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 1muo_1_A DATA FIRST_RESID 128 DATA SEQUENCE WALEDFEIGR PLGKGKFGNV YLAREKQSKF ILALKVLFKA QLEKAGVEHQ DATA SEQUENCE LRREVEIQSH LRHPNILRLY GYFHDATRVY LILEYAPLGT VYRELQKLSK DATA SEQUENCE FDEQRTATYI TELANALSYC HSKRVIHRDI KPENLLLGSA GELKIADFGW DATA SEQUENCE SXXXXXXXXX XLCGTLDYLP PEMIEGRMHD EKVDLWSLGV LCYEFLVGKP DATA SEQUENCE PFEANTYQET YKRISRVEFT FPDFVTEGAR DLISRLLKHN PSQRPMLREV DATA SEQUENCE LEHPWITANS S 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 128 W HA 0.000 nan 4.660 nan 0.000 0.303 128 W C 0.000 176.135 176.519 -0.640 0.000 1.175 128 W CA 0.000 57.042 57.345 -0.505 0.000 1.226 128 W CB 0.000 29.027 29.460 -0.722 0.000 1.126 129 A N 0.375 122.961 122.820 -0.389 0.000 2.589 129 A HA 0.573 4.893 4.320 -0.001 0.000 0.296 129 A C -0.504 177.025 177.584 -0.091 0.000 1.062 129 A CA -0.627 51.253 52.037 -0.262 0.000 0.686 129 A CB 1.382 20.316 19.000 -0.110 0.000 1.282 129 A HN 1.019 nan 8.150 nan 0.000 0.404 130 L N 0.723 122.020 121.223 0.123 0.000 2.261 130 L HA -0.083 4.256 4.340 -0.001 0.000 0.216 130 L C 1.791 178.754 176.870 0.154 0.000 1.114 130 L CA 2.545 57.469 54.840 0.140 0.000 0.777 130 L CB -0.221 41.795 42.059 -0.071 0.000 0.910 130 L HN 0.912 nan 8.230 nan 0.000 0.440 131 E N -0.916 119.328 120.200 0.074 0.000 2.435 131 E HA -0.149 4.201 4.350 -0.001 0.000 0.195 131 E C 0.769 177.360 176.600 -0.015 0.000 1.029 131 E CA 0.545 56.967 56.400 0.036 0.000 0.865 131 E CB 0.119 29.816 29.700 -0.005 0.000 0.833 131 E HN 0.560 nan 8.360 nan 0.000 0.510 132 D N -0.402 119.944 120.400 -0.090 0.000 2.378 132 D HA -0.005 4.635 4.640 -0.001 0.000 0.227 132 D C -0.529 175.281 176.300 -0.816 0.000 1.012 132 D CA 0.707 54.415 54.000 -0.488 0.000 0.905 132 D CB -0.033 40.349 40.800 -0.698 0.000 0.895 132 D HN 0.080 nan 8.370 nan 0.000 0.532 133 F N -0.771 119.155 119.950 -0.039 0.000 2.626 133 F HA 0.567 5.094 4.527 -0.001 0.000 0.311 133 F C 0.487 176.272 175.800 -0.026 0.000 1.088 133 F CA -1.585 56.390 58.000 -0.042 0.000 0.949 133 F CB 0.811 39.770 39.000 -0.070 0.000 1.322 133 F HN -0.327 nan 8.300 nan 0.000 0.461 134 E N 1.904 122.208 120.200 0.174 0.000 2.134 134 E HA 0.665 5.014 4.350 -0.001 0.000 0.278 134 E C -0.535 176.118 176.600 0.089 0.000 0.959 134 E CA -0.848 55.608 56.400 0.093 0.000 0.783 134 E CB 0.887 30.612 29.700 0.042 0.000 1.095 134 E HN 0.715 nan 8.360 nan 0.000 0.399 135 I N 0.161 120.789 120.570 0.096 0.000 2.519 135 I HA 0.807 4.977 4.170 -0.001 0.000 0.287 135 I C 0.634 176.789 176.117 0.062 0.000 1.047 135 I CA -0.526 60.846 61.300 0.119 0.000 1.381 135 I CB 1.602 39.742 38.000 0.233 0.000 1.417 135 I HN 0.488 nan 8.210 nan 0.000 0.540 136 G N 4.768 113.605 108.800 0.061 0.000 3.016 136 G HA2 0.443 4.402 3.960 -0.001 0.000 0.270 136 G HA3 0.443 4.402 3.960 -0.001 0.000 0.270 136 G C -0.633 174.268 174.900 0.003 0.000 1.352 136 G CA -1.238 43.865 45.100 0.005 0.000 1.060 136 G HN 0.988 nan 8.290 nan 0.000 0.538 137 R N 0.199 120.688 120.500 -0.017 0.000 2.811 137 R HA 0.083 4.423 4.340 -0.001 0.000 0.265 137 R C -2.302 174.023 176.300 0.041 0.000 1.026 137 R CA -0.515 55.571 56.100 -0.023 0.000 1.142 137 R CB 0.175 30.471 30.300 -0.007 0.000 1.027 137 R HN 0.217 nan 8.270 nan 0.000 0.465 138 P HA 0.036 nan 4.420 nan 0.000 0.276 138 P C 0.589 177.977 177.300 0.147 0.000 1.264 138 P CA 0.039 63.233 63.100 0.156 0.000 0.769 138 P CB 0.644 32.399 31.700 0.093 0.000 0.840 139 L N 2.178 123.511 121.223 0.184 0.000 2.093 139 L HA 0.078 4.418 4.340 -0.001 0.000 0.208 139 L C 1.533 178.489 176.870 0.143 0.000 1.085 139 L CA 1.498 56.438 54.840 0.167 0.000 0.755 139 L CB -0.641 41.539 42.059 0.203 0.000 0.904 139 L HN 0.518 nan 8.230 nan 0.000 0.435 140 G N -1.435 107.459 108.800 0.157 0.000 2.731 140 G HA2 0.595 4.555 3.960 -0.001 0.000 0.309 140 G HA3 0.595 4.555 3.960 -0.001 0.000 0.309 140 G C -1.530 173.459 174.900 0.149 0.000 1.273 140 G CA 0.142 45.323 45.100 0.136 0.000 0.798 140 G HN -0.005 nan 8.290 nan 0.000 0.509 141 K N -1.656 118.821 120.400 0.129 0.000 2.346 141 K HA 0.981 5.301 4.320 -0.001 0.000 0.238 141 K C -0.003 176.679 176.600 0.137 0.000 1.039 141 K CA -0.501 55.861 56.287 0.125 0.000 0.861 141 K CB 1.845 34.393 32.500 0.081 0.000 1.278 141 K HN 2.355 nan 8.250 nan 0.000 0.460 142 G N -0.902 107.967 108.800 0.114 0.000 2.682 142 G HA2 0.536 4.495 3.960 -0.001 0.000 0.300 142 G HA3 0.536 4.495 3.960 -0.001 0.000 0.300 142 G C 0.527 175.453 174.900 0.044 0.000 1.396 142 G CA 0.778 45.939 45.100 0.102 0.000 1.104 142 G HN 1.011 nan 8.290 nan 0.000 0.587 143 K N 1.731 122.129 120.400 -0.004 0.000 2.009 143 K HA 0.057 4.377 4.320 -0.001 0.000 0.210 143 K C 1.874 178.525 176.600 0.084 0.000 1.049 143 K CA 2.074 58.365 56.287 0.007 0.000 0.929 143 K CB -0.845 31.659 32.500 0.006 0.000 0.714 143 K HN 0.404 nan 8.250 nan 0.000 0.440 144 F N 0.311 120.234 119.950 -0.044 0.000 1.983 144 F HA 0.263 4.789 4.527 -0.001 0.000 0.295 144 F C 1.910 177.703 175.800 -0.013 0.000 1.197 144 F CA 0.642 58.614 58.000 -0.046 0.000 1.165 144 F CB -1.151 37.862 39.000 0.021 0.000 0.970 144 F HN 0.424 nan 8.300 nan 0.000 0.488 145 G N -1.315 107.705 108.800 0.367 0.000 3.140 145 G HA2 0.438 4.398 3.960 -0.001 0.000 0.271 145 G HA3 0.438 4.398 3.960 -0.001 0.000 0.271 145 G C -0.768 174.273 174.900 0.236 0.000 1.370 145 G CA -0.725 44.620 45.100 0.408 0.000 1.014 145 G HN 0.232 nan 8.290 nan 0.000 0.541 146 N N -2.468 116.337 118.700 0.175 0.000 2.786 146 N HA 0.604 5.344 4.740 -0.001 0.000 0.315 146 N C -1.391 174.094 175.510 -0.042 0.000 1.359 146 N CA -0.499 52.617 53.050 0.111 0.000 0.846 146 N CB 2.068 40.674 38.487 0.198 0.000 1.117 146 N HN 0.477 nan 8.380 nan 0.000 0.541 147 V N 2.158 122.028 119.914 -0.074 0.000 5.386 147 V HA 0.145 4.265 4.120 -0.001 0.000 0.273 147 V C -1.809 174.338 176.094 0.089 0.000 1.015 147 V CA -0.469 61.778 62.300 -0.088 0.000 1.593 147 V CB -0.900 30.924 31.823 0.002 0.000 0.289 147 V HN 0.500 nan 8.190 nan 0.000 0.445 148 Y N 3.403 123.722 120.300 0.031 0.000 2.298 148 Y HA 0.647 5.196 4.550 -0.000 0.000 0.329 148 Y C 0.766 176.655 175.900 -0.018 0.000 1.293 148 Y CA -1.686 56.425 58.100 0.018 0.000 1.388 148 Y CB 0.485 38.954 38.460 0.015 0.000 1.309 148 Y HN 0.463 nan 8.280 nan 0.000 0.544 149 L N 1.595 122.894 121.223 0.128 0.000 2.506 149 L HA 0.325 4.665 4.340 -0.001 0.000 0.281 149 L C 0.364 177.211 176.870 -0.039 0.000 1.228 149 L CA 0.240 55.055 54.840 -0.041 0.000 0.850 149 L CB 0.272 42.265 42.059 -0.110 0.000 1.110 149 L HN 0.947 nan 8.230 nan 0.000 0.496 150 A N 4.767 127.511 122.820 -0.127 0.000 2.475 150 A HA 0.905 5.225 4.320 -0.001 0.000 0.281 150 A C -0.875 176.646 177.584 -0.105 0.000 1.263 150 A CA -0.665 51.321 52.037 -0.085 0.000 0.776 150 A CB 1.819 20.731 19.000 -0.147 0.000 1.347 150 A HN 0.709 nan 8.150 nan 0.000 0.443 151 R N 0.239 120.750 120.500 0.018 0.000 2.937 151 R HA 0.175 4.515 4.340 -0.001 0.000 0.273 151 R C -1.314 175.079 176.300 0.153 0.000 1.176 151 R CA -0.274 55.836 56.100 0.015 0.000 1.132 151 R CB 1.300 31.583 30.300 -0.029 0.000 1.270 151 R HN 0.949 nan 8.270 nan 0.000 0.425 152 E N 2.698 123.000 120.200 0.170 0.000 2.376 152 E HA 0.047 4.397 4.350 -0.001 0.000 0.266 152 E C 0.872 177.441 176.600 -0.051 0.000 1.009 152 E CA 0.690 57.077 56.400 -0.022 0.000 0.902 152 E CB 1.131 30.802 29.700 -0.048 0.000 0.972 152 E HN 0.702 nan 8.360 nan 0.000 0.439 153 K N 3.136 123.457 120.400 -0.132 0.000 2.209 153 K HA -0.212 4.107 4.320 -0.001 0.000 0.204 153 K C 2.027 178.595 176.600 -0.052 0.000 1.048 153 K CA 2.236 58.479 56.287 -0.074 0.000 0.940 153 K CB -1.321 31.125 32.500 -0.090 0.000 0.729 153 K HN 0.747 nan 8.250 nan 0.000 0.451 154 Q N 0.637 120.400 119.800 -0.062 0.000 1.864 154 Q HA -0.078 4.261 4.340 -0.001 0.000 0.219 154 Q C 2.597 178.596 176.000 -0.001 0.000 0.975 154 Q CA 2.528 58.311 55.803 -0.033 0.000 0.862 154 Q CB -1.357 27.363 28.738 -0.031 0.000 0.913 154 Q HN 1.142 nan 8.270 nan 0.000 0.431 155 S N -0.834 114.881 115.700 0.025 0.000 2.462 155 S HA 0.073 4.542 4.470 -0.001 0.000 0.243 155 S C 1.649 176.305 174.600 0.093 0.000 1.003 155 S CA 2.642 60.875 58.200 0.055 0.000 0.970 155 S CB -1.043 62.205 63.200 0.080 0.000 0.762 155 S HN 1.891 nan 8.310 nan 0.000 0.510 156 K N -0.645 119.799 120.400 0.074 0.000 3.193 156 K HA -0.222 4.097 4.320 -0.001 0.000 0.294 156 K C -0.099 176.575 176.600 0.123 0.000 1.185 156 K CA 1.479 57.805 56.287 0.065 0.000 0.866 156 K CB -2.952 29.576 32.500 0.047 0.000 1.227 156 K HN 0.728 nan 8.250 nan 0.000 0.467 157 F N 1.885 121.817 119.950 -0.031 0.000 2.410 157 F HA 0.563 5.089 4.527 -0.001 0.000 0.348 157 F C 0.929 176.700 175.800 -0.048 0.000 1.106 157 F CA -2.085 55.892 58.000 -0.039 0.000 1.163 157 F CB 0.716 