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 3obv_1_C DATA FIRST_RESID 131 DATA SEQUENCE ESSRSAMMYI QELRSGLRDM HLLSCLESLR VSLNNNPVSW VQTFGAEGLA DATA SEQUENCE SLLDILKRLH DEKEETSGNY DSRNQHEIIR CLKAFMNNKF GIKTMLETEE DATA SEQUENCE GILLLVRAMD PAVPNMMIDA AKLLSALCIL PQPEDMNERV LEAMTERAEM DATA SEQUENCE DEVERFQPLL DGLKSGTSIA LKVGCLQLIN ALITPAEELD FRVHIRSELM DATA SEQUENCE RLGLHQVLQE LREIENEDMK VQLCVFDEQG DEDFFDLKGR LDDIRMEMDD DATA SEQUENCE FGEVFQIILN TVKDSKAEPH FLSILQHLLL VRNDYEARPQ YYKLIEECVS DATA SEQUENCE QIVLHKNGTD PDFKCRHLQI DI 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 131 E HA 0.000 nan 4.350 nan 0.000 0.291 131 E C 0.000 176.648 176.600 0.079 0.000 1.382 131 E CA 0.000 56.368 56.400 -0.054 0.000 0.976 131 E CB 0.000 29.586 29.700 -0.190 0.000 0.812 132 S N 0.371 116.165 115.700 0.157 0.000 2.614 132 S HA 0.113 4.584 4.470 0.002 0.000 0.265 132 S C 1.157 175.985 174.600 0.379 0.000 1.303 132 S CA 0.123 58.449 58.200 0.210 0.000 1.000 132 S CB 1.686 64.967 63.200 0.134 0.000 0.935 132 S HN 0.524 nan 8.310 nan 0.000 0.551 133 S N 0.289 116.138 115.700 0.247 0.000 2.442 133 S HA -0.141 4.330 4.470 0.002 0.000 0.236 133 S C 1.927 176.575 174.600 0.081 0.000 1.007 133 S CA 1.192 59.479 58.200 0.145 0.000 0.965 133 S CB -0.564 62.674 63.200 0.064 0.000 0.773 133 S HN 0.775 nan 8.310 nan 0.000 0.504 134 R N 0.601 121.167 120.500 0.110 0.000 2.090 134 R HA -0.036 4.305 4.340 0.002 0.000 0.228 134 R C 2.487 178.842 176.300 0.091 0.000 1.110 134 R CA 1.555 57.695 56.100 0.067 0.000 0.973 134 R CB -0.388 29.942 30.300 0.050 0.000 0.869 134 R HN 0.626 nan 8.270 nan 0.000 0.440 135 S N 0.062 115.873 115.700 0.186 0.000 2.419 135 S HA -0.088 4.383 4.470 0.002 0.000 0.233 135 S C 2.106 176.895 174.600 0.315 0.000 1.016 135 S CA 0.887 59.202 58.200 0.191 0.000 0.974 135 S CB -0.161 63.188 63.200 0.247 0.000 0.786 135 S HN 0.411 nan 8.310 nan 0.000 0.492 136 A N 2.782 125.771 122.820 0.282 0.000 1.933 136 A HA 0.007 4.328 4.320 0.002 0.000 0.218 136 A C 2.365 179.966 177.584 0.028 0.000 1.175 136 A CA 1.758 53.701 52.037 -0.157 0.000 0.628 136 A CB -0.825 17.517 19.000 -1.097 0.000 0.814 136 A HN 0.848 nan 8.150 nan 0.000 0.444 137 M N -3.047 116.551 119.600 -0.003 0.000 2.541 137 M HA 0.222 4.703 4.480 0.002 0.000 0.252 137 M C 1.578 177.897 176.300 0.032 0.000 1.125 137 M CA 0.899 56.196 55.300 -0.005 0.000 1.091 137 M CB -0.021 32.557 32.600 -0.036 0.000 1.420 137 M HN 0.072 nan 8.290 nan 0.000 0.486 138 M N -0.136 119.491 119.600 0.046 0.000 2.156 138 M HA -0.042 4.439 4.480 0.002 0.000 0.264 138 M C 1.867 178.215 176.300 0.079 0.000 1.067 138 M CA 1.713 57.022 55.300 0.014 0.000 1.131 138 M CB -1.228 31.334 32.600 -0.064 0.000 1.368 138 M HN 0.336 nan 8.290 nan 0.000 0.416 139 Y N 0.845 121.245 120.300 0.166 0.000 2.165 139 Y HA -0.145 4.406 4.550 0.002 0.000 0.286 139 Y C 2.402 178.403 175.900 0.169 0.000 1.155 139 Y CA 1.231 59.467 58.100 0.227 0.000 1.164 139 Y CB -0.923 37.773 38.460 0.392 0.000 0.978 139 Y HN 0.177 nan 8.280 nan 0.000 0.513 140 I N -0.467 120.244 120.570 0.234 0.000 2.361 140 I HA -0.336 3.835 4.170 0.002 0.000 0.251 140 I C 2.449 178.580 176.117 0.023 0.000 1.133 140 I CA 1.536 62.840 61.300 0.006 0.000 1.413 140 I CB -0.364 37.551 38.000 -0.142 0.000 1.073 140 I HN 0.330 nan 8.210 nan 0.000 0.424 141 Q N 0.892 120.723 119.800 0.050 0.000 2.123 141 Q HA -0.144 4.197 4.340 0.002 0.000 0.196 141 Q C 2.023 178.052 176.000 0.049 0.000 0.958 141 Q CA 0.871 56.691 55.803 0.029 0.000 0.841 141 Q CB 0.218 28.965 28.738 0.015 0.000 0.915 141 Q HN 0.513 nan 8.270 nan 0.000 0.455 142 E N 0.711 120.962 120.200 0.085 0.000 2.085 142 E HA -0.215 4.136 4.350 0.002 0.000 0.194 142 E C 2.143 178.800 176.600 0.095 0.000 0.994 142 E CA 1.150 57.606 56.400 0.093 0.000 0.801 142 E CB -0.200 29.582 29.700 0.135 0.000 0.743 142 E HN 0.356 nan 8.360 nan 0.000 0.453 143 L N 0.508 121.802 121.223 0.119 0.000 2.043 143 L HA -0.201 4.140 4.340 0.002 0.000 0.212 143 L C 2.387 179.283 176.870 0.044 0.000 1.075 143 L CA 1.360 56.254 54.840 0.090 0.000 0.752 143 L CB -0.337 41.776 42.059 0.090 0.000 0.891 143 L HN 0.063 nan 8.230 nan 0.000 0.432 144 R N -0.579 119.937 120.500 0.027 0.000 2.310 144 R HA -0.015 4.326 4.340 0.002 0.000 0.202 144 R C 2.192 178.499 176.300 0.012 0.000 0.933 144 R CA 0.705 56.809 56.100 0.007 0.000 1.054 144 R CB 0.019 30.313 30.300 -0.010 0.000 0.985 144 R HN 0.366 nan 8.270 nan 0.000 0.489 145 S N -0.617 115.098 115.700 0.024 0.000 2.527 145 S HA 0.052 4.523 4.470 0.002 0.000 0.222 145 S C 1.301 175.915 174.600 0.022 0.000 0.985 145 S CA 0.492 58.705 58.200 0.021 0.000 0.921 145 S CB 0.445 63.660 63.200 0.025 0.000 0.772 145 S HN 0.410 nan 8.310 nan 0.000 0.529 146 G N 1.191 110.007 108.800 0.027 0.000 2.165 146 G HA2 -0.183 3.778 3.960 0.002 0.000 0.226 146 G HA3 -0.183 3.778 3.960 0.002 0.000 0.226 146 G C -0.157 174.769 174.900 0.044 0.000 1.035 146 G CA 0.016 45.133 45.100 0.028 0.000 0.744 146 G HN 0.537 nan 8.290 nan 0.000 0.501 147 L N -0.194 121.063 121.223 0.056 0.000 2.483 147 L HA 0.462 4.803 4.340 0.002 0.000 0.276 147 L C 1.033 177.955 176.870 0.088 0.000 1.213 147 L CA -0.067 54.825 54.840 0.086 0.000 0.843 147 L CB 0.334 42.455 42.059 0.102 0.000 1.107 147 L HN 0.167 nan 8.230 nan 0.000 0.487 148 R N 1.200 121.771 120.500 0.119 0.000 2.867 148 R HA 0.397 4.738 4.340 0.002 0.000 0.268 148 R C -0.478 175.886 176.300 0.107 0.000 1.014 148 R CA -0.886 55.273 56.100 0.099 0.000 0.946 148 R CB 1.277 31.633 30.300 0.093 0.000 1.208 148 R HN 0.680 nan 8.270 nan 0.000 0.477 149 D N 0.153 120.615 120.400 0.104 0.000 3.287 149 D HA -0.258 4.383 4.640 0.002 0.000 0.177 149 D C 1.488 177.821 176.300 0.055 0.000 1.205 149 D CA 1.464 55.544 54.000 0.133 0.000 1.054 149 D CB -0.447 40.424 40.800 0.118 0.000 0.550 149 D HN 0.382 nan 8.370 nan 0.000 0.595 150 M N -0.208 119.359 119.600 -0.055 0.000 2.460 150 M HA -0.060 4.421 4.480 0.002 0.000 0.263 150 M C 2.041 178.302 176.300 -0.064 0.000 1.071 150 M CA 1.615 56.862 55.300 -0.089 0.000 1.096 150 M CB -1.352 31.154 32.600 -0.157 0.000 1.408 150 M HN 0.370 nan 8.290 nan 0.000 0.463 151 H N -0.733 118.371 119.070 0.056 0.000 2.343 151 H HA -0.066 4.491 4.556 0.002 0.000 0.303 151 H C 1.934 177.297 175.328 0.059 0.000 1.068 151 H CA 0.970 57.049 56.048 0.052 0.000 1.359 151 H CB 0.037 29.827 29.762 0.046 0.000 1.402 151 H HN 0.200 nan 8.280 nan 0.000 0.515 152 L N 0.762 122.088 121.223 0.171 0.000 2.131 152 L HA -0.101 4.240 4.340 0.002 0.000 0.210 152 L C 1.971 178.899 176.870 0.096 0.000 1.092 152 L CA 1.189 56.101 54.840 0.120 0.000 0.759 152 L CB -0.516 41.596 42.059 0.088 0.000 0.903 152 L HN 0.229 nan 8.230 nan 0.000 0.435 153 L N -1.170 120.102 121.223 0.082 0.000 2.072 153 L HA -0.077 4.264 4.340 0.002 0.000 0.205 153 L C 2.607 179.515 176.870 0.062 0.000 1.079 153 L CA 1.963 56.840 54.840 0.060 0.000 0.752 153 L CB -0.884 41.206 42.059 0.050 0.000 0.906 153 L HN 0.383 nan 8.230 nan 0.000 0.436 154 S N -1.822 113.926 115.700 0.081 0.000 2.399 154 S HA -0.226 4.245 4.470 0.002 0.000 0.231 154 S C 2.301 176.964 174.600 0.106 0.000 1.022 154 S CA 1.233 59.485 58.200 0.086 0.000 0.983 154 S CB -0.747 62.517 63.200 0.106 0.000 0.803 154 S HN 0.743 nan 8.310 nan 0.000 0.480 155 C N 1.185 120.563 119.300 0.129 0.000 2.473 155 C HA 0.061 4.522 4.460 0.002 0.000 0.279 155 C C 2.445 177.511 174.990 0.127 0.000 1.250 155 C CA 0.871 59.991 59.018 0.171 0.000 1.713 155 C CB -1.651 26.198 27.740 0.180 0.000 2.066 155 C HN 0.659 nan 8.230 nan 0.000 0.474 156 L N 0.943 122.211 121.223 0.074 0.000 2.021 156 L HA -0.218 4.123 4.340 0.002 0.000 0.215 156 L C 2.775 179.636 176.870 -0.015 0.000 1.074 156 L CA 2.356 57.205 54.840 0.015 0.000 0.760 156 L CB -0.924 41.145 42.059 0.015 0.000 0.889 156 L HN 0.493 nan 8.230 nan 0.000 0.433 157 E N -0.601 119.605 120.200 0.010 0.000 2.110 157 E HA -0.171 4.180 4.350 0.002 0.000 0.193 157 E C 2.370 178.968 176.600 -0.003 0.000 0.988 157 E CA 1.325 57.722 56.400 -0.006 0.000 0.804 157 E CB -0.058 29.645 29.700 0.005 0.000 0.745 157 E HN 0.373 nan 8.360 nan 0.000 0.458 158 S N 0.959 116.687 115.700 0.047 0.000 2.355 158 S HA -0.114 4.357 4.470 0.002 0.000 0.222 158 S C 1.909 176.503 174.600 -0.010 0.000 1.031 158 S CA 0.532 58.790 58.200 0.096 0.000 0.993 158 S CB -0.157 63.194 63.200 0.251 0.000 0.859 158 S HN 0.134 nan 8.310 nan 0.000 0.453 159 L N 2.447 123.550 121.223 -0.200 0.000 2.012 159 L HA -0.079 4.262 4.340 0.002 0.000 0.210 159 L C 2.346 179.029 176.870 -0.312 0.000 1.073 159 L CA 1.827 56.313 54.840 -0.590 0.000 0.748 159 L CB -0.588 41.121 42.059 -0.583 0.000 0.891 159 L HN 0.189 nan 8.230 nan 0.000 0.431 160 R N -0.863 119.533 120.500 -0.172 0.000 2.094 160 R HA -0.175 4.166 4.340 0.002 0.000 0.239 160 R C 2.035 178.266 176.300 -0.116 0.000 1.137 160 R CA 2.389 58.419 56.100 -0.118 0.000 0.943 160 R CB -0.538 29.716 30.300 -0.077 0.000 0.850 160 R HN 0.363 nan 8.270 nan 0.000 0.433 161 V N 0.600 120.454 119.914 -0.101 0.000 2.343 161 V HA -0.223 3.898 4.120 0.002 0.000 0.247 161 V C 2.411 178.420 176.094 -0.142 0.000 1.051 161 V CA 2.074 64.319 62.300 -0.092 0.000 1.036 161 V CB -0.427 31.362 31.823 -0.057 0.000 0.654 161 V HN 0.389 nan 8.190 nan 0.000 0.451 162 S N 0.174 115.762 115.700 -0.187 0.000 2.353 162 S HA -0.164 4.307 4.470 0.002 0.000 0.222 162 S C 1.909 176.270 174.600 -0.397 0.000 1.035 162 S CA 1.700 59.685 58.200 -0.358 0.000 1.025 162 S CB -0.437 62.552 63.200 -0.351 0.000 0.902 162 S HN 0.475 nan 8.310 nan 0.000 0.440 163 L N 1.722 122.812 121.223 -0.221 0.000 2.127 163 L HA -0.129 4.212 4.340 0.002 0.000 0.211 163 L C 1.828 178.657 176.870 -0.068 0.000 1.089 163 L CA 0.869 55.669 54.840 -0.066 0.000 0.757 163 L CB -0.524 41.517 42.059 -0.029 0.000 0.899 163 L HN 0.251 nan 8.230 nan 0.000 0.434 164 N N -0.408 118.236 118.700 -0.095 0.000 2.463 164 N HA -0.044 4.697 4.740 0.002 0.000 0.181 164 N C 1.030 176.490 175.510 -0.083 0.000 1.078 164 N CA 0.707 53.716 53.050 -0.068 0.000 0.902 164 N CB 0.012 38.465 38.487 -0.058 0.000 0.970 164 N HN 0.544 nan 8.380 nan 0.000 0.451 165 N N -0.636 117.983 118.700 -0.134 0.000 2.503 165 N HA 0.090 4.831 4.740 0.002 0.000 0.210 165 N C -0.312 175.100 175.510 -0.164 0.000 1.077 165 N CA -0.357 52.611 53.050 -0.136 0.000 0.855 165 N CB 0.334 38.739 38.487 -0.137 0.000 1.323 165 N HN -0.013 nan 8.380 nan 0.000 0.452 166 N N 2.434 120.972 118.700 -0.270 0.000 2.371 166 N HA 0.145 4.886 4.740 0.002 0.000 0.243 166 N C -2.245 173.229 175.510 -0.061 0.000 1.287 166 N CA -0.510 52.389 53.050 -0.252 0.000 0.911 166 N CB -0.021 38.115 38.487 -0.586 0.000 1.142 166 N HN 0.123 nan 8.380 nan 0.000 0.451 167 P HA 0.175 nan 4.420 nan 0.000 0.279 167 P C 0.695 178.060 177.300 0.109 0.000 1.276 167 P CA -0.476 62.654 63.100 0.050 0.000 0.801 167 P CB 0.884 32.611 31.700 0.046 0.000 1.127 168 V N 0.380 120.333 119.914 0.065 0.000 2.407 168 V HA -0.230 3.891 4.120 0.002 0.000 0.248 168 V C 2.788 178.904 176.094 0.036 0.000 1.055 168 V CA 2.745 65.077 62.300 0.054 0.000 1.049 168 V CB -1.667 30.166 31.823 0.017 0.000 0.662 168 V HN 0.755 nan 8.190 nan 0.000 0.455 169 S N -0.882 114.836 115.700 0.029 0.000 2.392 169 S HA -0.352 4.119 4.470 0.002 0.000 0.232 169 S C 1.660 176.299 174.600 0.065 0.000 1.041 169 S CA 1.947 60.147 58.200 0.000 0.000 1.026 169 S CB -0.967 62.246 63.200 0.022 0.000 0.845 169 S HN 0.732 nan 8.310 nan 0.000 0.465 170 W N 2.174 123.470 121.300 -0.006 0.000 2.354 170 W HA -0.084 4.577 4.660 0.001 0.000 0.315 170 W C 2.289 178.866 176.519 0.097 0.000 1.206 170 W CA 1.583 58.956 57.345 0.047 0.000 1.290 170 W CB -0.638 28.851 29.460 0.049 0.000 1.152 170 W HN 0.117 nan 8.180 nan 0.000 0.489 171 V N 1.307 121.455 119.914 0.389 0.000 2.278 171 V HA -0.425 3.695 4.120 0.002 0.000 0.251 171 V C 2.249 178.476 176.094 0.223 0.000 1.062 171 V CA 2.589 65.067 62.300 0.296 0.000 1.038 171 V CB -1.262 30.679 31.823 0.196 0.000 0.646 171 V HN 0.386 nan 8.190 nan 0.000 0.447 172 Q N -0.756 119.010 119.800 -0.058 0.000 2.291 172 Q HA -0.138 4.203 4.340 0.002 0.000 0.205 172 Q C 2.145 178.088 176.000 -0.094 0.000 0.970 172 Q CA 1.709 57.320 55.803 -0.320 0.000 0.876 172 Q CB -0.492 27.761 28.738 -0.807 0.000 0.935 172 Q HN 0.644 nan 8.270 nan 0.000 0.455 173 T N 1.181 115.671 114.554 -0.107 0.000 2.732 173 T HA -0.127 4.224 4.350 0.002 0.000 0.261 173 T C 1.337 175.979 174.700 -0.095 0.000 1.040 173 T CA 0.919 62.935 62.100 -0.140 0.000 1.145 173 T CB -0.440 68.276 68.868 -0.254 0.000 0.866 173 T HN 0.232 nan 8.240 nan 0.000 0.427 174 F N 2.162 121.928 119.950 -0.307 0.000 2.032 174 F HA -0.027 4.501 4.527 0.001 0.000 0.297 174 F C 1.730 177.571 175.800 0.067 0.000 1.125 174 F CA 1.667 59.572 58.000 -0.158 0.000 1.202 174 F CB -1.078 37.833 39.000 -0.148 0.000 0.958 174 F HN 0.426 nan 8.300 nan 0.000 0.491 175 G N -0.563 108.518 108.800 0.469 0.000 2.606 175 G HA2 -0.295 3.666 3.960 0.002 0.000 0.285 175 G HA3 -0.295 3.666 3.960 0.002 0.000 0.285 175 G C 0.978 176.064 174.900 0.310 0.000 1.311 175 G CA 0.643 46.058 45.100 0.525 0.000 0.922 175 G HN 1.182 nan 8.290 nan 0.000 0.559 176 A N -1.238 121.735 122.820 0.254 0.000 1.986 176 A HA -0.053 4.268 4.320 0.002 0.000 0.220 176 A C 2.193 179.742 177.584 -0.058 0.000 1.171 176 A CA 2.503 54.595 52.037 0.092 0.000 0.640 176 A CB -0.483 18.567 19.000 0.083 0.000 0.811 176 A HN 0.817 nan 8.150 nan 0.000 0.451 177 E N -0.839 119.295 120.200 -0.110 0.000 2.158 177 E HA -0.010 4.341 4.350 0.002 0.000 0.191 177 E C 2.155 178.543 176.600 -0.355 0.000 0.982 177 E CA 0.508 56.797 56.400 -0.186 0.000 0.823 177 E CB -0.299 29.306 29.700 -0.159 0.000 0.766 177 E HN 0.597 nan 8.360 nan 0.000 0.468 178 G N 1.912 110.321 108.800 -0.652 0.000 2.434 178 G HA2 -0.255 3.706 3.960 0.002 0.000 0.214 178 G HA3 -0.255 3.706 3.960 0.002 0.000 0.214 178 G C 1.563 176.085 174.900 -0.630 0.000 1.202 178 G CA 0.660 44.927 45.100 -1.389 0.000 0.788 178 G HN 0.172 nan 8.290 nan 0.000 0.539 179 L N 1.721 122.710 121.223 -0.389 0.000 2.021 179 L HA -0.073 4.268 4.340 0.002 0.000 0.215 179 L C 2.984 179.720 176.870 -0.224 0.000 1.074 179 L CA 2.587 57.205 54.840 -0.370 0.000 0.760 179 L CB -0.909 40.808 42.059 -0.570 0.000 0.889 179 L HN 0.256 nan 8.230 nan 0.000 0.433 180 A N -1.692 121.014 122.820 -0.190 0.000 1.972 180 A HA -0.174 4.147 4.320 0.002 0.000 0.219 180 A C 2.364 179.879 177.584 -0.114 0.000 1.169 180 A CA 1.952 53.913 52.037 -0.127 0.000 0.635 180 A CB -0.835 18.102 19.000 -0.104 0.000 0.810 180 A HN 0.596 nan 8.150 nan 0.000 0.446 181 S N -0.265 115.349 115.700 -0.143 0.000 2.371 181 S HA -0.006 4.465 4.470 0.002 0.000 0.224 181 S C 1.820 176.387 174.600 -0.055 0.000 1.029 181 S CA 1.014 59.155 58.200 -0.099 0.000 0.978 181 S CB -0.401 62.727 63.200 -0.121 0.000 0.833 181 S HN 0.523 nan 8.310 nan 0.000 0.466 182 L N 1.397 122.595 121.223 -0.042 0.000 1.971 182 L HA -0.183 4.158 4.340 0.002 0.000 0.215 182 L C 2.262 179.100 176.870 -0.054 0.000 1.072 182 L CA 1.478 56.306 54.840 -0.021 0.000 0.758 182 L CB -0.800 41.248 42.059 -0.019 0.000 0.889 182 L HN 0.324 nan 8.230 nan 0.000 0.433 183 L N -0.715 120.464 121.223 -0.073 0.000 2.127 183 L HA -0.232 4.109 4.340 0.002 0.000 0.211 183 L C 2.188 179.021 176.870 -0.062 0.000 1.089 183 L CA 0.932 55.731 54.840 -0.067 0.000 0.757 183 L CB -0.771 41.251 42.059 -0.062 0.000 0.899 183 L HN 0.340 nan 8.230 nan 0.000 0.434 184 D N 0.436 120.801 120.400 -0.057 0.000 2.144 184 D HA -0.126 4.515 4.640 0.002 0.000 0.200 184 D C 2.320 178.589 176.300 -0.052 0.000 0.978 184 D CA 1.210 55.182 54.000 -0.047 0.000 0.833 184 D CB 0.084 40.859 40.800 -0.041 0.000 0.961 184 D HN 0.365 nan 8.370 nan 0.000 0.470 185 I N 0.383 120.921 120.570 -0.055 0.000 2.193 185 I HA -0.213 3.958 4.170 0.002 0.000 0.240 185 I C 2.391 178.444 176.117 -0.107 0.000 1.084 185 I CA 0.398 61.663 61.300 -0.059 0.000 1.365 185 I CB -0.210 37.767 38.000 -0.038 0.000 1.064 185 I HN -0.008 nan 8.210 nan 0.000 0.410 186 L N 1.482 122.620 121.223 -0.141 0.000 2.081 186 L HA -0.248 4.093 4.340 0.002 0.000 0.212 186 L C 2.407 179.076 176.870 -0.335 0.000 1.080 186 L CA 1.935 56.607 54.840 -0.280 0.000 0.754 186 L CB -0.716 41.206 42.059 -0.228 0.000 0.893 186 L HN 0.100 nan 8.230 nan 0.000 0.433 187 K N -0.245 120.064 120.400 -0.153 0.000 2.062 187 K HA -0.172 4.149 4.320 0.002 0.000 0.205 187 K C 2.355 178.924 176.600 -0.052 0.000 1.051 187 K CA 1.572 57.818 56.287 -0.068 0.000 0.941 187 K CB -0.350 32.133 32.500 -0.028 0.000 0.719 187 K HN 0.287 nan 8.250 nan 0.000 0.440 188 R N 0.075 120.538 120.500 -0.062 0.000 2.096 188 R HA -0.057 4.284 4.340 0.002 0.000 0.235 188 R C 2.131 178.402 176.300 -0.049 0.000 1.127 188 R CA 1.496 57.571 56.100 -0.042 0.000 0.968 188 R CB -0.264 30.014 30.300 -0.036 0.000 0.861 188 R HN 0.231 nan 8.270 nan 0.000 0.440 189 L N -0.455 120.710 121.223 -0.097 0.000 2.044 189 L HA -0.151 4.190 4.340 0.002 0.000 0.205 189 L C 2.429 179.290 176.870 -0.014 0.000 1.075 189 L CA 1.015 55.801 54.840 -0.091 0.000 0.747 189 L CB -0.653 41.323 42.059 -0.138 0.000 0.903 189 L HN 0.286 nan 8.230 nan 0.000 0.435 190 H N -0.289 118.767 119.070 -0.023 0.000 2.456 190 H HA -0.140 4.417 4.556 0.001 0.000 0.296 190 H C 1.635 176.950 175.328 -0.023 0.000 1.079 190 H CA 1.171 57.205 56.048 -0.023 0.000 1.322 190 H CB -0.269 29.483 29.762 -0.017 0.000 1.388 190 H HN 0.333 nan 8.280 nan 0.000 0.538 191 D N -0.014 120.436 120.400 0.084 0.000 2.249 191 D HA -0.039 4.602 4.640 0.002 0.000 0.205 191 D C 1.837 178.148 176.300 0.018 0.000 0.962 191 D CA 0.549 54.574 54.000 0.041 0.000 0.860 191 D CB 0.138 40.952 40.800 0.022 0.000 0.955 191 D HN 0.498 nan 8.370 nan 0.000 0.505 192 E N 0.162 120.365 120.200 0.006 0.000 2.250 192 E HA -0.034 4.317 4.350 0.002 0.000 0.192 192 E C 1.751 178.343 176.600 -0.014 0.000 0.986 192 E CA 0.187 56.581 56.400 -0.011 0.000 0.849 192 E CB 0.237 29.920 29.700 -0.029 0.000 0.797 192 E HN 0.110 nan 8.360 nan 0.000 0.482 193 K N 1.601 122.000 120.400 -0.001 0.000 2.209 193 K HA -0.179 4.142 4.320 0.002 0.000 0.204 193 K C 1.447 178.044 176.600 -0.004 0.000 1.048 193 K CA 1.231 57.515 56.287 -0.005 0.000 0.940 193 K CB 0.151 32.664 32.500 0.022 0.000 0.729 193 K HN 0.064 nan 8.250 nan 0.000 0.451 194 E N 0.264 120.466 120.200 0.003 0.000 2.285 194 E HA -0.103 4.248 4.350 0.002 0.000 0.194 194 E C 0.861 177.460 176.600 -0.003 0.000 0.997 194 E CA 0.712 57.111 56.400 -0.002 0.000 0.845 194 E CB 0.251 29.952 29.700 0.000 0.000 0.782 194 E HN 0.428 nan 8.360 nan 0.000 0.491 195 E N 0.637 120.835 120.200 -0.003 0.000 2.476 195 E HA -0.003 4.348 4.350 0.002 0.000 0.191 195 E C 0.476 177.074 176.600 -0.003 0.000 1.064 195 E CA 0.385 56.784 56.400 -0.002 0.000 0.866 195 E CB 0.368 30.067 29.700 -0.002 0.000 0.952 195 E HN 0.186 nan 8.360 nan 0.000 0.492 196 T N -4.723 109.827 114.554 -0.005 0.000 2.626 196 T HA 0.444 4.795 4.350 0.002 0.000 0.279 196 T C 0.715 175.416 174.700 0.001 0.000 0.983 196 T CA -0.617 61.481 62.100 -0.003 0.000 1.059 196 T CB 1.770 70.631 68.868 -0.011 0.000 1.396 196 T HN -0.190 nan 8.240 nan 0.000 0.519 197 S N -1.424 114.280 115.700 0.007 0.000 3.056 197 S HA 0.507 4.978 4.470 0.002 0.000 0.255 197 S C 0.631 175.242 174.600 0.018 0.000 1.079 197 S CA 0.189 58.396 58.200 0.012 0.000 0.810 197 S CB 0.387 63.596 63.200 0.015 0.000 0.810 197 S HN 1.182 nan 8.310 nan 0.000 0.477 198 G N 2.081 110.900 108.800 0.030 0.000 2.644 198 G HA2 0.552 4.513 3.960 0.002 0.000 0.300 198 G HA3 0.552 4.513 3.960 0.002 0.000 0.300 198 G C -1.445 173.494 174.900 0.064 0.000 1.395 198 G CA -0.299 44.829 45.100 0.046 0.000 0.964 198 G HN 0.138 nan 8.290 nan 0.000 0.511 199 N N 1.510 120.238 118.700 0.046 0.000 2.623 199 N HA 0.187 4.928 4.740 0.002 0.000 0.256 199 N C 0.695 176.205 175.510 -0.000 0.000 1.045 199 N CA -1.057 51.984 53.050 -0.015 0.000 0.863 199 N CB 0.744 39.200 38.487 -0.052 0.000 1.182 199 N HN 0.575 nan 8.380 nan 0.000 0.523 200 Y N 0.224 120.532 120.300 0.015 0.000 2.616 200 Y HA 0.172 4.722 4.550 0.001 0.000 0.296 200 Y C 1.172 177.086 175.900 0.022 0.000 1.154 200 Y CA -0.023 58.087 58.100 0.016 0.000 1.325 200 Y CB -0.109 38.356 38.460 0.008 0.000 1.007 200 Y HN 0.268 nan 8.280 nan 0.000 0.542 201 D N 1.117 121.302 120.400 -0.358 0.000 2.220 201 D HA -0.224 4.417 4.640 0.002 0.000 0.198 201 D C 2.036 178.312 176.300 -0.039 0.000 1.001 201 D CA 1.670 55.535 54.000 -0.226 0.000 0.875 201 D CB -0.136 40.547 40.800 -0.194 0.000 0.921 201 D HN 0.521 nan 8.370 nan 0.000 0.454 202 S N 0.228 115.935 115.700 0.012 0.000 2.381 202 S HA -0.267 4.204 4.470 0.002 0.000 0.230 202 S C 1.873 176.537 174.600 0.108 0.000 1.052 202 S CA 1.254 59.491 58.200 0.062 0.000 1.068 202 S CB -0.204 63.039 63.200 0.073 0.000 0.918 202 S HN 0.393 nan 8.310 nan 0.000 0.448 203 R N 1.191 121.754 120.500 0.106 0.000 2.083 203 R HA -0.081 4.260 4.340 0.002 0.000 0.237 203 R C 2.181 178.529 176.300 0.079 0.000 1.137 203 R CA 1.573 57.735 56.100 0.103 0.000 0.951 203 R CB -0.517 29.840 30.300 0.094 0.000 0.851 203 R HN 0.379 nan 8.270 nan 0.000 0.434 204 N N 0.894 119.628 118.700 0.057 0.000 2.058 204 N HA -0.167 4.574 4.740 0.002 0.000 0.191 204 N C 1.847 177.376 175.510 0.033 0.000 1.037 204 N CA 1.315 54.386 53.050 0.034 0.000 0.848 204 N CB -0.386 38.108 38.487 0.013 0.000 1.021 204 N HN 0.316 nan 8.380 nan 0.000 0.422 205 Q N -0.114 119.705 119.800 0.031 0.000 2.062 205 Q HA -0.222 4.119 4.340 0.002 0.000 0.209 205 Q C 1.974 178.043 176.000 0.115 0.000 0.996 205 Q CA 1.660 57.483 55.803 0.034 0.000 0.859 205 Q CB -0.386 28.393 28.738 0.070 0.000 0.920 205 Q HN 0.652 nan 8.270 nan 0.000 0.415 206 H N -0.494 118.589 119.070 0.021 0.000 2.423 206 H HA -0.121 4.436 4.556 0.002 0.000 0.297 206 H C 1.964 177.302 175.328 0.017 0.000 1.075 206 H CA 0.870 56.934 56.048 0.027 0.000 1.342 206 H CB 0.458 30.237 29.762 0.028 0.000 1.395 206 H HN 0.129 nan 8.280 nan 0.000 0.530 207 E N 0.950 121.182 120.200 0.054 0.000 2.107 207 E HA -0.099 4.252 4.350 0.002 0.000 0.191 207 E C 2.256 178.857 176.600 0.002 0.000 0.982 207 E CA 0.866 57.249 56.400 -0.028 0.000 0.809 207 E CB -0.185 29.502 29.700 -0.022 0.000 0.756 207 E HN 0.556 nan 8.360 nan 0.000 0.459 208 I N 0.505 121.089 120.570 0.023 0.000 2.208 208 I HA -0.281 3.890 4.170 0.002 0.000 0.245 208 I C 1.832 177.969 176.117 0.035 0.000 1.097 208 I CA 0.720 62.028 61.300 0.013 0.000 1.363 208 I CB -0.426 37.569 38.000 -0.009 0.000 1.051 208 I HN 0.183 nan 8.210 nan 0.000 0.413 209 I N 0.869 121.489 120.570 0.083 0.000 2.226 209 I HA -0.238 3.933 4.170 0.002 0.000 0.245 209 I C 2.639 178.812 176.117 0.093 0.000 1.100 209 I CA 1.546 62.912 61.300 0.110 0.000 1.374 209 I CB -1.294 