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 3g1o_1_A DATA FIRST_RESID 22 DATA SEQUENCE GDDRELAILA TAENLLEDRP LADISVDDLA KGAGISRPTF YFYFPSKEAV DATA SEQUENCE LLTLLDRVVN QADMALQTLA ENPADTDREN MWRTGINVFF ETFGSHKAVT DATA SEQUENCE RAGQAARATS VEVAELWSTF MQKWIAYTAA VIDAERDRGA APRTLPAHEL DATA SEQUENCE ATALNLMNER TLFASFAGEQ PSVPEARVLD TLVHIWVTSI YGEN 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 22 G HA2 0.000 nan 3.960 nan 0.000 0.244 22 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 22 G C 0.000 174.998 174.900 0.163 0.000 0.946 22 G CA 0.000 45.223 45.100 0.205 0.000 0.502 23 D N 0.271 120.699 120.400 0.045 0.000 2.470 23 D HA 0.051 4.691 4.640 -0.000 0.000 0.238 23 D C 1.136 177.397 176.300 -0.065 0.000 1.054 23 D CA 0.393 54.391 54.000 -0.003 0.000 0.896 23 D CB 0.668 41.480 40.800 0.020 0.000 1.118 23 D HN 0.082 nan 8.370 nan 0.000 0.497 24 D N 0.892 121.260 120.400 -0.053 0.000 2.144 24 D HA -0.070 4.569 4.640 -0.000 0.000 0.200 24 D C 2.106 178.341 176.300 -0.109 0.000 0.978 24 D CA 0.610 54.575 54.000 -0.059 0.000 0.833 24 D CB -0.031 40.749 40.800 -0.032 0.000 0.961 24 D HN 0.124 nan 8.370 nan 0.000 0.470 25 R N 0.498 120.892 120.500 -0.177 0.000 2.096 25 R HA -0.154 4.186 4.340 -0.000 0.000 0.240 25 R C 2.194 178.236 176.300 -0.430 0.000 1.139 25 R CA 1.451 57.366 56.100 -0.308 0.000 0.952 25 R CB -0.163 29.884 30.300 -0.421 0.000 0.854 25 R HN 0.288 nan 8.270 nan 0.000 0.436 26 E N 0.560 120.438 120.200 -0.537 0.000 2.077 26 E HA -0.181 4.168 4.350 -0.000 0.000 0.193 26 E C 1.882 178.457 176.600 -0.041 0.000 0.989 26 E CA 1.023 57.252 56.400 -0.286 0.000 0.800 26 E CB 0.014 29.596 29.700 -0.198 0.000 0.746 26 E HN 0.281 nan 8.360 nan 0.000 0.452 27 L N 0.263 121.450 121.223 -0.059 0.000 2.141 27 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 27 L C 2.573 179.432 176.870 -0.017 0.000 1.094 27 L CA 0.915 55.745 54.840 -0.018 0.000 0.763 27 L CB -0.343 41.703 42.059 -0.021 0.000 0.908 27 L HN 0.198 nan 8.230 nan 0.000 0.437 28 A N 0.347 123.146 122.820 -0.036 0.000 1.898 28 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 28 A C 2.210 179.794 177.584 0.001 0.000 1.181 28 A CA 1.254 53.278 52.037 -0.021 0.000 0.620 28 A CB -0.555 18.428 19.000 -0.028 0.000 0.819 28 A HN 0.316 nan 8.150 nan 0.000 0.442 29 I N -0.264 120.317 120.570 0.018 0.000 2.163 29 I HA -0.299 3.871 4.170 -0.000 0.000 0.243 29 I C 2.410 178.530 176.117 0.005 0.000 1.085 29 I CA 1.319 62.660 61.300 0.068 0.000 1.347 29 I CB -0.400 37.698 38.000 0.162 0.000 1.044 29 I HN 0.287 nan 8.210 nan 0.000 0.408 30 L N 0.385 121.607 121.223 -0.002 0.000 2.017 30 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 30 L C 2.843 179.696 176.870 -0.027 0.000 1.073 30 L CA 1.472 56.291 54.840 -0.036 0.000 0.745 30 L CB -0.754 41.307 42.059 0.004 0.000 0.894 30 L HN 0.258 nan 8.230 nan 0.000 0.432 31 A N -0.593 122.219 122.820 -0.014 0.000 1.902 31 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 31 A C 2.371 179.944 177.584 -0.019 0.000 1.181 31 A CA 2.338 54.366 52.037 -0.014 0.000 0.623 31 A CB -0.963 18.029 19.000 -0.012 0.000 0.818 31 A HN 0.386 nan 8.150 nan 0.000 0.443 32 T N 0.314 114.859 114.554 -0.016 0.000 2.746 32 T HA -0.041 4.309 4.350 -0.000 0.000 0.267 32 T C 2.215 176.897 174.700 -0.029 0.000 1.039 32 T CA 1.619 63.709 62.100 -0.018 0.000 1.142 32 T CB -0.462 68.401 68.868 -0.007 0.000 0.866 32 T HN 0.605 nan 8.240 nan 0.000 0.444 33 A N 1.312 124.111 122.820 -0.035 0.000 1.858 33 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 33 A C 2.207 179.765 177.584 -0.044 0.000 1.190 33 A CA 2.068 54.075 52.037 -0.050 0.000 0.617 33 A CB -0.702 18.250 19.000 -0.079 0.000 0.827 33 A HN 0.608 nan 8.150 nan 0.000 0.443 34 E N 0.003 120.181 120.200 -0.036 0.000 2.051 34 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 34 E C 1.853 178.434 176.600 -0.030 0.000 0.991 34 E CA 1.418 57.803 56.400 -0.025 0.000 0.799 34 E CB -0.281 29.417 29.700 -0.004 0.000 0.748 34 E HN 0.770 nan 8.360 nan 0.000 0.449 35 N N 0.049 118.730 118.700 -0.031 0.000 2.037 35 N HA -0.220 4.520 4.740 -0.000 0.000 0.196 35 N C 1.910 177.400 175.510 -0.035 0.000 1.034 35 N CA 1.562 54.592 53.050 -0.034 0.000 0.861 35 N CB -0.171 38.297 38.487 -0.030 0.000 1.039 35 N HN 0.168 nan 8.380 nan 0.000 0.427 36 L N 0.657 121.859 121.223 -0.035 0.000 2.217 36 L HA -0.046 4.294 4.340 -0.000 0.000 0.211 36 L C 2.018 178.866 176.870 -0.036 0.000 1.107 36 L CA 0.383 55.202 54.840 -0.036 0.000 0.783 36 L CB -0.242 41.793 42.059 -0.040 0.000 0.919 36 L HN 0.238 nan 8.230 nan 0.000 0.442 37 L N -0.435 120.766 121.223 -0.036 0.000 2.191 37 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 37 L C 2.617 179.466 176.870 -0.034 0.000 1.103 37 L CA 0.611 55.430 54.840 -0.035 0.000 0.769 37 L CB -0.429 41.608 42.059 -0.035 0.000 0.908 37 L HN 0.273 nan 8.230 nan 0.000 0.438 38 E N 0.311 120.489 120.200 -0.036 0.000 2.086 38 E HA -0.254 4.096 4.350 -0.000 0.000 0.200 38 E C 1.536 178.118 176.600 -0.030 0.000 1.012 38 E CA 1.651 58.029 56.400 -0.038 0.000 0.812 38 E CB -0.327 29.348 29.700 -0.042 0.000 0.743 38 E HN 0.511 nan 8.360 nan 0.000 0.453 39 D N -0.503 119.880 120.400 -0.028 0.000 2.366 39 D HA 0.057 4.697 4.640 -0.000 0.000 0.205 39 D C 0.389 176.676 176.300 -0.021 0.000 1.022 39 D CA 0.316 54.302 54.000 -0.023 0.000 0.868 39 D CB 0.497 41.283 40.800 -0.023 0.000 0.953 39 D HN 0.124 nan 8.370 nan 0.000 0.514 40 R N -0.577 119.909 120.500 -0.023 0.000 2.716 40 R HA 0.437 4.777 4.340 -0.000 0.000 0.271 40 R C -3.099 173.188 176.300 -0.023 0.000 1.028 40 R CA -1.508 54.579 56.100 -0.021 0.000 0.883 40 R CB 0.600 30.887 30.300 -0.022 0.000 1.250 40 R HN -0.244 nan 8.270 nan 0.000 0.465 41 P HA 0.051 nan 4.420 nan 0.000 0.286 41 P C 0.648 177.933 177.300 -0.025 0.000 1.293 41 P CA -0.610 62.477 63.100 -0.022 0.000 0.770 41 P CB 0.672 32.361 31.700 -0.017 0.000 1.206 42 L N 0.541 121.750 121.223 -0.024 0.000 2.141 42 L HA -0.088 4.252 4.340 -0.000 0.000 0.209 42 L C 2.395 179.252 176.870 -0.022 0.000 1.094 42 L CA 2.115 56.940 54.840 -0.025 0.000 0.763 42 L CB -1.716 40.330 42.059 -0.020 0.000 0.908 42 L HN 0.438 nan 8.230 nan 0.000 0.437 43 A N -1.477 121.333 122.820 -0.016 0.000 2.172 43 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 43 A C 1.306 178.880 177.584 -0.016 0.000 1.154 43 A CA 1.643 53.672 52.037 -0.012 0.000 0.701 43 A CB -0.485 18.511 19.000 -0.007 0.000 0.789 43 A HN 0.508 nan 8.150 nan 0.000 0.465 44 D N -1.238 119.150 120.400 -0.021 0.000 2.469 44 D HA 0.301 4.941 4.640 -0.000 0.000 0.215 44 D C -0.187 176.093 176.300 -0.032 0.000 1.154 44 D CA 0.080 54.067 54.000 -0.023 0.000 0.832 44 D CB 0.449 41.237 40.800 -0.020 0.000 1.008 44 D HN 0.401 nan 8.370 nan 0.000 0.506 45 I N 0.946 121.492 120.570 -0.040 0.000 2.433 45 I HA 0.290 4.460 4.170 -0.000 0.000 0.292 45 I C 