39.682 39.000 -0.057 0.000 1.129 157 F HN 0.382 nan 8.300 nan 0.000 0.516 158 I N 5.853 125.978 120.570 -0.742 0.000 2.692 158 I HA 0.227 4.397 4.170 -0.001 0.000 0.284 158 I C -0.988 174.563 176.117 -0.944 0.000 1.159 158 I CA -0.108 60.766 61.300 -0.709 0.000 1.423 158 I CB 0.480 38.148 38.000 -0.553 0.000 1.380 158 I HN 0.463 nan 8.210 nan 0.000 0.580 159 L N 4.172 125.085 121.223 -0.516 0.000 2.542 159 L HA 0.875 5.214 4.340 -0.001 0.000 0.239 159 L C -0.424 176.358 176.870 -0.147 0.000 1.256 159 L CA -0.683 53.970 54.840 -0.312 0.000 1.282 159 L CB 0.935 42.844 42.059 -0.249 0.000 1.667 159 L HN 0.923 nan 8.230 nan 0.000 0.484 160 A N 0.876 123.660 122.820 -0.059 0.000 2.518 160 A HA 0.554 4.874 4.320 -0.001 0.000 0.295 160 A C -1.944 175.589 177.584 -0.086 0.000 1.052 160 A CA -0.250 51.792 52.037 0.008 0.000 0.824 160 A CB 1.155 20.260 19.000 0.176 0.000 1.325 160 A HN 0.391 nan 8.150 nan 0.000 0.394 161 L N 2.456 123.595 121.223 -0.140 0.000 2.313 161 L HA 0.483 4.823 4.340 -0.001 0.000 0.273 161 L C 0.388 177.136 176.870 -0.203 0.000 1.028 161 L CA -0.192 54.526 54.840 -0.204 0.000 0.871 161 L CB 0.778 42.674 42.059 -0.271 0.000 1.242 161 L HN 0.618 nan 8.230 nan 0.000 0.434 162 K N 4.617 124.894 120.400 -0.205 0.000 2.095 162 K HA 0.169 4.488 4.320 -0.001 0.000 0.258 162 K C -0.600 175.856 176.600 -0.240 0.000 1.120 162 K CA -0.221 55.928 56.287 -0.230 0.000 1.026 162 K CB 0.227 32.531 32.500 -0.327 0.000 1.256 162 K HN 0.513 nan 8.250 nan 0.000 0.360 163 V N 6.124 125.886 119.914 -0.254 0.000 2.455 163 V HA 0.285 4.404 4.120 -0.001 0.000 0.273 163 V C -0.973 174.981 176.094 -0.233 0.000 1.045 163 V CA -0.537 61.546 62.300 -0.363 0.000 0.976 163 V CB 0.392 31.978 31.823 -0.395 0.000 0.993 163 V HN 0.529 nan 8.190 nan 0.000 0.475 164 L N 7.778 128.854 121.223 -0.245 0.000 2.329 164 L HA 0.595 4.935 4.340 -0.001 0.000 0.279 164 L C -0.131 176.723 176.870 -0.028 0.000 1.014 164 L CA -0.178 54.652 54.840 -0.016 0.000 0.814 164 L CB 1.282 43.334 42.059 -0.013 0.000 1.257 164 L HN 0.505 nan 8.230 nan 0.000 0.424 165 F N 1.146 121.030 119.950 -0.110 0.000 2.435 165 F HA 0.215 4.742 4.527 -0.001 0.000 0.316 165 F C 1.493 177.213 175.800 -0.135 0.000 1.220 165 F CA -0.115 57.819 58.000 -0.111 0.000 1.241 165 F CB 0.503 39.472 39.000 -0.051 0.000 1.234 165 F HN 0.561 nan 8.300 nan 0.000 0.569 166 K N 1.046 121.516 120.400 0.117 0.000 2.079 166 K HA 0.140 4.460 4.320 -0.001 0.000 0.214 166 K C 2.054 178.667 176.600 0.021 0.000 1.024 166 K CA 0.999 57.296 56.287 0.017 0.000 0.948 166 K CB -0.629 31.869 32.500 -0.002 0.000 0.830 166 K HN 0.596 nan 8.250 nan 0.000 0.452 167 A N 1.277 124.133 122.820 0.059 0.000 2.067 167 A HA -0.341 3.978 4.320 -0.001 0.000 0.226 167 A C 2.052 179.616 177.584 -0.033 0.000 1.246 167 A CA 2.391 54.445 52.037 0.028 0.000 0.689 167 A CB -0.911 18.131 19.000 0.072 0.000 0.826 167 A HN 0.596 nan 8.150 nan 0.000 0.497 168 Q N -1.715 118.057 119.800 -0.048 0.000 2.096 168 Q HA 0.029 4.369 4.340 -0.001 0.000 0.197 168 Q C 2.500 178.269 176.000 -0.385 0.000 0.964 168 Q CA 1.583 57.263 55.803 -0.205 0.000 0.838 168 Q CB -1.191 27.427 28.738 -0.198 0.000 0.906 168 Q HN 0.913 nan 8.270 nan 0.000 0.444 169 L N 0.772 121.808 121.223 -0.312 0.000 2.362 169 L HA 0.018 4.358 4.340 -0.001 0.000 0.219 169 L C 2.291 179.038 176.870 -0.205 0.000 1.134 169 L CA 2.435 57.084 54.840 -0.317 0.000 0.807 169 L CB -1.861 40.074 42.059 -0.208 0.000 0.927 169 L HN 0.462 nan 8.230 nan 0.000 0.447 170 E N -0.429 119.682 120.200 -0.149 0.000 2.079 170 E HA -0.067 4.282 4.350 -0.001 0.000 0.191 170 E C 2.071 178.615 176.600 -0.092 0.000 0.961 170 E CA 0.483 56.824 56.400 -0.098 0.000 0.823 170 E CB -0.482 29.181 29.700 -0.062 0.000 0.789 170 E HN 0.726 nan 8.360 nan 0.000 0.459 171 K N 0.393 120.736 120.400 -0.094 0.000 2.732 171 K HA 0.226 4.545 4.320 -0.001 0.000 0.206 171 K C -0.309 176.245 176.600 -0.076 0.000 0.992 171 K CA 0.462 56.707 56.287 -0.070 0.000 1.035 171 K CB -0.406 32.062 32.500 -0.054 0.000 0.843 171 K HN 0.415 nan 8.250 nan 0.000 0.488 172 A N -0.175 122.587 122.820 -0.097 0.000 2.411 172 A HA 0.292 4.612 4.320 -0.001 0.000 0.303 172 A C 0.024 177.562 177.584 -0.077 0.000 1.038 172 A CA -0.601 51.392 52.037 -0.073 0.000 1.011 172 A CB 0.338 19.297 19.000 -0.070 0.000 1.505 172 A HN 0.172 nan 8.150 nan 0.000 0.380 173 G N 0.883 109.653 108.800 -0.050 0.000 2.515 173 G HA2 0.413 4.373 3.960 -0.001 0.000 0.293 173 G HA3 0.413 4.373 3.960 -0.001 0.000 0.293 173 G C 0.634 175.505 174.900 -0.048 0.000 0.686 173 G CA 1.177 46.249 45.100 -0.046 0.000 1.463 173 G HN 2.179 nan 8.290 nan 0.000 0.310 174 V N -0.767 119.102 119.914 -0.075 0.000 3.392 174 V HA 0.576 4.696 4.120 -0.001 0.000 0.294 174 V C 1.837 177.882 176.094 -0.080 0.000 1.561 174 V CA 1.349 63.606 62.300 -0.070 0.000 1.056 174 V CB -0.645 31.114 31.823 -0.107 0.000 0.882 174 V HN 0.646 nan 8.190 nan 0.000 0.440 175 E N -0.207 119.941 120.200 -0.087 0.000 2.153 175 E HA -0.249 4.101 4.350 -0.001 0.000 0.194 175 E C 1.904 178.460 176.600 -0.073 0.000 0.988 175 E CA 2.688 59.035 56.400 -0.089 0.000 0.811 175 E CB -1.318 28.333 29.700 -0.082 0.000 0.746 175 E HN 1.420 nan 8.360 nan 0.000 0.466 176 H N 0.001 119.036 119.070 -0.057 0.000 2.363 176 H HA 0.091 4.646 4.556 -0.001 0.000 0.301 176 H C 2.185 177.487 175.328 -0.042 0.000 1.074 176 H CA 1.380 57.400 56.048 -0.047 0.000 1.354 176 H CB -0.425 29.314 29.762 -0.037 0.000 1.397 176 H HN 0.552 nan 8.280 nan 0.000 0.516 177 Q N -0.464 119.315 119.800 -0.035 0.000 2.437 177 Q HA 0.125 4.465 4.340 -0.001 0.000 0.210 177 Q C 0.521 176.507 176.000 -0.025 0.000 0.972 177 Q CA 0.113 55.905 55.803 -0.018 0.000 0.903 177 Q CB 0.088 28.830 28.738 0.007 0.000 0.967 177 Q HN 0.602 nan 8.270 nan 0.000 0.486 178 L N -0.881 120.312 121.223 -0.049 0.000 2.657 178 L HA 0.177 4.517 4.340 -0.001 0.000 0.240 178 L C 1.160 177.978 176.870 -0.087 0.000 1.151 178 L CA -0.327 54.473 54.840 -0.067 0.000 0.831 178 L CB 0.485 42.485 42.059 -0.098 0.000 1.539 178 L HN 0.069 nan 8.230 nan 0.000 0.511 179 R N -1.682 118.739 120.500 -0.132 0.000 1.706 179 R HA -0.351 3.989 4.340 -0.001 0.000 0.091 179 R C 2.011 178.261 176.300 -0.083 0.000 0.932 179 R CA 1.806 57.823 56.100 -0.137 0.000 1.944 179 R CB -1.633 28.602 30.300 -0.108 0.000 0.506 179 R HN 0.739 nan 8.270 nan 0.000 0.707 180 R N 1.689 122.152 120.500 -0.062 0.000 2.109 180 R HA -0.178 4.162 4.340 -0.001 0.000 0.227 180 R C 2.091 178.365 176.300 -0.043 0.000 1.132 180 R CA 2.386 58.456 56.100 -0.050 0.000 0.907 180 R CB -1.661 28.610 30.300 -0.047 0.000 0.825 180 R HN 0.721 nan 8.270 nan 0.000 0.432 181 E N 0.555 120.732 120.200 -0.039 0.000 2.085 181 E HA -0.144 4.205 4.350 -0.001 0.000 0.194 181 E C 2.222 178.831 176.600 0.015 0.000 0.994 181 E CA 1.376 57.753 56.400 -0.038 0.000 0.801 181 E CB -0.566 29.101 29.700 -0.056 0.000 0.743 181 E HN 0.306 nan 8.360 nan 0.000 0.453 182 V N 1.781 121.704 119.914 0.016 0.000 2.233 182 V HA -0.325 3.795 4.120 -0.001 0.000 0.252 182 V C 2.477 178.595 176.094 0.040 0.000 1.063 182 V CA 2.383 64.694 62.300 0.018 0.000 1.032 182 V CB -0.601 31.147 31.823 -0.125 0.000 0.645 182 V HN 0.251 nan 8.190 nan 0.000 0.446 183 E N -0.087 120.115 120.200 0.003 0.000 2.204 183 E HA -0.143 4.207 4.350 -0.001 0.000 0.194 183 E C 1.818 178.443 176.600 0.041 0.000 0.989 183 E CA 1.292 57.705 56.400 0.021 0.000 0.824 183 E CB -0.324 29.367 29.700 -0.016 0.000 0.756 183 E HN 0.672 nan 8.360 nan 0.000 0.477 184 I N 0.098 120.687 120.570 0.032 0.000 2.277 184 I HA -0.189 3.981 4.170 -0.001 0.000 0.243 184 I C 2.262 178.448 176.117 0.114 0.000 1.094 184 I CA 0.754 62.078 61.300 0.040 0.000 1.393 184 I CB -0.256 37.726 38.000 -0.029 0.000 1.078 184 I HN 0.089 nan 8.210 nan 0.000 0.417 185 Q N 0.194 120.072 119.800 0.129 0.000 2.172 185 Q HA -0.080 4.260 4.340 -0.001 0.000 0.200 185 Q C 1.763 177.891 176.000 0.213 0.000 0.964 185 Q CA 0.873 56.792 55.803 0.194 0.000 0.855 185 Q CB -0.383 28.521 28.738 0.277 0.000 0.918 185 Q HN 0.311 nan 8.270 nan 0.000 0.444 186 S N 0.187 116.010 115.700 0.206 0.000 3.797 186 S HA -0.060 4.410 4.470 -0.001 0.000 0.187 186 S C 0.110 174.904 174.600 0.323 0.000 1.165 186 S CA 0.315 58.652 58.200 0.228 0.000 1.013 186 S CB -0.455 62.869 63.200 0.206 0.000 1.456 186 S HN 0.432 nan 8.310 nan 0.000 0.442 187 H N -0.132 119.015 119.070 0.128 0.000 1.797 187 H HA 0.101 4.656 4.556 -0.001 0.000 0.115 187 H C -0.455 174.980 175.328 0.178 0.000 0.921 187 H CA -0.235 55.892 56.048 0.131 0.000 0.414 187 H CB -0.823 29.001 29.762 0.104 0.000 0.315 187 H HN 0.356 nan 8.280 nan 0.000 0.209 188 L N 3.309 124.701 121.223 0.281 0.000 2.827 188 L HA 0.041 4.380 4.340 -0.001 0.000 0.293 188 L C 0.430 177.430 176.870 0.216 0.000 