36.814 38.000 0.180 0.000 1.057 209 I HN 0.282 nan 8.210 nan 0.000 0.413 210 R N -0.136 120.406 120.500 0.070 0.000 2.127 210 R HA -0.167 4.174 4.340 0.002 0.000 0.238 210 R C 2.458 178.765 176.300 0.012 0.000 1.134 210 R CA 1.583 57.694 56.100 0.018 0.000 0.975 210 R CB -0.590 29.677 30.300 -0.056 0.000 0.865 210 R HN 0.372 nan 8.270 nan 0.000 0.447 211 C N 0.688 119.990 119.300 0.005 0.000 2.453 211 C HA -0.017 4.444 4.460 0.002 0.000 0.277 211 C C 2.655 177.678 174.990 0.056 0.000 1.262 211 C CA 0.390 59.406 59.018 -0.004 0.000 1.718 211 C CB -0.863 26.854 27.740 -0.039 0.000 2.031 211 C HN 0.439 nan 8.230 nan 0.000 0.480 212 L N 1.023 122.281 121.223 0.058 0.000 2.043 212 L HA -0.237 4.104 4.340 0.002 0.000 0.212 212 L C 2.681 179.642 176.870 0.152 0.000 1.075 212 L CA 1.786 56.688 54.840 0.103 0.000 0.752 212 L CB -0.877 41.221 42.059 0.065 0.000 0.891 212 L HN 0.455 nan 8.230 nan 0.000 0.432 213 K N 0.451 120.911 120.400 0.100 0.000 1.991 213 K HA -0.241 4.080 4.320 0.002 0.000 0.212 213 K C 2.186 178.837 176.600 0.085 0.000 1.049 213 K CA 1.668 58.005 56.287 0.084 0.000 0.932 213 K CB -0.164 32.372 32.500 0.060 0.000 0.717 213 K HN 0.260 nan 8.250 nan 0.000 0.441 214 A N 0.960 123.824 122.820 0.073 0.000 1.873 214 A HA -0.225 4.096 4.320 0.002 0.000 0.218 214 A C 2.061 179.703 177.584 0.097 0.000 1.193 214 A CA 1.804 53.876 52.037 0.058 0.000 0.629 214 A CB -1.062 17.954 19.000 0.026 0.000 0.826 214 A HN 0.578 nan 8.150 nan 0.000 0.447 215 F N -0.412 119.536 119.950 -0.004 0.000 2.307 215 F HA -0.043 4.485 4.527 0.002 0.000 0.301 215 F C 1.853 177.678 175.800 0.042 0.000 1.076 215 F CA 1.565 59.583 58.000 0.030 0.000 1.383 215 F CB -0.060 38.959 39.000 0.032 0.000 1.055 215 F HN 0.143 nan 8.300 nan 0.000 0.526 216 M N -0.486 119.188 119.600 0.122 0.000 2.404 216 M HA 0.083 4.564 4.480 0.002 0.000 0.271 216 M C 0.733 177.031 176.300 -0.004 0.000 1.128 216 M CA -0.025 55.296 55.300 0.035 0.000 0.982 216 M CB -0.035 32.633 32.600 0.113 0.000 1.445 216 M HN -0.081 nan 8.290 nan 0.000 0.495 217 N N 2.811 121.506 118.700 -0.007 0.000 2.413 217 N HA 0.013 4.754 4.740 0.002 0.000 0.207 217 N C -1.121 174.382 175.510 -0.011 0.000 1.206 217 N CA 0.115 53.165 53.050 -0.001 0.000 0.832 217 N CB -0.176 38.315 38.487 0.007 0.000 1.037 217 N HN 0.516 nan 8.380 nan 0.000 0.467 218 N N -2.755 115.927 118.700 -0.029 0.000 2.710 218 N HA 0.210 4.951 4.740 0.002 0.000 0.257 218 N C 0.038 175.544 175.510 -0.007 0.000 1.327 218 N CA -0.819 52.225 53.050 -0.009 0.000 0.861 218 N CB 1.061 39.551 38.487 0.005 0.000 1.532 218 N HN -0.300 nan 8.380 nan 0.000 0.499 219 K N -0.548 119.866 120.400 0.024 0.000 2.160 219 K HA -0.133 4.188 4.320 0.002 0.000 0.206 219 K C 1.005 177.628 176.600 0.038 0.000 1.047 219 K CA 1.508 57.812 56.287 0.028 0.000 0.930 219 K CB -0.362 32.163 32.500 0.042 0.000 0.720 219 K HN 0.505 nan 8.250 nan 0.000 0.450 220 F N 0.943 120.847 119.950 -0.077 0.000 2.146 220 F HA -0.041 4.487 4.527 0.002 0.000 0.298 220 F C 2.032 177.752 175.800 -0.133 0.000 1.096 220 F CA 1.662 59.609 58.000 -0.088 0.000 1.275 220 F CB -0.664 38.277 39.000 -0.099 0.000 1.008 220 F HN -0.044 nan 8.300 nan 0.000 0.480 221 G N 0.922 109.419 108.800 -0.505 0.000 2.402 221 G HA2 -0.179 3.782 3.960 0.002 0.000 0.216 221 G HA3 -0.179 3.782 3.960 0.002 0.000 0.216 221 G C 1.844 176.592 174.900 -0.253 0.000 1.162 221 G CA 1.042 45.680 45.100 -0.770 0.000 0.777 221 G HN 0.457 nan 8.290 nan 0.000 0.539 222 I N 0.626 121.111 120.570 -0.142 0.000 2.118 222 I HA -0.248 3.923 4.170 0.002 0.000 0.241 222 I C 2.835 178.913 176.117 -0.065 0.000 1.070 222 I CA 1.585 62.857 61.300 -0.046 0.000 1.327 222 I CB -0.198 37.787 38.000 -0.025 0.000 1.034 222 I HN 0.134 nan 8.210 nan 0.000 0.405 223 K N 0.047 120.380 120.400 -0.111 0.000 2.103 223 K HA -0.146 4.175 4.320 0.002 0.000 0.207 223 K C 2.061 178.591 176.600 -0.117 0.000 1.048 223 K CA 1.925 58.160 56.287 -0.088 0.000 0.930 223 K CB -0.342 32.122 32.500 -0.060 0.000 0.716 223 K HN 0.369 nan 8.250 nan 0.000 0.444 224 T N 1.281 115.688 114.554 -0.245 0.000 2.812 224 T HA -0.137 4.214 4.350 0.002 0.000 0.264 224 T C 1.730 176.415 174.700 -0.025 0.000 1.042 224 T CA 1.227 63.208 62.100 -0.199 0.000 1.140 224 T CB -0.140 68.497 68.868 -0.385 0.000 0.870 224 T HN 0.145 nan 8.240 nan 0.000 0.445 225 M N 1.742 121.368 119.600 0.044 0.000 2.065 225 M HA 0.006 4.487 4.480 0.002 0.000 0.259 225 M C 1.867 178.177 176.300 0.017 0.000 1.071 225 M CA 1.667 57.001 55.300 0.057 0.000 1.109 225 M CB -0.974 31.683 32.600 0.096 0.000 1.313 225 M HN 0.176 nan 8.290 nan 0.000 0.408 226 L N -0.465 120.762 121.223 0.008 0.000 2.261 226 L HA -0.207 4.134 4.340 0.002 0.000 0.216 226 L C 2.035 178.906 176.870 0.001 0.000 1.114 226 L CA 1.280 56.123 54.840 0.005 0.000 0.777 226 L CB -1.094 40.966 42.059 0.002 0.000 0.910 226 L HN 0.452 nan 8.230 nan 0.000 0.440 227 E N -0.187 120.009 120.200 -0.006 0.000 2.358 227 E HA -0.066 4.285 4.350 0.002 0.000 0.195 227 E C 1.056 177.654 176.600 -0.003 0.000 1.010 227 E CA 0.643 57.041 56.400 -0.003 0.000 0.856 227 E CB 0.048 29.745 29.700 -0.005 0.000 0.795 227 E HN 0.565 nan 8.360 nan 0.000 0.504 228 T N -1.589 112.962 114.554 -0.005 0.000 2.766 228 T HA 0.080 4.431 4.350 0.002 0.000 0.295 228 T C 0.912 175.609 174.700 -0.004 0.000 1.024 228 T CA -0.373 61.721 62.100 -0.009 0.000 1.018 228 T CB 1.505 70.363 68.868 -0.016 0.000 1.002 228 T HN -0.063 nan 8.240 nan 0.000 0.532 229 E N -0.453 119.743 120.200 -0.006 0.000 2.340 229 E HA 0.019 4.370 4.350 0.002 0.000 0.194 229 E C 1.252 177.853 176.600 0.001 0.000 0.996 229 E CA 0.284 56.682 56.400 -0.003 0.000 0.869 229 E CB 0.307 30.005 29.700 -0.004 0.000 0.835 229 E HN 0.681 nan 8.360 nan 0.000 0.493 230 E N -1.400 118.800 120.200 -0.000 0.000 2.743 230 E HA 0.091 4.442 4.350 0.002 0.000 0.222 230 E C 1.262 177.869 176.600 0.012 0.000 0.959 230 E CA 0.055 56.459 56.400 0.006 0.000 1.198 230 E CB 1.335 31.038 29.700 0.005 0.000 1.100 230 E HN 0.195 nan 8.360 nan 0.000 0.518 231 G N 1.721 110.525 108.800 0.006 0.000 2.404 231 G HA2 -0.169 3.792 3.960 0.002 0.000 0.215 231 G HA3 -0.169 3.792 3.960 0.002 0.000 0.215 231 G C 1.631 176.545 174.900 0.024 0.000 1.174 231 G CA 0.328 45.433 45.100 0.009 0.000 0.780 231 G HN 0.104 nan 8.290 nan 0.000 0.537 232 I N 0.133 120.717 120.570 0.024 0.000 2.226 232 I HA -0.109 4.062 4.170 0.002 0.000 0.245 232 I C 2.584 178.720 176.117 0.032 0.000 1.100 232 I CA 0.470 61.788 61.300 0.030 0.000 1.374 232 I CB -0.222 37.795 38.000 0.028 0.000 1.057 232 I HN 0.145 nan 8.210 nan 0.000 0.413 233 L N 1.102 122.341 121.223 0.027 0.000 2.042 233 L HA -0.212 4.129 4.340 0.002 0.000 0.210 233 L C 2.302 179.197 176.870 0.041 0.000 1.076 233 L CA 1.924 56.779 54.840 0.026 0.000 0.749 233 L CB -0.671 41.400 42.059 0.020 0.000 0.893 233 L HN 0.142 nan 8.230 nan 0.000 0.432 234 L N -1.689 119.574 121.223 0.067 0.000 2.083 234 L HA -0.223 4.118 4.340 0.002 0.000 0.209 234 L C 2.497 179.449 176.870 0.137 0.000 1.083 234 L CA 0.505 55.427 54.840 0.136 0.000 0.752 234 L CB -0.692 41.437 42.059 0.116 0.000 0.899 234 L HN 0.281 nan 8.230 nan 0.000 0.433 235 L N -0.384 120.889 121.223 0.083 0.000 1.990 235 L HA -0.232 4.109 4.340 0.002 0.000 0.213 235 L C 2.660 179.555 176.870 0.041 0.000 1.072 235 L CA 1.744 56.626 54.840 0.069 0.000 0.755 235 L CB -1.004 41.087 42.059 0.054 0.000 0.889 235 L HN 0.099 nan 8.230 nan 0.000 0.432 236 V N 0.191 120.120 119.914 0.024 0.000 2.282 236 V HA -0.320 3.801 4.120 0.002 0.000 0.249 236 V C 2.581 178.646 176.094 -0.049 0.000 1.057 236 V CA 1.849 64.149 62.300 -0.001 0.000 1.032 236 V CB -0.618 31.204 31.823 -0.000 0.000 0.645 236 V HN 0.489 nan 8.190 nan 0.000 0.447 237 R N 0.313 120.757 120.500 -0.093 0.000 2.285 237 R HA 0.015 4.356 4.340 0.002 0.000 0.213 237 R C 1.999 178.071 176.300 -0.381 0.000 1.068 237 R CA 0.992 56.935 56.100 -0.260 0.000 1.004 237 R CB -0.424 29.654 30.300 -0.369 0.000 0.873 237 R HN 0.535 nan 8.270 nan 0.000 0.467 238 A N 0.797 123.519 122.820 -0.164 0.000 2.238 238 A HA 0.101 4.422 4.320 0.002 0.000 0.208 238 A C 1.009 178.552 177.584 -0.068 0.000 1.177 238 A CA 0.150 52.150 52.037 -0.062 0.000 0.804 238 A CB 0.035 19.077 19.000 0.070 0.000 0.823 238 A HN 0.120 nan 8.150 nan 0.000 0.482 239 M N 1.766 121.324 119.600 -0.070 0.000 2.725 239 M HA 0.156 4.637 4.480 0.002 0.000 0.322 239 M C -0.936 175.328 176.300 -0.060 0.000 1.393 239 M CA -0.017 55.253 55.300 -0.049 0.000 1.452 239 M CB -0.121 32.467 32.600 -0.022 0.000 1.242 239 M HN 0.137 nan 8.290 nan 0.000 0.487 240 D N 4.516 124.878 120.400 -0.064 0.000 2.471 240 D HA 0.342 4.983 4.640 0.002 0.000 0.245 240 D C -2.178 174.095 176.300 -0.046 0.000 1.116 240 D CA -2.000 51.966 54.000 -0.058 0.000 0.853 240 D CB 2.228 42.990 40.800 -0.064 0.000 1.123 240 D HN 0.102 nan 8.370 nan 0.000 0.540 241 P HA 0.007 nan 4.420 nan 0.000 0.225 241 P C 0.937 178.220 177.300 -0.028 0.000 1.148 241 P CA 0.643 63.725 63.100 -0.030 0.000 0.779 241 P CB 0.272 31.959 31.700 -0.022 0.000 0.780 242 A N -0.728 122.076 122.820 -0.026 0.000 2.119 242 A HA -0.002 4.319 4.320 0.002 0.000 0.217 242 A C 1.163 178.735 177.584 -0.021 0.000 1.153 242 A CA 0.961 52.986 52.037 -0.019 0.000 0.692 242 A CB -0.703 18.288 19.000 -0.015 0.000 0.799 242 A HN 0.107 nan 8.150 nan 0.000 0.458 243 V N 1.385 121.277 119.914 -0.036 0.000 2.294 243 V HA 0.152 4.273 4.120 0.002 0.000 0.258 243 V C -1.684 174.363 176.094 -0.078 0.000 1.080 243 V CA -0.914 61.356 62.300 -0.050 0.000 1.128 243 V CB 0.652 32.436 31.823 -0.066 0.000 1.323 243 V HN 0.267 nan 8.190 nan 0.000 0.498 244 P HA -0.193 nan 4.420 nan 0.000 0.216 244 P C 1.165 178.426 177.300 -0.065 0.000 1.153 244 P CA 1.559 64.631 63.100 -0.047 0.000 0.858 244 P CB 0.274 31.960 31.700 -0.023 0.000 0.789 245 N N -0.963 117.698 118.700 -0.065 0.000 2.331 245 N HA -0.052 4.689 4.740 0.002 0.000 0.180 245 N C 1.957 177.324 175.510 -0.238 0.000 1.019 245 N CA 0.543 53.567 53.050 -0.044 0.000 0.881 245 N CB -0.285 38.256 38.487 0.090 0.000 0.972 245 N HN 0.178 nan 8.380 nan 0.000 0.435 246 M N 0.628 119.914 119.600 -0.523 0.000 2.156 246 M HA -0.074 4.406 4.480 0.002 0.000 0.264 246 M C 2.279 178.434 176.300 -0.242 0.000 1.067 246 M CA 1.182 56.058 55.300 -0.707 0.000 1.131 246 M CB 0.076 32.286 32.600 -0.649 0.000 1.368 246 M HN 0.085 nan 8.290 nan 0.000 0.416 247 M N 0.488 119.997 119.600 -0.152 0.000 2.117 247 M HA -0.192 4.289 4.480 0.002 0.000 0.262 247 M C 1.873 178.147 176.300 -0.043 0.000 1.065 247 M CA 1.704 56.959 55.300 -0.074 0.000 1.114 247 M CB -0.258 32.308 32.600 -0.056 0.000 1.361 247 M HN 0.351 nan 8.290 nan 0.000 0.408 248 I N 0.719 121.264 120.570 -0.043 0.000 2.113 248 I HA -0.398 3.773 4.170 0.002 0.000 0.242 248 I C 1.813 177.936 176.117 0.010 0.000 1.064 248 I CA 1.762 63.056 61.300 -0.011 0.000 1.320 248 I CB -0.758 37.242 38.000 -0.000 0.000 1.028 248 I HN 0.357 nan 8.210 nan 0.000 0.406 249 D N 0.744 121.157 120.400 0.021 0.000 2.144 249 D HA -0.100 4.541 4.640 0.002 0.000 0.200 249 D C 2.186 178.517 176.300 0.051 0.000 0.978 249 D CA 1.478 55.516 54.000 0.064 0.000 0.833 249 D CB -0.185 40.705 40.800 0.150 0.000 0.961 249 D HN 0.371 nan 8.370 nan 0.000 0.470 250 A N 0.862 123.699 122.820 0.029 0.000 1.968 250 A HA 0.071 4.392 4.320 0.002 0.000 0.217 250 A C 2.255 179.859 177.584 