0.092 176.165 176.117 -0.074 0.000 1.001 45 I CA -0.682 60.584 61.300 -0.057 0.000 1.119 45 I CB 1.873 39.838 38.000 -0.059 0.000 1.289 45 I HN -0.190 nan 8.210 nan 0.000 0.438 46 S N 3.947 119.590 115.700 -0.096 0.000 2.664 46 S HA 0.429 4.899 4.470 -0.000 0.000 0.304 46 S C 0.872 175.331 174.600 -0.235 0.000 1.099 46 S CA -0.887 57.238 58.200 -0.125 0.000 1.003 46 S CB 2.025 65.173 63.200 -0.087 0.000 1.092 46 S HN 0.333 nan 8.310 nan 0.000 0.525 47 V N 1.126 120.847 119.914 -0.322 0.000 2.324 47 V HA -0.206 3.914 4.120 -0.000 0.000 0.250 47 V C 2.199 178.007 176.094 -0.476 0.000 1.060 47 V CA 2.221 64.123 62.300 -0.664 0.000 1.042 47 V CB -0.809 30.598 31.823 -0.693 0.000 0.650 47 V HN 0.886 nan 8.190 nan 0.000 0.450 48 D N -0.211 120.048 120.400 -0.235 0.000 2.149 48 D HA -0.174 4.466 4.640 -0.000 0.000 0.198 48 D C 1.936 178.161 176.300 -0.125 0.000 0.990 48 D CA 1.394 55.312 54.000 -0.137 0.000 0.839 48 D CB -0.208 40.551 40.800 -0.069 0.000 0.948 48 D HN 0.444 nan 8.370 nan 0.000 0.460 49 D N 0.164 120.485 120.400 -0.133 0.000 2.123 49 D HA -0.105 4.535 4.640 -0.000 0.000 0.196 49 D C 2.327 178.566 176.300 -0.102 0.000 0.992 49 D CA 0.537 54.478 54.000 -0.099 0.000 0.833 49 D CB -0.106 40.641 40.800 -0.090 0.000 0.954 49 D HN 0.278 nan 8.370 nan 0.000 0.455 50 L N 0.279 121.403 121.223 -0.165 0.000 2.162 50 L HA 0.031 4.371 4.340 -0.000 0.000 0.205 50 L C 2.523 179.373 176.870 -0.034 0.000 1.086 50 L CA 0.714 55.486 54.840 -0.112 0.000 0.778 50 L CB -0.250 41.707 42.059 -0.170 0.000 0.928 50 L HN -0.077 nan 8.230 nan 0.000 0.446 51 A N 0.352 123.117 122.820 -0.091 0.000 1.873 51 A HA -0.241 4.079 4.320 -0.000 0.000 0.215 51 A C 2.279 179.877 177.584 0.022 0.000 1.186 51 A CA 1.949 54.004 52.037 0.029 0.000 0.616 51 A CB -0.392 18.611 19.000 0.006 0.000 0.823 51 A HN 0.219 nan 8.150 nan 0.000 0.442 52 K N -0.007 120.384 120.400 -0.015 0.000 2.020 52 K HA -0.104 4.216 4.320 -0.000 0.000 0.212 52 K C 1.914 178.512 176.600 -0.003 0.000 1.050 52 K CA 2.095 58.377 56.287 -0.009 0.000 0.929 52 K CB -1.102 31.385 32.500 -0.023 0.000 0.714 52 K HN 0.308 nan 8.250 nan 0.000 0.443 53 G N -0.596 108.198 108.800 -0.010 0.000 2.432 53 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.219 53 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.219 53 G C 1.480 176.383 174.900 0.005 0.000 1.135 53 G CA 0.943 46.039 45.100 -0.006 0.000 0.767 53 G HN 0.466 nan 8.290 nan 0.000 0.550 54 A N -0.533 122.300 122.820 0.021 0.000 2.178 54 A HA 0.483 4.803 4.320 -0.000 0.000 0.211 54 A C 1.878 179.478 177.584 0.026 0.000 1.157 54 A CA 1.263 53.317 52.037 0.028 0.000 0.780 54 A CB -0.278 18.758 19.000 0.060 0.000 0.828 54 A HN 1.613 nan 8.150 nan 0.000 0.476 55 G N -0.165 108.652 108.800 0.029 0.000 2.204 55 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.244 55 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.244 55 G C 0.011 174.937 174.900 0.044 0.000 1.062 55 G CA 0.367 45.483 45.100 0.027 0.000 0.798 55 G HN 1.447 nan 8.290 nan 0.000 0.496 56 I N -2.993 117.615 120.570 0.064 0.000 3.074 56 I HA 0.880 5.050 4.170 -0.000 0.000 0.310 56 I C 0.367 176.543 176.117 0.098 0.000 1.153 56 I CA -0.789 60.569 61.300 0.096 0.000 0.993 56 I CB 1.926 40.015 38.000 0.148 0.000 1.237 56 I HN 0.338 nan 8.210 nan 0.000 0.443 57 S N 2.054 117.820 115.700 0.111 0.000 2.645 57 S HA 0.388 4.858 4.470 -0.000 0.000 0.266 57 S C 0.903 175.592 174.600 0.149 0.000 1.258 57 S CA -0.413 57.851 58.200 0.106 0.000 0.990 57 S CB 1.822 65.081 63.200 0.098 0.000 0.967 57 S HN 0.906 nan 8.310 nan 0.000 0.556 58 R N 1.227 121.805 120.500 0.131 0.000 2.080 58 R HA -0.015 4.325 4.340 -0.000 0.000 0.236 58 R C -0.776 175.725 176.300 0.336 0.000 1.137 58 R CA 1.749 57.947 56.100 0.164 0.000 0.943 58 R CB -1.480 28.905 30.300 0.142 0.000 0.846 58 R HN 0.627 nan 8.270 nan 0.000 0.431 59 P HA -0.095 nan 4.420 nan 0.000 0.219 59 P C 0.780 178.284 177.300 0.340 0.000 1.146 59 P CA 1.454 64.778 63.100 0.373 0.000 0.808 59 P CB -0.071 31.755 31.700 0.210 0.000 0.779 60 T N -0.406 114.309 114.554 0.269 0.000 2.777 60 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 60 T C 1.410 176.351 174.700 0.402 0.000 1.040 60 T CA 0.920 63.182 62.100 0.269 0.000 1.141 60 T CB -1.035 67.965 68.868 0.221 0.000 0.868 60 T HN 0.018 nan 8.240 nan 0.000 0.444 61 F N 1.263 121.343 119.950 0.218 0.000 2.063 61 F HA -0.277 4.250 4.527 -0.000 0.000 0.298 61 F C 1.800 177.696 175.800 0.160 0.000 1.105 61 F CA 1.494 59.590 58.000 0.160 0.000 1.215 61 F CB -0.514 38.420 39.000 -0.109 0.000 0.972 61 F HN 0.178 nan 8.300 nan 0.000 0.483 62 Y N -1.105 119.431 120.300 0.393 0.000 2.639 62 Y HA -0.137 4.413 4.550 -0.000 0.000 0.297 62 Y C 2.001 177.938 175.900 0.061 0.000 1.151 62 Y CA 1.058 59.297 58.100 0.233 0.000 1.335 62 Y CB -0.958 37.657 38.460 0.259 0.000 0.994 62 Y HN 0.283 nan 8.280 nan 0.000 0.548 63 F N -1.369 118.577 119.950 -0.008 0.000 2.187 63 F HA -0.190 4.336 4.527 -0.000 0.000 0.295 63 F C 1.500 177.015 175.800 -0.475 0.000 1.091 63 F CA 1.364 59.208 58.000 -0.261 0.000 1.308 63 F CB -0.266 38.492 39.000 -0.405 0.000 1.030 63 F HN -0.012 nan 8.300 nan 0.000 0.487 64 Y N -1.325 118.794 120.300 -0.300 0.000 2.314 64 Y HA 0.123 4.673 4.550 -0.000 0.000 0.294 64 Y C -0.005 175.291 175.900 -1.006 0.000 1.119 64 Y CA 0.480 58.187 58.100 -0.655 0.000 1.179 64 Y CB -0.059 38.107 38.460 -0.489 0.000 1.025 64 Y HN -0.184 nan 8.280 nan 0.000 0.541 65 F N -0.472 119.227 119.950 -0.418 0.000 2.581 65 F HA 0.342 4.869 4.527 -0.000 0.000 0.311 65 F C -1.951 173.750 175.800 -0.165 0.000 1.113 65 F CA -2.489 55.285 58.000 -0.378 0.000 0.935 65 F CB 1.841 40.507 39.000 -0.557 0.000 1.232 65 F HN -0.339 nan 8.300 nan 0.000 0.445 66 P HA 0.013 nan 4.420 nan 0.000 0.233 66 P C -0.286 177.274 177.300 0.433 0.000 1.167 66 P CA 0.720 63.998 63.100 0.297 0.000 0.770 66 P CB 0.524 32.324 31.700 0.166 0.000 0.837 67 S N -1.628 114.322 115.700 0.416 0.000 2.611 67 S HA 0.260 4.729 4.470 -0.000 0.000 0.270 67 S C 0.760 175.563 174.600 0.337 0.000 1.131 67 S CA -0.802 57.628 58.200 0.383 0.000 0.826 67 S CB 1.159 64.501 63.200 0.237 0.000 1.095 67 S HN 0.019 nan 8.310 nan 0.000 0.461 68 K N 0.337 120.868 120.400 0.218 0.000 2.211 68 K HA -0.032 4.288 4.320 -0.000 0.000 0.203 68 K C 1.017 177.647 176.600 0.049 0.000 1.050 68 K CA 1.718 58.074 56.287 0.114 0.000 0.945 68 K CB -0.374 32.128 32.500 0.003 0.000 0.732 68 K HN 0.545 nan 8.250 nan 0.000 0.451 69 E N 1.464 121.706 120.200 0.069 0.000 2.150 69 E HA -0.070 4.280 4.350 -0.000 0.000 0.193 69 E C 2.054 178.681 176.600 0.046 0.000 0.985 69 E CA 1.321 57.750 56.400 0.047 0.000 0.814 69 E CB -0.226 29.510 29.700 0.060 0.000 0.752 69 E HN 0.492 nan 8.360 nan 0.000 0.466 70 A N 0.469 123.340 122.820 0.084 0.000 1.969 70 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 70 A C 2.368 