1.156 188 L CA 1.138 56.179 54.840 0.334 0.000 1.145 188 L CB -0.827 41.407 42.059 0.291 0.000 1.474 188 L HN 0.193 nan 8.230 nan 0.000 0.442 189 R N 2.351 122.988 120.500 0.227 0.000 2.369 189 R HA 0.334 4.674 4.340 -0.001 0.000 0.310 189 R C -1.057 175.108 176.300 -0.225 0.000 1.141 189 R CA -0.404 55.712 56.100 0.026 0.000 1.116 189 R CB 0.053 30.379 30.300 0.044 0.000 1.135 189 R HN 0.612 nan 8.270 nan 0.000 0.529 190 H N 3.264 122.103 119.070 -0.385 0.000 2.974 190 H HA 0.277 4.832 4.556 -0.001 0.000 0.366 190 H C -2.034 173.161 175.328 -0.222 0.000 1.155 190 H CA -1.675 54.074 56.048 -0.498 0.000 1.186 190 H CB 2.128 31.384 29.762 -0.843 0.000 1.799 190 H HN 0.200 nan 8.280 nan 0.000 0.541 191 P HA -0.188 nan 4.420 nan 0.000 0.213 191 P C -0.184 176.962 177.300 -0.257 0.000 1.176 191 P CA 1.564 64.392 63.100 -0.454 0.000 0.919 191 P CB 0.228 31.646 31.700 -0.471 0.000 0.791 192 N N -0.112 118.450 118.700 -0.230 0.000 2.509 192 N HA 0.219 4.958 4.740 -0.001 0.000 0.239 192 N C -0.083 175.536 175.510 0.182 0.000 1.215 192 N CA 0.245 53.342 53.050 0.078 0.000 0.882 192 N CB -0.603 37.986 38.487 0.170 0.000 1.189 192 N HN 0.271 nan 8.380 nan 0.000 0.490 193 I N 0.866 121.506 120.570 0.117 0.000 2.531 193 I HA 0.101 4.270 4.170 -0.001 0.000 0.283 193 I C -0.826 175.342 176.117 0.084 0.000 1.083 193 I CA -1.082 60.292 61.300 0.124 0.000 1.071 193 I CB 1.740 39.830 38.000 0.150 0.000 1.210 193 I HN -0.016 nan 8.210 nan 0.000 0.450 194 L N 6.987 128.276 121.223 0.110 0.000 2.700 194 L HA 0.056 4.395 4.340 -0.001 0.000 0.272 194 L C 0.937 177.869 176.870 0.104 0.000 1.176 194 L CA 0.852 55.756 54.840 0.106 0.000 0.961 194 L CB -0.083 42.078 42.059 0.168 0.000 1.249 194 L HN 0.578 nan 8.230 nan 0.000 0.487 195 R N 3.819 124.310 120.500 -0.015 0.000 2.827 195 R HA 0.295 4.635 4.340 -0.001 0.000 0.269 195 R C -0.690 175.527 176.300 -0.137 0.000 1.048 195 R CA -0.461 55.569 56.100 -0.116 0.000 1.173 195 R CB 0.462 30.565 30.300 -0.328 0.000 1.070 195 R HN 0.598 nan 8.270 nan 0.000 0.498 196 L N 4.271 125.428 121.223 -0.109 0.000 2.488 196 L HA 0.212 4.552 4.340 -0.001 0.000 0.250 196 L C -0.637 176.243 176.870 0.017 0.000 1.280 196 L CA -0.361 54.475 54.840 -0.007 0.000 0.929 196 L CB 0.403 42.551 42.059 0.149 0.000 1.200 196 L HN 0.751 nan 8.230 nan 0.000 0.495 197 Y N 2.766 123.146 120.300 0.133 0.000 1.911 197 Y HA 0.021 4.571 4.550 -0.001 0.000 0.244 197 Y C 1.666 177.685 175.900 0.198 0.000 1.139 197 Y CA 1.803 59.995 58.100 0.154 0.000 1.070 197 Y CB -0.693 37.835 38.460 0.113 0.000 0.919 197 Y HN 0.547 nan 8.280 nan 0.000 0.497 198 G N -2.931 106.080 108.800 0.352 0.000 2.788 198 G HA2 0.499 4.459 3.960 -0.001 0.000 0.293 198 G HA3 0.499 4.459 3.960 -0.001 0.000 0.293 198 G C -2.201 172.926 174.900 0.379 0.000 1.392 198 G CA -0.315 45.010 45.100 0.375 0.000 0.810 198 G HN 0.266 nan 8.290 nan 0.000 0.508 199 Y N -0.460 120.057 120.300 0.362 0.000 2.571 199 Y HA 0.782 5.331 4.550 -0.001 0.000 0.341 199 Y C -1.529 174.721 175.900 0.584 0.000 1.076 199 Y CA -1.685 56.627 58.100 0.353 0.000 1.029 199 Y CB 1.638 40.224 38.460 0.210 0.000 1.308 199 Y HN 0.961 nan 8.280 nan 0.000 0.461 200 F N -0.449 119.291 119.950 -0.349 0.000 3.168 200 F HA 0.890 5.417 4.527 -0.001 0.000 0.330 200 F C -1.556 174.254 175.800 0.017 0.000 1.220 200 F CA -1.248 56.473 58.000 -0.465 0.000 0.960 200 F CB 1.077 40.009 39.000 -0.114 0.000 1.501 200 F HN 0.799 nan 8.300 nan 0.000 0.521 201 H N -1.966 117.235 119.070 0.218 0.000 3.057 201 H HA 0.503 5.058 4.556 -0.001 0.000 0.295 201 H C -2.357 173.101 175.328 0.217 0.000 1.131 201 H CA -1.289 54.859 56.048 0.167 0.000 1.560 201 H CB 0.279 30.137 29.762 0.160 0.000 2.108 201 H HN 0.734 nan 8.280 nan 0.000 0.487 202 D N 2.169 122.762 120.400 0.322 0.000 2.569 202 D HA 0.624 5.264 4.640 -0.001 0.000 0.266 202 D C 1.516 177.926 176.300 0.183 0.000 1.164 202 D CA -0.467 53.678 54.000 0.242 0.000 1.071 202 D CB 0.772 41.718 40.800 0.243 0.000 1.183 202 D HN 0.735 nan 8.370 nan 0.000 0.613 203 A N -0.054 122.845 122.820 0.131 0.000 1.877 203 A HA -0.312 4.008 4.320 -0.001 0.000 0.218 203 A C 2.192 179.802 177.584 0.043 0.000 1.301 203 A CA 3.587 55.676 52.037 0.086 0.000 0.699 203 A CB -1.875 17.164 19.000 0.064 0.000 0.844 203 A HN 0.731 nan 8.150 nan 0.000 0.464 204 T N -0.241 114.321 114.554 0.014 0.000 2.652 204 T HA -0.116 4.233 4.350 -0.001 0.000 0.267 204 T C 1.148 175.781 174.700 -0.113 0.000 1.039 204 T CA 1.688 63.766 62.100 -0.038 0.000 1.153 204 T CB -0.281 68.554 68.868 -0.055 0.000 0.863 204 T HN 0.751 nan 8.240 nan 0.000 0.428 205 R N -0.021 120.372 120.500 -0.178 0.000 2.981 205 R HA 0.793 5.133 4.340 -0.001 0.000 0.228 205 R C -0.707 175.369 176.300 -0.373 0.000 1.421 205 R CA -0.908 54.973 56.100 -0.365 0.000 1.073 205 R CB 1.248 31.172 30.300 -0.627 0.000 1.568 205 R HN 0.201 nan 8.270 nan 0.000 0.514 206 V N -0.935 118.593 119.914 -0.645 0.000 3.114 206 V HA 0.653 4.773 4.120 -0.001 0.000 0.308 206 V C -1.956 173.521 176.094 -1.028 0.000 1.168 206 V CA -0.791 61.201 62.300 -0.513 0.000 1.015 206 V CB 2.144 33.878 31.823 -0.149 0.000 1.050 206 V HN 0.735 nan 8.190 nan 0.000 0.433 207 Y N 2.973 123.041 120.300 -0.387 0.000 2.512 207 Y HA 0.774 5.324 4.550 -0.001 0.000 0.348 207 Y C -0.403 175.288 175.900 -0.348 0.000 0.990 207 Y CA -0.955 56.803 58.100 -0.569 0.000 1.033 207 Y CB 2.233 39.962 38.460 -1.218 0.000 1.259 207 Y HN 0.623 nan 8.280 nan 0.000 0.461 208 L N 4.182 125.314 121.223 -0.152 0.000 2.325 208 L HA 0.564 4.903 4.340 -0.001 0.000 0.281 208 L C -0.932 175.877 176.870 -0.102 0.000 1.004 208 L CA -0.571 54.216 54.840 -0.089 0.000 0.823 208 L CB 1.516 43.456 42.059 -0.199 0.000 1.236 208 L HN 0.543 nan 8.230 nan 0.000 0.415 209 I N 5.126 125.691 120.570 -0.009 0.000 2.297 209 I HA 0.371 4.541 4.170 -0.001 0.000 0.291 209 I C -0.751 175.450 176.117 0.140 0.000 1.033 209 I CA -0.343 60.941 61.300 -0.027 0.000 1.253 209 I CB 0.827 38.785 38.000 -0.071 0.000 1.396 209 I HN 0.345 nan 8.210 nan 0.000 0.476 210 L N 4.877 126.182 121.223 0.138 0.000 2.359 210 L HA 0.437 4.777 4.340 -0.001 0.000 0.256 210 L C 0.099 177.200 176.870 0.385 0.000 1.026 210 L CA -0.834 54.133 54.840 0.211 0.000 0.828 210 L CB 1.058 43.084 42.059 -0.055 0.000 1.406 210 L HN 0.458 nan 8.230 nan 0.000 0.413 211 E N 0.569 120.958 120.200 0.315 0.000 2.502 211 E HA -0.103 4.247 4.350 -0.001 0.000 0.261 211 E C -1.472 175.271 176.600 0.239 0.000 0.974 211 E CA 0.029 56.652 56.400 0.373 0.000 0.936 211 E CB 0.424 30.192 29.700 0.115 0.000 0.926 211 E HN 0.511 nan 8.360 nan 0.000 0.459 212 Y N 3.515 123.885 120.300 0.116 0.000 2.350 212 Y HA 0.412 4.961 4.550 -0.001 0.000 0.340 212 Y C -0.520 175.405 175.900 0.042 0.000 1.006 212 Y CA -0.729 57.389 58.100 0.030 0.000 1.166 212 Y CB 1.044 39.469 38.460 -0.057 0.000 1.168 212 Y HN 0.521 nan 8.280 nan 0.000 0.502 213 A N 10.058 132.463 122.820 -0.690 0.000 2.690 213 A HA 0.358 4.677 4.320 -0.001 0.000 0.342 213 A C -1.683 175.503 177.584 -0.663 0.000 1.410 213 A CA -1.471 50.275 52.037 -0.485 0.000 0.958 213 A CB -0.130 18.738 19.000 -0.220 0.000 1.153 213 A HN 0.725 nan 8.150 nan 0.000 0.497 214 P HA -0.220 nan 4.420 nan 0.000 0.216 214 P C 1.077 178.326 177.300 -0.085 0.000 1.154 214 P CA 1.188 64.147 63.100 -0.235 0.000 0.865 214 P CB 0.158 31.873 31.700 0.025 0.000 0.789 215 L N -1.489 119.686 121.223 -0.079 0.000 2.650 215 L HA 0.152 4.492 4.340 -0.001 0.000 0.235 215 L C 1.551 178.404 176.870 -0.029 0.000 1.149 215 L CA 0.400 55.220 54.840 -0.033 0.000 0.887 215 L CB -1.181 40.865 42.059 -0.023 0.000 1.021 215 L HN 0.176 nan 8.230 nan 0.000 0.441 216 G N -0.013 108.755 108.800 -0.053 0.000 2.593 216 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.237 216 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.237 216 G C -0.054 174.841 174.900 -0.009 0.000 1.312 216 G CA -0.151 44.936 45.100 -0.022 0.000 0.896 216 G HN 0.128 nan 8.290 nan 0.000 0.574 217 T N -0.578 113.993 114.554 0.028 0.000 2.837 217 T HA 0.465 4.814 4.350 -0.001 0.000 0.285 217 T C 1.733 176.491 174.700 0.097 0.000 0.984 217 T CA 0.468 62.604 62.100 0.061 0.000 1.049 217 T CB 1.347 70.278 68.868 0.106 0.000 0.947 217 T HN 1.159 nan 8.240 nan 0.000 0.472 218 V N 5.411 125.386 119.914 0.101 0.000 2.568 218 V HA -0.135 3.984 4.120 -0.001 0.000 0.253 218 V C 1.907 178.191 176.094 0.316 0.000 1.072 218 V CA 1.939 64.355 62.300 0.192 0.000 1.084 218 V CB -1.114 30.804 31.823 0.158 0.000 0.676 218 V HN 0.956 nan 8.190 nan 0.000 0.469 219 Y N 1.722 122.077 120.300 0.092 0.000 2.030 219 Y HA -0.263 4.287 4.550 -0.000 0.000 0.274 219 Y C 2.694 178.632 175.900 0.064 0.000 1.153 219 Y CA 1.794 59.925 58.100 0.052 0.000 1.115 219 Y CB -0.562 37.883 38.460 -0.024 0.000 0.969 219 Y HN 