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 2c8c_1_D DATA FIRST_RESID 44 DATA SEQUENCE NTYQEFTNID QAKAWGNAQY KKYGLSKSEK EAIVSYTKSA SEINGKLRQN DATA SEQUENCE KGVINGFPSN LIKQVELLDK SFNKMKTPEN IMLFRGDDPA YLGTEFQNTL DATA SEQUENCE LNSNGTINKT AFEKAKAKFL NKDRLEYGYI STSLMNVSQF AGRPIITKFK DATA SEQUENCE VAKGSKAGYI DPISAFAGAL EMLLPRHSTY HIDDMRLSSD GKQIIITATM DATA SEQUENCE MGTA 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 44 N HA 0.000 nan 4.740 nan 0.000 0.220 44 N C 0.000 175.391 175.510 -0.198 0.000 1.280 44 N CA 0.000 52.966 53.050 -0.141 0.000 0.885 44 N CB 0.000 38.459 38.487 -0.046 0.000 1.341 45 T N 1.331 115.758 114.554 -0.211 0.000 2.799 45 T HA 0.380 4.731 4.350 0.000 0.000 0.286 45 T C -0.783 173.773 174.700 -0.239 0.000 0.973 45 T CA 0.062 62.077 62.100 -0.141 0.000 1.035 45 T CB 0.845 69.667 68.868 -0.078 0.000 0.932 45 T HN 0.111 nan 8.240 nan 0.000 0.469 46 Y N 2.280 122.562 120.300 -0.030 0.000 2.335 46 Y HA 0.366 4.916 4.550 0.000 0.000 0.339 46 Y C 0.637 176.494 175.900 -0.072 0.000 0.987 46 Y CA -0.956 57.122 58.100 -0.037 0.000 1.140 46 Y CB 1.196 39.637 38.460 -0.031 0.000 1.173 46 Y HN 0.481 nan 8.280 nan 0.000 0.486 47 Q N 3.555 123.359 119.800 0.007 0.000 2.289 47 Q HA 0.066 4.406 4.340 0.000 0.000 0.273 47 Q C -0.831 175.082 176.000 -0.144 0.000 1.029 47 Q CA 0.193 55.904 55.803 -0.155 0.000 0.896 47 Q CB 0.531 29.093 28.738 -0.293 0.000 1.182 47 Q HN 0.691 nan 8.270 nan 0.000 0.385 48 E N 4.113 124.219 120.200 -0.157 0.000 2.176 48 E HA 0.298 4.648 4.350 0.000 0.000 0.267 48 E C -1.235 175.287 176.600 -0.129 0.000 0.893 48 E CA -0.725 55.673 56.400 -0.003 0.000 0.761 48 E CB 0.623 30.384 29.700 0.102 0.000 1.133 48 E HN 0.545 nan 8.360 nan 0.000 0.409 49 F N 1.989 121.947 119.950 0.013 0.000 2.412 49 F HA 0.155 4.683 4.527 0.001 0.000 0.348 49 F C 1.618 177.424 175.800 0.009 0.000 1.102 49 F CA -0.042 57.947 58.000 -0.017 0.000 1.196 49 F CB 1.585 40.561 39.000 -0.041 0.000 1.144 49 F HN 0.489 nan 8.300 nan 0.000 0.541 50 T N -1.839 112.790 114.554 0.127 0.000 3.091 50 T HA 0.237 4.587 4.350 0.000 0.000 0.277 50 T C -0.435 174.300 174.700 0.058 0.000 0.996 50 T CA -0.371 61.769 62.100 0.068 0.000 0.897 50 T CB -0.792 68.093 68.868 0.028 0.000 1.109 50 T HN 0.577 nan 8.240 nan 0.000 0.534 51 N N -0.173 118.584 118.700 0.096 0.000 2.503 51 N HA 0.386 5.126 4.740 0.000 0.000 0.287 51 N C 0.403 175.964 175.510 0.084 0.000 1.096 51 N CA -0.937 52.154 53.050 0.067 0.000 0.936 51 N CB 0.623 39.141 38.487 0.052 0.000 1.570 51 N HN -0.044 nan 8.380 nan 0.000 0.504 52 I N 0.220 120.818 120.570 0.046 0.000 2.229 52 I HA -0.374 3.797 4.170 0.000 0.000 0.250 52 I C 0.965 177.111 176.117 0.049 0.000 1.096 52 I CA 1.586 62.907 61.300 0.035 0.000 1.358 52 I CB -0.154 37.853 38.000 0.011 0.000 1.047 52 I HN 0.668 nan 8.210 nan 0.000 0.422 53 D N 0.152 120.585 120.400 0.055 0.000 2.077 53 D HA -0.211 4.429 4.640 0.000 0.000 0.196 53 D C 2.075 178.427 176.300 0.087 0.000 0.986 53 D CA 1.086 55.119 54.000 0.056 0.000 0.829 53 D CB -0.412 40.414 40.800 0.045 0.000 0.983 53 D HN 0.402 nan 8.370 nan 0.000 0.453 54 Q N 0.721 120.594 119.800 0.122 0.000 2.173 54 Q HA -0.216 4.124 4.340 0.000 0.000 0.208 54 Q C 1.952 178.120 176.000 0.280 0.000 0.989 54 Q CA 1.813 57.734 55.803 0.197 0.000 0.872 54 Q CB -0.053 28.804 28.738 0.199 0.000 0.909 54 Q HN 0.178 nan 8.270 nan 0.000 0.420 55 A N 0.945 123.877 122.820 0.187 0.000 1.873 55 A HA -0.171 4.149 4.320 0.000 0.000 0.215 55 A C 1.995 179.516 177.584 -0.104 0.000 1.186 55 A CA 1.597 53.559 52.037 -0.125 0.000 0.616 55 A CB -0.318 18.566 19.000 -0.194 0.000 0.823 55 A HN 0.364 nan 8.150 nan 0.000 0.442 56 K N -0.087 120.308 120.400 -0.009 0.000 2.148 56 K HA 0.003 4.323 4.320 0.000 0.000 0.204 56 K C 2.238 178.797 176.600 -0.067 0.000 1.050 56 K CA 0.951 57.236 56.287 -0.005 0.000 0.942 56 K CB -0.290 32.243 32.500 0.054 0.000 0.724 56 K HN 0.447 nan 8.250 nan 0.000 0.446 57 A N 1.081 123.907 122.820 0.010 0.000 1.841 57 A HA -0.197 4.123 4.320 0.000 0.000 0.214 57 A C 1.929 179.515 177.584 0.002 0.000 1.195 57 A CA 1.322 53.371 52.037 0.020 0.000 0.611 57 A CB -1.158 17.890 19.000 0.079 0.000 0.835 57 A HN 0.573 nan 8.150 nan 0.000 0.443 58 W N 0.699 121.944 121.300 -0.091 0.000 2.290 58 W HA -0.245 4.415 4.660 0.000 0.000 0.318 58 W C 2.201 178.561 176.519 -0.265 0.000 1.248 58 W CA 2.725 60.024 57.345 -0.076 0.000 1.263 58 W CB -0.461 29.058 29.460 0.099 0.000 1.147 58 W HN 0.288 nan 8.180 nan 0.000 0.494 59 G N -0.352 108.228 108.800 -0.367 0.000 2.394 59 G HA2 -0.276 3.684 3.960 0.000 0.000 0.215 59 G HA3 -0.276 3.684 3.960 0.000 0.000 0.215 59 G C 1.408 175.854 174.900 -0.757 0.000 1.165 59 G CA 