179.942 177.584 -0.016 0.000 1.169 70 A CA 1.048 53.156 52.037 0.117 0.000 0.635 70 A CB -0.485 18.662 19.000 0.246 0.000 0.810 70 A HN 0.150 nan 8.150 nan 0.000 0.445 71 V N -0.231 119.519 119.914 -0.272 0.000 2.307 71 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 71 V C 2.447 178.385 176.094 -0.259 0.000 1.045 71 V CA 1.822 63.741 62.300 -0.636 0.000 1.024 71 V CB -0.837 30.615 31.823 -0.618 0.000 0.651 71 V HN 0.579 nan 8.190 nan 0.000 0.449 72 L N 0.116 121.265 121.223 -0.124 0.000 1.989 72 L HA -0.160 4.180 4.340 -0.000 0.000 0.211 72 L C 2.283 179.141 176.870 -0.019 0.000 1.071 72 L CA 2.058 56.863 54.840 -0.059 0.000 0.749 72 L CB -0.972 41.069 42.059 -0.029 0.000 0.890 72 L HN 0.305 nan 8.230 nan 0.000 0.431 73 L N -0.721 120.510 121.223 0.013 0.000 2.034 73 L HA -0.279 4.061 4.340 -0.000 0.000 0.217 73 L C 2.326 179.228 176.870 0.054 0.000 1.077 73 L CA 2.744 57.615 54.840 0.052 0.000 0.769 73 L CB -1.323 40.781 42.059 0.076 0.000 0.890 73 L HN 0.421 nan 8.230 nan 0.000 0.435 74 T N -0.190 114.397 114.554 0.054 0.000 2.746 74 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 74 T C 1.978 176.690 174.700 0.019 0.000 1.039 74 T CA 1.701 63.846 62.100 0.076 0.000 1.142 74 T CB -0.352 68.630 68.868 0.189 0.000 0.866 74 T HN 0.324 nan 8.240 nan 0.000 0.444 75 L N 0.542 121.752 121.223 -0.022 0.000 2.012 75 L HA -0.083 4.257 4.340 -0.000 0.000 0.210 75 L C 2.571 179.414 176.870 -0.046 0.000 1.073 75 L CA 1.186 56.001 54.840 -0.043 0.000 0.748 75 L CB -0.565 41.463 42.059 -0.051 0.000 0.891 75 L HN 0.254 nan 8.230 nan 0.000 0.431 76 L N -0.159 121.062 121.223 -0.004 0.000 2.046 76 L HA -0.280 4.060 4.340 -0.000 0.000 0.208 76 L C 2.173 179.060 176.870 0.027 0.000 1.077 76 L CA 2.021 56.887 54.840 0.042 0.000 0.747 76 L CB -0.360 41.756 42.059 0.094 0.000 0.896 76 L HN 0.375 nan 8.230 nan 0.000 0.432 77 D N -0.488 119.922 120.400 0.016 0.000 2.106 77 D HA -0.237 4.403 4.640 -0.000 0.000 0.191 77 D C 2.283 178.534 176.300 -0.082 0.000 0.997 77 D CA 1.339 55.329 54.000 -0.018 0.000 0.834 77 D CB 0.150 40.969 40.800 0.032 0.000 0.956 77 D HN 0.086 nan 8.370 nan 0.000 0.448 78 R N -0.001 120.453 120.500 -0.077 0.000 2.091 78 R HA -0.089 4.251 4.340 -0.000 0.000 0.238 78 R C 2.445 178.618 176.300 -0.212 0.000 1.136 78 R CA 0.843 56.871 56.100 -0.120 0.000 0.959 78 R CB -0.923 29.313 30.300 -0.106 0.000 0.856 78 R HN 0.261 nan 8.270 nan 0.000 0.437 79 V N 0.605 120.360 119.914 -0.265 0.000 2.358 79 V HA -0.171 3.949 4.120 -0.000 0.000 0.246 79 V C 2.577 178.448 176.094 -0.371 0.000 1.047 79 V CA 1.345 63.390 62.300 -0.425 0.000 1.035 79 V CB -0.445 31.104 31.823 -0.456 0.000 0.658 79 V HN 0.038 nan 8.190 nan 0.000 0.452 80 V N 0.647 120.467 119.914 -0.156 0.000 2.287 80 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 80 V C 2.338 178.291 176.094 -0.235 0.000 1.053 80 V CA 2.231 64.498 62.300 -0.056 0.000 1.027 80 V CB -0.759 30.963 31.823 -0.168 0.000 0.646 80 V HN 0.601 nan 8.190 nan 0.000 0.447 81 N N -0.482 118.035 118.700 -0.304 0.000 2.166 81 N HA -0.216 4.524 4.740 -0.000 0.000 0.186 81 N C 1.935 177.403 175.510 -0.069 0.000 1.019 81 N CA 1.516 54.481 53.050 -0.142 0.000 0.856 81 N CB -0.139 38.306 38.487 -0.069 0.000 0.993 81 N HN 0.603 nan 8.380 nan 0.000 0.426 82 Q N 0.761 120.471 119.800 -0.150 0.000 2.084 82 Q HA -0.061 4.279 4.340 -0.000 0.000 0.202 82 Q C 1.945 177.824 176.000 -0.202 0.000 0.978 82 Q CA 1.442 57.145 55.803 -0.168 0.000 0.844 82 Q CB -0.017 28.581 28.738 -0.233 0.000 0.898 82 Q HN 0.317 nan 8.270 nan 0.000 0.426 83 A N 0.633 123.281 122.820 -0.287 0.000 1.933 83 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 83 A C 1.680 179.094 177.584 -0.283 0.000 1.175 83 A CA 1.854 53.631 52.037 -0.434 0.000 0.628 83 A CB -0.716 17.929 19.000 -0.592 0.000 0.814 83 A HN 0.583 nan 8.150 nan 0.000 0.444 84 D N -0.751 119.719 120.400 0.116 0.000 2.097 84 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 84 D C 2.013 178.412 176.300 0.165 0.000 0.984 84 D CA 1.661 55.899 54.000 0.396 0.000 0.826 84 D CB -0.199 41.031 40.800 0.716 0.000 0.973 84 D HN 0.447 nan 8.370 nan 0.000 0.460 85 M N 0.030 119.676 119.600 0.075 0.000 2.086 85 M HA -0.112 4.368 4.480 -0.000 0.000 0.261 85 M C 2.376 178.662 176.300 -0.024 0.000 1.067 85 M CA 1.523 56.839 55.300 0.026 0.000 1.116 85 M CB -0.294 32.309 32.600 0.006 0.000 1.348 85 M HN 0.112 nan 8.290 nan 0.000 0.407 86 A N 0.498 123.272 122.820 -0.076 0.000 1.892 86 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 86 A C 2.104 179.631 177.584 -0.095 0.000 1.188 86 A CA 1.715 53.690 52.037 -0.103 0.000 0.631 86 A CB -0.990 17.914 19.000 -0.161 0.000 0.822 86 A HN 0.450 nan 8.150 nan 0.000 0.447 87 L N -0.207 120.944 121.223 -0.121 0.000 2.042 87 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 87 L C 2.412 179.269 176.870 -0.021 0.000 1.076 87 L CA 2.418 57.227 54.840 -0.050 0.000 0.749 87 L CB -0.784 41.271 42.059 -0.006 0.000 0.893 87 L HN 0.530 nan 8.230 nan 0.000 0.432 88 Q N -1.539 118.245 119.800 -0.026 0.000 2.224 88 Q HA -0.159 4.181 4.340 -0.000 0.000 0.203 88 Q C 1.945 177.919 176.000 -0.043 0.000 0.970 88 Q CA 1.881 57.647 55.803 -0.061 0.000 0.865 88 Q CB -0.111 28.607 28.738 -0.034 0.000 0.922 88 Q HN 0.553 nan 8.270 nan 0.000 0.445 89 T N 1.161 115.697 114.554 -0.029 0.000 2.708 89 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 89 T C 1.754 176.444 174.700 -0.016 0.000 1.037 89 T CA 0.888 62.975 62.100 -0.022 0.000 1.146 89 T CB -0.180 68.673 68.868 -0.026 0.000 0.865 89 T HN 0.218 nan 8.240 nan 0.000 0.435 90 L N 0.677 121.892 121.223 -0.014 0.000 2.131 90 L HA -0.081 4.258 4.340 -0.000 0.000 0.210 90 L C 2.951 179.833 176.870 0.020 0.000 1.092 90 L CA 1.099 55.938 54.840 -0.002 0.000 0.759 90 L CB -0.627 41.433 42.059 0.001 0.000 0.903 90 L HN 0.260 nan 8.230 nan 0.000 0.435 91 A N -0.226 122.607 122.820 0.022 0.000 2.014 91 A HA -0.157 4.162 4.320 -0.000 0.000 0.218 91 A C 2.053 179.670 177.584 0.055 0.000 1.163 91 A CA 1.228 53.305 52.037 0.066 0.000 0.652 91 A CB -0.223 18.700 19.000 -0.129 0.000 0.808 91 A HN 0.457 nan 8.150 nan 0.000 0.449 92 E N -0.198 120.010 120.200 0.014 0.000 2.318 92 E HA 0.019 4.369 4.350 -0.000 0.000 0.193 92 E C -0.218 176.391 176.600 0.014 0.000 0.998 92 E CA 0.012 56.421 56.400 0.014 0.000 0.859 92 E CB 0.066 29.766 29.700 -0.000 0.000 0.812 92 E HN 0.667 nan 8.360 nan 0.000 0.492 93 N N 2.307 121.012 118.700 0.010 0.000 2.425 93 N HA 0.145 4.885 4.740 -0.000 0.000 0.268 93 N C -2.334 173.176 175.510 -0.000 0.000 0.991 93 N CA -1.361 51.691 53.050 0.002 0.000 0.931 93 N CB 1.347 39.832 38.487 -0.004 0.000 1.130 93 N HN -0.055 nan 8.380 nan 0.000 0.493 94 P HA 0.112 nan 4.420 nan 0.000 0.236 94 P C -0.414 176.875 177.300 -0.018 0.000 1.709 94 P CA -0.197 62.898 63.100 -0.009 0.000 0.942 94 P CB -0.310 31.389 31.700 -0.002 0.000 1.615 95 A N 2.037 124.844 122.820 -0.021 0.000 2.568 95 A HA -0.105 4.215 4.320 -0.000 0.000 0.273 95 A C 0.266 177.834 177.584 -0.028 0.000 0.978 95 A CA 0.275 52.298 52.037 -0.024 0.000 0.946 95 A CB -1.011 17.972 19.000 -0.028 0.000 0.842 95 A HN 0.480 nan 8.150 nan 0.000 0.484 96 D N 2.297 122.685 120.400 -0.021 0.000 2.363 96 D HA 0.450 5.090 4.640 -0.000 0.000 0.263 96 D C 0.111 176.397 176.300 -0.023 0.000 1.258 96 D CA 0.591 54.579 54.000 -0.020 0.000 0.907 96 D CB 0.670 41.462 40.800 -0.014 0.000 1.107 96 D HN 0.391 nan 8.370 nan 0.000 0.495 97 T N 0.882 115.419 114.554 -0.028 0.000 2.686 97 T HA 0.300 4.650 4.350 -0.000 0.000 0.308 97 T C -1.856 172.821 174.700 -0.037 0.000 1.667 97 T CA -0.920 61.161 62.100 -0.031 0.000 0.987 97 T CB 0.705 69.553 68.868 -0.033 0.000 1.652 97 T HN 0.560 nan 8.240 nan 0.000 0.496 98 D N 0.506 120.885 120.400 -0.036 0.000 2.354 98 D HA 0.321 4.961 4.640 -0.000 0.000 0.247 98 D C 1.611 177.879 176.300 -0.053 0.000 1.138 98 D CA -0.622 53.350 54.000 -0.047 0.000 0.958 98 D CB 0.575 41.349 40.800 -0.044 0.000 1.144 98 D HN 0.728 nan 8.370 nan 0.000 0.458 99 R N 0.530 120.982 120.500 -0.080 0.000 2.119 99 R HA -0.290 4.050 4.340 -0.000 0.000 0.246 99 R C 1.716 178.070 176.300 0.090 0.000 1.146 99 R CA 1.700 57.769 56.100 -0.052 0.000 0.962 99 R CB -0.709 29.408 30.300 -0.305 0.000 0.863 99 R HN 0.727 nan 8.270 nan 0.000 0.442 100 E N 0.908 121.141 120.200 0.054 0.000 2.072 100 E HA -0.220 4.130 4.350 -0.000 0.000 0.191 100 E C 1.693 178.357 176.600 0.107 0.000 0.985 100 E CA 1.315 57.794 56.400 0.131 0.000 0.801 100 E CB -0.071 29.666 29.700 0.063 0.000 0.750 100 E HN 0.358 nan 8.360 nan 0.000 0.452 101 N N 0.323 119.043 118.700 0.033 0.000 2.166 101 N HA -0.173 4.567 4.740 -0.000 0.000 0.186 101 N C 1.841 177.341 175.510 -0.017 0.000 1.019 101 N CA 1.312 54.366 53.050 0.007 0.000 0.856 101 N CB -0.166 38.313 38.487 -0.013 0.000 0.993 101 N HN 0.247 nan 8.380 nan 0.000 0.426 102 M N -1.277 118.283 119.600 -0.067 0.000 2.080 102 M HA -0.176 4.304 4.480 -0.000 0.000 0.260 102 M C 1.401 177.567 176.300 -0.222 0.000 1.068 102 M CA 1.671 56.855 55.300 -0.194 0.000 1.109 102 M CB -0.270 32.131 32.600 -0.331 0.000 1.342 102 M HN 0.248 nan 8.290 nan 0.000 0.405 103 W N 0.070 121.375 121.300 0.008 0.000 2.388 103 W HA -0.069 4.591 4.660 0.000 0.000 0.294 103 W C 2.619 179.045 176.519 -0.154 0.000 1.212 103 W CA 1.255 58.561 57.345 -0.066 0.000 1.271 103 W CB -0.434 29.024 29.460 -0.002 0.000 1.126 103 W HN 0.268 nan 8.180 nan 0.000 0.535 104 R N 0.748 121.307 120.500 0.098 0.000 2.083 104 R HA -0.219 4.121 4.340 -0.000 0.000 0.237 104 R C 2.323 178.617 176.300 -0.010 0.000 1.137 104 R CA 2.589 58.694 56.100 0.008 0.000 0.951 104 R CB -0.918 29.388 30.300 0.010 0.000 0.851 104 R HN 0.236 nan 8.270 nan 0.000 0.434 105 T N -2.495 112.055 114.554 -0.007 0.000 2.867 105 T HA -0.019 4.331 4.350 -0.000 0.000 0.268 105 T C 1.904 176.610 174.700 0.010 0.000 1.057 105 T CA 1.228 63.326 62.100 -0.004 0.000 1.136 105 T CB -0.466 68.392 68.868 -0.017 0.000 0.874 105 T HN 0.429 nan 8.240 nan 0.000 0.466 106 G N 1.537 110.340 108.800 0.006 0.000 2.404 106 G HA2 0.011 3.971 3.960 -0.000 0.000 0.214 106 G HA3 0.011 3.971 3.960 -0.000 0.000 0.214 106 G C 1.567 176.531 174.900 0.107 0.000 1.189 106 G CA 0.704 45.835 45.100 0.052 0.000 0.789 106 G HN 0.567 nan 8.290 nan 0.000 0.533 107 I N 1.072 121.633 120.570 -0.015 0.000 2.194 107 I HA -0.280 3.889 4.170 -0.000 0.000 0.246 107 I C 2.590 178.806 176.117 0.165 0.000 1.093 107 I CA 1.281 62.563 61.300 -0.030 0.000 1.355 107 I CB -0.362 37.487 38.000 -0.252 0.000 1.046 107 I HN 0.240 nan 8.210 nan 0.000 0.413 108 N N 1.062 119.826 118.700 0.107 0.000 2.192 108 N HA -0.180 4.560 4.740 -0.000 0.000 0.188 108 N C 1.951 177.587 175.510 0.211 0.000 1.013 108 N CA 1.433 54.587 53.050 0.173 0.000 0.863 108 N CB 0.120 38.662 38.487 0.091 0.000 0.990 108 N HN 0.145 nan 8.380 nan 0.000 0.430 109 V N 0.675 120.656 119.914 0.111 0.000 2.324 109 V HA -0.249 3.871 4.120 -0.000 0.000 0.250 109 V C 1.803 177.837 176.094 -0.101 0.000 1.060 109 V CA 1.780 64.043 62.300 -0.061 0.000 1.042 109 V CB -0.722 30.974 31.823 -0.211 0.000 0.650 109 V HN 0.251 nan 8.190 nan 0.000 0.450 110 F N -1.366 118.677 119.950 0.155 0.000 2.187 110 F HA 0.011 4.538 4.527 0.000 0.000 0.295 110 F C 2.104 178.223 175.800 0.531 0.000 1.091 110 F CA 1.352 59.562 58.000 0.350 0.000 1.308 110 F CB -0.813 38.323 39.000 0.227 0.000 1.030 110 F HN 0.080 nan 8.300 nan 0.000 0.487 111 F N 1.389 121.623 119.950 0.473 0.000 2.087 111 F HA -0.279 4.248 4.527 -0.000 0.000 0.299 111 F C 2.410 178.436 175.800 0.378 0.000 1.100 111 F CA 1.837 60.126 58.000 0.482 0.000 1.226 111 F CB -0.110 39.059 39.000 0.283 0.000 0.983 111 F HN -0.103 nan 8.300 nan 0.000 0.479 112 E N -0.370 119.990 120.200 0.265 0.000 2.051 112 E HA -0.103 4.247 4.350 -0.000 0.000 0.189 112 E C 2.254 178.836 176.600 -0.031 0.000 0.979 112 E CA 1.643 58.073 56.400 0.051 0.000 0.803 112 E CB -0.791 28.965 29.700 0.093 0.000 0.761 112 E HN 0.391 nan 8.360 nan 0.000 0.451 113 T N 1.280 115.823 114.554 -0.018 0.000 2.614 113 T HA -0.128 4.222 4.350 -0.000 0.000 0.263 113 T C 1.833 176.462 174.700 -0.119 0.000 1.055 113 T CA 1.399 63.419 62.100 -0.133 0.000 1.162 113 T CB -0.568 68.081 68.868 -0.364 0.000 0.863 113 T HN 0.071 nan 8.240 nan 0.000 0.414 114 F N 1.387 121.419 119.950 0.136 0.000 2.171 114 F HA 0.072 4.599 4.527 0.000 0.000 0.300 114 F C 2.741 178.389 175.800 -0.254 0.000 1.090 114 F CA 0.903 58.990 58.000 0.145 0.000 1.293 114 F CB -0.879 38.438 39.000 0.528 0.000 1.013 114 F HN 0.256 nan 8.300 nan 0.000 0.486 115 G N -1.361 107.207 108.800 -0.385 0.000 2.470 115 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.220 115 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.220 115 G C 1.610 176.158 174.900 -0.586 0.000 1.121 115 G CA 1.009 45.482 45.100 -1.045 0.000 0.766 115 G HN 0.332 nan 8.290 nan 0.000 0.553 116 S N -0.215 115.270 115.700 -0.359 0.000 2.593 116 S HA 0.126 4.596 4.470 -0.000 0.000 0.217 116 S C 0.436 174.631 174.600 -0.676 0.000 0.966 116 S CA -0.152 57.799 58.200 -0.416 0.000 0.914 116 S CB -0.004 63.003 63.200 -0.321 0.000 0.776 116 S HN 0.558 nan 8.310 nan 0.000 0.523 117 H N 0.021 118.947 119.070 -0.239 0.000 2.823 117 H HA 0.264 4.819 4.556 -0.000 0.000 0.222 117 H C 0.307 175.537 175.328 -0.164 0.000 1.414 117 H CA -0.234 55.708 56.048 -0.177 0.000 1.289 117 H CB 0.321 29.983 29.762 -0.167 0.000 1.970 117 H HN 0.163 nan 8.280 nan 0.000 0.517 118 K N 0.767 121.068 120.400 -0.165 0.000 2.097 118 K HA -0.023 4.297 4.320 -0.000 0.000 0.205 118 K C 2.136 178.696 176.600 -0.067 0.000 1.050 118 K CA 1.192 57.384 56.287 -0.158 0.000 0.938 118 K CB 0.374 32.752 32.500 -0.203 0.000 0.718 118 K HN 0.258 nan 8.250 nan 0.000 0.442 119 A N 0.802 