0.075 nan 8.280 nan 0.000 0.488 220 R N 0.612 121.048 120.500 -0.105 0.000 2.097 220 R HA -0.183 4.157 4.340 -0.001 0.000 0.236 220 R C 2.164 178.434 176.300 -0.049 0.000 1.135 220 R CA 1.650 57.613 56.100 -0.228 0.000 0.934 220 R CB -1.144 29.095 30.300 -0.102 0.000 0.846 220 R HN 0.469 nan 8.270 nan 0.000 0.431 221 E N 0.838 121.087 120.200 0.081 0.000 2.147 221 E HA -0.200 4.150 4.350 -0.001 0.000 0.199 221 E C 1.923 178.704 176.600 0.302 0.000 1.005 221 E CA 0.981 57.487 56.400 0.178 0.000 0.810 221 E CB -0.197 29.628 29.700 0.208 0.000 0.736 221 E HN 0.082 nan 8.360 nan 0.000 0.460 222 L N 1.343 122.742 121.223 0.294 0.000 2.217 222 L HA -0.145 4.194 4.340 -0.001 0.000 0.211 222 L C 2.226 179.089 176.870 -0.012 0.000 1.107 222 L CA 1.647 56.539 54.840 0.087 0.000 0.783 222 L CB -0.428 41.633 42.059 0.002 0.000 0.919 222 L HN 0.141 nan 8.230 nan 0.000 0.442 223 Q N -1.992 117.773 119.800 -0.059 0.000 2.425 223 Q HA -0.049 4.290 4.340 -0.001 0.000 0.204 223 Q C 1.659 177.624 176.000 -0.059 0.000 0.933 223 Q CA 0.515 56.257 55.803 -0.102 0.000 0.939 223 Q CB -0.040 28.548 28.738 -0.251 0.000 1.044 223 Q HN 0.424 nan 8.270 nan 0.000 0.513 224 K N 0.294 120.685 120.400 -0.016 0.000 2.121 224 K HA 0.084 4.404 4.320 -0.001 0.000 0.203 224 K C 1.095 177.712 176.600 0.028 0.000 1.041 224 K CA 0.475 56.763 56.287 0.002 0.000 0.969 224 K CB 0.315 32.822 32.500 0.013 0.000 0.799 224 K HN 0.092 nan 8.250 nan 0.000 0.456 225 L N 1.157 122.426 121.223 0.076 0.000 2.627 225 L HA 0.098 4.438 4.340 -0.001 0.000 0.232 225 L C 1.092 177.996 176.870 0.057 0.000 1.150 225 L CA 0.515 55.406 54.840 0.086 0.000 0.917 225 L CB -0.086 42.071 42.059 0.164 0.000 1.104 225 L HN 0.227 nan 8.230 nan 0.000 0.445 226 S N 0.288 116.000 115.700 0.019 0.000 3.844 226 S HA -0.325 4.145 4.470 -0.001 0.000 0.256 226 S C 0.535 175.114 174.600 -0.035 0.000 1.740 226 S CA 2.133 60.329 58.200 -0.007 0.000 3.913 226 S CB -0.827 62.370 63.200 -0.006 0.000 0.658 226 S HN 0.619 nan 8.310 nan 0.000 0.463 227 K N 0.326 120.719 120.400 -0.012 0.000 2.498 227 K HA 0.704 5.024 4.320 -0.001 0.000 0.254 227 K C -0.626 176.034 176.600 0.100 0.000 0.933 227 K CA -1.009 55.254 56.287 -0.040 0.000 0.806 227 K CB 0.863 33.383 32.500 0.034 0.000 1.301 227 K HN 0.143 nan 8.250 nan 0.000 0.432 228 F N 2.137 122.149 119.950 0.104 0.000 2.440 228 F HA 0.086 4.613 4.527 -0.001 0.000 0.323 228 F C 1.414 177.240 175.800 0.044 0.000 1.192 228 F CA -0.881 57.141 58.000 0.037 0.000 1.252 228 F CB 0.193 39.184 39.000 -0.015 0.000 1.214 228 F HN 0.783 nan 8.300 nan 0.000 0.578 229 D N 0.515 121.032 120.400 0.196 0.000 2.233 229 D HA 0.028 4.667 4.640 -0.001 0.000 0.281 229 D C 0.317 176.691 176.300 0.124 0.000 1.175 229 D CA 0.011 54.075 54.000 0.108 0.000 1.034 229 D CB 0.291 41.098 40.800 0.011 0.000 1.133 229 D HN 0.622 nan 8.370 nan 0.000 0.519 230 E N -0.958 119.268 120.200 0.042 0.000 2.340 230 E HA -0.031 4.318 4.350 -0.001 0.000 0.198 230 E C 2.222 178.676 176.600 -0.243 0.000 0.961 230 E CA 0.126 56.508 56.400 -0.031 0.000 0.905 230 E CB 0.348 30.052 29.700 0.006 0.000 0.884 230 E HN 0.391 nan 8.360 nan 0.000 0.491 231 Q N 1.015 120.687 119.800 -0.212 0.000 1.965 231 Q HA -0.129 4.210 4.340 -0.001 0.000 0.200 231 Q C 2.251 178.060 176.000 -0.319 0.000 0.981 231 Q CA 1.315 56.960 55.803 -0.264 0.000 0.834 231 Q CB -0.212 28.398 28.738 -0.213 0.000 0.900 231 Q HN 0.046 nan 8.270 nan 0.000 0.426 232 R N 0.148 120.430 120.500 -0.363 0.000 2.103 232 R HA -0.186 4.154 4.340 -0.001 0.000 0.242 232 R C 2.360 178.253 176.300 -0.678 0.000 1.142 232 R CA 1.930 57.642 56.100 -0.647 0.000 0.960 232 R CB -0.419 29.475 30.300 -0.677 0.000 0.858 232 R HN 0.258 nan 8.270 nan 0.000 0.439 233 T N -1.131 113.271 114.554 -0.253 0.000 2.896 233 T HA 0.074 4.424 4.350 -0.001 0.000 0.263 233 T C 1.653 176.415 174.700 0.105 0.000 1.050 233 T CA 1.062 63.167 62.100 0.009 0.000 1.140 233 T CB -0.096 68.968 68.868 0.327 0.000 0.877 233 T HN 0.440 nan 8.240 nan 0.000 0.457 234 A N 0.341 123.118 122.820 -0.071 0.000 1.872 234 A HA 0.041 4.361 4.320 -0.001 0.000 0.214 234 A C 2.607 180.157 177.584 -0.058 0.000 1.187 234 A CA 2.255 54.213 52.037 -0.130 0.000 0.614 234 A CB -1.568 17.033 19.000 -0.665 0.000 0.826 234 A HN 0.532 nan 8.150 nan 0.000 0.442 235 T N -1.800 112.660 114.554 -0.156 0.000 2.652 235 T HA -0.203 4.146 4.350 -0.001 0.000 0.267 235 T C 1.792 176.512 174.700 0.034 0.000 1.039 235 T CA 1.959 63.995 62.100 -0.107 0.000 1.153 235 T CB -0.490 68.253 68.868 -0.209 0.000 0.863 235 T HN 0.412 nan 8.240 nan 0.000 0.428 236 Y N 1.592 121.833 120.300 -0.099 0.000 2.040 236 Y HA -0.112 4.438 4.550 -0.001 0.000 0.275 236 Y C 2.594 178.524 175.900 0.049 0.000 1.171 236 Y CA 0.488 58.538 58.100 -0.083 0.000 1.123 236 Y CB -1.071 37.237 38.460 -0.254 0.000 0.963 236 Y HN 0.223 nan 8.280 nan 0.000 0.493 237 I N -0.395 120.361 120.570 0.309 0.000 2.185 237 I HA -0.362 3.808 4.170 -0.001 0.000 0.246 237 I C 2.600 178.834 176.117 0.195 0.000 1.088 237 I CA 2.411 63.890 61.300 0.297 0.000 1.347 237 I CB -1.798 36.400 38.000 0.329 0.000 1.041 237 I HN 0.318 nan 8.210 nan 0.000 0.415 238 T N -0.512 114.131 114.554 0.150 0.000 2.904 238 T HA -0.114 4.236 4.350 -0.001 0.000 0.267 238 T C 1.683 176.451 174.700 0.113 0.000 1.059 238 T CA 1.132 63.300 62.100 0.113 0.000 1.137 238 T CB 0.048 68.963 68.868 0.078 0.000 0.879 238 T HN 0.412 nan 8.240 nan 0.000 0.467 239 E N 0.369 120.646 120.200 0.129 0.000 2.007 239 E HA -0.087 4.262 4.350 -0.001 0.000 0.194 239 E C 2.161 178.844 176.600 0.138 0.000 0.999 239 E CA 1.253 57.733 56.400 0.133 0.000 0.811 239 E CB -0.365 29.420 29.700 0.142 0.000 0.762 239 E HN 0.289 nan 8.360 nan 0.000 0.450 240 L N 1.319 122.623 121.223 0.134 0.000 1.991 240 L HA -0.294 4.046 4.340 -0.001 0.000 0.221 240 L C 2.320 179.246 176.870 0.093 0.000 1.079 240 L CA 2.296 57.207 54.840 0.118 0.000 0.778 240 L CB -1.079 41.070 42.059 0.151 0.000 0.893 240 L HN 0.136 nan 8.230 nan 0.000 0.437 241 A N -0.503 122.374 122.820 0.095 0.000 1.881 241 A HA -0.357 3.962 4.320 -0.001 0.000 0.219 241 A C 2.061 179.659 177.584 0.024 0.000 1.215 241 A CA 2.652 54.722 52.037 0.056 0.000 0.648 241 A CB -1.239 17.803 19.000 0.070 0.000 0.832 241 A HN 0.749 nan 8.150 nan 0.000 0.455 242 N N 0.075 118.803 118.700 0.047 0.000 2.149 242 N HA -0.113 4.627 4.740 -0.001 0.000 0.188 242 N C 1.979 177.416 175.510 -0.121 0.000 1.019 242 N CA 1.000 54.063 53.050 0.022 0.000 0.857 242 N CB -0.306 38.243 38.487 0.102 0.000 0.997 242 N HN 0.555 nan 8.380 nan 0.000 0.426 243 A N 1.403 124.155 122.820 -0.112 0.000 1.940 243 A HA -0.126 4.193 4.320 -0.001 0.000 0.219 243 A C 2.032 179.567 177.584 -0.083 0.000 1.176 243 A CA 1.201 53.061 52.037 -0.295 0.000 0.631 243 A CB -0.398 18.622 19.000 0.032 0.000 0.814 243 A HN 0.092 nan 8.150 nan 0.000 0.446 244 L N -0.370 120.850 121.223 -0.004 0.000 2.156 244 L HA -0.049 4.290 4.340 -0.001 0.000 0.208 244 L C 2.758 179.612 176.870 -0.026 0.000 1.095 244 L CA 1.910 56.764 54.840 0.023 0.000 0.770 244 L CB -1.446 40.591 42.059 -0.037 0.000 0.914 244 L HN 0.504 nan 8.230 nan 0.000 0.439 245 S N -0.493 115.180 115.700 -0.045 0.000 2.363 245 S HA -0.324 4.145 4.470 -0.001 0.000 0.218 245 S C 2.226 176.867 174.600 0.068 0.000 1.035 245 S CA 1.606 59.799 58.200 -0.011 0.000 1.043 245 S CB -0.706 62.503 63.200 0.015 0.000 0.986 245 S HN 0.500 nan 8.310 nan 0.000 0.423 246 Y N 0.945 121.191 120.300 -0.090 0.000 2.283 246 Y HA -0.239 4.311 4.550 -0.000 0.000 0.285 246 Y C 2.461 178.358 175.900 -0.005 0.000 1.176 246 Y CA 1.691 59.752 58.100 -0.066 0.000 1.229 246 Y CB -0.861 37.484 38.460 -0.192 0.000 0.975 246 Y HN 0.429 nan 8.280 nan 0.000 0.537 247 C N -0.186 119.197 119.300 0.138 0.000 2.508 247 C HA -0.112 4.348 4.460 -0.001 0.000 0.280 247 C C 2.511 177.556 174.990 0.092 0.000 1.262 247 C CA 1.349 60.438 59.018 0.118 0.000 1.706 247 C CB -1.273 26.611 27.740 0.240 0.000 2.078 247 C HN 0.661 nan 8.230 nan 0.000 0.480 248 H N 1.545 120.605 119.070 -0.017 0.000 2.319 248 H HA -0.130 4.425 4.556 -0.001 0.000 0.297 248 H C 2.542 177.838 175.328 -0.053 0.000 1.097 248 H CA 2.277 58.312 56.048 -0.022 0.000 1.285 248 H CB -0.714 29.053 29.762 0.008 0.000 1.368 248 H HN 0.612 nan 8.280 nan 0.000 0.495 249 S N 0.620 116.359 115.700 0.066 0.000 2.369 249 S HA -0.239 4.230 4.470 -0.001 0.000 0.225 249 S C 1.931 176.483 174.600 -0.079 0.000 1.043 249 S CA 1.730 59.919 58.200 -0.017 0.000 1.074 249 S CB -0.292 62.878 63.200 -0.050 0.000 0.962 249 S HN 0.401 nan 8.310 nan 0.000 0.433 250 K N 2.076 122.377 120.400 -0.165 0.000 2.630 250 K HA 0.067 4.387 4.320 -0.001 0.000 0.204 250 K C -0.340 176.192 176.600 -0.115 0.000 1.024 250 K CA 0.033 56.218 56.287 -0.170 0.000 1.157 250 K CB -0.911 