 2.034 179.658 177.584 0.066 0.000 1.175 331 A CA 1.312 53.440 52.037 0.152 0.000 0.627 331 A CB -0.811 18.233 19.000 0.073 0.000 0.815 331 A HN 0.454 nan 8.150 nan 0.000 0.443 332 I N -0.960 119.639 120.570 0.048 0.000 2.315 332 I HA -0.263 3.912 4.170 0.007 0.000 0.248 332 I C 2.674 178.810 176.117 0.031 0.000 1.117 332 I CA 1.047 62.372 61.300 0.042 0.000 1.404 332 I CB -0.389 37.636 38.000 0.041 0.000 1.071 332 I HN 0.570 nan 8.210 nan 0.000 0.419 333 C N 1.419 120.728 119.300 0.015 0.000 2.432 333 C HA -0.156 4.309 4.460 0.007 0.000 0.277 333 C C 2.742 177.743 174.990 0.018 0.000 1.249 333 C CA 0.817 59.836 59.018 0.001 0.000 1.725 333 C CB -0.838 26.889 27.740 -0.022 0.000 2.028 333 C HN 0.398 nan 8.230 nan 0.000 0.477 334 I N 0.998 121.589 120.570 0.034 0.000 2.142 334 I HA -0.115 4.059 4.170 0.007 0.000 0.240 334 I C 1.126 177.302 176.117 0.097 0.000 1.078 334 I CA 1.345 62.675 61.300 0.049 0.000 1.343 334 I CB -0.405 37.604 38.000 0.014 0.000 1.046 334 I HN 0.112 nan 8.210 nan 0.000 0.405 335 V N 2.094 122.071 119.914 0.104 0.000 2.056 335 V HA 0.115 4.240 4.120 0.007 0.000 0.267 335 V C 0.036 176.175 176.094 0.074 0.000 1.535 335 V CA 0.005 62.380 62.300 0.125 0.000 1.475 335 V CB -0.750 31.157 31.823 0.139 0.000 1.441 335 V HN 0.164 nan 8.190 nan 0.000 0.500 336 S N 4.482 120.217 115.700 0.058 0.000 2.442 336 S HA 0.376 4.851 4.470 0.007 0.000 0.297 336 S C -1.576 173.041 174.600 0.029 0.000 1.131 336 S CA -0.918 57.303 58.200 0.035 0.000 1.092 336 S CB 1.918 65.130 63.200 0.020 0.000 0.998 336 S HN 0.347 nan 8.310 nan 0.000 0.478 337 P HA -0.106 nan 4.420 nan 0.000 0.218 337 P C 0.777 178.083 177.300 0.010 0.000 1.149 337 P CA 0.863 63.972 63.100 0.016 0.000 0.817 337 P CB 0.024 31.733 31.700 0.015 0.000 0.785 338 D N -1.682 118.723 120.400 0.008 0.000 2.324 338 D HA -0.041 4.603 4.640 0.007 0.000 0.235 338 D C 0.320 176.621 176.300 0.002 0.000 1.095 338 D CA 0.116 54.119 54.000 0.003 0.000 0.871 338 D CB -0.426 40.375 40.800 0.001 0.000 0.906 338 D HN -0.021 nan 8.370 nan 0.000 0.522 339 R N 2.266 122.770 120.500 0.006 0.000 2.537 339 R HA 0.177 4.522 4.340 0.007 0.000 0.280 339 R C -2.089 174.213 176.300 0.004 0.000 1.058 339 R CA -1.585 54.518 56.100 0.005 0.000 1.057 339 R CB -0.508 29.800 30.300 0.014 0.000 0.973 339 R HN 0.209 nan 8.270 nan 0.000 0.438 340 P HA -0.008 nan 4.420 nan 0.000 0.263 340 P C 0.521 177.824 177.300 0.005 0.000 1.195 340 P CA 0.522 63.623 63.100 0.002 0.000 0.762 340 P CB 0.587 32.288 31.700 0.001 0.000 0.799 341 G N 1.815 110.617 108.800 0.004 0.000 2.175 341 G HA2 -0.213 3.752 3.960 0.007 0.000 0.244 341 G HA3 -0.213 3.752 3.960 0.007 0.000 0.244 341 G C 0.056 174.957 174.900 0.001 0.000 0.982 341 G CA -0.149 44.954 45.100 0.004 0.000 0.641 341 G HN 0.532 nan 8.290 nan 0.000 0.527 342 V N 1.879 121.793 119.914 0.001 0.000 2.673 342 V HA 0.183 4.308 4.120 0.007 0.000 0.303 342 V C 1.461 177.550 176.094 -0.008 0.000 1.046 342 V CA 0.635 62.933 62.300 -0.003 0.000 1.126 342 V CB 1.518 33.341 31.823 -0.000 0.000 0.934 342 V HN 0.413 nan 8.190 nan 0.000 0.487 343 