1.075 45.529 45.100 -1.077 0.000 0.784 59 G HN 0.252 nan 8.290 nan 0.000 0.535 60 N N 1.334 119.770 118.700 -0.441 0.000 2.244 60 N HA -0.057 4.684 4.740 0.000 0.000 0.183 60 N C 2.458 177.867 175.510 -0.169 0.000 1.016 60 N CA 1.100 54.061 53.050 -0.149 0.000 0.866 60 N CB -0.339 38.110 38.487 -0.064 0.000 0.980 60 N HN 0.311 nan 8.380 nan 0.000 0.430 61 A N 1.360 124.028 122.820 -0.254 0.000 1.877 61 A HA -0.147 4.173 4.320 0.000 0.000 0.216 61 A C 2.140 179.512 177.584 -0.352 0.000 1.186 61 A CA 1.162 53.044 52.037 -0.259 0.000 0.620 61 A CB -0.322 18.519 19.000 -0.264 0.000 0.822 61 A HN 0.134 nan 8.150 nan 0.000 0.443 62 Q N -1.617 117.875 119.800 -0.513 0.000 2.119 62 Q HA -0.156 4.184 4.340 0.000 0.000 0.201 62 Q C 1.868 177.431 176.000 -0.728 0.000 0.972 62 Q CA 1.654 57.135 55.803 -0.537 0.000 0.847 62 Q CB -0.735 27.630 28.738 -0.623 0.000 0.903 62 Q HN 0.852 nan 8.270 nan 0.000 0.433 63 Y N 2.064 121.916 120.300 -0.746 0.000 2.181 63 Y HA -0.198 4.352 4.550 0.000 0.000 0.288 63 Y C 1.806 177.323 175.900 -0.638 0.000 1.146 63 Y CA 1.446 58.998 58.100 -0.915 0.000 1.164 63 Y CB 0.057 38.315 38.460 -0.337 0.000 0.982 63 Y HN -0.093 nan 8.280 nan 0.000 0.515 64 K N 0.916 121.057 120.400 -0.431 0.000 2.173 64 K HA -0.195 4.125 4.320 0.000 0.000 0.207 64 K C 1.500 177.903 176.600 -0.329 0.000 1.046 64 K CA 1.824 57.922 56.287 -0.316 0.000 0.929 64 K CB -0.401 32.004 32.500 -0.158 0.000 0.720 64 K HN 0.488 nan 8.250 nan 0.000 0.453 65 K N -0.534 119.662 120.400 -0.339 0.000 2.444 65 K HA 0.033 4.353 4.320 0.000 0.000 0.193 65 K C 1.346 177.928 176.600 -0.030 0.000 1.024 65 K CA 0.079 56.269 56.287 -0.162 0.000 1.077 65 K CB 0.118 32.556 32.500 -0.102 0.000 0.833 65 K HN 0.025 nan 8.250 nan 0.000 0.517 66 Y N 0.952 121.083 120.300 -0.282 0.000 2.177 66 Y HA 0.093 4.643 4.550 0.000 0.000 0.291 66 Y C 1.618 177.398 175.900 -0.200 0.000 1.117 66 Y CA 0.366 58.318 58.100 -0.247 0.000 1.114 66 Y CB -0.796 37.467 38.460 -0.328 0.000 1.017 66 Y HN 0.216 nan 8.280 nan 0.000 0.505 67 G N 1.445 110.210 108.800 -0.058 0.000 2.374 67 G HA2 -0.247 3.713 3.960 0.000 0.000 0.289 67 G HA3 -0.247 3.713 3.960 0.000 0.000 0.289 67 G C -0.412 174.467 174.900 -0.035 0.000 1.004 67 G CA 0.045 45.111 45.100 -0.057 0.000 1.292 67 G HN 0.221 nan 8.290 nan 0.000 0.502 68 L N 0.931 122.137 121.223 -0.028 0.000 2.357 68 L HA 0.600 4.940 4.340 0.000 0.000 0.273 68 L C 1.504 178.367 176.870 -0.012 0.000 1.080 68 L CA -0.389 54.436 54.840 -0.026 0.000 0.803 68 L CB 1.470 43.524 42.059 -0.009 0.000 1.174 68 L HN 0.634 nan 8.230 nan 0.000 0.443 69 S N 1.133 116.823 115.700 -0.016 0.000 2.606 69 S HA 0.023 4.493 4.470 0.000 0.000 0.257 69 S C 0.941 175.545 174.600 0.005 0.000 1.327 69 S CA -0.220 57.977 58.200 -0.006 0.000 0.984 69 S CB 0.893 64.088 63.200 -0.008 0.000 0.941 69 S HN 0.720 nan 8.310 nan 0.000 0.576 70 K N 0.521 120.926 120.400 0.009 0.000 2.097 70 K HA -0.059 4.261 4.320 0.000 0.000 0.206 70 K C 2.187 178.796 176.600 0.015 0.000 1.049 70 K CA 1.624 57.920 56.287 0.015 0.000 0.933 70 K CB -0.561 31.947 32.500 0.014 0.000 0.717 70 K HN 0.610 nan 8.250 nan 0.000 0.442 71 S N 0.804 116.509 115.700 0.009 0.000 2.368 71 S HA -0.107 4.363 4.470 0.000 0.000 0.224 71 S C 1.572 176.174 174.600 0.004 0.000 1.029 71 S CA 1.235 59.441 58.200 0.010 0.000 0.988 71 S CB -0.200 63.005 63.200 0.008 0.000 0.838 71 S HN 0.390 nan 8.310 nan 0.000 0.462 72 E N 1.385 121.580 120.200 -0.009 0.000 2.051 72 E HA -0.137 4.214 4.350 0.000 0.000 0.192 72 E C 2.115 178.701 176.600 -0.023 0.000 0.991 72 E CA 0.975 57.356 56.400 -0.032 0.000 0.799 72 E CB -0.123 29.545 29.700 -0.055 0.000 0.748 72 E HN 0.417 nan 8.360 nan 0.000 0.449 73 K N 0.876 121.278 120.400 0.003 0.000 2.063 73 K HA -0.180 4.140 4.320 0.000 0.000 0.208 73 K C 2.090 178.708 176.600 0.030 0.000 1.048 73 K CA 1.287 57.590 56.287 0.027 0.000 0.928 73 K CB -0.080 32.451 32.500 0.052 0.000 0.713 73 K HN 0.156 nan 8.250 nan 0.000 0.442 74 E N 0.319 120.537 120.200 0.029 0.000 2.153 74 E HA -0.172 4.178 4.350 0.000 0.000 0.194 74 E C 1.974 178.600 176.600 0.045 0.000 0.988 74 E CA 0.935 57.359 56.400 0.040 0.000 0.811 74 E CB -0.050 29.671 29.700 0.035 0.000 0.746 74 E HN 0.334 nan 8.360 nan 0.000 0.466 75 A N 1.011 123.848 122.820 0.028 0.000 1.929 75 A HA -0.109 4.211 4.320 0.000 0.000 0.216 75 A C 2.117 179.723 177.584 0.036 0.000 1.176 75 A CA 0.769 52.823 52.037 0.029 0.000 0.628 75 A CB -0.338 18.665 19.000 0.004 0.000 0.816 75 A HN 0.113 nan 8.150 nan 0.000 0.444 76 I N -0.583 119.993 120.570 0.010 0.000 2.286 76 I HA -0.179 3.991 4.170 0.000 0.000 0.245 76 I C 2.360 178.543 176.117 0.111 0.000 1.104 76 I CA 0.895 62.203 61.300 0.014 