31.406 32.500 -0.306 0.000 0.899 250 K HN 0.503 nan 8.250 nan 0.000 0.501 251 R N -0.249 120.194 120.500 -0.095 0.000 2.974 251 R HA -0.139 4.200 4.340 -0.001 0.000 0.258 251 R C -1.270 174.957 176.300 -0.122 0.000 0.892 251 R CA 0.537 56.572 56.100 -0.109 0.000 0.664 251 R CB -1.537 28.706 30.300 -0.094 0.000 1.478 251 R HN 0.065 nan 8.270 nan 0.000 0.498 252 V N 3.930 123.765 119.914 -0.131 0.000 2.653 252 V HA 0.286 4.405 4.120 -0.001 0.000 0.298 252 V C -0.430 175.576 176.094 -0.147 0.000 1.097 252 V CA -0.722 61.487 62.300 -0.151 0.000 0.908 252 V CB 1.956 33.685 31.823 -0.156 0.000 1.024 252 V HN 0.235 nan 8.190 nan 0.000 0.435 253 I N 5.730 126.201 120.570 -0.165 0.000 2.297 253 I HA 0.421 4.591 4.170 -0.001 0.000 0.291 253 I C 0.897 176.988 176.117 -0.043 0.000 1.033 253 I CA 0.094 61.336 61.300 -0.097 0.000 1.253 253 I CB 0.481 38.406 38.000 -0.125 0.000 1.396 253 I HN 0.567 nan 8.210 nan 0.000 0.476 254 H N 5.536 124.655 119.070 0.081 0.000 1.942 254 H HA 0.408 4.964 4.556 -0.001 0.000 0.268 254 H C 0.828 176.202 175.328 0.078 0.000 1.730 254 H CA 0.454 56.539 56.048 0.062 0.000 1.421 254 H CB 0.588 30.390 29.762 0.068 0.000 1.749 254 H HN 0.469 nan 8.280 nan 0.000 0.620 255 R N -1.650 119.016 120.500 0.277 0.000 2.249 255 R HA -0.067 4.273 4.340 -0.001 0.000 0.040 255 R C 0.586 176.975 176.300 0.148 0.000 0.583 255 R CA 0.299 56.512 56.100 0.187 0.000 1.589 255 R CB -0.403 29.993 30.300 0.159 0.000 0.875 255 R HN 0.343 nan 8.270 nan 0.000 0.553 256 D N 1.343 121.822 120.400 0.130 0.000 2.269 256 D HA 0.065 4.705 4.640 -0.001 0.000 0.220 256 D C 0.720 177.021 176.300 0.002 0.000 0.962 256 D CA 0.169 54.205 54.000 0.059 0.000 0.884 256 D CB 0.238 41.070 40.800 0.054 0.000 1.023 256 D HN 0.176 nan 8.370 nan 0.000 0.484 257 I N 1.466 122.028 120.570 -0.013 0.000 3.442 257 I HA -0.288 3.882 4.170 -0.001 0.000 0.358 257 I C -0.411 175.665 176.117 -0.069 0.000 1.163 257 I CA 1.067 62.350 61.300 -0.028 0.000 1.629 257 I CB -0.178 37.839 38.000 0.029 0.000 1.237 257 I HN 0.150 nan 8.210 nan 0.000 0.453 258 K N 4.547 124.838 120.400 -0.182 0.000 2.711 258 K HA 0.394 4.713 4.320 -0.001 0.000 0.294 258 K C -2.850 173.610 176.600 -0.235 0.000 1.037 258 K CA -1.333 54.711 56.287 -0.405 0.000 0.858 258 K CB 0.554 32.438 32.500 -1.027 0.000 1.521 258 K HN 0.004 nan 8.250 nan 0.000 0.386 259 P HA -0.255 nan 4.420 nan 0.000 0.217 259 P C 0.504 177.758 177.300 -0.077 0.000 1.162 259 P CA 1.860 64.969 63.100 0.014 0.000 0.901 259 P CB 0.084 31.851 31.700 0.112 0.000 0.793 260 E N -0.985 119.035 120.200 -0.300 0.000 2.171 260 E HA -0.144 4.206 4.350 -0.001 0.000 0.197 260 E C 0.866 177.281 176.600 -0.309 0.000 0.997 260 E CA 1.064 57.234 56.400 -0.384 0.000 0.810 260 E CB -0.783 28.564 29.700 -0.588 0.000 0.738 260 E HN 0.369 nan 8.360 nan 0.000 0.467 261 N N 0.264 118.818 118.700 -0.245 0.000 2.380 261 N HA 0.155 4.894 4.740 -0.001 0.000 0.255 261 N C -0.713 174.785 175.510 -0.021 0.000 1.158 261 N CA 0.117 53.088 53.050 -0.131 0.000 0.878 261 N CB 0.812 39.237 38.487 -0.104 0.000 1.138 261 N HN 0.097 nan 8.380 nan 0.000 0.509 262 L N 1.148 122.358 121.223 -0.022 0.000 2.406 262 L HA 0.523 4.863 4.340 -0.001 0.000 0.272 262 L C -0.456 176.410 176.870 -0.007 0.000 0.980 262 L CA -0.475 54.362 54.840 -0.005 0.000 0.831 262 L CB 2.081 44.139 42.059 -0.001 0.000 1.253 262 L HN -0.202 nan 8.230 nan 0.000 0.406 263 L N 3.397 124.615 121.223 -0.008 0.000 2.304 263 L HA 0.640 4.980 4.340 -0.001 0.000 0.268 263 L C -0.690 176.138 176.870 -0.070 0.000 1.010 263 L CA -0.860 53.965 54.840 -0.025 0.000 0.813 263 L CB 2.099 44.157 42.059 -0.002 0.000 1.315 263 L HN 0.412 nan 8.230 nan 0.000 0.445 264 L N 0.448 121.627 121.223 -0.073 0.000 2.313 264 L HA 0.608 4.947 4.340 -0.001 0.000 0.283 264 L C 0.407 177.234 176.870 -0.071 0.000 1.013 264 L CA -0.429 54.367 54.840 -0.073 0.000 0.816 264 L CB 1.601 43.628 42.059 -0.054 0.000 1.236 264 L HN 0.656 nan 8.230 nan 0.000 0.419 265 G N 0.659 109.432 108.800 -0.046 0.000 2.532 265 G HA2 0.273 4.233 3.960 -0.001 0.000 0.291 265 G HA3 0.273 4.233 3.960 -0.001 0.000 0.291 265 G C 0.761 175.652 174.900 -0.014 0.000 1.349 265 G CA -0.271 44.807 45.100 -0.037 0.000 1.038 265 G HN 0.586 nan 8.290 nan 0.000 0.518 266 S N -0.124 115.580 115.700 0.006 0.000 2.381 266 S HA -0.229 4.241 4.470 -0.001 0.000 0.230 266 S C 2.235 176.841 174.600 0.011 0.000 1.052 266 S CA 1.957 60.169 58.200 0.021 0.000 1.068 266 S CB -0.367 62.856 63.200 0.038 0.000 0.918 266 S HN 0.899 nan 8.310 nan 0.000 0.448 267 A N -0.334 122.490 122.820 0.007 0.000 2.462 267 A HA 0.545 4.865 4.320 -0.001 0.000 0.261 267 A C 1.348 178.932 177.584 -0.000 0.000 1.323 267 A CA 0.588 52.625 52.037 -0.000 0.000 0.913 267 A CB -0.793 18.205 19.000 -0.003 0.000 1.028 267 A HN 0.958 nan 8.150 nan 0.000 0.511 268 G N 0.260 109.066 108.800 0.010 0.000 2.143 268 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.248 268 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.248 268 G C -0.112 174.852 174.900 0.107 0.000 0.991 268 G CA 0.425 45.547 45.100 0.036 0.000 0.689 268 G HN 0.853 nan 8.290 nan 0.000 0.522 269 E N -0.613 119.622 120.200 0.058 0.000 2.371 269 E HA 0.693 5.043 4.350 -0.001 0.000 0.257 269 E C 0.317 176.926 176.600 0.015 0.000 1.134 269 E CA -0.964 55.474 56.400 0.063 0.000 0.919 269 E CB 1.287 30.998 29.700 0.018 0.000 1.025 269 E HN 0.169 nan 8.360 nan 0.000 0.438 270 L N 0.942 122.161 121.223 -0.007 0.000 2.387 270 L HA 0.438 4.777 4.340 -0.001 0.000 0.266 270 L C -0.838 176.010 176.870 -0.037 0.000 1.059 270 L CA -0.384 54.398 54.840 -0.097 0.000 0.801 270 L CB 0.839 42.818 42.059 -0.134 0.000 1.223 270 L HN 0.489 nan 8.230 nan 0.000 0.456 271 K N 3.756 124.135 120.400 -0.035 0.000 2.571 271 K HA 0.369 4.689 4.320 -0.001 0.000 0.252 271 K C -1.334 175.283 176.600 0.027 0.000 0.956 271 K CA -0.531 55.763 56.287 0.012 0.000 0.822 271 K CB 2.032 34.538 32.500 0.011 0.000 1.286 271 K HN 0.538 nan 8.250 nan 0.000 0.439 272 I N -0.619 119.977 120.570 0.044 0.000 2.428 272 I HA 0.722 4.892 4.170 -0.001 0.000 0.296 272 I C -0.323 175.843 176.117 0.082 0.000 0.985 272 I CA -0.176 61.133 61.300 0.015 0.000 1.260 272 I CB 1.861 39.820 38.000 -0.068 0.000 1.389 272 I HN 0.578 nan 8.210 nan 0.000 0.484 273 A N 4.349 127.255 122.820 0.144 0.000 2.702 273 A HA 0.560 4.879 4.320 -0.001 0.000 0.305 273 A C -1.310 176.437 177.584 0.271 0.000 1.213 273 A CA -0.590 51.707 52.037 0.434 0.000 0.745 273 A CB -0.103 19.288 19.000 0.651 0.000 1.161 273 A HN 0.685 nan 8.150 nan 0.000 0.445 274 D N 2.283 122.427 120.400 -0.427 0.000 2.443 274 D HA 0.660 5.300 4.640 -0.001 0.000 0.221 274 D C -0.412 175.335 176.300 -0.922 0.000 1.097 274 D CA 0.587 54.372 54.000 -0.357 0.000 0.865 274 D CB 0.436 41.093 40.800 -0.238 0.000 1.034 274 D HN 0.337 nan 8.370 nan 0.000 0.511 275 F N -0.819 119.082 119.950 -0.081 0.000 3.205 275 F HA 0.510 5.036 4.527 -0.001 0.000 0.336 275 F C 1.768 177.378 175.800 -0.316 0.000 1.255 275 F CA -1.193 56.614 58.000 -0.321 0.000 0.998 275 F CB -0.035 38.618 39.000 -0.578 0.000 1.531 275 F HN 0.180 nan 8.300 nan 0.000 0.521 276 G N -0.777 107.956 108.800 -0.113 0.000 2.662 276 G HA2 0.143 4.103 3.960 -0.001 0.000 0.215 276 G HA3 0.143 4.103 3.960 -0.001 0.000 0.215 276 G C -0.023 174.879 174.900 0.003 0.000 1.310 276 G CA 1.032 46.180 45.100 0.081 0.000 0.849 276 G HN 0.606 nan 8.290 nan 0.000 0.568 277 W N -1.274 119.951 121.300 -0.125 0.000 3.688 277 W HA -0.195 4.464 4.660 -0.001 0.000 0.320 277 W C 0.978 176.990 176.519 -0.845 0.000 0.078 277 W CA 0.517 57.648 57.345 -0.356 0.000 0.454 277 W CB -1.803 27.508 29.460 -0.249 0.000 0.860 277 W HN 0.605 nan 8.180 nan 0.000 0.437 290 C N 2.939 122.043 119.300 -0.326 0.000 2.359 290 C HA -0.144 4.316 4.460 -0.001 0.000 0.314 290 C C 2.474 177.421 174.990 -0.073 0.000 1.375 290 C CA 1.456 60.233 59.018 -0.402 0.000 1.819 290 C CB -1.954 25.418 27.740 -0.612 0.000 1.824 290 C HN 1.120 nan 8.230 nan 0.000 0.563 291 G N 1.084 109.868 108.800 -0.027 0.000 3.437 291 G HA2 -0.456 3.504 3.960 -0.001 0.000 0.238 291 G HA3 -0.456 3.504 3.960 -0.001 0.000 0.238 291 G C 1.367 176.320 174.900 0.089 0.000 1.054 291 G CA 2.216 47.346 45.100 0.049 0.000 0.704 291 G HN 0.552 nan 8.290 nan 0.000 0.713 292 T N 0.946 115.556 114.554 0.094 0.000 2.536 292 T HA -0.182 4.167 4.350 -0.001 0.000 0.263 292 T C 2.370 177.156 174.700 0.143 0.000 1.115 292 T CA 1.580 63.761 62.100 0.134 0.000 1.180 292 T CB -0.350 68.680 68.868 0.268 0.000 0.864 292 T HN 0.268 nan 8.240 nan 0.000 0.419 293 L N 0.497 121.821 121.223 0.168 0.000 2.049 293 L HA -0.051 4.288 4.340 -0.001 0.000 0.203 293 L C 2.499 179.424 176.870 0.093 0.000 1.074 293 L CA 1.096 55.987 54.840 0.084 0.000 0.749 293 L CB -0.746 41.303 42.059 -0.016 0.000 0.907 293 L HN 0.140 nan 8.230 nan 0.000 0.439 294 D N -0.345 120.107 120.400 0.088 0.000 3.181 294 D HA -0.298 4.342 4.640 -0.001 0.000 0.190 294 D C 1.766 178.074 176.300 0.012 0.000 1.155 294 D CA 2.114 56.158 54.000 0.073 0.000 0.901 294 D CB -0.366 40.502 40.800 0.112 0.000 0.891 294 D HN 0.375 nan 8.370 nan 0.000 0.498 295 Y N -0.217 120.134 120.300 0.085 0.000 2.436 295 Y HA 0.223 4.773 4.550 -0.001 0.000 0.288 295 Y C 1.154 177.187 175.900 0.223 0.000 1.112 295 Y CA -0.131 58.048 58.100 0.131 0.000 1.220 295 Y CB -0.006 38.481 38.460 0.046 0.000 1.073 295 Y HN -0.087 nan 8.280 nan 0.000 0.552 296 L N 3.304 124.654 121.223 0.212 0.000 2.499 296 L HA 0.057 4.397 4.340 -0.001 0.000 0.281 296 L C -2.159 174.653 176.870 -0.097 0.000 1.234 296 L CA -1.559 53.314 54.840 0.055 0.000 0.839 296 L CB -0.146 41.897 42.059 -0.028 0.000 1.104 296 L HN -0.063 nan 8.230 nan 0.000 0.500 297 P HA 0.293 nan 4.420 nan 0.000 0.293 297 P C -2.470 174.314 177.300 -0.861 0.000 1.291 297 P CA -2.180 60.172 63.100 -1.247 0.000 0.867 297 P CB 1.619 32.687 31.700 -1.054 0.000 1.074 298 P HA -0.267 nan 4.420 nan 0.000 0.218 298 P C 1.598 178.619 177.300 -0.466 0.000 1.165 298 P CA 2.011 64.741 63.100 -0.617 0.000 0.922 298 P CB -0.284 30.974 31.700 -0.737 0.000 0.794 299 E N -1.065 118.838 120.200 -0.494 0.000 2.301 299 E HA -0.254 4.096 4.350 -0.001 0.000 0.202 299 E C 1.760 178.180 176.600 -0.300 0.000 1.017 299 E CA 1.346 57.552 56.400 -0.323 0.000 0.831 299 E CB -0.998 28.559 29.700 -0.237 0.000 0.742 299 E HN 0.320 nan 8.360 nan 0.000 0.491 300 M N 1.072 120.418 119.600 -0.424 0.000 2.906 300 M HA 0.107 4.586 4.480 -0.001 0.000 0.252 300 M C 2.514 178.685 176.300 -0.215 0.000 1.359 300 M CA 0.472 55.519 55.300 -0.422 0.000 1.239 300 M CB 0.063 32.283 32.600 -0.632 0.000 1.229 300 M HN 0.172 nan 8.290 nan 0.000 0.547 301 I N -1.271 119.190 120.570 -0.181 0.000 2.530 301 I HA -0.186 3.984 4.170 -0.001 0.000 0.257 301 I C 0.788 176.862 176.117 -0.071 0.000 1.179 301 I CA 1.517 62.790 61.300 -0.045 0.000 1.440 301 I CB -0.682 37.369 38.000 0.086 0.000 1.087 301 I HN 0.313 nan 8.210 nan 0.000 0.440 302 E N 1.413 121.539 120.200 -0.123 0.000 2.476 302 E HA 0.147 4.496 4.350 -0.001 0.000 0.191 302 E C 1.660 178.202 176.600 -0.096 0.000 1.064 302 E CA 0.434 56.763 56.400 -0.120 0.000 0.866 302 E CB 0.158 29.785 29.700 -0.122 0.000 0.952 302 E HN 0.757 nan 8.360 nan 0.000 0.492 303 G N 2.370 111.119 108.800 -0.085 0.000 2.238 303 G HA2 -0.410 3.550 3.960 -0.001 0.000 0.270 303 G HA3 -0.410 3.550 3.960 -0.001 0.000 0.270 303 G C 0.646 175.535 174.900 -0.017 0.000 0.977 303 G CA 0.943 46.015 45.100 -0.047 0.000 0.639 303 G HN 0.265 nan 8.290 nan 0.000 0.544 304 R N -0.817 119.663 120.500 -0.034 0.000 3.325 304 R HA 0.433 4.772 4.340 -0.001 0.000 0.269 304 R C 1.011 177.346 176.300 0.059 0.000 1.073 304 R CA 0.320 56.413 56.100 -0.011 0.000 1.142 304 R CB 0.135 30.409 30.300 -0.044 0.000 1.050 304 R HN 0.374 nan 8.270 nan 0.000 0.513 305 M N 1.843 121.468 119.600 0.042 0.000 2.209 305 M HA 0.190 4.670 4.480 -0.001 0.000 0.355 305 M C -0.925 175.430 176.300 0.092 0.000 1.171 305 M CA -0.315 55.014 55.300 0.049 0.000 1.069 305 M CB 0.976 33.567 32.600 -0.015 0.000 1.622 305 M HN 0.643 nan 8.290 nan 0.000 0.459 306 H N 1.785 120.816 119.070 -0.065 0.000 2.895 306 H HA 0.610 5.166 4.556 -0.001 0.000 0.373 306 H C -1.659 173.639 175.328 -0.050 0.000 1.174 306 H CA -0.921 55.087 56.048 -0.065 0.000 1.144 306 H CB 1.347 31.060 29.762 -0.082 0.000 1.793 306 H HN 0.586 nan 8.280 nan 0.000 0.551 307 D N 0.459 120.857 120.400 -0.003 0.000 3.604 307 D HA 0.076 4.716 4.640 -0.001 0.000 0.169 307 D C 1.148 177.434 176.300 -0.025 0.000 1.155 307 D CA -0.269 53.691 54.000 -0.067 0.000 1.422 307 D CB 0.433 41.197 40.800 -0.059 0.000 1.132 307 D HN 0.690 nan 8.370 nan 0.000 0.254 308 E N 0.792 120.972 120.200 -0.034 0.000 2.122 308 E HA -0.006 4.344 4.350 -0.001 0.000 0.190 308 E C 1.858 178.576 176.600 0.197 0.000 0.977 308 E CA 0.865 57.245 56.400 -0.034 0.000 0.820 308 E CB -0.040 29.581 29.700 -0.132 0.000 0.770 308 E HN 0.224 nan 8.360 nan 0.000 0.462 309 K N 1.539 122.027 120.400 0.147 0.000 2.520 309 K HA -0.109 4.211 4.320 -0.001 0.000 0.197 309 K C 2.097 178.801 176.600 0.173 0.000 1.044 309 K CA 1.454 57.836 56.287 0.158 0.000 0.938 309 K CB -1.423 31.140 32.500 0.104 0.000 0.767 309 K HN 0.224 nan 8.250 nan 0.000 0.481 310 V N -2.012 118.008 119.914 0.178 0.000 2.535 310 V HA -0.103 4.016 4.120 -0.001 0.000 0.246 310 V C 1.622 177.861 176.094 0.241 0.000 1.045 310 V CA 1.355 63.764 62.300 0.181 0.000 1.058 310 V CB -0.197 31.719 31.823 0.155 0.000 0.689 310 V HN 0.472 nan 8.190 nan 0.000 0.461 311 D N 0.908 121.458 120.400 0.250 0.000 2.311 311 D HA -0.088 4.552 4.640 -0.001 0.000 0.212 311 D C 2.053 178.459 176.300 0.176 0.000 0.972 311 D CA 1.096 55.234 54.000 0.229 0.000 0.887 311 D CB 0.066 41.028 40.800 0.270 0.000 0.915 311 D HN 0.373 nan 8.370 nan 0.000 0.497 312 L N -0.383 120.951 121.223 0.184 0.000 2.127 312 L HA -0.068 4.272 4.340 -0.001 0.000 0.203 312 L C 2.345 179.312 176.870 0.162 0.000 1.080 312 L CA 0.820 55.745 54.840 0.142 0.000 0.768 312 L CB -1.334 40.809 42.059 0.139 0.000 0.924 312 L HN 0.297 nan 8.230 nan 0.000 0.444 313 W N 2.130 123.449 121.300 0.031 0.000 2.353 313 W HA -0.236 4.424 4.660 -0.001 0.000 0.319 313 W C 2.595 179.115 176.519 0.001 0.000 1.207 313 W CA 2.170 59.518 57.345 0.006 0.000 1.291 313 W CB -0.496 28.962 29.460 -0.003 0.000 1.159 313 W HN 0.351 nan 8.180 nan 0.000 0.478 314 S N 0.964 116.891 115.700 0.378 0.000 2.440 314 S HA -0.271 4.199 4.470 -0.001 0.000 0.240 314 S C 1.816 176.461 174.600 0.076 0.000 1.014 314 S CA 1.525 59.874 58.200 0.249 0.000 0.980 314 S CB -0.991 62.367 63.200 0.265 0.000 0.775 314 S HN 0.264 nan 8.310 nan 0.000 0.499 315 L N 1.739 122.993 121.223 0.052 0.000 2.341 315 L HA 0.375 4.715 4.340 -0.001 0.000 0.214 315 L C 2.210 179.036 176.870 -0.074 0.000 1.115 315 L CA 1.154 56.009 54.840 0.024 0.000 0.820 315 L CB -1.026 41.070 42.059 0.061 0.000 0.944 315 L HN 0.351 nan 8.230 nan 0.000 0.452 316 G N -0.874 107.811 108.800 -0.191 0.000 2.505 316 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.214 316 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.214 316 G C 1.471 176.138 174.900 -0.388 0.000 1.237 316 G CA 1.065 45.978 45.100 -0.313 0.000 0.802 316 G HN 0.194 nan 8.290 nan 0.000 0.549 317 V N 1.113 120.678 119.914 -0.582 0.000 2.233 317 V HA -0.294 3.825 4.120 -0.001 0.000 0.256 317 V C 2.768 178.603 176.094 -0.432 0.000 1.069 317 V CA 2.170 64.092 62.300 -0.630 0.000 1.054 317 V CB -0.964 30.435 31.823 -0.707 0.000 0.664 317 V HN 0.305 nan 8.190 nan 0.000 0.453 318 L N 0.005 121.014 121.223 -0.357 0.000 1.976 318 L HA -0.266 4.073 4.340 -0.001 0.000 0.223 318 L C 2.634 178.963 176.870 -0.901 0.000 1.081 318 L CA 2.602 57.086 54.840 -0.593 0.000 0.784 318 L CB -1.192 40.634 42.059 -0.388 0.000 0.896 318 L HN 0.659 nan 8.230 nan 0.000 0.438 319 C N -1.584 117.524 119.300 -0.319 0.000 2.403 319 C HA -0.276 4.183 4.460 -0.001 0.000 0.277 319 C C 2.739 177.754 174.990 0.041 0.000 1.248 319 C CA 1.174 60.257 59.018 0.109 0.000 1.762 319 C CB -1.175 26.651 27.740 0.142 0.000 2.014 319 C HN 0.652 nan 8.230 nan 0.000 0.486 320 Y N 1.290 121.443 120.300 -0.245 0.000 2.060 320 Y HA -0.141 4.409 4.550 -0.001 0.000 0.276 320 Y C 2.573 178.365 175.900 -0.180 0.000 1.127 320 Y CA 2.316 60.274 58.100 -0.236 0.000 1.104 320 Y CB -0.813 37.383 38.460 -0.439 0.000 0.983 320 Y HN 0.380 nan 8.280 nan 0.000 0.483 321 E N -0.431 119.841 120.200 0.121 0.000 2.284 321 E HA -0.238 4.112 4.350 -0.001 0.000 0.200 321 E C 1.818 178.428 176.600 0.016 0.000 1.008 321 E CA 1.267 57.698 56.400 0.051 0.000 0.829 321 E CB -0.261 29.415 29.700 -0.040 0.000 0.744 321 E HN 0.464 nan 8.360 nan 0.000 0.491 322 F N 0.329 120.277 119.950 -0.004 0.000 2.060 322 F HA -0.096 4.431 4.527 -0.001 0.000 0.295 322 F C 2.182 177.952 175.800 -0.051 0.000 1.120 322 F CA 0.845 58.810 58.000 -0.059 0.000 1.205 322 F CB -0.867 38.257 39.000 0.206 0.000 0.986 322 F HN 0.013 nan 8.300 nan 0.000 0.470 323 L N -0.907 120.453 121.223 0.228 0.000 2.551 323 L HA -0.090 4.250 4.340 -0.001 0.000 0.228 323 L C 1.689 178.619 176.870 0.100 0.000 1.153 323 L CA 0.160 55.097 54.840 0.161 0.000 0.851 323 L CB -0.505 41.598 42.059 0.074 0.000 0.959 323 L HN 0.012 nan 8.230 nan 0.000 0.451 324 V N -1.340 118.551 119.914 -0.038 0.000 2.840 324 V HA 0.368 4.488 4.120 -0.001 0.000 0.234 324 V C 1.622 177.753 176.094 0.062 0.000 1.159 324 V CA 1.035 63.330 62.300 -0.008 0.000 1.194 324 V CB 0.476 32.178 31.823 -0.202 0.000 0.971 324 V HN 0.440 nan 8.190 nan 0.000 0.494 325 G N 0.926 109.746 108.800 0.033 0.000 