Q N 2.182 121.973 119.800 -0.014 0.000 2.178 343 Q HA 0.068 4.413 4.340 0.007 0.000 0.197 343 Q C 0.908 176.898 176.000 -0.017 0.000 0.998 343 Q CA 0.282 56.075 55.803 -0.016 0.000 0.845 343 Q CB -0.291 28.434 28.738 -0.022 0.000 0.943 343 Q HN 0.789 nan 8.270 nan 0.000 0.514 344 D N 1.281 121.666 120.400 -0.025 0.000 2.767 344 D HA 0.175 4.820 4.640 0.007 0.000 0.231 344 D C 0.766 177.055 176.300 -0.020 0.000 1.105 344 D CA 0.067 54.052 54.000 -0.024 0.000 1.024 344 D CB 0.045 40.825 40.800 -0.034 0.000 1.123 344 D HN 0.274 nan 8.370 nan 0.000 0.470 345 A N 2.655 125.468 122.820 -0.012 0.000 1.948 345 A HA -0.229 4.095 4.320 0.007 0.000 0.220 345 A C 2.228 179.810 177.584 -0.004 0.000 1.177 345 A CA 1.097 53.131 52.037 -0.006 0.000 0.636 345 A CB -0.168 18.830 19.000 -0.002 0.000 0.815 345 A HN 0.267 nan 8.150 nan 0.000 0.449 346 K N -0.690 119.706 120.400 -0.006 0.000 2.032 346 K HA -0.096 4.229 4.320 0.007 0.000 0.209 346 K C 1.944 178.541 176.600 -0.005 0.000 1.048 346 K CA 1.026 57.310 56.287 -0.004 0.000 0.927 346 K CB -0.679 31.817 32.500 -0.005 0.000 0.712 346 K HN 0.449 nan 8.250 nan 0.000 0.441 347 L N 1.262 122.478 121.223 -0.012 0.000 2.056 347 L HA -0.126 4.219 4.340 0.007 0.000 0.207 347 L C 2.300 179.163 176.870 -0.011 0.000 1.078 347 L CA 1.296 56.127 54.840 -0.016 0.000 0.749 347 L CB -0.745 41.296 42.059 -0.030 0.000 0.901 347 L HN -0.107 nan 8.230 nan 0.000 0.433 348 V N -0.113 119.795 119.914 -0.011 0.000 2.343 348 V HA -0.284 3.840 4.120 0.007 0.000 0.247 348 V C 2.576 178.681 176.094 0.017 0.000 1.051 348 V CA 1.851 64.153 62.300 0.003 0.000 1.036 348 V CB -0.480 31.345 31.823 0.004 0.000 0.654 348 V HN 0.487 nan 8.190 nan 0.000 0.451 349 E N 0.038 120.246 120.200 0.014 0.000 2.077 349 E HA -0.217 4.138 4.350 0.007 0.000 0.193 349 E C 2.278 178.891 176.600 0.021 0.000 0.989 349 E CA 1.273 57.685 56.400 0.019 0.000 0.800 349 E CB -0.194 29.515 29.700 0.015 0.000 0.746 349 E HN 0.571 nan 8.360 nan 0.000 0.452 350 A N 1.089 123.917 122.820 0.014 0.000 1.908 350 A HA -0.184 4.141 4.320 0.007 0.000 0.218 350 A C 2.136 179.732 177.584 0.020 0.000 1.181 350 A CA 1.364 53.409 52.037 0.014 0.000 0.627 350 A CB -0.622 18.383 19.000 0.007 0.000 0.818 350 A HN 0.304 nan 8.150 nan 0.000 0.445 351 I N -0.838 119.745 120.570 0.022 0.000 2.179 351 I HA -0.294 3.880 4.170 0.007 0.000 0.242 351 I C 2.836 178.977 176.117 0.040 0.000 1.088 351 I CA 1.791 63.110 61.300 0.031 0.000 1.357 351 I CB -0.422 37.601 38.000 0.038 0.000 1.051 351 I HN 0.525 nan 8.210 nan 0.000 0.409 352 Q N 0.958 120.785 119.800 0.044 0.000 2.050 352 Q HA -0.259 4.085 4.340 0.007 0.000 0.202 352 Q C 1.757 177.787 176.000 0.050 0.000 0.980 352 Q CA 1.973 57.806 55.803 0.051 0.000 0.840 352 Q CB 0.020 28.788 28.738 0.051 0.000 0.898 352 Q HN 0.406 nan 8.270 nan 0.000 0.424 353 D N 0.015 120.440 120.400 0.042 0.000 2.133 353 D HA -0.207 4.438 4.640 0.007 0.000 0.195 353 D C 1.842 178.161 176.300 0.031 0.000 0.997 353 D CA 1.212 55.234 54.000 0.038 0.000 0.840 353 D CB -0.218 40.598 40.800 0.027 0.000 0.947 353 D HN 0.242 nan 