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 2zfx_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 0.000 176.603 176.600 0.004 0.000 0.988 123 K CA 0.000 56.284 56.287 -0.004 0.000 0.838 123 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 124 L N 3.489 124.719 121.223 0.012 0.000 2.562 124 L HA 0.221 4.595 4.340 0.058 0.000 0.271 124 L C 1.437 178.327 176.870 0.033 0.000 1.167 124 L CA -0.037 54.825 54.840 0.036 0.000 0.917 124 L CB 0.573 42.670 42.059 0.063 0.000 1.187 124 L HN 0.877 nan 8.230 nan 0.000 0.482 125 S N 2.116 117.835 115.700 0.032 0.000 2.598 125 S HA 0.019 4.523 4.470 0.058 0.000 0.256 125 S C 0.965 175.589 174.600 0.040 0.000 1.350 125 S CA -0.432 57.786 58.200 0.030 0.000 0.984 125 S CB 0.794 64.010 63.200 0.027 0.000 0.930 125 S HN 0.679 nan 8.310 nan 0.000 0.577 126 E N 0.450 120.670 120.200 0.033 0.000 2.072 126 E HA -0.197 4.187 4.350 0.058 0.000 0.191 126 E C 2.052 178.695 176.600 0.070 0.000 0.985 126 E CA 1.350 57.771 56.400 0.036 0.000 0.801 126 E CB -0.208 29.501 29.700 0.015 0.000 0.750 126 E HN 0.907 nan 8.360 nan 0.000 0.452 127 E N 1.288 121.530 120.200 0.071 0.000 2.085 127 E HA -0.268 4.116 4.350 0.058 0.000 0.194 127 E C 2.070 178.728 176.600 0.097 0.000 0.994 127 E CA 1.362 57.820 56.400 0.096 0.000 0.801 127 E CB 0.069 29.806 29.700 0.063 0.000 0.743 127 E HN 0.250 nan 8.360 nan 0.000 0.453 128 Q N -0.040 119.803 119.800 0.072 0.000 2.084 128 Q HA -0.209 4.166 4.340 0.058 0.000 0.202 128 Q C 2.350 178.405 176.000 0.092 0.000 0.978 128 Q CA 1.767 57.612 55.803 0.070 0.000 0.844 128 Q CB -0.070 28.706 28.738 0.063 0.000 0.898 128 Q HN 0.427 nan 8.270 nan 0.000 0.426 129 Q N -0.605 119.256 119.800 0.101 0.000 2.124 129 Q HA -0.205 4.170 4.340 0.058 0.000 0.202 129 Q C 1.973 178.064 176.000 0.152 0.000 0.977 129 Q CA 1.140 57.011 55.803 0.112 0.000 0.850 129 Q CB -0.124 28.666 28.738 0.087 0.000 0.901 129 Q HN 0.399 nan 8.270 nan 0.000 0.429 130 H N 0.857 119.943 119.070 0.028 0.000 2.357 130 H HA -0.037 4.553 4.556 0.058 0.000 0.301 130 H C 1.773 177.107 175.328 0.010 0.000 1.082 130 H CA 1.295 57.354 56.048 0.019 0.000 1.342 130 H CB -0.167 29.603 29.762 0.013 0.000 1.389 130 H HN 0.177 nan 8.280 nan 0.000 0.511 131 I N -0.204 120.391 120.570 0.040 0.000 2.163 131 I HA -0.295 3.909 4.170 0.058 0.000 0.243 131 I C 2.377 178.482 176.117 -0.020 0.000 1.085 131 I CA 1.404 62.677 61.300 -0.045 0.000 1.347 131 I CB -0.275 37.715 38.000 -0.017 0.000 1.044 131 I HN 0.210 nan 8.210 nan 0.000 0.408 132 I N 0.552 121.140 120.570 0.029 0.000 2.179 132 I HA -0.280 3.924 4.170 0.058 0.000 0.242 132 I C 2.791 178.928 176.117 0.033 0.000 1.088 132 I CA 1.349 62.663 61.300 0.022 0.000 1.357 132 I CB -0.473 37.552 38.000 0.042 0.000 1.051 132 I HN 0.183 nan 8.210 nan 0.000 0.409 133 A N 0.920 123.788 122.820 0.080 0.000 1.908 133 A HA -0.186 4.169 4.320 0.058 0.000 0.218 133 A C 2.293 179.912 177.584 0.059 0.000 1.181 133 A CA 1.574 53.671 52.037 0.099 0.000 0.627 133 A CB -0.827 18.274 19.000 0.169 0.000 0.818 133 A HN 0.386 nan 8.150 nan 0.000 0.445 134 I N -0.419 120.158 120.570 0.011 0.000 2.202 134 I HA -0.247 3.958 4.170 0.058 0.000 0.242 134 I C 2.372 178.444 176.117 -0.076 0.000 1.091 134 I CA 1.100 62.363 61.300 -0.062 0.000 1.368 134 I CB -0.285 37.607 38.000 -0.180 0.000 1.058 134 I HN 0.292 nan 8.210 nan 0.000 0.410 135 L N 0.023 121.200 121.223 -0.076 0.000 2.083 135 L HA -0.220 4.155 4.340 0.058 0.000 0.209 135 L C 2.521 179.422 176.870 0.052 0.000 1.083 135 L CA 1.263 56.077 54.840 -0.045 0.000 0.752 135 L CB -0.509 41.547 42.059 -0.005 0.000 0.899 135 L HN 0.285 nan 8.230 nan 0.000 0.433 136 L N -0.282 120.927 121.223 -0.023 0.000 2.017 136 L HA -0.255 4.119 4.340 0.058 0.000 0.208 136 L C 2.266 178.942 176.870 -0.322 0.000 1.073 136 L CA 1.664 56.404 54.840 -0.167 0.000 0.745 136 L CB -0.529 41.472 42.059 -0.097 0.000 0.894 136 L HN 0.310 nan 8.230 nan 0.000 0.432 137 D N -0.084 120.270 120.400 -0.078 0.000 2.117 137 D HA -0.196 4.479 4.640 0.058 0.000 0.197 137 D C 2.149 178.478 176.300 0.049 0.000 0.987 137 D CA 1.367 55.386 54.000 0.032 0.000 0.829 137 D CB 0.133 40.970 40.800 0.062 0.000 0.961 137 D HN 0.260 nan 8.370 nan 0.000 0.460 138 A N -0.584 122.261 122.820 0.042 0.000 1.908 138 A HA -0.236 4.119 4.320 0.058 0.000 0.218 138 A C 2.156 179.920 177.584 0.299 0.000 1.181 138 A CA 2.103 54.197 52.037 0.096 0.000 0.627 138 A CB -1.134 17.812 19.000 -0.091 0.000 0.818 138 A HN 0.508 nan 8.150 nan 0.000 0.445 139 H N -0.764 118.437 119.070 0.218 0.000 2.326 139 H HA -0.100 4.490 4.556 0.058 0.000 0.301 139 H C 1.855 177.290 175.328 0.178 0.000 1.081 139 H CA 2.128 58.278 56.048 0.171 0.000 1.334 139 H CB -0.520 29.239 29.762 -0.004 0.000 1.385 139 H HN 0.756 nan 8.280 nan 0.000 0.504 140 H N -0.196 118.931 119.070 0.096 0.000 2.387 140 H HA -0.058 4.532 4.556 0.057 0.000 0.299 140 H C 1.891 177.230 175.328 0.017 0.000 1.099 140 H CA 1.108 57.163 56.048 0.012 0.000 1.315 140 H CB 0.235 30.029 29.762 0.054 0.000 1.380 140 H HN 0.299 nan 8.280 nan 0.000 0.513 141 K N 0.160 120.656 120.400 0.160 0.000 2.366 141 K HA -0.035 4.320 4.320 0.058 0.000 0.198 141 K C 1.379 178.023 176.600 0.072 0.000 1.044 141 K CA 1.464 57.810 56.287 0.100 0.000 0.973 141 K CB 0.402 32.953 32.500 0.084 0.000 0.767 141 K HN 0.381 nan 8.250 nan 0.000 0.475 142 T N -3.460 111.148 114.554 0.090 0.000 3.091 142 T HA 0.102 4.487 4.350 0.058 0.000 0.277 142 T C -0.496 174.246 174.700 0.071 0.000 0.996 142 T CA -0.502 61.640 62.100 0.071 0.000 0.897 142 T CB -0.042 68.906 68.868 0.134 0.000 1.109 142 T HN 0.046 nan 8.240 nan 0.000 0.534 143 Y N 1.979 122.211 120.300 -0.114 0.000 2.333 143 Y HA 0.505 5.092 4.550 0.060 0.000 0.324 143 Y C -1.527 174.295 175.900 -0.131 0.000 1.033 143 Y CA -1.584 56.428 58.100 -0.145 0.000 1.224 143 Y CB 1.389 39.591 38.460 -0.430 0.000 1.120 143 Y HN 0.077 nan 8.280 nan 0.000 0.457 144 D N 8.411 128.586 120.400 -0.375 0.000 2.428 144 D HA 0.281 4.955 4.640 0.058 0.000 0.221 144 D C -2.041 173.837 176.300 -0.703 0.000 1.123 144 D CA -2.537 51.263 54.000 -0.334 0.000 0.869 144 D CB 1.514 42.200 40.800 -0.190 0.000 1.032 144 D HN 0.312 nan 8.370 nan 0.000 0.506 145 P HA -0.013 nan 4.420 nan 0.000 0.249 145 P C 0.780 177.685 177.300 -0.659 0.000 1.241 145 P CA 0.456 63.225 63.100 -0.552 0.000 0.781 145 P CB 0.007 31.691 31.700 -0.027 0.000 1.088 146 T N -5.776 108.434 114.554 -0.574 0.000 3.022 146 T HA 0.004 4.388 4.350 0.058 0.000 0.250 146 T C 0.651 175.180 174.700 -0.284 0.000 1.060 146 T CA -0.166 61.758 62.100 -0.293 0.000 1.013 146 T CB -0.984 67.791 68.868 -0.155 0.000 0.982 146 T HN -0.017 nan 8.240 nan 0.000 0.508 147 Y N 0.223 120.322 120.300 -0.335 0.000 3.825 147 Y HA -0.267 4.318 4.550 0.058 0.000 0.221 147 Y C 1.755 177.351 175.900 -0.505 0.000 1.195 147 Y CA -0.119 57.554 58.100 -0.711 0.000 1.699 147 Y CB -2.401 35.368 38.460 -1.151 0.000 1.531 147 Y HN 0.435 nan 8.280 nan 0.000 0.640 148 A N -0.017 122.701 122.820 -0.170 0.000 1.908 148 A HA -0.217 4.138 4.320 0.058 0.000 0.218 148 A C 1.973 179.511 177.584 -0.077 0.000 1.181 148 A CA 2.011 53.998 52.037 -0.084 0.000 0.627 148 A CB -0.293 18.676 19.000 -0.052 0.000 0.818 148 A HN 0.522 nan 8.150 nan 0.000 0.445 149 D N -0.990 119.369 120.400 -0.068 0.000 2.350 149 D HA -0.061 4.614 4.640 0.058 0.000 0.216 149 D C 1.169 177.147 176.300 -0.537 0.000 0.968 149 D CA 0.573 54.476 54.000 -0.161 0.000 0.894 149 D CB -0.308 40.465 40.800 -0.044 0.000 0.909 149 D HN 0.443 nan 8.370 nan 0.000 0.520 150 F N 1.035 120.384 119.950 -1.002 0.000 2.293 150 F HA 0.002 4.561 4.527 0.053 0.000 0.300 150 F C 2.358 177.577 175.800 -0.968 0.000 1.086 150 F CA 0.305 57.293 58.000 -1.687 0.000 1.375 150 F CB -0.468 37.729 39.000 -1.339 0.000 1.045 150 F HN -0.084 nan 8.300 nan 0.000 0.516 151 R N 0.589 120.976 120.500 -0.188 0.000 2.170 151 R HA -0.177 4.197 4.340 0.058 0.000 0.242 151 R C 1.174 177.467 176.300 -0.012 0.000 1.145 151 R CA 1.830 57.954 56.100 0.040 0.000 0.984 151 R CB -0.332 30.001 30.300 0.056 0.000 0.869 151 R HN 0.178 nan 8.270 nan 0.000 0.455 152 D N -0.387 119.936 120.400 -0.128 0.000 2.347 152 D HA -0.033 4.641 4.640 0.058 0.000 0.213 152 D C 0.255 176.633 176.300 0.131 0.000 0.985 152 D CA 0.410 54.409 54.000 -0.001 0.000 0.879 