2.551 325 G HA2 -0.098 3.862 3.960 -0.001 0.000 0.186 325 G HA3 -0.098 3.862 3.960 -0.001 0.000 0.186 325 G C 0.096 175.021 174.900 0.042 0.000 1.002 325 G CA 0.101 45.213 45.100 0.019 0.000 0.723 325 G HN 0.701 nan 8.290 nan 0.000 0.481 326 K N 0.097 120.541 120.400 0.074 0.000 2.556 326 K HA 0.711 5.031 4.320 -0.001 0.000 0.274 326 K C -3.234 173.407 176.600 0.069 0.000 0.966 326 K CA -2.058 54.271 56.287 0.070 0.000 0.865 326 K CB 2.916 35.449 32.500 0.054 0.000 1.444 326 K HN 0.011 nan 8.250 nan 0.000 0.433 327 P HA 0.006 nan 4.420 nan 0.000 0.271 327 P C -2.000 175.031 177.300 -0.449 0.000 1.238 327 P CA -0.828 62.127 63.100 -0.242 0.000 0.794 327 P CB 0.105 31.649 31.700 -0.259 0.000 0.959 328 P HA 0.076 nan 4.420 nan 0.000 0.240 328 P C 0.396 177.026 177.300 -1.117 0.000 1.190 328 P CA 0.948 63.072 63.100 -1.627 0.000 0.781 328 P CB 0.062 30.248 31.700 -2.522 0.000 0.931 329 F N -0.197 119.520 119.950 -0.389 0.000 2.688 329 F HA 0.284 4.811 4.527 -0.001 0.000 0.310 329 F C 0.993 176.693 175.800 -0.167 0.000 1.098 329 F CA -1.369 56.495 58.000 -0.227 0.000 1.228 329 F CB -0.336 38.558 39.000 -0.178 0.000 1.042 329 F HN -0.140 nan 8.300 nan 0.000 0.557 330 E N 2.133 122.300 120.200 -0.055 0.000 2.529 330 E HA 0.366 4.716 4.350 -0.001 0.000 0.259 330 E C -0.332 176.249 176.600 -0.033 0.000 0.966 330 E CA 0.236 56.609 56.400 -0.045 0.000 0.937 330 E CB 0.551 30.221 29.700 -0.049 0.000 0.923 330 E HN 0.279 nan 8.360 nan 0.000 0.468 331 A N 4.354 127.147 122.820 -0.045 0.000 2.586 331 A HA 0.245 4.565 4.320 -0.001 0.000 0.290 331 A C 0.056 177.601 177.584 -0.066 0.000 1.086 331 A CA -0.690 51.324 52.037 -0.039 0.000 0.665 331 A CB 1.068 20.056 19.000 -0.021 0.000 1.279 331 A HN 0.712 nan 8.150 nan 0.000 0.423 332 N N 0.231 118.899 118.700 -0.053 0.000 2.022 332 N HA -0.056 4.683 4.740 -0.001 0.000 0.194 332 N C 0.918 176.365 175.510 -0.105 0.000 1.057 332 N CA 2.075 55.084 53.050 -0.069 0.000 0.849 332 N CB -0.320 38.143 38.487 -0.041 0.000 1.044 332 N HN 0.725 nan 8.380 nan 0.000 0.424 333 T N -0.478 114.036 114.554 -0.066 0.000 2.909 333 T HA 0.151 4.500 4.350 -0.001 0.000 0.286 333 T C 1.024 175.687 174.700 -0.061 0.000 1.002 333 T CA -0.487 61.577 62.100 -0.060 0.000 1.074 333 T CB 0.356 69.236 68.868 0.021 0.000 0.984 333 T HN 0.059 nan 8.240 nan 0.000 0.495 334 Y N 2.128 122.403 120.300 -0.042 0.000 2.139 334 Y HA -0.212 4.338 4.550 -0.001 0.000 0.282 334 Y C 2.609 178.430 175.900 -0.132 0.000 1.179 334 Y CA 1.894 59.921 58.100 -0.121 0.000 1.161 334 Y CB -0.481 37.969 38.460 -0.017 0.000 0.970 334 Y HN 0.650 nan 8.280 nan 0.000 0.511 335 Q N 0.031 119.988 119.800 0.262 0.000 1.967 335 Q HA -0.129 4.210 4.340 -0.001 0.000 0.202 335 Q C 0.900 177.017 176.000 0.194 0.000 0.985 335 Q CA 1.287 57.286 55.803 0.326 0.000 0.839 335 Q CB -0.399 28.462 28.738 0.206 0.000 0.906 335 Q HN 0.214 nan 8.270 nan 0.000 0.423 336 E N 0.706 120.958 120.200 0.087 0.000 2.127 336 E HA -0.001 4.348 4.350 -0.001 0.000 0.295 336 E C -0.279 176.317 176.600 -0.006 0.000 1.155 336 E CA 0.468 56.894 56.400 0.043 0.000 1.201 336 E CB -0.097 29.615 29.700 0.020 0.000 1.083 336 E HN 0.366 nan 8.360 nan 0.000 0.472 337 T N -1.223 113.316 114.554 -0.025 0.000 3.918 337 T HA -0.060 4.290 4.350 -0.001 0.000 0.319 337 T C 1.224 175.833 174.700 -0.150 0.000 0.905 337 T CA -0.295 61.733 62.100 -0.121 0.000 1.206 337 T CB -0.659 68.062 68.868 -0.244 0.000 1.044 337 T HN 0.255 nan 8.240 nan 0.000 0.499 338 Y N 2.487 122.770 120.300 -0.029 0.000 2.145 338 Y HA 0.039 4.589 4.550 -0.001 0.000 0.286 338 Y C 2.541 178.397 175.900 -0.074 0.000 1.145 338 Y CA 1.558 59.613 58.100 -0.076 0.000 1.148 338 Y CB -0.225 38.203 38.460 -0.054 0.000 0.981 338 Y HN 0.166 nan 8.280 nan 0.000 0.507 339 K N 0.856 121.362 120.400 0.176 0.000 2.107 339 K HA -0.272 4.047 4.320 -0.001 0.000 0.211 339 K C 1.923 178.548 176.600 0.042 0.000 1.049 339 K CA 2.144 58.485 56.287 0.090 0.000 0.927 339 K CB -0.142 32.407 32.500 0.081 0.000 0.714 339 K HN 0.316 nan 8.250 nan 0.000 0.452 340 R N -0.397 120.113 120.500 0.017 0.000 2.156 340 R HA 0.160 4.499 4.340 -0.001 0.000 0.207 340 R C 2.337 178.532 176.300 -0.176 0.000 1.040 340 R CA 0.650 56.768 56.100 0.030 0.000 1.013 340 R CB 0.018 30.394 30.300 0.127 0.000 0.931 340 R HN 0.225 nan 8.270 nan 0.000 0.465 341 I N 0.655 121.003 120.570 -0.370 0.000 2.130 341 I HA -0.242 3.928 4.170 -0.001 0.000 0.234 341 I C 2.431 178.351 176.117 -0.327 0.000 1.067 341 I CA 1.492 62.358 61.300 -0.723 0.000 1.339 341 I CB -0.413 37.296 38.000 -0.485 0.000 1.073 341 I HN 0.143 nan 8.210 nan 0.000 0.405 342 S N 1.280 116.897 115.700 -0.138 0.000 2.359 342 S HA -0.247 4.223 4.470 -0.001 0.000 0.224 342 S C 2.101 176.769 174.600 0.114 0.000 1.035 342 S CA 1.000 59.194 58.200 -0.009 0.000 1.018 342 S CB -0.665 62.563 63.200 0.048 0.000 0.876 342 S HN 0.361 nan 8.310 nan 0.000 0.448 343 R N 1.876 122.406 120.500 0.049 0.000 2.241 343 R HA -0.027 4.312 4.340 -0.001 0.000 0.224 343 R C 0.071 176.430 176.300 0.098 0.000 1.101 343 R CA 0.808 56.936 56.100 0.047 0.000 0.995 343 R CB -0.868 29.447 30.300 0.026 0.000 0.870 343 R HN 0.366 nan 8.270 nan 0.000 0.463 344 V N 1.523 121.506 119.914 0.114 0.000 6.078 344 V HA -0.224 3.896 4.120 -0.001 0.000 0.301 344 V C -0.372 175.940 176.094 0.362 0.000 0.571 344 V CA 1.410 63.886 62.300 0.293 0.000 0.625 344 V CB -1.698 30.358 31.823 0.388 0.000 0.271 344 V HN 0.447 nan 8.190 nan 0.000 0.788 345 E N 2.510 122.896 120.200 0.309 0.000 1.986 345 E HA 0.594 4.944 4.350 -0.001 0.000 0.264 345 E C -0.495 176.265 176.600 0.267 0.000 1.023 345 E CA -0.566 55.948 56.400 0.190 0.000 0.834 345 E CB 0.395 30.155 29.700 0.100 0.000 1.111 345 E HN 0.680 nan 8.360 nan 0.000 0.417 346 F N 1.008 120.952 119.950 -0.010 0.000 2.578 346 F HA 0.747 5.273 4.527 -0.001 0.000 0.311 346 F C -0.718 174.881 175.800 -0.335 0.000 1.094 346 F CA -0.912 56.925 58.000 -0.272 0.000 0.923 346 F CB 1.803 40.449 39.000 -0.590 0.000 1.230 346 F HN 0.040 nan 8.300 nan 0.000 0.450 347 T N 2.740 117.135 114.554 -0.266 0.000 2.924 347 T HA 0.684 5.034 4.350 -0.001 0.000 0.291 347 T C -1.530 173.056 174.700 -0.191 0.000 1.045 347 T CA -0.412 61.517 62.100 -0.285 0.000 1.015 347 T CB 0.839 69.626 68.868 -0.135 0.000 1.103 347 T HN 0.446 nan 8.240 nan 0.000 0.496 348 F N 3.573 123.549 119.950 0.043 0.000 2.450 348 F HA 0.548 5.075 4.527 -0.001 0.000 0.332 348 F C -1.471 174.277 175.800 -0.087 0.000 1.093 348 F CA -1.996 55.992 58.000 -0.020 0.000 1.003 348 F CB 1.024 39.975 39.000 -0.081 0.000 1.151 348 F HN 0.338 nan 8.300 nan 0.000 0.474 349 P HA 0.138 nan 4.420 nan 0.000 0.281 349 P C -0.838 176.429 177.300 -0.054 0.000 1.249 349 P CA -0.452 62.651 63.100 0.006 0.000 0.810 349 P CB 0.947 32.668 31.700 0.035 0.000 1.008 350 D N 1.476 121.927 120.400 0.086 0.000 2.685 350 D HA 0.044 4.684 4.640 -0.001 0.000 0.230 350 D C 0.394 176.825 176.300 0.219 0.000 1.098 350 D CA 0.740 54.802 54.000 0.104 0.000 1.246 350 D CB -1.163 39.707 40.800 0.116 0.000 1.136 350 D HN 0.413 nan 8.370 nan 0.000 0.472 351 F N -2.460 117.485 119.950 -0.008 0.000 2.271 351 F HA 0.002 4.528 4.527 -0.000 0.000 0.457 351 F C -0.498 175.277 175.800 -0.042 0.000 0.867 351 F CA -0.459 57.530 58.000 -0.018 0.000 0.688 351 F CB -0.112 38.885 39.000 -0.005 0.000 1.295 351 F HN -0.196 nan 8.300 nan 0.000 0.520 352 V N 3.820 123.068 119.914 -1.110 0.000 2.584 352 V HA 0.158 4.278 4.120 -0.001 0.000 0.303 352 V C 1.347 177.212 176.094 -0.382 0.000 1.035 352 V CA 1.096 62.934 62.300 -0.770 0.000 1.172 352 V CB 0.323 31.638 31.823 -0.846 0.000 0.896 352 V HN 0.558 nan 8.190 nan 0.000 0.486 353 T N 3.237 117.691 114.554 -0.168 0.000 2.906 353 T HA -0.091 4.259 4.350 -0.001 0.000 0.329 353 T C 1.183 175.700 174.700 -0.304 0.000 1.091 353 T CA 0.691 62.725 62.100 -0.110 0.000 1.127 353 T CB 0.372 69.295 68.868 0.092 0.000 1.035 353 T HN 0.985 nan 8.240 nan 0.000 0.547 354 E N 2.027 122.093 120.200 -0.222 0.000 2.435 354 E HA 0.019 4.368 4.350 -0.001 0.000 0.195 354 E C 1.901 178.340 176.600 -0.267 0.000 1.029 354 E CA 0.657 56.889 56.400 -0.279 0.000 0.865 354 E CB -0.635 28.968 29.700 -0.162 0.000 0.833 354 E HN 0.916 nan 8.360 nan 0.000 0.510 355 G N 0.423 109.091 108.800 -0.220 0.000 2.534 355 G HA2 -0.093 3.866 3.960 -0.001 0.000 0.217 355 G HA3 -0.093 3.866 3.960 -0.001 0.000 0.217 355 G C 1.373 175.907 174.900 -0.610 0.000 1.128 355 G CA 0.638 45.634 45.100 -0.174 0.000 0.784 355 G HN 0.346 nan 8.290 nan 0.000 0.542 356 A N 1.054 123.314 122.820 -0.933 0.000 1.862 356 A HA 0.231 4.551 4.320 -0.001 0.000 0.211 356 A C 2.265 179.431 177.584 -0.697 0.000 1.220 356 A CA 0.948 52.270 52.037 -1.193 0.000 0.616 356 A CB -0.315 17.996 19.000 -1.148 0.000 0.878 356 A HN 0.223 nan 8.150 nan 