8.370 nan 0.000 0.452 354 R N 0.031 120.549 120.500 0.029 0.000 2.115 354 R HA -0.029 4.315 4.340 0.007 0.000 0.230 354 R C 2.245 178.564 176.300 0.032 0.000 1.111 354 R CA 0.680 56.796 56.100 0.027 0.000 0.976 354 R CB -0.102 30.214 30.300 0.027 0.000 0.870 354 R HN 0.203 nan 8.270 nan 0.000 0.445 355 L N -0.439 120.807 121.223 0.038 0.000 2.131 355 L HA -0.046 4.299 4.340 0.007 0.000 0.206 355 L C 2.366 179.271 176.870 0.060 0.000 1.087 355 L CA 0.893 55.758 54.840 0.042 0.000 0.767 355 L CB -0.224 41.860 42.059 0.042 0.000 0.917 355 L HN 0.154 nan 8.230 nan 0.000 0.441 356 S N 0.077 115.821 115.700 0.073 0.000 2.355 356 S HA -0.127 4.348 4.470 0.007 0.000 0.222 356 S C 1.746 176.350 174.600 0.008 0.000 1.031 356 S CA 1.164 59.429 58.200 0.108 0.000 0.993 356 S CB -0.333 62.950 63.200 0.138 0.000 0.859 356 S HN 0.430 nan 8.310 nan 0.000 0.453 357 N N 1.112 119.805 118.700 -0.011 0.000 2.205 357 N HA -0.073 4.672 4.740 0.007 0.000 0.186 357 N C 1.678 177.181 175.510 -0.013 0.000 1.015 357 N CA 1.358 54.383 53.050 -0.043 0.000 0.862 357 N CB -0.608 37.867 38.487 -0.020 0.000 0.986 357 N HN 0.372 nan 8.380 nan 0.000 0.429 358 T N 1.692 116.261 114.554 0.024 0.000 2.777 358 T HA -0.084 4.271 4.350 0.007 0.000 0.266 358 T C 1.981 176.733 174.700 0.087 0.000 1.040 358 T CA 0.493 62.626 62.100 0.055 0.000 1.141 358 T CB -0.229 68.669 68.868 0.051 0.000 0.868 358 T HN 0.085 nan 8.240 nan 0.000 0.444 359 L N 1.234 122.503 121.223 0.076 0.000 2.027 359 L HA -0.032 4.313 4.340 0.007 0.000 0.206 359 L C 2.441 179.375 176.870 0.107 0.000 1.074 359 L CA 1.753 56.665 54.840 0.121 0.000 0.745 359 L CB -0.874 41.284 42.059 0.165 0.000 0.898 359 L HN 0.217 nan 8.230 nan 0.000 0.433 360 Q N -1.085 118.673 119.800 -0.071 0.000 2.077 360 Q HA -0.216 4.129 4.340 0.007 0.000 0.206 360 Q C 1.969 177.933 176.000 -0.059 0.000 0.989 360 Q CA 2.466 58.138 55.803 -0.217 0.000 0.853 360 Q CB -0.397 28.063 28.738 -0.463 0.000 0.907 360 Q HN 0.554 nan 8.270 nan 0.000 0.418 361 T N -0.099 114.448 114.554 -0.013 0.000 2.867 361 T HA -0.163 4.192 4.350 0.007 0.000 0.268 361 T C 1.383 176.123 174.700 0.066 0.000 1.057 361 T CA 1.064 63.174 62.100 0.018 0.000 1.136 361 T CB -0.344 68.538 68.868 0.024 0.000 0.874 361 T HN 0.371 nan 8.240 nan 0.000 0.466 362 Y N 1.592 121.905 120.300 0.021 0.000 2.200 362 Y HA -0.039 4.516 4.550 0.009 0.000 0.290 362 Y C 1.940 177.886 175.900 0.076 0.000 1.137 362 Y CA 0.860 58.995 58.100 0.058 0.000 1.163 362 Y CB -0.416 38.090 38.460 0.076 0.000 0.988 362 Y HN 0.155 nan 8.280 nan 0.000 0.518 363 I N -0.082 120.612 120.570 0.207 0.000 2.179 363 I HA -0.329 3.846 4.170 0.007 0.000 0.242 363 I C 2.398 178.528 176.117 0.022 0.000 1.088 363 I CA 1.161 62.540 61.300 0.131 0.000 1.357 363 I CB -0.383 37.680 38.000 0.106 0.000 1.051 363 I HN 0.174 nan 8.210 nan 0.000 0.409 364 R N 0.280 120.780 120.500 0.001 0.000 2.083 364 R HA -0.143 4.201 4.340 0.007 0.000 0.237 364 R C 2.254 178.532 176.300 -0.036 0.000 1.137 364 R CA 1.588 57.681 56.100 -0.012 0.000 0.951 364 R CB -1.280 29.009 30.300 -0.018 0.000 0.851 