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 1ai9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLKPNVAIIV AALKPALGIG YKGKMPWRLR KEIRYFKDVT TRTTKPNTRN DATA SEQUENCE AVIMGRKTWE SIPQKFRPLP DRLNIILSRS YENEIIDDNI IHASSIESSL DATA SEQUENCE NLVSDVERVF IIGGAEIYNE LINNSLVSHL LITEIEHPSP ESIEMDTFLK DATA SEQUENCE FPLESWTKQP KSELQKFVGD TVLEDDIKEG DFTYNYTLWT RK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 L N 6.336 127.558 121.223 -0.000 0.000 2.264 2 L HA 0.564 4.922 4.340 0.030 0.000 0.289 2 L C -0.142 176.730 176.870 0.003 0.000 1.044 2 L CA 0.440 55.281 54.840 0.002 0.000 0.807 2 L CB 0.824 42.883 42.059 0.001 0.000 1.192 2 L HN 0.777 nan 8.230 nan 0.000 0.425 3 K N 3.727 124.131 120.400 0.006 0.000 3.540 3 K HA -0.161 4.177 4.320 0.030 0.000 0.274 3 K C -2.225 174.382 176.600 0.011 0.000 0.890 3 K CA 0.493 56.786 56.287 0.010 0.000 0.701 3 K CB -1.912 30.593 32.500 0.008 0.000 1.523 3 K HN 0.596 nan 8.250 nan 0.000 0.450 4 P HA 0.112 nan 4.420 nan 0.000 0.274 4 P C -0.097 177.217 177.300 0.023 0.000 1.246 4 P CA -0.343 62.761 63.100 0.006 0.000 0.795 4 P CB 0.639 32.335 31.700 -0.008 0.000 1.006 5 N N -0.306 118.414 118.700 0.033 0.000 2.530 5 N HA 0.281 5.039 4.740 0.030 0.000 0.277 5 N C -0.513 175.033 175.510 0.061 0.000 1.168 5 N CA -0.283 52.819 53.050 0.085 0.000 0.979 5 N CB 0.959 39.536 38.487 0.149 0.000 1.141 5 N HN 0.206 nan 8.380 nan 0.000 0.459 6 V N -0.027 119.942 119.914 0.091 0.000 2.864 6 V HA 0.853 4.991 4.120 0.030 0.000 0.314 6 V C -1.000 175.157 176.094 0.105 0.000 1.073 6 V CA -0.679 61.649 62.300 0.046 0.000 0.956 6 V CB 1.647 33.499 31.823 0.048 0.000 1.023 6 V HN 0.765 nan 8.190 nan 0.000 0.435 7 A N 6.130 128.976 122.820 0.043 0.000 2.365 7 A HA 0.837 5.175 4.320 0.030 0.000 0.318 7 A C -0.781 176.933 177.584 0.216 0.000 1.091 7 A CA -0.741 51.383 52.037 0.144 0.000 0.763 7 A CB 1.169 20.244 19.000 0.125 0.000 1.248 7 A HN 0.842 nan 8.150 nan 0.000 0.442 8 I N 2.085 122.766 120.570 0.185 0.000 2.385 8 I HA 0.400 4.588 4.170 0.030 0.000 0.294 8 I C -0.473 175.807 176.117 0.271 0.000 0.988 8 I CA -0.309 61.133 61.300 0.235 0.000 1.265 8 I CB 1.427 39.491 38.000 0.106 0.000 1.388 8 I HN 0.638 nan 8.210 nan 0.000 0.480 9 I N 7.564 128.364 120.570 0.382 0.000 2.418 9 I HA 0.628 4.815 4.170 0.030 0.000 0.287 9 I C -1.492 174.837 176.117 0.352 0.000 1.008 9 I CA -0.415 61.086 61.300 0.335 0.000 1.104 9 I CB 1.578 39.754 38.000 0.293 0.000 1.264 9 I HN 0.364 nan 8.210 nan 0.000 0.438 10 V N 6.523 126.550 119.914 0.188 0.000 3.120 10 V HA 0.861 4.999 4.120 0.030 0.000 0.303 10 V C -1.223 174.909 176.094 0.063 0.000 1.238 10 V CA -0.271 62.062 62.300 0.055 0.000 1.008 10 V CB 2.249 33.819 31.823 -0.421 0.000 1.064 10 V HN 0.839 nan 8.190 nan 0.000 0.434 11 A N 4.010 126.866 122.820 0.060 0.000 2.287 11 A HA 1.010 5.348 4.320 0.030 0.000 0.317 11 A C -0.271 177.318 177.584 0.008 0.000 1.220 11 A CA 0.100 52.145 52.037 0.013 0.000 0.835 11 A CB 1.235 20.253 19.000 0.030 0.000 1.180 11 A HN 2.061 nan 8.150 nan 0.000 0.500 12 A N 2.005 124.764 122.820 -0.103 0.000 2.449 12 A HA 0.679 5.017 4.320 0.030 0.000 0.302 12 A C -1.151 176.341 177.584 -0.154 0.000 1.048 12 A CA -0.516 51.480 52.037 -0.069 0.000 0.708 12 A CB 1.165 20.088 19.000 -0.129 0.000 1.274 12 A HN 1.477 nan 8.150 nan 0.000 0.410 13 L N 2.367 123.546 121.223 -0.073 0.000 2.290 13 L HA 0.464 4.822 4.340 0.030 0.000 0.284 13 L C 0.374 177.269 176.870 0.043 0.000 1.078 13 L CA -0.057 54.746 54.840 -0.061 0.000 0.815 13 L CB 0.564 42.670 42.059 0.078 0.000 1.162 13 L HN 0.691 nan 8.230 nan 0.000 0.435 14 K N 5.615 126.035 120.400 0.034 0.000 2.098 14 K HA 0.470 4.807 4.320 0.030 0.000 0.257 14 K C -2.124 174.522 176.600 0.078 0.000 0.999 14 K CA -1.510 54.810 56.287 0.056 0.000 0.924 14 K CB 0.565 33.093 32.500 0.046 0.000 1.028 14 K HN 0.411 nan 8.250 nan 0.000 0.466 15 P HA -0.021 nan 4.420 nan 0.000 0.230 15 P C 0.943 178.271 177.300 0.047 0.000 1.168 15 P CA 0.582 63.713 63.100 0.052 0.000 0.793 15 P CB 0.174 31.899 31.700 0.041 0.000 0.851 16 A N 0.710 123.571 122.820 0.068 0.000 2.121 16 A HA 0.003 4.341 4.320 0.030 0.000 0.218 16 A C 1.272 178.941 177.584 0.143 0.000 1.154 16 A CA 0.574 52.649 52.037 0.063 0.000 0.679 16 A CB -1.184 17.885 19.000 0.115 0.000 0.795 16 A HN 0.207 nan 8.150 nan 0.000 0.458 17 L N -2.165 119.134 121.223 0.127 0.000 3.512 17 L HA -0.175 4.183 4.340 0.030 0.000 0.446 17 L C 0.794 177.753 176.870 0.148 0.000 1.290 17 L CA -0.274 54.603 54.840 0.061 0.000 0.871 17 L CB -2.333 39.679 42.059 -0.079 0.000 1.767 17 L HN 0.474 nan 8.230 nan 0.000 0.855 18 G N -0.227 108.711 108.800 0.230 0.000 2.442 18 G HA2 0.443 4.421 3.960 0.030 0.000 0.249 18 G HA3 0.443 4.421 3.960 0.030 0.000 0.249 18 G C 0.497 175.410 174.900 0.022 0.000 1.263 18 G CA -0.264 44.828 45.100 -0.013 0.000 0.846 18 G HN 0.263 nan 8.290 nan 0.000 0.555 19 I N 0.591 121.066 120.570 -0.157 0.000 4.403 19 I HA 0.394 4.582 4.170 0.030 0.000 0.331 19 I C 1.197 177.174 176.117 -0.233 0.000 1.327 19 I CA 0.811 62.068 61.300 -0.072 0.000 1.175 19 I CB 0.642 38.603 38.000 -0.064 0.000 1.165 19 I HN 0.780 nan 8.210 nan 0.000 0.413 20 G N -0.783 107.831 108.800 -0.310 0.000 2.441 20 G HA2 0.415 4.393 3.960 0.030 0.000 0.294 20 G HA3 0.415 4.393 3.960 0.030 0.000 0.294 20 G C -2.215 172.583 174.900 -0.170 0.000 1.393 20 G CA -0.472 44.450 45.100 -0.297 0.000 0.796 20 G HN -0.223 nan 8.290 nan 0.000 0.494 21 Y N 0.449 120.581 120.300 -0.281 0.000 2.390 21 Y HA 0.448 5.015 4.550 0.029 0.000 0.324 21 Y C 0.532 176.336 175.900 -0.160 0.000 1.151 21 Y CA 0.369 58.347 58.100 -0.203 0.000 1.053 21 Y CB 1.999 40.345 38.460 -0.190 0.000 1.277 21 Y HN 1.325 nan 8.280 nan 0.000 0.432 22 K N 3.411 123.528 120.400 -0.472 0.000 9.219 22 K HA -0.158 4.180 4.320 0.030 0.000 0.503 22 K C 0.431 176.914 176.600 -0.194 0.000 0.368 22 K CA 2.338 58.427 56.287 -0.331 0.000 1.959 22 K CB -1.996 30.367 32.500 -0.229 0.000 0.691 22 K HN 1.745 nan 8.250 nan 0.000 1.032 23 G N 0.731 109.441 108.800 -0.150 0.000 4.706 23 G HA2 0.266 4.243 3.960 0.030 0.000 0.223 23 G HA3 0.266 4.243 3.960 0.030 0.000 0.223 23 G C -1.137 173.690 174.900 -0.121 0.000 0.812 23 G CA 0.169 45.196 45.100 -0.122 0.000 1.222 23 G HN 0.613 nan 8.290 nan 0.000 0.732 24 K N -0.521 119.797 120.400 -0.137 0.000 2.443 24 K HA 0.859 5.197 4.320 0.030 0.000 0.251 24 K C -0.343 176.087 176.600 -0.284 0.000 0.972 24 K CA -1.151 55.033 56.287 -0.172 0.000 0.833 24 K CB 1.174 33.596 32.500 -0.131 0.000 1.317 24 K HN 0.001 nan 8.250 nan 0.000 0.441 25 M N 2.369 121.724 119.600 -0.408 0.000 