152 D CB -0.053 40.757 40.800 0.016 0.000 0.919 152 D HN 0.184 nan 8.370 nan 0.000 0.526 153 F N 1.402 121.318 119.950 -0.057 0.000 2.496 153 F HA 0.167 4.717 4.527 0.038 0.000 0.344 153 F C 1.490 177.322 175.800 0.053 0.000 1.155 153 F CA -0.996 56.941 58.000 -0.105 0.000 1.302 153 F CB 0.617 39.412 39.000 -0.341 0.000 1.159 153 F HN -0.491 nan 8.300 nan 0.000 0.595 154 R N 2.522 123.162 120.500 0.234 0.000 2.638 154 R HA 0.015 4.390 4.340 0.058 0.000 0.268 154 R C -2.284 174.240 176.300 0.373 0.000 1.006 154 R CA -1.076 55.153 56.100 0.215 0.000 1.088 154 R CB -0.347 30.028 30.300 0.125 0.000 0.950 154 R HN 0.263 nan 8.270 nan 0.000 0.419 155 P HA 0.092 nan 4.420 nan 0.000 0.271 155 P C -2.529 174.870 177.300 0.165 0.000 1.218 155 P CA -1.549 61.697 63.100 0.243 0.000 0.780 155 P CB 0.206 31.985 31.700 0.131 0.000 0.901 156 P HA 0.093 nan 4.420 nan 0.000 0.268 156 P C -0.647 176.661 177.300 0.014 0.000 1.204 156 P CA 0.342 63.382 63.100 -0.102 0.000 0.768 156 P CB 0.329 31.909 31.700 -0.201 0.000 0.842 157 V N 5.601 125.545 119.914 0.050 0.000 2.443 157 V HA 0.328 4.482 4.120 0.058 0.000 0.293 157 V C 0.998 177.121 176.094 0.048 0.000 1.021 157 V CA -0.284 62.042 62.300 0.044 0.000 0.848 157 V CB 1.577 33.429 31.823 0.048 0.000 0.998 157 V HN 0.506 nan 8.190 nan 0.000 0.424 158 R N 2.468 122.991 120.500 0.038 0.000 2.344 158 R HA 0.230 4.605 4.340 0.058 0.000 0.209 158 R C 0.869 177.191 176.300 0.035 0.000 0.886 158 R CA -0.211 55.915 56.100 0.044 0.000 1.040 158 R CB 0.181 30.508 30.300 0.045 0.000 1.114 158 R HN 0.768 nan 8.270 nan 0.000 0.547 219 P HA 0.418 nan 4.420 nan 0.000 0.227 219 P C -0.276 177.023 177.300 -0.001 0.000 1.161 219 P CA 0.598 63.699 63.100 0.002 0.000 0.788 219 P CB 0.057 31.761 31.700 0.007 0.000 0.822 220 L N 0.544 121.770 121.223 0.004 0.000 3.118 220 L HA -0.129 4.246 4.340 0.058 0.000 0.641 220 L C 1.249 178.130 176.870 0.019 0.000 1.326 220 L CA 0.208 55.050 54.840 0.004 0.000 1.114 220 L CB -2.622 39.426 42.059 -0.019 0.000 1.845 220 L HN 0.167 nan 8.230 nan 0.000 0.861 221 S N -0.941 114.778 115.700 0.032 0.000 2.428 221 S HA 0.015 4.520 4.470 0.058 0.000 0.230 221 S C 1.470 176.108 174.600 0.064 0.000 1.014 221 S CA 0.653 58.878 58.200 0.043 0.000 0.957 221 S CB 0.073 63.298 63.200 0.041 0.000 0.784 221 S HN 0.547 nan 8.310 nan 0.000 0.499 222 M N 0.924 120.568 119.600 0.073 0.000 2.561 222 M HA 0.323 4.837 4.480 0.058 0.000 0.238 222 M C 1.594 177.948 176.300 0.091 0.000 1.131 222 M CA 0.155 55.518 55.300 0.105 0.000 1.046 222 M CB -0.650 32.023 32.600 0.121 0.000 1.532 222 M HN 0.422 nan 8.290 nan 0.000 0.497 223 L N 1.882 123.137 121.223 0.053 0.000 2.027 223 L HA 0.001 4.376 4.340 0.058 0.000 0.206 223 L C -0.897 175.985 176.870 0.021 0.000 1.074 223 L CA 2.168 57.023 54.840 0.026 0.000 0.745 223 L CB -1.761 40.299 42.059 0.001 0.000 0.898 223 L HN 0.053 nan 8.230 nan 0.000 0.433 224 P HA -0.195 nan 4.420 nan 0.000 0.214 224 P C 1.242 178.553 177.300 0.017 0.000 1.163 224 P CA 1.838 64.954 63.100 0.026 0.000 0.883 224 P CB -0.152 31.580 31.700 0.054 0.000 0.788 225 H N -0.480 118.591 119.070 0.000 0.000 2.321 225 H HA -0.061 4.529 4.556 0.057 0.000 0.300 225 H C 1.810 177.056 175.328 -0.137 0.000 1.087 225 H CA 1.570 57.618 56.048 0.001 0.000 1.319 225 H CB -0.896 28.935 29.762 0.115 0.000 1.379 225 H HN -0.056 nan 8.280 nan 0.000 0.501 226 L N -0.425 120.740 121.223 -0.097 0.000 2.141 226 L HA -0.064 4.311 4.340 0.058 0.000 0.209 226 L C 2.837 179.554 176.870 -0.256 0.000 1.094 226 L CA 0.709 55.410 54.840 -0.232 0.000 0.763 226 L CB -0.639 41.353 42.059 -0.112 0.000 0.908 226 L HN 0.410 nan 8.230 nan 0.000 0.437 227 A N 0.309 123.030 122.820 -0.166 0.000 1.883 227 A HA -0.258 4.096 4.320 0.058 0.000 0.217 227 A C 1.928 179.317 177.584 -0.324 0.000 1.186 227 A CA 2.218 54.159 52.037 -0.161 0.000 0.624 227 A CB -0.518 18.434 19.000 -0.080 0.000 0.822 227 A HN 0.345 nan 8.150 nan 0.000 0.444 228 D N -0.698 119.424 120.400 -0.465 0.000 2.144 228 D HA -0.087 4.587 4.640 0.058 0.000 0.200 228 D C 1.842 177.384 176.300 -1.264 0.000 0.978 228 D CA 1.051 54.615 54.000 -0.726 0.000 0.833 228 D CB -0.406 39.984 40.800 -0.685 0.000 0.961 228 D HN 0.327 nan 8.370 nan 0.000 0.470 229 L N 0.713 121.122 121.223 -1.357 0.000 1.989 229 L HA -0.158 4.217 4.340 0.058 0.000 0.211 229 L C 2.214 178.726 176.870 -0.596 0.000 1.071 229 L CA 1.499 55.603 54.840 -1.227 0.000 0.749 229 L CB -0.684 40.877 42.059 -0.831 0.000 0.890 229 L HN -0.111 nan 8.230 nan 0.000 0.431 230 V N -1.161 118.500 119.914 -0.423 0.000 2.343 230 V HA -0.268 3.886 4.120 0.058 0.000 0.247 230 V C 2.764 178.702 176.094 -0.260 0.000 1.051 230 V CA 1.822 63.976 62.300 -0.244 0.000 1.036 230 V CB -0.608 31.139 31.823 -0.127 0.000 0.654 230 V HN 0.615 nan 8.190 nan 0.000 0.451 231 S N -1.341 114.171 115.700 -0.314 0.000 2.356 231 S HA -0.253 4.251 4.470 0.058 0.000 0.223 231 S C 1.978 176.466 174.600 -0.185 0.000 1.032 231 S CA 1.965 60.005 58.200 -0.267 0.000 1.005 231 S CB -0.429 62.622 63.200 -0.249 0.000 0.867 231 S HN 0.696 nan 8.310 nan 0.000 0.449 232 Y N 2.034 122.122 120.300 -0.353 0.000 2.128 232 Y HA -0.146 4.443 4.550 0.065 0.000 0.284 232 Y C 2.502 178.327 175.900 -0.126 0.000 1.154 232 Y CA 2.102 60.078 58.100 -0.207 0.000 1.149 232 Y CB -0.720 37.609 38.460 -0.219 0.000 0.976 232 Y HN 0.271 nan 8.280 nan 0.000 0.505 233 S N 0.678 116.366 115.700 -0.020 0.000 2.382 233 S HA -0.197 4.307 4.470 0.058 0.000 0.228 233 S C 1.966 176.500 174.600 -0.109 0.000 1.027 233 S CA 1.693 59.868 58.200 -0.041 0.000 0.991 233 S CB -0.536 62.674 63.200 0.016 0.000 0.823 233 S HN 0.513 nan 8.310 nan 0.000 0.469 234 I N 1.733 122.217 120.570 -0.144 0.000 2.226 234 I HA -0.249 3.956 4.170 0.058 0.000 0.245 234 I C 2.707 178.745 176.117 -0.131 0.000 1.100 234 I CA 1.213 62.426 61.300 -0.145 0.000 1.374 234 I CB -0.429 37.440 38.000 -0.220 0.000 1.057 234 I HN 0.326 nan 8.210 nan 0.000 0.413 235 Q N 0.589 120.291 119.800 -0.162 0.000 2.096 235 Q HA -0.219 4.155 4.340 0.058 0.000 0.204 235 Q C 2.189 178.099 176.000 -0.149 0.000 0.982 235 Q CA 1.227 56.938 55.803 -0.152 0.000 0.850 235 Q CB -0.109 28.521 28.738 -0.180 0.000 0.901 235 Q HN 0.396 nan 8.270 nan 0.000 0.422 236 K N 0.209 120.486 120.400 -0.205 0.000 2.097 236 K HA -0.059 4.296 4.320 0.058 0.000 0.205 236 K C 2.174 178.770 176.600 -0.007 0.000 1.050 236 K CA 0.740 56.953 56.287 -0.124 0.000 0.938 236 K CB -0.608 31.793 32.500 -0.165 0.000 0.718 236 K HN 0.085 nan 8.250 nan 0.000 0.442 237 V N 2.112 122.015 119.914 -0.019 0.000 2.287 237 V HA -0.244 3.910 4.120 0.058 0.000 0.248 237 V C 2.392 178.499 176.094 0.022 0.000 1.053 237 V CA 1.598 63.912 62.300 0.023 0.000 1.027 237 V CB -0.511 31.305 31.823 -0.012 0.000 0.646 237 V HN 0.163 nan 8.190 nan 0.000 0.447 238 I N 0.831 121.384 120.570 -0.028 0.000 2.163 238 I HA -0.206 3.999 4.170 0.058 0.000 0.243 238 I C 2.624 178.709 176.117 -0.054 0.000 1.085 238 I CA 1.906 63.177 61.300 -0.048 0.000 1.347 238 I CB -1.001 36.976 38.000 -0.037 0.000 1.044 238 I HN 0.406 nan 8.210 nan 0.000 0.408 239 G N 0.301 109.087 108.800 -0.023 0.000 2.418 239 G HA2 -0.300 3.695 3.960 0.058 0.000 0.217 239 G HA3 -0.300 3.695 3.960 0.058 0.000 0.217 239 G C 1.618 176.514 174.900 -0.007 0.000 1.158 239 G CA 0.507 45.598 45.100 -0.015 0.000 0.771 239 G HN 0.332 nan 8.290 nan 0.000 0.545 240 F N 2.419 122.311 119.950 -0.097 0.000 2.102 240 F HA 0.035 4.596 4.527 0.058 0.000 0.298 240 F C 2.807 178.487 175.800 -0.200 0.000 1.105 240 F CA 1.491 59.429 58.000 -0.103 0.000 1.239 240 F CB -0.335 38.630 39.000 -0.059 0.000 0.991 240 F HN 0.223 nan 8.300 nan 0.000 0.474 241 A N 0.321 122.966 122.820 -0.291 0.000 1.908 241 A HA -0.238 4.117 4.320 0.058 0.000 0.218 241 A C 2.223 179.308 177.584 -0.831 0.000 1.181 241 A CA 1.912 53.518 52.037 -0.717 0.000 0.627 241 A CB -0.791 17.694 19.000 -0.858 0.000 0.818 241 A HN 0.481 nan 8.150 nan 0.000 0.445 242 K N -1.095 119.046 120.400 -0.433 0.000 2.160 242 K HA -0.145 4.210 4.320 0.058 0.000 0.206 242 K C 1.484 178.004 176.600 -0.133 0.000 1.047 242 K CA 1.566 57.764 56.287 -0.149 0.000 0.930 242 K CB -0.212 32.253 32.500 -0.058 0.000 0.720 242 K HN 0.417 nan 8.250 nan 0.000 0.450 243 M N 0.292 119.732 119.600 -0.267 0.000 2.502 243 M HA 0.134 