0.000 1.397 76 I CB -0.339 37.641 38.000 -0.034 0.000 1.072 76 I HN 0.136 nan 8.210 nan 0.000 0.417 77 V N 0.114 120.088 119.914 0.100 0.000 2.252 77 V HA -0.360 3.760 4.120 0.000 0.000 0.249 77 V C 2.615 178.805 176.094 0.159 0.000 1.056 77 V CA 2.391 64.780 62.300 0.148 0.000 1.022 77 V CB -0.695 31.204 31.823 0.128 0.000 0.641 77 V HN 0.430 nan 8.190 nan 0.000 0.445 78 S N -1.537 114.233 115.700 0.117 0.000 2.383 78 S HA -0.275 4.195 4.470 0.000 0.000 0.229 78 S C 1.937 176.586 174.600 0.082 0.000 1.030 78 S CA 2.109 60.360 58.200 0.085 0.000 1.002 78 S CB -0.453 62.793 63.200 0.078 0.000 0.829 78 S HN 0.720 nan 8.310 nan 0.000 0.467 79 Y N 2.296 122.597 120.300 0.001 0.000 2.242 79 Y HA -0.112 4.438 4.550 0.000 0.000 0.291 79 Y C 2.565 178.470 175.900 0.007 0.000 1.137 79 Y CA 2.084 60.176 58.100 -0.012 0.000 1.181 79 Y CB -0.883 37.529 38.460 -0.080 0.000 0.989 79 Y HN 0.436 nan 8.280 nan 0.000 0.527 80 T N -2.382 112.194 114.554 0.038 0.000 3.035 80 T HA -0.082 4.268 4.350 0.000 0.000 0.268 80 T C 1.543 176.170 174.700 -0.122 0.000 1.109 80 T CA 1.267 63.361 62.100 -0.011 0.000 1.119 80 T CB -0.242 68.739 68.868 0.188 0.000 0.900 80 T HN 0.357 nan 8.240 nan 0.000 0.503 81 K N 1.418 121.715 120.400 -0.172 0.000 2.243 81 K HA 0.107 4.427 4.320 0.000 0.000 0.201 81 K C 0.851 177.312 176.600 -0.233 0.000 1.051 81 K CA 0.995 57.099 56.287 -0.304 0.000 0.970 81 K CB 0.343 32.675 32.500 -0.279 0.000 0.755 81 K HN 0.462 nan 8.250 nan 0.000 0.465 82 S N -0.690 114.884 115.700 -0.211 0.000 2.828 82 S HA 0.354 4.824 4.470 0.000 0.000 0.240 82 S C 0.770 175.235 174.600 -0.225 0.000 0.912 82 S CA -0.266 57.831 58.200 -0.171 0.000 1.100 82 S CB 1.012 64.153 63.200 -0.098 0.000 1.271 82 S HN 0.192 nan 8.310 nan 0.000 0.476 83 A N 2.181 124.748 122.820 -0.421 0.000 1.927 83 A HA -0.112 4.208 4.320 0.000 0.000 0.220 83 A C 2.315 179.814 177.584 -0.141 0.000 1.185 83 A CA 2.362 54.051 52.037 -0.579 0.000 0.639 83 A CB -1.090 17.494 19.000 -0.693 0.000 0.820 83 A HN 0.536 nan 8.150 nan 0.000 0.451 84 S N -1.162 114.489 115.700 -0.083 0.000 2.348 84 S HA -0.168 4.303 4.470 0.000 0.000 0.221 84 S C 2.090 176.703 174.600 0.022 0.000 1.033 84 S CA 1.318 59.518 58.200 0.000 0.000 1.010 84 S CB -0.330 62.865 63.200 -0.007 0.000 0.891 84 S HN 0.638 nan 8.310 nan 0.000 0.442 85 E N 0.609 120.807 120.200 -0.003 0.000 2.085 85 E HA -0.147 4.203 4.350 0.000 0.000 0.194 85 E C 1.929 178.557 176.600 0.047 0.000 0.994 85 E CA 1.115 57.520 56.400 0.007 0.000 0.801 85 E CB -0.202 29.489 29.700 -0.016 0.000 0.743 85 E HN 0.529 nan 8.360 nan 0.000 0.453 86 I N 1.067 121.688 120.570 0.086 0.000 2.500 86 I HA -0.197 3.973 4.170 0.000 0.000 0.252 86 I C 2.043 178.315 176.117 0.259 0.000 1.142 86 I CA 0.444 61.860 61.300 0.193 0.000 1.451 86 I CB -0.202 37.957 38.000 0.264 0.000 1.093 86 I HN -0.003 nan 8.210 nan 0.000 0.430 87 N N 1.155 119.995 118.700 0.234 0.000 2.216 87 N HA -0.069 4.672 4.740 0.000 0.000 0.183 87 N C 1.977 177.599 175.510 0.187 0.000 1.017 87 N CA 1.472 54.673 53.050 0.252 0.000 0.861 87 N CB -0.537 38.096 38.487 0.244 0.000 0.986 87 N HN 0.368 nan 8.380 nan 0.000 0.428 88 G N 1.055 109.936 108.800 0.134 0.000 2.422 88 G HA2 -0.260 3.700 3.960 0.000 0.000 0.218 88 G HA3 -0.260 3.700 3.960 0.000 0.000 0.218 88 G C 1.821 176.772 174.900 0.086 0.000 1.146 88 G CA 0.897 46.055 45.100 0.097 0.000 0.769 88 G HN 0.239 nan 8.290 nan 0.000 0.547 89 K N 0.029 120.481 120.400 0.087 0.000 2.062 89 K HA 0.179 4.500 4.320 0.000 0.000 0.205 89 K C 2.502 179.226 176.600 0.206 0.000 1.051 89 K CA 0.546 56.859 56.287 0.044 0.000 0.941 89 K CB -0.415 32.031 32.500 -0.089 0.000 0.719 89 K HN 0.342 nan 8.250 nan 0.000 0.440 90 L N 0.038 121.427 121.223 0.276 0.000 2.017 90 L HA -0.191 4.149 4.340 0.000 0.000 0.208 90 L C 2.409 179.349 176.870 0.116 0.000 1.073 90 L CA 1.468 56.454 54.840 0.243 0.000 0.745 90 L CB -0.385 41.804 42.059 0.217 0.000 0.894 90 L HN 0.119 nan 8.230 nan 0.000 0.432 91 R N -0.440 120.151 120.500 0.151 0.000 2.097 91 R HA -0.251 4.090 4.340 0.000 0.000 0.236 91 R C 2.377 178.668 176.300 -0.015 0.000 1.135 91 R CA 1.866 58.041 56.100 0.125 0.000 0.934 91 R CB -0.590 29.807 30.300 0.161 0.000 0.846 91 R HN 0.389 nan 8.270 nan 0.000 0.431 92 Q N 0.485 120.300 119.800 0.024 0.000 2.133 92 Q HA -0.172 4.168 4.340 0.000 0.000 0.208 92 Q C 0.466 176.451 176.000 -0.026 0.000 0.991 92 Q CA 1.500 57.303 55.803 0.001 0.000 0.867 92 Q CB 0.022 28.764 28.738 0.006 0.000 0.911 92 Q HN 0.363 nan 8.270 nan 0.000 0.417 93 N N 0.312 119.010 118.700 -0.003 0.000 2.273 93 N HA 0.057 4.797 4.740 0.000 0.000 0.231 93 N C -0.629 174.794 175.510 -0.144 0.000 1.134 93 N CA 0.010 53.061 