0.033 0.000 1.169 250 A CA 1.737 53.796 52.037 0.036 0.000 0.638 250 A CB -0.422 18.594 19.000 0.026 0.000 0.812 250 A HN 0.222 nan 8.150 nan 0.000 0.446 251 A N -0.138 122.696 122.820 0.023 0.000 1.929 251 A HA -0.062 4.259 4.320 0.002 0.000 0.216 251 A C 2.064 179.668 177.584 0.033 0.000 1.176 251 A CA 1.533 53.587 52.037 0.028 0.000 0.628 251 A CB -0.344 18.668 19.000 0.018 0.000 0.816 251 A HN 0.498 nan 8.150 nan 0.000 0.444 252 K N -0.250 120.169 120.400 0.032 0.000 2.032 252 K HA -0.115 4.206 4.320 0.002 0.000 0.209 252 K C 1.843 178.466 176.600 0.039 0.000 1.048 252 K CA 1.577 57.885 56.287 0.034 0.000 0.927 252 K CB -0.417 32.104 32.500 0.035 0.000 0.712 252 K HN 0.480 nan 8.250 nan 0.000 0.441 253 L N 0.731 121.981 121.223 0.044 0.000 2.005 253 L HA -0.197 4.143 4.340 0.002 0.000 0.207 253 L C 2.373 179.270 176.870 0.046 0.000 1.072 253 L CA 1.063 55.931 54.840 0.048 0.000 0.744 253 L CB -0.579 41.514 42.059 0.056 0.000 0.895 253 L HN 0.159 nan 8.230 nan 0.000 0.433 254 L N -0.596 120.655 121.223 0.047 0.000 2.051 254 L HA -0.273 4.068 4.340 0.002 0.000 0.214 254 L C 2.720 179.621 176.870 0.051 0.000 1.076 254 L CA 1.458 56.328 54.840 0.050 0.000 0.758 254 L CB -0.648 41.443 42.059 0.053 0.000 0.890 254 L HN 0.216 nan 8.230 nan 0.000 0.433 255 S N -0.394 115.335 115.700 0.048 0.000 2.368 255 S HA -0.134 4.337 4.470 0.002 0.000 0.224 255 S C 2.238 176.863 174.600 0.041 0.000 1.029 255 S CA 1.026 59.255 58.200 0.047 0.000 0.988 255 S CB -0.375 62.850 63.200 0.041 0.000 0.838 255 S HN 0.500 nan 8.310 nan 0.000 0.462 256 A N 2.062 124.904 122.820 0.037 0.000 1.892 256 A HA -0.107 4.214 4.320 0.002 0.000 0.218 256 A C 2.108 179.711 177.584 0.032 0.000 1.188 256 A CA 1.430 53.486 52.037 0.033 0.000 0.631 256 A CB -0.975 18.045 19.000 0.032 0.000 0.822 256 A HN 0.464 nan 8.150 nan 0.000 0.447 257 L N -0.771 120.473 121.223 0.035 0.000 2.081 257 L HA -0.300 4.041 4.340 0.002 0.000 0.212 257 L C 2.759 179.648 176.870 0.031 0.000 1.080 257 L CA 1.545 56.404 54.840 0.032 0.000 0.754 257 L CB -0.997 41.084 42.059 0.036 0.000 0.893 257 L HN 0.517 nan 8.230 nan 0.000 0.433 258 C N -0.231 119.092 119.300 0.039 0.000 2.429 258 C HA -0.125 4.336 4.460 0.002 0.000 0.277 258 C C 2.667 177.676 174.990 0.031 0.000 1.262 258 C CA 0.043 59.086 59.018 0.041 0.000 1.733 258 C CB -0.635 27.141 27.740 0.059 0.000 2.010 258 C HN 0.429 nan 8.230 nan 0.000 0.483 259 I N 1.082 121.670 120.570 0.030 0.000 2.700 259 I HA -0.034 4.137 4.170 0.002 0.000 0.261 259 I C 1.131 177.258 176.117 0.017 0.000 1.219 259 I CA 0.950 62.264 61.300 0.024 0.000 1.463 259 I CB -1.270 36.744 38.000 0.025 0.000 1.092 259 I HN 0.324 nan 8.210 nan 0.000 0.452 260 L N 2.187 123.419 121.223 0.015 0.000 2.453 260 L HA 0.006 4.347 4.340 0.002 0.000 0.272 260 L C -0.708 176.166 176.870 0.006 0.000 1.182 260 L CA -0.912 53.934 54.840 0.011 0.000 0.858 260 L CB -0.151 41.915 42.059 0.011 0.000 1.120 260 L HN -0.010 nan 8.230 nan 0.000 0.474 261 P HA -0.067 nan 4.420 nan 0.000 0.217 261 P C -0.382 176.918 177.300 -0.001 0.000 1.151 261 P CA 1.135 64.236 63.100 0.001 0.000 0.828 261 P CB 0.333 32.035 31.700 0.003 0.000 0.788 262 Q N -0.495 119.306 119.800 0.002 0.000 2.347 262 Q HA 0.423 4.764 4.340 0.002 0.000 0.271 262 Q C -2.606 173.395 176.000 0.002 0.000 1.064 262 Q CA -2.108 53.695 55.803 0.001 0.000 0.800 262 Q CB 1.571 30.311 28.738 0.003 0.000 1.304 262 Q HN 0.057 nan 8.270 nan 0.000 0.438 263 P HA 0.206 nan 4.420 nan 0.000 0.279 263 P C -0.619 176.676 177.300 -0.008 0.000 1.282 263 P CA -0.541 62.557 63.100 -0.003 0.000 0.788 263 P CB 0.774 32.473 31.700 -0.003 0.000 1.139 264 E N 0.478 120.670 120.200 -0.013 0.000 2.384 264 E HA 0.044 4.395 4.350 0.002 0.000 0.266 264 E C -0.467 176.115 176.600 -0.030 0.000 1.012 264 E CA 0.161 56.547 56.400 -0.023 0.000 0.901 264 E CB -0.330 29.355 29.700 -0.025 0.000 0.967 264 E HN 0.350 nan 8.360 nan 0.000 0.435 265 D N 2.887 123.261 120.400 -0.043 0.000 2.739 265 D HA -0.188 4.453 4.640 0.002 0.000 0.240 265 D C 0.669 176.948 176.300 -0.034 0.000 1.114 265 D CA 0.326 54.288 54.000 -0.063 0.000 0.695 265 D CB -0.465 40.286 40.800 -0.082 0.000 1.078 265 D HN 0.487 nan 8.370 nan 0.000 0.434 266 M N 0.544 120.134 119.600 -0.016 0.000 2.117 266 M HA -0.142 4.339 4.480 0.002 0.000 0.262 266 M C 2.272 178.584 176.300 0.020 0.000 1.065 266 M CA 1.651 56.954 55.300 0.005 0.000 1.114 266 M CB -0.807 31.800 32.600 0.012 0.000 1.361 266 M HN 0.396 nan 8.290 nan 0.000 0.408 267 N N 1.019 119.731 118.700 0.020 0.000 2.060 267 N HA -0.247 4.494 4.740 0.002 0.000 0.195 267 N C 1.252 176.813 175.510 0.084 0.000 1.028 267 N CA 2.004 55.091 53.050 0.061 0.000 0.861 267 N CB -0.970 37.557 38.487 0.068 0.000 1.029 267 N HN 0.549 nan 8.380 nan 0.000 0.428 268 E N 0.061 120.275 120.200 0.024 0.000 2.208 268 E HA -0.098 4.253 4.350 0.002 0.000 0.193 268 E C 2.160 178.798 176.600 0.062 0.000 0.988 268 E CA 0.337 56.771 56.400 0.057 0.000 0.828 268 E CB -0.060 29.622 29.700 -0.031 0.000 0.763 268 E HN 0.491 nan 8.360 nan 0.000 0.478 269 R N 1.216 121.738 120.500 0.037 0.000 2.073 269 R HA -0.083 4.258 4.340 0.002 0.000 0.229 269 R C 2.319 178.647 176.300 0.047 0.000 1.120 269 R CA 0.791 56.912 56.100 0.035 0.000 0.967 269 R CB -0.073 30.239 30.300 0.021 0.000 0.862 269 R HN -0.007 nan 8.270 nan 0.000 0.436 270 V N 1.778 121.727 119.914 0.059 0.000 2.287 270 V HA -0.275 3.846 4.120 0.002 0.000 0.248 270 V C 2.348 178.488 176.094 0.077 0.000 1.053 270 V CA 1.726 64.067 62.300 0.067 0.000 1.027 270 V CB -0.547 31.324 31.823 0.080 0.000 0.646 270 V HN 0.348 nan 8.190 nan 0.000 0.447 271 L N 0.449 121.737 121.223 0.108 0.000 2.046 271 L HA -0.165 4.176 4.340 0.002 0.000 0.208 271 L C 2.418 179.316 176.870 0.047 0.000 1.077 271 L CA 2.356 57.262 54.840 0.109 0.000 0.747 271 L CB -0.778 41.400 42.059 0.199 0.000 0.896 271 L HN 0.413 nan 8.230 nan 0.000 0.432 272 E N -0.174 120.058 120.200 0.052 0.000 2.118 272 E HA -0.217 4.134 4.350 0.002 0.000 0.195 272 E C 2.056 178.661 176.600 0.008 0.000 0.992 272 E CA 1.623 58.039 56.400 0.027 0.000 0.804 272 E CB -0.331 29.386 29.700 0.029 0.000 0.741 272 E HN 0.574 nan 8.360 nan 0.000 0.458 273 A N 0.136 122.965 122.820 0.014 0.000 1.873 273 A HA -0.120 4.201 4.320 0.002 0.000 0.215 273 A C 2.288 179.866 177.584 -0.011 0.000 1.186 273 A CA 1.671 53.711 52.037 0.006 0.000 0.616 273 A CB -0.522 18.488 19.000 0.017 0.000 0.823 273 A HN 0.344 nan 8.150 nan 0.000 0.442 274 M N -0.552 119.040 119.600 -0.013 0.000 2.149 274 M HA -0.147 4.334 4.480 0.002 0.000 0.261 274 M C 2.177 178.423 176.300 -0.091 0.000 1.064 274 M CA 1.952 57.225 55.300 -0.044 0.000 1.102 274 M CB -0.757 31.818 32.600 -0.042 0.000 1.369 274 M HN 0.440 nan 8.290 nan 0.000 0.408 275 T N -0.217 114.283 114.554 -0.090 0.000 2.737 275 T HA -0.186 4.165 4.350 0.002 0.000 0.265 275 T C 1.658 176.322 174.700 -0.059 0.000 1.038 275 T CA 1.574 63.618 62.100 -0.093 0.000 1.144 275 T CB -0.263 68.566 68.868 -0.064 0.000 0.866 275 T HN 0.494 nan 8.240 nan 0.000 0.434 276 E N 1.036 121.215 120.200 -0.036 0.000 2.110 276 E HA -0.198 4.153 4.350 0.002 0.000 0.193 276 E C 2.427 179.009 176.600 -0.030 0.000 0.988 276 E CA 0.870 57.255 56.400 -0.026 0.000 0.804 276 E CB -0.057 29.635 29.700 -0.014 0.000 0.745 276 E HN 0.341 nan 8.360 nan 0.000 0.458 277 R N 0.272 120.751 120.500 -0.035 0.000 2.091 277 R HA -0.167 4.174 4.340 0.002 0.000 0.238 277 R C 2.197 178.469 176.300 -0.045 0.000 1.136 277 R CA 1.412 57.488 56.100 -0.040 0.000 0.959 277 R CB -0.362 29.910 30.300 -0.047 0.000 0.856 277 R HN 0.196 nan 8.270 nan 0.000 0.437 278 A N 1.266 124.052 122.820 -0.057 0.000 1.902 278 A HA -0.186 4.135 4.320 0.002 0.000 0.217 278 A C 1.933 179.490 177.584 -0.046 0.000 1.181 278 A CA 1.704 53.705 52.037 -0.061 0.000 0.623 278 A CB -0.468 18.478 19.000 -0.091 0.000 0.818 278 A HN 0.564 nan 8.150 nan 0.000 0.443 279 E N -0.272 119.903 120.200 -0.041 0.000 2.110 279 E HA -0.222 4.129 4.350 0.002 0.000 0.193 279 E C 2.191 178.777 176.600 -0.023 0.000 0.988 279 E CA 1.592 57.975 56.400 -0.029 0.000 0.804 279 E CB -0.389 29.297 29.700 -0.024 0.000 0.745 279 E HN 0.921 nan 8.360 nan 0.000 0.458 280 M N 0.501 120.087 119.600 -0.024 0.000 2.081 280 M HA -0.066 4.415 4.480 0.002 0.000 0.261 280 M C 1.190 177.478 176.300 -0.021 0.000 1.075 280 M CA 1.578 56.866 55.300 -0.019 0.000 1.133 280 M CB -0.368 32.222 32.600 -0.017 0.000 1.330 280 M HN -0.227 nan 8.290 nan 0.000 0.414 281 D N 0.995 121.379 120.400 -0.027 0.000 2.310 281 D HA -0.063 4.578 4.640 0.002 0.000 0.212 281 D C -0.158 176.128 176.300 -0.023 0.000 0.965 281 D CA 0.820 54.804 54.000 -0.026 0.000 0.879 281 D CB -0.366 40.414 40.800 -0.033 0.000 0.921 281 D HN 0.591 nan 8.370 nan 0.000 0.510 282 E N -0.635 119.551 120.200 -0.024 0.000 2.302 282 E HA -0.143 4.208 4.350 0.002 0.000 0.186 282 E C -1.065 175.522 176.600 -0.021 0.000 1.444 282 E CA -0.130 56.258 56.400 -0.021 0.000 0.671 282 E CB -1.068 28.623 29.700 -0.015 0.000 1.122 282 E HN 0.036 nan 8.360 nan 0.000 0.366 283 V N 0.376 120.274 119.914 -0.028 0.000 3.232 283 V HA 0.218 4.339 4.120 0.002 0.000 0.303 283 V C 0.044 176.116 176.094 -0.037 0.000 1.311 283 V CA -1.069 61.216 62.300 -0.026 0.000 1.061 283 V CB 2.145 33.954 31.823 -0.023 0.000 1.085 283 V HN 0.176 nan 8.190 nan 0.000 0.447 284 E N 1.846 122.028 120.200 -0.029 0.000 2.415 284 E HA 0.050 4.401 4.350 0.002 0.000 0.263 284 E C 1.059 177.613 176.600 -0.076 0.000 0.995 284 E CA -0.106 56.268 56.400 -0.043 0.000 0.915 284 E CB 0.746 30.443 29.700 -0.004 0.000 0.951 284 E HN 0.673 nan 8.360 nan 0.000 0.449 285 R N 2.025 122.422 120.500 -0.173 0.000 2.200 285 R HA -0.118 4.223 4.340 0.002 0.000 0.234 285 R C 0.731 176.880 176.300 -0.251 0.000 1.127 285 R CA 1.285 57.227 56.100 -0.263 0.000 0.989 285 R CB -0.106 29.945 30.300 -0.414 0.000 0.869 285 R HN 0.257 nan 8.270 nan 0.000 0.459 286 F N 0.734 120.675 119.950 -0.015 0.000 2.664 286 F HA 0.245 4.773 4.527 0.002 0.000 0.303 286 F C 2.017 177.804 175.800 -0.021 0.000 1.092 286 F CA -0.646 57.344 58.000 -0.017 0.000 1.305 286 F CB 0.136 39.124 39.000 -0.020 0.000 1.054 286 F HN -0.019 nan 8.300 nan 0.000 0.565 287 Q N 1.637 121.509 119.800 0.119 0.000 2.002 287 Q HA -0.138 4.203 4.340 0.002 0.000 0.204 287 Q C -0.689 175.342 176.000 0.051 0.000 0.988 287 Q CA 2.340 58.181 55.803 0.063 0.000 0.843 287 Q CB -1.437 27.315 28.738 0.023 0.000 0.908 287 Q HN 0.142 nan 8.270 nan 0.000 0.420 288 P HA -0.146 nan 4.420 nan 0.000 0.216 288 P C 0.938 178.256 177.300 0.029 0.000 1.150 288 P CA 1.202 64.316 63.100 0.023 0.000 0.837 288 P CB -0.092 31.616 31.700 0.014 0.000 0.786 289 L N -1.837 119.424 121.223 0.063 0.000 2.046 289 L HA -0.169 4.172 4.340 0.002 0.000 0.208 289 L C 2.403 179.270 176.870 -0.006 0.000 1.077 289 L CA 1.293 56.152 54.840 0.032 0.000 0.747 289 L CB -0.956 41.130 42.059 0.044 0.000 0.896 289 L HN -0.031 nan 8.230 nan 0.000 0.432 290 L N -0.564 120.664 121.223 0.008 0.000 2.093 290 L HA -0.198 4.143 4.340 0.002 0.000 0.208 290 L C 2.193 179.051 176.870 -0.019 0.000 1.085 290 L CA 1.025 55.854 54.840 -0.018 0.000 0.755 290 L CB -0.555 41.501 42.059 -0.004 0.000 0.904 290 L HN 0.210 nan 8.230 nan 0.000 0.435 291 D N 0.095 120.491 120.400 -0.006 0.000 2.158 291 D HA -0.172 4.469 4.640 0.002 0.000 0.197 291 D C 2.124 178.413 176.300 -0.019 