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 1f4g_1_B DATA FIRST_RESID 2 DATA SEQUENCE KQYLELMQKV LDEGTQKNDR TGTGTLSIFG HQMRFNLQDG FPLVTTKRCH DATA SEQUENCE LRSIIHELLW FLQGDTNIAY LHENNVTIWD EWADENGDLG PVYGKQWRAW DATA SEQUENCE PTPDGRHIDQ ITTVLNQLKN DPDSRRIIVS AWNVGELDKM ALAPCHAFFQ DATA SEQUENCE FYVADGKLSC QLYQRSCDVF LGLPFNIASY ALLVHMXAQQ CDLEVGDFVW DATA SEQUENCE TGGDTHLYSN HMDQTHLQLS REPRPLPKLI IKRKPESIFD YRFEDFEIEG DATA SEQUENCE YDPHPGIKAP 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.668 176.600 0.114 0.000 0.988 2 K CA 0.000 56.355 56.287 0.113 0.000 0.838 2 K CB 0.000 32.549 32.500 0.082 0.000 1.064 3 Q N 0.086 119.967 119.800 0.136 0.000 2.119 3 Q HA -0.092 4.248 4.340 0.000 0.000 0.201 3 Q C 1.631 177.716 176.000 0.142 0.000 0.972 3 Q CA 1.937 57.800 55.803 0.099 0.000 0.847 3 Q CB -0.345 28.382 28.738 -0.019 0.000 0.903 3 Q HN 0.427 nan 8.270 nan 0.000 0.433 4 Y N 0.811 121.166 120.300 0.090 0.000 2.163 4 Y HA -0.146 4.404 4.550 0.000 0.000 0.288 4 Y C 1.586 177.473 175.900 -0.022 0.000 1.136 4 Y CA 1.327 59.434 58.100 0.013 0.000 1.147 4 Y CB -0.047 38.411 38.460 -0.004 0.000 0.987 4 Y HN 0.026 nan 8.280 nan 0.000 0.509 5 L N -0.005 121.254 121.223 0.060 0.000 2.141 5 L HA -0.180 4.160 4.340 0.000 0.000 0.209 5 L C 2.277 179.099 176.870 -0.080 0.000 1.094 5 L CA 1.574 56.394 54.840 -0.033 0.000 0.763 5 L CB -0.518 41.581 42.059 0.066 0.000 0.908 5 L HN 0.254 nan 8.230 nan 0.000 0.437 6 E N 0.029 120.208 120.200 -0.035 0.000 2.110 6 E HA -0.253 4.098 4.350 0.000 0.000 0.193 6 E C 2.079 178.625 176.600 -0.091 0.000 0.988 6 E CA 1.081 57.463 56.400 -0.030 0.000 0.804 6 E CB -0.131 29.581 29.700 0.020 0.000 0.745 6 E HN 0.268 nan 8.360 nan 0.000 0.458 7 L N 0.537 121.653 121.223 -0.179 0.000 2.056 7 L HA -0.141 4.199 4.340 0.000 0.000 0.207 7 L C 2.092 178.764 176.870 -0.331 0.000 1.078 7 L CA 1.668 56.295 54.840 -0.355 0.000 0.749 7 L CB -0.291 41.475 42.059 -0.488 0.000 0.901 7 L HN 0.134 nan 8.230 nan 0.000 0.433 8 M N -1.029 118.349 119.600 -0.369 0.000 2.080 8 M HA -0.272 4.208 4.480 0.000 0.000 0.260 8 M C 2.380 178.581 176.300 -0.165 0.000 1.068 8 M CA 2.183 57.311 55.300 -0.287 0.000 1.109 8 M CB -0.440 31.992 32.600 -0.280 0.000 1.342 8 M HN 0.361 nan 8.290 nan 0.000 0.405 9 Q N 0.747 120.473 119.800 -0.124 0.000 2.124 9 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 9 Q C 1.835 177.803 176.000 -0.053 0.000 0.977 9 Q CA 1.733 57.498 55.803 -0.064 0.000 0.850 9 Q CB -0.172 28.547 28.738 -0.032 0.000 0.901 9 Q HN 0.360 nan 8.270 nan 0.000 0.429 10 K N -0.916 119.441 120.400 -0.072 0.000 2.057 10 K HA -0.100 4.220 4.320 0.000 0.000 0.206 10 K C 1.775 178.344 176.600 -0.052 0.000 1.050 10 K CA 1.366 57.624 56.287 -0.049 0.000 0.935 10 K CB 0.009 32.479 32.500 -0.051 0.000 0.715 10 K HN 0.154 nan 8.250 nan 0.000 0.439 11 V N 1.965 121.826 119.914 -0.089 0.000 2.295 11 V HA -0.262 3.858 4.120 0.000 0.000 0.246 11 V C 2.385 178.456 176.094 -0.037 0.000 1.049 11 V CA 1.556 63.819 62.300 -0.063 0.000 1.024 11 V CB -0.391 31.381 31.823 -0.085 0.000 0.648 11 V HN 0.328 nan 8.190 nan 0.000 0.447 12 L N -0.102 121.093 121.223 -0.047 0.000 2.012 12 L HA -0.219 4.121 4.340 0.000 0.000 0.210 12 L C 2.432 179.304 176.870 0.003 0.000 1.073 12 L CA 1.841 56.667 54.840 -0.023 0.000 0.748 12 L CB -0.761 41.283 42.059 -0.026 0.000 0.891 12 L HN 0.367 nan 8.230 nan 0.000 0.431 13 D N -0.361 120.040 120.400 0.002 0.000 2.123 13 D HA -0.141 4.499 4.640 0.000 0.000 0.200 13 D C 1.824 178.132 176.300 0.012 0.000 0.976 13 D CA 1.284 55.291 54.000 0.011 0.000 0.831 13 D CB 0.085 40.891 40.800 0.010 0.000 0.974 13 D HN 0.438 nan 8.370 nan 0.000 0.469 14 E N -0.222 119.984 120.200 0.009 0.000 2.514 14 E HA 0.222 4.572 4.350 0.000 0.000 0.215 14 E C 0.977 177.589 176.600 0.020 0.000 0.946 14 E CA -0.229 56.181 56.400 0.017 0.000 1.038 14 E CB 1.035 30.749 29.700 0.023 0.000 1.069 14 E HN 0.020 nan 8.360 nan 0.000 0.503 15 G N 1.929 110.737 108.800 0.014 0.000 2.491 15 G HA2 0.147 4.107 3.960 0.000 0.000 0.238 15 G HA3 0.147 4.107 3.960 0.000 0.000 0.238 15 G C 0.220 175.132 174.900 0.019 0.000 1.277 15 G CA 0.000 45.112 45.100 0.019 0.000 0.851 15 G HN 0.062 nan 8.290 nan 0.000 0.573 16 T N -0.714 113.853 114.554 0.023 0.000 2.902 16 T HA 0.492 4.842 4.350 0.000 0.000 0.283 16 T C 0.011 174.715 174.700 0.007 0.000 1.009 16 T CA -0.769 61.340 62.100 0.015 0.000 1.051 16 T CB 1.867 70.744 68.868 0.015 0.000 0.999 16 T HN 0.518 nan 8.240 nan 0.000 0.474 17 Q N 1.722 121.524 119.800 0.003 0.000 2.286 17 Q HA 0.364 4.704 4.340 0.000 0.000 0.267 17 Q C -0.817 175.178 176.000 -0.008 0.000 1.028 17 Q CA 0.606 56.408 55.803 -0.002 0.000 0.901 17 Q CB 0.306 29.045 28.738 0.002 0.000 1.183 17 Q HN 0.688 nan 8.270 nan 0.000 0.392 18 K N 3.268 123.657 120.400 -0.018 0.000 2.435 18 K HA 0.435 4.755 4.320 0.000 0.000 0.251 18 K C -1.246 175.339 176.600 -0.025 0.000 0.954 18 K CA -1.057 55.215 56.287 -0.026 0.000 0.820 18 K CB 1.574 34.049 32.500 -0.042 0.000 1.292 18 K HN 0.586 nan 8.250 nan 0.000 0.436 19 N N 1.928 120.617 118.700 -0.017 0.000 2.518 19 N HA 0.075 4.815 4.740 0.000 0.000 0.254 19 N C -1.027 174.482 175.510 -0.002 0.000 0.979 19 N CA -0.565 52.483 53.050 -0.004 0.000 0.930 19 N CB 0.691 39.179 38.487 0.002 0.000 1.152 19 N HN 0.551 nan 8.380 nan 0.000 0.505 20 D N 1.726 122.132 120.400 0.010 0.000 2.414 20 D HA 0.028 4.668 4.640 0.000 0.000 0.259 20 D C 0.828 177.152 176.300 0.040 0.000 1.269 20 D CA -0.247 53.766 54.000 0.022 0.000 1.028 20 D CB 0.643 41.477 40.800 0.057 0.000 1.093 20 D HN 0.482 nan 8.370 nan 0.000 0.545 21 R N -1.350 119.184 120.500 0.057 0.000 2.237 21 R HA -0.098 4.242 4.340 0.000 0.000 0.219 21 R C 1.571 177.898 176.300 0.045 0.000 1.080 21 R CA 1.535 57.668 56.100 0.055 0.000 0.995 21 R CB -0.346 29.998 30.300 0.075 0.000 0.875 21 R HN 0.709 nan 8.270 nan 0.000 0.462 22 T N -4.101 110.481 114.554 0.048 0.000 3.107 22 T HA 0.178 4.528 4.350 0.000 0.000 0.249 22 T C 1.181 175.890 174.700 0.015 0.000 1.096 22 T CA 0.509 62.623 62.100 0.023 0.000 1.012 22 T CB 0.683 69.556 68.868 0.008 0.000 0.977 22 T HN 0.341 nan 8.240 nan 0.000 0.527 23 G N 1.127 109.941 108.800 0.024 0.000 2.162 23 G HA2 -0.251 3.709 3.960 0.000 0.000 0.260 23 G HA3 -0.251 3.709 3.960 0.000 0.000 0.260 23 G C 0.140 175.053 174.900 0.021 0.000 0.976 23 G CA 0.289 45.399 45.100 0.017 0.000 0.655 23 G HN 0.746 nan 8.290 nan 0.000 0.533 24 T N 1.091 115.668 114.554 0.038 0.000 2.856 24 T HA 0.580 4.930 4.350 0.000 0.000 0.292 24 T C 1.054 175.800 174.700 0.078 0.000 0.980 24 T CA 0.235 62.367 62.100 0.054 0.000 1.091 24 T CB 1.801 70.708 68.868 0.065 0.000 0.936 24 T HN 0.967 nan 8.240 nan 0.000 0.503 25 G N 1.698 110.532 108.800 0.056 0.000 2.572 25 G HA2 0.558 4.518 3.960 0.000 0.000 0.261 25 G HA3 0.558 4.518 3.960 0.000 0.000 0.261 25 G C -0.117 174.802 174.900 0.032 0.000 1.197 25 G CA -0.472 44.648 45.100 0.032 0.000 0.870 25 G HN 0.922 nan 8.290 nan 0.000 0.548 26 T N -2.232 112.302 114.554 -0.034 0.000 2.853 26 T HA 0.590 4.940 4.350 0.000 0.000 0.311 26 T C -0.810 173.861 174.700 -0.049 0.000 1.307 26 T CA -0.891 61.150 62.100 -0.099 0.000 1.019 26 T CB 1.399 70.109 68.868 -0.264 0.000 1.264 26 T HN 0.370 nan 8.240 nan 0.000 0.497 27 L N 2.461 123.665 121.223 -0.032 0.000 2.307 27 L HA 0.755 5.095 4.340 0.000 0.000 0.284 27 L C 0.148 177.028 176.870 0.017 0.000 1.023 27 L CA -0.689 54.148 54.840 -0.006 0.000 0.810 27 L CB 1.779 43.835 42.059 -0.004 0.000 1.231 27 L HN 1.072 nan 8.230 nan 0.000 0.423 28 S N 4.196 119.915 115.700 0.032 0.000 2.564 28 S HA 0.811 5.281 4.470 0.000 0.000 0.274 28 S C -0.762 173.889 174.600 0.084 0.000 1.124 28 S CA -0.784 57.464 58.200 0.079 0.000 0.869 28 S CB 2.251 65.515 63.200 0.107 0.000 1.105 28 S HN 0.549 nan 8.310 nan 0.000 0.472 29 I N -1.054 119.582 120.570 0.109 0.000 3.067 29 I HA 0.872 5.042 4.170 0.000 0.000 0.312 29 I C -1.551 174.701 176.117 0.225 0.000 1.073 29 I CA -1.296 60.080 61.300 0.127 0.000 1.016 29 I CB 1.912 39.958 38.000 0.077 0.000 1.227 29 I HN 0.648 nan 8.210 nan 0.000 0.456 30 F N 2.241 122.216 119.950 0.042 0.000 2.539 30 F HA 0.744 5.271 4.527 0.000 0.000 0.328 30 F C 0.166 175.988 175.800 0.036 0.000 1.148 30 F CA -0.182 57.841 58.000 0.038 0.000 0.940 30 F CB 1.410 40.428 39.000 0.030 0.000 1.194 30 F HN 0.970 nan 8.300 nan 0.000 0.438 31 G N 4.120 112.581 108.800 -0.564 0.000 3.405 31 G HA2 0.092 4.052 3.960 0.000 0.000 0.676 31 G HA3 0.092 4.052 3.960 0.000 0.000 0.676 31 G C -1.659 173.168 174.900 -0.122 0.000 1.039 31 G CA -0.202 44.623 45.100 -0.459 0.000 0.855 31 G HN 1.331 nan 8.290 nan 0.000 0.443 32 H N 0.696 119.631 119.070 -0.226 0.000 3.064 32 H HA 0.778 5.334 4.556 0.000 0.000 0.352 32 H C -0.724 174.549 175.328 -0.092 0.000 1.260 32 H CA -0.339 55.663 56.048 -0.076 0.000 1.160 32 H CB 2.049 31.858 29.762 0.078 0.000 1.879 32 H HN 0.768 nan 8.280 nan 