4.648 4.480 0.058 0.000 0.243 243 M C 0.456 176.570 176.300 -0.309 0.000 1.130 243 M CA 0.238 55.387 55.300 -0.253 0.000 1.055 243 M CB -0.199 32.236 32.600 -0.274 0.000 1.457 243 M HN -0.023 nan 8.290 nan 0.000 0.488 244 I N 3.271 123.604 120.570 -0.396 0.000 2.662 244 I HA -0.014 4.191 4.170 0.058 0.000 0.285 244 I C -1.845 174.211 176.117 -0.101 0.000 1.161 244 I CA -1.384 59.743 61.300 -0.288 0.000 1.415 244 I CB -0.199 37.639 38.000 -0.269 0.000 1.385 244 I HN -0.125 nan 8.210 nan 0.000 0.552 245 P HA -0.012 nan 4.420 nan 0.000 0.260 245 P C 0.877 178.171 177.300 -0.010 0.000 1.185 245 P CA 0.887 63.946 63.100 -0.068 0.000 0.763 245 P CB 0.565 32.209 31.700 -0.093 0.000 0.776 246 G N 2.943 111.748 108.800 0.008 0.000 2.279 246 G HA2 -0.369 3.626 3.960 0.058 0.000 0.223 246 G HA3 -0.369 3.626 3.960 0.058 0.000 0.223 246 G C 0.896 175.821 174.900 0.041 0.000 1.015 246 G CA 0.140 45.251 45.100 0.017 0.000 0.621 246 G HN 0.486 nan 8.290 nan 0.000 0.506 247 F N 3.121 123.031 119.950 -0.066 0.000 2.134 247 F HA -0.050 4.512 4.527 0.058 0.000 0.299 247 F C 2.856 178.627 175.800 -0.049 0.000 1.097 247 F CA 2.404 60.369 58.000 -0.058 0.000 1.264 247 F CB -0.139 38.815 39.000 -0.077 0.000 1.001 247 F HN 0.353 nan 8.300 nan 0.000 0.479 248 R N -0.255 120.301 120.500 0.094 0.000 2.159 248 R HA -0.151 4.223 4.340 0.058 0.000 0.237 248 R C 1.112 177.371 176.300 -0.068 0.000 1.131 248 R CA 1.705 57.812 56.100 0.012 0.000 0.982 248 R CB -0.934 29.388 30.300 0.037 0.000 0.868 248 R HN 0.246 nan 8.270 nan 0.000 0.453 249 D N 0.856 121.211 120.400 -0.076 0.000 2.347 249 D HA 0.097 4.771 4.640 0.058 0.000 0.213 249 D C 0.673 176.904 176.300 -0.115 0.000 0.985 249 D CA 0.359 54.313 54.000 -0.077 0.000 0.879 249 D CB 0.109 40.879 40.800 -0.050 0.000 0.919 249 D HN 0.198 nan 8.370 nan 0.000 0.526 250 L N 1.119 122.225 121.223 -0.195 0.000 2.453 250 L HA 0.133 4.507 4.340 0.058 0.000 0.261 250 L C 1.269 178.023 176.870 -0.193 0.000 1.179 250 L CA -0.442 54.266 54.840 -0.221 0.000 0.813 250 L CB 0.423 42.260 42.059 -0.370 0.000 1.110 250 L HN -0.031 nan 8.230 nan 0.000 0.466 251 T N -2.229 112.236 114.554 -0.148 0.000 2.856 251 T HA -0.014 4.370 4.350 0.058 0.000 0.306 251 T C 1.229 175.849 174.700 -0.132 0.000 1.062 251 T CA -0.060 61.973 62.100 -0.112 0.000 1.083 251 T CB 1.300 70.121 68.868 -0.078 0.000 0.984 251 T HN 0.665 nan 8.240 nan 0.000 0.542 252 S N 1.009 116.654 115.700 -0.091 0.000 2.372 252 S HA -0.217 4.288 4.470 0.058 0.000 0.227 252 S C 1.580 176.142 174.600 -0.064 0.000 1.044 252 S CA 2.041 60.198 58.200 -0.071 0.000 1.050 252 S CB -0.960 62.217 63.200 -0.039 0.000 0.901 252 S HN 0.814 nan 8.310 nan 0.000 0.447 253 D N 1.081 121.449 120.400 -0.053 0.000 2.116 253 D HA -0.092 4.583 4.640 0.058 0.000 0.193 253 D C 1.760 178.030 176.300 -0.050 0.000 0.998 253 D CA 1.437 55.413 54.000 -0.039 0.000 0.836 253 D CB -0.657 40.123 40.800 -0.033 0.000 0.951 253 D HN 0.434 nan 8.370 nan 0.000 0.449 254 D N 0.141 120.492 120.400 -0.081 0.000 2.144 254 D HA -0.098 4.577 4.640 0.058 0.000 0.200 254 D C 2.146 178.371 176.300 -0.124 0.000 0.978 254 D CA 0.619 54.562 54.000 -0.095 0.000 0.833 254 D CB -0.176 40.554 40.800 -0.117 0.000 0.961 254 D HN 0.351 nan 8.370 nan 0.000 0.470 255 Q N -0.008 119.666 119.800 -0.210 0.000 2.096 255 Q HA -0.111 4.263 4.340 0.058 0.000 0.204 255 Q C 2.423 178.461 176.000 0.064 0.000 0.982 255 Q CA 0.877 56.544 55.803 -0.227 0.000 0.850 255 Q CB -0.008 28.542 28.738 -0.313 0.000 0.901 255 Q HN 0.363 nan 8.270 nan 0.000 0.422 256 I N -0.184 120.402 120.570 0.027 0.000 2.202 256 I HA -0.251 3.954 4.170 0.058 0.000 0.242 256 I C 2.238 178.387 176.117 0.053 0.000 1.091 256 I CA 0.750 62.080 61.300 0.051 0.000 1.368 256 I CB -0.333 37.680 38.000 0.022 0.000 1.058 256 I HN 0.034 nan 8.210 nan 0.000 0.410 257 V N 1.274 121.206 119.914 0.030 0.000 2.252 257 V HA -0.306 3.849 4.120 0.058 0.000 0.249 257 V C 2.428 178.556 176.094 0.055 0.000 1.056 257 V CA 1.933 64.252 62.300 0.032 0.000 1.022 257 V CB -0.551 31.279 31.823 0.011 0.000 0.641 257 V HN 0.368 nan 8.190 nan 0.000 0.445 258 L N -1.132 120.139 121.223 0.080 0.000 2.046 258 L HA -0.185 4.190 4.340 0.058 0.000 0.208 258 L C 2.404 179.355 176.870 0.135 0.000 1.077 258 L CA 1.455 56.369 54.840 0.124 0.000 0.747 258 L CB -0.469 41.715 42.059 0.208 0.000 0.896 258 L HN 0.302 nan 8.230 nan 0.000 0.432 259 L N -0.508 120.812 121.223 0.161 0.000 2.056 259 L HA -0.195 4.179 4.340 0.058 0.000 0.207 259 L C 2.687 179.602 176.870 0.075 0.000 1.078 259 L CA 1.315 56.223 54.840 0.113 0.000 0.749 259 L CB -0.321 41.813 42.059 0.125 0.000 0.901 259 L HN 0.180 nan 8.230 nan 0.000 0.433 260 K N -0.277 120.166 120.400 0.072 0.000 2.057 260 K HA -0.157 4.197 4.320 0.058 0.000 0.207 260 K C 2.275 178.918 176.600 0.072 0.000 1.049 260 K CA 1.811 58.142 56.287 0.073 0.000 0.931 260 K CB -0.178 32.359 32.500 0.061 0.000 0.714 260 K HN 0.385 nan 8.250 nan 0.000 0.440 261 S N 0.384 116.113 115.700 0.050 0.000 2.428 261 S HA -0.086 4.419 4.470 0.058 0.000 0.230 261 S C 1.993 176.598 174.600 0.008 0.000 1.014 261 S CA 1.240 59.455 58.200 0.024 0.000 0.957 261 S CB -0.072 63.139 63.200 0.019 0.000 0.784 261 S HN 0.278 nan 8.310 nan 0.000 0.499 262 S N 1.103 116.817 115.700 0.023 0.000 2.517 262 S HA 0.507 5.011 4.470 0.058 0.000 0.214 262 S C 1.917 176.515 174.600 -0.003 0.000 0.991 262 S CA 0.230 58.431 58.200 0.001 0.000 0.906 262 S CB -0.259 62.951 63.200 0.017 0.000 0.789 262 S HN 0.634 nan 8.310 nan 0.000 0.513 263 A N 2.471 125.313 122.820 0.037 0.000 1.873 263 A HA -0.043 4.312 4.320 0.058 0.000 0.218 263 A C 2.102 179.708 177.584 0.036 0.000 1.193 263 A CA 1.766 53.837 52.037 0.057 0.000 0.629 263 A CB -0.995 18.076 19.000 0.120 0.000 0.826 263 A HN 0.548 nan 8.150 nan 0.000 0.447 264 I N 0.362 120.939 120.570 0.010 0.000 2.208 264 I HA -0.235 3.969 4.170 0.058 0.000 0.245 264 I C 2.213 178.207 176.117 -0.205 0.000 1.097 264 I CA 2.032 63.219 61.300 -0.189 0.000 1.363 264 I CB -0.422 37.242 38.000 -0.559 0.000 1.051 264 I HN 0.504 nan 8.210 nan 0.000 0.413 265 E N -0.458 119.641 120.200 -0.169 0.000 2.051 265 E HA -0.192 4.192 4.350 0.058 0.000 0.192 265 E C 2.232 178.763 176.600 -0.115 0.000 0.991 265 E CA 1.737 58.033 56.400 -0.172 0.000 0.799 265 E CB -0.308 29.308 29.700 -0.139 0.000 0.748 265 E HN 0.393 nan 8.360 nan 0.000 0.449 266 V N 1.520 121.387 119.914 -0.077 0.000 2.427 266 V HA -0.233 3.922 4.120 0.058 0.000 0.248 266 V C 2.232 178.300 176.094 -0.042 0.000 1.051 266 V CA 1.381 63.639 62.300 -0.070 0.000 1.048 266 V CB -0.431 31.353 31.823 -0.066 0.000 0.666 266 V HN 0.247 nan 8.190 nan 0.000 0.456 267 I N -0.692 119.856 120.570 -0.036 0.000 2.226 267 I HA -0.293 3.912 4.170 0.058 0.000 0.245 267 I C 2.522 178.646 176.117 0.011 0.000 1.100 267 I CA 1.796 63.092 61.300 -0.007 0.000 1.374 267 I CB -0.275 37.704 38.000 -0.036 0.000 1.057 267 I HN 0.262 nan 8.210 nan 0.000 0.413 268 M N 0.032 119.604 119.600 -0.047 0.000 2.108 268 M HA -0.232 4.282 4.480 0.058 0.000 0.261 268 M C 2.353 178.769 176.300 0.193 0.000 1.066 268 M CA 1.913 57.218 55.300 0.009 0.000 1.107 268 M CB -0.416 32.071 32.600 -0.187 0.000 1.356 268 M HN 0.220 nan 8.290 nan 0.000 0.406 269 L N 0.013 121.326 121.223 0.149 0.000 1.989 269 L HA -0.246 4.128 4.340 0.058 0.000 0.211 269 L C 2.771 179.796 176.870 0.257 0.000 1.071 269 L CA 1.719 56.687 54.840 0.213 0.000 0.749 269 L CB -0.816 41.262 42.059 0.032 0.000 0.890 269 L HN 0.379 nan 8.230 nan 0.000 0.431 270 R N 0.237 120.841 120.500 0.173 0.000 2.148 270 R HA -0.129 4.246 4.340 0.058 0.000 0.227 270 R C 2.233 178.777 176.300 0.405 0.000 1.103 270 R CA 1.550 57.811 56.100 0.269 0.000 0.983 270 R CB -0.683 29.748 30.300 0.217 0.000 0.874 270 R HN 0.422 nan 8.270 nan 0.000 0.451 271 S N 0.468 116.400 115.700 0.387 0.000 2.447 271 S HA -0.161 4.343 4.470 0.058 0.000 0.233 271 S C 1.744 176.720 174.600 0.626 0.000 1.006 271 S CA 1.018 59.521 58.200 0.505 0.000 0.957 271 S CB -0.634 62.763 63.200 0.328 0.000 0.773 271 S HN 0.554 nan 8.310 nan 0.000 0.507 272 N N 1.200 120.167 118.700 0.445 0.000 2.289 272 N HA -0.203 4.572 4.740 0.058 0.000 0.184 272 N C 1.988 177.653 175.510 0.258 0.000 1.016 272 N CA 1.200 54.441 53.050 0.319 0.000 0.872 272 N CB -0.238 38.349 38.487 0.167 