53.050 0.002 0.000 0.856 93 N CB 0.743 39.348 38.487 0.197 0.000 1.068 93 N HN 0.059 nan 8.380 nan 0.000 0.510 94 K N 0.098 120.260 120.400 -0.396 0.000 3.077 94 K HA -0.218 4.102 4.320 0.000 0.000 0.264 94 K C 0.944 177.144 176.600 -0.667 0.000 1.008 94 K CA 0.746 56.479 56.287 -0.922 0.000 0.740 94 K CB -1.766 30.437 32.500 -0.494 0.000 1.273 94 K HN 0.491 nan 8.250 nan 0.000 0.477 95 G N -2.070 106.518 108.800 -0.353 0.000 2.168 95 G HA2 -0.330 3.630 3.960 0.000 0.000 0.263 95 G HA3 -0.330 3.630 3.960 0.000 0.000 0.263 95 G C 0.179 175.023 174.900 -0.094 0.000 0.977 95 G CA 0.125 45.207 45.100 -0.030 0.000 0.659 95 G HN 0.395 nan 8.290 nan 0.000 0.533 96 V N 1.665 121.506 119.914 -0.122 0.000 2.432 96 V HA 0.524 4.645 4.120 0.000 0.000 0.275 96 V C 1.498 177.431 176.094 -0.269 0.000 1.043 96 V CA 0.173 62.388 62.300 -0.142 0.000 0.925 96 V CB 1.343 33.120 31.823 -0.076 0.000 0.985 96 V HN 0.558 nan 8.190 nan 0.000 0.466 97 I N 1.153 121.458 120.570 -0.442 0.000 4.082 97 I HA 0.264 4.434 4.170 0.000 0.000 0.337 97 I C 1.635 177.461 176.117 -0.484 0.000 1.352 97 I CA 0.147 60.845 61.300 -1.002 0.000 1.097 97 I CB -0.212 37.253 38.000 -0.891 0.000 1.048 97 I HN 0.610 nan 8.210 nan 0.000 0.393 98 N N 2.953 121.546 118.700 -0.177 0.000 2.060 98 N HA -0.185 4.555 4.740 0.000 0.000 0.195 98 N C 1.652 177.208 175.510 0.077 0.000 1.028 98 N CA 2.115 55.142 53.050 -0.037 0.000 0.861 98 N CB -0.307 38.170 38.487 -0.016 0.000 1.029 98 N HN 0.490 nan 8.380 nan 0.000 0.428 99 G N -1.812 107.107 108.800 0.198 0.000 3.782 99 G HA2 0.271 4.232 3.960 0.000 0.000 0.288 99 G HA3 0.271 4.232 3.960 0.000 0.000 0.288 99 G C -0.850 174.282 174.900 0.387 0.000 1.300 99 G CA -0.437 44.808 45.100 0.243 0.000 1.261 99 G HN 0.115 nan 8.290 nan 0.000 0.591 100 F N -0.147 119.811 119.950 0.014 0.000 2.523 100 F HA 0.526 5.053 4.527 0.000 0.000 0.329 100 F C -1.948 173.865 175.800 0.021 0.000 1.061 100 F CA -3.122 54.890 58.000 0.021 0.000 0.967 100 F CB 1.425 40.444 39.000 0.031 0.000 1.218 100 F HN -0.111 nan 8.300 nan 0.000 0.480 101 P HA 0.045 nan 4.420 nan 0.000 0.266 101 P C 0.476 177.851 177.300 0.125 0.000 1.193 101 P CA 0.356 63.520 63.100 0.107 0.000 0.770 101 P CB 0.415 32.155 31.700 0.066 0.000 0.836 102 S N 1.772 117.522 115.700 0.084 0.000 2.372 102 S HA -0.247 4.223 4.470 0.000 0.000 0.227 102 S C 1.646 176.291 174.600 0.075 0.000 1.044 102 S CA 1.536 59.779 58.200 0.071 0.000 1.050 102 S CB -0.912 62.318 63.200 0.049 0.000 0.901 102 S HN 0.513 nan 8.310 nan 0.000 0.447 103 N N 1.609 120.351 118.700 0.070 0.000 2.049 103 N HA -0.106 4.634 4.740 0.000 0.000 0.198 103 N C 1.644 177.209 175.510 0.092 0.000 1.030 103 N CA 1.375 54.466 53.050 0.069 0.000 0.870 103 N CB -0.675 37.847 38.487 0.058 0.000 1.045 103 N HN 0.374 nan 8.380 nan 0.000 0.434 104 L N 0.669 121.970 121.223 0.130 0.000 1.993 104 L HA -0.055 4.285 4.340 0.000 0.000 0.206 104 L C 2.123 179.097 176.870 0.173 0.000 1.074 104 L CA 0.684 55.636 54.840 0.186 0.000 0.746 104 L CB -0.364 41.867 42.059 0.287 0.000 0.896 104 L HN 0.102 nan 8.230 nan 0.000 0.435 105 I N 0.282 120.949 120.570 0.160 0.000 2.181 105 I HA -0.516 3.654 4.170 0.000 0.000 0.240 105 I C 2.653 178.805 176.117 0.058 0.000 1.006 105 I CA 2.272 63.611 61.300 0.066 0.000 1.284 105 I CB -0.623 37.406 38.000 0.048 0.000 0.990 105 I HN 0.372 nan 8.210 nan 0.000 0.408 106 K N 0.870 121.308 120.400 0.064 0.000 2.002 106 K HA -0.289 4.031 4.320 0.000 0.000 0.209 106 K C 2.225 178.860 176.600 0.058 0.000 1.048 106 K CA 1.993 58.310 56.287 0.050 0.000 0.930 106 K CB -0.314 32.213 32.500 0.046 0.000 0.714 106 K HN 0.374 nan 8.250 nan 0.000 0.438 107 Q N 0.462 120.307 119.800 0.075 0.000 2.045 107 Q HA -0.178 4.162 4.340 0.000 0.000 0.206 107 Q C 2.113 178.167 176.000 0.091 0.000 0.991 107 Q CA 2.329 58.180 55.803 0.080 0.000 0.851 107 Q CB -0.081 28.718 28.738 0.102 0.000 0.911 107 Q HN 0.279 nan 8.270 nan 0.000 0.418 108 V N 1.048 121.040 119.914 0.130 0.000 2.332 108 V HA -0.278 3.843 4.120 0.000 0.000 0.248 108 V C 1.950 178.128 176.094 0.140 0.000 1.055 108 V CA 2.266 64.672 62.300 0.177 0.000 1.038 108 V CB -0.545 31.381 31.823 0.172 0.000 0.651 108 V HN 0.417 nan 8.190 nan 0.000 0.450 109 E N -0.340 119.909 120.200 0.082 0.000 2.150 109 E HA -0.154 4.196 4.350 0.000 0.000 0.193 109 E C 2.186 178.820 176.600 0.057 0.000 0.985 109 E CA 0.918 57.354 56.400 0.060 0.000 0.814 109 E CB -0.131 29.588 29.700 0.031 0.000 0.752 109 E HN 0.503 nan 8.360 nan 0.000 0.466 110 L N 0.388 121.638 121.223 0.046 0.000 2.109 110 L HA -0.144 4.196 4.340 0.000 0.000 0.207 110 L C 2.262 179.134 176.870 0.003 0.000 1.086 110 L CA 0.637 55.488 54.840 0.018 0.000 0.760 110 L CB -0.082 41.983 42.059 0.009 0.000 0.910 110 L HN 0.174 nan 8.230 nan 0.000 0.437 111 L N -0.571 120.666 121.223 0.024 0.000 2.027 111 L HA -0.219 4.122 4.340 0.000 0.000 0.206 111 L C 2.156 179.133 176.870 0.178 0.000 1.074 111 L CA 1.129 55.961 54.840 -0.014 0.000 0.745 111 L CB -0.451 41.546 42.059 -0.104 0.000 0.898 111 L HN 0.271 nan 8.230 nan 0.000 0.433 112 D N -0.259 120.307 120.400 0.277 0.000 2.178 112 D HA -0.221 4.420 4.640 0.000 0.000 0.201 112 D C 2.021 178.464 176.300 0.238 0.000 0.980 112 D CA 1.126 55.322 54.000 0.326 0.000 0.842 112 D CB -0.041 40.870 40.800 0.186 0.000 0.948 112 D HN 0.258 nan 8.370 nan 0.000 0.472 113 K N 0.746 121.216 120.400 0.116 0.000 2.076 113 K HA -0.082 4.238 4.320 0.000 0.000 0.204 113 K C 2.058 178.659 176.600 0.001 0.000 1.051 113 K CA 1.168 57.488 56.287 0.055 0.000 0.949 113 K CB 0.075 32.587 32.500 0.021 0.000 0.726 113 K HN 0.094 nan 8.250 nan 0.000 0.443 114 S N -0.014 115.634 115.700 -0.086 0.000 2.465 114 S HA -0.138 4.333 4.470 0.000 0.000 0.241 114 S C 1.666 176.063 174.600 -0.339 0.000 1.000 114 S CA 0.767 58.827 58.200 -0.234 0.000 0.964 114 S CB -0.603 62.394 63.200 -0.338 0.000 0.763 114 S HN 0.260 nan 8.310 nan 0.000 0.512 115 F N 2.700 122.600 119.950 -0.084 0.000 2.293 115 F HA 0.097 4.625 4.527 0.001 0.000 0.300 115 F C 2.148 177.898 175.800 -0.083 0.000 1.086 115 F CA 0.738 58.686 58.000 -0.087 0.000 1.375 115 F CB -0.897 38.085 39.000 -0.030 0.000 1.045 115 F HN 0.292 nan 8.300 nan 0.000 0.516 116 N N 0.008 118.751 118.700 0.071 0.000 2.364 116 N HA -0.160 4.580 4.740 0.000 0.000 0.183 116 N C 1.346 176.843 175.510 -0.021 0.000 1.022 116 N CA 0.846 53.915 53.050 0.031 0.000 0.883 116 N CB -0.113 38.386 38.487 0.021 0.000 0.965 116 N HN 0.305 nan 8.380 nan 0.000 0.438 117 K N -0.115 120.229 120.400 -0.093 0.000 2.367 117 K HA 0.199 4.519 4.320 0.000 0.000 0.194 117 K C -0.033 176.417 176.600 -0.249 0.000 1.027 117 K CA 0.352 56.559 56.287 -0.133 0.000 1.075 117 K CB 0.487 32.900 32.500 -0.145 0.000 0.845 117 K HN 0.152 nan 8.250 nan 0.000 0.529 118 M N 2.150 121.561 119.600 -0.316 0.000 2.065 118 M HA 0.258 4.739 4.480 0.000 0.000 0.332 118 M C -0.809 175.460 176.300 -0.051 0.000 0.988 118 M CA -0.354 54.670 55.300 -0.460 0.000 0.944 118 M CB 1.149 33.290 32.600 -0.766 0.000 1.357 118 M HN -0.227 nan 8.290 nan 0.000 0.388 119 K N 0.916 121.341 120.400 0.042 0.000 2.350 119 K HA 0.610 4.930 4.320 0.000 0.000 0.241 119 K C -0.337 176.361 176.600 0.163 0.000 0.994 119 K CA -0.699 55.657 56.287 0.113 0.000 0.839 119 K CB 2.514 35.067 32.500 0.088 0.000 1.244 119 K HN 0.385 nan 8.250 nan 0.000 0.443 120 T N 1.346 116.018 114.554 0.196 0.000 2.875 120 T HA 0.310 4.661 4.350 0.000 0.000 0.284 120 T C -1.862 172.970 174.700 0.221 0.000 0.995 120 T CA -2.006 60.255 62.100 0.269 0.000 1.060 120 T CB 0.847 69.931 68.868 0.361 0.000 0.967 120 T HN 0.263 nan 8.240 nan 0.000 0.476 121 P HA 0.190 nan 4.420 nan 0.000 0.255 121 P C -0.288 177.133 177.300 0.201 0.000 1.248 121 P CA 0.279 63.480 63.100 0.169 0.000 0.807 121 P CB 0.143 31.909 31.700 0.109 0.000 1.150 122 E N -1.797 118.568 120.200 0.275 0.000 2.429 122 E HA 0.326 4.676 4.350 0.000 0.000 0.280 122 E C -1.086 175.621 176.600 0.179 0.000 1.068 122 E CA -1.054 55.462 56.400 0.194 0.000 0.837 122 E CB -0.255 29.562 29.700 0.196 0.000 1.357 122 E HN -0.358 nan 8.360 nan 0.000 0.455 123 N N 1.247 119.982 118.700 0.057 0.000 2.414 123 N HA 0.193 4.933 4.740 0.000 0.000 0.268 123 N C -0.377 175.234 175.510 0.169 0.000 1.286 123 N CA 0.360 53.429 53.050 0.031 0.000 0.896 123 N CB -0.194 38.025 38.487 -0.446 0.000 1.093 123 N HN 0.489 nan 8.380 nan 0.000 0.480 124 I N -1.752 119.000 120.570 0.303 0.000 3.067 124 I HA 0.621 4.792 4.170 0.000 0.000 0.312 124 I C -0.361 175.873 176.117 0.195 0.000 1.073 124 I CA -1.269 60.152 61.300 0.202 0.000 1.016 124 I CB 1.863 39.938 38.000 0.125 0.000 1.227 124 I HN 0.159 nan 8.210 nan 0.000 0.456 125 M N 3.618 123.270 119.600 0.087 0.000 2.294 125 M HA 0.603 5.084 4.480 0.000 0.000 0.335 125 M C -1.592 174.670 176.300 -0.064 0.000 1.079 125 M CA -0.340 54.919 55.300 -0.069 0.000 0.982 125 M CB 1.580 34.096 32.600 -0.141 0.000 1.651 125 M HN 0.559 nan 8.290 nan 0.000 0.437 126 L N 3.975 125.130 121.223 -0.113 0.000 2.319 126 L HA 0.683 5.023 4.340 0.000 0.000 0.267 126 L C -1.286 175.489 176.870 -0.159 0.000 1.011 126 L CA -0.747 54.106 54.840 0.021 0.000 0.818 126 L CB 1.842 43.984 42.059 0.138 0.000 1.316 126 L HN 0.609 nan 8.230 nan 0.000 0.432 127 F N 0.466 120.522 119.950 0.177 0.000 2.561 127 F HA 0.742 5.269 4.527 0.000 0.000 0.321 127 F C 0.006 175.789 175.800 -0.028 0.000 1.065 127 F CA -0.644 57.400 58.000 0.073 