0.000 0.995 291 D CA 1.530 55.523 54.000 -0.011 0.000 0.846 291 D CB -0.431 40.364 40.800 -0.008 0.000 0.941 291 D HN 0.364 nan 8.370 nan 0.000 0.456 292 G N -0.337 108.451 108.800 -0.020 0.000 2.598 292 G HA2 -0.076 3.885 3.960 0.002 0.000 0.215 292 G HA3 -0.076 3.885 3.960 0.002 0.000 0.215 292 G C 1.446 176.324 174.900 -0.035 0.000 1.131 292 G CA 0.143 45.227 45.100 -0.026 0.000 0.785 292 G HN 0.264 nan 8.290 nan 0.000 0.539 293 L N -0.710 120.487 121.223 -0.043 0.000 2.556 293 L HA 0.274 4.615 4.340 0.002 0.000 0.226 293 L C 1.141 177.981 176.870 -0.050 0.000 1.089 293 L CA -0.115 54.690 54.840 -0.057 0.000 0.864 293 L CB 0.186 42.195 42.059 -0.083 0.000 1.067 293 L HN -0.039 nan 8.230 nan 0.000 0.477 294 K N 0.475 120.852 120.400 -0.038 0.000 2.494 294 K HA -0.060 4.261 4.320 0.002 0.000 0.273 294 K C 1.587 178.169 176.600 -0.029 0.000 0.970 294 K CA 0.534 56.802 56.287 -0.032 0.000 0.963 294 K CB 0.663 33.149 32.500 -0.023 0.000 0.913 294 K HN 0.078 nan 8.250 nan 0.000 0.502 295 S N 1.489 117.173 115.700 -0.027 0.000 2.392 295 S HA -0.202 4.269 4.470 0.002 0.000 0.232 295 S C 2.018 176.606 174.600 -0.020 0.000 1.041 295 S CA 1.534 59.719 58.200 -0.024 0.000 1.026 295 S CB -0.779 62.408 63.200 -0.021 0.000 0.845 295 S HN 0.817 nan 8.310 nan 0.000 0.465 296 G N 1.870 110.659 108.800 -0.018 0.000 2.432 296 G HA2 0.015 3.976 3.960 0.002 0.000 0.219 296 G HA3 0.015 3.976 3.960 0.002 0.000 0.219 296 G C 0.925 175.816 174.900 -0.015 0.000 1.135 296 G CA 1.157 46.248 45.100 -0.014 0.000 0.767 296 G HN 0.859 nan 8.290 nan 0.000 0.550 297 T N -0.605 113.938 114.554 -0.018 0.000 2.813 297 T HA 0.445 4.796 4.350 0.002 0.000 0.297 297 T C 0.732 175.422 174.700 -0.017 0.000 1.036 297 T CA 0.086 62.175 62.100 -0.018 0.000 1.044 297 T CB 1.376 70.231 68.868 -0.022 0.000 0.993 297 T HN 0.396 nan 8.240 nan 0.000 0.535 298 S N 1.166 116.857 115.700 -0.015 0.000 2.585 298 S HA 0.202 4.673 4.470 0.002 0.000 0.273 298 S C 1.416 176.006 174.600 -0.016 0.000 1.339 298 S CA -0.853 57.340 58.200 -0.013 0.000 1.028 298 S CB -0.099 63.097 63.200 -0.008 0.000 0.906 298 S HN 0.650 nan 8.310 nan 0.000 0.528 299 I N 1.674 122.235 120.570 -0.016 0.000 2.315 299 I HA -0.226 3.945 4.170 0.002 0.000 0.251 299 I C 2.751 178.858 176.117 -0.017 0.000 1.125 299 I CA 1.654 62.943 61.300 -0.019 0.000 1.392 299 I CB -0.762 37.228 38.000 -0.016 0.000 1.065 299 I HN 0.892 nan 8.210 nan 0.000 0.424 300 A N 0.342 123.156 122.820 -0.011 0.000 1.902 300 A HA -0.202 4.119 4.320 0.002 0.000 0.217 300 A C 2.214 179.791 177.584 -0.010 0.000 1.181 300 A CA 1.422 53.455 52.037 -0.007 0.000 0.623 300 A CB -0.694 18.306 19.000 0.000 0.000 0.818 300 A HN 0.375 nan 8.150 nan 0.000 0.443 301 L N -0.123 121.091 121.223 -0.014 0.000 2.093 301 L HA -0.093 4.248 4.340 0.002 0.000 0.208 301 L C 2.157 179.011 176.870 -0.026 0.000 1.085 301 L CA 2.075 56.904 54.840 -0.018 0.000 0.755 301 L CB -0.548 41.499 42.059 -0.020 0.000 0.904 301 L HN 0.365 nan 8.230 nan 0.000 0.435 302 K N -1.217 119.165 120.400 -0.031 0.000 2.002 302 K HA -0.119 4.202 4.320 0.002 0.000 0.209 302 K C 1.935 178.508 176.600 -0.045 0.000 1.048 302 K CA 1.623 57.883 56.287 -0.044 0.000 0.930 302 K CB -0.632 31.838 32.500 -0.050 0.000 0.714 302 K HN 0.174 nan 8.250 nan 0.000 0.438 303 V N 1.310 121.203 119.914 -0.035 0.000 2.453 303 V HA -0.247 3.874 4.120 0.002 0.000 0.252 303 V C 2.312 178.393 176.094 -0.020 0.000 1.068 303 V CA 2.241 64.524 62.300 -0.028 0.000 1.070 303 V CB -0.984 30.828 31.823 -0.018 0.000 0.664 303 V HN 0.590 nan 8.190 nan 0.000 0.461 304 G N -1.588 107.203 108.800 -0.016 0.000 2.394 304 G HA2 -0.215 3.746 3.960 0.002 0.000 0.215 304 G HA3 -0.215 3.746 3.960 0.002 0.000 0.215 304 G C 1.719 176.612 174.900 -0.011 0.000 1.165 304 G CA 1.087 46.182 45.100 -0.008 0.000 0.784 304 G HN 0.541 nan 8.290 nan 0.000 0.535 305 C N -0.017 119.269 119.300 -0.023 0.000 2.413 305 C HA -0.013 4.448 4.460 0.002 0.000 0.276 305 C C 2.704 177.664 174.990 -0.051 0.000 1.236 305 C CA 0.668 59.666 59.018 -0.032 0.000 1.735 305 C CB -1.038 26.676 27.740 -0.044 0.000 2.031 305 C HN 0.401 nan 8.230 nan 0.000 0.474 306 L N 0.831 122.013 121.223 -0.069 0.000 2.042 306 L HA -0.195 4.146 4.340 0.002 0.000 0.210 306 L C 2.657 179.513 176.870 -0.023 0.000 1.076 306 L CA 1.842 56.632 54.840 -0.084 0.000 0.749 306 L CB -0.991 41.005 42.059 -0.105 0.000 0.893 306 L HN 0.425 nan 8.230 nan 0.000 0.432 307 Q N -1.230 118.565 119.800 -0.007 0.000 2.096 307 Q HA -0.261 4.080 4.340 0.002 0.000 0.204 307 Q C 2.201 178.219 176.000 0.029 0.000 0.982 307 Q CA 2.114 57.927 55.803 0.017 0.000 0.850 307 Q CB -0.260 28.486 28.738 0.014 0.000 0.901 307 Q HN 0.472 nan 8.270 nan 0.000 0.422 308 L N 0.214 121.450 121.223 0.023 0.000 2.217 308 L HA -0.062 4.279 4.340 0.002 0.000 0.211 308 L C 1.851 178.746 176.870 0.042 0.000 1.107 308 L CA 1.267 56.130 54.840 0.040 0.000 0.783 308 L CB -0.226 41.858 42.059 0.042 0.000 0.919 308 L HN 0.250 nan 8.230 nan 0.000 0.442 309 I N -0.260 120.315 120.570 0.008 0.000 2.202 309 I HA -0.266 3.905 4.170 0.002 0.000 0.242 309 I C 2.092 178.253 176.117 0.074 0.000 1.091 309 I CA 1.022 62.315 61.300 -0.011 0.000 1.368 309 I CB -0.408 37.554 38.000 -0.063 0.000 1.058 309 I HN 0.323 nan 8.210 nan 0.000 0.410 310 N N 0.809 119.570 118.700 0.101 0.000 2.205 310 N HA -0.148 4.593 4.740 0.002 0.000 0.186 310 N C 1.748 177.311 175.510 0.088 0.000 1.015 310 N CA 1.589 54.711 53.050 0.119 0.000 0.862 310 N CB -0.244 38.309 38.487 0.110 0.000 0.986 310 N HN 0.388 nan 8.380 nan 0.000 0.429 311 A N 0.282 123.149 122.820 0.077 0.000 2.021 311 A HA 0.099 4.420 4.320 0.002 0.000 0.216 311 A C 2.302 179.945 177.584 0.098 0.000 1.163 311 A CA 0.389 52.471 52.037 0.074 0.000 0.676 311 A CB -0.296 18.742 19.000 0.063 0.000 0.818 311 A HN 0.179 nan 8.150 nan 0.000 0.453 312 L N -0.913 120.383 121.223 0.122 0.000 2.156 312 L HA -0.027 4.314 4.340 0.002 0.000 0.208 312 L C 2.244 179.259 176.870 0.242 0.000 1.095 312 L CA 0.888 55.839 54.840 0.186 0.000 0.770 312 L CB -0.231 41.953 42.059 0.209 0.000 0.914 312 L HN 0.366 nan 8.230 nan 0.000 0.439 313 I N -1.481 119.195 120.570 0.176 0.000 2.556 313 I HA -0.143 4.028 4.170 0.002 0.000 0.251 313 I C 2.387 178.593 176.117 0.149 0.000 1.105 313 I CA 0.758 62.171 61.300 0.188 0.000 1.436 313 I CB -0.106 37.942 38.000 0.081 0.000 1.139 313 I HN 0.036 nan 8.210 nan 0.000 0.438 314 T N 1.480 116.088 114.554 0.090 0.000 2.833 314 T HA -0.055 4.296 4.350 0.002 0.000 0.269 314 T C -0.720 174.011 174.700 0.052 0.000 1.054 314 T CA 1.398 63.532 62.100 0.057 0.000 1.135 314 T CB -0.823 68.070 68.868 0.041 0.000 0.869 314 T HN 0.203 nan 8.240 nan 0.000 0.466 315 P HA 0.271 nan 4.420 nan 0.000 0.231 315 P C 0.040 177.338 177.300 -0.004 0.000 1.168 315 P CA 0.177 63.291 63.100 0.023 0.000 0.779 315 P CB -0.006 31.706 31.700 0.020 0.000 0.844 316 A N 0.863 123.687 122.820 0.007 0.000 2.511 316 A HA 0.009 4.330 4.320 0.002 0.000 0.242 316 A C 1.395 178.963 177.584 -0.028 0.000 1.069 316 A CA 0.243 52.229 52.037 -0.084 0.000 0.763 316 A CB 0.183 19.152 19.000 -0.051 0.000 1.001 316 A HN 0.070 nan 8.150 nan 0.000 0.498 317 E N 1.003 121.162 120.200 -0.068 0.000 2.170 317 E HA -0.035 4.316 4.350 0.002 0.000 0.191 317 E C -0.161 176.446 176.600 0.010 0.000 0.981 317 E CA 0.383 56.770 56.400 -0.022 0.000 0.830 317 E CB 0.194 29.874 29.700 -0.034 0.000 0.775 317 E HN 0.659 nan 8.360 nan 0.000 0.470 318 E N 1.702 121.910 120.200 0.013 0.000 2.152 318 E HA 0.016 4.367 4.350 0.002 0.000 0.285 318 E C 0.959 177.638 176.600 0.130 0.000 1.043 318 E CA -0.179 56.258 56.400 0.062 0.000 0.839 318 E CB 1.712 31.446 29.700 0.056 0.000 1.069 318 E HN 0.035 nan 8.360 nan 0.000 0.399 319 L N 4.777 126.057 121.223 0.095 0.000 2.013 319 L HA -0.235 4.106 4.340 0.002 0.000 0.212 319 L C 1.283 178.226 176.870 0.120 0.000 1.073 319 L CA 2.036 56.935 54.840 0.098 0.000 0.753 319 L CB -0.183 41.915 42.059 0.064 0.000 0.890 319 L HN 0.460 nan 8.230 nan 0.000 0.432 320 D N -1.021 119.448 120.400 0.114 0.000 2.182 320 D HA -0.257 4.384 4.640 0.002 0.000 0.201 320 D C 1.991 178.382 176.300 0.152 0.000 0.986 320 D CA 1.825 55.891 54.000 0.111 0.000 0.847 320 D CB -0.223 40.624 40.800 0.078 0.000 0.942 320 D HN 0.500 nan 8.370 nan 0.000 0.467 321 F N 2.378 122.360 119.950 0.052 0.000 2.084 321 F HA -0.119 4.409 4.527 0.002 0.000 0.296 321 F C 2.463 178.330 175.800 0.112 0.000 1.111 321 F CA 1.235 59.283 58.000 0.080 0.000 1.224 321 F CB -0.016 39.014 39.000 0.050 0.000 0.991 321 F HN -0.257 nan 8.300 nan 0.000 0.471 322 R N 0.227 120.902 120.500 0.291 0.000 2.134 322 R HA -0.211 4.130 4.340 0.002 0.000 0.248 322 R C 2.063 178.364 176.300 0.002 0.000 1.143 322 R CA 1.997 58.170 56.100 0.121 0.000 0.957 322 R CB -1.413 28.965 30.300 0.129 0.000 0.867 322 R HN 0.311 nan 8.270 nan 0.000 0.441 323 V N 0.249 120.188 119.914 0.041 0.000 2.307 323 V HA -0.252 3.869 4.120 0.002 0.000 0.245 323 V C 2.201 178.305 176.094 0.016 0.000 1.045 323 V CA 2.161 64.480 62.300 0.031 0.000 1.024 323 V CB -0.783 31.078 31.823 0.063 0.000 0.651 323 V HN 0.351 nan 8.190 nan 0.000 0.449 324 H N 0.204 119.223 119.070 -0.085 0.000 2.265 324 H HA -0.212 4.345 4.556 0.002 0.000 0.293 324 H C 2.118 177.377 175.328 -0.114 0.000 1.089 324 H CA 2.596 58.583 56.048 -0.102 0.000 1.244 324 H CB -0.201 29.470 29.762 -0.152 0.000 1.355 324 H HN 0.194 nan 8.280 nan 0.000 0.485 325 I N 0.494 120.957 120.570 -0.178 0.000 2.099 325 I HA -0.257 3.914 4.170 0.002 0.000 0.239 325 I C 2.720 178.771 176.117 -0.109 0.000 1.066 325 I CA 1.552 62.760 61.300 -0.153 0.000 1.324 325 I CB -1.214 36.643 38.000 -0.238 0.000 1.037 325 I HN 0.333 nan 8.210 nan 0.000 0.401 326 R N 0.569 121.015 120.500 -0.090 0.000 2.083 326 R HA -0.166 4.175 4.340 0.002 0.000 0.237 326 R C 2.505 178.783 176.300 -0.037 0.000 1.137 326 R CA 2.077 58.156 56.100 -0.036 0.000 0.951 326 R CB -0.039 30.235 30.300 -0.044 0.000 0.851 326 R HN 0.298 nan 8.270 nan 0.000 0.434 327 S N 0.346 116.003 115.700 -0.072 0.000 2.383 327 S HA -0.201 4.270 4.470 0.002 0.000 0.229 327 S C 1.693 176.234 174.600 -0.098 0.000 1.030 327 S CA 1.475 59.617 58.200 -0.097 0.000 1.002 327 S CB -0.226 62.907 63.200 -0.112 0.000 0.829 327 S HN 0.456 nan 8.310 nan 0.000 0.467 328 E N 1.064 121.194 120.200 -0.116 0.000 2.077 328 E HA -0.131 4.220 4.350 0.002 0.000 0.193 328 E C 1.969 178.583 176.600 0.024 0.000 0.989 328 E CA 0.885 57.253 56.400 -0.054 0.000 0.800 328 E CB -0.166 29.519 29.700 -0.025 0.000 0.746 328 E HN 0.438 nan 8.360 nan 0.000 0.452 329 L N 0.240 121.449 121.223 -0.022 0.000 2.042 329 L HA -0.239 4.102 4.340 0.002 0.000 0.210 329 L C 2.748 179.603 176.870 -0.025 0.000 1.076 329 L CA 0.893 55.694 54.840 -0.066 0.000 0.749 329 L CB -0.415 41.538 42.059 -0.176 0.000 0.893 329 L HN 0.296 nan 8.230 nan 0.000 0.432 330 M N -0.337 119.255 119.600 -0.013 0.000 2.080 330 M HA -0.203 4.278 4.480 0.002 0.000 0.260 330 M C 2.356 178.644 176.300 -0.021 0.000 1.068 330 M CA 1.750 57.048 55.300 -0.003 0.000 1.109 330 M CB -1.283 31.310 32.600 -0.013 0.000 1.342 330 M HN 0.220 nan 8.290 nan 0.000 0.405 331 R N -0.097 120.382 120.500 -0.035 0.000 2.211 331 R HA -0.097 4.244 4.340 0.002 0.000 0.240 331 R C 2.023 178.321 176.300 -0.003 0.000 1.144 331 R CA 0.909 56.994 56.100 -0.025 0.000 0.992 331 R CB -0.457 29.832 30.300 -0.018 0.000 0.869 331 R HN 0.392 nan 8.270 nan 0.000 0.462 332 L N -1.035 120.193 121.223 0.009 0.000 2.567 332 L HA 0.143 4.484 4.340 0.002 0.000 0.225 332 L C 0.957 177.832 176.870 0.007 0.000 1.119 332 L CA 0.556 55.408 54.840 0.019 0.000 0.871 332 L CB 0.559 42.647 42.059 0.049 0.000 1.036 332 L HN 0.517 nan 8.230 nan 0.000 0.459 333 G N -0.670 108.131 108.800 0.002 0.000 2.200 333 G HA2 -0.224 3.737 3.960 0.002 0.000 0.145 333 G HA3 -0.224 3.737 3.960 0.002 0.000 0.145 333 G C 0.539 175.438 174.900 -0.002 0.000 1.021 333 G CA 0.095 45.197 45.100 0.003 0.000 0.720 333 G HN 0.118 nan 8.290 nan 0.000 0.494 334 L N 0.837 122.051 121.223 -0.014 0.000 2.079 334 L HA 0.007 4.348 4.340 0.002 0.000 0.210 334 L C 2.229 179.072 176.870 -0.044 0.000 1.081 334 L CA 3.071 57.876 54.840 -0.059 0.000 0.752 334 L CB -0.496 41.517 42.059 -0.077 0.000 0.896 334 L HN 0.498 nan 8.230 nan 0.000 0.433 335 H N -0.632 118.403 119.070 -0.058 0.000 2.357 335 H HA -0.195 4.361 4.556 0.001 0.000 0.301 335 H C 2.122 177.422 175.328 -0.047 0.000 1.082 335 H CA 2.079 58.102 56.048 -0.041 0.000 1.342 335 H CB 0.140 29.891 29.762 -0.018 0.000 1.389 335 H HN 0.595 nan 8.280 nan 0.000 0.511 336 Q N 0.327 120.188 119.800 0.101 0.000 2.020 336 Q HA -0.111 4.230 4.340 0.002 0.000 0.202 336 Q C 2.530 178.495 176.000 -0.058 0.000 0.982 336 Q CA 1.937 57.761 55.803 0.035 0.000 0.838 336 Q CB 0.042 28.806 28.738 0.043 0.000 0.899 336 Q HN 0.271 nan 8.270 nan 0.000 0.423 337 V N 1.369 121.241 119.914 -0.070 0.000 2.278 337 V HA -0.334 3.787 4.120 0.002 0.000 0.251 337 V C 2.422 178.431 176.094 -0.142 0.000 1.062 337 V CA 1.897 64.139 62.300 -0.097 0.000 1.038 337 V CB -0.611 31.151 31.823 -0.103 0.000 0.646 337 V HN 0.438 nan 8.190 nan 0.000 0.447 338 L N -0.440 120.661 121.223 -0.202 0.000 2.043 338 L HA -0.259 4.082 4.340 0.002 0.000 0.212 338 L C 2.840 179.593 176.870 -0.194 0.000 1.075 338 L CA 1.536 56.231 54.840 -0.241 0.000 0.752 338 L CB -0.736 41.133 42.059 -0.317 0.000 0.891 338 L HN 0.403 nan 8.230 nan 0.000 0.432 339 Q N 0.142 119.825 119.800 -0.195 0.000 2.077 339 Q HA -0.272 4.069 4.340 0.002 0.000 0.206 339 Q C 2.036 177.983 176.000 -0.089 0.000 0.989 339 Q CA 1.862 57.587 55.803 -0.129 0.000 0.853 339 Q CB -0.392 28.293 28.738 -0.088 0.000 0.907 339 Q HN 0.615 nan 8.270 nan 0.000 0.418 340 E N 0.299 120.450 120.200 -0.082 0.000 2.106 340 E HA -0.091 4.260 4.350 0.002 0.000 0.192 340 E C 2.121 178.681 176.600 -0.066 0.000 0.984 340 E CA 0.653 57.016 56.400 -0.063 0.000 0.806 340 E CB -0.037 29.630 29.700 -0.055 0.000 0.750 340 E HN 0.254 nan 8.360 nan 0.000 0.458 341 L N 0.369 121.541 121.223 -0.085 0.000 2.313 341 L HA -0.022 4.319 4.340 0.002 0.000 0.214 341 L C 2.213 179.041 176.870 -0.070 0.000 1.119 341 L CA 0.486 55.278 54.840 -0.081 0.000 0.809 341 L CB -0.163 41.833 42.059 -0.106 0.000 0.933 341 L HN 0.007 nan 8.230 nan 0.000 0.449 342 R N 0.041 120.497 120.500 -0.074 0.000 2.235 342 R HA -0.075 4.266 4.340 0.002 0.000 0.213 342 R C 1.692 177.967 176.300 -0.042 0.000 1.059 342 R CA 0.594 56.660 56.100 -0.057 0.000 0.997 342 R CB -0.022 30.241 30.300 -0.061 0.000 0.884 342 R HN 0.435 nan 8.270 nan 0.000 0.462 343 E N 0.809 120.984 120.200 -0.042 0.000 2.170 343 E HA 0.011 4.362 4.350 0.002 0.000 0.191 343 E C 0.846 177.430 176.600 -0.028 0.000 0.981 343 E CA 0.300 56.681 56.400 -0.032 0.000 0.830 343 E CB 0.100 29.782 29.700 -0.031 0.000 0.775 343 E HN 0.288 nan 8.360 nan 0.000 0.470 344 I N 3.515 124.066 120.570 -0.031 0.000 2.662 344 I HA -0.080 4.091 4.170 0.002 0.000 0.285 344 I C 0.579 176.683 176.117 -0.022 0.000 1.161 344 I CA 0.363 61.646 61.300 -0.027 0.000 1.415 344 I CB 0.247 38.228 38.000 -0.031 0.000 1.385 344 I HN -0.223 nan 8.210 nan 0.000 0.552 345 E N 7.287 127.476 120.200 -0.018 0.000 1.802 345 E HA 0.118 4.469 4.350 0.002 0.000 0.265 345 E C -0.541 176.051 176.600 -0.013 0.000 1.168 345 E CA 0.092 56.483 56.400 -0.015 0.000 1.033 345 E CB -0.017 29.676 29.700 -0.012 0.000 1.095 345 E HN 0.465 nan 8.360 nan 0.000 0.436 346 N N 2.369 121.060 118.700 -0.014 0.000 2.542 346 N HA 0.003 4.744 4.740 0.002 0.000 0.288 346 N C 0.456 175.959 175.510 -0.011 0.000 1.115 346 N CA -0.188 52.854 53.050 -0.012 0.000 0.924 346 N CB 1.184 39.662 38.487 -0.015 0.000 1.526 346 N HN -0.004 nan 8.380 nan 0.000 0.515 347 E N 1.596 121.791 120.200 -0.008 0.000 2.110 347 E HA -0.139 4.212 4.350 0.002 0.000 0.193 347 E C 0.459 177.056 176.600 -0.005 0.000 0.988 347 E CA 1.284 57.680 56.400 -0.006 0.000 0.804 347 E CB 0.263 29.961 29.700 -0.004 0.000 0.745 347 E HN 0.622 nan 8.360 nan 0.000 0.458 348 D N 0.294 120.691 120.400 -0.005 0.000 2.183 348 D HA -0.112 4.529 4.640 0.002 0.000 0.203 348 D C 1.931 178.226 176.300 -0.008 0.000 0.969 348 D CA 0.726 54.724 54.000 -0.004 0.000 0.842 348 D CB -0.081 40.717 40.800 -0.003 0.000 0.957 348 D HN 0.114 nan 8.370 nan 0.000 0.484 349 M N 1.436 121.028 119.600 -0.014 0.000 2.175 349 M HA -0.079 4.402 4.480 0.002 0.000 0.264 349 M C 1.687 177.976 176.300 -0.019 0.000 1.063 349 M CA 1.476 56.763 55.300 -0.022 0.000 1.119 349 M CB -0.086 32.497 32.600 -0.029 0.000 1.377 349 M HN -0.238 nan 8.290 nan 0.000 0.415 350 K N -0.975 119.417 120.400 -0.013 0.000 2.097 350 K HA -0.083 4.238 4.320 0.002 0.000 0.206 350 K C 1.867 178.467 176.600 0.000 0.000 1.049 350 K CA 1.497 57.779 56.287 -0.009 0.000 0.933 350 K CB -0.436 32.060 32.500 -0.007 0.000 0.717 350 K HN 0.237 nan 8.250 nan 0.000 0.442 351 V N 1.757 121.672 119.914 0.002 0.000 2.295 351 V HA -0.246 3.875 4.120 0.002 0.000 0.246 351 V C 2.372 178.478 176.094 0.019 0.000 1.049 351 V CA 1.652 63.958 62.300 0.009 0.000 1.024 351 V CB -0.376 31.452 31.823 0.007 0.000 0.648 351 V HN 0.333 nan 8.190 nan 0.000 0.447 352 Q N -0.568 119.241 119.800 0.015 0.000 2.119 352 Q HA -0.068 4.273 4.340 0.002 0.000 0.201 352 Q C 2.263 178.291 176.000 0.047 0.000 0.972 352 Q CA 1.413 57.232 55.803 0.026 0.000 0.847 352 Q CB -0.423 28.318 28.738 0.004 0.000 0.903 352 Q HN 0.540 nan 8.270 nan 0.000 0.433 353 L N -0.049 121.186 121.223 0.020 0.000 1.994 353 L HA -0.214 4.127 4.340 0.002 0.000 0.208 353 L C 2.817 179.739 176.870 0.086 0.000 1.071 353 L CA 1.311 56.172 54.840 0.034 0.000 0.745 353 L CB -0.634 41.419 42.059 -0.011 0.000 0.892 353 L HN 0.347 nan 8.230 nan 0.000 0.431 354 C N -0.536 118.794 119.300 0.050 0.000 2.401 354 C HA -0.165 4.296 4.460 0.002 0.000 0.276 354 C C 2.772 177.797 174.990 0.059 0.000 1.233 354 C CA 1.008 60.053 59.018 0.045 0.000 1.753 354 C CB -0.620 27.133 27.740 0.022 0.000 2.029 354 C HN 0.364 nan 8.230 nan 0.000 0.478 355 V N 0.338 120.292 119.914 0.066 0.000 2.255 355 V HA -0.197 3.924 4.120 0.002 0.000 0.247 355 V C 2.203 178.351 176.094 0.089 0.000 1.051 355 V CA 2.686 65.025 62.300 0.066 0.000 1.018 355 V CB -1.100 30.762 31.823 0.065 0.000 0.641 355 V HN 0.675 nan 8.190 nan 0.000 0.445 356 F N 1.195 121.137 119.950 -0.014 0.000 2.102 356 F HA -0.205 4.323 4.527 0.002 0.000 0.298 356 F C 2.258 178.051 175.800 -0.012 0.000 1.105 356 F CA 2.148 60.138 58.000 -0.017 0.000 1.239 356 F CB -0.308 38.671 39.000 -0.034 0.000 0.991 356 F HN 0.218 nan 8.300 nan 0.000 0.474 357 D N 0.387 120.901 120.400 0.191 0.000 2.084 357 D HA -0.184 4.457 4.640 0.002 0.000 0.194 357 D C 2.181 178.470 176.300 -0.018 0.000 0.990 357 D CA 1.728 55.778 54.000 0.084 0.000 0.826 357 D CB -0.592 40.266 40.800 0.096 0.000 0.971 357 D HN 0.461 nan 8.370 nan 0.000 0.453 358 E N 0.136 120.333 120.200 -0.003 0.000 2.118 358 E HA -0.241 4.110 4.350 0.002 0.000 0.195 358 E C 2.039 178.617 176.600 -0.037 0.000 0.992 358 E CA 0.949 57.340 56.400 -0.016 0.000 0.804 358 E CB -0.029 29.666 29.700 -0.008 0.000 0.741 358 E HN 0.119 nan 8.360 nan 0.000 0.458 359 Q N 0.366 120.123 119.800 -0.071 0.000 2.167 359 Q HA -0.091 4.250 4.340 0.002 0.000 0.202 359 Q C 1.980 177.913 176.000 -0.112 0.000 0.970 359 Q CA 1.790 57.539 55.803 -0.090 0.000 0.855 359 Q CB -0.458 28.207 28.738 -0.122 0.000 0.911 359 Q HN 0.259 nan 8.270 nan 0.000 0.438 360 G N 0.020 108.708 108.800 -0.187 0.000 2.394 360 G HA2 -0.215 3.746 3.960 0.002 0.000 0.215 360 G HA3 -0.215 3.746 3.960 0.002 0.000 0.215 360 G C 1.017 175.921 174.900 0.007 0.000 1.165 360 G CA 0.780 45.795 45.100 -0.141 0.000 0.784 360 G HN 0.375 nan 8.290 nan 0.000 0.535 361 D N 0.565 120.975 120.400 0.017 0.000 2.149 361 D HA -0.099 4.542 4.640 0.002 0.000 0.198 361 D C 2.166 178.569 176.300 0.172 0.000 0.990 361 D CA 0.906 54.968 54.000 0.103 0.000 0.839 361 D CB -0.206 40.629 40.800 0.058 0.000 0.948 361 D HN 0.439 nan 8.370 nan 0.000 0.460 362 E N 0.090 120.345 120.200 0.091 0.000 2.107 362 E HA -0.136 4.215 4.350 0.002 0.000 0.191 362 E C 1.240 177.946 176.600 0.177 0.000 0.982 362 E CA 0.671 57.137 56.400 0.110 0.000 0.809 362 E CB 0.214 29.935 29.700 0.035 0.000 0.756 362 E HN 0.168 nan 8.360 nan 0.000 0.459 363 D N -0.081 120.397 120.400 0.130 0.000 2.178 363 D HA -0.143 4.498 4.640 0.002 0.000 0.202 363 D C 1.511 177.921 176.300 0.183 0.000 0.974 363 D CA 0.541 54.618 54.000 0.127 0.000 0.841 363 D CB -0.234 40.614 40.800 0.079 0.000 0.953 363 D HN 0.142 nan 8.370 nan 0.000 0.478 364 F N 0.606 120.597 119.950 0.070 0.000 2.113 364 F HA -0.128 4.400 4.527 0.002 0.000 0.297 364 F C 2.035 177.889 175.800 0.090 0.000 1.103 364 F CA 0.808 58.849 58.000 0.067 0.000 1.248 364 F CB -0.631 38.406 39.000 0.062 0.000 0.999 364 F HN -0.099 nan 8.300 nan 0.000 0.475 365 F N 1.230 121.173 119.950 -0.013 0.000 2.192 365 F HA -0.246 4.282 4.527 0.002 0.000 0.301 365 F C 1.945 177.668 175.800 -0.129 0.000 1.079 365 F CA 2.091 60.022 58.000 -0.114 0.000 1.303 365 F CB -0.501 38.497 39.000 -0.004 0.000 1.024 365 F HN -0.026 nan 8.300 nan 0.000 0.494 366 D N 0.075 120.480 120.400 0.008 0.000 2.137 366 D HA -0.122 4.519 4.640 0.002 0.000 0.202 366 D C 2.174 178.376 176.300 -0.162 0.000 0.970 366 D CA 1.056 55.015 54.000 -0.067 0.000 0.837 366 D CB -0.571 40.256 40.800 0.044 0.000 0.981 366 D HN 0.315 nan 8.370 nan 0.000 0.475 367 L N 1.189 122.325 121.223 -0.144 0.000 2.042 367 L HA -0.145 4.196 4.340 0.002 0.000 0.210 367 L C 1.895 178.612 176.870 -0.255 0.000 1.076 367 L CA 1.787 56.537 54.840 -0.150 0.000 0.749 367 L CB -0.241 41.770 42.059 -0.080 0.000 0.893 367 L HN -0.142 nan 8.230 nan 0.000 0.432 368 K N -0.896 119.244 120.400 -0.434 0.000 2.097 368 K HA -0.112 4.209 4.320 0.002 0.000 0.206 368 K C 1.946 178.332 176.600 -0.357 0.000 1.049 368 K CA 1.196 57.215 56.287 -0.448 0.000 0.933 368 K CB -0.601 31.535 32.500 -0.607 0.000 0.717 368 K HN 0.563 nan 8.250 nan 0.000 0.442 369 G N 0.661 109.220 108.800 -0.402 0.000 2.422 369 G HA2 -0.219 3.742 3.960 0.002 0.000 0.218 369 G HA3 -0.219 3.742 3.960 0.002 0.000 0.218 369 G C 1.332 176.118 174.900 -0.190 0.000 1.140 369 G CA 0.267 45.176 45.100 -0.318 0.000 0.775 369 G HN 0.196 nan 8.290 nan 0.000 0.545 370 R N -0.602 119.803 120.500 -0.158 0.000 2.096 370 R HA -0.023 4.318 4.340 0.002 0.000 0.235 370 R C 2.413 178.655 176.300 -0.097 0.000 1.127 370 R CA 1.059 57.097 56.100 -0.103 0.000 0.968 370 R CB -0.478 29.775 30.300 -0.078 0.000 0.861 370 R HN 0.407 nan 8.270 nan 0.000 0.440 371 L N 1.582 122.734 121.223 -0.118 0.000 2.027 371 L HA -0.138 4.203 4.340 0.002 0.000 0.206 371 L C 1.379 178.193 176.870 -0.093 0.000 1.074 371 L CA 1.939 56.721 54.840 -0.097 0.000 0.745 371 L CB -0.522 