0.000 0.973 272 N HN 0.718 nan 8.380 nan 0.000 0.433 273 Q N 0.434 120.353 119.800 0.198 0.000 2.224 273 Q HA -0.080 4.295 4.340 0.058 0.000 0.203 273 Q C 1.642 177.815 176.000 0.288 0.000 0.970 273 Q CA 1.539 57.400 55.803 0.097 0.000 0.865 273 Q CB 0.079 28.740 28.738 -0.128 0.000 0.922 273 Q HN 0.408 nan 8.270 nan 0.000 0.445 274 S N -1.046 114.932 115.700 0.464 0.000 2.548 274 S HA 0.066 4.570 4.470 0.058 0.000 0.215 274 S C 0.301 175.082 174.600 0.302 0.000 0.976 274 S CA -0.683 57.765 58.200 0.413 0.000 0.908 274 S CB -0.113 63.354 63.200 0.445 0.000 0.781 274 S HN 0.329 nan 8.310 nan 0.000 0.519 275 F N 3.359 123.394 119.950 0.142 0.000 2.538 275 F HA 0.436 4.996 4.527 0.056 0.000 0.371 275 F C 0.442 176.171 175.800 -0.118 0.000 1.087 275 F CA 0.273 58.183 58.000 -0.149 0.000 1.250 275 F CB 0.985 39.843 39.000 -0.237 0.000 1.110 275 F HN 0.034 nan 8.300 nan 0.000 0.570 276 T N 7.766 121.805 114.554 -0.857 0.000 2.791 276 T HA 0.221 4.606 4.350 0.058 0.000 0.288 276 T C 1.113 175.334 174.700 -0.799 0.000 0.999 276 T CA -0.675 61.081 62.100 -0.573 0.000 0.952 276 T CB 0.696 69.350 68.868 -0.357 0.000 0.938 276 T HN 0.859 nan 8.240 nan 0.000 0.444 277 M N 2.791 122.169 119.600 -0.371 0.000 2.149 277 M HA -0.090 4.425 4.480 0.058 0.000 0.261 277 M C 1.431 177.624 176.300 -0.178 0.000 1.064 277 M CA 1.722 56.919 55.300 -0.171 0.000 1.102 277 M CB -0.081 32.515 32.600 -0.006 0.000 1.369 277 M HN 0.696 nan 8.290 nan 0.000 0.408 278 D N 0.585 120.877 120.400 -0.180 0.000 2.087 278 D HA -0.189 4.485 4.640 0.058 0.000 0.192 278 D C 1.156 177.374 176.300 -0.138 0.000 0.993 278 D CA 1.781 55.706 54.000 -0.126 0.000 0.828 278 D CB -0.610 40.124 40.800 -0.110 0.000 0.968 278 D HN 0.590 nan 8.370 nan 0.000 0.448 279 D N -0.543 119.737 120.400 -0.200 0.000 2.402 279 D HA 0.022 4.696 4.640 0.058 0.000 0.216 279 D C 0.231 176.402 176.300 -0.215 0.000 1.128 279 D CA -0.339 53.563 54.000 -0.163 0.000 0.833 279 D CB 0.249 40.974 40.800 -0.125 0.000 0.971 279 D HN -0.181 nan 8.370 nan 0.000 0.503 280 M N 1.144 120.528 119.600 -0.361 0.000 2.297 280 M HA -0.204 4.311 4.480 0.058 0.000 0.200 280 M C -0.726 175.298 176.300 -0.460 0.000 0.414 280 M CA 0.393 55.470 55.300 -0.371 0.000 0.449 280 M CB -1.994 30.589 32.600 -0.030 0.000 1.436 280 M HN 0.407 nan 8.290 nan 0.000 0.912 281 S N -1.671 113.573 115.700 -0.760 0.000 2.627 281 S HA 0.834 5.338 4.470 0.058 0.000 0.283 281 S C -1.038 173.279 174.600 -0.473 0.000 1.127 281 S CA -1.019 56.946 58.200 -0.393 0.000 0.863 281 S CB 1.891 65.019 63.200 -0.119 0.000 1.121 281 S HN 0.451 nan 8.310 nan 0.000 0.479 282 W N 1.907 123.286 121.300 0.133 0.000 2.283 282 W HA 0.293 4.988 4.660 0.058 0.000 0.317 282 W C -0.562 175.983 176.519 0.043 0.000 1.042 282 W CA -0.436 57.032 57.345 0.206 0.000 1.348 282 W CB 1.177 30.899 29.460 0.437 0.000 1.216 282 W HN 0.802 nan 8.180 nan 0.000 0.404 283 D N 2.619 123.079 120.400 0.099 0.000 2.411 283 D HA 0.190 4.865 4.640 0.058 0.000 0.225 283 D C -0.023 176.159 176.300 -0.198 0.000 1.156 283 D CA -0.114 53.854 54.000 -0.053 0.000 0.874 283 D CB 0.471 41.229 40.800 -0.069 0.000 1.034 283 D HN 0.129 nan 8.370 nan 0.000 0.502 284 C N 3.468 122.549 119.300 -0.366 0.000 2.336 284 C HA 0.611 5.106 4.460 0.058 0.000 0.332 284 C C 1.588 176.223 174.990 -0.592 0.000 1.375 284 C CA -0.027 58.399 59.018 -0.987 0.000 1.785 284 C CB -0.911 26.371 27.740 -0.764 0.000 2.407 284 C HN 0.902 nan 8.230 nan 0.000 0.562 285 G N 1.037 109.687 108.800 -0.248 0.000 2.175 285 G HA2 -0.172 3.822 3.960 0.058 0.000 0.244 285 G HA3 -0.172 3.822 3.960 0.058 0.000 0.244 285 G C 0.096 174.972 174.900 -0.039 0.000 0.982 285 G CA 0.489 45.564 45.100 -0.042 0.000 0.641 285 G HN 0.859 nan 8.290 nan 0.000 0.527 286 S N -1.300 114.353 115.700 -0.079 0.000 2.533 286 S HA 0.579 5.084 4.470 0.058 0.000 0.271 286 S C 0.661 175.141 174.600 -0.200 0.000 1.143 286 S CA 0.593 58.710 58.200 -0.139 0.000 0.891 286 S CB 1.838 64.927 63.200 -0.185 0.000 1.105 286 S HN 0.228 nan 8.310 nan 0.000 0.468 287 Q N 1.654 121.335 119.800 -0.197 0.000 2.234 287 Q HA -0.063 4.312 4.340 0.058 0.000 0.206 287 Q C 1.143 177.009 176.000 -0.224 0.000 0.980 287 Q CA 2.215 57.912 55.803 -0.176 0.000 0.869 287 Q CB -0.117 28.538 28.738 -0.139 0.000 0.912 287 Q HN 0.781 nan 8.270 nan 0.000 0.436 288 D N -1.641 118.544 120.400 -0.357 0.000 2.234 288 D HA -0.091 4.584 4.640 0.058 0.000 0.205 288 D C -0.014 176.085 176.300 -0.335 0.000 0.962 288 D CA 0.738 54.492 54.000 -0.411 0.000 0.855 288 D CB 0.203 40.602 40.800 -0.668 0.000 0.951 288 D HN 0.429 nan 8.370 nan 0.000 0.500 289 Y N -0.061 120.084 120.300 -0.257 0.000 2.774 289 Y HA 0.270 4.842 4.550 0.037 0.000 0.305 289 Y C 0.371 175.780 175.900 -0.820 0.000 1.067 289 Y CA -0.747 57.044 58.100 -0.516 0.000 1.304 289 Y CB 0.451 38.835 38.460 -0.126 0.000 1.209 289 Y HN -0.318 nan 8.280 nan 0.000 0.543 290 K N 1.500 121.624 120.400 -0.460 0.000 2.316 290 K HA 0.323 4.677 4.320 0.058 0.000 0.267 290 K C -1.563 174.896 176.600 -0.235 0.000 1.025 290 K CA -0.414 55.692 56.287 -0.302 0.000 0.896 290 K CB 0.566 32.978 32.500 -0.146 0.000 1.124 290 K HN 0.190 nan 8.250 nan 0.000 0.451 291 Y N 2.680 123.161 120.300 0.301 0.000 2.342 291 Y HA 0.209 4.785 4.550 0.043 0.000 0.334 291 Y C 0.324 176.493 175.900 0.449 0.000 1.067 291 Y CA -0.804 57.511 58.100 0.358 0.000 1.128 291 Y CB 1.263 39.950 38.460 0.378 0.000 1.200 291 Y HN 0.698 nan 8.280 nan 0.000 0.464 292 D N -0.644 120.056 120.400 0.501 0.000 2.654 292 D HA 0.250 4.925 4.640 0.058 0.000 0.255 292 D C 0.441 176.993 176.300 0.420 0.000 1.101 292 D CA -0.800 53.438 54.000 0.396 0.000 1.116 292 D CB 0.581 41.505 40.800 0.208 0.000 1.348 292 D HN 0.242 nan 8.370 nan 0.000 0.609 293 V N -0.183 119.924 119.914 0.321 0.000 2.407 293 V HA -0.219 3.935 4.120 0.058 0.000 0.248 293 V C 2.189 178.414 176.094 0.219 0.000 1.055 293 V CA 2.527 64.996 62.300 0.283 0.000 1.049 293 V CB -0.940 31.007 31.823 0.207 0.000 0.662 293 V HN 0.714 nan 8.190 nan 0.000 0.455 294 T N -0.625 114.038 114.554 0.182 0.000 2.746 294 T HA -0.185 4.199 4.350 0.058 0.000 0.267 294 T C 1.647 176.441 174.700 0.156 0.000 1.039 294 T CA 1.555 63.741 62.100 0.144 0.000 1.142 294 T CB -0.378 68.557 68.868 0.113 0.000 0.866 294 T HN 0.465 nan 8.240 nan 0.000 0.444 295 D N 1.057 121.574 120.400 0.196 0.000 2.106 295 D HA -0.095 4.580 4.640 0.058 0.000 0.191 295 D C 2.299 178.702 176.300 0.170 0.000 0.997 295 D CA 0.918 55.040 54.000 0.204 0.000 0.834 295 D CB -0.655 40.326 40.800 0.302 0.000 0.956 295 D HN 0.207 nan 8.370 nan 0.000 0.448 296 V N 1.425 121.452 119.914 0.188 0.000 2.392 296 V HA -0.244 3.910 4.120 0.058 0.000 0.249 296 V C 2.619 178.822 176.094 0.182 0.000 1.059 296 V CA 1.992 64.393 62.300 0.169 0.000 1.051 296 V CB -0.795 31.131 31.823 0.172 0.000 0.658 296 V HN 0.269 nan 8.190 nan 0.000 0.455 297 S N 0.205 116.003 115.700 0.162 0.000 2.402 297 S HA -0.176 4.328 4.470 0.058 0.000 0.229 297 S C 1.747 176.398 174.600 0.084 0.000 1.021 297 S CA 1.080 59.358 58.200 0.130 0.000 0.974 297 S CB -0.448 62.819 63.200 0.113 0.000 0.800 297 S HN 0.648 nan 8.310 nan 0.000 0.484 298 K N 1.145 121.597 120.400 0.087 0.000 2.551 298 K HA 0.321 4.675 4.320 0.058 0.000 0.192 298 K C 1.350 177.978 176.600 0.046 0.000 1.027 298 K CA 0.490 56.815 56.287 0.063 0.000 1.059 298 K CB -0.068 32.478 32.500 0.076 0.000 0.831 298 K HN 0.522 nan 8.250 nan 0.000 0.508 299 A N 0.215 123.061 122.820 0.043 0.000 2.348 299 A HA 0.322 4.677 4.320 0.058 0.000 0.224 299 A C 1.224 178.736 177.584 -0.121 0.000 1.227 299 A CA 0.466 52.501 52.037 -0.003 0.000 0.885 299 A CB 0.141 19.168 19.000 0.045 0.000 0.933 299 A HN 0.335 nan 8.150 nan 0.000 0.506 300 G N -1.205 107.530 108.800 -0.109 0.000 2.184 300 G HA2 -0.152 3.843 3.960 0.058 0.000 0.206 300 G HA3 -0.152 3.843 3.960 0.058 0.000 0.206 300 G C 0.023 174.791 174.900 -0.220 0.000 0.995 300 G CA 0.032 45.027 45.100 -0.175 0.000 0.651 300 G HN 0.572 nan 8.290 nan 0.000 0.511 301 H N 0.880 119.969 119.070 0.032 0.000 2.495 301 H HA 0.682 5.272 4.556 0.057 0.000 0.350 301 H C 0.851 176.203 175.328 0.039 0.000 1.202 301 H CA 0.884 56.951 56.048 0.032 0.000 1.322 301 H CB 1.510 31.303 29.762 0.052 0.000 1.544 301 H HN 0.457 nan 8.280 nan 0.000 0.565 302 T N -1.831 112.839 