0.000 0.934 127 F CB 2.052 41.155 39.000 0.171 0.000 1.215 127 F HN 0.303 nan 8.300 nan 0.000 0.471 128 R N 0.448 120.800 120.500 -0.247 0.000 2.604 128 R HA 0.634 4.974 4.340 0.000 0.000 0.261 128 R C -1.516 174.215 176.300 -0.948 0.000 1.080 128 R CA -0.726 54.969 56.100 -0.676 0.000 0.917 128 R CB 1.967 32.196 30.300 -0.119 0.000 1.252 128 R HN 0.890 nan 8.270 nan 0.000 0.456 129 G N 1.976 110.038 108.800 -1.230 0.000 2.452 129 G HA2 0.506 4.466 3.960 0.000 0.000 0.324 129 G HA3 0.506 4.466 3.960 0.000 0.000 0.324 129 G C -1.321 173.372 174.900 -0.346 0.000 1.214 129 G CA -0.325 44.393 45.100 -0.638 0.000 0.947 129 G HN 0.561 nan 8.290 nan 0.000 0.478 130 D N 0.560 120.788 120.400 -0.286 0.000 2.645 130 D HA 0.252 4.892 4.640 0.000 0.000 0.228 130 D C -0.838 175.416 176.300 -0.077 0.000 1.148 130 D CA -0.438 53.437 54.000 -0.208 0.000 0.860 130 D CB 2.830 43.349 40.800 -0.469 0.000 1.548 130 D HN 0.278 nan 8.370 nan 0.000 0.460 131 D N 0.634 121.041 120.400 0.013 0.000 2.411 131 D HA 0.152 4.792 4.640 0.000 0.000 0.251 131 D C -1.457 174.902 176.300 0.098 0.000 1.201 131 D CA -1.348 52.683 54.000 0.052 0.000 0.996 131 D CB 0.714 41.554 40.800 0.068 0.000 1.101 131 D HN -0.029 nan 8.370 nan 0.000 0.504 132 P HA -0.122 nan 4.420 nan 0.000 0.216 132 P C 0.976 178.392 177.300 0.193 0.000 1.150 132 P CA 1.639 64.827 63.100 0.148 0.000 0.837 132 P CB 0.070 31.860 31.700 0.149 0.000 0.786 133 A N -1.267 121.657 122.820 0.173 0.000 2.131 133 A HA -0.234 4.086 4.320 0.000 0.000 0.220 133 A C 2.114 179.807 177.584 0.183 0.000 1.158 133 A CA 1.210 53.351 52.037 0.172 0.000 0.665 133 A CB -1.905 17.174 19.000 0.132 0.000 0.795 133 A HN 0.242 nan 8.150 nan 0.000 0.460 134 Y N 0.362 120.698 120.300 0.059 0.000 2.315 134 Y HA -0.105 4.445 4.550 0.000 0.000 0.288 134 Y C 1.465 177.371 175.900 0.010 0.000 1.154 134 Y CA 1.726 59.838 58.100 0.021 0.000 1.229 134 Y CB -0.168 38.272 38.460 -0.033 0.000 0.980 134 Y HN 0.243 nan 8.280 nan 0.000 0.540 135 L N 0.236 121.453 121.223 -0.011 0.000 2.591 135 L HA 0.329 4.669 4.340 0.000 0.000 0.228 135 L C 0.829 177.946 176.870 0.412 0.000 1.133 135 L CA 0.295 55.145 54.840 0.016 0.000 0.880 135 L CB -0.587 41.370 42.059 -0.169 0.000 1.033 135 L HN 0.399 nan 8.230 nan 0.000 0.450 136 G N -0.527 108.448 108.800 0.291 0.000 2.406 136 G HA2 -0.177 3.783 3.960 0.000 0.000 0.680 136 G HA3 -0.177 3.783 3.960 0.000 0.000 0.680 136 G C 0.464 175.497 174.900 0.222 0.000 1.338 136 G CA -0.212 45.047 45.100 0.265 0.000 0.941 136 G HN 0.068 nan 8.290 nan 0.000 0.633 137 T N -1.769 112.855 114.554 0.117 0.000 2.881 137 T HA -0.104 4.246 4.350 0.000 0.000 0.270 137 T C 1.914 176.632 174.700 0.030 0.000 1.068 137 T CA 2.089 64.233 62.100 0.074 0.000 1.131 137 T CB -0.210 68.682 68.868 0.039 0.000 0.871 137 T HN 1.034 nan 8.240 nan 0.000 0.479 138 E N 0.546 120.719 120.200 -0.046 0.000 2.409 138 E HA -0.086 4.264 4.350 0.000 0.000 0.198 138 E C 1.130 177.512 176.600 -0.363 0.000 1.024 138 E CA 0.711 56.975 56.400 -0.226 0.000 0.861 138 E CB -0.546 28.943 29.700 -0.353 0.000 0.788 138 E HN 0.686 nan 8.360 nan 0.000 0.521 139 F N 0.731 120.716 119.950 0.059 0.000 2.717 139 F HA 0.174 4.702 4.527 0.000 0.000 0.295 139 F C 2.565 178.407 175.800 0.069 0.000 1.117 139 F CA -0.151 57.894 58.000 0.075 0.000 1.361 139 F CB 0.179 39.245 39.000 0.110 0.000 1.112 139 F HN -0.042 nan 8.300 nan 0.000 0.594 140 Q N 1.166 121.082 119.800 0.194 0.000 1.978 140 Q HA -0.246 4.094 4.340 0.000 0.000 0.211 140 Q C 0.980 177.047 176.000 0.110 0.000 1.013 140 Q CA 2.280 58.165 55.803 0.137 0.000 0.869 140 Q CB -0.119 28.675 28.738 0.093 0.000 0.953 140 Q HN 0.246 nan 8.270 nan 0.000 0.415 141 N N -0.949 117.797 118.700 0.077 0.000 2.279 141 N HA 0.038 4.778 4.740 0.000 0.000 0.226 141 N C 0.144 175.691 175.510 0.062 0.000 1.126 141 N CA 0.861 53.947 53.050 0.061 0.000 0.846 141 N CB 1.114 39.624 38.487 0.038 0.000 1.050 141 N HN 0.432 nan 8.380 nan 0.000 0.502 142 T N -3.245 111.364 114.554 0.091 0.000 2.975 142 T HA 0.118 4.469 4.350 0.000 0.000 0.257 142 T C 1.568 176.357 174.700 0.149 0.000 1.003 142 T CA -0.219 61.938 62.100 0.094 0.000 0.932 142 T CB 0.027 68.926 68.868 0.052 0.000 1.087 142 T HN -0.039 nan 8.240 nan 0.000 0.512 143 L N 0.455 121.790 121.223 0.187 0.000 2.156 143 L HA 0.464 4.805 4.340 0.000 0.000 0.208 143 L C 0.090 177.033 176.870 0.122 0.000 1.095 143 L CA 1.196 56.155 54.840 0.199 0.000 0.770 143 L CB -0.402 41.771 42.059 0.189 0.000 0.914 143 L HN 0.238 nan 8.230 nan 0.000 0.439 144 L N -0.606 120.671 121.223 0.090 0.000 2.334 144 L HA 0.325 4.665 4.340 0.000 0.000 0.272 144 L C 0.217 177.117 176.870 0.050 0.000 1.020 144 L CA -0.123 54.751 