364 R HN 0.415 nan 8.270 nan 0.000 0.434 365 C N -0.039 119.215 119.300 -0.076 0.000 2.512 365 C HA 0.173 4.638 4.460 0.007 0.000 0.276 365 C C 2.166 177.056 174.990 -0.166 0.000 1.368 365 C CA 0.034 58.993 59.018 -0.099 0.000 1.755 365 C CB -0.235 27.456 27.740 -0.082 0.000 2.008 365 C HN 0.365 nan 8.230 nan 0.000 0.511 366 R N -0.944 119.364 120.500 -0.320 0.000 2.419 366 R HA 0.169 4.513 4.340 0.007 0.000 0.235 366 R C 0.001 176.201 176.300 -0.167 0.000 0.899 366 R CA 0.084 55.957 56.100 -0.379 0.000 1.048 366 R CB -0.449 29.296 30.300 -0.925 0.000 1.182 366 R HN 0.571 nan 8.270 nan 0.000 0.544 367 H N 3.572 122.537 119.070 -0.175 0.000 2.641 367 H HA 0.243 4.804 4.556 0.007 0.000 0.295 367 H C -2.120 173.196 175.328 -0.021 0.000 1.070 367 H CA -1.761 54.245 56.048 -0.070 0.000 1.257 367 H CB 1.310 30.987 29.762 -0.141 0.000 1.393 367 H HN -0.107 nan 8.280 nan 0.000 0.464 368 P HA 0.104 nan 4.420 nan 0.000 0.275 368 P C -2.794 174.597 177.300 0.152 0.000 1.228 368 P CA -1.528 61.626 63.100 0.090 0.000 0.786 368 P CB 1.143 32.867 31.700 0.040 0.000 0.927 369 P HA 0.170 nan 4.420 nan 0.000 0.274 369 P C -1.551 175.797 177.300 0.080 0.000 1.237 369 P CA -1.258 61.900 63.100 0.097 0.000 0.793 369 P CB -0.297 31.439 31.700 0.061 0.000 0.977 370 P HA 0.027 nan 4.420 nan 0.000 0.245 370 P C 1.526 178.893 177.300 0.113 0.000 1.206 370 P CA 0.565 63.708 63.100 0.072 0.000 0.781 370 P CB -0.405 31.314 31.700 0.032 0.000 0.994 371 G N 1.519 110.409 108.800 0.150 0.000 2.498 371 G HA2 -0.210 3.755 3.960 0.007 0.000 0.219 371 G HA3 -0.210 3.755 3.960 0.007 0.000 0.219 371 G C 1.567 176.455 174.900 -0.020 0.000 1.119 371 G CA 1.014 46.211 45.100 0.163 0.000 0.766 371 G HN 0.487 nan 8.290 nan 0.000 0.552 372 S N -0.550 115.171 115.700 0.036 0.000 2.528 372 S HA 0.052 4.527 4.470 0.007 0.000 0.219 372 S C 0.988 175.568 174.600 -0.033 0.000 0.985 372 S CA -0.289 57.837 58.200 -0.122 0.000 0.914 372 S CB -0.231 62.989 63.200 0.032 0.000 0.776 372 S HN 0.459 nan 8.310 nan 0.000 0.526 373 H N 3.602 122.646 119.070 -0.044 0.000 3.187 373 H HA 0.098 4.659 4.556 0.008 0.000 0.286 373 H C 0.697 176.006 175.328 -0.032 0.000 0.944 373 H CA 0.993 57.026 56.048 -0.024 0.000 1.429 373 H CB -0.200 29.555 29.762 -0.011 0.000 1.483 373 H HN 0.187 nan 8.280 nan 0.000 0.555 374 Q N 2.634 122.178 119.800 -0.428 0.000 2.439 374 Q HA -0.266 4.078 4.340 0.007 0.000 0.247 374 Q C 1.455 177.343 176.000 -0.186 0.000 0.899 374 Q CA 0.965 56.553 55.803 -0.359 0.000 1.201 374 Q CB -1.716 26.685 28.738 -0.562 0.000 1.608 374 Q HN 0.680 nan 8.270 nan 0.000 0.563 375 L N -0.300 120.838 121.223 -0.141 0.000 2.013 375 L HA -0.196 4.149 4.340 0.007 0.000 0.212 375 L C 2.104 178.943 176.870 -0.052 0.000 1.073 375 L CA 2.617 57.378 54.840 -0.131 0.000 0.753 375 L CB -0.760 41.164 42.059 -0.225 0.000 0.890 375 L HN 0.403 nan 8.230 nan 0.000 0.432 376 Y N 0.196 120.433 120.300 -0.105 0.000 2.097 376 Y HA -0.276 4.278 4.550 0.007 0.000 0.282 376 Y C 2.429 178.292 175.900 -0.061 0.000 1.152 376 Y CA 2.063 60.124 58.100 -0.065 0.000 1.136 376 Y CB -0.833 