41.475 42.059 -0.105 0.000 0.898 371 L HN 0.010 nan 8.230 nan 0.000 0.433 372 D N 0.009 120.340 120.400 -0.116 0.000 2.123 372 D HA -0.198 4.443 4.640 0.002 0.000 0.196 372 D C 1.760 178.013 176.300 -0.078 0.000 0.992 372 D CA 1.532 55.474 54.000 -0.098 0.000 0.833 372 D CB -0.286 40.444 40.800 -0.117 0.000 0.954 372 D HN 0.439 nan 8.370 nan 0.000 0.455 373 D N 0.521 120.874 120.400 -0.079 0.000 2.104 373 D HA -0.114 4.527 4.640 0.002 0.000 0.194 373 D C 2.372 178.641 176.300 -0.053 0.000 0.994 373 D CA 0.478 54.442 54.000 -0.061 0.000 0.830 373 D CB -0.369 40.396 40.800 -0.058 0.000 0.959 373 D HN 0.287 nan 8.370 nan 0.000 0.452 374 I N 0.808 121.346 120.570 -0.055 0.000 2.163 374 I HA -0.265 3.906 4.170 0.002 0.000 0.243 374 I C 2.538 178.625 176.117 -0.050 0.000 1.085 374 I CA 1.097 62.368 61.300 -0.048 0.000 1.347 374 I CB -0.176 37.797 38.000 -0.046 0.000 1.044 374 I HN -0.078 nan 8.210 nan 0.000 0.408 375 R N -0.098 120.370 120.500 -0.055 0.000 2.117 375 R HA -0.243 4.098 4.340 0.002 0.000 0.243 375 R C 2.251 178.519 176.300 -0.052 0.000 1.143 375 R CA 1.777 57.843 56.100 -0.056 0.000 0.968 375 R CB -0.425 29.843 30.300 -0.054 0.000 0.863 375 R HN 0.285 nan 8.270 nan 0.000 0.444 376 M N 0.665 120.236 119.600 -0.047 0.000 2.123 376 M HA -0.106 4.375 4.480 0.002 0.000 0.263 376 M C 1.693 177.970 176.300 -0.037 0.000 1.069 376 M CA 1.699 56.975 55.300 -0.040 0.000 1.133 376 M CB 0.191 32.769 32.600 -0.037 0.000 1.356 376 M HN -0.062 nan 8.290 nan 0.000 0.415 377 E N -0.384 119.794 120.200 -0.037 0.000 2.086 377 E HA 0.044 4.395 4.350 0.002 0.000 0.190 377 E C 0.338 176.918 176.600 -0.033 0.000 0.975 377 E CA 0.759 57.140 56.400 -0.031 0.000 0.813 377 E CB -0.027 29.655 29.700 -0.029 0.000 0.768 377 E HN 0.444 nan 8.360 nan 0.000 0.457 378 M N 2.250 121.825 119.600 -0.042 0.000 2.385 378 M HA 0.139 4.620 4.480 0.002 0.000 0.346 378 M C -0.699 175.556 176.300 -0.074 0.000 1.180 378 M CA -0.005 55.268 55.300 -0.045 0.000 1.154 378 M CB 0.322 32.899 32.600 -0.039 0.000 1.251 378 M HN -0.089 nan 8.290 nan 0.000 0.430 379 D N -1.016 119.337 120.400 -0.078 0.000 2.501 379 D HA 0.153 4.794 4.640 0.002 0.000 0.224 379 D C -0.325 175.888 176.300 -0.146 0.000 1.202 379 D CA -0.269 53.658 54.000 -0.121 0.000 0.829 379 D CB 0.415 41.166 40.800 -0.081 0.000 1.023 379 D HN 0.355 nan 8.370 nan 0.000 0.499 380 D N -0.762 119.577 120.400 -0.100 0.000 2.481 380 D HA 0.233 4.874 4.640 0.002 0.000 0.246 380 D C 0.209 176.519 176.300 0.018 0.000 1.109 380 D CA -0.703 53.279 54.000 -0.031 0.000 0.845 380 D CB 0.692 41.507 40.800 0.026 0.000 1.160 380 D HN -0.196 nan 8.370 nan 0.000 0.534 381 F N 2.325 122.304 119.950 0.049 0.000 2.091 381 F HA -0.034 4.494 4.527 0.002 0.000 0.299 381 F C 2.479 178.346 175.800 0.111 0.000 1.103 381 F CA 1.890 59.931 58.000 0.067 0.000 1.228 381 F CB -0.452 38.566 39.000 0.029 0.000 0.984 381 F HN 0.597 nan 8.300 nan 0.000 0.477 382 G N -1.121 107.851 108.800 0.287 0.000 2.402 382 G HA2 -0.271 3.690 3.960 0.002 0.000 0.216 382 G HA3 -0.271 3.690 3.960 0.002 0.000 0.216 382 G C 1.532 176.566 174.900 0.224 0.000 1.162 382 G CA 0.830 46.075 45.100 0.242 0.000 0.777 382 G HN 0.436 nan 8.290 nan 0.000 0.539 383 E N 0.054 120.343 120.200 0.148 0.000 2.150 383 E HA -0.077 4.274 4.350 0.002 0.000 0.193 383 E C 2.479 179.135 176.600 0.094 0.000 0.985 383 E CA 0.902 57.361 56.400 0.098 0.000 0.814 383 E CB -0.022 29.712 29.700 0.056 0.000 0.752 383 E HN 0.277 nan 8.360 nan 0.000 0.466 384 V N 0.708 120.693 119.914 0.117 0.000 2.379 384 V HA -0.173 3.948 4.120 0.002 0.000 0.245 384 V C 2.051 178.237 176.094 0.153 0.000 1.044 384 V CA 1.581 63.941 62.300 0.100 0.000 1.036 384 V CB -0.648 31.228 31.823 0.089 0.000 0.664 384 V HN 0.331 nan 8.190 nan 0.000 0.453 385 F N 1.198 121.215 119.950 0.112 0.000 2.102 385 F HA -0.234 4.294 4.527 0.002 0.000 0.298 385 F C 2.514 178.374 175.800 0.099 0.000 1.105 385 F CA 2.236 60.327 58.000 0.152 0.000 1.239 385 F CB -0.360 38.756 39.000 0.193 0.000 0.991 385 F HN 0.125 nan 8.300 nan 0.000 0.474 386 Q N 0.767 120.609 119.800 0.069 0.000 2.135 386 Q HA -0.162 4.179 4.340 0.002 0.000 0.204 386 Q C 2.098 178.033 176.000 -0.108 0.000 0.981 386 Q CA 2.126 57.902 55.803 -0.045 0.000 0.856 386 Q CB -0.533 28.234 28.738 0.048 0.000 0.902 386 Q HN 0.629 nan 8.270 nan 0.000 0.425 387 I N -0.656 119.871 120.570 -0.073 0.000 2.233 387 I HA -0.244 3.927 4.170 0.002 0.000 0.243 387 I C 2.016 178.036 176.117 -0.160 0.000 1.093 387 I CA 0.861 62.107 61.300 -0.090 0.000 1.380 387 I CB -0.274 37.694 38.000 -0.053 0.000 1.067 387 I HN 0.196 nan 8.210 nan 0.000 0.413 388 I N 0.622 121.067 120.570 -0.209 0.000 2.151 388 I HA -0.361 3.810 4.170 0.002 0.000 0.243 388 I C 2.545 178.398 176.117 -0.440 0.000 1.080 388 I CA 1.602 62.685 61.300 -0.361 0.000 1.339 388 I CB -0.350 37.357 38.000 -0.489 0.000 1.039 388 I HN 0.242 nan 8.210 nan 0.000 0.409 389 L N 0.418 121.382 121.223 -0.431 0.000 1.970 389 L HA -0.268 4.073 4.340 0.002 0.000 0.212 389 L C 2.433 179.181 176.870 -0.204 0.000 1.071 389 L CA 1.628 56.268 54.840 -0.333 0.000 0.751 389 L CB -0.767 41.085 42.059 -0.344 0.000 0.889 389 L HN 0.354 nan 8.230 nan 0.000 0.432 390 N N -0.510 118.094 118.700 -0.161 0.000 2.094 390 N HA -0.179 4.562 4.740 0.002 0.000 0.191 390 N C 1.714 177.161 175.510 -0.105 0.000 1.023 390 N CA 2.023 55.010 53.050 -0.105 0.000 0.857 390 N CB -0.767 37.672 38.487 -0.079 0.000 1.013 390 N HN 0.357 nan 8.380 nan 0.000 0.426 391 T N 0.561 115.035 114.554 -0.134 0.000 2.746 391 T HA -0.071 4.280 4.350 0.002 0.000 0.267 391 T C 2.053 176.679 174.700 -0.122 0.000 1.039 391 T CA 1.559 63.585 62.100 -0.123 0.000 1.142 391 T CB -0.275 68.509 68.868 -0.139 0.000 0.866 391 T HN 0.308 nan 8.240 nan 0.000 0.444 392 V N -1.105 118.714 119.914 -0.159 0.000 3.354 392 V HA 0.330 4.451 4.120 0.002 0.000 0.258 392 V C 0.913 176.958 176.094 -0.080 0.000 1.159 392 V CA -0.188 62.037 62.300 -0.125 0.000 1.125 392 V CB -0.667 31.061 31.823 -0.157 0.000 0.774 392 V HN 0.207 nan 8.190 nan 0.000 0.464 393 K N 1.443 121.797 120.400 -0.077 0.000 2.524 393 K HA -0.094 4.227 4.320 0.002 0.000 0.279 393 K C 0.334 176.909 176.600 -0.042 0.000 0.993 393 K CA 1.179 57.437 56.287 -0.050 0.000 1.030 393 K CB -0.116 32.355 32.500 -0.049 0.000 0.891 393 K HN 0.538 nan 8.250 nan 0.000 0.488 394 D N 0.646 121.026 120.400 -0.034 0.000 3.012 394 D HA -0.173 4.468 4.640 0.002 0.000 0.222 394 D C -0.512 175.766 176.300 -0.037 0.000 1.167 394 D CA 1.461 55.443 54.000 -0.032 0.000 0.854 394 D CB -1.185 39.599 40.800 -0.027 0.000 1.107 394 D HN 0.499 nan 8.370 nan 0.000 0.421 395 S N -1.060 114.612 115.700 -0.046 0.000 2.607 395 S HA 0.448 4.919 4.470 0.002 0.000 0.303 395 S C 0.963 175.521 174.600 -0.071 0.000 1.086 395 S CA -0.723 57.447 58.200 -0.051 0.000 0.995 395 S CB 2.298 65.467 63.200 -0.052 0.000 1.084 395 S HN 0.018 nan 8.310 nan 0.000 0.507 396 K N 1.263 121.620 120.400 -0.071 0.000 2.442 396 K HA -0.014 4.307 4.320 0.002 0.000 0.198 396 K C 1.717 178.197 176.600 -0.200 0.000 1.044 396 K CA 1.107 57.327 56.287 -0.112 0.000 0.948 396 K CB -0.317 32.146 32.500 -0.061 0.000 0.762 396 K HN 0.652 nan 8.250 nan 0.000 0.472 397 A N 0.776 123.529 122.820 -0.112 0.000 2.123 397 A HA -0.094 4.227 4.320 0.002 0.000 0.214 397 A C 1.889 179.435 177.584 -0.063 0.000 1.152 397 A CA 0.624 52.624 52.037 -0.061 0.000 0.728 397 A CB -0.103 18.891 19.000 -0.011 0.000 0.814 397 A HN 0.328 nan 8.150 nan 0.000 0.464 398 E N 0.441 120.594 120.200 -0.078 0.000 2.017 398 E HA -0.149 4.202 4.350 0.002 0.000 0.193 398 E C -0.763 175.852 176.600 0.026 0.000 0.997 398 E CA 1.521 57.925 56.400 0.006 0.000 0.804 398 E CB -0.569 29.123 29.700 -0.014 0.000 0.757 398 E HN 0.392 nan 8.360 nan 0.000 0.448 399 P HA -0.195 nan 4.420 nan 0.000 0.216 399 P C 0.800 178.096 177.300 -0.006 0.000 1.153 399 P CA 1.529 64.577 63.100 -0.088 0.000 0.858 399 P CB -0.146 31.441 31.700 -0.189 0.000 0.789 400 H N -2.107 116.994 119.070 0.052 0.000 2.387 400 H HA -0.139 4.418 4.556 0.001 0.000 0.299 400 H C 1.925 177.314 175.328 0.103 0.000 1.099 400 H CA 1.019 57.094 56.048 0.046 0.000 1.315 400 H CB -1.312 28.463 29.762 0.023 0.000 1.380 400 H HN 0.175 nan 8.280 nan 0.000 0.513 401 F N 1.224 121.226 119.950 0.086 0.000 2.128 401 F HA -0.095 4.433 4.527 0.001 0.000 0.295 401 F C 2.323 178.168 175.800 0.075 0.000 1.100 401 F CA 0.476 58.515 58.000 0.065 0.000 1.260 401 F CB -0.660 38.360 39.000 0.033 0.000 1.009 401 F HN 0.055 nan 8.300 nan 0.000 0.476 402 L N -0.094 121.107 121.223 -0.036 0.000 2.012 402 L HA -0.195 4.146 4.340 0.002 0.000 0.210 402 L C 2.642 179.476 176.870 -0.061 0.000 1.073 402 L CA 2.337 57.114 54.840 -0.105 0.000 0.748 402 L CB -1.512 40.541 42.059 -0.010 0.000 0.891 402 L HN 0.295 nan 8.230 nan 0.000 0.431 403 S N -0.766 114.946 115.700 0.019 0.000 2.356 403 S HA -0.182 4.289 4.470 0.002 0.000 0.223 403 S C 2.072 176.697 174.600 0.040 0.000 1.032 403 S CA 1.604 59.845 58.200 0.068 0.000 1.005 403 S CB -0.451 62.798 63.200 0.082 0.000 0.867 403 S HN 0.489 nan 8.310 nan 0.000 0.449 404 I N 1.462 122.008 120.570 -0.041 0.000 2.113 404 I HA -0.262 3.909 4.170 0.002 0.000 0.242 404 I C 2.288 178.369 176.117 -0.060 0.000 1.064 404 I CA 1.472 62.729 61.300 -0.072 0.000 1.320 404 I CB -0.486 37.511 38.000 -0.005 0.000 1.028 404 I HN 0.335 nan 8.210 nan 0.000 0.406 405 L N -0.160 120.970 121.223 -0.154 0.000 2.017 405 L HA -0.266 4.075 4.340 0.002 0.000 0.208 405 L C 2.702 179.536 176.870 -0.059 0.000 1.073 405 L CA 1.541 56.293 54.840 -0.147 0.000 0.745 405 L CB -0.794 41.111 42.059 -0.257 0.000 0.894 405 L HN 0.322 nan 8.230 nan 0.000 0.432 406 Q N -0.618 119.166 119.800 -0.027 0.000 2.062 406 Q HA -0.284 4.057 4.340 0.002 0.000 0.209 406 Q C 2.190 178.194 176.000 0.008 0.000 0.996 406 Q CA 2.158 57.960 55.803 -0.002 0.000 0.859 406 Q CB -0.322 28.431 28.738 0.024 0.000 0.920 406 Q HN 0.524 nan 8.270 nan 0.000 0.415 407 H N 0.081 119.102 119.070 -0.082 0.000 2.426 407 H HA -0.113 4.444 4.556 0.002 0.000 0.298 407 H C 1.870 177.118 175.328 -0.133 0.000 1.107 407 H CA 1.297 57.288 56.048 -0.095 0.000 1.298 407 H CB -0.164 29.548 29.762 -0.083 0.000 1.377 407 H HN 0.171 nan 8.280 nan 0.000 0.519 408 L N -0.319 120.893 121.223 -0.018 0.000 2.201 408 L HA -0.142 4.199 4.340 0.002 0.000 0.212 408 L C 1.975 178.819 176.870 -0.044 0.000 1.105 408 L CA 0.667 55.444 54.840 -0.104 0.000 0.775 408 L CB -0.326 41.676 42.059 -0.095 0.000 0.913 408 L HN 0.292 nan 8.230 nan 0.000 0.440 409 L N -0.696 120.502 121.223 -0.042 0.000 2.201 409 L HA -0.184 4.156 4.340 0.002 0.000 0.212 409 L C 2.183 179.009 176.870 -0.073 0.000 1.105 409 L CA 0.674 55.488 54.840 -0.044 0.000 0.775 409 L CB -0.186 41.841 42.059 -0.053 0.000 0.913 409 L HN 0.270 nan 8.230 nan 0.000 0.440 410 L N -0.669 120.487 121.223 -0.113 0.000 2.591 410 L HA 0.110 4.451 4.340 0.002 0.000 0.228 410 L C 0.694 177.444 176.870 -0.200 0.000 1.133 410 L CA 0.310 55.060 54.840 -0.151 0.000 0.880 410 L CB 0.309 42.248 42.059 -0.200 0.000 1.033 410 L HN -0.174 nan 8.230 nan 0.000 0.450 411 V N 1.407 121.191 119.914 -0.215 0.000 2.540 411 V HA -0.048 4.073 4.120 0.002 0.000 0.297 411 V C 1.006 176.945 176.094 -0.258 0.000 1.024 411 V CA -0.071 62.003 62.300 -0.377 0.000 1.105 411 V CB 0.198 31.890 31.823 -0.219 0.000 0.938 411 V HN 0.357 nan 8.190 nan 