54.840 0.057 0.000 0.812 144 L CB 1.439 43.525 42.059 0.045 0.000 1.264 144 L HN 0.076 nan 8.230 nan 0.000 0.439 145 N N -0.821 117.901 118.700 0.036 0.000 2.379 145 N HA 0.150 4.891 4.740 0.000 0.000 0.260 145 N C 0.954 176.478 175.510 0.024 0.000 1.254 145 N CA 0.284 53.352 53.050 0.030 0.000 0.958 145 N CB 0.601 39.102 38.487 0.023 0.000 1.208 145 N HN 0.732 nan 8.380 nan 0.000 0.532 146 S N 0.148 115.860 115.700 0.021 0.000 2.370 146 S HA -0.269 4.201 4.470 0.000 0.000 0.226 146 S C 1.273 175.881 174.600 0.013 0.000 1.033 146 S CA 1.705 59.915 58.200 0.017 0.000 1.011 146 S CB -0.930 62.279 63.200 0.015 0.000 0.852 146 S HN 0.814 nan 8.310 nan 0.000 0.457 147 N N 0.855 119.562 118.700 0.011 0.000 2.512 147 N HA 0.164 4.905 4.740 0.000 0.000 0.183 147 N C 1.369 176.883 175.510 0.005 0.000 1.073 147 N CA 0.558 53.612 53.050 0.007 0.000 0.911 147 N CB -0.327 38.163 38.487 0.005 0.000 0.964 147 N HN 0.671 nan 8.380 nan 0.000 0.447 148 G N -0.284 108.521 108.800 0.008 0.000 2.176 148 G HA2 -0.233 3.727 3.960 0.000 0.000 0.232 148 G HA3 -0.233 3.727 3.960 0.000 0.000 0.232 148 G C -0.014 174.884 174.900 -0.003 0.000 0.986 148 G CA 0.206 45.309 45.100 0.005 0.000 0.643 148 G HN 0.401 nan 8.290 nan 0.000 0.522 149 T N 2.731 117.283 114.554 -0.004 0.000 2.884 149 T HA 0.495 4.845 4.350 0.000 0.000 0.298 149 T C 1.105 175.798 174.700 -0.011 0.000 0.998 149 T CA -0.316 61.774 62.100 -0.016 0.000 1.124 149 T CB 1.184 70.045 68.868 -0.013 0.000 0.931 149 T HN 0.222 nan 8.240 nan 0.000 0.531 150 I N 3.865 124.414 120.570 -0.035 0.000 2.741 150 I HA -0.052 4.118 4.170 0.000 0.000 0.288 150 I C 1.277 177.402 176.117 0.012 0.000 1.192 150 I CA 0.020 61.305 61.300 -0.025 0.000 1.426 150 I CB -0.505 37.428 38.000 -0.112 0.000 1.367 150 I HN 0.707 nan 8.210 nan 0.000 0.563 151 N N 5.430 124.167 118.700 0.062 0.000 2.411 151 N HA -0.084 4.656 4.740 0.000 0.000 0.261 151 N C 0.900 176.491 175.510 0.135 0.000 1.248 151 N CA 0.057 53.160 53.050 0.089 0.000 0.885 151 N CB 0.847 39.397 38.487 0.105 0.000 1.062 151 N HN 0.425 nan 8.380 nan 0.000 0.471 152 K N 2.094 122.565 120.400 0.119 0.000 2.057 152 K HA -0.071 4.249 4.320 0.000 0.000 0.207 152 K C 1.746 178.468 176.600 0.203 0.000 1.049 152 K CA 1.653 58.040 56.287 0.167 0.000 0.931 152 K CB -0.230 32.336 32.500 0.111 0.000 0.714 152 K HN 0.553 nan 8.250 nan 0.000 0.440 153 T N 0.104 114.744 114.554 0.144 0.000 2.737 153 T HA -0.108 4.242 4.350 0.000 0.000 0.265 153 T C 1.794 176.592 174.700 0.164 0.000 1.038 153 T CA 1.344 63.517 62.100 0.122 0.000 1.144 153 T CB -0.357 68.562 68.868 0.085 0.000 0.866 153 T HN 0.334 nan 8.240 nan 0.000 0.434 154 A N 1.095 124.042 122.820 0.211 0.000 1.933 154 A HA -0.052 4.268 4.320 0.000 0.000 0.218 154 A C 1.992 179.790 177.584 0.358 0.000 1.175 154 A CA 1.325 53.559 52.037 0.328 0.000 0.628 154 A CB -0.930 18.267 19.000 0.330 0.000 0.814 154 A HN 0.479 nan 8.150 nan 0.000 0.444 155 F N 1.148 121.167 119.950 0.115 0.000 2.134 155 F HA -0.130 4.397 4.527 0.000 0.000 0.299 155 F C 2.153 177.989 175.800 0.061 0.000 1.097 155 F CA 1.891 59.924 58.000 0.055 0.000 1.264 155 F CB -0.225 38.795 39.000 0.032 0.000 1.001 155 F HN 0.236 nan 8.300 nan 0.000 0.479 156 E N 0.740 120.896 120.200 -0.073 0.000 2.051 156 E HA -0.193 4.158 4.350 0.000 0.000 0.192 156 E C 2.170 178.715 176.600 -0.092 0.000 0.991 156 E CA 1.286 57.581 56.400 -0.176 0.000 0.799 156 E CB -0.450 29.226 29.700 -0.040 0.000 0.748 156 E HN 0.472 nan 8.360 nan 0.000 0.449 157 K N 0.321 120.763 120.400 0.069 0.000 2.283 157 K HA 0.018 4.339 4.320 0.000 0.000 0.202 157 K C 1.956 178.680 176.600 0.206 0.000 1.048 157 K CA 0.847 57.223 56.287 0.147 0.000 0.948 157 K CB 0.047 32.675 32.500 0.215 0.000 0.742 157 K HN 0.019 nan 8.250 nan 0.000 0.458 158 A N 1.492 124.374 122.820 0.104 0.000 2.021 158 A HA -0.062 4.258 4.320 0.000 0.000 0.216 158 A C 1.926 179.479 177.584 -0.051 0.000 1.163 158 A CA 0.891 52.859 52.037 -0.114 0.000 0.676 158 A CB -0.026 18.763 19.000 -0.350 0.000 0.818 158 A HN 0.118 nan 8.150 nan 0.000 0.453 159 K N -0.235 120.048 120.400 -0.195 0.000 2.062 159 K HA 0.024 4.344 4.320 0.000 0.000 0.205 159 K C 2.329 178.863 176.600 -0.110 0.000 1.051 159 K CA 0.914 57.079 56.287 -0.204 0.000 0.941 159 K CB -0.226 32.045 32.500 -0.381 0.000 0.719 159 K HN 0.411 nan 8.250 nan 0.000 0.440 160 A N 1.922 124.680 122.820 -0.103 0.000 1.877 160 A HA -0.230 4.091 4.320 0.000 0.000 0.216 160 A C 2.042 179.554 177.584 -0.120 0.000 1.186 160 A CA 1.812 53.797 52.037 -0.088 0.000 0.620 160 A CB -0.386 18.576 19.000 -0.063 0.000 0.822 160 A HN 0.226 nan 8.150 nan 0.000 0.443 161 K N -2.213 118.085 120.400 -0.171 0.000 2.097 161 K HA -0.074 