114.554 0.193 0.000 2.927 302 T HA 0.328 4.713 4.350 0.058 0.000 0.286 302 T C 1.530 176.293 174.700 0.106 0.000 1.040 302 T CA -0.942 61.227 62.100 0.115 0.000 1.010 302 T CB 0.750 69.664 68.868 0.076 0.000 1.177 302 T HN 0.408 nan 8.240 nan 0.000 0.546 303 L N 0.151 121.424 121.223 0.084 0.000 2.275 303 L HA 0.013 4.388 4.340 0.058 0.000 0.215 303 L C 2.907 179.815 176.870 0.062 0.000 1.119 303 L CA 1.251 56.138 54.840 0.079 0.000 0.790 303 L CB -0.544 41.556 42.059 0.069 0.000 0.919 303 L HN 0.879 nan 8.230 nan 0.000 0.443 304 E N 0.451 120.682 120.200 0.052 0.000 2.171 304 E HA -0.279 4.105 4.350 0.058 0.000 0.197 304 E C 2.087 178.703 176.600 0.028 0.000 0.997 304 E CA 1.308 57.730 56.400 0.036 0.000 0.810 304 E CB 0.103 29.821 29.700 0.030 0.000 0.738 304 E HN 0.362 nan 8.360 nan 0.000 0.467 305 L N -0.041 121.200 121.223 0.030 0.000 2.200 305 L HA 0.088 4.463 4.340 0.058 0.000 0.200 305 L C 1.964 178.848 176.870 0.023 0.000 1.072 305 L CA 1.046 55.884 54.840 -0.004 0.000 0.787 305 L CB -0.111 41.904 42.059 -0.073 0.000 0.957 305 L HN 0.113 nan 8.230 nan 0.000 0.459 306 I N -0.253 120.355 120.570 0.064 0.000 2.252 306 I HA -0.237 3.968 4.170 0.058 0.000 0.245 306 I C 2.480 178.674 176.117 0.127 0.000 1.102 306 I CA 1.478 62.848 61.300 0.117 0.000 1.385 306 I CB -0.287 37.806 38.000 0.154 0.000 1.064 306 I HN 0.423 nan 8.210 nan 0.000 0.414 307 E N 1.378 121.636 120.200 0.097 0.000 2.031 307 E HA -0.206 4.178 4.350 0.058 0.000 0.193 307 E C -0.560 176.088 176.600 0.081 0.000 0.994 307 E CA 1.457 57.910 56.400 0.088 0.000 0.800 307 E CB -0.735 29.006 29.700 0.069 0.000 0.752 307 E HN 0.249 nan 8.360 nan 0.000 0.447 308 P HA -0.172 nan 4.420 nan 0.000 0.217 308 P C 1.475 178.830 177.300 0.091 0.000 1.148 308 P CA 0.918 64.055 63.100 0.062 0.000 0.828 308 P CB -0.081 31.638 31.700 0.032 0.000 0.783 309 L N -1.077 120.202 121.223 0.092 0.000 2.056 309 L HA -0.121 4.254 4.340 0.058 0.000 0.207 309 L C 2.050 179.026 176.870 0.176 0.000 1.078 309 L CA 1.893 56.813 54.840 0.134 0.000 0.749 309 L CB -1.162 40.982 42.059 0.141 0.000 0.901 309 L HN -0.148 nan 8.230 nan 0.000 0.433 310 I N -0.297 120.359 120.570 0.144 0.000 2.179 310 I HA -0.248 3.956 4.170 0.058 0.000 0.242 310 I C 2.432 178.543 176.117 -0.009 0.000 1.088 310 I CA 1.196 62.529 61.300 0.055 0.000 1.357 310 I CB -1.152 36.923 38.000 0.125 0.000 1.051 310 I HN 0.249 nan 8.210 nan 0.000 0.409 311 K N 0.503 120.933 120.400 0.050 0.000 2.063 311 K HA -0.199 4.156 4.320 0.058 0.000 0.208 311 K C 1.984 178.591 176.600 0.012 0.000 1.048 311 K CA 1.212 57.518 56.287 0.032 0.000 0.928 311 K CB -0.887 31.645 32.500 0.053 0.000 0.713 311 K HN 0.201 nan 8.250 nan 0.000 0.442 312 F N 1.826 121.727 119.950 -0.081 0.000 2.069 312 F HA -0.285 4.276 4.527 0.057 0.000 0.298 312 F C 2.031 177.728 175.800 -0.172 0.000 1.113 312 F CA 1.638 59.580 58.000 -0.097 0.000 1.214 312 F CB -0.134 38.825 39.000 -0.069 0.000 0.978 312 F HN 0.031 nan 8.300 nan 0.000 0.474 313 Q N 0.234 119.872 119.800 -0.270 0.000 2.096 313 Q HA -0.155 4.220 4.340 0.058 0.000 0.204 313 Q C 2.570 178.185 176.000 -0.642 0.000 0.982 313 Q CA 1.804 57.187 55.803 -0.700 0.000 0.850 313 Q CB -1.141 26.674 28.738 -1.540 0.000 0.901 313 Q HN 0.423 nan 8.270 nan 0.000 0.422 314 V N 0.662 120.334 119.914 -0.403 0.000 2.261 314 V HA -0.211 3.944 4.120 0.058 0.000 0.246 314 V C 2.384 178.404 176.094 -0.123 0.000 1.047 314 V CA 2.088 64.334 62.300 -0.089 0.000 1.015 314 V CB -1.300 30.533 31.823 0.016 0.000 0.642 314 V HN 0.474 nan 8.190 nan 0.000 0.446 315 G N -0.384 108.309 108.800 -0.178 0.000 2.440 315 G HA2 -0.267 3.727 3.960 0.058 0.000 0.218 315 G HA3 -0.267 3.727 3.960 0.058 0.000 0.218 315 G C 1.590 176.352 174.900 -0.231 0.000 1.154 315 G CA 1.223 46.220 45.100 -0.172 0.000 0.767 315 G HN 0.429 nan 8.290 nan 0.000 0.552 316 L N 0.447 121.424 121.223 -0.409 0.000 2.027 316 L HA 0.131 4.505 4.340 0.058 0.000 0.206 316 L C 2.649 179.412 176.870 -0.179 0.000 1.074 316 L CA 2.170 56.782 54.840 -0.379 0.000 0.745 316 L CB -0.526 41.145 42.059 -0.647 0.000 0.898 316 L HN 0.107 nan 8.230 nan 0.000 0.433 317 K N 0.243 120.561 120.400 -0.137 0.000 2.032 317 K HA -0.194 4.160 4.320 0.058 0.000 0.209 317 K C 2.014 178.608 176.600 -0.010 0.000 1.048 317 K CA 1.724 57.996 56.287 -0.025 0.000 0.927 317 K CB -0.193 32.351 32.500 0.073 0.000 0.712 317 K HN 0.297 nan 8.250 nan 0.000 0.441 318 K N 0.127 120.513 120.400 -0.022 0.000 2.442 318 K HA -0.041 4.313 4.320 0.058 0.000 0.198 318 K C 1.601 178.204 176.600 0.005 0.000 1.044 318 K CA 0.689 56.974 56.287 -0.004 0.000 0.948 318 K CB -0.047 32.446 32.500 -0.012 0.000 0.762 318 K HN 0.158 nan 8.250 nan 0.000 0.472 319 L N 0.409 121.626 121.223 -0.010 0.000 2.376 319 L HA -0.066 4.309 4.340 0.058 0.000 0.219 319 L C -0.251 176.675 176.870 0.093 0.000 1.133 319 L CA 0.411 55.262 54.840 0.017 0.000 0.816 319 L CB -0.755 41.295 42.059 -0.014 0.000 0.933 319 L HN 0.352 nan 8.230 nan 0.000 0.449 320 N N 0.381 119.129 118.700 0.080 0.000 2.714 320 N HA -0.190 4.585 4.740 0.058 0.000 0.252 320 N C -0.431 175.189 175.510 0.183 0.000 1.014 320 N CA -0.008 53.108 53.050 0.109 0.000 0.735 320 N CB -1.392 37.166 38.487 0.118 0.000 0.924 320 N HN 0.254 nan 8.380 nan 0.000 0.540 321 L N 0.515 121.829 121.223 0.153 0.000 2.514 321 L HA 0.038 4.412 4.340 0.058 0.000 0.280 321 L C 1.562 178.532 176.870 0.167 0.000 1.223 321 L CA 0.274 55.237 54.840 0.207 0.000 0.864 321 L CB 0.238 42.381 42.059 0.139 0.000 1.118 321 L HN 0.406 nan 8.230 nan 0.000 0.494 322 H N 2.082 121.218 119.070 0.110 0.000 2.671 322 H HA -0.030 4.561 4.556 0.058 0.000 0.372 322 H C 0.728 176.067 175.328 0.017 0.000 1.227 322 H CA 0.082 56.165 56.048 0.059 0.000 1.426 322 H CB 1.226 31.062 29.762 0.122 0.000 1.480 322 H HN 0.710 nan 8.280 nan 0.000 0.611 323 E N 1.532 121.701 120.200 -0.051 0.000 2.118 323 E HA -0.227 4.158 4.350 0.058 0.000 0.195 323 E C 1.293 177.893 176.600 -0.001 0.000 0.992 323 E CA 1.521 57.920 56.400 -0.002 0.000 0.804 323 E CB 0.259 29.978 29.700 0.032 0.000 0.741 323 E HN 0.593 nan 8.360 nan 0.000 0.458 324 E N 0.602 120.773 120.200 -0.048 0.000 2.085 324 E HA -0.200 4.185 4.350 0.058 0.000 0.194 324 E C 1.874 178.316 176.600 -0.264 0.000 0.994 324 E CA 1.496 57.745 56.400 -0.252 0.000 0.801 324 E CB -0.071 29.240 29.700 -0.650 0.000 0.743 324 E HN 0.349 nan 8.360 nan 0.000 0.453 325 E N -0.715 119.362 120.200 -0.205 0.000 2.106 325 E HA -0.194 4.190 4.350 0.058 0.000 0.192 325 E C 1.944 178.545 176.600 0.001 0.000 0.984 325 E CA 1.076 57.442 56.400 -0.056 0.000 0.806 325 E CB -0.140 29.625 29.700 0.108 0.000 0.750 325 E HN 0.334 nan 8.360 nan 0.000 0.458 326 H N 0.518 119.531 119.070 -0.095 0.000 2.319 326 H HA -0.128 4.462 4.556 0.057 0.000 0.299 326 H C 2.028 177.234 175.328 -0.203 0.000 1.092 326 H CA 2.117 58.079 56.048 -0.144 0.000 1.302 326 H CB -0.131 29.519 29.762 -0.186 0.000 1.373 326 H HN 0.121 nan 8.280 nan 0.000 0.497 327 V N -1.440 118.322 119.914 -0.253 0.000 2.591 327 V HA -0.065 4.089 4.120 0.058 0.000 0.249 327 V C 2.469 178.534 176.094 -0.048 0.000 1.053 327 V CA 1.419 63.561 62.300 -0.264 0.000 1.068 327 V CB -0.857 30.908 31.823 -0.096 0.000 0.689 327 V HN 0.350 nan 8.190 nan 0.000 0.462 328 L N -0.566 120.627 121.223 -0.051 0.000 2.017 328 L HA -0.117 4.257 4.340 0.058 0.000 0.208 328 L C 2.600 179.467 176.870 -0.004 0.000 1.073 328 L CA 1.829 56.665 54.840 -0.006 0.000 0.745 328 L CB -0.613 41.438 42.059 -0.012 0.000 0.894 328 L HN 0.380 nan 8.230 nan 0.000 0.432 329 L N -0.428 120.766 121.223 -0.048 0.000 2.012 329 L HA -0.251 4.123 4.340 0.058 0.000 0.210 329 L C 2.497 179.322 176.870 -0.075 0.000 1.073 329 L CA 1.872 56.683 54.840 -0.049 0.000 0.748 329 L CB -0.406 41.620 42.059 -0.055 0.000 0.891 329 L HN 0.178 nan 8.230 nan 0.000 0.431 330 M N -1.210 118.280 119.600 -0.183 0.000 2.108 330 M HA -0.235 4.280 4.480 0.058 0.000 0.261 330 M C 2.270 178.594 176.300 0.040 0.000 1.066 330 M CA 1.954 57.151 55.300 -0.170 0.000 1.107 330 M CB -0.678 31.630 32.600 -0.487 0.000 1.356 330 M HN 0.449 nan 8.290 nan 0.000 0.406 331 A N 0.502 123.417 122.820 0.159 0.000 1.902 331 A HA -0.124 4.230 4.320 0.058 0.000 0.217 331 A C 2.051 179.680 177.584 0.076 0.000 1.181 331 A CA 1.428 53.563 52.037 0.164 0.000 0.623 