0.000 0.544 33 Q N 3.788 123.297 119.800 -0.485 0.000 2.309 33 Q HA 0.537 4.878 4.340 0.000 0.000 0.273 33 Q C -1.761 174.124 176.000 -0.191 0.000 1.040 33 Q CA -0.841 54.828 55.803 -0.224 0.000 0.834 33 Q CB 1.962 30.544 28.738 -0.260 0.000 1.345 33 Q HN 0.693 nan 8.270 nan 0.000 0.414 34 M N 2.222 121.823 119.600 0.001 0.000 2.572 34 M HA 0.590 5.070 4.480 0.000 0.000 0.299 34 M C -1.031 175.070 176.300 -0.331 0.000 1.205 34 M CA -0.772 54.431 55.300 -0.161 0.000 0.876 34 M CB 2.884 35.422 32.600 -0.103 0.000 1.728 34 M HN 0.529 nan 8.290 nan 0.000 0.458 35 R N 1.617 121.800 120.500 -0.529 0.000 2.532 35 R HA 0.653 4.993 4.340 0.000 0.000 0.297 35 R C -2.207 173.745 176.300 -0.579 0.000 0.984 35 R CA -0.346 55.503 56.100 -0.418 0.000 0.884 35 R CB 1.293 31.455 30.300 -0.229 0.000 1.182 35 R HN 0.600 nan 8.270 nan 0.000 0.442 36 F N 3.023 122.997 119.950 0.040 0.000 2.427 36 F HA 0.308 4.835 4.527 0.000 0.000 0.348 36 F C 0.426 176.271 175.800 0.075 0.000 1.125 36 F CA -0.998 57.045 58.000 0.070 0.000 0.989 36 F CB 1.473 40.541 39.000 0.113 0.000 1.165 36 F HN 0.404 nan 8.300 nan 0.000 0.442 37 N N 4.211 123.024 118.700 0.187 0.000 2.405 37 N HA 0.127 4.867 4.740 0.000 0.000 0.260 37 N C 0.672 176.280 175.510 0.163 0.000 1.152 37 N CA 0.124 53.258 53.050 0.140 0.000 0.948 37 N CB 0.801 39.341 38.487 0.089 0.000 1.111 37 N HN 0.755 nan 8.380 nan 0.000 0.485 38 L N 2.585 123.903 121.223 0.158 0.000 2.465 38 L HA -0.060 4.280 4.340 0.000 0.000 0.224 38 L C 1.802 178.767 176.870 0.159 0.000 1.145 38 L CA 0.661 55.600 54.840 0.164 0.000 0.834 38 L CB -0.117 42.023 42.059 0.133 0.000 0.944 38 L HN 0.569 nan 8.230 nan 0.000 0.451 39 Q N -0.375 119.496 119.800 0.118 0.000 2.451 39 Q HA -0.098 4.242 4.340 0.000 0.000 0.206 39 Q C 0.812 176.875 176.000 0.105 0.000 0.947 39 Q CA 0.524 56.391 55.803 0.106 0.000 0.937 39 Q CB 0.217 29.002 28.738 0.078 0.000 1.025 39 Q HN 0.471 nan 8.270 nan 0.000 0.511 40 D N -0.141 120.326 120.400 0.111 0.000 2.348 40 D HA 0.127 4.767 4.640 0.000 0.000 0.211 40 D C 0.648 177.014 176.300 0.110 0.000 0.998 40 D CA 0.697 54.758 54.000 0.101 0.000 0.873 40 D CB 0.822 41.683 40.800 0.101 0.000 0.925 40 D HN 0.262 nan 8.370 nan 0.000 0.524 41 G N 0.036 108.916 108.800 0.133 0.000 2.333 41 G HA2 0.023 3.983 3.960 0.000 0.000 0.330 41 G HA3 0.023 3.983 3.960 0.000 0.000 0.330 41 G C -1.502 173.491 174.900 0.154 0.000 1.465 41 G CA -1.169 44.015 45.100 0.140 0.000 0.996 41 G HN 0.007 nan 8.290 nan 0.000 0.655 42 F N 3.259 123.203 119.950 -0.009 0.000 2.504 42 F HA 0.539 5.066 4.527 0.000 0.000 0.369 42 F C -1.245 174.480 175.800 -0.124 0.000 1.082 42 F CA -1.855 56.097 58.000 -0.081 0.000 1.216 42 F CB 1.435 40.320 39.000 -0.191 0.000 1.108 42 F HN 0.195 nan 8.300 nan 0.000 0.554 43 P HA 0.071 nan 4.420 nan 0.000 0.225 43 P C -0.911 176.016 177.300 -0.621 0.000 1.813 43 P CA -0.009 62.727 63.100 -0.607 0.000 1.013 43 P CB 0.231 31.439 31.700 -0.821 0.000 1.961 44 L N 3.182 124.203 121.223 -0.336 0.000 2.265 44 L HA 0.228 4.568 4.340 0.000 0.000 0.289 44 L C 0.021 176.795 176.870 -0.160 0.000 1.033 44 L CA -0.733 53.945 54.840 -0.270 0.000 0.814 44 L CB 1.521 43.417 42.059 -0.272 0.000 1.203 44 L HN -0.118 nan 8.230 nan 0.000 0.423 45 V N 4.459 124.233 119.914 -0.233 0.000 2.678 45 V HA -0.081 4.040 4.120 0.000 0.000 0.304 45 V C 1.558 177.680 176.094 0.046 0.000 1.086 45 V CA 1.396 63.582 62.300 -0.190 0.000 1.246 45 V CB 0.525 32.096 31.823 -0.420 0.000 0.861 45 V HN 1.011 nan 8.190 nan 0.000 0.491 46 T N -0.634 113.966 114.554 0.076 0.000 3.022 46 T HA -0.044 4.306 4.350 0.000 0.000 0.250 46 T C 1.338 176.104 174.700 0.110 0.000 1.060 46 T CA 0.483 62.655 62.100 0.121 0.000 1.013 46 T CB -0.102 68.837 68.868 0.117 0.000 0.982 46 T HN 0.783 nan 8.240 nan 0.000 0.508 47 T N 0.452 115.039 114.554 0.055 0.000 3.148 47 T HA 0.223 4.573 4.350 0.000 0.000 0.253 47 T C 0.337 175.026 174.700 -0.018 0.000 1.134 47 T CA -0.302 61.791 62.100 -0.011 0.000 1.051 47 T CB -0.655 68.179 68.868 -0.057 0.000 0.959 47 T HN 0.806 nan 8.240 nan 0.000 0.525 48 K N -0.166 120.239 120.400 0.009 0.000 2.572 48 K HA 0.398 4.718 4.320 0.000 0.000 0.263 48 K C -1.226 175.366 176.600 -0.014 0.000 0.932 48 K CA -1.122 55.169 56.287 0.007 0.000 0.838 48 K CB 1.553 34.046 32.500 -0.012 0.000 1.366 48 K HN -0.015 nan 8.250 nan 0.000 0.425 49 R N 2.220 122.696 120.500 -0.039 0.000 2.401 49 R HA 0.222 4.562 4.340 0.000 0.000 0.299 49 R C -1.112 175.122 176.300 -0.110 0.000 1.064 49 R CA -0.203 55.847 56.100 -0.084 0.000 1.000 49 R CB 0.342 30.542 30.300 -0.166 0.000 0.973 49 R HN 0.705 nan 8.270 nan 0.000 0.438 50 C N 4.487 123.776 119.300 -0.019 0.000 2.329 50 C HA 0.373 4.833 4.460 0.000 0.000 0.329 50 C C -0.367 174.500 174.990 -0.206 0.000 1.275 50 C CA -0.811 58.143 59.018 -0.108 0.000 1.726 50 C CB 0.772 28.442 27.740 -0.116 0.000 2.291 50 C HN 0.743 nan 8.230 nan 0.000 0.514 51 H N 3.199 122.293 119.070 0.038 0.000 2.705 51 H HA 0.122 4.678 4.556 0.000 0.000 0.291 51 H C 0.684 175.944 175.328 -0.113 0.000 1.085 51 H CA -0.079 55.980 56.048 0.018 0.000 1.357 51 H CB 1.096 30.903 29.762 0.075 0.000 1.419 51 H HN 0.618 nan 8.280 nan 0.000 0.462 52 L N 4.009 125.206 121.223 -0.043 0.000 2.275 52 L HA -0.078 4.262 4.340 0.000 0.000 0.215 52 L C 2.601 179.442 176.870 -0.050 0.000 1.119 52 L CA 1.128 55.866 54.840 -0.169 0.000 0.790 52 L CB -0.346 41.578 42.059 -0.225 0.000 0.919 52 L HN 0.465 nan 8.230 nan 0.000 0.443 53 R N -1.227 119.357 120.500 0.141 0.000 2.096 53 R HA -0.183 4.157 4.340 0.000 0.000 0.240 53 R C 2.229 178.645 176.300 0.192 0.000 1.139 53 R CA 1.992 58.274 56.100 0.304 0.000 0.952 53 R CB -0.257 30.184 30.300 0.234 0.000 0.854 53 R HN 0.361 nan 8.270 nan 0.000 0.436 54 S N 0.231 116.005 115.700 0.122 0.000 2.387 54 S HA -0.031 4.439 4.470 0.000 0.000 0.226 54 S C 1.847 176.477 174.600 0.050 0.000 1.026 54 S CA 0.976 59.270 58.200 0.157 0.000 0.972 54 S CB -0.089 63.305 63.200 0.324 0.000 0.814 54 S HN 0.271 nan 8.310 nan 0.000 0.477 55 I N 1.413 121.820 120.570 -0.273 0.000 2.179 55 I HA -0.206 3.964 4.170 0.000 0.000 0.242 55 I C 1.996 177.991 176.117 -0.204 0.000 1.088 55 I CA 1.280 62.327 61.300 -0.420 0.000 1.357 55 I CB -0.411 37.192 38.000 -0.661 0.000 1.051 55 I HN 0.252 nan 8.210 nan 0.000 0.409 56 I N -0.183 120.279 120.570 -0.180 0.000 2.179 56 I HA -0.321 3.849 4.170 0.000 0.000 0.242 56 I C 2.645 178.743 176.117 -0.033 0.000 1.088 56 I CA 1.377 62.567 61.300 -0.184 0.000 1.357 56 I CB -0.761 37.138 38.000 -0.168 0.000 1.051 56 I HN 0.308 nan 8.210 nan 0.000 0.409 57 H N 0.386 119.529 119.070 0.121 0.000 2.387 57 H HA -0.180 4.376 4.556 0.000 0.000 0.299 57 H C 2.124 177.546 175.328 0.156 0.000 1.090 57 H CA 1.578 57.734 56.048 0.180 0.000 1.332 57 H CB -0.177 29.589 29.762 0.006 0.000 1.386 57 H HN 0.457 nan 8.280 nan 0.000 0.516 58 E N 0.551 120.821 120.200 0.116 0.000 2.077 58 E HA -0.152 4.198 4.350 0.000 0.000 0.193 58 E C 2.254 178.673 176.600 -0.302 0.000 0.989 58 E CA 0.696 57.053 56.400 -0.073 0.000 0.800 58 E CB -0.002 29.662 29.700 -0.061 0.000 0.746 58 E HN 0.170 nan 8.360 nan 0.000 0.452 59 L N 1.020 122.147 121.223 -0.160 0.000 2.046 59 L HA -0.151 4.190 4.340 0.000 0.000 0.208 59 L C 2.203 179.132 176.870 0.097 0.000 1.077 59 L CA 1.474 56.294 54.840 -0.033 0.000 0.747 59 L CB -0.424 41.616 42.059 -0.031 0.000 0.896 59 L HN 0.198 nan 8.230 nan 0.000 0.432 60 L N -1.960 119.337 121.223 0.124 0.000 2.079 60 L HA -0.246 4.094 4.340 0.000 0.000 0.210 60 L C 2.411 179.358 176.870 0.128 0.000 1.081 60 L CA 1.712 56.660 54.840 0.180 0.000 0.752 60 L CB -0.844 41.354 42.059 0.233 0.000 0.896 60 L HN 0.538 nan 8.230 nan 0.000 0.433 61 W N 0.651 121.877 121.300 -0.124 0.000 2.381 61 W HA -0.193 4.467 4.660 0.001 0.000 0.301 61 W C 2.238 178.690 176.519 -0.113 0.000 1.205 61 W CA 1.071 58.294 57.345 -0.204 0.000 1.285 61 W CB -0.315 29.072 29.460 -0.123 0.000 1.133 61 W HN -0.031 nan 8.180 nan 0.000 0.521 62 F N 0.672 120.518 119.950 -0.174 0.000 2.095 62 F HA -0.202 4.326 4.527 0.000 0.000 0.298 62 F C 2.268 177.923 175.800 -0.242 0.000 1.104 62 F CA 1.497 59.174 58.000 -0.538 0.000 1.232 62 F CB -1.549 36.956 39.000 -0.825 0.000 0.987 62 F HN -0.152 nan 8.300 nan 0.000 0.475 63 L N -0.607 120.783 121.223 0.277 0.000 2.275 63 L HA -0.166 4.174 4.340 0.000 0.000 0.215 63 L C 2.248 179.281 176.870 0.272 0.000 1.119 63 L CA 0.720 55.827 54.840 0.446 0.000 0.790 63 L CB -0.527 41.839 42.059 0.512 0.000 0.919 63 L HN 0.132 nan 8.230 nan 0.000 0.443 64 Q N -0.157 119.682 119.800 0.065 0.000 2.389 64 Q HA 0.045 4.385 4.340 0.000 0.000 0.204 64 Q C 1.670 177.590 176.000 -0.133 0.000 0.944 64 Q CA 0.925 56.695 55.803 -0.054 0.000 0.908 64 Q CB 0.316 28.991 28.738 -0.106 0.000 1.002 64 Q HN 0.557 nan 8.270 nan 0.000 0.493 65 G N 1.744 110.447 108.800 -0.160 0.000 2.141 65 G HA2 -0.229 3.731 3.960 0.000 0.000 0.242 65 G