2.185 25 M HA 0.251 4.749 4.480 0.030 0.000 0.357 25 M C -1.642 174.122 176.300 -0.892 0.000 1.260 25 M CA -1.782 53.029 55.300 -0.815 0.000 1.124 25 M CB 0.894 32.965 32.600 -0.882 0.000 1.600 25 M HN 0.485 nan 8.290 nan 0.000 0.467 26 P HA -0.003 nan 4.420 nan 0.000 0.269 26 P C -1.597 175.487 177.300 -0.359 0.000 1.376 26 P CA 0.595 63.323 63.100 -0.619 0.000 0.775 26 P CB -0.610 30.831 31.700 -0.430 0.000 1.345 27 W N -2.380 118.805 121.300 -0.192 0.000 3.005 27 W HA 0.551 5.230 4.660 0.031 0.000 0.343 27 W C -1.235 175.171 176.519 -0.189 0.000 1.243 27 W CA -1.173 56.017 57.345 -0.259 0.000 1.186 27 W CB 0.756 29.734 29.460 -0.803 0.000 1.453 27 W HN -0.431 nan 8.180 nan 0.000 0.575 28 R N 2.446 123.050 120.500 0.175 0.000 2.576 28 R HA 0.407 4.765 4.340 0.030 0.000 0.283 28 R C -1.731 174.637 176.300 0.112 0.000 1.493 28 R CA -0.506 55.659 56.100 0.109 0.000 1.170 28 R CB 0.449 30.790 30.300 0.069 0.000 1.189 28 R HN 0.784 nan 8.270 nan 0.000 0.542 29 L N 5.452 126.720 121.223 0.074 0.000 2.270 29 L HA 0.391 4.749 4.340 0.030 0.000 0.286 29 L C 1.568 178.482 176.870 0.073 0.000 1.059 29 L CA -0.827 54.014 54.840 0.002 0.000 0.839 29 L CB 1.112 42.941 42.059 -0.383 0.000 1.221 29 L HN 0.343 nan 8.230 nan 0.000 0.431 30 R N 1.966 122.540 120.500 0.123 0.000 2.081 30 R HA -0.114 4.244 4.340 0.030 0.000 0.235 30 R C 1.724 178.119 176.300 0.157 0.000 1.131 30 R CA 1.372 57.541 56.100 0.116 0.000 0.960 30 R CB -0.132 30.227 30.300 0.099 0.000 0.856 30 R HN 0.556 nan 8.270 nan 0.000 0.436 31 K N 0.411 120.950 120.400 0.232 0.000 2.097 31 K HA -0.125 4.212 4.320 0.030 0.000 0.205 31 K C 1.984 178.794 176.600 0.351 0.000 1.050 31 K CA 0.755 57.215 56.287 0.288 0.000 0.938 31 K CB -0.018 32.657 32.500 0.293 0.000 0.718 31 K HN 0.095 nan 8.250 nan 0.000 0.442 32 E N 1.633 122.018 120.200 0.308 0.000 2.051 32 E HA -0.163 4.205 4.350 0.030 0.000 0.192 32 E C 1.923 178.683 176.600 0.267 0.000 0.991 32 E CA 1.112 57.673 56.400 0.267 0.000 0.799 32 E CB -0.075 29.576 29.700 -0.083 0.000 0.748 32 E HN 0.277 nan 8.360 nan 0.000 0.449 33 I N 0.433 121.105 120.570 0.169 0.000 2.151 33 I HA -0.311 3.876 4.170 0.030 0.000 0.243 33 I C 2.779 179.016 176.117 0.199 0.000 1.080 33 I CA 1.324 62.711 61.300 0.144 0.000 1.339 33 I CB -0.331 37.706 38.000 0.061 0.000 1.039 33 I HN 0.012 nan 8.210 nan 0.000 0.409 34 R N -0.343 120.264 120.500 0.178 0.000 2.081 34 R HA -0.218 4.140 4.340 0.030 0.000 0.235 34 R C 2.418 178.812 176.300 0.158 0.000 1.131 34 R CA 1.808 57.998 56.100 0.149 0.000 0.960 34 R CB -0.548 29.833 30.300 0.134 0.000 0.856 34 R HN 0.380 nan 8.270 nan 0.000 0.436 35 Y N 0.528 120.861 120.300 0.054 0.000 2.163 35 Y HA -0.265 4.303 4.550 0.030 0.000 0.288 35 Y C 1.995 177.854 175.900 -0.068 0.000 1.136 35 Y CA 1.461 59.514 58.100 -0.078 0.000 1.147 35 Y CB -0.580 37.712 38.460 -0.281 0.000 0.987 35 Y HN 0.016 nan 8.280 nan 0.000 0.509 36 F N 1.497 121.442 119.950 -0.008 0.000 2.087 36 F HA -0.278 4.266 4.527 0.029 0.000 0.299 36 F C 2.443 178.116 175.800 -0.212 0.000 1.100 36 F CA 2.425 60.349 58.000 -0.127 0.000 1.226 36 F CB -0.477 38.530 39.000 0.011 0.000 0.983 36 F HN -0.024 nan 8.300 nan 0.000 0.479 37 K N 0.609 121.011 120.400 0.004 0.000 2.001 37 K HA -0.174 4.164 4.320 0.030 0.000 0.208 37 K C 1.784 178.259 176.600 -0.209 0.000 1.048 37 K CA 2.014 58.257 56.287 -0.072 0.000 0.932 37 K CB -0.758 31.775 32.500 0.055 0.000 0.715 37 K HN 0.295 nan 8.250 nan 0.000 0.437 38 D N 0.429 120.714 120.400 -0.192 0.000 2.097 38 D HA -0.135 4.523 4.640 0.030 0.000 0.195 38 D C 2.057 178.169 176.300 -0.314 0.000 0.989 38 D CA 1.078 54.958 54.000 -0.200 0.000 0.827 38 D CB -0.303 40.416 40.800 -0.135 0.000 0.966 38 D HN 0.005 nan 8.370 nan 0.000 0.456 39 V N 1.217 120.822 119.914 -0.516 0.000 2.343 39 V HA -0.213 3.925 4.120 0.030 0.000 0.247 39 V C 2.644 178.357 176.094 -0.635 0.000 1.051 39 V CA 2.196 64.155 62.300 -0.569 0.000 1.036 39 V CB -1.104 30.230 31.823 -0.815 0.000 0.654 39 V HN 0.378 nan 8.190 nan 0.000 0.451 40 T N -1.954 112.088 114.554 -0.853 0.000 3.055 40 T HA -0.113 4.255 4.350 0.030 0.000 0.265 40 T C 1.690 176.185 174.700 -0.341 0.000 1.111 40 T CA 1.507 63.063 62.100 -0.907 0.000 1.118 40 T CB -0.323 67.873 68.868 -1.121 0.000 0.909 40 T HN 0.647 nan 8.240 nan 0.000 0.501 41 T N -0.673 113.727 114.554 -0.257 0.000 3.021 41 T HA 0.249 4.617 4.350 0.030 0.000 0.245 41 T C 1.131 175.790 174.700 -0.068 0.000 1.028 41 T CA -0.497 61.534 62.100 -0.115 0.000 1.139 41 T CB -0.170 68.638 68.868 -0.099 0.000 0.884 41 T HN 0.186 nan 8.240 nan 0.000 0.457 42 R N 3.160 123.609 120.500 -0.086 0.000 2.570 42 R HA 0.377 4.735 4.340 0.030 0.000 0.277 42 R C 0.198 176.475 176.300 -0.038 0.000 1.039 42 R CA 0.438 56.502 56.100 -0.059 0.000 1.065 42 R CB 0.279 30.536 30.300 -0.072 0.000 0.964 42 R HN 0.671 nan 8.270 nan 0.000 0.428 43 T N -1.949 112.583 114.554 -0.036 0.000 2.901 43 T HA 0.345 4.712 4.350 0.030 0.000 0.293 43 T C 0.678 175.351 174.700 -0.045 0.000 1.084 43 T CA -0.830 61.246 62.100 -0.040 0.000 1.008 43 T CB 2.092 70.945 68.868 -0.026 0.000 1.170 43 T HN 0.378 nan 8.240 nan 0.000 0.509 44 T N -0.120 114.402 114.554 -0.053 0.000 3.046 44 T HA 0.240 4.608 4.350 0.030 0.000 0.242 44 T C 0.711 175.389 174.700 -0.037 0.000 1.018 44 T CA 0.319 62.390 62.100 -0.048 0.000 1.131 44 T CB -0.061 68.770 68.868 -0.061 0.000 0.904 44 T HN 0.494 nan 8.240 nan 0.000 0.459 45 K N 1.907 122.284 120.400 -0.037 0.000 2.180 45 K HA 0.141 4.478 4.320 0.030 0.000 0.251 45 K C -1.447 175.139 176.600 -0.022 0.000 1.014 45 K CA -1.547 54.723 56.287 -0.029 0.000 0.913 45 K CB 0.331 32.814 32.500 -0.029 0.000 1.008 45 K HN 0.041 nan 8.250 nan 0.000 0.490 46 P HA -0.194 nan 4.420 nan 0.000 0.208 46 P C -0.350 176.943 177.300 -0.012 0.000 1.200 46 P CA 1.656 64.748 63.100 -0.013 0.000 0.924 46 P CB -0.129 31.564 31.700 -0.011 0.000 0.774 47 N N -0.900 117.794 118.700 -0.010 0.000 2.914 47 N HA 0.231 4.989 4.740 0.030 0.000 0.304 47 N C -0.437 175.069 175.510 -0.008 0.000 1.727 47 N CA -0.505 52.541 53.050 -0.008 0.000 0.986 47 N CB 0.540 39.023 38.487 -0.006 0.000 1.297 47 N HN -0.017 nan 8.380 nan 0.000 0.490 48 T N 0.116 114.664 114.554 -0.009 0.000 2.926 48 T HA 0.544 4.912 4.350 0.030 0.000 0.289 48 T C -0.906 173.792 174.700 -0.004 0.000 1.054 48 T CA -0.497 61.598 62.100 -0.009 0.000 1.015 48 T CB 1.755 70.613 68.868 -0.016 0.000 1.167 48 T HN 0.357 nan 8.240 nan 0.000 0.526 49 R N 1.613 122.114 120.500 0.002 0.000 2.836 49 R HA 0.528 4.886 4.340 0.030 0.000 0.269 49 R C -0.802 175.512 176.300 0.025 0.000 1.010 49 R