37.601 38.460 -0.043 0.000 0.975 376 Y HN 0.261 nan 8.280 nan 0.000 0.498 377 A N 0.294 123.057 122.820 -0.094 0.000 1.908 377 A HA -0.234 4.091 4.320 0.007 0.000 0.218 377 A C 2.227 179.700 177.584 -0.185 0.000 1.181 377 A CA 2.103 54.040 52.037 -0.167 0.000 0.627 377 A CB -0.624 18.334 19.000 -0.070 0.000 0.818 377 A HN 0.560 nan 8.150 nan 0.000 0.445 378 K N -0.981 119.329 120.400 -0.150 0.000 2.097 378 K HA -0.088 4.237 4.320 0.007 0.000 0.206 378 K C 2.064 178.582 176.600 -0.137 0.000 1.049 378 K CA 1.726 57.937 56.287 -0.128 0.000 0.933 378 K CB -0.288 32.142 32.500 -0.115 0.000 0.717 378 K HN 0.529 nan 8.250 nan 0.000 0.442 379 M N 0.387 119.884 119.600 -0.173 0.000 2.132 379 M HA -0.118 4.367 4.480 0.007 0.000 0.263 379 M C 1.967 178.156 176.300 -0.185 0.000 1.065 379 M CA 1.090 56.295 55.300 -0.158 0.000 1.122 379 M CB -0.143 32.369 32.600 -0.147 0.000 1.365 379 M HN 0.059 nan 8.290 nan 0.000 0.411 380 I N 0.299 120.680 120.570 -0.314 0.000 2.286 380 I HA -0.242 3.932 4.170 0.007 0.000 0.248 380 I C 2.437 178.470 176.117 -0.139 0.000 1.115 380 I CA 1.495 62.631 61.300 -0.274 0.000 1.392 380 I CB -1.339 36.429 38.000 -0.386 0.000 1.065 380 I HN 0.351 nan 8.210 nan 0.000 0.418 381 Q N 1.498 121.226 119.800 -0.120 0.000 2.170 381 Q HA -0.178 4.166 4.340 0.007 0.000 0.203 381 Q C 1.984 177.981 176.000 -0.004 0.000 0.976 381 Q CA 1.557 57.325 55.803 -0.058 0.000 0.858 381 Q CB -0.036 28.668 28.738 -0.056 0.000 0.907 381 Q HN 0.196 nan 8.270 nan 0.000 0.433 382 K N -0.038 120.367 120.400 0.010 0.000 2.148 382 K HA -0.022 4.302 4.320 0.007 0.000 0.204 382 K C 1.978 178.671 176.600 0.156 0.000 1.050 382 K CA 0.788 57.164 56.287 0.150 0.000 0.942 382 K CB -0.290 32.278 32.500 0.114 0.000 0.724 382 K HN 0.333 nan 8.250 nan 0.000 0.446 383 L N 0.283 121.526 121.223 0.034 0.000 2.141 383 L HA -0.096 4.249 4.340 0.007 0.000 0.209 383 L C 2.439 179.293 176.870 -0.025 0.000 1.094 383 L CA 0.974 55.810 54.840 -0.007 0.000 0.763 383 L CB -0.524 41.512 42.059 -0.038 0.000 0.908 383 L HN 0.062 nan 8.230 nan 0.000 0.437 384 A N -0.059 122.749 122.820 -0.019 0.000 1.897 384 A HA -0.193 4.131 4.320 0.007 0.000 0.215 384 A C 1.875 179.445 177.584 -0.023 0.000 1.181 384 A CA 1.692 53.714 52.037 -0.024 0.000 0.620 384 A CB -0.414 18.573 19.000 -0.021 0.000 0.821 384 A HN 0.309 nan 8.150 nan 0.000 0.443 385 D N 0.207 120.613 120.400 0.011 0.000 2.149 385 D HA -0.126 4.519 4.640 0.007 0.000 0.198 385 D C 1.843 178.069 176.300 -0.123 0.000 0.990 385 D CA 0.978 54.985 54.000 0.011 0.000 0.839 385 D CB -0.364 40.545 40.800 0.182 0.000 0.948 385 D HN 0.442 nan 8.370 nan 0.000 0.460 386 L N 0.407 121.521 121.223 -0.181 0.000 2.131 386 L HA -0.122 4.222 4.340 0.007 0.000 0.210 386 L C 2.455 179.209 176.870 -0.193 0.000 1.092 386 L CA 0.798 55.458 54.840 -0.300 0.000 0.759 386 L CB -0.115 41.785 42.059 -0.265 0.000 0.903 386 L HN -0.076 nan 8.230 nan 0.000 0.435 387 R N -0.676 119.752 120.500 -0.120 0.000 2.081 387 R HA -0.120 4.224 4.340 0.007 0.000 0.235 387 R C 2.533 178.780 176.300 -0.088 0.000 1.131 387 R CA 1.545 57.590 