HA3 -0.229 3.731 3.960 0.000 0.000 0.242 65 G C -0.240 174.483 174.900 -0.295 0.000 0.982 65 G CA 0.279 45.266 45.100 -0.189 0.000 0.662 65 G HN 0.347 nan 8.290 nan 0.000 0.527 66 D N 0.638 120.780 120.400 -0.430 0.000 2.308 66 D HA 0.535 5.176 4.640 0.000 0.000 0.251 66 D C 1.589 177.464 176.300 -0.708 0.000 1.127 66 D CA 0.714 54.453 54.000 -0.435 0.000 0.876 66 D CB 0.980 41.590 40.800 -0.317 0.000 1.176 66 D HN 0.347 nan 8.370 nan 0.000 0.446 67 T N 0.237 114.606 114.554 -0.307 0.000 3.145 67 T HA 0.159 4.509 4.350 0.000 0.000 0.281 67 T C 0.447 175.216 174.700 0.116 0.000 1.003 67 T CA -0.709 61.252 62.100 -0.230 0.000 0.901 67 T CB -0.152 68.585 68.868 -0.218 0.000 1.112 67 T HN 0.269 nan 8.240 nan 0.000 0.535 68 N N 2.017 120.846 118.700 0.216 0.000 2.430 68 N HA 0.271 5.011 4.740 0.000 0.000 0.292 68 N C 1.085 176.788 175.510 0.322 0.000 1.051 68 N CA -0.538 52.644 53.050 0.220 0.000 0.917 68 N CB 1.678 40.249 38.487 0.140 0.000 1.164 68 N HN 0.470 nan 8.380 nan 0.000 0.484 69 I N 1.083 121.729 120.570 0.126 0.000 3.444 69 I HA 0.079 4.249 4.170 0.000 0.000 0.287 69 I C 1.612 177.640 176.117 -0.149 0.000 1.302 69 I CA 0.170 61.391 61.300 -0.132 0.000 1.368 69 I CB -0.143 37.686 38.000 -0.285 0.000 1.048 69 I HN 0.378 nan 8.210 nan 0.000 0.487 70 A N 2.031 124.880 122.820 0.048 0.000 1.873 70 A HA -0.311 4.010 4.320 0.000 0.000 0.218 70 A C 2.301 179.922 177.584 0.062 0.000 1.193 70 A CA 2.200 54.291 52.037 0.090 0.000 0.629 70 A CB -1.304 17.769 19.000 0.122 0.000 0.826 70 A HN 0.704 nan 8.150 nan 0.000 0.447 71 Y N 0.615 120.912 120.300 -0.005 0.000 2.165 71 Y HA -0.209 4.342 4.550 0.000 0.000 0.286 71 Y C 1.941 177.733 175.900 -0.181 0.000 1.155 71 Y CA 2.009 60.091 58.100 -0.030 0.000 1.164 71 Y CB -0.313 38.210 38.460 0.104 0.000 0.978 71 Y HN 0.235 nan 8.280 nan 0.000 0.513 72 L N -1.025 119.955 121.223 -0.405 0.000 2.093 72 L HA -0.244 4.096 4.340 0.000 0.000 0.208 72 L C 2.468 179.109 176.870 -0.382 0.000 1.085 72 L CA 1.285 55.793 54.840 -0.554 0.000 0.755 72 L CB -0.819 40.853 42.059 -0.645 0.000 0.904 72 L HN 0.277 nan 8.230 nan 0.000 0.435 73 H N 0.621 119.530 119.070 -0.268 0.000 2.321 73 H HA -0.146 4.410 4.556 0.000 0.000 0.300 73 H C 2.164 177.352 175.328 -0.233 0.000 1.087 73 H CA 1.362 57.291 56.048 -0.199 0.000 1.319 73 H CB -0.138 29.558 29.762 -0.110 0.000 1.379 73 H HN 0.399 nan 8.280 nan 0.000 0.501 74 E N 0.125 120.252 120.200 -0.121 0.000 2.219 74 E HA -0.125 4.225 4.350 0.000 0.000 0.198 74 E C 0.761 177.176 176.600 -0.308 0.000 0.998 74 E CA 0.825 57.113 56.400 -0.187 0.000 0.818 74 E CB 0.074 29.670 29.700 -0.172 0.000 0.741 74 E HN 0.431 nan 8.360 nan 0.000 0.477 75 N N 0.784 119.191 118.700 -0.487 0.000 2.275 75 N HA 0.045 4.785 4.740 0.000 0.000 0.236 75 N C -0.618 174.619 175.510 -0.455 0.000 1.154 75 N CA -0.029 52.648 53.050 -0.622 0.000 0.866 75 N CB 0.696 38.418 38.487 -1.274 0.000 1.093 75 N HN 0.039 nan 8.380 nan 0.000 0.515 76 N N 0.285 118.826 118.700 -0.265 0.000 2.721 76 N HA -0.139 4.601 4.740 0.000 0.000 0.249 76 N C -0.859 174.567 175.510 -0.139 0.000 1.072 76 N CA 0.484 53.438 53.050 -0.159 0.000 0.710 76 N CB -1.498 36.898 38.487 -0.151 0.000 0.993 76 N HN 0.051 nan 8.380 nan 0.000 0.547 77 V N 0.900 120.715 119.914 -0.166 0.000 2.347 77 V HA 0.339 4.459 4.120 0.000 0.000 0.280 77 V C 1.450 177.503 176.094 -0.068 0.000 1.021 77 V CA 0.160 62.392 62.300 -0.115 0.000 0.847 77 V CB 1.545 33.274 31.823 -0.156 0.000 0.990 77 V HN 0.451 nan 8.190 nan 0.000 0.444 78 T N 0.839 115.387 114.554 -0.010 0.000 3.044 78 T HA 0.123 4.473 4.350 0.000 0.000 0.260 78 T C 1.493 176.200 174.700 0.012 0.000 1.019 78 T CA 0.381 62.498 62.100 0.029 0.000 0.921 78 T CB -0.260 68.639 68.868 0.051 0.000 1.053 78 T HN 0.593 nan 8.240 nan 0.000 0.533 79 I N -2.934 117.619 120.570 -0.028 0.000 2.423 79 I HA 0.080 4.250 4.170 0.000 0.000 0.254 79 I C 1.646 177.689 176.117 -0.123 0.000 1.151 79 I CA 0.997 62.227 61.300 -0.117 0.000 1.421 79 I CB -0.546 37.309 38.000 -0.241 0.000 1.079 79 I HN 0.183 nan 8.210 nan 0.000 0.431 80 W N 1.567 122.878 121.300 0.019 0.000 3.278 80 W HA 0.143 4.803 4.660 0.000 0.000 0.308 80 W C 1.683 178.317 176.519 0.193 0.000 1.253 80 W CA -0.249 57.188 57.345 0.153 0.000 1.759 80 W CB 0.010 29.452 29.460 -0.030 0.000 1.093 80 W HN 0.068 nan 8.180 nan 0.000 0.648 81 D N 0.979 121.520 120.400 0.235 0.000 2.116 81 D HA -0.260 4.380 4.640 0.000 0.000 0.193 81 D C 1.885 178.273 176.300 0.146 0.000 0.998 81 D CA 1.950 56.050 54.000 0.168 0.000 0.836 81 D CB -0.552 40.332 40.800 0.140 0.000 0.951 81 D HN 0.474 nan 8.370 nan 0.000 0.449 82 E N -0.747 119.481 120.200 0.047 0.000 2.418 82 E HA -0.138 4.212 4.350 0.000 0.000 0.197 82 E C 1.351 177.803 176.600 -0.246 0.000 1.026 82 E CA 0.450 56.754 56.400 -0.160 0.000 0.862 82 E CB -0.471 29.020 29.700 -0.350 0.000 0.799 82 E HN 0.432 nan 8.360 nan 0.000 0.518 83 W N 1.660 123.054 121.300 0.156 0.000 2.872 83 W HA 0.401 5.061 4.660 0.000 0.000 0.266 83 W C 0.955 177.588 176.519 0.190 0.000 1.276 83 W CA -0.040 57.429 57.345 0.207 0.000 1.471 83 W CB 0.291 29.977 29.460 0.377 0.000 1.071 83 W HN -0.007 nan 8.180 nan 0.000 0.619 84 A N 1.969 125.008 122.820 0.366 0.000 2.386 84 A HA 0.280 4.600 4.320 0.000 0.000 0.248 84 A C 0.324 178.007 177.584 0.164 0.000 1.082 84 A CA -0.142 52.045 52.037 0.252 0.000 0.789 84 A CB -0.040 19.083 19.000 0.204 0.000 1.025 84 A HN 0.223 nan 8.150 nan 0.000 0.490 85 D N 0.178 120.658 120.400 0.133 0.000 2.425 85 D HA 0.078 4.718 4.640 0.000 0.000 0.274 85 D C 1.133 177.482 176.300 0.080 0.000 1.242 85 D CA 0.220 54.276 54.000 0.094 0.000 1.060 85 D CB -0.045 40.802 40.800 0.078 0.000 1.112 85 D HN 0.680 nan 8.370 nan 0.000 0.561 86 E N -0.706 119.530 120.200 0.060 0.000 2.204 86 E HA -0.232 4.118 4.350 0.000 0.000 0.195 86 E C 0.760 177.395 176.600 0.058 0.000 0.990 86 E CA 0.891 57.322 56.400 0.053 0.000 0.821 86 E CB -0.444 29.279 29.700 0.038 0.000 0.750 86 E HN 0.268 nan 8.360 nan 0.000 0.477 87 N N 0.415 119.151 118.700 0.060 0.000 2.398 87 N HA 0.053 4.793 4.740 0.000 0.000 0.188 87 N C 0.956 176.512 175.510 0.077 0.000 1.122 87 N CA 0.977 54.063 53.050 0.060 0.000 0.866 87 N CB 1.036 39.553 38.487 0.050 0.000 0.970 87 N HN 0.472 nan 8.380 nan 0.000 0.462 88 G N 0.489 109.345 108.800 0.092 0.000 2.141 88 G HA2 -0.210 3.750 3.960 0.000 0.000 0.242 88 G HA3 -0.210 3.750 3.960 0.000 0.000 0.242 88 G C -0.554 174.411 174.900 0.109 0.000 0.982 88 G CA -0.192 44.972 45.100 0.106 0.000 0.662 88 G HN 0.247 nan 8.290 nan 0.000 0.527 89 D N -0.369 120.091 120.400 0.100 0.000 2.264 89 D HA 0.549 5.189 4.640 0.000 0.000 0.249 89 D C 1.422 177.792 176.300 0.116 0.000 1.070 89 D CA -0.252 53.804 54.000 0.093 0.000 0.912 89 D CB 1.458 42.296 40.800 0.062 0.000 1.193 89 D HN 0.137 nan 8.370 nan 0.000 0.427 90 L N 0.841 122.123 121.223 0.098 0.000 2.766 90 L HA 0.260 4.600 4.340 0.000 0.000 0.242 90 L C 1.218 178.114 176.870 0.043 0.000 1.136 90 L CA 0.020 54.926 54.840 0.111 0.000 0.933 90 L CB 0.164 42.263 42.059 0.066 0.000 1.241 90 L HN 0.641 nan 8.230 nan 0.000 0.522 91 G N 1.550 110.354 108.800 0.008 0.000 2.725 91 G HA2 -0.194 3.766 3.960 0.000 0.000 0.220 91 G HA3 -0.194 3.766 3.960 0.000 0.000 0.220 91 G C -2.522 172.325 174.900 -0.088 0.000 1.357 91 G CA -0.461 44.619 45.100 -0.033 0.000 0.866 91 G HN 0.009 nan 8.290 nan 0.000 0.548 92 P HA 0.330 nan 4.420 nan 0.000 0.218 92 P C 0.982 178.160 177.300 -0.204 0.000 1.793 92 P CA 0.443 63.452 63.100 -0.152 0.000 0.941 92 P CB -0.391 31.223 31.700 -0.144 0.000 1.919 93 V N -2.105 117.669 119.914 -0.233 0.000 3.697 93 V HA 0.010 4.130 4.120 0.000 0.000 0.285 93 V C 1.535 177.435 176.094 -0.324 0.000 1.041 93 V CA -0.252 61.854 62.300 -0.324 0.000 1.045 93 V CB -1.011 30.614 31.823 -0.329 0.000 1.227 93 V HN 0.105 nan 8.190 nan 0.000 0.448 94 Y N 1.704 121.817 120.300 -0.311 0.000 1.971 94 Y HA -0.377 4.173 4.550 0.000 0.000 0.181 94 Y C 2.702 178.194 175.900 -0.680 0.000 1.167 94 Y CA 3.082 60.856 58.100 -0.543 0.000 0.869 94 Y CB -1.938 35.925 38.460 -0.996 0.000 0.693 94 Y HN 0.803 nan 8.280 nan 0.000 0.587 95 G N -0.980 107.488 108.800 -0.554 0.000 2.505 95 G HA2 -0.391 3.570 3.960 0.000 0.000 0.220 95 G HA3 -0.391 3.570 3.960 0.000 0.000 0.220 95 G C 1.582 176.370 174.900 -0.187 0.000 1.145 95 G CA 1.630 46.449 45.100 -0.468 0.000 0.761 95 G HN 0.405 nan 8.290 nan 0.000 0.571 96 K N 0.224 120.510 120.400 -0.189 0.000 2.057 96 K HA -0.074 4.246 4.320 0.000 0.000 0.207 96 K C 2.561 179.195 176.600 0.056 0.000 1.049 96 K CA 1.374 57.611 56.287 -0.084 0.000 0.931 96 K CB -0.224 32.205 32.500 -0.119 0.000 0.714 96 K HN 0.247 nan 8.250 nan 0.000 0.440 97 Q N -0.775 119.081 119.800 0.094 0.000 2.123 97 Q HA -0.112 4.228 4.340 0.000 0.000 0.199 97 Q C 1.953 178.249 176.000 0.493 0.000 0.966 97 Q CA 1.192 57.169 55.803 0.291 0.000 0.845 97 Q CB -0.432 28.460 28.738 