CA -1.062 55.047 56.100 0.013 0.000 0.930 49 R CB 1.324 31.635 30.300 0.019 0.000 1.218 49 R HN 0.553 nan 8.270 nan 0.000 0.473 50 N N -0.030 118.701 118.700 0.052 0.000 2.482 50 N HA 0.524 5.282 4.740 0.030 0.000 0.279 50 N C -1.027 174.545 175.510 0.104 0.000 1.182 50 N CA -0.388 52.720 53.050 0.098 0.000 0.969 50 N CB 1.746 40.369 38.487 0.228 0.000 1.201 50 N HN 0.613 nan 8.380 nan 0.000 0.523 51 A N 0.130 123.020 122.820 0.117 0.000 2.337 51 A HA 0.615 4.953 4.320 0.030 0.000 0.329 51 A C -0.328 177.368 177.584 0.186 0.000 1.146 51 A CA -0.691 51.413 52.037 0.112 0.000 0.800 51 A CB 0.677 19.715 19.000 0.062 0.000 1.220 51 A HN 0.429 nan 8.150 nan 0.000 0.472 52 V N 0.724 120.740 119.914 0.169 0.000 2.555 52 V HA 0.833 4.970 4.120 0.030 0.000 0.302 52 V C -0.457 175.736 176.094 0.164 0.000 1.038 52 V CA -0.708 61.715 62.300 0.205 0.000 0.887 52 V CB 0.960 32.900 31.823 0.195 0.000 0.991 52 V HN 1.172 nan 8.190 nan 0.000 0.434 53 I N 4.731 125.401 120.570 0.167 0.000 2.433 53 I HA 0.872 5.060 4.170 0.030 0.000 0.292 53 I C -0.452 175.731 176.117 0.110 0.000 1.001 53 I CA -0.763 60.607 61.300 0.116 0.000 1.119 53 I CB 1.826 39.880 38.000 0.090 0.000 1.289 53 I HN 1.071 nan 8.210 nan 0.000 0.438 54 M N 4.860 124.512 119.600 0.087 0.000 2.593 54 M HA 0.842 5.340 4.480 0.030 0.000 0.290 54 M C -0.281 176.041 176.300 0.036 0.000 1.244 54 M CA -0.697 54.643 55.300 0.067 0.000 0.857 54 M CB 1.680 34.365 32.600 0.141 0.000 1.738 54 M HN 0.733 nan 8.290 nan 0.000 0.461 55 G N 0.873 109.674 108.800 0.002 0.000 2.539 55 G HA2 0.275 4.253 3.960 0.030 0.000 0.258 55 G HA3 0.275 4.253 3.960 0.030 0.000 0.258 55 G C 0.300 175.222 174.900 0.037 0.000 1.202 55 G CA -0.565 44.525 45.100 -0.017 0.000 0.851 55 G HN 1.029 nan 8.290 nan 0.000 0.556 56 R N 0.599 121.089 120.500 -0.016 0.000 2.083 56 R HA -0.128 4.230 4.340 0.030 0.000 0.237 56 R C 2.300 178.665 176.300 0.108 0.000 1.137 56 R CA 1.855 57.973 56.100 0.030 0.000 0.951 56 R CB -0.240 29.973 30.300 -0.145 0.000 0.851 56 R HN 0.613 nan 8.270 nan 0.000 0.434 57 K N -0.705 119.716 120.400 0.035 0.000 2.063 57 K HA -0.102 4.236 4.320 0.030 0.000 0.208 57 K C 2.099 178.728 176.600 0.047 0.000 1.048 57 K CA 2.113 58.417 56.287 0.029 0.000 0.928 57 K CB -0.193 32.298 32.500 -0.016 0.000 0.713 57 K HN 0.223 nan 8.250 nan 0.000 0.442 58 T N 0.827 115.411 114.554 0.051 0.000 2.684 58 T HA -0.210 4.158 4.350 0.030 0.000 0.267 58 T C 1.226 176.000 174.700 0.123 0.000 1.036 58 T CA 1.251 63.381 62.100 0.050 0.000 1.148 58 T CB -0.335 68.547 68.868 0.023 0.000 0.863 58 T HN 0.460 nan 8.240 nan 0.000 0.436 59 W N 2.300 123.604 121.300 0.005 0.000 2.317 59 W HA -0.176 4.501 4.660 0.029 0.000 0.318 59 W C 1.744 178.278 176.519 0.024 0.000 1.227 59 W CA 1.553 58.919 57.345 0.035 0.000 1.269 59 W CB -0.289 29.214 29.460 0.071 0.000 1.155 59 W HN 0.413 nan 8.180 nan 0.000 0.484 60 E N 0.138 120.393 120.200 0.093 0.000 2.265 60 E HA -0.189 4.179 4.350 0.030 0.000 0.196 60 E C 2.204 178.743 176.600 -0.101 0.000 0.996 60 E CA 1.607 57.989 56.400 -0.029 0.000 0.832 60 E CB -0.271 29.473 29.700 0.073 0.000 0.756 60 E HN 0.242 nan 8.360 nan 0.000 0.491 61 S N 0.332 115.986 115.700 -0.076 0.000 2.527 61 S HA 0.025 4.513 4.470 0.030 0.000 0.222 61 S C 0.878 175.412 174.600 -0.110 0.000 0.985 61 S CA -0.107 58.044 58.200 -0.082 0.000 0.921 61 S CB -0.187 62.978 63.200 -0.059 0.000 0.772 61 S HN 0.049 nan 8.310 nan 0.000 0.529 62 I N 2.901 123.368 120.570 -0.170 0.000 2.371 62 I HA 0.337 4.525 4.170 0.030 0.000 0.290 62 I C -2.534 173.434 176.117 -0.249 0.000 1.028 62 I CA -2.744 58.453 61.300 -0.171 0.000 1.345 62 I CB 0.931 38.793 38.000 -0.231 0.000 1.407 62 I HN -0.051 nan 8.210 nan 0.000 0.501 63 P HA -0.061 nan 4.420 nan 0.000 0.262 63 P C 0.437 177.456 177.300 -0.468 0.000 1.182 63 P CA -0.095 62.778 63.100 -0.379 0.000 0.761 63 P CB 0.449 31.811 31.700 -0.564 0.000 0.795 64 Q N 3.467 123.038 119.800 -0.382 0.000 2.217 64 Q HA -0.283 4.075 4.340 0.030 0.000 0.209 64 Q C 0.703 176.513 176.000 -0.316 0.000 0.988 64 Q CA 1.839 57.452 55.803 -0.317 0.000 0.878 64 Q CB -0.583 28.030 28.738 -0.207 0.000 0.909 64 Q HN 0.305 nan 8.270 nan 0.000 0.424 65 K N 0.095 120.228 120.400 -0.446 0.000 2.365 65 K HA -0.001 4.337 4.320 0.030 0.000 0.199 65 K C 0.493 176.977 176.600 -0.193 0.000 1.045 65 K CA 0.832 56.906 56.287 -0.354 0.000 0.962 65 K CB 0.154 32.382 32.500 -0.454 0.000 0.759 65 K HN 0.311 nan 8.250 nan 0.000 0.469 66 F N 1.335 121.225 119.950 -0.100 0.000 2.647 66 F HA 0.265 4.810 4.527 0.030 0.000 0.300 66 F C 0.148 175.878 175.800 -0.117 0.000 1.106 66 F CA -0.987 56.961 58.000 -0.087 0.000 1.313 66 F CB -0.326 38.631 39.000 -0.071 0.000 1.007 66 F HN -0.140 nan 8.300 nan 0.000 0.536 67 R N 0.625 121.082 120.500 -0.071 0.000 2.686 67 R HA 0.643 5.001 4.340 0.030 0.000 0.286 67 R C -3.193 173.104 176.300 -0.005 0.000 0.969 67 R CA -1.756 54.244 56.100 -0.166 0.000 0.898 67 R CB 1.307 31.175 30.300 -0.719 0.000 1.183 67 R HN -0.187 nan 8.270 nan 0.000 0.456 68 P HA 0.115 nan 4.420 nan 0.000 0.274 68 P C -0.157 177.243 177.300 0.168 0.000 1.246 68 P CA -0.508 62.757 63.100 0.275 0.000 0.795 68 P CB 0.720 32.608 31.700 0.313 0.000 1.006 69 L N 2.702 124.046 121.223 0.201 0.000 2.455 69 L HA 0.141 4.498 4.340 0.030 0.000 0.272 69 L C -1.588 175.355 176.870 0.122 0.000 1.174 69 L CA -1.611 53.319 54.840 0.151 0.000 0.869 69 L CB -0.213 41.957 42.059 0.184 0.000 1.130 69 L HN 0.271 nan 8.230 nan 0.000 0.474 70 P HA 0.004 nan 4.420 nan 0.000 0.269 70 P C -0.398 176.933 177.300 0.051 0.000 1.209 70 P CA 0.010 63.150 63.100 0.066 0.000 0.776 70 P CB 0.657 32.387 31.700 0.050 0.000 0.876 71 D N -0.916 119.510 120.400 0.042 0.000 3.077 71 D HA -0.182 4.476 4.640 0.030 0.000 0.217 71 D C -0.039 176.280 176.300 0.032 0.000 1.162 71 D CA 1.268 55.285 54.000 0.029 0.000 0.943 71 D CB -1.103 39.705 40.800 0.013 0.000 1.122 71 D HN 0.581 nan 8.370 nan 0.000 0.413 72 R N -0.411 120.119 120.500 0.051 0.000 2.744 72 R HA 0.566 4.924 4.340 0.030 0.000 0.279 72 R C -0.500 175.844 176.300 0.074 0.000 0.977 72 R CA -1.041 55.096 56.100 0.060 0.000 0.906 72 R CB 1.809 32.149 30.300 0.066 0.000 1.197 72 R HN -0.022 nan 8.270 nan 0.000 0.463 73 L N 2.520 123.782 121.223 0.065 0.000 2.418 73 L HA 0.186 4.544 4.340 0.030 0.000 0.274 73 L C -0.602 176.313 176.870 0.075 0.000 1.135 73 L CA 0.514 55.388 54.840 0.056 0.000 0.870 73 L CB 0.196 42.277 42.059 0.037 0.000 1.154 73 L HN 0.505 nan 8.230 nan 0.000 0.462 74 N N 6.558 125.306 118.700 0.080 0.000 2.455 74 N HA 0.422 5.180 4.740 0.030 0.000 0.280 74 