123.587 122.820 -0.058 0.000 1.873 119 A HA -0.110 4.210 4.320 -0.000 0.000 0.215 119 A C 2.314 179.879 177.584 -0.033 0.000 1.186 119 A CA 1.305 53.317 52.037 -0.041 0.000 0.616 119 A CB -0.654 18.321 19.000 -0.041 0.000 0.823 119 A HN 0.060 nan 8.150 nan 0.000 0.442 120 V N -0.045 119.862 119.914 -0.011 0.000 2.392 120 V HA -0.234 3.886 4.120 -0.000 0.000 0.249 120 V C 2.728 178.812 176.094 -0.018 0.000 1.059 120 V CA 2.475 64.771 62.300 -0.006 0.000 1.051 120 V CB -1.241 30.590 31.823 0.013 0.000 0.658 120 V HN 0.616 nan 8.190 nan 0.000 0.455 121 T N -0.369 114.175 114.554 -0.016 0.000 2.737 121 T HA -0.201 4.148 4.350 -0.000 0.000 0.265 121 T C 2.029 176.590 174.700 -0.231 0.000 1.038 121 T CA 1.765 63.798 62.100 -0.113 0.000 1.144 121 T CB -0.237 68.564 68.868 -0.111 0.000 0.866 121 T HN 0.453 nan 8.240 nan 0.000 0.434 122 R N 1.146 121.564 120.500 -0.137 0.000 2.082 122 R HA -0.084 4.256 4.340 -0.000 0.000 0.234 122 R C 2.597 178.837 176.300 -0.100 0.000 1.136 122 R CA 1.698 57.735 56.100 -0.106 0.000 0.935 122 R CB -0.604 29.669 30.300 -0.044 0.000 0.842 122 R HN 0.341 nan 8.270 nan 0.000 0.430 123 A N 0.354 123.130 122.820 -0.073 0.000 1.883 123 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 123 A C 2.446 179.990 177.584 -0.067 0.000 1.186 123 A CA 1.807 53.810 52.037 -0.057 0.000 0.624 123 A CB -1.397 17.578 19.000 -0.042 0.000 0.822 123 A HN 0.639 nan 8.150 nan 0.000 0.444 124 G N -1.305 107.449 108.800 -0.078 0.000 2.442 124 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.219 124 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.219 124 G C 1.579 176.384 174.900 -0.158 0.000 1.141 124 G CA 1.034 46.087 45.100 -0.079 0.000 0.763 124 G HN 0.459 nan 8.290 nan 0.000 0.554 125 Q N 0.500 120.154 119.800 -0.244 0.000 2.046 125 Q HA 0.014 4.354 4.340 -0.000 0.000 0.200 125 Q C 3.006 178.918 176.000 -0.147 0.000 0.975 125 Q CA 1.446 57.082 55.803 -0.277 0.000 0.836 125 Q CB -0.789 27.784 28.738 -0.275 0.000 0.896 125 Q HN 0.441 nan 8.270 nan 0.000 0.428 126 A N 1.029 123.790 122.820 -0.098 0.000 1.933 126 A HA -0.048 4.272 4.320 -0.000 0.000 0.218 126 A C 2.225 179.785 177.584 -0.039 0.000 1.175 126 A CA 1.694 53.698 52.037 -0.055 0.000 0.628 126 A CB -0.585 18.391 19.000 -0.039 0.000 0.814 126 A HN 0.343 nan 8.150 nan 0.000 0.444 127 A N -0.027 122.769 122.820 -0.040 0.000 2.216 127 A HA -0.113 4.207 4.320 -0.000 0.000 0.214 127 A C 2.113 179.696 177.584 -0.001 0.000 1.160 127 A CA 1.315 53.344 52.037 -0.014 0.000 0.725 127 A CB -0.567 18.429 19.000 -0.005 0.000 0.784 127 A HN 0.534 nan 8.150 nan 0.000 0.472 128 R N 0.335 120.823 120.500 -0.020 0.000 2.120 128 R HA -0.057 4.283 4.340 -0.000 0.000 0.234 128 R C 1.666 177.978 176.300 0.020 0.000 1.123 128 R CA 1.707 57.810 56.100 0.006 0.000 0.975 128 R CB -0.594 29.688 30.300 -0.029 0.000 0.866 128 R HN 0.374 nan 8.270 nan 0.000 0.446 129 A N 0.197 123.021 122.820 0.008 0.000 2.169 129 A HA 0.004 4.324 4.320 -0.000 0.000 0.212 129 A C 1.513 179.108 177.584 0.018 0.000 1.153 129 A CA 1.189 53.234 52.037 0.013 0.000 0.756 129 A CB -0.088 18.915 19.000 0.005 0.000 0.813 129 A HN 0.613 nan 8.150 nan 0.000 0.471 130 T N -5.063 109.503 114.554 0.020 0.000 3.087 130 T HA 0.346 4.696 4.350 -0.000 0.000 0.283 130 T C 0.276 174.994 174.700 0.031 0.000 0.956 130 T CA 0.546 62.660 62.100 0.023 0.000 0.894 130 T CB 0.029 68.908 68.868 0.018 0.000 1.160 130 T HN 0.307 nan 8.240 nan 0.000 0.532 131 S N 1.510 117.232 115.700 0.037 0.000 2.779 131 S HA 0.446 4.915 4.470 -0.000 0.000 0.293 131 S C 1.103 175.737 174.600 0.056 0.000 1.150 131 S CA -0.234 57.994 58.200 0.046 0.000 1.057 131 S CB 1.344 64.573 63.200 0.048 0.000 1.021 131 S HN 0.509 nan 8.310 nan 0.000 0.485 132 V N 3.231 123.178 119.914 0.054 0.000 2.626 132 V HA -0.010 4.110 4.120 -0.000 0.000 0.252 132 V C 1.736 177.874 176.094 0.073 0.000 1.067 132 V CA 1.737 64.073 62.300 0.060 0.000 1.081 132 V CB -0.971 30.882 31.823 0.050 0.000 0.686 132 V HN 0.758 nan 8.190 nan 0.000 0.468 133 E N 0.970 121.213 120.200 0.073 0.000 2.072 133 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 133 E C 2.218 178.883 176.600 0.109 0.000 0.985 133 E CA 1.505 57.956 56.400 0.084 0.000 0.801 133 E CB -0.461 29.286 29.700 0.078 0.000 0.750 133 E HN 0.505 nan 8.360 nan 0.000 0.452 134 V N 1.073 121.050 119.914 0.105 0.000 2.358 134 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 134 V C 2.225 178.423 176.094 0.174 0.000 1.047 134 V CA 1.787 64.165 62.300 0.130 0.000 1.035 134 V CB -0.739 31.137 31.823 0.088 0.000 0.658 134 V HN 0.362 nan 8.190 nan 0.000 0.452 135 A N -0.571 122.332 122.820 0.139 0.000 1.902 135 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 135 A C 2.211 179.908 177.584 0.187 0.000 1.181 135 A CA 2.138 54.272 52.037 0.162 0.000 0.623 135 A CB -0.502 18.564 19.000 0.109 0.000 0.818 135 A HN 0.600 nan 8.150 nan 0.000 0.443 136 E N -0.839 119.446 120.200 0.142 0.000 2.051 136 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 136 E C 1.919 178.609 176.600 0.150 0.000 0.991 136 E CA 1.200 57.670 56.400 0.118 0.000 0.799 136 E CB -0.212 29.541 29.700 0.087 0.000 0.748 136 E HN 0.463 nan 8.360 nan 0.000 0.449 137 L N 0.698 122.039 121.223 0.196 0.000 1.990 137 L HA -0.215 4.125 4.340 -0.000 0.000 0.213 137 L C 2.025 179.090 176.870 0.324 0.000 1.072 137 L CA 1.964 56.961 54.840 0.262 0.000 0.755 137 L CB -0.756 41.456 42.059 0.254 0.000 0.889 137 L HN 0.413 nan 8.230 nan 0.000 0.432 138 W N -0.398 120.992 121.300 0.151 0.000 2.355 138 W HA -0.260 4.400 4.660 -0.000 0.000 0.309 138 W C 2.736 179.318 176.519 0.105 0.000 1.206 138 W CA 1.910 59.346 57.345 0.150 0.000 1.284 138 W CB -0.501 29.045 29.460 0.143 0.000 1.145 138 W HN 0.420 nan 8.180 nan 0.000 0.502 139 S N 0.034 115.834 115.700 0.168 0.000 2.365 139 S HA -0.219 4.251 4.470 -0.000 0.000 0.225 139 S C 1.759 176.302 174.600 -0.094 0.000 1.039 139 S CA 2.572 60.796 58.200 0.040 0.000 1.033 139 S CB -0.728 62.523 63.200 0.084 0.000 0.887 139 S HN 0.287 nan 8.310 nan 0.000 0.447 140 T N 1.221 115.724 114.554 -0.085 0.000 2.652 140 T HA -0.069 4.281 4.350 -0.000 0.000 0.267 140 T C 1.392 175.807 174.700 -0.475 0.000 1.039 140 T CA 1.884 63.842 62.100 -0.236 0.000 1.153 140 T CB -0.600 68.134 68.868 -0.223 0.000 0.863 140 T HN 0.472 nan 8.240 nan 0.000 0.428 141 F N 0.708 120.330 119.950 -0.545 0.000 2.186 141 F HA 0.008 4.535 4.527 -0.000 0.000 0.299 141 F C 2.509 177.556 175.800 -1.255 0.000 1.090 141 F CA 0.678 58.041 58.000 -1.062 0.000 1.307 141 F CB -0.510 37.711 39.000 -1.297 0.000 1.019 141 F HN 0.039 nan 8.300 nan 0.000 0.489 142 M N -0.018 119.139 119.600 -0.739 0.000 2.108 142 M HA -0.258 4.222 4.480 -0.000 0.000 0.261 142 M C 2.156 178.337 176.300 -0.199 0.000 1.066 142 M CA 1.702 56.767 55.300 -0.391 0.000 1.107 142 M CB -1.366 31.063 32.600 -0.284 0.000 1.356 