0.257 0.000 0.907 97 Q HN 0.417 nan 8.270 nan 0.000 0.439 98 W N 1.345 122.742 121.300 0.162 0.000 2.358 98 W HA -0.090 4.570 4.660 0.000 0.000 0.303 98 W C 2.040 178.648 176.519 0.149 0.000 1.208 98 W CA 0.788 58.239 57.345 0.177 0.000 1.274 98 W CB -0.199 29.381 29.460 0.200 0.000 1.138 98 W HN 0.124 nan 8.180 nan 0.000 0.515 99 R N -1.290 119.412 120.500 0.337 0.000 2.254 99 R HA 0.348 4.688 4.340 0.000 0.000 0.193 99 R C 0.496 176.871 176.300 0.126 0.000 0.929 99 R CA 0.895 57.102 56.100 0.177 0.000 1.038 99 R CB -0.166 30.167 30.300 0.054 0.000 1.009 99 R HN 0.010 nan 8.270 nan 0.000 0.512 100 A N 0.321 123.244 122.820 0.171 0.000 3.339 100 A HA 0.110 4.430 4.320 0.000 0.000 0.219 100 A C -0.992 176.821 177.584 0.381 0.000 0.974 100 A CA -0.676 51.483 52.037 0.202 0.000 1.050 100 A CB -0.204 18.774 19.000 -0.037 0.000 1.271 100 A HN 0.317 nan 8.150 nan 0.000 0.565 101 W N 3.240 124.627 121.300 0.146 0.000 2.417 101 W HA 0.233 4.893 4.660 -0.000 0.000 0.332 101 W C -2.939 173.626 176.519 0.077 0.000 1.413 101 W CA -1.164 56.242 57.345 0.102 0.000 1.299 101 W CB 0.550 30.051 29.460 0.068 0.000 1.304 101 W HN 0.291 nan 8.180 nan 0.000 0.565 102 P HA 0.096 nan 4.420 nan 0.000 0.281 102 P C -0.154 177.127 177.300 -0.032 0.000 1.252 102 P CA 0.200 63.211 63.100 -0.147 0.000 0.778 102 P CB 1.098 32.685 31.700 -0.188 0.000 0.895 103 T N 0.262 114.795 114.554 -0.035 0.000 2.944 103 T HA 0.440 4.790 4.350 0.000 0.000 0.284 103 T C -1.861 172.819 174.700 -0.034 0.000 1.010 103 T CA -2.153 59.979 62.100 0.053 0.000 1.025 103 T CB 0.561 69.471 68.868 0.070 0.000 1.079 103 T HN 0.071 nan 8.240 nan 0.000 0.516 104 P HA -0.036 nan 4.420 nan 0.000 0.220 104 P C 0.910 178.195 177.300 -0.025 0.000 1.148 104 P CA 0.864 63.953 63.100 -0.018 0.000 0.803 104 P CB -0.074 31.628 31.700 0.004 0.000 0.782 105 D N -1.665 118.721 120.400 -0.022 0.000 2.349 105 D HA 0.076 4.716 4.640 0.000 0.000 0.224 105 D C 1.382 177.662 176.300 -0.034 0.000 1.029 105 D CA 0.604 54.592 54.000 -0.020 0.000 0.879 105 D CB -0.871 39.923 40.800 -0.009 0.000 0.906 105 D HN 0.223 nan 8.370 nan 0.000 0.528 106 G N -0.025 108.733 108.800 -0.070 0.000 2.175 106 G HA2 -0.252 3.708 3.960 0.000 0.000 0.244 106 G HA3 -0.252 3.708 3.960 0.000 0.000 0.244 106 G C 0.338 175.153 174.900 -0.141 0.000 0.982 106 G CA -0.218 44.827 45.100 -0.092 0.000 0.641 106 G HN 0.329 nan 8.290 nan 0.000 0.527 107 R N 0.274 120.691 120.500 -0.138 0.000 2.549 107 R HA 0.700 5.040 4.340 0.000 0.000 0.259 107 R C -0.095 176.041 176.300 -0.273 0.000 1.095 107 R CA -0.328 55.716 56.100 -0.093 0.000 1.148 107 R CB 0.357 30.653 30.300 -0.007 0.000 1.181 107 R HN 0.475 nan 8.270 nan 0.000 0.571 108 H N -0.139 118.973 119.070 0.069 0.000 2.768 108 H HA 0.466 5.022 4.556 0.000 0.000 0.371 108 H C -0.375 175.012 175.328 0.099 0.000 1.151 108 H CA -0.663 55.445 56.048 0.100 0.000 1.165 108 H CB 2.280 32.083 29.762 0.067 0.000 1.722 108 H HN 0.263 nan 8.280 nan 0.000 0.543 109 I N 1.806 122.529 120.570 0.254 0.000 2.378 109 I HA 0.025 4.195 4.170 0.000 0.000 0.291 109 I C -0.062 176.145 176.117 0.149 0.000 0.992 109 I CA -0.571 60.811 61.300 0.136 0.000 1.154 109 I CB 1.628 39.636 38.000 0.013 0.000 1.315 109 I HN 0.430 nan 8.210 nan 0.000 0.448 110 D N 5.967 126.426 120.400 0.098 0.000 2.479 110 D HA 0.146 4.786 4.640 0.000 0.000 0.218 110 D C 0.829 177.180 176.300 0.085 0.000 1.131 110 D CA -0.058 54.004 54.000 0.104 0.000 0.916 110 D CB 0.897 41.744 40.800 0.078 0.000 1.022 110 D HN 0.485 nan 8.370 nan 0.000 0.515 111 Q N 2.506 122.353 119.800 0.079 0.000 2.170 111 Q HA -0.109 4.231 4.340 0.000 0.000 0.203 111 Q C 1.661 177.672 176.000 0.018 0.000 0.976 111 Q CA 0.786 56.586 55.803 -0.006 0.000 0.858 111 Q CB 0.442 29.135 28.738 -0.076 0.000 0.907 111 Q HN 0.592 nan 8.270 nan 0.000 0.433 112 I N 0.456 121.108 120.570 0.137 0.000 2.252 112 I HA -0.199 3.971 4.170 0.000 0.000 0.245 112 I C 2.128 178.345 176.117 0.167 0.000 1.102 112 I CA 1.419 62.828 61.300 0.181 0.000 1.385 112 I CB -1.431 36.828 38.000 0.432 0.000 1.064 112 I HN 0.177 nan 8.210 nan 0.000 0.414 113 T N 0.843 115.553 114.554 0.259 0.000 2.746 113 T HA -0.149 4.201 4.350 0.000 0.000 0.267 113 T C 1.938 176.678 174.700 0.066 0.000 1.039 113 T CA 2.064 64.281 62.100 0.194 0.000 1.142 113 T CB -0.297 68.691 68.868 0.201 0.000 0.866 113 T HN 0.357 nan 8.240 nan 0.000 0.444 114 T N 1.792 116.367 114.554 0.035 0.000 2.652 114 T HA -0.093 4.257 4.350 0.000 0.000 0.267 114 T C 2.156 176.832 174.700 -0.041 0.000 1.039 114 T CA 1.096 63.188 62.100 -0.013 0.000 1.153 114 T CB -0.607 68.237 68.868 -0.040 0.000 0.863 114 T HN 0.142 nan 8.240 nan 0.000 0.428 115 V N 1.311 121.189 119.914 -0.061 0.000 2.332 115 V HA -0.118 4.002 4.120 0.000 0.000 0.248 115 V C 2.470 178.484 176.094 -0.133 0.000 1.055 115 V CA 1.233 63.470 62.300 -0.105 0.000 1.038 115 V CB -0.613 31.124 31.823 -0.143 0.000 0.651 115 V HN 0.298 nan 8.190 nan 0.000 0.450 116 L N 0.480 121.633 121.223 -0.116 0.000 2.046 116 L HA -0.118 4.222 4.340 0.000 0.000 0.208 116 L C 2.184 179.008 176.870 -0.077 0.000 1.077 116 L CA 1.803 56.572 54.840 -0.119 0.000 0.747 116 L CB -1.290 40.701 42.059 -0.114 0.000 0.896 116 L HN 0.362 nan 8.230 nan 0.000 0.432 117 N N -0.880 117.792 118.700 -0.046 0.000 2.270 117 N HA -0.143 4.597 4.740 0.000 0.000 0.181 117 N C 1.792 177.277 175.510 -0.041 0.000 1.016 117 N CA 0.801 53.831 53.050 -0.033 0.000 0.870 117 N CB -0.072 38.407 38.487 -0.014 0.000 0.979 117 N HN 0.498 nan 8.380 nan 0.000 0.431 118 Q N 0.296 120.066 119.800 -0.050 0.000 2.079 118 Q HA 0.033 4.373 4.340 0.000 0.000 0.200 118 Q C 2.105 178.073 176.000 -0.054 0.000 0.974 118 Q CA 0.785 56.560 55.803 -0.047 0.000 0.840 118 Q CB -0.075 28.637 28.738 -0.044 0.000 0.898 118 Q HN 0.322 nan 8.270 nan 0.000 0.430 119 L N 0.529 121.706 121.223 -0.077 0.000 2.083 119 L HA -0.216 4.125 4.340 0.000 0.000 0.209 119 L C 2.152 178.984 176.870 -0.063 0.000 1.083 119 L CA 1.334 56.125 54.840 -0.081 0.000 0.752 119 L CB -0.203 41.779 42.059 -0.128 0.000 0.899 119 L HN 0.138 nan 8.230 nan 0.000 0.433 120 K N -0.649 119.716 120.400 -0.058 0.000 2.167 120 K HA -0.017 4.304 4.320 0.000 0.000 0.203 120 K C 1.563 178.141 176.600 -0.035 0.000 1.052 120 K CA 0.893 57.153 56.287 -0.044 0.000 0.956 120 K CB 0.053 32.530 32.500 -0.039 0.000 0.735 120 K HN 0.341 nan 8.250 nan 0.000 0.451 121 N N 0.084 118.763 118.700 -0.034 0.000 2.348 121 N HA -0.050 4.690 4.740 0.000 0.000 0.183 121 N C -0.293 175.199 175.510 -0.029 0.000 1.094 121 N CA 0.580 53.613 53.050 -0.028 0.000 0.885 121 N CB 0.783 39.256 38.487 -0.023 0.000 1.065 121 N HN 0.027 nan 8.380 nan 0.000 0.472 122 D N 0.456 120.835 120.400 -0.034 0.000 2.968 122 D HA 0.166 4.806 4.640 0.000 0.000 0.301 122 D C -1.901 174.374 176.300 -0.041 0.000 1.226 122 D CA -1.560 52.420 54.000 -0.034 0.000 0.746 122 D CB 0.838 41.621 40.800 -0.028 0.000 1.278 122 D HN -0.046 nan 8.370 nan 0.000 0.544 123 P HA -0.081 nan 4.420 nan 0.000 0.221 123 P C 0.381 177.626 177.300 -0.091 0.000 1.145 123 P CA 0.835 63.896 63.100 -0.065 0.000 0.795 123 P CB 0.461 32.120 31.700 -0.068 0.000 0.775 124 D N -0.432 119.918 120.400 -0.083 0.000 2.328 124 D HA 0.008 4.648 4.640 0.000 0.000 0.226 124 D C 0.783 177.049 176.300 -0.057 0.000 1.066 124 D CA 0.294 54.235 54.000 -0.099 0.000 0.861 124 D CB -0.129 40.625 40.800 -0.077 0.000 0.912 124 D HN 0.127 nan 8.370 nan 0.000 0.521 125 S N 0.487 116.166 115.700 -0.036 0.000 2.558 125 S HA -0.007 4.463 4.470 0.000 0.000 0.288 125 S C 1.172 175.782 174.600 0.017 0.000 1.318 125 S CA -0.085 58.108 58.200 -0.010 0.000 1.056 125 S CB 0.719 63.912 63.200 -0.010 0.000 0.853 125 S HN 0.120 nan 8.310 nan 0.000 0.505 126 R N 2.074 122.592 120.500 0.029 0.000 2.388 126 R HA 0.134 4.474 4.340 0.000 0.000 0.247 126 R C 0.532 176.863 176.300 0.051 0.000 0.931 126 R CA 0.085 56.221 56.100 0.060 0.000 1.082 126 R CB 0.055 30.387 30.300 0.052 0.000 1.135 126 R HN 0.665 nan 8.270 nan 0.000 0.525 127 R N 0.267 120.783 120.500 0.028 0.000 2.772 127 R HA 0.300 4.640 4.340 0.000 0.000 0.358 127 R C -0.536 175.756 176.300 -0.013 0.000 1.143 127 R CA -0.299 55.805 56.100 0.007 0.000 1.153 127 R CB -0.087 30.208 30.300 -0.008 0.000 1.329 127 R HN 0.013 nan 8.270 nan 0.000 0.615 128 I N 2.366 122.951 120.570 0.024 0.000 2.227 128 I HA 0.274 4.444 4.170 0.000 0.000 0.297 128 I C -0.251 175.881 176.117 0.025 0.000 1.173 128 I CA -0.114 61.212 61.300 0.044 0.000 1.356 128 I CB 0.052 38.123 38.000 0.119 0.000 1.485 128 I HN 0.292 nan 8.210 nan 0.000 0.604 129 I N 4.709 125.200 120.570 -0.131 0.000 2.689 129 I HA 0.485 4.655 4.170 0.000 0.000 0.299 129 I C -0.574 175.240 176.117 -0.506 0.000 1.059 129 I CA -0.985 60.099 61.300 -0.362 0.000 1.055 129 I CB 2.825 40.578 38.000 -0.410 0.000 1.243 129 I HN -0.017 nan 8.210 nan 0.000 0.425 130 V N 3.465 122.857 119.914 -0.869 0.000 2.487 130 V HA 