56.100 -0.091 0.000 0.960 387 R CB -1.160 29.104 30.300 -0.060 0.000 0.856 387 R HN 0.303 nan 8.270 nan 0.000 0.436 388 S N 0.727 116.378 115.700 -0.081 0.000 2.355 388 S HA -0.037 4.438 4.470 0.007 0.000 0.222 388 S C 2.095 176.646 174.600 -0.083 0.000 1.031 388 S CA 0.773 58.934 58.200 -0.065 0.000 0.993 388 S CB -0.116 63.056 63.200 -0.047 0.000 0.859 388 S HN 0.224 nan 8.310 nan 0.000 0.453 389 L N 1.842 122.986 121.223 -0.132 0.000 2.046 389 L HA -0.113 4.232 4.340 0.007 0.000 0.208 389 L C 2.795 179.585 176.870 -0.133 0.000 1.077 389 L CA 1.457 56.205 54.840 -0.154 0.000 0.747 389 L CB -0.800 41.094 42.059 -0.275 0.000 0.896 389 L HN 0.410 nan 8.230 nan 0.000 0.432 390 N N 0.501 119.106 118.700 -0.158 0.000 2.069 390 N HA -0.270 4.474 4.740 0.007 0.000 0.191 390 N C 1.769 177.234 175.510 -0.076 0.000 1.031 390 N CA 1.841 54.803 53.050 -0.146 0.000 0.852 390 N CB -0.027 38.371 38.487 -0.149 0.000 1.018 390 N HN 0.360 nan 8.380 nan 0.000 0.423 391 E N -0.020 120.141 120.200 -0.065 0.000 2.038 391 E HA -0.246 4.109 4.350 0.007 0.000 0.195 391 E C 1.653 178.238 176.600 -0.024 0.000 1.000 391 E CA 1.510 57.886 56.400 -0.040 0.000 0.803 391 E CB -0.139 29.538 29.700 -0.037 0.000 0.750 391 E HN 0.324 nan 8.360 nan 0.000 0.448 392 E N 0.033 120.219 120.200 -0.024 0.000 2.072 392 E HA -0.225 4.130 4.350 0.007 0.000 0.191 392 E C 1.954 178.552 176.600 -0.004 0.000 0.985 392 E CA 1.506 57.898 56.400 -0.013 0.000 0.801 392 E CB -0.389 29.300 29.700 -0.017 0.000 0.750 392 E HN 0.396 nan 8.360 nan 0.000 0.452 393 H N -0.331 118.678 119.070 -0.102 0.000 2.353 393 H HA -0.031 4.530 4.556 0.007 0.000 0.300 393 H C 1.828 177.145 175.328 -0.017 0.000 1.090 393 H CA 1.802 57.785 56.048 -0.108 0.000 1.327 393 H CB 0.069 29.692 29.762 -0.232 0.000 1.383 393 H HN 0.173 nan 8.280 nan 0.000 0.508 394 S N 0.513 116.205 115.700 -0.014 0.000 2.382 394 S HA -0.101 4.373 4.470 0.007 0.000 0.228 394 S C 2.085 176.701 174.600 0.026 0.000 1.027 394 S CA 1.187 59.385 58.200 -0.002 0.000 0.991 394 S CB 0.030 63.226 63.200 -0.007 0.000 0.823 394 S HN 0.478 nan 8.310 nan 0.000 0.469 395 K N 1.143 121.544 120.400 0.000 0.000 2.025 395 K HA -0.047 4.278 4.320 0.007 0.000 0.207 395 K C 2.413 179.010 176.600 -0.004 0.000 1.049 395 K CA 1.140 57.428 56.287 0.000 0.000 0.933 395 K CB -0.190 32.305 32.500 -0.007 0.000 0.714 395 K HN 0.402 nan 8.250 nan 0.000 0.438 396 Q N -0.380 119.421 119.800 0.002 0.000 2.167 396 Q HA -0.184 4.161 4.340 0.007 0.000 0.202 396 Q C 1.915 177.895 176.000 -0.033 0.000 0.970 396 Q CA 1.296 57.108 55.803 0.015 0.000 0.855 396 Q CB -0.152 28.685 28.738 0.166 0.000 0.911 396 Q HN 0.381 nan 8.270 nan 0.000 0.438 397 Y N 1.478 121.675 120.300 -0.172 0.000 2.220 397 Y HA -0.110 4.445 4.550 0.007 0.000 0.291 397 Y C 2.125 177.995 175.900 -0.050 0.000 1.129 397 Y CA 1.310 59.314 58.100 -0.160 0.000 1.161 397 Y CB 0.105 38.426 38.460 -0.232 0.000 0.997 397 Y HN -0.120 nan 8.280 nan 0.000 0.522 398 R N -0.557 119.933 120.500 -0.017 0.000 2.092 398 R HA -0.121 4.223 4.340 0.007 0.000 0.231 398 R C 2.395 178.666 