N C -0.983 174.528 175.510 0.002 0.000 1.055 74 N CA -0.460 52.647 53.050 0.095 0.000 0.961 74 N CB 1.453 40.060 38.487 0.201 0.000 1.121 74 N HN 0.516 nan 8.380 nan 0.000 0.476 75 I N 2.967 123.545 120.570 0.014 0.000 2.436 75 I HA 0.369 4.557 4.170 0.030 0.000 0.289 75 I C -0.847 175.251 176.117 -0.032 0.000 1.010 75 I CA -0.718 60.572 61.300 -0.017 0.000 1.098 75 I CB 1.566 39.578 38.000 0.021 0.000 1.266 75 I HN 0.294 nan 8.210 nan 0.000 0.434 76 I N 7.033 127.554 120.570 -0.081 0.000 2.406 76 I HA 0.404 4.592 4.170 0.030 0.000 0.290 76 I C -0.421 175.723 176.117 0.045 0.000 0.999 76 I CA -0.167 61.089 61.300 -0.075 0.000 1.124 76 I CB 1.438 39.262 38.000 -0.294 0.000 1.289 76 I HN 0.293 nan 8.210 nan 0.000 0.441 77 L N 5.080 126.318 121.223 0.025 0.000 2.322 77 L HA 0.793 5.151 4.340 0.030 0.000 0.279 77 L C 0.101 176.881 176.870 -0.149 0.000 1.036 77 L CA -0.411 54.431 54.840 0.002 0.000 0.807 77 L CB 1.717 43.770 42.059 -0.011 0.000 1.226 77 L HN 0.672 nan 8.230 nan 0.000 0.433 78 S N 1.316 116.858 115.700 -0.264 0.000 2.535 78 S HA 0.379 4.867 4.470 0.030 0.000 0.272 78 S C 0.302 174.726 174.600 -0.293 0.000 1.149 78 S CA -0.782 57.129 58.200 -0.481 0.000 0.888 78 S CB 1.793 64.276 63.200 -1.195 0.000 1.110 78 S HN 0.699 nan 8.310 nan 0.000 0.463 79 R N 1.645 122.017 120.500 -0.214 0.000 2.237 79 R HA 0.039 4.397 4.340 0.030 0.000 0.219 79 R C 1.292 177.526 176.300 -0.110 0.000 1.080 79 R CA 1.286 57.314 56.100 -0.120 0.000 0.995 79 R CB -0.198 30.050 30.300 -0.086 0.000 0.875 79 R HN 0.537 nan 8.270 nan 0.000 0.462 80 S N -0.469 115.125 115.700 -0.177 0.000 2.548 80 S HA 0.079 4.566 4.470 0.030 0.000 0.215 80 S C -0.357 174.250 174.600 0.012 0.000 0.976 80 S CA 0.080 58.221 58.200 -0.098 0.000 0.908 80 S CB 0.129 63.246 63.200 -0.139 0.000 0.781 80 S HN 0.135 nan 8.310 nan 0.000 0.519 81 Y N 2.592 122.847 120.300 -0.075 0.000 2.319 81 Y HA 0.505 5.073 4.550 0.030 0.000 0.328 81 Y C 0.703 176.585 175.900 -0.031 0.000 1.133 81 Y CA -1.694 56.358 58.100 -0.079 0.000 1.265 81 Y CB 0.120 38.478 38.460 -0.171 0.000 1.218 81 Y HN -0.047 nan 8.280 nan 0.000 0.508 82 E N 1.798 122.104 120.200 0.175 0.000 2.349 82 E HA 0.195 4.563 4.350 0.030 0.000 0.262 82 E C -0.535 176.108 176.600 0.072 0.000 1.088 82 E CA -0.606 55.847 56.400 0.088 0.000 0.899 82 E CB 0.383 30.117 29.700 0.057 0.000 1.044 82 E HN 0.414 nan 8.360 nan 0.000 0.420 83 N N 2.843 121.569 118.700 0.044 0.000 2.402 83 N HA 0.070 4.828 4.740 0.030 0.000 0.252 83 N C -0.552 174.959 175.510 0.002 0.000 1.118 83 N CA 0.228 53.294 53.050 0.027 0.000 0.945 83 N CB 0.574 39.073 38.487 0.021 0.000 1.147 83 N HN 0.395 nan 8.380 nan 0.000 0.495 84 E N 2.355 122.544 120.200 -0.018 0.000 2.343 84 E HA 0.333 4.701 4.350 0.030 0.000 0.278 84 E C -1.042 175.502 176.600 -0.094 0.000 0.910 84 E CA -0.630 55.737 56.400 -0.056 0.000 0.757 84 E CB 1.812 31.462 29.700 -0.083 0.000 1.218 84 E HN 0.337 nan 8.360 nan 0.000 0.435 85 I N 5.860 126.378 120.570 -0.088 0.000 2.312 85 I HA 0.149 4.337 4.170 0.030 0.000 0.291 85 I C 1.187 177.223 176.117 -0.135 0.000 1.031 85 I CA -0.083 61.159 61.300 -0.098 0.000 1.293 85 I CB 0.744 38.707 38.000 -0.061 0.000 1.403 85 I HN 0.649 nan 8.210 nan 0.000 0.484 86 I N 4.411 124.866 120.570 -0.192 0.000 2.188 86 I HA -0.124 4.064 4.170 0.030 0.000 0.237 86 I C 0.650 176.695 176.117 -0.119 0.000 1.073 86 I CA 1.210 62.386 61.300 -0.208 0.000 1.359 86 I CB -0.061 37.744 38.000 -0.326 0.000 1.083 86 I HN 0.710 nan 8.210 nan 0.000 0.412 87 D N -1.826 118.517 120.400 -0.096 0.000 2.867 87 D HA 0.055 4.713 4.640 0.030 0.000 0.308 87 D C 0.155 176.432 176.300 -0.038 0.000 1.202 87 D CA -0.516 53.453 54.000 -0.052 0.000 1.035 87 D CB 0.226 41.005 40.800 -0.035 0.000 1.427 87 D HN -0.142 nan 8.370 nan 0.000 0.570 88 D N -1.731 118.658 120.400 -0.019 0.000 2.310 88 D HA -0.040 4.617 4.640 0.030 0.000 0.212 88 D C 0.709 177.008 176.300 -0.001 0.000 0.965 88 D CA 0.952 54.946 54.000 -0.010 0.000 0.879 88 D CB 0.097 40.895 40.800 -0.004 0.000 0.921 88 D HN 0.252 nan 8.370 nan 0.000 0.510 89 N N -0.790 117.914 118.700 0.006 0.000 2.368 89 N HA 0.163 4.921 4.740 0.030 0.000 0.178 89 N C -0.127 175.394 175.510 0.019 0.000 1.076 89 N CA 0.185 53.252 53.050 0.028 0.000 0.889 89 N CB 1.392 39.913 38.487 0.058 0.000 1.040 89 N HN 0.237 nan 8.380 nan 0.000 0.463 90 I N 1.043 121.595 120.570 -0.029 0.000 2.545 90 I HA 0.429 4.616 4.170 0.030 0.000 0.292 90 I C -0.786 175.244 176.117 -0.144 0.000 1.040 90 I CA -0.598 60.643 61.300 -0.098 0.000 1.068 90 I CB 2.608 40.523 38.000 -0.141 0.000 1.251 90 I HN -0.301 nan 8.210 nan 0.000 0.424 91 I N 4.138 124.619 120.570 -0.148 0.000 2.647 91 I HA 0.397 4.585 4.170 0.030 0.000 0.295 91 I C -0.765 175.302 176.117 -0.083 0.000 1.078 91 I CA -0.534 60.695 61.300 -0.118 0.000 1.048 91 I CB 2.430 40.398 38.000 -0.053 0.000 1.239 91 I HN 0.540 nan 8.210 nan 0.000 0.421 92 H N 3.321 122.246 119.070 -0.242 0.000 2.492 92 H HA 0.836 5.410 4.556 0.030 0.000 0.345 92 H C -0.727 174.541 175.328 -0.100 0.000 1.136 92 H CA -0.892 54.969 56.048 -0.312 0.000 1.202 92 H CB 2.274 31.650 29.762 -0.643 0.000 1.524 92 H HN 0.720 nan 8.280 nan 0.000 0.506 93 A N 0.863 123.758 122.820 0.125 0.000 2.608 93 A HA 0.291 4.629 4.320 0.030 0.000 0.292 93 A C 0.103 177.758 177.584 0.119 0.000 1.066 93 A CA -0.390 51.708 52.037 0.101 0.000 0.676 93 A CB 1.018 20.049 19.000 0.052 0.000 1.277 93 A HN 0.698 nan 8.150 nan 0.000 0.413 94 S N -0.457 115.285 115.700 0.070 0.000 2.524 94 S HA 0.399 4.886 4.470 0.030 0.000 0.215 94 S C 0.594 175.202 174.600 0.012 0.000 0.986 94 S CA 0.701 58.918 58.200 0.028 0.000 0.911 94 S CB -0.348 62.864 63.200 0.021 0.000 0.805 94 S HN 2.088 nan 8.310 nan 0.000 0.501 95 S N -0.041 115.672 115.700 0.021 0.000 2.541 95 S HA 0.572 5.060 4.470 0.030 0.000 0.271 95 S C 0.462 175.076 174.600 0.022 0.000 1.133 95 S CA -0.860 57.350 58.200 0.017 0.000 0.876 95 S CB 1.114 64.323 63.200 0.015 0.000 1.105 95 S HN 0.158 nan 8.310 nan 0.000 0.470 96 I N 1.306 121.890 120.570 0.024 0.000 2.118 96 I HA -0.201 3.987 4.170 0.030 0.000 0.241 96 I C 2.421 178.553 176.117 0.024 0.000 1.070 96 I CA 2.073 63.390 61.300 0.028 0.000 1.327 96 I CB -0.208 37.813 38.000 0.036 0.000 1.034 96 I HN 1.027 nan 8.210 nan 0.000 0.405 97 E N -0.191 120.022 120.200 0.022 0.000 2.077 97 E HA -0.249 4.119 4.350 0.030 0.000 0.193 97 E C 2.266 178.875 176.600 0.015 0.000 0.989 97 E CA 1.445 57.855 56.400 0.018 0.000 0.800 97 E CB -0.049 29.661 29.700 0.016 0.000 0.746 97 E HN 0.504 nan 8.360 nan 0.000 0.452 98 S N -0.048 115.661 115.700 