0.000 0.482 412 R N 4.407 124.701 120.500 -0.344 0.000 2.500 412 R HA -0.111 4.230 4.340 0.002 0.000 0.281 412 R C 0.661 176.957 176.300 -0.006 0.000 0.953 412 R CA 0.233 56.277 56.100 -0.094 0.000 1.108 412 R CB 0.092 30.416 30.300 0.041 0.000 0.901 412 R HN 0.795 nan 8.270 nan 0.000 0.410 413 N N 3.256 121.960 118.700 0.007 0.000 2.968 413 N HA 0.029 4.770 4.740 0.002 0.000 0.271 413 N C -1.674 173.871 175.510 0.058 0.000 1.174 413 N CA -0.235 52.831 53.050 0.027 0.000 1.096 413 N CB 0.234 38.727 38.487 0.010 0.000 1.403 413 N HN 0.570 nan 8.380 nan 0.000 0.522 414 D N 0.656 121.107 120.400 0.086 0.000 2.787 414 D HA 0.104 4.745 4.640 0.002 0.000 0.246 414 D C 0.514 176.896 176.300 0.135 0.000 1.150 414 D CA -0.689 53.380 54.000 0.114 0.000 0.864 414 D CB 0.779 41.649 40.800 0.117 0.000 1.481 414 D HN 0.209 nan 8.370 nan 0.000 0.509 415 Y N 2.584 122.902 120.300 0.030 0.000 2.256 415 Y HA -0.132 4.419 4.550 0.002 0.000 0.288 415 Y C 1.340 177.258 175.900 0.029 0.000 1.155 415 Y CA 1.846 59.958 58.100 0.021 0.000 1.203 415 Y CB 0.372 38.838 38.460 0.010 0.000 0.980 415 Y HN 0.512 nan 8.280 nan 0.000 0.530 416 E N -0.545 119.740 120.200 0.142 0.000 2.140 416 E HA 0.092 4.443 4.350 0.002 0.000 0.191 416 E C 2.118 178.736 176.600 0.030 0.000 0.973 416 E CA 0.984 57.423 56.400 0.064 0.000 0.829 416 E CB -0.272 29.493 29.700 0.108 0.000 0.781 416 E HN 0.432 nan 8.360 nan 0.000 0.466 417 A N 0.528 123.397 122.820 0.082 0.000 2.072 417 A HA 0.003 4.324 4.320 0.002 0.000 0.216 417 A C 2.011 179.738 177.584 0.238 0.000 1.156 417 A CA 0.729 52.838 52.037 0.119 0.000 0.701 417 A CB -0.185 18.918 19.000 0.171 0.000 0.816 417 A HN 0.052 nan 8.150 nan 0.000 0.458 418 R N 0.232 120.844 120.500 0.188 0.000 2.061 418 R HA -0.082 4.259 4.340 0.002 0.000 0.230 418 R C -0.957 175.490 176.300 0.244 0.000 1.140 418 R CA 1.759 58.004 56.100 0.242 0.000 0.940 418 R CB -1.208 29.139 30.300 0.078 0.000 0.839 418 R HN 0.291 nan 8.270 nan 0.000 0.429 419 P HA -0.175 nan 4.420 nan 0.000 0.217 419 P C 0.831 178.197 177.300 0.109 0.000 1.151 419 P CA 1.643 64.753 63.100 0.018 0.000 0.849 419 P CB -0.088 31.556 31.700 -0.092 0.000 0.787 420 Q N -2.580 117.269 119.800 0.082 0.000 2.172 420 Q HA -0.159 4.182 4.340 0.002 0.000 0.200 420 Q C 2.002 178.032 176.000 0.050 0.000 0.964 420 Q CA 1.067 56.891 55.803 0.035 0.000 0.855 420 Q CB -0.519 28.194 28.738 -0.041 0.000 0.918 420 Q HN 0.324 nan 8.270 nan 0.000 0.444 421 Y N -0.349 120.009 120.300 0.097 0.000 2.097 421 Y HA -0.296 4.255 4.550 0.002 0.000 0.282 421 Y C 2.009 177.948 175.900 0.066 0.000 1.152 421 Y CA 1.603 59.746 58.100 0.072 0.000 1.136 421 Y CB -0.506 38.005 38.460 0.083 0.000 0.975 421 Y HN 0.126 nan 8.280 nan 0.000 0.498 422 Y N 0.079 120.488 120.300 0.181 0.000 2.165 422 Y HA -0.273 4.278 4.550 0.002 0.000 0.286 422 Y C 2.578 178.524 175.900 0.078 0.000 1.155 422 Y CA 1.909 60.075 58.100 0.109 0.000 1.164 422 Y CB -0.501 38.005 38.460 0.077 0.000 0.978 422 Y HN 0.032 nan 8.280 nan 0.000 0.513 423 K N 0.036 120.559 120.400 0.205 0.000 2.057 423 K HA -0.220 4.101 4.320 0.002 0.000 0.207 423 K C 2.074 178.718 176.600 0.073 0.000 1.049 423 K CA 1.477 57.831 56.287 0.113 0.000 0.931 423 K CB -0.493 32.051 32.500 0.072 0.000 0.714 423 K HN 0.252 nan 8.250 nan 0.000 0.440 424 L N 1.551 122.808 121.223 0.057 0.000 2.083 424 L HA -0.110 4.231 4.340 0.002 0.000 0.209 424 L C 2.019 178.909 176.870 0.034 0.000 1.083 424 L CA 1.444 56.299 54.840 0.026 0.000 0.752 424 L CB -0.223 41.832 42.059 -0.006 0.000 0.899 424 L HN 0.226 nan 8.230 nan 0.000 0.433 425 I N -0.895 119.700 120.570 0.042 0.000 2.315 425 I HA -0.213 3.958 4.170 0.002 0.000 0.248 425 I C 2.504 178.639 176.117 0.031 0.000 1.117 425 I CA 1.094 62.404 61.300 0.017 0.000 1.404 425 I CB -0.295 37.680 38.000 -0.042 0.000 1.071 425 I HN 0.373 nan 8.210 nan 0.000 0.419 426 E N 1.094 121.327 120.200 0.056 0.000 2.106 426 E HA -0.245 4.106 4.350 0.002 0.000 0.192 426 E C 1.889 178.520 176.600 0.052 0.000 0.984 426 E CA 1.341 57.781 56.400 0.067 0.000 0.806 426 E CB 0.109 29.864 29.700 0.091 0.000 0.750 426 E HN 0.514 nan 8.360 nan 0.000 0.458 427 E N -0.215 120.011 120.200 0.044 0.000 2.106 427 E HA -0.153 4.198 4.350 0.002 0.000 0.192 427 E C 2.247 178.866 176.600 0.031 0.000 0.984 427 E CA 1.021 57.442 56.400 0.034 0.000 0.806 427 E CB -0.195 29.520 29.700 0.026 0.000 0.750 427 E HN 0.275 nan 8.360 nan 0.000 0.458 428 C N 0.010 119.325 119.300 0.026 0.000 2.432 428 C HA -0.102 4.359 4.460 0.002 0.000 0.277 428 C C 2.598 177.610 174.990 0.036 0.000 1.249 428 C CA 0.653 59.684 59.018 0.022 0.000 1.725 428 C CB -0.748 26.999 27.740 0.012 0.000 2.028 428 C HN 0.207 nan 8.230 nan 0.000 0.477 429 V N 0.713 120.652 119.914 0.041 0.000 2.295 429 V HA -0.176 3.945 4.120 0.002 0.000 0.246 429 V C 2.803 178.934 176.094 0.062 0.000 1.049 429 V CA 2.443 64.775 62.300 0.054 0.000 1.024 429 V CB -1.113 30.745 31.823 0.059 0.000 0.648 429 V HN 0.746 nan 8.190 nan 0.000 0.447 430 S N -0.328 115.406 115.700 0.056 0.000 2.372 430 S HA -0.348 4.123 4.470 0.002 0.000 0.227 430 S C 1.981 176.625 174.600 0.072 0.000 1.044 430 S CA 2.306 60.541 58.200 0.058 0.000 1.050 430 S CB -0.388 62.841 63.200 0.048 0.000 0.901 430 S HN 0.721 nan 8.310 nan 0.000 0.447 431 Q N -0.355 119.482 119.800 0.061 0.000 2.369 431 Q HA 0.107 4.448 4.340 0.002 0.000 0.206 431 Q C 2.029 178.080 176.000 0.085 0.000 0.963 431 Q CA 0.975 56.812 55.803 0.056 0.000 0.894 431 Q CB -0.105 28.647 28.738 0.023 0.000 0.965 431 Q HN 0.638 nan 8.270 nan 0.000 0.475 432 I N -0.905 119.727 120.570 0.104 0.000 2.385 432 I HA -0.174 3.997 4.170 0.002 0.000 0.244 432 I C 2.055 178.272 176.117 0.167 0.000 1.089 432 I CA 0.505 61.893 61.300 0.146 0.000 1.410 432 I CB 0.031 38.100 38.000 0.116 0.000 1.117 432 I HN -0.038 nan 8.210 nan 0.000 0.429 433 V N 0.992 120.984 119.914 0.130 0.000 2.307 433 V HA -0.170 3.951 4.120 0.002 0.000 0.245 433 V C 1.404 177.582 176.094 0.140 0.000 1.045 433 V CA 1.216 63.589 62.300 0.122 0.000 1.024 433 V CB -0.311 31.563 31.823 0.084 0.000 0.651 433 V HN 0.282 nan 8.190 nan 0.000 0.449 434 L N 0.696 122.007 121.223 0.146 0.000 2.536 434 L HA 0.240 4.581 4.340 0.002 0.000 0.242 434 L C 0.359 177.417 176.870 0.314 0.000 1.280 434 L CA -0.350 54.616 54.840 0.209 0.000 1.221 434 L CB -0.647 41.508 42.059 0.160 0.000 1.449 434 L HN 0.354 nan 8.230 nan 0.000 0.405 435 H N 1.501 120.669 119.070 0.163 0.000 2.871 435 H HA 0.100 4.658 4.556 0.002 0.000 0.355 435 H C 0.239 175.610 175.328 0.071 0.000 1.092 435 H CA 0.573 56.670 56.048 0.082 0.000 1.420 435 H CB 0.667 30.436 29.762 0.011 0.000 1.400 435 H HN 0.266 nan 8.280 nan 0.000 0.604 436 K N 2.053 122.185 120.400 -0.446 0.000 2.138 436 K HA 0.074 4.395 4.320 0.002 0.000 0.251 436 K C 0.275 176.720 176.600 -0.258 0.000 1.015 436 K CA 0.222 56.085 56.287 -0.707 0.000 0.917 436 K CB 0.457 32.489 32.500 -0.780 0.000 1.021 436 K HN 0.914 nan 8.250 nan 0.000 0.485 437 N N -0.057 118.481 118.700 -0.270 0.000 2.782 437 N HA -0.208 4.533 4.740 0.002 0.000 0.251 437 N C 0.252 175.781 175.510 0.031 0.000 1.101 437 N CA 0.091 53.109 53.050 -0.054 0.000 0.764 437 N CB -1.118 37.368 38.487 -0.001 0.000 1.122 437 N HN 0.947 nan 8.380 nan 0.000 0.561 438 G N -0.315 108.555 108.800 0.116 0.000 2.233 438 G HA2 -0.374 3.587 3.960 0.002 0.000 0.270 438 G HA3 -0.374 3.587 3.960 0.002 0.000 0.270 438 G C 0.270 175.205 174.900 0.059 0.000 1.011 438 G CA 1.225 46.388 45.100 0.105 0.000 0.762 438 G HN 0.945 nan 8.290 nan 0.000 0.511 439 T N -2.829 111.774 114.554 0.082 0.000 2.950 439 T HA 0.629 4.980 4.350 0.002 0.000 0.288 439 T C -0.260 174.393 174.700 -0.078 0.000 1.035 439 T CA -0.656 61.447 62.100 0.005 0.000 1.028 439 T CB 2.452 71.317 68.868 -0.006 0.000 1.109 439 T HN -0.023 nan 8.240 nan 0.000 0.514 440 D N 2.100 122.387 120.400 -0.189 0.000 2.360 440 D HA 0.344 4.985 4.640 0.002 0.000 0.242 440 D C -2.175 173.669 176.300 -0.760 0.000 1.184 440 D CA -1.187 52.615 54.000 -0.330 0.000 0.930 440 D CB 0.390 41.009 40.800 -0.303 0.000 1.161 440 D HN 0.352 nan 8.370 nan 0.000 0.447 441 P HA 0.020 nan 4.420 nan 0.000 0.269 441 P C -0.350 176.364 177.300 -0.976 0.000 1.215 441 P CA -0.191 62.301 63.100 -1.013 0.000 0.780 441 P CB 0.400 31.799 31.700 -0.501 0.000 0.898 442 D N 1.596 121.635 120.400 -0.601 0.000 2.359 442 D HA 0.043 4.684 4.640 0.002 0.000 0.250 442 D C 0.108 176.234 176.300 -0.291 0.000 1.264 442 D CA -0.118 53.630 54.000 -0.419 0.000 0.911 442 D CB -0.380 40.282 40.800 -0.229 0.000 1.056 442 D HN 0.106 nan 8.370 nan 0.000 0.499 443 F N 2.354 122.261 119.950 -0.072 0.000 2.771 443 F HA 0.093 4.621 4.527 0.001 0.000 0.299 443 F C 2.095 177.872 175.800 -0.038 0.000 1.177 443 F CA 0.375 58.343 58.000 -0.053 0.000 1.450 443 F CB -0.096 38.876 39.000 -0.048 0.000 1.114 443 F HN 0.327 nan 8.300 nan 0.000 0.587 444 K N -0.928 119.524 120.400 0.086 0.000 2.348 444 K HA 0.093 4.414 4.320 0.002 0.000 0.194 444 K C 0.513 177.133 176.600 0.032 0.000 1.052 444 K CA 0.063 56.384 56.287 0.055 0.000 1.004 444 K CB 0.238 32.757 32.500 0.032 0.000 0.873 444 K HN 0.210 nan 8.250 nan 0.000 0.523 445 C N 2.922 122.230 119.300 0.014 0.000 2.627 445 C HA 0.199 4.660 4.460 0.002 0.000 0.404 445 C C 1.017 176.032 174.990 0.042 0.000 1.340 445 C CA -0.467 58.561 59.018 0.017 0.000 1.758 445 C CB -0.313 27.422 27.740 -0.009 0.000 2.501 445 C HN 0.292 nan 8.230 nan 0.000 0.588 446 R N 3.153 123.688 120.500 0.058 0.000 2.515 446 R HA 0.201 4.542 4.340 0.002 0.000 0.294 446 R C -0.411 175.953 176.300 0.108 0.000 1.021 446 R CA 0.105 56.244 56.100 0.065 0.000 1.081 446 R CB -0.922 29.412 30.300 0.056 0.000 1.263 446 R HN 0.910 nan 8.270 nan 0.000 0.557 447 H N -0.518 118.554 119.070 0.004 0.000 2.934 447 H HA 0.476 5.033 4.556 0.002 0.000 0.340 447 H C -1.415 173.915 175.328 0.005 0.000 1.008 447 H CA -0.572 55.478 56.048 0.004 0.000 1.317 447 H CB 0.863 30.625 29.762 -0.000 0.000 1.670 447 H HN -0.124 nan 8.280 nan 0.000 0.516 448 L N 3.401 124.397 121.223 -0.378 0.000 2.333 448 L HA 0.436 4.777 4.340 0.002 0.000 0.269 448 L C -0.481 176.236 176.870 -0.256 0.000 1.010 448 L CA -0.528 54.195 54.840 -0.195 0.000 0.818 448 L CB 2.041 44.035 42.059 -0.109 0.000 1.306 448 L HN 0.670 nan 8.230 nan 0.000 0.430 449 Q N 2.731 122.494 119.800 -0.062 0.000 2.339 449 Q HA 0.484 4.825 4.340 0.002 0.000 0.268 449 Q C -1.454 174.533 176.000 -0.021 0.000 1.027 449 Q CA -0.661 55.132 55.803 -0.018 0.000 0.759 449 Q CB 1.198 29.970 28.738 0.057 0.000 1.244 449 Q HN 0.411 nan 8.270 nan 0.000 0.464 450 I N 3.139 123.693 120.570 -0.026 0.000 2.365 450 I HA 0.298 4.468 4.170 0.002 0.000 0.291 450 I C -0.116 175.997 176.117 -0.006 0.000 1.004 450 I CA -0.400 60.891 61.300 -0.016 0.000 1.311 450 I CB 1.181 39.171 38.000 -0.017 0.000 1.401 450 I HN 0.640 nan 8.210 nan 0.000 0.491 451 D N 6.323 126.721 120.400 -0.003 0.000 2.175 451 D HA 0.715 5.356 4.640 0.002 0.000 0.248 451 D C 0.163 176.465 176.300 0.004 0.000 1.047 451 D CA -0.093 53.908 54.000 0.001 0.000 0.883 451 D CB 1.846 42.645 40.800 -0.001 0.000 1.180 451 D HN 0.549 nan 8.370 nan 0.000 0.438 452 I N 0.000 120.573 120.570 0.005 0.000 2.984 452 I HA 0.000 4.171 4.170 0.002 0.000 0.288 452 I CA 0.000 61.303 61.300 0.006 0.000 1.566 452 I CB 0.000 38.001 38.000 0.001 0.000 1.214 452 I HN 0.000 nan 8.210 nan 0.000 0.494