142 M HN 0.278 nan 8.290 nan 0.000 0.406 143 Q N -0.459 119.218 119.800 -0.205 0.000 2.061 143 Q HA -0.206 4.134 4.340 -0.000 0.000 0.204 143 Q C 2.204 178.159 176.000 -0.074 0.000 0.984 143 Q CA 1.483 57.228 55.803 -0.097 0.000 0.846 143 Q CB -0.236 28.450 28.738 -0.087 0.000 0.902 143 Q HN 0.476 nan 8.270 nan 0.000 0.421 144 K N -0.049 120.222 120.400 -0.215 0.000 2.032 144 K HA -0.176 4.144 4.320 -0.000 0.000 0.209 144 K C 1.828 178.511 176.600 0.138 0.000 1.048 144 K CA 1.383 57.596 56.287 -0.124 0.000 0.927 144 K CB -0.008 32.291 32.500 -0.336 0.000 0.712 144 K HN 0.278 nan 8.250 nan 0.000 0.441 145 W N 0.883 122.252 121.300 0.114 0.000 2.388 145 W HA -0.063 4.597 4.660 -0.000 0.000 0.294 145 W C 1.928 178.536 176.519 0.148 0.000 1.212 145 W CA 0.432 57.882 57.345 0.174 0.000 1.271 145 W CB -0.866 28.664 29.460 0.117 0.000 1.126 145 W HN 0.084 nan 8.180 nan 0.000 0.535 146 I N 0.552 121.269 120.570 0.246 0.000 2.179 146 I HA -0.307 3.863 4.170 -0.000 0.000 0.242 146 I C 2.626 178.783 176.117 0.067 0.000 1.088 146 I CA 1.738 63.078 61.300 0.066 0.000 1.357 146 I CB -0.962 36.971 38.000 -0.112 0.000 1.051 146 I HN -0.158 nan 8.210 nan 0.000 0.409 147 A N 0.064 122.982 122.820 0.163 0.000 1.883 147 A HA -0.303 4.017 4.320 -0.000 0.000 0.217 147 A C 2.313 180.050 177.584 0.255 0.000 1.186 147 A CA 1.774 53.953 52.037 0.235 0.000 0.624 147 A CB -1.137 17.992 19.000 0.215 0.000 0.822 147 A HN 0.484 nan 8.150 nan 0.000 0.444 148 Y N 1.234 121.646 120.300 0.187 0.000 2.224 148 Y HA -0.163 4.387 4.550 -0.000 0.000 0.289 148 Y C 2.785 178.829 175.900 0.239 0.000 1.146 148 Y CA 1.962 60.185 58.100 0.205 0.000 1.182 148 Y CB -0.742 37.863 38.460 0.241 0.000 0.983 148 Y HN 0.344 nan 8.280 nan 0.000 0.524 149 T N 0.009 114.707 114.554 0.239 0.000 2.708 149 T HA -0.175 4.175 4.350 -0.000 0.000 0.266 149 T C 2.140 176.929 174.700 0.149 0.000 1.037 149 T CA 1.433 63.704 62.100 0.285 0.000 1.146 149 T CB -0.698 68.361 68.868 0.319 0.000 0.865 149 T HN 0.429 nan 8.240 nan 0.000 0.435 150 A N 1.422 124.281 122.820 0.065 0.000 1.930 150 A HA 0.196 4.516 4.320 -0.000 0.000 0.217 150 A C 2.647 180.254 177.584 0.037 0.000 1.175 150 A CA 1.736 53.796 52.037 0.037 0.000 0.627 150 A CB -1.082 17.963 19.000 0.075 0.000 0.815 150 A HN 0.494 nan 8.150 nan 0.000 0.443 151 A N -0.518 122.309 122.820 0.011 0.000 1.940 151 A HA -0.053 4.267 4.320 -0.000 0.000 0.219 151 A C 2.226 179.755 177.584 -0.092 0.000 1.176 151 A CA 1.999 54.010 52.037 -0.043 0.000 0.631 151 A CB -0.845 18.118 19.000 -0.061 0.000 0.814 151 A HN 0.402 nan 8.150 nan 0.000 0.446 152 V N -0.143 119.684 119.914 -0.144 0.000 2.323 152 V HA -0.200 3.920 4.120 -0.000 0.000 0.244 152 V C 2.391 178.554 176.094 0.116 0.000 1.041 152 V CA 1.737 63.995 62.300 -0.070 0.000 1.025 152 V CB -0.637 31.095 31.823 -0.153 0.000 0.656 152 V HN 0.562 nan 8.190 nan 0.000 0.451 153 I N 0.289 120.971 120.570 0.186 0.000 2.208 153 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 153 I C 2.311 178.452 176.117 0.041 0.000 1.097 153 I CA 1.665 63.031 61.300 0.110 0.000 1.363 153 I CB -0.466 37.529 38.000 -0.008 0.000 1.051 153 I HN 0.318 nan 8.210 nan 0.000 0.413 154 D N 0.932 121.348 120.400 0.027 0.000 2.104 154 D HA -0.174 4.466 4.640 -0.000 0.000 0.194 154 D C 2.272 178.587 176.300 0.025 0.000 0.994 154 D CA 1.654 55.665 54.000 0.017 0.000 0.830 154 D CB -0.252 40.558 40.800 0.017 0.000 0.959 154 D HN 0.360 nan 8.370 nan 0.000 0.452 155 A N 1.479 124.315 122.820 0.026 0.000 1.865 155 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 155 A C 2.051 179.666 177.584 0.052 0.000 1.191 155 A CA 1.604 53.659 52.037 0.030 0.000 0.623 155 A CB -0.486 18.522 19.000 0.014 0.000 0.826 155 A HN 0.093 nan 8.150 nan 0.000 0.444 156 E N -0.157 120.093 120.200 0.082 0.000 2.097 156 E HA -0.226 4.124 4.350 -0.000 0.000 0.196 156 E C 2.211 178.867 176.600 0.092 0.000 1.000 156 E CA 1.439 57.916 56.400 0.128 0.000 0.804 156 E CB -0.367 29.455 29.700 0.202 0.000 0.740 156 E HN 0.645 nan 8.360 nan 0.000 0.454 157 R N 0.543 121.073 120.500 0.050 0.000 2.066 157 R HA -0.113 4.227 4.340 -0.000 0.000 0.232 157 R C 2.070 178.390 176.300 0.033 0.000 1.131 157 R CA 1.320 57.438 56.100 0.030 0.000 0.955 157 R CB -0.174 30.129 30.300 0.004 0.000 0.851 157 R HN 0.112 nan 8.270 nan 0.000 0.432 158 D N 0.572 120.991 120.400 0.030 0.000 2.133 158 D HA -0.200 4.440 4.640 -0.000 0.000 0.192 158 D C 1.702 178.021 176.300 0.032 0.000 1.001 158 D CA 1.486 55.502 54.000 0.027 0.000 0.844 158 D CB -0.173 40.642 40.800 0.025 0.000 0.944 158 D HN 0.390 nan 8.370 nan 0.000 0.447 159 R N -0.148 120.377 120.500 0.042 0.000 2.319 159 R HA 0.217 4.557 4.340 -0.000 0.000 0.204 159 R C 1.210 177.538 176.300 0.048 0.000 0.954 159 R CA 0.738 56.863 56.100 0.042 0.000 1.066 159 R CB -0.230 30.098 30.300 0.045 0.000 0.991 159 R HN 0.064 nan 8.270 nan 0.000 0.486 160 G N 0.184 109.015 108.800 0.051 0.000 2.160 160 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.251 160 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.251 160 G C 0.778 175.725 174.900 0.078 0.000 1.008 160 G CA 0.295 45.427 45.100 0.053 0.000 0.724 160 G HN 0.558 nan 8.290 nan 0.000 0.514 161 A N -1.160 121.727 122.820 0.113 0.000 2.030 161 A HA 0.764 5.084 4.320 -0.000 0.000 0.215 161 A C 1.417 179.175 177.584 0.290 0.000 1.164 161 A CA 1.870 54.016 52.037 0.181 0.000 0.697 161 A CB 0.175 19.301 19.000 0.210 0.000 0.827 161 A HN 2.141 nan 8.150 nan 0.000 0.457 162 A N 0.299 123.231 122.820 0.188 0.000 2.393 162 A HA 0.693 5.013 4.320 -0.000 0.000 0.306 162 A C -3.095 174.504 177.584 0.026 0.000 1.050 162 A CA -1.771 50.325 52.037 0.098 0.000 0.724 162 A CB 1.174 20.112 19.000 -0.104 0.000 1.248 162 A HN 0.088 nan 8.150 nan 0.000 0.424 163 P HA 0.296 nan 4.420 nan 0.000 0.277 163 P C -0.860 176.419 177.300 -0.034 0.000 1.240 163 P CA -0.398 62.698 63.100 -0.006 0.000 0.798 163 P CB 0.634 32.333 31.700 -0.002 0.000 0.979 164 R N 1.249 121.734 120.500 -0.024 0.000 2.612 164 R HA 0.176 4.516 4.340 -0.000 0.000 0.273 164 R C 1.137 177.414 176.300 -0.038 0.000 1.376 164 R CA 0.014 56.095 56.100 -0.031 0.000 1.171 164 R CB -0.655 29.634 30.300 -0.019 0.000 1.151 164 R HN 0.605 nan 8.270 nan 0.000 0.560 165 T N -0.646 113.874 114.554 -0.057 0.000 2.507 165 T HA 0.237 4.587 4.350 -0.000 0.000 0.180 165 T C 0.968 175.630 174.700 -0.064 0.000 0.681 165 T CA -0.574 61.490 62.100 -0.061 0.000 1.959 165 T CB -0.049 68.773 68.868 -0.077 0.000 2.896 165 T HN 0.192 nan 8.240 nan 0.000 0.391 166 L N 2.804 123.977 121.223 -0.083 0.000 2.483 166 L HA 0.296 4.636 4.340 -0.000 0.000 0.275 166 L C -2.165 174.663 176.870 -0.069 0.000 1.220 166 L CA -1.828 52.965 54.840 -0.079 0.000 0.833 166 L CB -0.495 41.501 42.059 -0.104 0.000 1.102 166 L HN 0.361 nan 8.230 nan 0.000 0.490 167 P HA -0.077 nan 4.420 nan 0.000 0.260 167 P C 