0.016 0.000 2.368 98 S HA -0.187 4.301 4.470 0.030 0.000 0.225 98 S C 2.098 176.706 174.600 0.014 0.000 1.030 98 S CA 1.649 59.857 58.200 0.014 0.000 0.999 98 S CB -0.347 62.862 63.200 0.017 0.000 0.844 98 S HN 0.447 nan 8.310 nan 0.000 0.459 99 S N 1.669 117.380 115.700 0.018 0.000 2.370 99 S HA -0.066 4.421 4.470 0.030 0.000 0.226 99 S C 1.887 176.494 174.600 0.011 0.000 1.033 99 S CA 1.453 59.662 58.200 0.016 0.000 1.011 99 S CB -0.945 62.268 63.200 0.021 0.000 0.852 99 S HN 0.581 nan 8.310 nan 0.000 0.457 100 L N 1.822 123.052 121.223 0.012 0.000 2.265 100 L HA -0.065 4.293 4.340 0.030 0.000 0.215 100 L C 2.480 179.352 176.870 0.004 0.000 1.117 100 L CA 1.014 55.859 54.840 0.008 0.000 0.782 100 L CB -0.831 41.234 42.059 0.010 0.000 0.914 100 L HN 0.443 nan 8.230 nan 0.000 0.441 101 N N 0.166 118.869 118.700 0.005 0.000 2.381 101 N HA -0.118 4.640 4.740 0.030 0.000 0.182 101 N C 1.362 176.871 175.510 -0.001 0.000 1.025 101 N CA 1.024 54.075 53.050 0.002 0.000 0.888 101 N CB 0.103 38.592 38.487 0.003 0.000 0.965 101 N HN 0.244 nan 8.380 nan 0.000 0.438 102 L N 0.609 121.831 121.223 -0.002 0.000 2.592 102 L HA 0.126 4.484 4.340 0.030 0.000 0.227 102 L C 0.632 177.497 176.870 -0.007 0.000 1.127 102 L CA 0.149 54.985 54.840 -0.006 0.000 0.884 102 L CB -0.412 41.642 42.059 -0.009 0.000 1.065 102 L HN -0.092 nan 8.230 nan 0.000 0.457 103 V N -4.383 115.529 119.914 -0.004 0.000 2.881 103 V HA 0.754 4.892 4.120 0.030 0.000 0.316 103 V C 0.514 176.605 176.094 -0.004 0.000 1.070 103 V CA 0.011 62.308 62.300 -0.004 0.000 0.976 103 V CB 2.075 33.898 31.823 0.000 0.000 1.038 103 V HN -0.015 nan 8.190 nan 0.000 0.446 104 S N 0.027 115.724 115.700 -0.005 0.000 2.490 104 S HA 0.113 4.601 4.470 0.030 0.000 0.280 104 S C 1.097 175.693 174.600 -0.007 0.000 1.048 104 S CA 0.508 58.704 58.200 -0.006 0.000 1.263 104 S CB -0.019 63.177 63.200 -0.006 0.000 1.053 104 S HN 0.983 nan 8.310 nan 0.000 0.538 105 D N 1.765 122.162 120.400 -0.005 0.000 2.384 105 D HA 0.010 4.668 4.640 0.030 0.000 0.222 105 D C 0.080 176.376 176.300 -0.005 0.000 0.976 105 D CA 0.624 54.621 54.000 -0.004 0.000 0.915 105 D CB 0.249 41.049 40.800 -0.000 0.000 0.896 105 D HN 0.225 nan 8.370 nan 0.000 0.523 106 V N 0.948 120.857 119.914 -0.008 0.000 2.481 106 V HA 0.124 4.261 4.120 0.030 0.000 0.286 106 V C 1.233 177.311 176.094 -0.026 0.000 1.042 106 V CA -0.390 61.903 62.300 -0.012 0.000 0.928 106 V CB 2.110 33.929 31.823 -0.008 0.000 0.986 106 V HN -0.030 nan 8.190 nan 0.000 0.462 107 E N 3.930 124.111 120.200 -0.032 0.000 2.052 107 E HA 0.193 4.560 4.350 0.030 0.000 0.192 107 E C 0.609 177.153 176.600 -0.094 0.000 0.958 107 E CA 0.137 56.503 56.400 -0.057 0.000 0.835 107 E CB 0.503 30.170 29.700 -0.056 0.000 0.811 107 E HN 0.632 nan 8.360 nan 0.000 0.462 108 R N 0.180 120.610 120.500 -0.117 0.000 2.778 108 R HA 0.499 4.857 4.340 0.030 0.000 0.277 108 R C -1.386 174.752 176.300 -0.271 0.000 0.977 108 R CA -0.704 55.242 56.100 -0.257 0.000 0.950 108 R CB 2.611 32.665 30.300 -0.411 0.000 1.165 108 R HN 0.104 nan 8.270 nan 0.000 0.474 109 V N 3.258 122.932 119.914 -0.400 0.000 2.487 109 V HA 0.612 4.750 4.120 0.030 0.000 0.298 109 V C -1.689 174.186 176.094 -0.365 0.000 1.028 109 V CA -0.492 61.668 62.300 -0.233 0.000 0.860 109 V CB 1.072 32.852 31.823 -0.072 0.000 0.991 109 V HN 0.586 nan 8.190 nan 0.000 0.427 110 F N 6.076 126.066 119.950 0.067 0.000 2.529 110 F HA 0.611 5.155 4.527 0.028 0.000 0.320 110 F C 0.146 176.016 175.800 0.117 0.000 1.118 110 F CA -0.709 57.346 58.000 0.092 0.000 0.915 110 F CB 1.975 41.002 39.000 0.046 0.000 1.161 110 F HN 0.314 nan 8.300 nan 0.000 0.445 111 I N 4.889 125.660 120.570 0.335 0.000 2.325 111 I HA 0.240 4.428 4.170 0.030 0.000 0.291 111 I C 0.861 177.194 176.117 0.360 0.000 1.019 111 I CA -0.132 61.331 61.300 0.273 0.000 1.302 111 I CB 1.013 39.152 38.000 0.232 0.000 1.401 111 I HN 0.682 nan 8.210 nan 0.000 0.485 112 I N 3.021 123.752 120.570 0.268 0.000 3.974 112 I HA 0.670 4.858 4.170 0.030 0.000 0.334 112 I C 0.569 176.720 176.117 0.057 0.000 1.437 112 I CA -0.196 61.302 61.300 0.329 0.000 1.113 112 I CB 0.193 38.472 38.000 0.465 0.000 1.063 112 I HN 0.684 nan 8.210 nan 0.000 0.400 113 G N 0.163 108.745 108.800 -0.364 0.000 2.371 113 G HA2 0.244 4.222 3.960 0.030 0.000 0.663 113 G HA3 0.244 4.222 3.960 0.030 0.000 0.663 113 G C -0.265 174.401 174.900 -0.391 0.000 1.311 113 G CA -0.571 44.036 45.100 -0.822 0.000 0.985 113 G HN 0.505 nan 8.290 nan 0.000 0.566 114 G N -1.069 107.537 108.800 -0.323 0.000 2.582 114 G HA2 0.688 4.665 3.960 0.030 0.000 0.232 114 G HA3 0.688 4.665 3.960 0.030 0.000 0.232 114 G C 1.619 176.322 174.900 -0.328 0.000 1.458 114 G CA 1.257 46.168 45.100 -0.315 0.000 1.062 114 G HN 1.945 nan 8.290 nan 0.000 0.566 115 A N -0.981 121.811 122.820 -0.047 0.000 1.877 115 A HA -0.067 4.270 4.320 0.030 0.000 0.216 115 A C 2.127 179.772 177.584 0.101 0.000 1.186 115 A CA 2.264 54.375 52.037 0.122 0.000 0.620 115 A CB -0.731 18.301 19.000 0.053 0.000 0.822 115 A HN 0.739 nan 8.150 nan 0.000 0.443 116 E N -0.389 119.827 120.200 0.027 0.000 2.077 116 E HA -0.177 4.191 4.350 0.030 0.000 0.193 116 E C 1.861 178.490 176.600 0.049 0.000 0.989 116 E CA 1.295 57.718 56.400 0.037 0.000 0.800 116 E CB -0.155 29.548 29.700 0.004 0.000 0.746 116 E HN 0.485 nan 8.360 nan 0.000 0.452 117 I N 0.741 121.303 120.570 -0.013 0.000 2.208 117 I HA -0.270 3.918 4.170 0.030 0.000 0.245 117 I C 2.120 178.296 176.117 0.098 0.000 1.097 117 I CA 1.388 62.681 61.300 -0.013 0.000 1.363 117 I CB -1.266 36.669 38.000 -0.108 0.000 1.051 117 I HN 0.240 nan 8.210 nan 0.000 0.413 118 Y N 1.579 121.959 120.300 0.134 0.000 2.097 118 Y HA -0.207 4.362 4.550 0.033 0.000 0.282 118 Y C 2.555 178.638 175.900 0.305 0.000 1.152 118 Y CA 1.295 59.537 58.100 0.237 0.000 1.136 118 Y CB -1.197 37.437 38.460 0.290 0.000 0.975 118 Y HN 0.273 nan 8.280 nan 0.000 0.498 119 N N 0.028 118.981 118.700 0.421 0.000 2.223 119 N HA -0.160 4.598 4.740 0.030 0.000 0.185 119 N C 1.820 177.454 175.510 0.207 0.000 1.016 119 N CA 1.369 54.609 53.050 0.318 0.000 0.863 119 N CB -0.264 38.352 38.487 0.215 0.000 0.983 119 N HN 0.388 nan 8.380 nan 0.000 0.429 120 E N 0.510 120.803 120.200 0.155 0.000 2.046 120 E HA 0.028 4.396 4.350 0.030 0.000 0.190 120 E C 1.590 178.245 176.600 0.092 0.000 0.982 120 E CA 0.540 57.001 56.400 0.101 0.000 0.800 120 E CB -0.116 29.627 29.700 0.070 0.000 0.756 120 E HN 0.047 nan 8.360 nan 0.000 0.449 121 L N 0.603 121.889 121.223 0.105 0.000 2.291 121 L HA 0.038 4.396 4.340 0.030 0.000 0.214 121 L C 2.178 179.083 176.870 0.058 0.000 