0.436 4.556 4.120 0.000 0.000 0.298 130 V C -0.358 175.242 176.094 -0.824 0.000 1.028 130 V CA -0.500 61.253 62.300 -0.912 0.000 0.860 130 V CB 1.743 32.703 31.823 -1.438 0.000 0.991 130 V HN 0.744 nan 8.190 nan 0.000 0.427 131 S N 3.147 118.627 115.700 -0.366 0.000 2.502 131 S HA 0.701 5.172 4.470 0.000 0.000 0.304 131 S C 0.693 175.538 174.600 0.408 0.000 1.097 131 S CA 0.190 58.402 58.200 0.020 0.000 1.045 131 S CB 1.841 65.172 63.200 0.220 0.000 1.019 131 S HN 0.997 nan 8.310 nan 0.000 0.481 132 A N 4.657 127.796 122.820 0.533 0.000 2.238 132 A HA 0.217 4.537 4.320 0.000 0.000 0.210 132 A C 0.689 178.510 177.584 0.396 0.000 1.179 132 A CA -0.387 51.966 52.037 0.525 0.000 0.827 132 A CB -0.079 19.248 19.000 0.544 0.000 0.856 132 A HN 0.879 nan 8.150 nan 0.000 0.488 133 W N 2.387 123.891 121.300 0.340 0.000 1.606 133 W HA 0.178 4.838 4.660 -0.000 0.000 0.455 133 W C -0.411 176.233 176.519 0.208 0.000 0.711 133 W CA -0.543 56.941 57.345 0.233 0.000 1.876 133 W CB -0.067 29.545 29.460 0.252 0.000 1.776 133 W HN 0.218 nan 8.180 nan 0.000 0.229 134 N N 2.991 121.520 118.700 -0.285 0.000 2.555 134 N HA 0.008 4.748 4.740 0.000 0.000 0.244 134 N C 0.981 176.177 175.510 -0.523 0.000 1.114 134 N CA 0.102 52.762 53.050 -0.650 0.000 0.963 134 N CB 0.926 38.694 38.487 -1.199 0.000 1.276 134 N HN 0.093 nan 8.380 nan 0.000 0.510 135 V N 3.068 122.811 119.914 -0.286 0.000 2.324 135 V HA -0.231 3.889 4.120 0.000 0.000 0.250 135 V C 2.268 178.229 176.094 -0.222 0.000 1.060 135 V CA 2.353 64.515 62.300 -0.230 0.000 1.042 135 V CB -0.880 30.964 31.823 0.036 0.000 0.650 135 V HN 0.722 nan 8.190 nan 0.000 0.450 136 G N -1.166 107.512 108.800 -0.203 0.000 2.559 136 G HA2 -0.135 3.826 3.960 0.000 0.000 0.216 136 G HA3 -0.135 3.826 3.960 0.000 0.000 0.216 136 G C 1.259 176.025 174.900 -0.222 0.000 1.126 136 G CA 0.488 45.481 45.100 -0.178 0.000 0.778 136 G HN 0.601 nan 8.290 nan 0.000 0.543 137 E N -0.472 119.543 120.200 -0.309 0.000 2.562 137 E HA 0.205 4.556 4.350 0.000 0.000 0.214 137 E C 2.069 178.503 176.600 -0.277 0.000 0.979 137 E CA -0.342 55.889 56.400 -0.282 0.000 1.002 137 E CB 0.329 29.829 29.700 -0.334 0.000 1.048 137 E HN 0.354 nan 8.360 nan 0.000 0.488 138 L N 2.124 123.150 121.223 -0.329 0.000 2.043 138 L HA -0.236 4.105 4.340 0.000 0.000 0.212 138 L C 2.300 179.057 176.870 -0.190 0.000 1.075 138 L CA 1.650 56.289 54.840 -0.334 0.000 0.752 138 L CB -0.617 41.197 42.059 -0.408 0.000 0.891 138 L HN 0.184 nan 8.230 nan 0.000 0.432 139 D N 0.263 120.582 120.400 -0.135 0.000 2.264 139 D HA -0.203 4.437 4.640 0.000 0.000 0.208 139 D C 1.620 177.884 176.300 -0.059 0.000 0.966 139 D CA 1.134 55.090 54.000 -0.074 0.000 0.864 139 D CB -0.187 40.580 40.800 -0.054 0.000 0.933 139 D HN 0.330 nan 8.370 nan 0.000 0.499 140 K N -0.746 119.602 120.400 -0.085 0.000 2.400 140 K HA 0.185 4.505 4.320 0.000 0.000 0.194 140 K C 0.820 177.387 176.600 -0.054 0.000 1.033 140 K CA 0.049 56.298 56.287 -0.064 0.000 1.021 140 K CB 0.229 32.680 32.500 -0.083 0.000 0.808 140 K HN 0.193 nan 8.250 nan 0.000 0.505 141 M N 0.085 119.639 119.600 -0.077 0.000 2.274 141 M HA 0.192 4.672 4.480 0.000 0.000 0.344 141 M C 1.178 177.495 176.300 0.029 0.000 1.161 141 M CA -0.315 54.947 55.300 -0.063 0.000 1.126 141 M CB 1.446 33.959 32.600 -0.145 0.000 1.522 141 M HN 0.020 nan 8.290 nan 0.000 0.461 142 A N 2.659 125.538 122.820 0.098 0.000 1.972 142 A HA 0.062 4.382 4.320 0.000 0.000 0.219 142 A C 0.483 178.237 177.584 0.283 0.000 1.169 142 A CA 1.319 53.510 52.037 0.257 0.000 0.635 142 A CB 0.035 19.271 19.000 0.392 0.000 0.810 142 A HN 0.632 nan 8.150 nan 0.000 0.446 143 L N -1.890 119.388 121.223 0.092 0.000 2.505 143 L HA 0.691 5.031 4.340 0.000 0.000 0.266 143 L C -0.218 176.604 176.870 -0.080 0.000 0.954 143 L CA -0.399 54.421 54.840 -0.033 0.000 0.852 143 L CB 1.320 43.161 42.059 -0.363 0.000 1.282 143 L HN 0.215 nan 8.230 nan 0.000 0.403 144 A N 5.612 128.410 122.820 -0.035 0.000 2.462 144 A HA 0.630 4.950 4.320 0.000 0.000 0.243 144 A C -2.354 175.230 177.584 0.001 0.000 1.076 144 A CA -1.020 50.959 52.037 -0.097 0.000 0.773 144 A CB -0.680 18.296 19.000 -0.040 0.000 1.010 144 A HN 0.633 nan 8.150 nan 0.000 0.493 145 P HA 0.054 nan 4.420 nan 0.000 0.261 145 P C 0.212 177.723 177.300 0.352 0.000 1.183 145 P CA -0.033 63.033 63.100 -0.056 0.000 0.761 145 P CB 0.332 32.071 31.700 0.063 0.000 0.785 146 C N 1.799 121.332 119.300 0.389 0.000 2.541 146 C HA 0.001 4.461 4.460 0.000 0.000 0.284 146 C C 1.101 176.379 174.990 0.480 0.000 1.341 146 C CA 0.371 59.648 59.018 0.431 0.000 1.732 146 C CB -1.636 26.368 27.740 0.440 0.000 2.126 146 C HN 0.676 nan 8.230 nan 0.000 0.505 147 H N -0.450 118.986 119.070 0.611 0.000 2.908 147 H HA 0.633 5.189 4.556 0.000 0.000 0.269 147 H C 0.467 176.191 175.328 0.660 0.000 1.303 147 H CA 0.192 56.549 56.048 0.515 0.000 1.341 147 H CB 0.350 30.415 29.762 0.504 0.000 1.519 147 H HN 0.216 nan 8.280 nan 0.000 0.505 148 A N 3.419 126.586 122.820 0.578 0.000 2.063 148 A HA 0.220 4.540 4.320 0.000 0.000 0.211 148 A C -0.098 177.893 177.584 0.678 0.000 1.177 148 A CA 0.156 52.566 52.037 0.621 0.000 0.759 148 A CB 0.208 19.514 19.000 0.510 0.000 0.857 148 A HN 0.596 nan 8.150 nan 0.000 0.468 149 F N 0.141 120.342 119.950 0.419 0.000 2.604 149 F HA 0.546 5.073 4.527 -0.000 0.000 0.316 149 F C -1.822 174.153 175.800 0.291 0.000 1.136 149 F CA -1.886 56.281 58.000 0.278 0.000 0.989 149 F CB 1.397 40.481 39.000 0.139 0.000 1.258 149 F HN 0.166 nan 8.300 nan 0.000 0.451 150 F N 2.988 122.787 119.950 -0.251 0.000 2.613 150 F HA 0.719 5.247 4.527 0.001 0.000 0.310 150 F C -1.540 174.023 175.800 -0.396 0.000 1.085 150 F CA -0.944 56.911 58.000 -0.242 0.000 0.945 150 F CB 1.731 40.588 39.000 -0.238 0.000 1.298 150 F HN 0.614 nan 8.300 nan 0.000 0.455 151 Q N 1.895 121.574 119.800 -0.202 0.000 2.372 151 Q HA 0.618 4.958 4.340 0.000 0.000 0.273 151 Q C -2.185 173.649 176.000 -0.277 0.000 1.078 151 Q CA -0.652 55.025 55.803 -0.209 0.000 0.806 151 Q CB 2.331 31.051 28.738 -0.030 0.000 1.332 151 Q HN 0.717 nan 8.270 nan 0.000 0.435 152 F N 1.950 121.957 119.950 0.094 0.000 2.483 152 F HA 0.595 5.122 4.527 -0.000 0.000 0.329 152 F C -0.701 175.210 175.800 0.185 0.000 1.064 152 F CA -0.530 57.557 58.000 0.144 0.000 0.986 152 F CB 1.433 40.490 39.000 0.096 0.000 1.218 152 F HN 0.521 nan 8.300 nan 0.000 0.484 153 Y N 0.620 121.057 120.300 0.228 0.000 2.519 153 Y HA 0.669 5.219 4.550 0.000 0.000 0.336 153 Y C -2.060 173.906 175.900 0.109 0.000 1.089 153 Y CA -1.066 57.107 58.100 0.121 0.000 1.025 153 Y CB 1.509 40.013 38.460 0.072 0.000 1.318 153 Y HN 0.352 nan 8.280 nan 0.000 0.452 154 V N 4.714 124.375 119.914 -0.422 0.000 2.540 154 V HA 0.959 5.079 4.120 0.000 0.000 0.302 154 V C -0.757 175.074 176.094 -0.437 0.000 1.035 154 V CA -0.212 61.932 62.300 -0.261 0.000 0.873 154 V CB 1.301 33.037 31.823 -0.145 0.000 0.992 154 V HN 0.973 nan 8.190 nan 0.000 0.428 155 A N 2.708 125.433 122.820 -0.159 0.000 2.459 155 A HA 0.706 5.026 4.320 0.000 0.000 0.296 155 A C -0.370 177.213 177.584 -0.000 0.000 1.039 155 A CA -0.473 51.517 52.037 -0.080 0.000 0.698 155 A CB 1.090 20.138 19.000 0.080 0.000 1.261 155 A HN 0.834 nan 8.150 nan 0.000 0.405 156 D N 1.443 121.837 120.400 -0.010 0.000 2.708 156 D HA -0.188 4.452 4.640 0.000 0.000 0.236 156 D C 1.178 177.481 176.300 0.005 0.000 1.146 156 D CA 2.884 56.887 54.000 0.005 0.000 0.662 156 D CB -1.251 39.563 40.800 0.023 0.000 1.059 156 D HN 2.194 nan 8.370 nan 0.000 0.428 157 G N -0.660 108.135 108.800 -0.008 0.000 2.168 157 G HA2 -0.371 3.589 3.960 0.000 0.000 0.263 157 G HA3 -0.371 3.589 3.960 0.000 0.000 0.263 157 G C 0.228 175.132 174.900 0.008 0.000 0.977 157 G CA 0.867 45.965 45.100 -0.004 0.000 0.659 157 G HN 0.495 nan 8.290 nan 0.000 0.533 158 K N -0.434 119.979 120.400 0.021 0.000 2.221 158 K HA 0.646 4.966 4.320 0.000 0.000 0.258 158 K C -0.670 175.970 176.600 0.068 0.000 0.944 158 K CA -1.076 55.237 56.287 0.044 0.000 0.823 158 K CB 2.359 34.896 32.500 0.063 0.000 1.113 158 K HN 0.091 nan 8.250 nan 0.000 0.431 159 L N 1.921 123.191 121.223 0.077 0.000 2.264 159 L HA 0.293 4.633 4.340 0.000 0.000 0.289 159 L C -0.700 176.293 176.870 0.206 0.000 1.044 159 L CA 0.426 55.348 54.840 0.136 0.000 0.807 159 L CB 1.243 43.365 42.059 0.105 0.000 1.192 159 L HN 0.525 nan 8.230 nan 0.000 0.425 160 S N 3.398 119.270 115.700 0.286 0.000 2.704 160 S HA 0.729 5.199 4.470 0.000 0.000 0.305 160 S C -1.214 173.568 174.600 0.303 0.000 1.107 160 S CA -0.594 57.771 58.200 0.275 0.000 0.993 160 S CB 1.672 65.012 63.200 0.234 0.000 1.110 160 S HN 0.838 nan 8.310 nan 0.000 0.534 161 C N 1.621 121.047 119.300 0.211 0.000 2.782 161 C HA 0.677 5.138 4.460 0.000 0.000 0.328 161 C C -1.305 173.697 174.990 0.019 0.000 1.145 161 C CA -0.350 58.686 59.018 0.030 0.000 1.358 161 C CB 1.069 28.824 27.740 0.025 0.000 1.841 161 C HN 0.973 nan 8.230 nan 0.000 