0.000 0.453 357 R N 0.442 120.474 120.500 -0.780 0.000 2.228 357 R HA -0.223 4.117 4.340 -0.001 0.000 0.259 357 R C 1.631 177.793 176.300 -0.229 0.000 1.183 357 R CA 1.868 57.448 56.100 -0.867 0.000 1.002 357 R CB -0.320 29.429 30.300 -0.917 0.000 0.879 357 R HN 0.866 nan 8.270 nan 0.000 0.467 358 D N -0.519 119.762 120.400 -0.198 0.000 2.463 358 D HA -0.086 4.553 4.640 -0.001 0.000 0.237 358 D C 1.853 178.138 176.300 -0.025 0.000 1.013 358 D CA 0.105 54.090 54.000 -0.025 0.000 0.910 358 D CB -0.214 40.605 40.800 0.032 0.000 1.080 358 D HN 0.133 nan 8.370 nan 0.000 0.498 359 L N 1.431 122.529 121.223 -0.208 0.000 2.079 359 L HA -0.052 4.287 4.340 -0.001 0.000 0.210 359 L C 2.203 178.924 176.870 -0.248 0.000 1.081 359 L CA 1.158 55.717 54.840 -0.468 0.000 0.752 359 L CB -0.915 40.514 42.059 -1.049 0.000 0.896 359 L HN 0.116 nan 8.230 nan 0.000 0.433 360 I N -0.463 119.974 120.570 -0.222 0.000 2.193 360 I HA -0.252 3.918 4.170 -0.001 0.000 0.240 360 I C 2.316 178.387 176.117 -0.076 0.000 1.084 360 I CA 1.208 62.420 61.300 -0.146 0.000 1.365 360 I CB 0.004 37.952 38.000 -0.087 0.000 1.064 360 I HN 0.181 nan 8.210 nan 0.000 0.410 361 S N 0.291 116.038 115.700 0.078 0.000 2.493 361 S HA -0.213 4.257 4.470 -0.001 0.000 0.243 361 S C 1.789 176.452 174.600 0.105 0.000 0.991 361 S CA 1.070 59.376 58.200 0.176 0.000 0.957 361 S CB -0.441 62.937 63.200 0.296 0.000 0.756 361 S HN 0.357 nan 8.310 nan 0.000 0.521 362 R N -0.103 120.428 120.500 0.051 0.000 2.334 362 R HA 0.325 4.664 4.340 -0.001 0.000 0.216 362 R C 1.199 177.523 176.300 0.040 0.000 0.905 362 R CA 0.232 56.372 56.100 0.066 0.000 1.064 362 R CB 0.068 30.419 30.300 0.085 0.000 1.046 362 R HN 0.230 nan 8.270 nan 0.000 0.508 363 L N 0.123 121.334 121.223 -0.021 0.000 2.781 363 L HA 0.342 4.682 4.340 -0.001 0.000 0.245 363 L C -0.992 175.838 176.870 -0.067 0.000 1.118 363 L CA 0.257 55.074 54.840 -0.038 0.000 0.918 363 L CB 0.711 42.714 42.059 -0.095 0.000 1.246 363 L HN 0.043 nan 8.230 nan 0.000 0.526 364 L N -0.480 120.675 121.223 -0.114 0.000 2.372 364 L HA 0.708 5.048 4.340 -0.001 0.000 0.273 364 L C -1.130 175.857 176.870 0.195 0.000 0.989 364 L CA -0.569 54.181 54.840 -0.150 0.000 0.841 364 L CB 0.986 42.614 42.059 -0.717 0.000 1.225 364 L HN -0.039 nan 8.230 nan 0.000 0.414 365 K N 1.430 122.093 120.400 0.438 0.000 2.543 365 K HA 0.316 4.635 4.320 -0.001 0.000 0.255 365 K C 0.450 177.264 176.600 0.356 0.000 0.934 365 K CA -0.393 56.115 56.287 0.368 0.000 0.810 365 K CB 1.631 34.273 32.500 0.237 0.000 1.315 365 K HN 0.662 nan 8.250 nan 0.000 0.433 366 H N 1.798 120.989 119.070 0.203 0.000 2.292 366 H HA -0.109 4.447 4.556 -0.001 0.000 0.292 366 H C 0.208 175.550 175.328 0.022 0.000 1.100 366 H CA 2.342 58.426 56.048 0.060 0.000 1.238 366 H CB 0.244 30.028 29.762 0.038 0.000 1.355 366 H HN 0.470 nan 8.280 nan 0.000 0.484 367 N N 0.640 119.446 118.700 0.176 0.000 2.406 367 N HA -0.040 4.699 4.740 -0.001 0.000 0.265 367 N C -1.950 173.600 175.510 0.067 0.000 1.203 367 N CA -1.093 52.018 53.050 0.101 0.000 0.945 367 N CB 0.998 39.557 38.487 0.119 0.000 1.165 367 N HN 0.270 nan 8.380 nan 0.000 0.485 368 P HA -0.110 nan 4.420 nan 0.000 0.219 368 P C 1.153 178.492 177.300 0.066 0.000 1.146 368 P CA 1.091 64.213 63.100 0.036 0.000 0.808 368 P CB 0.241 31.940 31.700 -0.002 0.000 0.779 369 S N -1.557 114.178 115.700 0.058 0.000 2.528 369 S HA -0.026 4.444 4.470 -0.001 0.000 0.219 369 S C 1.668 176.311 174.600 0.071 0.000 0.985 369 S CA 0.260 58.496 58.200 0.061 0.000 0.914 369 S CB -0.804 62.425 63.200 0.047 0.000 0.776 369 S HN 0.185 nan 8.310 nan 0.000 0.526 370 Q N 0.471 120.320 119.800 0.082 0.000 2.444 370 Q HA 0.214 4.554 4.340 -0.001 0.000 0.206 370 Q C -0.125 175.933 176.000 0.098 0.000 0.948 370 Q CA 0.177 56.033 55.803 0.088 0.000 0.946 370 Q CB 0.245 29.041 28.738 0.097 0.000 1.027 370 Q HN 0.341 nan 8.270 nan 0.000 0.513 371 R N 2.114 122.677 120.500 0.105 0.000 2.428 371 R HA 0.310 4.649 4.340 -0.001 0.000 0.294 371 R C -2.227 174.131 176.300 0.097 0.000 1.000 371 R CA -2.372 53.794 56.100 0.111 0.000 0.960 371 R CB -0.005 30.376 30.300 0.136 0.000 1.076 371 R HN 0.041 nan 8.270 nan 0.000 0.475 372 P HA -0.071 nan 4.420 nan 0.000 0.265 372 P C -0.116 177.233 177.300 0.082 0.000 1.187 372 P CA -0.053 63.100 63.100 0.087 0.000 0.766 372 P CB 0.647 32.403 31.700 0.093 0.000 0.820 373 M N 3.178 122.823 119.600 0.075 0.000 2.197 373 M HA 0.045 4.525 4.480 -0.001 0.000 0.305 373 M C 1.543 177.874 176.300 0.052 0.000 1.162 373 M CA -0.755 54.586 55.300 0.069 0.000 1.099 373 M CB 0.477 33.119 32.600 0.069 0.000 1.430 373 M HN 0.309 nan 8.290 nan 0.000 0.481 374 L N 1.684 122.921 121.223 0.022 0.000 2.156 374 L HA -0.330 4.010 4.340 -0.001 0.000 0.248 374 L C 2.044 178.938 176.870 0.041 0.000 1.108 374 L CA 2.892 57.734 54.840 0.004 0.000 0.842 374 L CB -1.862 40.185 42.059 -0.020 0.000 0.950 374 L HN 0.903 nan 8.230 nan 0.000 0.441 375 R N -0.134 120.394 120.500 0.046 0.000 2.261 375 R HA -0.392 3.947 4.340 -0.001 0.000 0.241 375 R C 2.239 178.584 176.300 0.076 0.000 1.113 375 R CA 2.536 58.671 56.100 0.058 0.000 0.908 375 R CB -0.733 29.600 30.300 0.054 0.000 0.938 375 R HN 0.671 nan 8.270 nan 0.000 0.427 376 E N -0.436 119.813 120.200 0.081 0.000 2.170 376 E HA -0.293 4.056 4.350 -0.001 0.000 0.229 376 E C 1.870 178.561 176.600 0.153 0.000 1.074 376 E CA 2.966 59.430 56.400 0.107 0.000 0.930 376 E CB -0.462 29.302 29.700 0.107 0.000 0.806 376 E HN 0.453 nan 8.360 nan 0.000 0.478 377 V N -1.198 118.804 119.914 0.146 0.000 2.231 377 V HA -0.285 3.835 4.120 -0.001 0.000 0.248 377 V C 2.358 178.561 176.094 0.183 0.000 1.054 377 V CA 2.033 64.439 62.300 0.176 0.000 1.015 377 V CB -1.079 30.814 31.823 0.117 0.000 0.638 377 V HN 0.232 nan 8.190 nan 0.000 0.444 378 L N 0.507 121.806 121.223 0.126 0.000 2.064 378 L HA -0.191 4.149 4.340 -0.001 0.000 0.216 378 L C 2.604 179.541 176.870 0.112 0.000 1.077 378 L CA 2.332 57.235 54.840 0.106 0.000 0.766 378 L CB -1.163 40.944 42.059 0.080 0.000 0.890 378 L HN 0.573 nan 8.230 nan 0.000 0.435 379 E N -1.330 118.940 120.200 0.117 0.000 2.403 379 E HA -0.082 4.268 4.350 -0.001 0.000 0.188 379 E C 0.050 176.726 176.600 0.127 0.000 1.056 379 E CA -0.112 56.346 56.400 0.098 0.000 0.892 379 E CB -0.027 29.716 29.700 0.071 0.000 1.049 379 E HN 0.415 nan 8.360 nan 0.000 0.465 380 H N 0.576 119.701 119.070 0.092 0.000 2.525 380 H HA 0.163 4.719 4.556 -0.001 0.000 0.339 380 H C -2.006 173.405 175.328 0.138 0.000 1.109 380 H CA -1.915 54.204 56.048 0.118 0.000 1.352 380 H CB 1.797 31.648 29.762 0.149 0.000 1.461 380 H HN -0.141 nan 8.280 nan 0.000 0.533 381 P HA -0.129 nan 4.420 nan 0.000 0.231 381 P C 0.549 178.051 177.300 0.337 0.000 1.154 381 P CA 1.012 64.139 63.100 0.046 0.000 0.762 381 P CB -0.076 31.551 31.700 -0.123 0.000 0.790 382 W N -1.222 120.323 121.300 0.409 0.000 2.850 382 W HA 0.147 4.806 4.660 -0.001 0.000 0.260 382 W C 1.747 178.346 176.519 0.133 0.000 1.129 382 W CA 0.164 57.654 57.345 0.242 0.000 1.587 382 W CB -0.530 29.057 29.460 0.210 0.000 1.041 382 W HN -0.291 nan 8.180 nan 0.000 0.614 383 I N 1.105 121.838 120.570 0.272 0.000 2.052 383 I HA -0.231 3.939 4.170 -0.001 0.000 0.235 383 I C 1.696 177.786 176.117 -0.045 0.000 1.046 383 I CA 2.041 63.376 61.300 0.058 0.000 1.308 383 I CB -1.842 36.242 38.000 0.139 0.000 1.031 383 I HN -0.065 nan 8.210 nan 0.000 0.395 384 T N -0.611 113.960 114.554 0.028 0.000 2.906 384 T HA 0.372 4.722 4.350 -0.001 0.000 0.320 384 T C 0.519 175.181 174.700 -0.063 0.000 1.088 384 T CA 0.038 62.132 62.100 -0.010 0.000 1.120 384 T CB 0.968 69.849 68.868 0.022 0.000 1.000 384 T HN 0.951 nan 8.240 nan 0.000 0.550 385 A N 2.879 125.651 122.820 -0.080 0.000 4.791 385 A HA -0.156 4.163 4.320 -0.001 0.000 0.251 385 A C 0.190 177.674 177.584 -0.167 0.000 2.352 385 A CA 0.295 52.269 52.037 -0.105 0.000 0.715 385 A CB -2.217 16.724 19.000 -0.097 0.000 0.978 385 A HN 1.636 nan 8.150 nan 0.000 0.307 386 N N 1.010 119.551 118.700 -0.265 0.000 2.452 386 N HA 0.520 5.260 4.740 -0.001 0.000 0.266 386 N C -0.281 175.043 175.510 -0.310 0.000 1.209 386 N CA 0.949 53.819 53.050 -0.300 0.000 0.929 386 N CB 1.319 39.553 38.487 -0.421 0.000 1.063 386 N HN 1.861 nan 8.380 nan 0.000 0.472 387 S N 1.660 117.228 115.700 -0.220 0.000 2.752 387 S HA 0.325 4.795 4.470 -0.001 0.000 0.279 387 S C -0.979 173.545 174.600 -0.127 0.000 0.949 387 S CA -0.274 57.821 58.200 -0.176 0.000 0.916 387 S CB -0.545 62.573 63.200 -0.135 0.000 1.157 387 S HN 1.021 nan 8.310 nan 0.000 0.459 388 S N 0.000 115.638 115.700 -0.104 0.000 2.498 388 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 388 S CA 0.000 58.153 58.200 -0.078 0.000 1.107 388 S CB 0.000 63.169 63.200 -0.051 0.000 0.593 388 S HN 0.000 nan 8.310 nan 0.000 0.517