1.120 121 L CA 0.923 55.814 54.840 0.085 0.000 0.799 121 L CB -0.593 41.520 42.059 0.091 0.000 0.925 121 L HN 0.259 nan 8.230 nan 0.000 0.446 122 I N -0.047 120.536 120.570 0.020 0.000 2.315 122 I HA -0.305 3.882 4.170 0.030 0.000 0.251 122 I C 1.164 177.298 176.117 0.029 0.000 1.125 122 I CA 1.238 62.468 61.300 -0.116 0.000 1.392 122 I CB 0.056 37.829 38.000 -0.378 0.000 1.065 122 I HN 0.364 nan 8.210 nan 0.000 0.424 123 N N 1.362 120.096 118.700 0.057 0.000 2.327 123 N HA 0.038 4.796 4.740 0.030 0.000 0.231 123 N C -0.355 175.189 175.510 0.056 0.000 1.130 123 N CA 0.094 53.185 53.050 0.068 0.000 0.845 123 N CB -0.380 38.145 38.487 0.063 0.000 1.073 123 N HN 0.299 nan 8.380 nan 0.000 0.496 124 N N 0.773 119.510 118.700 0.061 0.000 2.425 124 N HA 0.034 4.792 4.740 0.030 0.000 0.268 124 N C 0.981 176.522 175.510 0.052 0.000 0.991 124 N CA -0.061 53.019 53.050 0.049 0.000 0.931 124 N CB 1.193 39.711 38.487 0.051 0.000 1.130 124 N HN 0.008 nan 8.380 nan 0.000 0.493 125 S N 3.605 119.322 115.700 0.028 0.000 2.500 125 S HA -0.067 4.421 4.470 0.030 0.000 0.239 125 S C 1.801 176.415 174.600 0.023 0.000 0.989 125 S CA 0.397 58.603 58.200 0.011 0.000 0.951 125 S CB -0.267 62.927 63.200 -0.011 0.000 0.759 125 S HN 0.647 nan 8.310 nan 0.000 0.523 126 L N 1.163 122.410 121.223 0.040 0.000 2.291 126 L HA 0.097 4.455 4.340 0.030 0.000 0.214 126 L C 0.462 177.379 176.870 0.080 0.000 1.120 126 L CA 0.208 55.077 54.840 0.048 0.000 0.799 126 L CB -0.400 41.685 42.059 0.043 0.000 0.925 126 L HN 0.229 nan 8.230 nan 0.000 0.446 127 V N 0.699 120.676 119.914 0.104 0.000 2.446 127 V HA -0.018 4.120 4.120 0.030 0.000 0.276 127 V C 1.201 177.429 176.094 0.223 0.000 1.030 127 V CA 0.719 63.121 62.300 0.170 0.000 1.033 127 V CB 1.004 32.926 31.823 0.165 0.000 0.993 127 V HN 0.388 nan 8.190 nan 0.000 0.477 128 S N 2.735 118.576 115.700 0.235 0.000 2.520 128 S HA 0.245 4.733 4.470 0.030 0.000 0.219 128 S C 0.286 174.940 174.600 0.090 0.000 1.028 128 S CA -0.219 58.049 58.200 0.114 0.000 0.921 128 S CB 0.188 63.426 63.200 0.063 0.000 0.844 128 S HN 0.770 nan 8.310 nan 0.000 0.495 129 H N 0.251 119.493 119.070 0.288 0.000 2.806 129 H HA 0.697 5.271 4.556 0.030 0.000 0.367 129 H C -1.316 174.036 175.328 0.039 0.000 1.136 129 H CA -0.666 55.497 56.048 0.191 0.000 1.178 129 H CB 1.582 31.342 29.762 -0.002 0.000 1.718 129 H HN 0.113 nan 8.280 nan 0.000 0.540 130 L N 3.179 124.453 121.223 0.085 0.000 2.356 130 L HA 0.431 4.789 4.340 0.030 0.000 0.277 130 L C -1.081 175.850 176.870 0.101 0.000 0.996 130 L CA -0.870 53.928 54.840 -0.071 0.000 0.822 130 L CB 1.426 43.223 42.059 -0.437 0.000 1.256 130 L HN 0.272 nan 8.230 nan 0.000 0.413 131 L N 5.202 126.491 121.223 0.110 0.000 2.301 131 L HA 0.511 4.869 4.340 0.030 0.000 0.278 131 L C -0.321 176.678 176.870 0.214 0.000 1.022 131 L CA 0.182 55.137 54.840 0.191 0.000 0.854 131 L CB 1.090 43.258 42.059 0.182 0.000 1.226 131 L HN 0.430 nan 8.230 nan 0.000 0.429 132 I N 1.827 122.543 120.570 0.244 0.000 2.378 132 I HA 0.328 4.516 4.170 0.030 0.000 0.291 132 I C 0.118 176.360 176.117 0.208 0.000 0.992 132 I CA -0.398 61.000 61.300 0.162 0.000 1.154 132 I CB 1.804 39.842 38.000 0.063 0.000 1.315 132 I HN 0.421 nan 8.210 nan 0.000 0.448 133 T N 5.604 120.251 114.554 0.155 0.000 2.723 133 T HA 0.179 4.547 4.350 0.030 0.000 0.297 133 T C -0.055 174.641 174.700 -0.008 0.000 0.925 133 T CA -0.418 61.747 62.100 0.108 0.000 1.030 133 T CB 0.022 68.935 68.868 0.076 0.000 0.905 133 T HN 0.462 nan 8.240 nan 0.000 0.502 134 E N 3.638 123.850 120.200 0.019 0.000 2.089 134 E HA 0.320 4.687 4.350 0.030 0.000 0.284 134 E C -0.216 176.358 176.600 -0.044 0.000 1.023 134 E CA -0.279 56.122 56.400 0.001 0.000 0.819 134 E CB 0.879 30.621 29.700 0.071 0.000 1.076 134 E HN 0.573 nan 8.360 nan 0.000 0.396 135 I N 2.350 122.841 120.570 -0.132 0.000 2.498 135 I HA 0.292 4.480 4.170 0.030 0.000 0.301 135 I C 0.358 176.465 176.117 -0.016 0.000 0.984 135 I CA -0.567 60.643 61.300 -0.150 0.000 1.204 135 I CB 1.341 39.021 38.000 -0.533 0.000 1.362 135 I HN 0.370 nan 8.210 nan 0.000 0.471 136 E N 3.411 123.664 120.200 0.088 0.000 2.369 136 E HA 0.513 4.880 4.350 0.030 0.000 0.270 136 E C -1.234 175.502 176.600 0.228 0.000 0.909 136 E CA -0.866 55.609 56.400 0.125 0.000 0.775 136 E CB 2.957 32.694 29.700 0.062 0.000 1.270 136 E HN 0.508 nan 8.360 nan 0.000 0.445 137 H N 1.292 120.386 119.070 0.040 0.000 3.079 137 H HA 0.158 4.730 4.556 0.028 0.000 0.356 137 H C -2.212 173.084 175.328 -0.053 0.000 1.221 137 H CA -1.686 54.329 56.048 -0.056 0.000 1.185 137 H CB 2.215 31.925 29.762 -0.087 0.000 1.882 137 H HN 0.328 nan 8.280 nan 0.000 0.543 138 P HA -0.093 nan 4.420 nan 0.000 0.216 138 P C 0.579 177.838 177.300 -0.067 0.000 1.153 138 P CA 0.743 63.706 63.100 -0.229 0.000 0.848 138 P CB 0.423 31.942 31.700 -0.300 0.000 0.787 139 S N 0.900 116.623 115.700 0.039 0.000 2.252 139 S HA 0.338 4.826 4.470 0.030 0.000 0.180 139 S C -2.512 172.268 174.600 0.300 0.000 1.534 139 S CA -1.664 56.647 58.200 0.184 0.000 1.141 139 S CB -0.013 63.259 63.200 0.120 0.000 1.122 139 S HN -0.051 nan 8.310 nan 0.000 0.475 140 P HA 0.333 nan 4.420 nan 0.000 0.237 140 P C -0.816 176.542 177.300 0.098 0.000 1.788 140 P CA 0.232 63.418 63.100 0.143 0.000 1.061 140 P CB -0.540 31.243 31.700 0.137 0.000 1.967 141 E N 0.439 120.686 120.200 0.078 0.000 2.296 141 E HA 0.039 4.407 4.350 0.030 0.000 0.208 141 E C -0.180 176.445 176.600 0.042 0.000 1.170 141 E CA 0.083 56.517 56.400 0.058 0.000 0.475 141 E CB -0.753 28.977 29.700 0.051 0.000 0.893 141 E HN 0.408 nan 8.360 nan 0.000 0.435 142 S N -1.042 114.671 115.700 0.023 0.000 2.208 142 S HA 0.152 4.640 4.470 0.030 0.000 0.234 142 S C 0.040 174.611 174.600 -0.048 0.000 0.907 142 S CA -0.345 57.855 58.200 0.002 0.000 1.616 142 S CB -0.070 63.150 63.200 0.033 0.000 1.218 142 S HN 0.159 nan 8.310 nan 0.000 0.588 143 I N 3.857 124.393 120.570 -0.056 0.000 2.412 143 I HA 0.429 4.617 4.170 0.030 0.000 0.279 143 I C -0.598 175.481 176.117 -0.064 0.000 1.063 143 I CA -0.459 60.794 61.300 -0.077 0.000 1.193 143 I CB 0.925 38.898 38.000 -0.045 0.000 1.370 143 I HN 0.084 nan 8.210 nan 0.000 0.479 144 E N 8.173 128.270 120.200 -0.173 0.000 2.376 144 E HA 0.318 4.686 4.350 0.030 0.000 0.266 144 E C -0.269 176.199 176.600 -0.221 0.000 1.009 144 E CA 0.195 56.483 56.400 -0.186 0.000 0.902 144 E CB 0.874 30.434 29.700 -0.233 0.000 0.972 144 E HN 0.590 nan 8.360 nan 0.000 0.439 145 M N 0.251 119.901 119.600 0.083 0.000 2.470 145 M HA 0.381 4.879 4.480 0.030 0.000 0.285 145 M C -0.537 175.845 176.300 0.137 0.000 1.213 145 