0.477 162 Q N 3.602 123.345 119.800 -0.095 0.000 2.333 162 Q HA 0.723 5.063 4.340 0.000 0.000 0.267 162 Q C -1.612 174.331 176.000 -0.095 0.000 1.012 162 Q CA -0.634 55.074 55.803 -0.159 0.000 0.824 162 Q CB 1.794 30.450 28.738 -0.137 0.000 1.290 162 Q HN 0.800 nan 8.270 nan 0.000 0.449 163 L N 4.199 125.308 121.223 -0.190 0.000 2.317 163 L HA 0.458 4.798 4.340 0.000 0.000 0.281 163 L C -1.886 174.877 176.870 -0.177 0.000 1.024 163 L CA -0.484 54.279 54.840 -0.129 0.000 0.810 163 L CB 1.354 43.287 42.059 -0.210 0.000 1.240 163 L HN 0.715 nan 8.230 nan 0.000 0.427 164 Y N 4.049 124.300 120.300 -0.081 0.000 2.385 164 Y HA 0.429 4.979 4.550 0.001 0.000 0.341 164 Y C -0.341 175.501 175.900 -0.096 0.000 0.965 164 Y CA -0.137 57.865 58.100 -0.164 0.000 1.180 164 Y CB 0.887 39.286 38.460 -0.101 0.000 1.139 164 Y HN 0.742 nan 8.280 nan 0.000 0.502 165 Q N 5.977 125.396 119.800 -0.634 0.000 2.431 165 Q HA 0.246 4.586 4.340 0.000 0.000 0.249 165 Q C 0.717 176.532 176.000 -0.308 0.000 1.025 165 Q CA -0.750 54.925 55.803 -0.214 0.000 0.835 165 Q CB 0.739 29.480 28.738 0.004 0.000 1.207 165 Q HN 0.913 nan 8.270 nan 0.000 0.490 166 R N 1.233 121.732 120.500 -0.002 0.000 2.148 166 R HA 0.062 4.402 4.340 0.000 0.000 0.227 166 R C 0.261 176.650 176.300 0.148 0.000 1.103 166 R CA 0.907 57.061 56.100 0.090 0.000 0.983 166 R CB 0.234 30.625 30.300 0.152 0.000 0.874 166 R HN 0.269 nan 8.270 nan 0.000 0.451 167 S N -0.832 114.995 115.700 0.210 0.000 2.619 167 S HA 0.500 4.970 4.470 0.000 0.000 0.280 167 S C -1.595 173.163 174.600 0.263 0.000 1.150 167 S CA -0.817 57.563 58.200 0.300 0.000 0.978 167 S CB 1.426 64.848 63.200 0.369 0.000 1.041 167 S HN 0.373 nan 8.310 nan 0.000 0.485 168 C N 4.680 124.028 119.300 0.080 0.000 2.396 168 C HA 0.633 5.093 4.460 0.000 0.000 0.321 168 C C -0.812 173.937 174.990 -0.402 0.000 1.233 168 C CA -0.612 58.420 59.018 0.024 0.000 1.440 168 C CB 0.803 28.689 27.740 0.244 0.000 2.110 168 C HN 0.945 nan 8.230 nan 0.000 0.473 169 D N 4.571 124.958 120.400 -0.021 0.000 2.411 169 D HA 0.177 4.817 4.640 0.000 0.000 0.225 169 D C 1.087 177.459 176.300 0.121 0.000 1.156 169 D CA 0.015 54.091 54.000 0.126 0.000 0.874 169 D CB 1.309 42.386 40.800 0.462 0.000 1.034 169 D HN 0.460 nan 8.370 nan 0.000 0.502 170 V N 4.503 124.438 119.914 0.035 0.000 2.287 170 V HA -0.224 3.896 4.120 0.000 0.000 0.248 170 V C 2.015 178.212 176.094 0.172 0.000 1.053 170 V CA 1.499 63.816 62.300 0.028 0.000 1.027 170 V CB -0.755 31.013 31.823 -0.092 0.000 0.646 170 V HN 0.560 nan 8.190 nan 0.000 0.447 171 F N -0.340 119.705 119.950 0.159 0.000 2.098 171 F HA -0.091 4.437 4.527 0.000 0.000 0.294 171 F C 2.000 177.844 175.800 0.074 0.000 1.107 171 F CA 1.760 59.840 58.000 0.133 0.000 1.234 171 F CB -0.123 38.912 39.000 0.058 0.000 1.002 171 F HN 0.054 nan 8.300 nan 0.000 0.472 172 L N -0.192 121.102 121.223 0.119 0.000 2.168 172 L HA 0.280 4.620 4.340 0.000 0.000 0.203 172 L C 2.384 179.227 176.870 -0.045 0.000 1.078 172 L CA 1.840 56.661 54.840 -0.031 0.000 0.780 172 L CB -1.177 40.949 42.059 0.112 0.000 0.939 172 L HN 0.225 nan 8.230 nan 0.000 0.451 173 G N -1.183 107.660 108.800 0.071 0.000 2.437 173 G HA2 -0.149 3.811 3.960 0.000 0.000 0.212 173 G HA3 -0.149 3.811 3.960 0.000 0.000 0.212 173 G C 1.503 176.464 174.900 0.101 0.000 1.174 173 G CA 0.562 45.706 45.100 0.072 0.000 0.811 173 G HN 0.274 nan 8.290 nan 0.000 0.537 174 L N 1.807 123.076 121.223 0.077 0.000 2.013 174 L HA -0.007 4.333 4.340 0.000 0.000 0.212 174 L C 0.033 176.859 176.870 -0.073 0.000 1.073 174 L CA 2.092 56.936 54.840 0.006 0.000 0.753 174 L CB -0.955 41.083 42.059 -0.035 0.000 0.890 174 L HN 0.106 nan 8.230 nan 0.000 0.432 175 P HA -0.184 nan 4.420 nan 0.000 0.215 175 P C 1.620 178.843 177.300 -0.128 0.000 1.153 175 P CA 1.510 64.441 63.100 -0.282 0.000 0.853 175 P CB -0.143 31.348 31.700 -0.349 0.000 0.788 176 F N 0.293 120.135 119.950 -0.180 0.000 2.075 176 F HA -0.170 4.357 4.527 0.000 0.000 0.297 176 F C 1.984 177.713 175.800 -0.119 0.000 1.113 176 F CA 1.781 59.706 58.000 -0.126 0.000 1.218 176 F CB -1.277 37.684 39.000 -0.065 0.000 0.984 176 F HN -0.072 nan 8.300 nan 0.000 0.472 177 N N 0.146 118.931 118.700 0.142 0.000 2.120 177 N HA -0.181 4.559 4.740 0.000 0.000 0.188 177 N C 1.902 177.442 175.510 0.049 0.000 1.024 177 N CA 1.483 54.594 53.050 0.102 0.000 0.852 177 N CB -0.274 38.334 38.487 0.202 0.000 1.003 177 N HN 0.212 nan 8.380 nan 0.000 0.424 178 I N 1.219 121.747 120.570 -0.071 0.000 2.179 178 I HA -0.265 3.905 4.170 0.000 0.000 0.242 178 I C 2.527 178.363 176.117 -0.470 0.000 1.088 178 I CA 0.956 62.124 61.300 -0.219 0.000 1.357 178 I CB -0.374 37.421 38.000 -0.342 0.000 1.051 178 I HN 0.186 nan 8.210 nan 0.000 0.409 179 A N -0.374 122.198 122.820 -0.414 0.000 1.902 179 A HA -0.241 4.079 4.320 0.000 0.000 0.217 179 A C 2.479 179.892 177.584 -0.286 0.000 1.181 179 A CA 2.203 53.991 52.037 -0.416 0.000 0.623 179 A CB -0.847 17.981 19.000 -0.286 0.000 0.818 179 A HN 0.393 nan 8.150 nan 0.000 0.443 180 S N -1.564 113.971 115.700 -0.275 0.000 2.353 180 S HA -0.200 4.270 4.470 0.000 0.000 0.222 180 S C 1.911 176.277 174.600 -0.390 0.000 1.035 180 S CA 1.826 59.851 58.200 -0.292 0.000 1.025 180 S CB -0.529 62.514 63.200 -0.260 0.000 0.902 180 S HN 0.623 nan 8.310 nan 0.000 0.440 181 Y N 1.461 121.518 120.300 -0.404 0.000 2.293 181 Y HA 0.092 4.642 4.550 0.000 0.000 0.291 181 Y C 2.622 178.199 175.900 -0.538 0.000 1.137 181 Y CA 0.754 58.540 58.100 -0.522 0.000 1.202 181 Y CB -0.651 37.374 38.460 -0.726 0.000 0.990 181 Y HN 0.365 nan 8.280 nan 0.000 0.537 182 A N -0.215 122.283 122.820 -0.538 0.000 1.902 182 A HA -0.181 4.140 4.320 0.000 0.000 0.217 182 A C 2.145 179.789 177.584 0.100 0.000 1.181 182 A CA 1.545 53.394 52.037 -0.315 0.000 0.623 182 A CB -1.024 17.575 19.000 -0.669 0.000 0.818 182 A HN 0.404 nan 8.150 nan 0.000 0.443 183 L N -0.764 120.512 121.223 0.089 0.000 2.012 183 L HA -0.142 4.199 4.340 0.000 0.000 0.210 183 L C 2.273 179.142 176.870 -0.002 0.000 1.073 183 L CA 1.984 56.856 54.840 0.054 0.000 0.748 183 L CB -0.630 41.305 42.059 -0.207 0.000 0.891 183 L HN 0.373 nan 8.230 nan 0.000 0.431 184 L N -1.323 119.872 121.223 -0.046 0.000 2.042 184 L HA -0.163 4.177 4.340 0.000 0.000 0.210 184 L C 2.390 179.327 176.870 0.112 0.000 1.076 184 L CA 1.735 56.582 54.840 0.012 0.000 0.749 184 L CB -0.676 41.392 42.059 0.015 0.000 0.893 184 L HN 0.119 nan 8.230 nan 0.000 0.432 185 V N -0.513 119.506 119.914 0.176 0.000 2.343 185 V HA -0.334 3.786 4.120 0.000 0.000 0.247 185 V C 2.554 178.706 176.094 0.097 0.000 1.051 185 V CA 2.000 64.425 62.300 0.207 0.000 1.036 185 V CB -0.974 30.970 31.823 0.201 0.000 0.654 185 V HN 0.567 nan 8.190 nan 0.000 0.451 186 H N -0.810 118.309 119.070 0.081 0.000 2.353 186 H HA -0.038 4.518 4.556 0.000 0.000 0.300 186 H C 1.499 176.843 175.328 0.026 0.000 1.090 186 H CA 1.112 57.202 56.048 0.070 0.000 1.327 186 H CB -0.074 29.741 29.762 0.089 0.000 1.383 186 H HN 0.374 nan 8.280 nan 0.000 0.508 190 Q N -0.257 119.576 119.800 0.055 0.000 2.050 190 Q HA -0.233 4.107 4.340 0.000 0.000 0.202 190 Q C 1.783 177.819 176.000 0.060 0.000 0.980 190 Q CA 1.928 57.779 55.803 0.079 0.000 0.840 190 Q CB -0.082 28.745 28.738 0.149 0.000 0.898 190 Q HN 0.593 nan 8.270 nan 0.000 0.424 191 Q N -0.764 119.075 119.800 0.064 0.000 2.224 191 Q HA -0.086 4.254 4.340 0.000 0.000 0.203 191 Q C 1.537 177.530 176.000 -0.013 0.000 0.970 191 Q CA 0.901 56.720 55.803 0.026 0.000 0.865 191 Q CB 0.058 28.808 28.738 0.021 0.000 0.922 191 Q HN 0.445 nan 8.270 nan 0.000 0.445 192 C N 0.811 120.098 119.300 -0.022 0.000 2.884 192 C HA 0.143 4.603 4.460 0.000 0.000 0.287 192 C C -0.011 174.966 174.990 -0.022 0.000 1.310 192 C CA -0.744 58.253 59.018 -0.035 0.000 1.725 192 C CB -0.489 27.216 27.740 -0.059 0.000 2.060 192 C HN 0.437 nan 8.230 nan 0.000 0.618 193 D N 1.193 121.588 120.400 -0.008 0.000 2.723 193 D HA -0.147 4.493 4.640 0.000 0.000 0.236 193 D C -0.264 176.033 176.300 -0.005 0.000 1.138 193 D CA 0.908 54.906 54.000 -0.004 0.000 0.676 193 D CB -0.964 39.831 40.800 -0.008 0.000 1.069 193 D HN 0.478 nan 8.370 nan 0.000 0.430 194 L N -0.232 120.988 121.223 -0.004 0.000 2.303 194 L HA 0.410 4.750 4.340 0.000 0.000 0.266 194 L C 1.010 177.881 176.870 0.002 0.000 1.011 194 L CA -0.993 53.844 54.840 -0.003 0.000 0.818 194 L CB 1.470 43.525 42.059 -0.008 0.000 1.326 194 L HN -0.235 nan 8.230 nan 0.000 0.435 195 E N 0.617 120.820 120.200 0.004 0.000 2.280 195 E HA 0.337 4.687 4.350 0.000 0.000 0.261 195 E C -0.759 175.833 176.600 -0.014 0.000 1.088 195 E CA -0.554 55.847 56.400 0.002 0.000 0.915 195 E CB 1.929 31.638 29.700 0.014 0.000 1.141 195 E HN 0.324 nan 8.360 nan 0.000 0.433 196 V N -1.199 118.685 119.914 -0.049 0.000 2.546 196 V HA 0.701 4.821 4.120 0.000 0.000 0.284 196 V C 0.584 176.682 176.094 0.007 0.000 1.050 196 V CA 0.017 62.267 62.300 -0.083 0.000 0.981 