0.019 177.293 177.300 -0.044 0.000 1.172 167 P CA 0.264 63.344 63.100 -0.033 0.000 0.760 167 P CB 0.766 32.456 31.700 -0.016 0.000 0.773 168 A N 3.484 126.285 122.820 -0.031 0.000 1.933 168 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 168 A C 2.059 179.618 177.584 -0.042 0.000 1.175 168 A CA 1.383 53.388 52.037 -0.054 0.000 0.628 168 A CB -1.281 17.702 19.000 -0.028 0.000 0.814 168 A HN 0.695 nan 8.150 nan 0.000 0.444 169 H N -0.307 118.724 119.070 -0.065 0.000 2.428 169 H HA -0.022 4.534 4.556 -0.000 0.000 0.296 169 H C 1.845 177.130 175.328 -0.072 0.000 1.062 169 H CA 1.640 57.656 56.048 -0.053 0.000 1.350 169 H CB 0.157 29.900 29.762 -0.031 0.000 1.403 169 H HN 0.664 nan 8.280 nan 0.000 0.533 170 E N 0.136 120.336 120.200 0.001 0.000 2.072 170 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 170 E C 2.297 178.810 176.600 -0.144 0.000 0.985 170 E CA 0.725 57.092 56.400 -0.054 0.000 0.801 170 E CB 0.031 29.714 29.700 -0.029 0.000 0.750 170 E HN 0.195 nan 8.360 nan 0.000 0.452 171 L N 1.132 122.250 121.223 -0.174 0.000 2.017 171 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 171 L C 2.183 178.834 176.870 -0.364 0.000 1.073 171 L CA 2.126 56.808 54.840 -0.264 0.000 0.745 171 L CB -0.715 41.184 42.059 -0.268 0.000 0.894 171 L HN 0.039 nan 8.230 nan 0.000 0.432 172 A N -1.758 120.860 122.820 -0.338 0.000 1.930 172 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 172 A C 2.223 179.608 177.584 -0.333 0.000 1.175 172 A CA 2.087 53.897 52.037 -0.378 0.000 0.627 172 A CB -1.124 17.712 19.000 -0.273 0.000 0.815 172 A HN 0.529 nan 8.150 nan 0.000 0.443 173 T N 0.369 114.744 114.554 -0.299 0.000 2.674 173 T HA -0.042 4.308 4.350 -0.000 0.000 0.265 173 T C 2.265 176.860 174.700 -0.175 0.000 1.039 173 T CA 1.731 63.704 62.100 -0.211 0.000 1.150 173 T CB -0.499 68.277 68.868 -0.153 0.000 0.864 173 T HN 0.590 nan 8.240 nan 0.000 0.427 174 A N 0.968 123.669 122.820 -0.198 0.000 1.933 174 A HA 0.040 4.360 4.320 -0.000 0.000 0.218 174 A C 2.321 179.763 177.584 -0.237 0.000 1.175 174 A CA 1.138 53.066 52.037 -0.183 0.000 0.628 174 A CB -0.814 18.077 19.000 -0.181 0.000 0.814 174 A HN 0.470 nan 8.150 nan 0.000 0.444 175 L N -0.433 120.551 121.223 -0.398 0.000 2.056 175 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 175 L C 2.321 179.067 176.870 -0.207 0.000 1.078 175 L CA 1.071 55.563 54.840 -0.580 0.000 0.749 175 L CB -0.547 40.656 42.059 -1.427 0.000 0.901 175 L HN 0.398 nan 8.230 nan 0.000 0.433 176 N N 0.132 118.761 118.700 -0.119 0.000 2.188 176 N HA -0.105 4.635 4.740 -0.000 0.000 0.184 176 N C 1.985 177.501 175.510 0.010 0.000 1.018 176 N CA 1.103 54.190 53.050 0.061 0.000 0.858 176 N CB -0.156 38.374 38.487 0.072 0.000 0.989 176 N HN 0.288 nan 8.380 nan 0.000 0.426 177 L N 0.873 122.080 121.223 -0.026 0.000 2.042 177 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 177 L C 2.602 179.443 176.870 -0.048 0.000 1.076 177 L CA 1.030 55.858 54.840 -0.019 0.000 0.749 177 L CB -0.405 41.643 42.059 -0.018 0.000 0.893 177 L HN 0.199 nan 8.230 nan 0.000 0.432 178 M N 0.128 119.694 119.600 -0.056 0.000 2.082 178 M HA -0.261 4.219 4.480 -0.000 0.000 0.258 178 M C 1.959 178.230 176.300 -0.049 0.000 1.069 178 M CA 2.038 57.310 55.300 -0.046 0.000 1.102 178 M CB -0.172 32.408 32.600 -0.034 0.000 1.336 178 M HN 0.240 nan 8.290 nan 0.000 0.404 179 N N 0.549 119.245 118.700 -0.007 0.000 2.142 179 N HA -0.180 4.559 4.740 -0.000 0.000 0.186 179 N C 1.509 176.840 175.510 -0.298 0.000 1.023 179 N CA 1.597 54.609 53.050 -0.064 0.000 0.852 179 N CB -0.424 38.063 38.487 -0.000 0.000 0.998 179 N HN 0.520 nan 8.380 nan 0.000 0.424 180 E N 0.537 120.547 120.200 -0.317 0.000 2.005 180 E HA -0.252 4.098 4.350 -0.000 0.000 0.198 180 E C 1.983 178.168 176.600 -0.692 0.000 1.010 180 E CA 1.194 57.223 56.400 -0.618 0.000 0.825 180 E CB 0.005 29.608 29.700 -0.161 0.000 0.769 180 E HN 0.004 nan 8.360 nan 0.000 0.456 181 R N 0.126 120.454 120.500 -0.287 0.000 2.096 181 R HA -0.114 4.226 4.340 -0.000 0.000 0.240 181 R C 2.307 178.511 176.300 -0.160 0.000 1.139 181 R CA 2.481 58.486 56.100 -0.158 0.000 0.952 181 R CB -1.015 29.239 30.300 -0.076 0.000 0.854 181 R HN 0.257 nan 8.270 nan 0.000 0.436 182 T N 0.735 115.185 114.554 -0.174 0.000 2.770 182 T HA -0.008 4.342 4.350 -0.000 0.000 0.263 182 T C 1.839 176.424 174.700 -0.190 0.000 1.039 182 T CA 1.279 63.302 62.100 -0.128 0.000 1.142 182 T CB -0.200 68.622 68.868 -0.077 0.000 0.868 182 T HN 0.107 nan 8.240 nan 0.000 0.435 183 L N 0.036 121.072 121.223 -0.311 0.000 2.017 183 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 183 L C 2.449 178.998 176.870 -0.534 0.000 1.073 183 L CA 1.359 55.915 54.840 -0.473 0.000 0.745 183 L CB -0.540 41.275 42.059 -0.406 0.000 0.894 183 L HN 0.212 nan 8.230 nan 0.000 0.432 184 F N -0.007 119.731 119.950 -0.354 0.000 2.146 184 F HA -0.116 4.411 4.527 -0.000 0.000 0.298 184 F C 2.666 178.407 175.800 -0.099 0.000 1.096 184 F CA 0.612 58.501 58.000 -0.185 0.000 1.275 184 F CB -1.657 37.292 39.000 -0.085 0.000 1.008 184 F HN 0.028 nan 8.300 nan 0.000 0.480 185 A N -0.192 122.671 122.820 0.072 0.000 1.917 185 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 185 A C 2.505 180.116 177.584 0.044 0.000 1.182 185 A CA 2.232 54.296 52.037 0.046 0.000 0.633 185 A CB -1.147 17.859 19.000 0.011 0.000 0.819 185 A HN 0.339 nan 8.150 nan 0.000 0.448 186 S N -0.970 114.719 115.700 -0.018 0.000 2.368 186 S HA -0.074 4.396 4.470 -0.000 0.000 0.224 186 S C 1.652 176.353 174.600 0.168 0.000 1.029 186 S CA 1.299 59.517 58.200 0.031 0.000 0.988 186 S CB -0.574 62.615 63.200 -0.018 0.000 0.838 186 S HN 0.631 nan 8.310 nan 0.000 0.462 187 F N 1.352 121.381 119.950 0.131 0.000 2.171 187 F HA -0.106 4.421 4.527 -0.000 0.000 0.300 187 F C 2.485 178.315 175.800 0.050 0.000 1.090 187 F CA 0.512 58.563 58.000 0.084 0.000 1.293 187 F CB -0.182 38.876 39.000 0.096 0.000 1.013 187 F HN 0.229 nan 8.300 nan 0.000 0.486 188 A N 0.171 123.138 122.820 0.245 0.000 2.238 188 A HA 0.290 4.610 4.320 -0.000 0.000 0.208 188 A C 1.738 179.381 177.584 0.098 0.000 1.177 188 A CA 0.689 52.807 52.037 0.135 0.000 0.804 188 A CB -1.147 17.915 19.000 0.103 0.000 0.823 188 A HN 0.472 nan 8.150 nan 0.000 0.482 189 G N 0.576 109.442 108.800 0.110 0.000 2.395 189 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.300 189 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.300 189 G C -0.144 174.791 174.900 0.057 0.000 0.998 189 G CA 0.551 45.699 45.100 0.080 0.000 1.046 189 G HN 0.721 nan 8.290 nan 0.000 0.513 190 E N -0.815 119.418 120.200 0.055 0.000 2.408 190 E HA 0.317 4.667 4.350 -0.000 0.000 0.259 190 E C 0.433 177.051 176.600 0.031 0.000 1.110 190 E CA -0.062 56.362 56.400 0.039 0.000 0.929 190 E CB 0.473 30.195 29.700 0.036 0.000 0.971 190 E HN 0.318 nan 8.360 nan 0.000 0.438 191 Q N 2.881 122.695 119.800 0.024 0.000 