M CA -0.822 54.551 55.300 0.122 0.000 0.901 145 M CB 2.281 34.810 32.600 -0.119 0.000 1.718 145 M HN 0.138 nan 8.290 nan 0.000 0.469 146 D N 0.203 120.599 120.400 -0.007 0.000 2.449 146 D HA 0.141 4.799 4.640 0.030 0.000 0.210 146 D C -0.410 175.770 176.300 -0.200 0.000 1.094 146 D CA 0.429 54.413 54.000 -0.026 0.000 0.846 146 D CB 0.546 41.302 40.800 -0.073 0.000 1.003 146 D HN 0.655 nan 8.370 nan 0.000 0.504 147 T N 0.274 114.488 114.554 -0.566 0.000 2.824 147 T HA 0.606 4.974 4.350 0.030 0.000 0.282 147 T C -0.838 173.343 174.700 -0.864 0.000 0.993 147 T CA -0.513 61.293 62.100 -0.490 0.000 0.967 147 T CB 1.219 69.934 68.868 -0.256 0.000 0.960 147 T HN -0.077 nan 8.240 nan 0.000 0.441 148 F N 0.762 120.698 119.950 -0.023 0.000 2.613 148 F HA 0.565 5.111 4.527 0.032 0.000 0.314 148 F C -0.299 175.427 175.800 -0.123 0.000 1.075 148 F CA -1.431 56.531 58.000 -0.062 0.000 0.945 148 F CB 1.352 40.325 39.000 -0.046 0.000 1.310 148 F HN 0.274 nan 8.300 nan 0.000 0.467 149 L N 2.089 123.275 121.223 -0.063 0.000 2.371 149 L HA 0.387 4.744 4.340 0.030 0.000 0.272 149 L C -0.200 176.566 176.870 -0.173 0.000 1.124 149 L CA -0.533 54.079 54.840 -0.380 0.000 0.816 149 L CB 0.928 42.365 42.059 -1.037 0.000 1.129 149 L HN 0.632 nan 8.230 nan 0.000 0.448 150 K N 2.942 123.306 120.400 -0.060 0.000 2.602 150 K HA 0.417 4.755 4.320 0.030 0.000 0.201 150 K C -1.350 175.416 176.600 0.276 0.000 1.070 150 K CA -0.462 55.878 56.287 0.088 0.000 1.026 150 K CB 0.218 32.778 32.500 0.099 0.000 1.534 150 K HN 0.108 nan 8.250 nan 0.000 0.560 151 F N 2.530 122.442 119.950 -0.064 0.000 2.415 151 F HA 0.301 4.843 4.527 0.025 0.000 0.348 151 F C -1.838 173.921 175.800 -0.068 0.000 1.119 151 F CA -3.509 54.420 58.000 -0.118 0.000 1.069 151 F CB 1.053 39.879 39.000 -0.290 0.000 1.124 151 F HN 0.230 nan 8.300 nan 0.000 0.472 152 P HA 0.189 nan 4.420 nan 0.000 0.237 152 P C 0.806 178.248 177.300 0.237 0.000 1.788 152 P CA 0.151 63.353 63.100 0.170 0.000 1.061 152 P CB -0.083 31.718 31.700 0.168 0.000 1.967 153 L N 0.996 122.308 121.223 0.147 0.000 2.456 153 L HA -0.133 4.225 4.340 0.030 0.000 0.224 153 L C 2.097 179.141 176.870 0.290 0.000 1.148 153 L CA 0.870 55.796 54.840 0.143 0.000 0.825 153 L CB -0.546 41.441 42.059 -0.120 0.000 0.937 153 L HN 0.198 nan 8.230 nan 0.000 0.450 154 E N -1.026 119.305 120.200 0.218 0.000 2.347 154 E HA -0.103 4.265 4.350 0.030 0.000 0.196 154 E C 1.773 178.473 176.600 0.167 0.000 1.008 154 E CA 0.645 57.153 56.400 0.181 0.000 0.852 154 E CB -0.355 29.417 29.700 0.121 0.000 0.783 154 E HN 0.227 nan 8.360 nan 0.000 0.505 155 S N -0.197 115.617 115.700 0.190 0.000 2.548 155 S HA 0.109 4.597 4.470 0.030 0.000 0.215 155 S C -0.380 174.185 174.600 -0.059 0.000 0.976 155 S CA -0.232 57.995 58.200 0.045 0.000 0.908 155 S CB -0.032 63.154 63.200 -0.023 0.000 0.781 155 S HN 0.258 nan 8.310 nan 0.000 0.519 156 W N 0.933 122.302 121.300 0.116 0.000 2.627 156 W HA 0.494 5.166 4.660 0.021 0.000 0.339 156 W C -0.227 176.485 176.519 0.321 0.000 1.058 156 W CA -0.624 56.846 57.345 0.208 0.000 1.223 156 W CB 0.885 30.469 29.460 0.207 0.000 1.389 156 W HN -0.311 nan 8.180 nan 0.000 0.541 157 T N 2.858 117.711 114.554 0.499 0.000 2.770 157 T HA 0.186 4.554 4.350 0.030 0.000 0.283 157 T C -0.360 174.390 174.700 0.084 0.000 0.988 157 T CA -0.857 61.388 62.100 0.241 0.000 0.957 157 T CB 0.706 69.630 68.868 0.093 0.000 0.930 157 T HN 0.191 nan 8.240 nan 0.000 0.443 158 K N 4.062 124.207 120.400 -0.425 0.000 2.383 158 K HA 0.106 4.443 4.320 0.030 0.000 0.286 158 K C 0.140 176.488 176.600 -0.421 0.000 1.051 158 K CA -0.405 55.284 56.287 -0.996 0.000 0.974 158 K CB 0.443 32.119 32.500 -1.375 0.000 0.968 158 K HN 0.479 nan 8.250 nan 0.000 0.475 159 Q N 3.403 123.027 119.800 -0.293 0.000 2.317 159 Q HA 0.309 4.667 4.340 0.030 0.000 0.229 159 Q C -2.097 173.835 176.000 -0.114 0.000 0.984 159 Q CA -1.904 53.825 55.803 -0.123 0.000 0.911 159 Q CB 0.361 29.087 28.738 -0.019 0.000 1.217 159 Q HN 0.565 nan 8.270 nan 0.000 0.501 160 P HA 0.105 nan 4.420 nan 0.000 0.274 160 P C 0.406 177.703 177.300 -0.005 0.000 1.237 160 P CA -0.234 62.845 63.100 -0.034 0.000 0.793 160 P CB 0.776 32.468 31.700 -0.013 0.000 0.977 161 K N 1.190 121.591 120.400 0.002 0.000 2.113 161 K HA -0.179 4.159 4.320 0.030 0.000 0.208 161 K C 1.833 178.466 176.600 0.056 0.000 1.047 161 K CA 2.106 58.413 56.287 0.034 0.000 0.928 161 K CB -0.402 32.117 32.500 0.030 0.000 0.716 161 K HN 0.560 nan 8.250 nan 0.000 0.446 162 S N 0.690 116.417 115.700 0.044 0.000 2.402 162 S HA -0.161 4.327 4.470 0.030 0.000 0.233 162 S C 1.601 176.247 174.600 0.075 0.000 1.030 162 S CA 1.149 59.381 58.200 0.054 0.000 1.003 162 S CB -0.230 62.994 63.200 0.039 0.000 0.813 162 S HN 0.322 nan 8.310 nan 0.000 0.477 163 E N 0.770 121.016 120.200 0.077 0.000 2.216 163 E HA 0.094 4.462 4.350 0.030 0.000 0.192 163 E C 1.975 178.670 176.600 0.159 0.000 0.988 163 E CA 0.465 56.931 56.400 0.111 0.000 0.834 163 E CB -0.389 29.369 29.700 0.097 0.000 0.772 163 E HN 0.511 nan 8.360 nan 0.000 0.479 164 L N 1.337 122.645 121.223 0.142 0.000 2.044 164 L HA -0.162 4.196 4.340 0.030 0.000 0.205 164 L C 2.441 179.442 176.870 0.219 0.000 1.075 164 L CA 1.783 56.736 54.840 0.187 0.000 0.747 164 L CB -0.606 41.553 42.059 0.167 0.000 0.903 164 L HN -0.037 nan 8.230 nan 0.000 0.435 165 Q N 0.120 120.017 119.800 0.161 0.000 2.112 165 Q HA -0.250 4.108 4.340 0.030 0.000 0.206 165 Q C 2.122 178.202 176.000 0.133 0.000 0.987 165 Q CA 2.152 58.039 55.803 0.140 0.000 0.858 165 Q CB -0.146 28.653 28.738 0.101 0.000 0.905 165 Q HN 0.551 nan 8.270 nan 0.000 0.420 166 K N -1.008 119.472 120.400 0.133 0.000 2.097 166 K HA -0.145 4.193 4.320 0.030 0.000 0.206 166 K C 1.980 178.663 176.600 0.137 0.000 1.049 166 K CA 1.296 57.651 56.287 0.113 0.000 0.933 166 K CB -0.351 32.209 32.500 0.101 0.000 0.717 166 K HN 0.207 nan 8.250 nan 0.000 0.442 167 F N 1.627 121.607 119.950 0.049 0.000 2.146 167 F HA -0.187 4.360 4.527 0.033 0.000 0.298 167 F C 2.015 177.829 175.800 0.023 0.000 1.096 167 F CA 1.206 59.223 58.000 0.029 0.000 1.275 167 F CB 0.035 39.062 39.000 0.045 0.000 1.008 167 F HN -0.166 nan 8.300 nan 0.000 0.480 168 V N -1.831 118.229 119.914 0.242 0.000 3.235 168 V HA 0.366 4.504 4.120 0.030 0.000 0.259 168 V C 1.656 177.767 176.094 0.028 0.000 1.133 168 V CA 0.660 63.036 62.300 0.127 0.000 1.128 168 V CB -0.768 31.150 31.823 0.158 0.000 0.757 168 V HN 0.650 nan 8.190 nan 0.000 0.469 169 G N 0.985 109.805 108.800 0.034 0.000 2.602 169 G HA2 -0.441 3.537 3.960 0.030 0.000 0.310 169 G HA3 -0.441 3.537 3.960 0.030 0.000 