196 V CB 0.958 32.601 31.823 -0.300 0.000 0.990 196 V HN 0.668 nan 8.190 nan 0.000 0.474 197 G N 3.158 111.992 108.800 0.056 0.000 3.392 197 G HA2 0.401 4.361 3.960 0.000 0.000 0.188 197 G HA3 0.401 4.361 3.960 0.000 0.000 0.188 197 G C -0.634 174.336 174.900 0.117 0.000 1.485 197 G CA -0.370 44.788 45.100 0.097 0.000 0.943 197 G HN 0.720 nan 8.290 nan 0.000 0.627 198 D N -0.472 120.011 120.400 0.139 0.000 2.228 198 D HA 0.445 5.085 4.640 0.000 0.000 0.247 198 D C -1.433 175.009 176.300 0.236 0.000 0.995 198 D CA -0.259 53.835 54.000 0.156 0.000 0.903 198 D CB 2.368 43.215 40.800 0.078 0.000 1.205 198 D HN 0.057 nan 8.370 nan 0.000 0.459 199 F N 1.856 121.893 119.950 0.145 0.000 2.375 199 F HA 0.341 4.868 4.527 0.000 0.000 0.361 199 F C -1.015 174.910 175.800 0.209 0.000 1.117 199 F CA -0.810 57.289 58.000 0.165 0.000 1.037 199 F CB 0.792 39.895 39.000 0.171 0.000 1.192 199 F HN -0.043 nan 8.300 nan 0.000 0.452 200 V N 6.929 126.547 119.914 -0.493 0.000 2.383 200 V HA 0.110 4.230 4.120 0.000 0.000 0.275 200 V C -0.894 174.755 176.094 -0.741 0.000 1.036 200 V CA -0.619 61.399 62.300 -0.470 0.000 0.889 200 V CB 0.896 32.547 31.823 -0.287 0.000 0.985 200 V HN 0.823 nan 8.190 nan 0.000 0.459 201 W N 4.770 125.688 121.300 -0.637 0.000 2.376 201 W HA 0.621 5.281 4.660 0.001 0.000 0.312 201 W C -0.142 176.226 176.519 -0.252 0.000 1.060 201 W CA -0.145 56.925 57.345 -0.458 0.000 1.221 201 W CB 1.554 30.951 29.460 -0.104 0.000 1.281 201 W HN 0.518 nan 8.180 nan 0.000 0.456 202 T N 5.013 118.942 114.554 -1.040 0.000 2.812 202 T HA 0.594 4.944 4.350 0.000 0.000 0.282 202 T C -0.081 173.620 174.700 -1.664 0.000 0.990 202 T CA -0.472 61.023 62.100 -1.007 0.000 0.960 202 T CB 1.308 69.848 68.868 -0.546 0.000 0.948 202 T HN 0.580 nan 8.240 nan 0.000 0.438 203 G N 1.063 108.994 108.800 -1.448 0.000 2.420 203 G HA2 0.616 4.576 3.960 0.000 0.000 0.331 203 G HA3 0.616 4.576 3.960 0.000 0.000 0.331 203 G C 0.457 174.910 174.900 -0.745 0.000 1.168 203 G CA -0.555 43.859 45.100 -1.144 0.000 0.936 203 G HN 0.807 nan 8.290 nan 0.000 0.479 204 G N -0.088 108.351 108.800 -0.603 0.000 2.992 204 G HA2 0.197 4.158 3.960 0.000 0.000 0.195 204 G HA3 0.197 4.158 3.960 0.000 0.000 0.195 204 G C -0.148 174.775 174.900 0.038 0.000 2.032 204 G CA -0.033 44.872 45.100 -0.324 0.000 0.831 204 G HN 0.566 nan 8.290 nan 0.000 0.647 205 D N 1.384 121.971 120.400 0.311 0.000 2.344 205 D HA 0.282 4.922 4.640 0.000 0.000 0.253 205 D C -0.640 175.826 176.300 0.277 0.000 1.255 205 D CA 0.295 54.525 54.000 0.383 0.000 0.894 205 D CB 0.234 41.245 40.800 0.352 0.000 1.067 205 D HN -0.021 nan 8.370 nan 0.000 0.492 206 T N 5.776 120.445 114.554 0.191 0.000 2.809 206 T HA 0.290 4.640 4.350 0.000 0.000 0.296 206 T C -0.246 174.437 174.700 -0.028 0.000 1.015 206 T CA -0.755 61.359 62.100 0.023 0.000 0.954 206 T CB 0.653 69.581 68.868 0.101 0.000 0.950 206 T HN 0.417 nan 8.240 nan 0.000 0.450 207 H N 1.926 120.993 119.070 -0.005 0.000 2.865 207 H HA 0.655 5.211 4.556 0.000 0.000 0.372 207 H C -1.475 173.785 175.328 -0.114 0.000 1.173 207 H CA -1.348 54.641 56.048 -0.098 0.000 1.147 207 H CB 1.366 31.008 29.762 -0.200 0.000 1.805 207 H HN 0.331 nan 8.280 nan 0.000 0.553 208 L N 2.189 123.417 121.223 0.008 0.000 2.313 208 L HA 0.278 4.618 4.340 0.000 0.000 0.283 208 L C -0.721 176.129 176.870 -0.034 0.000 1.013 208 L CA -0.952 53.913 54.840 0.041 0.000 0.816 208 L CB 1.030 43.108 42.059 0.032 0.000 1.236 208 L HN 0.480 nan 8.230 nan 0.000 0.419 209 Y N 1.389 121.702 120.300 0.022 0.000 2.397 209 Y HA -0.018 4.532 4.550 0.000 0.000 0.335 209 Y C 1.714 177.522 175.900 -0.154 0.000 1.213 209 Y CA 0.366 58.371 58.100 -0.157 0.000 1.391 209 Y CB 1.168 39.344 38.460 -0.474 0.000 1.293 209 Y HN 0.619 nan 8.280 nan 0.000 0.557 210 S N 1.133 116.867 115.700 0.057 0.000 2.383 210 S HA -0.202 4.268 4.470 0.000 0.000 0.229 210 S C 1.417 176.019 174.600 0.003 0.000 1.030 210 S CA 1.515 59.727 58.200 0.021 0.000 1.002 210 S CB -0.360 62.855 63.200 0.024 0.000 0.829 210 S HN 0.794 nan 8.310 nan 0.000 0.467 211 N N 0.787 119.468 118.700 -0.031 0.000 2.421 211 N HA -0.045 4.695 4.740 0.000 0.000 0.201 211 N C 0.201 175.745 175.510 0.057 0.000 1.198 211 N CA 0.412 53.453 53.050 -0.015 0.000 0.838 211 N CB -0.716 37.755 38.487 -0.027 0.000 1.011 211 N HN 0.585 nan 8.380 nan 0.000 0.463 212 H N -1.066 117.970 119.070 -0.056 0.000 2.784 212 H HA 0.304 4.860 4.556 0.000 0.000 0.273 212 H C 1.140 176.313 175.328 -0.259 0.000 1.112 212 H CA -0.520 55.387 56.048 -0.234 0.000 1.162 212 H CB 0.631 30.288 29.762 -0.176 0.000 1.586 212 H HN 0.023 nan 8.280 nan 0.000 0.548 213 M N 0.588 120.170 119.600 -0.029 0.000 2.132 213 M HA -0.119 4.361 4.480 0.000 0.000 0.263 213 M C 1.161 177.435 176.300 -0.043 0.000 1.065 213 M CA 1.217 56.474 55.300 -0.072 0.000 1.122 213 M CB -0.358 32.243 32.600 0.001 0.000 1.365 213 M HN 0.308 nan 8.290 nan 0.000 0.411 214 D N 0.365 120.769 120.400 0.007 0.000 2.097 214 D HA -0.159 4.481 4.640 0.000 0.000 0.195 214 D C 2.092 178.380 176.300 -0.020 0.000 0.989 214 D CA 1.236 55.264 54.000 0.048 0.000 0.827 214 D CB -0.314 40.498 40.800 0.019 0.000 0.966 214 D HN 0.335 nan 8.370 nan 0.000 0.456 215 Q N 0.046 119.745 119.800 -0.167 0.000 2.124 215 Q HA -0.074 4.266 4.340 0.000 0.000 0.202 215 Q C 2.220 178.124 176.000 -0.161 0.000 0.977 215 Q CA 1.454 57.094 55.803 -0.272 0.000 0.850 215 Q CB -0.580 27.683 28.738 -0.791 0.000 0.901 215 Q HN 0.205 nan 8.270 nan 0.000 0.429 216 T N -0.071 114.359 114.554 -0.206 0.000 2.777 216 T HA -0.135 4.215 4.350 0.000 0.000 0.266 216 T C 1.356 176.013 174.700 -0.071 0.000 1.040 216 T CA 1.269 63.325 62.100 -0.072 0.000 1.141 216 T CB -0.253 68.520 68.868 -0.157 0.000 0.868 216 T HN 0.353 nan 8.240 nan 0.000 0.444 217 H N 0.524 119.597 119.070 0.005 0.000 2.353 217 H HA 0.019 4.576 4.556 0.000 0.000 0.300 217 H C 2.287 177.621 175.328 0.011 0.000 1.090 217 H CA 1.096 57.147 56.048 0.006 0.000 1.327 217 H CB -0.635 29.125 29.762 -0.003 0.000 1.383 217 H HN 0.199 nan 8.280 nan 0.000 0.508 218 L N 1.131 122.430 121.223 0.125 0.000 2.017 218 L HA -0.170 4.170 4.340 0.000 0.000 0.208 218 L C 2.569 179.474 176.870 0.059 0.000 1.073 218 L CA 1.770 56.657 54.840 0.078 0.000 0.745 218 L CB -0.740 41.357 42.059 0.063 0.000 0.894 218 L HN 0.145 nan 8.230 nan 0.000 0.432 219 Q N -0.741 119.113 119.800 0.089 0.000 2.096 219 Q HA -0.200 4.141 4.340 0.000 0.000 0.204 219 Q C 2.202 178.223 176.000 0.035 0.000 0.982 219 Q CA 1.983 57.834 55.803 0.081 0.000 0.850 219 Q CB -0.228 28.634 28.738 0.207 0.000 0.901 219 Q HN 0.617 nan 8.270 nan 0.000 0.422 220 L N 0.450 121.705 121.223 0.053 0.000 2.456 220 L HA -0.086 4.254 4.340 0.000 0.000 0.224 220 L C 2.203 179.090 176.870 0.029 0.000 1.148 220 L CA 0.922 55.786 54.840 0.039 0.000 0.825 220 L CB -0.192 41.895 42.059 0.048 0.000 0.937 220 L HN 0.277 nan 8.230 nan 0.000 0.450 221 S N -1.103 114.611 115.700 0.024 0.000 2.593 221 S HA 0.084 4.554 4.470 0.000 0.000 0.217 221 S C 0.871 175.459 174.600 -0.020 0.000 0.966 221 S CA -0.378 57.830 58.200 0.014 0.000 0.914 221 S CB 0.027 63.242 63.200 0.025 0.000 0.776 221 S HN 0.297 nan 8.310 nan 0.000 0.523 222 R N 1.403 121.850 120.500 -0.089 0.000 2.540 222 R HA 0.470 4.810 4.340 0.000 0.000 0.287 222 R C -0.559 175.675 176.300 -0.111 0.000 0.980 222 R CA -0.597 55.370 56.100 -0.221 0.000 0.966 222 R CB 0.781 30.675 30.300 -0.677 0.000 1.106 222 R HN 0.292 nan 8.270 nan 0.000 0.480 223 E N 3.700 123.914 120.200 0.022 0.000 2.249 223 E HA 0.223 4.574 4.350 0.000 0.000 0.280 223 E C -2.136 174.566 176.600 0.170 0.000 1.016 223 E CA -1.976 54.483 56.400 0.099 0.000 0.830 223 E CB 1.226 30.995 29.700 0.115 0.000 1.081 223 E HN 0.334 nan 8.360 nan 0.000 0.395 224 P HA 0.168 nan 4.420 nan 0.000 0.272 224 P C -0.443 176.929 177.300 0.120 0.000 1.223 224 P CA -0.225 62.949 63.100 0.123 0.000 0.784 224 P CB 0.794 32.553 31.700 0.099 0.000 0.923 225 R N 1.568 122.132 120.500 0.106 0.000 2.832 225 R HA 0.568 4.908 4.340 0.000 0.000 0.271 225 R C -2.148 174.195 176.300 0.071 0.000 0.996 225 R CA -2.114 54.026 56.100 0.067 0.000 0.977 225 R CB -0.537 29.778 30.300 0.026 0.000 1.168 225 R HN 0.328 nan 8.270 nan 0.000 0.482 226 P HA -0.040 nan 4.420 nan 0.000 0.263 226 P C -0.488 176.863 177.300 0.085 0.000 1.175 226 P CA 0.232 63.372 63.100 0.066 0.000 0.761 226 P CB 0.378 32.109 31.700 0.052 0.000 0.794 227 L N 5.083 126.362 121.223 0.093 0.000 2.461 227 L HA 0.183 4.523 4.340 0.000 0.000 0.272 227 L C -1.332 175.607 176.870 0.116 0.000 1.197 227 L CA -1.556 53.349 54.840 0.108 0.000 0.836 227 L CB -0.216 41.898 42.059 0.092 0.000 1.105 227 L HN 0.353 nan 8.230 nan 0.000 0.477 228 P HA 0.125 nan 4.420 nan 0.000 0.277 228 P C -1.362 175.988 177.300 0.083 0.000 1.276 228 P CA -0.548 62.618 63.100 0.111 0.000 0.788 228 P CB 0.770 32.523 31.700 0.089 0.000 1.114 229 K N 0.404 120.820 120.400 