331 A CB -0.849 18.209 19.000 0.097 0.000 0.818 331 A HN 0.456 nan 8.150 nan 0.000 0.443 332 I N -0.910 119.694 120.570 0.055 0.000 2.226 332 I HA -0.298 3.906 4.170 0.058 0.000 0.245 332 I C 2.694 178.835 176.117 0.040 0.000 1.100 332 I CA 1.199 62.529 61.300 0.051 0.000 1.374 332 I CB -0.446 37.587 38.000 0.054 0.000 1.057 332 I HN 0.568 nan 8.210 nan 0.000 0.413 333 C N 1.377 120.691 119.300 0.023 0.000 2.398 333 C HA -0.201 4.294 4.460 0.058 0.000 0.276 333 C C 2.757 177.764 174.990 0.028 0.000 1.222 333 C CA 1.093 60.118 59.018 0.011 0.000 1.746 333 C CB -0.889 26.844 27.740 -0.012 0.000 2.039 333 C HN 0.409 nan 8.230 nan 0.000 0.470 334 I N 0.880 121.477 120.570 0.045 0.000 2.142 334 I HA -0.121 4.083 4.170 0.058 0.000 0.240 334 I C 1.194 177.380 176.117 0.116 0.000 1.078 334 I CA 1.339 62.680 61.300 0.069 0.000 1.343 334 I CB -0.393 37.630 38.000 0.038 0.000 1.046 334 I HN 0.115 nan 8.210 nan 0.000 0.405 335 V N 2.091 122.075 119.914 0.116 0.000 2.008 335 V HA 0.089 4.244 4.120 0.058 0.000 0.262 335 V C 0.001 176.140 176.094 0.076 0.000 1.580 335 V CA 0.094 62.470 62.300 0.128 0.000 1.515 335 V CB -1.034 30.870 31.823 0.134 0.000 1.474 335 V HN 0.175 nan 8.190 nan 0.000 0.504 336 S N 4.937 120.674 115.700 0.063 0.000 2.438 336 S HA 0.369 4.873 4.470 0.058 0.000 0.316 336 S C -1.350 173.268 174.600 0.030 0.000 1.084 336 S CA -0.946 57.278 58.200 0.039 0.000 1.107 336 S CB 1.846 65.062 63.200 0.027 0.000 0.981 336 S HN 0.437 nan 8.310 nan 0.000 0.466 337 P HA -0.062 nan 4.420 nan 0.000 0.229 337 P C 0.600 177.905 177.300 0.009 0.000 1.160 337 P CA 0.789 63.898 63.100 0.014 0.000 0.777 337 P CB 0.036 31.743 31.700 0.012 0.000 0.814 338 D N -1.254 119.151 120.400 0.010 0.000 2.349 338 D HA -0.047 4.628 4.640 0.058 0.000 0.224 338 D C 0.572 176.874 176.300 0.003 0.000 1.029 338 D CA 0.107 54.110 54.000 0.005 0.000 0.879 338 D CB -0.356 40.446 40.800 0.003 0.000 0.906 338 D HN -0.029 nan 8.370 nan 0.000 0.528 339 R N 2.048 122.552 120.500 0.007 0.000 2.590 339 R HA 0.185 4.560 4.340 0.058 0.000 0.274 339 R C -2.087 174.216 176.300 0.005 0.000 1.061 339 R CA -1.653 54.451 56.100 0.007 0.000 1.081 339 R CB -0.733 29.577 30.300 0.016 0.000 0.984 339 R HN 0.158 nan 8.270 nan 0.000 0.448 340 P HA -0.062 nan 4.420 nan 0.000 0.260 340 P C 0.651 177.953 177.300 0.004 0.000 1.172 340 P CA 0.826 63.927 63.100 0.002 0.000 0.760 340 P CB 0.280 31.981 31.700 0.002 0.000 0.773 341 G N 1.691 110.492 108.800 0.001 0.000 2.176 341 G HA2 -0.227 3.767 3.960 0.058 0.000 0.253 341 G HA3 -0.227 3.767 3.960 0.058 0.000 0.253 341 G C 0.097 174.995 174.900 -0.004 0.000 0.979 341 G CA -0.131 44.968 45.100 -0.000 0.000 0.641 341 G HN 0.544 nan 8.290 nan 0.000 0.530 342 V N 1.016 120.927 119.914 -0.004 0.000 2.585 342 V HA 0.181 4.336 4.120 0.058 0.000 0.296 342 V C 1.532 177.618 176.094 -0.014 0.000 1.035 342 V CA 1.388 63.681 62.300 -0.011 0.000 1.084 342 V CB 1.398 33.217 31.823 -0.007 0.000 0.953 342 V HN 0.562 nan 8.190 nan 0.000 0.483 343 Q N 2.124 121.911 119.800 -0.022 0.000 2.063 343 Q HA 0.032 4.407 4.340 0.058 0.000 0.194 343 Q C 0.773 176.759 176.000 -0.023 0.000 0.974 343 Q CA 0.614 56.404 55.803 -0.022 0.000 0.827 343 Q CB 0.145 28.868 28.738 -0.025 0.000 0.902 343 Q HN 0.736 nan 8.270 nan 0.000 0.462 344 D N 0.137 120.518 120.400 -0.031 0.000 2.619 344 D HA 0.214 4.888 4.640 0.058 0.000 0.224 344 D C 0.144 176.430 176.300 -0.025 0.000 1.133 344 D CA -0.087 53.895 54.000 -0.030 0.000 1.017 344 D CB 0.642 41.418 40.800 -0.039 0.000 1.077 344 D HN 0.275 nan 8.370 nan 0.000 0.503 345 A N 2.947 125.757 122.820 -0.016 0.000 1.969 345 A HA -0.138 4.216 4.320 0.058 0.000 0.218 345 A C 2.119 179.699 177.584 -0.007 0.000 1.169 345 A CA 0.958 52.989 52.037 -0.010 0.000 0.635 345 A CB -0.047 18.949 19.000 -0.006 0.000 0.810 345 A HN 0.367 nan 8.150 nan 0.000 0.445 346 K N -0.874 119.521 120.400 -0.009 0.000 2.032 346 K HA -0.161 4.194 4.320 0.058 0.000 0.209 346 K C 1.914 178.509 176.600 -0.008 0.000 1.048 346 K CA 1.588 57.871 56.287 -0.007 0.000 0.927 346 K CB -0.335 32.161 32.500 -0.008 0.000 0.712 346 K HN 0.409 nan 8.250 nan 0.000 0.441 347 L N 0.771 121.984 121.223 -0.016 0.000 2.056 347 L HA -0.139 4.236 4.340 0.058 0.000 0.207 347 L C 1.944 178.805 176.870 -0.015 0.000 1.078 347 L CA 1.460 56.288 54.840 -0.019 0.000 0.749 347 L CB -0.373 41.666 42.059 -0.033 0.000 0.901 347 L HN -0.073 nan 8.230 nan 0.000 0.433 348 V N 0.152 120.056 119.914 -0.017 0.000 2.287 348 V HA -0.350 3.805 4.120 0.058 0.000 0.248 348 V C 2.621 178.723 176.094 0.013 0.000 1.053 348 V CA 2.169 64.468 62.300 -0.003 0.000 1.027 348 V CB -0.850 30.972 31.823 -0.002 0.000 0.646 348 V HN 0.652 nan 8.190 nan 0.000 0.447 349 E N 0.280 120.486 120.200 0.010 0.000 2.077 349 E HA -0.241 4.143 4.350 0.058 0.000 0.193 349 E C 2.212 178.822 176.600 0.017 0.000 0.989 349 E CA 1.426 57.836 56.400 0.017 0.000 0.800 349 E CB -0.239 29.469 29.700 0.013 0.000 0.746 349 E HN 0.568 nan 8.360 nan 0.000 0.452 350 A N 1.060 123.886 122.820 0.010 0.000 1.902 350 A HA -0.156 4.199 4.320 0.058 0.000 0.217 350 A C 2.167 179.758 177.584 0.012 0.000 1.181 350 A CA 1.427 53.469 52.037 0.008 0.000 0.623 350 A CB -0.607 18.394 19.000 0.002 0.000 0.818 350 A HN 0.342 nan 8.150 nan 0.000 0.443 351 I N -0.837 119.741 120.570 0.013 0.000 2.179 351 I HA -0.301 3.903 4.170 0.058 0.000 0.242 351 I C 2.813 178.949 176.117 0.031 0.000 1.088 351 I CA 1.753 63.065 61.300 0.021 0.000 1.357 351 I CB -0.434 37.582 38.000 0.027 0.000 1.051 351 I HN 0.489 nan 8.210 nan 0.000 0.409 352 Q N 0.817 120.640 119.800 0.038 0.000 2.096 352 Q HA -0.267 4.107 4.340 0.058 0.000 0.204 352 Q C 1.703 177.732 176.000 0.049 0.000 0.982 352 Q CA 2.026 57.858 55.803 0.048 0.000 0.850 352 Q CB 0.027 28.796 28.738 0.050 0.000 0.901 352 Q HN 0.453 nan 8.270 nan 0.000 0.422 353 D N -0.373 120.051 120.400 0.039 0.000 2.178 353 D HA -0.154 4.520 4.640 0.058 0.000 0.202 353 D C 1.807 178.122 176.300 0.024 0.000 0.974 353 D CA 0.857 54.879 54.000 0.036 0.000 0.841 353 D CB -0.222 40.593 40.800 0.025 0.000 0.953 353 D HN 0.243 nan 8.370 nan 0.000 0.478 354 R N 0.410 120.922 120.500 0.020 0.000 2.091 354 R HA -0.091 4.284 4.340 0.058 0.000 0.238 354 R C 2.256 178.568 176.300 0.020 0.000 1.136 354 R CA 0.927 57.036 56.100 0.015 0.000 0.959 354 R CB -0.226 30.081 30.300 0.012 0.000 0.856 354 R HN 0.182 nan 8.270 nan 0.000 0.437 355 L N -0.176 121.065 121.223 0.030 0.000 2.072 355 L HA -0.089 4.285 4.340 0.058 0.000 0.205 355 L C 2.506 179.410 176.870 0.057 0.000 1.079 355 L CA 1.180 56.042 54.840 0.037 0.000 0.752 355 L CB -0.340 41.744 42.059 0.041 0.000 0.906 355 L HN 0.190 nan 8.230 nan 0.000 0.436 356 S N 0.091 115.835 115.700 0.074 0.000 2.368 356 S HA -0.145 4.360 4.470 0.058 0.000 0.225 356 S C 1.752 176.343 174.600 -0.015 0.000 1.030 356 S CA 1.247 59.513 58.200 0.108 0.000 0.999 356 S CB -0.335 62.962 63.200 0.163 0.000 0.844 356 S HN 0.428 nan 8.310 nan 0.000 0.459 357 N N 1.154 119.838 118.700 -0.027 0.000 2.166 357 N HA -0.049 4.725 4.740 0.058 0.000 0.186 357 N C 1.781 177.277 175.510 -0.022 0.000 1.019 357 N CA 1.337 54.353 53.050 -0.057 0.000 0.856 357 N CB -0.851 37.617 38.487 -0.031 0.000 0.993 357 N HN 0.346 nan 8.380 nan 0.000 0.426 358 T N 1.829 116.392 114.554 0.015 0.000 2.684 358 T HA -0.122 4.263 4.350 0.058 0.000 0.267 358 T C 1.978 176.727 174.700 0.082 0.000 1.036 358 T CA 0.741 62.869 62.100 0.048 0.000 1.148 358 T CB -0.349 68.546 68.868 0.046 0.000 0.863 358 T HN 0.110 nan 8.240 nan 0.000 0.436 359 L N 1.206 122.474 121.223 0.075 0.000 2.017 359 L HA -0.092 4.283 4.340 0.058 0.000 0.208 359 L C 2.465 179.403 176.870 0.115 0.000 1.073 359 L CA 1.776 56.691 54.840 0.125 0.000 0.745 359 L CB -0.795 41.364 42.059 0.167 0.000 0.894 359 L HN 0.248 nan 8.230 nan 0.000 0.432 360 Q N -1.132 118.637 119.800 -0.052 0.000 2.096 360 Q HA -0.194 4.181 4.340 0.058 0.000 0.204 360 Q C 1.985 177.964 176.000 -0.035 0.000 0.982 360 Q CA 2.214 57.926 55.803 -0.152 0.000 0.850 360 Q CB -0.429 28.072 28.738 -0.394 0.000 0.901 360 Q HN 0.574 nan 8.270 nan 0.000 0.422 361 T N 0.347 114.897 114.554 -0.006 0.000 2.746 361 T HA -0.199 4.185 4.350 0.058 0.000 0.267 361 T C 1.474 176.202 174.700 0.046 0.000 1.039 361 T CA 1.310 63.418 62.100 0.013 0.000 1.142 361 