0.310 169 G C 0.731 175.646 174.900 0.026 0.000 1.183 169 G CA 0.733 45.840 45.100 0.011 0.000 0.979 169 G HN 0.396 nan 8.290 nan 0.000 0.545 170 D N 1.680 122.086 120.400 0.009 0.000 2.182 170 D HA 0.001 4.659 4.640 0.030 0.000 0.201 170 D C 1.624 177.941 176.300 0.028 0.000 0.986 170 D CA 1.491 55.500 54.000 0.015 0.000 0.847 170 D CB -0.628 40.173 40.800 0.001 0.000 0.942 170 D HN 0.514 nan 8.370 nan 0.000 0.467 171 T N 0.918 115.490 114.554 0.029 0.000 2.933 171 T HA 0.051 4.419 4.350 0.030 0.000 0.306 171 T C 0.480 175.235 174.700 0.091 0.000 1.045 171 T CA -0.294 61.837 62.100 0.051 0.000 1.143 171 T CB 1.592 70.477 68.868 0.028 0.000 1.003 171 T HN -0.240 nan 8.240 nan 0.000 0.540 172 V N 4.915 124.888 119.914 0.099 0.000 2.530 172 V HA 0.237 4.375 4.120 0.030 0.000 0.282 172 V C 0.313 176.506 176.094 0.164 0.000 1.048 172 V CA -0.272 62.093 62.300 0.108 0.000 0.997 172 V CB 0.520 32.395 31.823 0.088 0.000 0.987 172 V HN 0.650 nan 8.190 nan 0.000 0.477 173 L N 6.402 127.722 121.223 0.161 0.000 2.324 173 L HA 0.484 4.842 4.340 0.030 0.000 0.274 173 L C 0.371 177.326 176.870 0.141 0.000 1.012 173 L CA -0.485 54.491 54.840 0.226 0.000 0.859 173 L CB 1.113 43.311 42.059 0.232 0.000 1.224 173 L HN 0.680 nan 8.230 nan 0.000 0.429 174 E N 1.641 121.919 120.200 0.130 0.000 2.318 174 E HA 0.338 4.706 4.350 0.030 0.000 0.265 174 E C -1.197 175.349 176.600 -0.089 0.000 1.069 174 E CA -0.752 55.653 56.400 0.008 0.000 0.893 174 E CB 1.798 31.488 29.700 -0.017 0.000 1.076 174 E HN 0.303 nan 8.360 nan 0.000 0.414 175 D N 1.036 121.368 120.400 -0.112 0.000 2.198 175 D HA 0.136 4.793 4.640 0.030 0.000 0.247 175 D C -0.462 175.715 176.300 -0.204 0.000 1.010 175 D CA -0.271 53.636 54.000 -0.154 0.000 0.880 175 D CB 0.831 41.579 40.800 -0.087 0.000 1.209 175 D HN 0.375 nan 8.370 nan 0.000 0.451 176 D N 1.104 121.360 120.400 -0.240 0.000 2.735 176 D HA -0.189 4.469 4.640 0.030 0.000 0.235 176 D C 0.026 176.140 176.300 -0.311 0.000 1.175 176 D CA 0.582 54.439 54.000 -0.237 0.000 0.683 176 D CB -0.999 39.714 40.800 -0.146 0.000 1.008 176 D HN 0.412 nan 8.370 nan 0.000 0.416 177 I N 0.094 120.340 120.570 -0.540 0.000 2.587 177 I HA -0.023 4.165 4.170 0.030 0.000 0.284 177 I C 0.934 176.705 176.117 -0.578 0.000 1.134 177 I CA 0.329 61.216 61.300 -0.689 0.000 1.410 177 I CB 0.410 37.733 38.000 -1.128 0.000 1.392 177 I HN -0.131 nan 8.210 nan 0.000 0.545 178 K N 6.685 126.924 120.400 -0.269 0.000 2.206 178 K HA 0.426 4.764 4.320 0.030 0.000 0.264 178 K C -0.956 175.651 176.600 0.012 0.000 0.967 178 K CA -0.370 55.861 56.287 -0.093 0.000 0.844 178 K CB 1.047 33.509 32.500 -0.064 0.000 1.099 178 K HN 0.494 nan 8.250 nan 0.000 0.441 179 E N 3.301 123.591 120.200 0.149 0.000 2.409 179 E HA 0.352 4.720 4.350 0.030 0.000 0.259 179 E C -0.179 176.578 176.600 0.261 0.000 0.932 179 E CA -0.329 56.203 56.400 0.221 0.000 0.809 179 E CB 1.257 31.138 29.700 0.301 0.000 1.341 179 E HN 0.898 nan 8.360 nan 0.000 0.405 180 G N 3.622 112.511 108.800 0.149 0.000 2.531 180 G HA2 -0.335 3.643 3.960 0.030 0.000 0.274 180 G HA3 -0.335 3.643 3.960 0.030 0.000 0.274 180 G C 0.356 175.268 174.900 0.020 0.000 1.159 180 G CA 0.266 45.428 45.100 0.104 0.000 0.969 180 G HN 0.607 nan 8.290 nan 0.000 0.554 181 D N 0.683 121.029 120.400 -0.090 0.000 2.340 181 D HA 0.208 4.866 4.640 0.030 0.000 0.220 181 D C 0.578 176.730 176.300 -0.246 0.000 1.039 181 D CA 0.450 54.297 54.000 -0.254 0.000 0.866 181 D CB 0.066 40.616 40.800 -0.418 0.000 0.913 181 D HN 0.162 nan 8.370 nan 0.000 0.523 182 F N 0.922 120.950 119.950 0.130 0.000 2.385 182 F HA 0.270 4.813 4.527 0.027 0.000 0.336 182 F C 0.932 176.777 175.800 0.074 0.000 1.100 182 F CA -0.266 57.804 58.000 0.117 0.000 1.116 182 F CB 1.316 40.371 39.000 0.091 0.000 1.166 182 F HN -0.432 nan 8.300 nan 0.000 0.511 183 T N 3.028 117.722 114.554 0.233 0.000 2.840 183 T HA 0.516 4.884 4.350 0.030 0.000 0.287 183 T C -1.298 173.462 174.700 0.100 0.000 0.991 183 T CA -0.668 61.471 62.100 0.064 0.000 0.964 183 T CB 0.651 69.502 68.868 -0.027 0.000 0.954 183 T HN 0.460 nan 8.240 nan 0.000 0.438 184 Y N 0.919 121.136 120.300 -0.137 0.000 2.576 184 Y HA 0.833 5.400 4.550 0.028 0.000 0.346 184 Y C -0.834 174.872 175.900 -0.323 0.000 1.018 184 Y CA -1.402 56.562 58.100 -0.226 0.000 1.050 184 Y CB 1.412 39.705 38.460 -0.280 0.000 1.280 184 Y HN 0.495 nan 8.280 nan 0.000 0.474 185 N N -0.190 118.413 118.700 -0.162 0.000 2.284 185 N HA 0.451 5.208 4.740 0.030 0.000 0.289 185 N C -2.078 173.264 175.510 -0.280 0.000 1.179 185 N CA -0.865 51.989 53.050 -0.327 0.000 0.774 185 N CB 1.663 40.044 38.487 -0.177 0.000 1.548 185 N HN 0.502 nan 8.380 nan 0.000 0.473 186 Y N 0.075 120.338 120.300 -0.062 0.000 2.310 186 Y HA 0.573 5.141 4.550 0.030 0.000 0.326 186 Y C 0.882 176.795 175.900 0.021 0.000 1.151 186 Y CA -0.719 57.330 58.100 -0.085 0.000 1.195 186 Y CB 1.289 39.579 38.460 -0.283 0.000 1.210 186 Y HN 0.457 nan 8.280 nan 0.000 0.483 187 T N 0.493 115.199 114.554 0.254 0.000 2.883 187 T HA 0.711 5.079 4.350 0.030 0.000 0.301 187 T C -1.728 173.111 174.700 0.232 0.000 1.158 187 T CA -0.855 61.354 62.100 0.181 0.000 1.007 187 T CB 1.760 70.741 68.868 0.188 0.000 1.186 187 T HN 0.526 nan 8.240 nan 0.000 0.499 188 L N 0.986 122.274 121.223 0.108 0.000 2.381 188 L HA 0.924 5.282 4.340 0.030 0.000 0.268 188 L C -2.077 174.846 176.870 0.088 0.000 0.997 188 L CA -0.391 54.534 54.840 0.141 0.000 0.818 188 L CB 1.776 43.871 42.059 0.060 0.000 1.310 188 L HN 0.885 nan 8.230 nan 0.000 0.416 189 W N 2.234 123.578 121.300 0.075 0.000 3.022 189 W HA 0.735 5.403 4.660 0.013 0.000 0.335 189 W C -0.656 176.036 176.519 0.288 0.000 1.133 189 W CA -0.361 57.083 57.345 0.165 0.000 1.219 189 W CB 2.317 31.838 29.460 0.101 0.000 1.409 189 W HN 0.663 nan 8.180 nan 0.000 0.507 190 T N -1.156 113.717 114.554 0.531 0.000 2.916 190 T HA 0.647 5.015 4.350 0.030 0.000 0.292 190 T C -0.365 174.392 174.700 0.095 0.000 1.055 190 T CA -1.260 61.014 62.100 0.289 0.000 1.009 190 T CB 1.626 70.517 68.868 0.037 0.000 1.118 190 T HN 0.379 nan 8.240 nan 0.000 0.497 191 R N 1.599 121.850 120.500 -0.415 0.000 2.491 191 R HA 0.276 4.633 4.340 0.030 0.000 0.283 191 R C 0.857 176.964 176.300 -0.321 0.000 1.072 191 R CA -0.560 55.099 56.100 -0.735 0.000 1.048 191 R CB 0.706 30.557 30.300 -0.749 0.000 0.983 191 R HN 0.718 nan 8.270 nan 0.000 0.450 192 K N 0.000 120.235 120.400 -0.276 0.000 2.780 192 K HA 0.000 4.338 4.320 0.030 0.000 0.191 192 K CA 0.000 56.205 56.287 -0.137 0.000 0.838 192 K CB 0.000 32.458 32.500 -0.070 0.000 1.064 192 K HN 0.000 nan 8.250 nan 0.000 0.543