0.027 0.000 2.376 229 K HA 0.409 4.729 4.320 0.000 0.000 0.257 229 K C -1.077 175.461 176.600 -0.103 0.000 0.939 229 K CA -0.919 55.373 56.287 0.009 0.000 0.809 229 K CB 1.043 33.556 32.500 0.021 0.000 1.121 229 K HN 0.275 nan 8.250 nan 0.000 0.425 230 L N 5.899 127.013 121.223 -0.181 0.000 2.305 230 L HA 0.448 4.789 4.340 0.000 0.000 0.281 230 L C -1.044 175.695 176.870 -0.218 0.000 1.085 230 L CA 0.081 54.686 54.840 -0.392 0.000 0.813 230 L CB 0.681 42.269 42.059 -0.785 0.000 1.157 230 L HN 0.603 nan 8.230 nan 0.000 0.436 231 I N 6.303 126.761 120.570 -0.186 0.000 2.436 231 I HA 0.354 4.525 4.170 0.000 0.000 0.289 231 I C -0.671 175.383 176.117 -0.105 0.000 1.010 231 I CA -0.488 60.749 61.300 -0.106 0.000 1.098 231 I CB 1.793 39.739 38.000 -0.089 0.000 1.266 231 I HN 0.496 nan 8.210 nan 0.000 0.434 232 I N 6.568 127.095 120.570 -0.073 0.000 2.312 232 I HA 0.230 4.400 4.170 0.000 0.000 0.290 232 I C 0.912 176.957 176.117 -0.121 0.000 1.008 232 I CA -0.352 60.875 61.300 -0.122 0.000 1.226 232 I CB 1.211 39.192 38.000 -0.031 0.000 1.371 232 I HN 0.586 nan 8.210 nan 0.000 0.468 233 K N 5.017 125.311 120.400 -0.176 0.000 2.418 233 K HA 0.130 4.450 4.320 0.000 0.000 0.195 233 K C 0.625 177.152 176.600 -0.122 0.000 1.035 233 K CA 0.391 56.599 56.287 -0.132 0.000 1.003 233 K CB 0.317 32.733 32.500 -0.139 0.000 0.793 233 K HN 0.457 nan 8.250 nan 0.000 0.494 234 R N 1.176 121.587 120.500 -0.147 0.000 2.566 234 R HA 0.161 4.501 4.340 0.000 0.000 0.271 234 R C -1.764 174.445 176.300 -0.151 0.000 1.071 234 R CA -0.636 55.382 56.100 -0.137 0.000 0.915 234 R CB 1.400 31.606 30.300 -0.157 0.000 1.228 234 R HN -0.183 nan 8.270 nan 0.000 0.449 235 K N 5.678 126.002 120.400 -0.127 0.000 2.299 235 K HA 0.359 4.679 4.320 0.000 0.000 0.268 235 K C -2.184 174.287 176.600 -0.215 0.000 1.075 235 K CA -1.724 54.480 56.287 -0.139 0.000 0.936 235 K CB 1.017 33.480 32.500 -0.063 0.000 1.228 235 K HN 0.336 nan 8.250 nan 0.000 0.454 236 P HA 0.017 nan 4.420 nan 0.000 0.274 236 P C 0.242 177.400 177.300 -0.236 0.000 1.260 236 P CA -0.320 62.559 63.100 -0.370 0.000 0.793 236 P CB 0.710 32.029 31.700 -0.634 0.000 1.048 237 E N -0.418 119.688 120.200 -0.157 0.000 2.150 237 E HA -0.073 4.277 4.350 0.000 0.000 0.193 237 E C 0.283 176.841 176.600 -0.070 0.000 0.985 237 E CA 0.825 57.174 56.400 -0.086 0.000 0.814 237 E CB 0.147 29.820 29.700 -0.046 0.000 0.752 237 E HN 0.537 nan 8.360 nan 0.000 0.466 238 S N -1.645 114.003 115.700 -0.087 0.000 2.705 238 S HA 0.172 4.642 4.470 0.000 0.000 0.280 238 S C 0.424 174.974 174.600 -0.083 0.000 1.174 238 S CA -0.761 57.400 58.200 -0.065 0.000 0.823 238 S CB 0.690 63.900 63.200 0.016 0.000 1.162 238 S HN 0.058 nan 8.310 nan 0.000 0.487 239 I N 0.101 120.564 120.570 -0.179 0.000 2.756 239 I HA 0.224 4.395 4.170 0.000 0.000 0.262 239 I C 0.486 176.563 176.117 -0.067 0.000 1.225 239 I CA 0.914 62.152 61.300 -0.104 0.000 1.472 239 I CB -0.604 37.152 38.000 -0.408 0.000 1.094 239 I HN 0.618 nan 8.210 nan 0.000 0.454 240 F N -0.288 119.774 119.950 0.187 0.000 2.693 240 F HA 0.208 4.735 4.527 -0.000 0.000 0.303 240 F C 1.392 177.265 175.800 0.121 0.000 1.097 240 F CA -0.072 58.023 58.000 0.157 0.000 1.330 240 F CB -0.354 38.706 39.000 0.099 0.000 1.067 240 F HN 0.069 nan 8.300 nan 0.000 0.565 241 D N -1.429 119.082 120.400 0.184 0.000 2.440 241 D HA 0.033 4.673 4.640 0.000 0.000 0.216 241 D C 0.018 176.299 176.300 -0.032 0.000 1.150 241 D CA 0.096 54.127 54.000 0.051 0.000 0.832 241 D CB 0.123 40.893 40.800 -0.049 0.000 0.992 241 D HN 0.128 nan 8.370 nan 0.000 0.502 242 Y N 1.038 121.398 120.300 0.101 0.000 2.357 242 Y HA 0.208 4.758 4.550 0.000 0.000 0.340 242 Y C 1.307 177.286 175.900 0.131 0.000 1.260 242 Y CA 0.129 58.283 58.100 0.091 0.000 1.425 242 Y CB 0.733 39.317 38.460 0.206 0.000 1.326 242 Y HN -0.384 nan 8.280 nan 0.000 0.580 243 R N 1.117 121.763 120.500 0.242 0.000 2.837 243 R HA 0.169 4.509 4.340 0.000 0.000 0.271 243 R C 0.476 176.941 176.300 0.275 0.000 0.993 243 R CA -1.058 55.188 56.100 0.244 0.000 0.931 243 R CB 0.582 30.972 30.300 0.151 0.000 1.206 243 R HN 0.737 nan 8.270 nan 0.000 0.474 244 F N 2.954 122.998 119.950 0.156 0.000 2.115 244 F HA -0.240 4.287 4.527 0.000 0.000 0.300 244 F C 1.986 177.845 175.800 0.097 0.000 1.092 244 F CA 2.230 60.278 58.000 0.081 0.000 1.245 244 F CB 0.263 39.213 39.000 -0.083 0.000 0.995 244 F HN 0.600 nan 8.300 nan 0.000 0.481 245 E N -0.558 119.602 120.200 -0.067 0.000 2.409 245 E HA -0.185 4.165 4.350 0.000 0.000 0.198 245 E C 1.137 177.588 176.600 -0.249 0.000 1.024 245 E CA 1.148 57.439 56.400 -0.182 0.000 0.861 245 E CB -0.803 28.892 29.700 -0.008 0.000 0.788 245 E HN 0.464 nan 8.360 nan 0.000 0.521 246 D N 0.377 120.576 120.400 -0.336 0.000 2.312 246 D HA -0.003 4.637 4.640 0.000 0.000 0.211 246 D C -0.163 175.715 176.300 -0.703 0.000 0.964 246 D CA 0.557 54.237 54.000 -0.532 0.000 0.877 246 D CB -0.136 40.251 40.800 -0.689 0.000 0.924 246 D HN 0.175 nan 8.370 nan 0.000 0.515 247 F N 1.101 120.900 119.950 -0.253 0.000 2.436 247 F HA 0.368 4.895 4.527 0.000 0.000 0.340 247 F C 0.800 176.393 175.800 -0.345 0.000 1.113 247 F CA -0.666 57.148 58.000 -0.310 0.000 1.022 247 F CB 1.395 40.171 39.000 -0.373 0.000 1.128 247 F HN -0.404 nan 8.300 nan 0.000 0.466 248 E N 3.490 123.606 120.200 -0.139 0.000 2.272 248 E HA 0.439 4.789 4.350 0.000 0.000 0.269 248 E C -1.016 175.464 176.600 -0.200 0.000 0.877 248 E CA -0.585 55.717 56.400 -0.163 0.000 0.755 248 E CB 3.139 32.762 29.700 -0.128 0.000 1.192 248 E HN 0.337 nan 8.360 nan 0.000 0.422 249 I N 1.972 122.422 120.570 -0.200 0.000 2.377 249 I HA 0.238 4.408 4.170 0.000 0.000 0.293 249 I C 0.374 176.434 176.117 -0.094 0.000 0.987 249 I CA -0.406 60.763 61.300 -0.218 0.000 1.185 249 I CB 1.445 39.270 38.000 -0.291 0.000 1.341 249 I HN 0.541 nan 8.210 nan 0.000 0.455 250 E N 4.449 124.608 120.200 -0.068 0.000 2.222 250 E HA 0.546 4.896 4.350 0.000 0.000 0.267 250 E C 0.439 177.056 176.600 0.027 0.000 0.884 250 E CA -0.456 55.936 56.400 -0.014 0.000 0.764 250 E CB 1.692 31.375 29.700 -0.027 0.000 1.169 250 E HN 0.806 nan 8.360 nan 0.000 0.413 251 G N 3.023 111.850 108.800 0.046 0.000 2.147 251 G HA2 -0.314 3.646 3.960 0.000 0.000 0.244 251 G HA3 -0.314 3.646 3.960 0.000 0.000 0.244 251 G C -0.654 174.315 174.900 0.116 0.000 1.005 251 G CA 0.368 45.502 45.100 0.058 0.000 0.713 251 G HN 0.539 nan 8.290 nan 0.000 0.515 252 Y N 1.415 121.697 120.300 -0.030 0.000 2.393 252 Y HA 0.517 5.068 4.550 0.000 0.000 0.338 252 Y C 0.051 175.931 175.900 -0.033 0.000 1.029 252 Y CA -1.107 56.973 58.100 -0.032 0.000 1.239 252 Y CB 1.316 39.748 38.460 -0.047 0.000 1.170 252 Y HN 0.138 nan 8.280 nan 0.000 0.515 253 D N 8.715 128.948 120.400 -0.278 0.000 2.656 253 D HA 0.287 4.927 4.640 0.000 0.000 0.303 253 D C -3.059 173.013 176.300 -0.380 0.000 1.199 253 D CA -1.791 52.030 54.000 -0.299 0.000 0.797 253 D CB 0.731 41.449 40.800 -0.136 0.000 1.170 253 D HN 0.270 nan 8.370 nan 0.000 0.509 254 P HA 0.207 nan 4.420 nan 0.000 0.278 254 P C 0.028 177.193 177.300 -0.225 0.000 1.258 254 P CA -0.356 62.496 63.100 -0.413 0.000 0.811 254 P CB 1.212 32.539 31.700 -0.620 0.000 1.063 255 H N -0.080 118.905 119.070 -0.142 0.000 2.597 255 H HA 0.186 4.743 4.556 0.000 0.000 0.370 255 H C -1.781 173.500 175.328 -0.078 0.000 1.281 255 H CA -1.028 54.972 56.048 -0.079 0.000 1.422 255 H CB -0.395 29.348 29.762 -0.033 0.000 1.524 255 H HN 0.279 nan 8.280 nan 0.000 0.607 256 P HA -0.030 nan 4.420 nan 0.000 0.267 256 P C 0.251 177.582 177.300 0.052 0.000 1.200 256 P CA -0.009 63.118 63.100 0.045 0.000 0.772 256 P CB 0.260 31.993 31.700 0.054 0.000 0.855 257 G N 2.370 111.192 108.800 0.037 0.000 2.562 257 G HA2 0.244 4.204 3.960 0.000 0.000 0.233 257 G HA3 0.244 4.204 3.960 0.000 0.000 0.233 257 G C -0.444 174.510 174.900 0.089 0.000 1.266 257 G CA -0.316 44.814 45.100 0.050 0.000 0.852 257 G HN 0.439 nan 8.290 nan 0.000 0.581 258 I N 1.902 122.546 120.570 0.123 0.000 2.410 258 I HA 0.228 4.398 4.170 0.000 0.000 0.286 258 I C -0.089 176.158 176.117 0.216 0.000 1.009 258 I CA -0.966 60.444 61.300 0.183 0.000 1.111 258 I CB 1.842 40.020 38.000 0.298 0.000 1.262 258 I HN 0.197 nan 8.210 nan 0.000 0.443 259 K N 4.896 125.380 120.400 0.140 0.000 2.270 259 K HA 0.731 5.051 4.320 0.000 0.000 0.276 259 K C -0.350 176.302 176.600 0.086 0.000 1.023 259 K CA -0.261 56.096 56.287 0.116 0.000 0.955 259 K CB 1.930 34.473 32.500 0.072 0.000 0.975 259 K HN 0.721 nan 8.250 nan 0.000 0.471 260 A N 3.706 126.576 122.820 0.084 0.000 2.475 260 A HA 0.626 4.946 4.320 0.000 0.000 0.301 260 A C -2.324 175.294 177.584 0.057 0.000 1.059 260 A CA -1.248 50.786 52.037 -0.005 0.000 0.710 260 A CB 0.736 19.608 19.000 -0.212 0.000 1.288 260 A HN 0.539 nan 8.150 nan 0.000 0.408 261 P HA 0.000 nan 4.420 nan 0.000 0.216 261 P CA 0.000 63.149 63.100 0.082 0.000 0.800 261 P CB 0.000 31.734 31.700 0.057 0.000 0.726