T CB -0.464 68.415 68.868 0.018 0.000 0.866 361 T HN 0.362 nan 8.240 nan 0.000 0.444 362 Y N 1.577 121.883 120.300 0.009 0.000 2.128 362 Y HA -0.136 4.449 4.550 0.058 0.000 0.284 362 Y C 2.018 177.945 175.900 0.046 0.000 1.154 362 Y CA 1.038 59.154 58.100 0.028 0.000 1.149 362 Y CB -0.479 38.009 38.460 0.047 0.000 0.976 362 Y HN 0.156 nan 8.280 nan 0.000 0.505 363 I N 0.016 120.702 120.570 0.195 0.000 2.179 363 I HA -0.346 3.858 4.170 0.058 0.000 0.242 363 I C 2.559 178.682 176.117 0.010 0.000 1.088 363 I CA 1.622 63.008 61.300 0.143 0.000 1.357 363 I CB -0.437 37.655 38.000 0.152 0.000 1.051 363 I HN 0.149 nan 8.210 nan 0.000 0.409 364 R N -0.332 120.160 120.500 -0.013 0.000 2.091 364 R HA -0.185 4.189 4.340 0.058 0.000 0.238 364 R C 2.360 178.619 176.300 -0.068 0.000 1.136 364 R CA 1.752 57.833 56.100 -0.033 0.000 0.959 364 R CB -0.617 29.663 30.300 -0.033 0.000 0.856 364 R HN 0.438 nan 8.270 nan 0.000 0.437 365 C N -0.558 118.670 119.300 -0.120 0.000 2.485 365 C HA 0.111 4.606 4.460 0.058 0.000 0.278 365 C C 2.238 177.090 174.990 -0.230 0.000 1.356 365 C CA 0.307 59.232 59.018 -0.156 0.000 1.747 365 C CB -0.344 27.299 27.740 -0.162 0.000 2.001 365 C HN 0.418 nan 8.230 nan 0.000 0.501 366 R N -1.667 118.611 120.500 -0.370 0.000 2.492 366 R HA 0.161 4.535 4.340 0.058 0.000 0.219 366 R C 0.232 176.348 176.300 -0.307 0.000 0.886 366 R CA -0.014 55.810 56.100 -0.459 0.000 1.003 366 R CB -0.502 29.225 30.300 -0.954 0.000 1.345 366 R HN 0.552 nan 8.270 nan 0.000 0.631 367 H N 4.213 123.136 119.070 -0.246 0.000 2.742 367 H HA 0.188 4.779 4.556 0.057 0.000 0.302 367 H C -2.026 173.273 175.328 -0.049 0.000 1.069 367 H CA -1.413 54.583 56.048 -0.086 0.000 1.446 367 H CB 1.157 30.931 29.762 0.020 0.000 1.462 367 H HN -0.084 nan 8.280 nan 0.000 0.499 368 P HA 0.142 nan 4.420 nan 0.000 0.277 368 P C -2.794 174.609 177.300 0.171 0.000 1.240 368 P CA -1.795 61.358 63.100 0.088 0.000 0.798 368 P CB 0.958 32.671 31.700 0.022 0.000 0.979 369 P HA 0.062 nan 4.420 nan 0.000 0.268 369 P C -1.587 175.759 177.300 0.077 0.000 1.208 369 P CA -0.768 62.384 63.100 0.087 0.000 0.777 369 P CB -0.480 31.250 31.700 0.051 0.000 0.875 370 P HA 0.015 nan 4.420 nan 0.000 0.239 370 P C 1.679 179.036 177.300 0.095 0.000 1.188 370 P CA 0.697 63.832 63.100 0.058 0.000 0.794 370 P CB -0.383 31.327 31.700 0.016 0.000 0.937 371 G N 1.841 110.712 108.800 0.117 0.000 2.550 371 G HA2 -0.321 3.674 3.960 0.058 0.000 0.222 371 G HA3 -0.321 3.674 3.960 0.058 0.000 0.222 371 G C 1.643 176.504 174.900 -0.064 0.000 1.113 371 G CA 1.462 46.630 45.100 0.113 0.000 0.748 371 G HN 0.496 nan 8.290 nan 0.000 0.585 372 S N -0.662 115.035 115.700 -0.005 0.000 2.522 372 S HA 0.022 4.526 4.470 0.058 0.000 0.227 372 S C 0.958 175.547 174.600 -0.018 0.000 0.986 372 S CA 0.159 58.291 58.200 -0.114 0.000 0.929 372 S CB -0.215 63.014 63.200 0.049 0.000 0.769 372 S HN 0.584 nan 8.310 nan 0.000 0.529 373 H N 2.535 121.579 119.070 -0.043 0.000 2.899 373 H HA 0.229 4.820 4.556 0.058 0.000 0.303 373 H C 0.574 175.889 175.328 -0.021 0.000 1.042 373 H CA 0.545 56.582 56.048 -0.019 0.000 1.479 373 H CB -0.027 29.731 29.762 -0.006 0.000 1.493 373 H HN 0.284 nan 8.280 nan 0.000 0.534 374 Q N 2.563 122.114 119.800 -0.416 0.000 2.450 374 Q HA -0.277 4.098 4.340 0.058 0.000 0.255 374 Q C 1.103 177.036 176.000 -0.112 0.000 1.003 374 Q CA 0.672 56.310 55.803 -0.276 0.000 1.097 374 Q CB -1.149 27.386 28.738 -0.339 0.000 1.544 374 Q HN 0.668 nan 8.270 nan 0.000 0.531 375 L N -0.382 120.791 121.223 -0.084 0.000 2.012 375 L HA -0.184 4.191 4.340 0.058 0.000 0.210 375 L C 2.007 178.874 176.870 -0.006 0.000 1.073 375 L CA 2.553 57.349 54.840 -0.074 0.000 0.748 375 L CB -0.622 41.333 42.059 -0.173 0.000 0.891 375 L HN 0.418 nan 8.230 nan 0.000 0.431 376 Y N 0.254 120.513 120.300 -0.069 0.000 2.128 376 Y HA -0.251 4.334 4.550 0.058 0.000 0.284 376 Y C 2.385 178.264 175.900 -0.035 0.000 1.154 376 Y CA 1.938 60.017 58.100 -0.035 0.000 1.149 376 Y CB -0.706 37.741 38.460 -0.022 0.000 0.976 376 Y HN 0.265 nan 8.280 nan 0.000 0.505 377 A N 0.312 123.094 122.820 -0.063 0.000 1.902 377 A HA -0.215 4.140 4.320 0.058 0.000 0.217 377 A C 2.214 179.707 177.584 -0.151 0.000 1.181 377 A CA 2.005 53.959 52.037 -0.138 0.000 0.623 377 A CB -0.592 18.377 19.000 -0.053 0.000 0.818 377 A HN 0.543 nan 8.150 nan 0.000 0.443 378 K N -0.943 119.391 120.400 -0.110 0.000 2.097 378 K HA -0.069 4.285 4.320 0.058 0.000 0.206 378 K C 2.045 178.579 176.600 -0.110 0.000 1.049 378 K CA 1.667 57.900 56.287 -0.091 0.000 0.933 378 K CB -0.266 32.192 32.500 -0.069 0.000 0.717 378 K HN 0.520 nan 8.250 nan 0.000 0.442 379 M N 0.272 119.785 119.600 -0.146 0.000 2.156 379 M HA -0.110 4.405 4.480 0.058 0.000 0.264 379 M C 1.900 178.093 176.300 -0.179 0.000 1.067 379 M CA 1.025 56.242 55.300 -0.138 0.000 1.131 379 M CB -0.123 32.406 32.600 -0.118 0.000 1.368 379 M HN 0.062 nan 8.290 nan 0.000 0.416 380 I N 0.345 120.724 120.570 -0.318 0.000 2.226 380 I HA -0.251 3.954 4.170 0.058 0.000 0.245 380 I C 2.451 178.490 176.117 -0.131 0.000 1.100 380 I CA 1.550 62.684 61.300 -0.276 0.000 1.374 380 I CB -1.444 36.321 38.000 -0.393 0.000 1.057 380 I HN 0.333 nan 8.210 nan 0.000 0.413 381 Q N 1.543 121.281 119.800 -0.104 0.000 2.084 381 Q HA -0.191 4.184 4.340 0.058 0.000 0.202 381 Q C 2.090 178.096 176.000 0.010 0.000 0.978 381 Q CA 1.687 57.464 55.803 -0.043 0.000 0.844 381 Q CB -0.113 28.601 28.738 -0.039 0.000 0.898 381 Q HN 0.233 nan 8.270 nan 0.000 0.426 382 K N 0.022 120.434 120.400 0.021 0.000 2.103 382 K HA -0.105 4.250 4.320 0.058 0.000 0.207 382 K C 2.086 178.797 176.600 0.186 0.000 1.048 382 K CA 1.125 57.507 56.287 0.158 0.000 0.930 382 K CB -0.404 32.151 32.500 0.091 0.000 0.716 382 K HN 0.343 nan 8.250 nan 0.000 0.444 383 L N 0.297 121.555 121.223 0.058 0.000 2.093 383 L HA -0.137 4.238 4.340 0.058 0.000 0.208 383 L C 2.586 179.453 176.870 -0.004 0.000 1.085 383 L CA 1.066 55.917 54.840 0.019 0.000 0.755 383 L CB -0.651 41.397 42.059 -0.018 0.000 0.904 383 L HN 0.090 nan 8.230 nan 0.000 0.435 384 A N 0.190 123.006 122.820 -0.006 0.000 1.883 384 A HA -0.241 4.114 4.320 0.058 0.000 0.217 384 A C 1.911 179.489 177.584 -0.009 0.000 1.186 384 A CA 2.057 54.087 52.037 -0.012 0.000 0.624 384 A CB -0.546 18.447 19.000 -0.012 0.000 0.822 384 A HN 0.363 nan 8.150 nan 0.000 0.444 385 D N 0.010 120.427 120.400 0.028 0.000 2.144 385 D HA -0.113 4.562 4.640 0.058 0.000 0.199 385 D C 1.872 178.118 176.300 -0.091 0.000 0.984 385 D CA 0.912 54.929 54.000 0.029 0.000 0.834 385 D CB -0.368 40.539 40.800 0.179 0.000 0.955 385 D HN 0.462 nan 8.370 nan 0.000 0.465 386 L N 0.616 121.755 121.223 -0.140 0.000 2.083 386 L HA -0.140 4.234 4.340 0.058 0.000 0.209 386 L C 2.484 179.244 176.870 -0.185 0.000 1.083 386 L CA 0.856 55.527 54.840 -0.281 0.000 0.752 386 L CB -0.136 41.775 42.059 -0.247 0.000 0.899 386 L HN -0.062 nan 8.230 nan 0.000 0.433 387 R N -0.756 119.679 120.500 -0.108 0.000 2.081 387 R HA -0.136 4.238 4.340 0.058 0.000 0.235 387 R C 2.468 178.720 176.300 -0.081 0.000 1.131 387 R CA 1.521 57.572 56.100 -0.082 0.000 0.960 387 R CB -1.188 29.081 30.300 -0.051 0.000 0.856 387 R HN 0.279 nan 8.270 nan 0.000 0.436 388 S N 0.890 116.545 115.700 -0.076 0.000 2.356 388 S HA -0.046 4.459 4.470 0.058 0.000 0.223 388 S C 2.096 176.647 174.600 -0.083 0.000 1.032 388 S CA 0.868 59.030 58.200 -0.063 0.000 1.005 388 S CB -0.132 63.041 63.200 -0.044 0.000 0.867 388 S HN 0.217 nan 8.310 nan 0.000 0.449 389 L N 1.772 122.917 121.223 -0.130 0.000 2.046 389 L HA -0.119 4.255 4.340 0.058 0.000 0.208 389 L C 2.699 179.487 176.870 -0.137 0.000 1.077 389 L CA 1.407 56.153 54.840 -0.157 0.000 0.747 389 L CB -0.789 41.105 42.059 -0.274 0.000 0.896 389 L HN 0.379 nan 8.230 nan 0.000 0.432 390 N N 0.635 119.243 118.700 -0.153 0.000 2.043 390 N HA -0.237 4.538 4.740 0.058 0.000 0.193 390 N C 1.739 177.206 175.510 -0.072 0.000 1.037 390 N CA 1.828 54.801 53.050 -0.128 0.000 0.851 390 N CB -0.026 38.385 38.487 -0.127 0.000 1.027 390 N HN 0.357 nan 8.380 nan 0.000 0.422 391 E N -0.234 119.928 120.200 -0.064 0.000 2.085 391 E HA -0.211 4.173 4.350 0.058 0.000 0.194 391 E C 1.720 178.297 176.600 -0.038 0.000 0.994 391 E CA 1.248 57.621 56.400 -0.045 0.000 0.801 391 E CB -0.091 29.586 29.700 -0.039 0.000 0.743 