176.300 -0.047 0.000 1.119 398 R CA 1.475 57.556 56.100 -0.032 0.000 0.970 398 R CB -0.380 29.956 30.300 0.060 0.000 0.864 398 R HN 0.274 nan 8.270 nan 0.000 0.440 399 S N 1.016 116.676 115.700 -0.067 0.000 2.355 399 S HA -0.088 4.387 4.470 0.007 0.000 0.222 399 S C 1.861 176.423 174.600 -0.062 0.000 1.031 399 S CA 0.922 59.080 58.200 -0.070 0.000 0.993 399 S CB -0.135 63.015 63.200 -0.084 0.000 0.859 399 S HN 0.055 nan 8.310 nan 0.000 0.453 400 L N 2.113 123.249 121.223 -0.144 0.000 2.017 400 L HA -0.052 4.292 4.340 0.007 0.000 0.208 400 L C 2.553 179.303 176.870 -0.200 0.000 1.073 400 L CA 1.856 56.590 54.840 -0.178 0.000 0.745 400 L CB -1.161 40.749 42.059 -0.248 0.000 0.894 400 L HN 0.439 nan 8.230 nan 0.000 0.432 401 S N -1.859 113.621 115.700 -0.367 0.000 2.607 401 S HA -0.100 4.374 4.470 0.007 0.000 0.224 401 S C 1.811 176.314 174.600 -0.161 0.000 0.969 401 S CA 0.031 58.009 58.200 -0.370 0.000 0.927 401 S CB -0.909 61.833 63.200 -0.762 0.000 0.772 401 S HN 0.335 nan 8.310 nan 0.000 0.533 402 F N 1.980 121.815 119.950 -0.193 0.000 2.367 402 F HA 0.277 4.809 4.527 0.008 0.000 0.298 402 F C 1.226 176.971 175.800 -0.093 0.000 1.094 402 F CA 0.321 58.250 58.000 -0.119 0.000 1.409 402 F CB -0.012 38.931 39.000 -0.095 0.000 1.064 402 F HN 0.269 nan 8.300 nan 0.000 0.528 403 Q N 1.354 121.180 119.800 0.044 0.000 2.337 403 Q HA 0.149 4.493 4.340 0.007 0.000 0.255 403 Q C -1.879 174.071 176.000 -0.084 0.000 0.997 403 Q CA -1.965 53.832 55.803 -0.010 0.000 0.925 403 Q CB 1.446 30.205 28.738 0.036 0.000 1.212 403 Q HN 0.030 nan 8.270 nan 0.000 0.436 404 P HA -0.312 nan 4.420 nan 0.000 0.218 404 P C 0.489 177.748 177.300 -0.068 0.000 1.154 404 P CA 1.983 65.022 63.100 -0.102 0.000 0.872 404 P CB 0.112 31.753 31.700 -0.098 0.000 0.790 405 E N -1.233 118.937 120.200 -0.050 0.000 2.209 405 E HA -0.214 4.141 4.350 0.007 0.000 0.196 405 E C 1.470 178.047 176.600 -0.038 0.000 0.993 405 E CA 1.131 57.509 56.400 -0.037 0.000 0.819 405 E CB -0.803 28.882 29.700 -0.025 0.000 0.745 405 E HN 0.285 nan 8.360 nan 0.000 0.477 406 N N 0.858 119.529 118.700 -0.050 0.000 2.220 406 N HA -0.081 4.663 4.740 0.007 0.000 0.182 406 N C 1.887 177.359 175.510 -0.063 0.000 1.023 406 N CA 1.219 54.234 53.050 -0.057 0.000 0.856 406 N CB -0.364 38.077 38.487 -0.076 0.000 0.997 406 N HN 0.124 nan 8.380 nan 0.000 0.429 407 S N 0.817 116.468 115.700 -0.082 0.000 2.440 407 S HA -0.021 4.454 4.470 0.007 0.000 0.238 407 S C 1.761 176.333 174.600 -0.047 0.000 1.010 407 S CA 0.648 58.802 58.200 -0.077 0.000 0.972 407 S CB -0.129 63.012 63.200 -0.099 0.000 0.774 407 S HN 0.252 nan 8.310 nan 0.000 0.501 408 M N 0.021 119.594 119.600 -0.045 0.000 2.419 408 M HA 0.076 4.560 4.480 0.007 0.000 0.264 408 M C 1.045 177.330 176.300 -0.025 0.000 1.082 408 M CA 1.010 56.289 55.300 -0.033 0.000 1.119 408 M CB 0.060 32.641 32.600 -0.032 0.000 1.398 408 M HN 0.046 nan 8.290 nan 0.000 0.453 409 K N 0.286 120.672 120.400 -0.024 0.000 2.404 409 K HA 0.261 4.585 4.320 0.007 0.000 0.194 409 K C 0.612 177.200 176.600 -0.021 0.000 1.023 409 K CA 0.210 56.487 56.287 -0.018 0.000 1.094 409 K CB 0.089 32.582 32.500 -0.013 0.000 0.841 409 K HN 0.364 nan 8.250 nan 0.000 0.523 410 L N 0.557 121.770 121.223 -0.017 0.000 2.642 410 L HA 0.195 4.540 4.340 0.007 0.000 0.229 410 L C 1.082 177.927 176.870 -0.042 0.000 1.179 410 L CA -0.514 54.317 54.840 -0.015 0.000 0.834 410 L CB 0.268 42.349 42.059 0.037 0.000 1.515 410 L HN 0.004 nan 8.230 nan 0.000 0.512 411 T N -4.404 110.110 114.554 -0.066 0.000 2.949 411 T HA 0.394 4.749 4.350 0.007 0.000 0.287 411 T C -2.221 172.437 174.700 -0.070 0.000 1.034 411 T CA -1.851 60.201 62.100 -0.081 0.000 1.018 411 T CB 1.853 70.646 68.868 -0.125 0.000 1.135 411 T HN 0.211 nan 8.240 nan 0.000 0.532 412 P HA -0.009 nan 4.420 nan 0.000 0.216 412 P C 1.683 178.940 177.300 -0.072 0.000 1.153 412 P CA 0.267 63.337 63.100 -0.051 0.000 0.848 412 P CB -0.016 31.659 31.700 -0.042 0.000 0.787 413 L N -0.529 120.633 121.223 -0.102 0.000 2.046 413 L HA -0.126 4.218 4.340 0.007 0.000 0.208 413 L C 2.194 178.939 176.870 -0.208 0.000 1.077 413 L CA 1.792 56.550 54.840 -0.136 0.000 0.747 413 L CB -1.187 40.782 42.059 -0.150 0.000 0.896 413 L HN -0.199 nan 8.230 nan 0.000 0.432 414 V N -0.380 119.379 119.914 -0.259 0.000 2.332 414 V HA -0.325 3.800 4.120 0.007 0.000 0.248 414 V C 2.569 178.538 176.094 -0.208 0.000 1.055 414 V CA 2.110 64.166 62.300 -0.407 0.000 1.038 414 V CB -0.512 31.131 31.823 -0.300 0.000 0.651 414 V HN 0.437 nan 8.190 nan 0.000 0.450 415 L N -0.469 120.728 121.223 -0.043 0.000 2.056 415 L HA -0.193 4.152 4.340 0.007 0.000 0.207 415 L C 2.599 179.498 176.870 0.048 0.000 1.078 415 L CA 1.855 56.737 54.840 0.070 0.000 0.749 415 L CB -0.496 41.591 42.059 0.046 0.000 0.901 415 L HN 0.422 nan 8.230 nan 0.000 0.433 416 E N -0.093 120.099 120.200 -0.013 0.000 2.028 416 E HA -0.190 4.165 4.350 0.007 0.000 0.191 416 E C 2.196 178.802 176.600 0.009 0.000 0.988 416 E CA 1.551 57.949 56.400 -0.003 0.000 0.799 416 E CB 0.172 29.856 29.700 -0.026 0.000 0.755 416 E HN 0.247 nan 8.360 nan 0.000 0.447 417 V N 0.491 120.378 119.914 -0.045 0.000 2.323 417 V HA -0.181 3.944 4.120 0.007 0.000 0.244 417 V C 1.976 178.181 176.094 0.186 0.000 1.041 417 V CA 1.489 63.791 62.300 0.003 0.000 1.025 417 V CB -0.478 31.272 31.823 -0.122 0.000 0.656 417 V HN 0.324 nan 8.190 nan 0.000 0.451 418 F N 0.519 120.402 119.950 -0.110 0.000 2.811 418 F HA 0.412 4.946 4.527 0.011 0.000 0.301 418 F C 1.318 177.100 175.800 -0.030 0.000 1.151 418 F CA 0.298 58.173 58.000 -0.209 0.000 1.412 418 F CB -0.001 38.619 39.000 -0.633 0.000 1.113 418 F HN 0.411 nan 8.300 nan 0.000 0.579 419 G N 1.514 110.448 108.800 0.224 0.000 2.719 419 G HA2 -0.227 3.737 3.960 0.007 0.000 0.686 419 G HA3 -0.227 3.737 3.960 0.007 0.000 0.686 419 G C -1.431 173.607 174.900 0.231 0.000 1.201 419 G CA -0.965 44.256 45.100 0.201 0.000 0.768 419 G HN 0.246 nan 8.290 nan 0.000 0.629 420 N N 0.000 118.782 118.700 0.137 0.000 1.763 420 N HA 0.000 4.745 4.740 0.007 0.000 0.220 420 N CA 0.000 53.106 53.050 0.093 0.000 0.885 420 N CB 0.000 38.515 38.487 0.046 0.000 1.341 420 N HN 0.000 nan 8.380 nan 0.000 0.667