2.372 191 Q HA 0.245 4.585 4.340 -0.000 0.000 0.259 191 Q C -2.295 173.714 176.000 0.014 0.000 0.993 191 Q CA -1.649 54.165 55.803 0.019 0.000 0.854 191 Q CB 0.873 29.621 28.738 0.016 0.000 1.231 191 Q HN 0.246 nan 8.270 nan 0.000 0.462 192 P HA 0.499 nan 4.420 nan 0.000 0.282 192 P C -1.315 175.994 177.300 0.015 0.000 1.249 192 P CA -0.471 62.636 63.100 0.012 0.000 0.806 192 P CB 1.542 33.246 31.700 0.007 0.000 0.984 193 S N -0.135 115.576 115.700 0.018 0.000 2.588 193 S HA 0.416 4.886 4.470 -0.000 0.000 0.269 193 S C -0.745 173.867 174.600 0.021 0.000 1.157 193 S CA -0.866 57.346 58.200 0.019 0.000 0.824 193 S CB 0.858 64.076 63.200 0.029 0.000 1.126 193 S HN 0.190 nan 8.310 nan 0.000 0.464 194 V N 2.818 122.743 119.914 0.019 0.000 2.498 194 V HA 0.413 4.533 4.120 -0.000 0.000 0.279 194 V C -2.174 173.948 176.094 0.046 0.000 1.048 194 V CA -1.583 60.731 62.300 0.024 0.000 0.967 194 V CB 0.615 32.447 31.823 0.016 0.000 0.988 194 V HN 0.778 nan 8.190 nan 0.000 0.473 195 P HA 0.050 nan 4.420 nan 0.000 0.266 195 P C 0.845 178.216 177.300 0.117 0.000 1.195 195 P CA 0.158 63.304 63.100 0.076 0.000 0.768 195 P CB 0.714 32.450 31.700 0.060 0.000 0.838 196 E N 2.569 122.872 120.200 0.172 0.000 2.130 196 E HA -0.239 4.111 4.350 -0.000 0.000 0.196 196 E C 1.670 178.456 176.600 0.310 0.000 0.998 196 E CA 1.432 58.010 56.400 0.296 0.000 0.806 196 E CB -0.238 29.655 29.700 0.322 0.000 0.738 196 E HN 0.523 nan 8.360 nan 0.000 0.459 197 A N 0.341 123.279 122.820 0.196 0.000 2.216 197 A HA -0.070 4.250 4.320 -0.000 0.000 0.214 197 A C 1.750 179.370 177.584 0.059 0.000 1.160 197 A CA 0.682 52.801 52.037 0.137 0.000 0.725 197 A CB 0.009 19.068 19.000 0.099 0.000 0.784 197 A HN 0.040 nan 8.150 nan 0.000 0.472 198 R N -1.941 118.590 120.500 0.052 0.000 2.419 198 R HA 0.153 4.493 4.340 -0.000 0.000 0.235 198 R C 1.678 177.970 176.300 -0.013 0.000 0.899 198 R CA 0.681 56.787 56.100 0.009 0.000 1.048 198 R CB -0.867 29.443 30.300 0.016 0.000 1.182 198 R HN 0.343 nan 8.270 nan 0.000 0.544 199 V N 1.506 121.425 119.914 0.009 0.000 2.407 199 V HA -0.153 3.967 4.120 -0.000 0.000 0.248 199 V C 2.150 178.192 176.094 -0.088 0.000 1.055 199 V CA 1.482 63.779 62.300 -0.005 0.000 1.049 199 V CB -0.242 31.623 31.823 0.071 0.000 0.662 199 V HN 0.220 nan 8.190 nan 0.000 0.455 200 L N -0.472 120.605 121.223 -0.243 0.000 1.994 200 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 200 L C 2.398 179.186 176.870 -0.137 0.000 1.071 200 L CA 2.457 57.120 54.840 -0.294 0.000 0.745 200 L CB -0.652 41.094 42.059 -0.522 0.000 0.892 200 L HN 0.371 nan 8.230 nan 0.000 0.431 201 D N -0.746 119.594 120.400 -0.100 0.000 2.123 201 D HA -0.169 4.471 4.640 -0.000 0.000 0.196 201 D C 2.039 178.352 176.300 0.022 0.000 0.992 201 D CA 1.661 55.642 54.000 -0.031 0.000 0.833 201 D CB -0.085 40.697 40.800 -0.030 0.000 0.954 201 D HN 0.312 nan 8.370 nan 0.000 0.455 202 T N 0.763 115.322 114.554 0.008 0.000 2.643 202 T HA -0.081 4.269 4.350 -0.000 0.000 0.264 202 T C 2.232 176.992 174.700 0.100 0.000 1.045 202 T CA 0.696 62.822 62.100 0.044 0.000 1.155 202 T CB -0.392 68.487 68.868 0.018 0.000 0.863 202 T HN 0.119 nan 8.240 nan 0.000 0.420 203 L N 0.809 122.071 121.223 0.065 0.000 2.046 203 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 203 L C 2.713 179.670 176.870 0.145 0.000 1.077 203 L CA 0.931 55.842 54.840 0.117 0.000 0.747 203 L CB -0.835 41.240 42.059 0.027 0.000 0.896 203 L HN 0.140 nan 8.230 nan 0.000 0.432 204 V N -0.687 119.253 119.914 0.044 0.000 2.343 204 V HA -0.327 3.793 4.120 -0.000 0.000 0.247 204 V C 2.535 178.716 176.094 0.145 0.000 1.051 204 V CA 1.943 64.280 62.300 0.060 0.000 1.036 204 V CB -0.894 30.949 31.823 0.033 0.000 0.654 204 V HN 0.555 nan 8.190 nan 0.000 0.451 205 H N 0.356 119.468 119.070 0.070 0.000 2.289 205 H HA -0.197 4.359 4.556 -0.000 0.000 0.296 205 H C 2.298 177.673 175.328 0.079 0.000 1.091 205 H CA 2.656 58.743 56.048 0.066 0.000 1.274 205 H CB -0.071 29.713 29.762 0.037 0.000 1.364 205 H HN 0.388 nan 8.280 nan 0.000 0.490 206 I N -0.505 120.117 120.570 0.086 0.000 2.179 206 I HA -0.297 3.873 4.170 -0.000 0.000 0.242 206 I C 2.467 178.553 176.117 -0.052 0.000 1.088 206 I CA 1.219 62.522 61.300 0.005 0.000 1.357 206 I CB -0.541 37.513 38.000 0.089 0.000 1.051 206 I HN 0.279 nan 8.210 nan 0.000 0.409 207 W N 0.535 121.719 121.300 -0.193 0.000 2.333 207 W HA -0.193 4.467 4.660 0.000 0.000 0.316 207 W C 2.666 178.988 176.519 -0.327 0.000 1.215 207 W CA 1.315 58.472 57.345 -0.312 0.000 1.278 207 W CB -1.195 28.065 29.460 -0.333 0.000 1.154 207 W HN -0.133 nan 8.180 nan 0.000 0.486 208 V N 0.364 120.317 119.914 0.065 0.000 2.343 208 V HA -0.326 3.794 4.120 -0.000 0.000 0.247 208 V C 2.448 178.595 176.094 0.088 0.000 1.051 208 V CA 2.601 64.998 62.300 0.162 0.000 1.036 208 V CB -1.643 30.288 31.823 0.180 0.000 0.654 208 V HN 0.411 nan 8.190 nan 0.000 0.451 209 T N -1.029 113.452 114.554 -0.121 0.000 2.821 209 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 209 T C 2.000 176.623 174.700 -0.128 0.000 1.046 209 T CA 1.717 63.729 62.100 -0.146 0.000 1.139 209 T CB -0.585 68.096 68.868 -0.312 0.000 0.871 209 T HN 0.609 nan 8.240 nan 0.000 0.454 210 S N 1.485 117.072 115.700 -0.188 0.000 2.406 210 S HA 0.079 4.549 4.470 -0.000 0.000 0.228 210 S C 2.089 176.522 174.600 -0.278 0.000 1.020 210 S CA 0.560 58.626 58.200 -0.223 0.000 0.965 210 S CB -0.810 62.227 63.200 -0.272 0.000 0.798 210 S HN 0.564 nan 8.310 nan 0.000 0.488 211 I N -0.325 120.027 120.570 -0.363 0.000 2.286 211 I HA -0.054 4.116 4.170 -0.000 0.000 0.245 211 I C 1.930 177.714 176.117 -0.554 0.000 1.104 211 I CA 1.263 62.236 61.300 -0.545 0.000 1.397 211 I CB -0.258 37.265 38.000 -0.796 0.000 1.072 211 I HN 0.252 nan 8.210 nan 0.000 0.417 212 Y N 0.600 120.856 120.300 -0.073 0.000 2.497 212 Y HA 0.287 4.837 4.550 -0.000 0.000 0.265 212 Y C 1.670 177.549 175.900 -0.035 0.000 1.111 212 Y CA -0.349 57.736 58.100 -0.025 0.000 1.288 212 Y CB -0.239 38.226 38.460 0.009 0.000 1.082 212 Y HN -0.022 nan 8.280 nan 0.000 0.536 213 G N 0.388 109.204 108.800 0.026 0.000 2.380 213 G HA2 0.120 4.080 3.960 -0.000 0.000 0.262 213 G HA3 0.120 4.080 3.960 -0.000 0.000 0.262 213 G C 0.453 175.346 174.900 -0.012 0.000 1.243 213 G CA -0.170 44.935 45.100 0.007 0.000 0.865 213 G HN 0.196 nan 8.290 nan 0.000 0.513 214 E N 1.973 122.174 120.200 0.003 0.000 2.033 214 E HA -0.005 4.345 4.350 -0.000 0.000 0.189 214 E C 0.905 177.495 176.600 -0.016 0.000 0.979 214 E CA 0.957 57.354 56.400 -0.006 0.000 0.802 214 E CB 0.139 29.842 29.700 0.005 0.000 0.763 214 E HN 0.570 nan 8.360 nan 0.000 0.449 215 N N 0.000 118.694 118.700 -0.010 0.000 1.763 215 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 215 N CA 0.000 53.041 53.050 -0.015 0.000 0.885 215 N CB 0.000 38.480 38.487 -0.012 0.000 1.341 215 N HN 0.000 nan 8.380 nan 0.000 0.667