391 E HN 0.382 nan 8.360 nan 0.000 0.453 392 E N 0.241 120.418 120.200 -0.038 0.000 2.072 392 E HA -0.195 4.189 4.350 0.058 0.000 0.190 392 E C 1.900 178.480 176.600 -0.034 0.000 0.982 392 E CA 1.170 57.551 56.400 -0.031 0.000 0.803 392 E CB -0.226 29.455 29.700 -0.032 0.000 0.755 392 E HN 0.341 nan 8.360 nan 0.000 0.453 393 H N -0.298 118.685 119.070 -0.144 0.000 2.319 393 H HA -0.089 4.500 4.556 0.056 0.000 0.297 393 H C 1.937 177.219 175.328 -0.075 0.000 1.097 393 H CA 1.926 57.867 56.048 -0.179 0.000 1.285 393 H CB 0.032 29.612 29.762 -0.303 0.000 1.368 393 H HN 0.175 nan 8.280 nan 0.000 0.495 394 S N 0.438 116.073 115.700 -0.108 0.000 2.359 394 S HA -0.151 4.354 4.470 0.058 0.000 0.224 394 S C 2.129 176.707 174.600 -0.037 0.000 1.035 394 S CA 1.468 59.614 58.200 -0.090 0.000 1.018 394 S CB -0.147 63.025 63.200 -0.047 0.000 0.876 394 S HN 0.445 nan 8.310 nan 0.000 0.448 395 K N 1.010 121.386 120.400 -0.040 0.000 2.009 395 K HA -0.178 4.177 4.320 0.058 0.000 0.210 395 K C 2.303 178.884 176.600 -0.031 0.000 1.049 395 K CA 1.553 57.822 56.287 -0.031 0.000 0.929 395 K CB -0.182 32.302 32.500 -0.028 0.000 0.714 395 K HN 0.376 nan 8.250 nan 0.000 0.440 396 Q N -0.898 118.889 119.800 -0.021 0.000 2.079 396 Q HA -0.213 4.161 4.340 0.058 0.000 0.200 396 Q C 2.035 178.011 176.000 -0.039 0.000 0.974 396 Q CA 1.749 57.560 55.803 0.013 0.000 0.840 396 Q CB -0.229 28.618 28.738 0.182 0.000 0.898 396 Q HN 0.452 nan 8.270 nan 0.000 0.430 397 Y N 1.548 121.726 120.300 -0.203 0.000 2.145 397 Y HA -0.244 4.339 4.550 0.055 0.000 0.286 397 Y C 2.489 178.336 175.900 -0.090 0.000 1.145 397 Y CA 1.750 59.724 58.100 -0.210 0.000 1.148 397 Y CB -0.089 38.140 38.460 -0.386 0.000 0.981 397 Y HN -0.078 nan 8.280 nan 0.000 0.507 398 R N -0.332 120.143 120.500 -0.042 0.000 2.105 398 R HA -0.195 4.180 4.340 0.058 0.000 0.239 398 R C 2.555 178.782 176.300 -0.122 0.000 1.135 398 R CA 1.732 57.791 56.100 -0.068 0.000 0.967 398 R CB -0.650 29.643 30.300 -0.011 0.000 0.861 398 R HN 0.424 nan 8.270 nan 0.000 0.442 399 S N 0.951 116.582 115.700 -0.115 0.000 2.357 399 S HA -0.072 4.433 4.470 0.058 0.000 0.221 399 S C 2.101 176.654 174.600 -0.078 0.000 1.031 399 S CA 1.096 59.244 58.200 -0.086 0.000 0.982 399 S CB -0.369 62.787 63.200 -0.073 0.000 0.853 399 S HN 0.507 nan 8.310 nan 0.000 0.458 400 L N 1.697 122.820 121.223 -0.166 0.000 2.093 400 L HA 0.035 4.409 4.340 0.058 0.000 0.208 400 L C 2.208 178.959 176.870 -0.198 0.000 1.085 400 L CA 2.470 57.203 54.840 -0.177 0.000 0.755 400 L CB -1.862 40.060 42.059 -0.228 0.000 0.904 400 L HN 0.556 nan 8.230 nan 0.000 0.435 401 S N -1.047 114.444 115.700 -0.349 0.000 2.515 401 S HA -0.143 4.361 4.470 0.058 0.000 0.231 401 S C 1.810 176.345 174.600 -0.108 0.000 0.987 401 S CA 0.438 58.439 58.200 -0.332 0.000 0.936 401 S CB -1.075 61.714 63.200 -0.685 0.000 0.766 401 S HN 0.555 nan 8.310 nan 0.000 0.528 402 F N 2.165 122.000 119.950 -0.191 0.000 2.502 402 F HA 0.146 4.708 4.527 0.057 0.000 0.298 402 F C 0.930 176.676 175.800 -0.090 0.000 1.111 402 F CA 0.291 58.221 58.000 -0.116 0.000 1.445 402 F CB 0.087 39.030 39.000 -0.094 0.000 1.081 402 F HN 0.161 nan 8.300 nan 0.000 0.558 403 Q N 1.407 121.159 119.800 -0.080 0.000 2.314 403 Q HA 0.123 4.497 4.340 0.058 0.000 0.257 403 Q C -1.753 174.163 176.000 -0.141 0.000 0.975 403 Q CA -1.835 53.894 55.803 -0.124 0.000 0.933 403 Q CB 0.904 29.604 28.738 -0.063 0.000 1.195 403 Q HN 0.132 nan 8.270 nan 0.000 0.426 404 P HA -0.250 nan 4.420 nan 0.000 0.216 404 P C 1.129 178.377 177.300 -0.087 0.000 1.150 404 P CA 1.493 64.514 63.100 -0.131 0.000 0.843 404 P CB 0.273 31.893 31.700 -0.133 0.000 0.787 405 E N -0.799 119.356 120.200 -0.074 0.000 2.153 405 E HA -0.218 4.166 4.350 0.058 0.000 0.194 405 E C 1.436 178.006 176.600 -0.050 0.000 0.988 405 E CA 1.164 57.533 56.400 -0.052 0.000 0.811 405 E CB -0.814 28.860 29.700 -0.043 0.000 0.746 405 E HN 0.210 nan 8.360 nan 0.000 0.466 406 N N 0.817 119.479 118.700 -0.062 0.000 2.173 406 N HA -0.090 4.684 4.740 0.058 0.000 0.184 406 N C 1.913 177.387 175.510 -0.060 0.000 1.025 406 N CA 1.310 54.322 53.050 -0.063 0.000 0.852 406 N CB -0.561 37.874 38.487 -0.086 0.000 0.998 406 N HN 0.127 nan 8.380 nan 0.000 0.427 407 S N 0.839 116.494 115.700 -0.075 0.000 2.370 407 S HA -0.048 4.457 4.470 0.058 0.000 0.226 407 S C 1.911 176.490 174.600 -0.035 0.000 1.033 407 S CA 0.987 59.152 58.200 -0.059 0.000 1.011 407 S CB -0.157 63.000 63.200 -0.073 0.000 0.852 407 S HN 0.207 nan 8.310 nan 0.000 0.457 408 M N 0.453 120.029 119.600 -0.040 0.000 2.346 408 M HA -0.048 4.466 4.480 0.058 0.000 0.263 408 M C 1.473 177.761 176.300 -0.021 0.000 1.064 408 M CA 1.126 56.408 55.300 -0.030 0.000 1.083 408 M CB 0.009 32.590 32.600 -0.032 0.000 1.399 408 M HN 0.068 nan 8.290 nan 0.000 0.435 409 K N -0.016 120.372 120.400 -0.020 0.000 2.393 409 K HA 0.254 4.609 4.320 0.058 0.000 0.193 409 K C 0.374 176.966 176.600 -0.014 0.000 1.026 409 K CA 0.334 56.613 56.287 -0.014 0.000 1.064 409 K CB -0.023 32.470 32.500 -0.011 0.000 0.833 409 K HN 0.343 nan 8.250 nan 0.000 0.521 410 L N 1.773 122.993 121.223 -0.006 0.000 2.399 410 L HA 0.157 4.532 4.340 0.058 0.000 0.266 410 L C 0.901 177.760 176.870 -0.018 0.000 1.114 410 L CA -0.579 54.264 54.840 0.005 0.000 0.804 410 L CB 0.903 42.998 42.059 0.061 0.000 1.146 410 L HN 0.031 nan 8.230 nan 0.000 0.451 411 T N -1.947 112.579 114.554 -0.046 0.000 2.904 411 T HA 0.241 4.626 4.350 0.058 0.000 0.290 411 T C -1.939 172.729 174.700 -0.053 0.000 1.018 411 T CA -1.720 60.343 62.100 -0.062 0.000 1.075 411 T CB 1.386 70.193 68.868 -0.102 0.000 0.986 411 T HN 0.334 nan 8.240 nan 0.000 0.523 412 P HA -0.082 nan 4.420 nan 0.000 0.216 412 P C 1.619 178.882 177.300 -0.061 0.000 1.150 412 P CA 0.369 63.447 63.100 -0.038 0.000 0.843 412 P CB -0.035 31.647 31.700 -0.031 0.000 0.787 413 L N -0.713 120.455 121.223 -0.092 0.000 2.056 413 L HA -0.110 4.265 4.340 0.058 0.000 0.207 413 L C 2.194 178.936 176.870 -0.213 0.000 1.078 413 L CA 1.746 56.507 54.840 -0.132 0.000 0.749 413 L CB -1.141 40.835 42.059 -0.140 0.000 0.901 413 L HN -0.199 nan 8.230 nan 0.000 0.433 414 V N -0.312 119.451 119.914 -0.251 0.000 2.343 414 V HA -0.307 3.847 4.120 0.058 0.000 0.247 414 V C 2.561 178.531 176.094 -0.207 0.000 1.051 414 V CA 2.037 64.095 62.300 -0.403 0.000 1.036 414 V CB -0.531 31.124 31.823 -0.279 0.000 0.654 414 V HN 0.438 nan 8.190 nan 0.000 0.451 415 L N -0.256 120.949 121.223 -0.031 0.000 2.083 415 L HA -0.212 4.162 4.340 0.058 0.000 0.209 415 L C 2.558 179.462 176.870 0.057 0.000 1.083 415 L CA 1.959 56.851 54.840 0.087 0.000 0.752 415 L CB -0.503 41.596 42.059 0.067 0.000 0.899 415 L HN 0.440 nan 8.230 nan 0.000 0.433 416 E N -0.036 120.155 120.200 -0.015 0.000 2.046 416 E HA -0.157 4.228 4.350 0.058 0.000 0.190 416 E C 2.204 178.798 176.600 -0.010 0.000 0.982 416 E CA 1.220 57.615 56.400 -0.008 0.000 0.800 416 E CB 0.213 29.895 29.700 -0.030 0.000 0.756 416 E HN 0.242 nan 8.360 nan 0.000 0.449 417 V N 0.382 120.243 119.914 -0.089 0.000 2.488 417 V HA -0.130 4.024 4.120 0.058 0.000 0.246 417 V C 1.865 178.012 176.094 0.088 0.000 1.046 417 V CA 1.325 63.581 62.300 -0.074 0.000 1.053 417 V CB -0.396 31.300 31.823 -0.212 0.000 0.679 417 V HN 0.320 nan 8.190 nan 0.000 0.458 418 F N -0.080 119.788 119.950 -0.136 0.000 2.797 418 F HA 0.209 4.769 4.527 0.056 0.000 0.302 418 F C 1.955 177.710 175.800 -0.076 0.000 1.130 418 F CA 0.290 58.135 58.000 -0.260 0.000 1.387 418 F CB 0.238 38.759 39.000 -0.797 0.000 1.107 418 F HN 0.311 nan 8.300 nan 0.000 0.577 419 G N -0.519 108.408 108.800 0.211 0.000 2.894 419 G HA2 0.007 4.002 3.960 0.058 0.000 0.202 419 G HA3 0.007 4.002 3.960 0.058 0.000 0.202 419 G C 0.395 175.375 174.900 0.133 0.000 1.130 419 G CA -0.156 45.075 45.100 0.218 0.000 0.820 419 G HN -0.016 nan 8.290 nan 0.000 0.647 420 N N 1.196 119.953 118.700 0.095 0.000 2.235 420 N HA 0.471 5.246 4.740 0.058 0.000 0.231 420 N C 0.471 176.014 175.510 0.055 0.000 1.330 420 N CA 0.772 53.862 53.050 0.067 0.000 0.898 420 N CB 0.209 38.724 38.487 0.046 0.000 1.151 420 N HN 0.526 nan 8.380 nan 0.000 0.472 421 E N 0.000 120.225 120.200 0.042 0.000 2.725 421 E HA 0.000 4.385 4.350 0.058 0.000 0.291 421 E CA 0.000 56.420 56.400 0.033 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