4.246 4.320 0.000 0.000 0.205 161 K C 1.068 177.345 176.600 -0.540 0.000 1.050 161 K CA 1.670 57.718 56.287 -0.399 0.000 0.938 161 K CB -0.147 32.017 32.500 -0.560 0.000 0.718 161 K HN 0.449 nan 8.250 nan 0.000 0.442 162 F N -0.215 119.679 119.950 -0.093 0.000 2.711 162 F HA 0.201 4.728 4.527 0.001 0.000 0.296 162 F C 0.203 175.923 175.800 -0.132 0.000 1.096 162 F CA -0.799 57.130 58.000 -0.117 0.000 1.280 162 F CB 0.027 38.959 39.000 -0.114 0.000 1.060 162 F HN -0.118 nan 8.300 nan 0.000 0.608 163 L N 2.211 123.464 121.223 0.050 0.000 2.559 163 L HA 0.038 4.378 4.340 0.000 0.000 0.274 163 L C 0.838 177.675 176.870 -0.055 0.000 1.205 163 L CA 0.069 54.899 54.840 -0.017 0.000 0.907 163 L CB -0.598 41.438 42.059 -0.037 0.000 1.153 163 L HN 0.410 nan 8.230 nan 0.000 0.490 164 N N 1.996 120.629 118.700 -0.111 0.000 2.754 164 N HA -0.226 4.515 4.740 0.000 0.000 0.248 164 N C -1.065 174.368 175.510 -0.129 0.000 1.093 164 N CA 1.300 54.292 53.050 -0.097 0.000 0.699 164 N CB -0.497 38.025 38.487 0.057 0.000 1.016 164 N HN 0.754 nan 8.380 nan 0.000 0.552 165 K N -0.636 119.581 120.400 -0.305 0.000 2.433 165 K HA 0.428 4.748 4.320 0.000 0.000 0.252 165 K C -0.859 175.595 176.600 -0.244 0.000 1.015 165 K CA -0.924 55.272 56.287 -0.153 0.000 0.860 165 K CB 1.112 33.567 32.500 -0.075 0.000 1.359 165 K HN -0.048 nan 8.250 nan 0.000 0.452 166 D N 1.051 121.414 120.400 -0.063 0.000 2.277 166 D HA 0.317 4.958 4.640 0.000 0.000 0.250 166 D C -0.608 175.583 176.300 -0.182 0.000 1.032 166 D CA -0.268 53.685 54.000 -0.078 0.000 0.947 166 D CB 1.373 42.174 40.800 0.002 0.000 1.159 166 D HN 0.262 nan 8.370 nan 0.000 0.460 167 R N 1.157 121.437 120.500 -0.367 0.000 2.514 167 R HA 0.445 4.785 4.340 0.000 0.000 0.296 167 R C -1.724 174.235 176.300 -0.567 0.000 1.012 167 R CA -0.759 55.051 56.100 -0.483 0.000 0.897 167 R CB 0.901 30.772 30.300 -0.715 0.000 1.184 167 R HN 0.268 nan 8.270 nan 0.000 0.440 168 L N 3.018 123.992 121.223 -0.416 0.000 2.289 168 L HA 0.508 4.848 4.340 0.000 0.000 0.285 168 L C -0.897 175.689 176.870 -0.473 0.000 1.049 168 L CA -0.152 54.400 54.840 -0.481 0.000 0.804 168 L CB 1.533 43.258 42.059 -0.556 0.000 1.195 168 L HN 0.669 nan 8.230 nan 0.000 0.428 169 E N 3.002 122.969 120.200 -0.387 0.000 2.145 169 E HA 0.227 4.577 4.350 0.000 0.000 0.262 169 E C -0.468 175.967 176.600 -0.275 0.000 0.883 169 E CA -0.171 56.097 56.400 -0.219 0.000 0.748 169 E CB 0.698 30.423 29.700 0.042 0.000 1.140 169 E HN 0.535 nan 8.360 nan 0.000 0.417 170 Y N 2.372 122.642 120.300 -0.051 0.000 2.242 170 Y HA 0.137 4.687 4.550 0.000 0.000 0.291 170 Y C 1.597 177.465 175.900 -0.053 0.000 1.137 170 Y CA 1.282 59.367 58.100 -0.024 0.000 1.181 170 Y CB -0.375 38.105 38.460 0.034 0.000 0.989 170 Y HN 0.583 nan 8.280 nan 0.000 0.527 171 G N -1.427 107.448 108.800 0.125 0.000 2.653 171 G HA2 0.143 4.103 3.960 0.000 0.000 0.265 171 G HA3 0.143 4.103 3.960 0.000 0.000 0.265 171 G C -1.031 173.827 174.900 -0.069 0.000 1.237 171 G CA -0.526 44.622 45.100 0.080 0.000 0.946 171 G HN 0.099 nan 8.290 nan 0.000 0.522 172 Y N -1.247 119.152 120.300 0.166 0.000 2.314 172 Y HA 0.378 4.929 4.550 0.001 0.000 0.334 172 Y C 0.888 176.855 175.900 0.112 0.000 1.266 172 Y CA 0.064 58.211 58.100 0.078 0.000 1.391 172 Y CB 0.918 39.368 38.460 -0.017 0.000 1.306 172 Y HN 0.124 nan 8.280 nan 0.000 0.558 173 I N 1.634 122.315 120.570 0.187 0.000 2.390 173 I HA 0.172 4.342 4.170 0.000 0.000 0.283 173 I C -0.545 175.646 176.117 0.124 0.000 1.016 173 I CA -0.363 60.993 61.300 0.095 0.000 1.151 173 I CB 0.966 38.901 38.000 -0.107 0.000 1.293 173 I HN 0.485 nan 8.210 nan 0.000 0.458 174 S N 4.589 120.412 115.700 0.206 0.000 2.430 174 S HA 0.308 4.778 4.470 0.000 0.000 0.282 174 S C 0.360 175.075 174.600 0.191 0.000 1.186 174 S CA -0.435 57.900 58.200 0.225 0.000 1.060 174 S CB 0.329 63.692 63.200 0.271 0.000 0.966 174 S HN 0.766 nan 8.310 nan 0.000 0.501 175 T N 0.266 114.932 114.554 0.186 0.000 2.910 175 T HA 0.783 5.133 4.350 0.000 0.000 0.287 175 T C -0.254 174.631 174.700 0.308 0.000 1.050 175 T CA -0.844 61.403 62.100 0.245 0.000 1.011 175 T CB 1.849 70.817 68.868 0.166 0.000 1.195 175 T HN 0.369 nan 8.240 nan 0.000 0.540 176 S N -0.833 115.117 115.700 0.417 0.000 2.599 176 S HA 0.534 5.004 4.470 0.000 0.000 0.287 176 S C 0.647 175.475 174.600 0.380 0.000 1.105 176 S CA -1.005 57.405 58.200 0.351 0.000 0.899 176 S CB 1.166 64.553 63.200 0.311 0.000 1.100 176 S HN 0.714 nan 8.310 nan 0.000 0.482 177 L N 1.654 123.031 121.223 0.258 0.000 2.395 177 L HA 0.253 4.593 4.340 0.000 0.000 0.218 177 L C 0.434 177.504 176.870 0.332 0.000 1.130 177 L CA 0.729 55.705 54.840 0.226 0.000 0.826 177 L CB -0.194 41.825 42.059 -0.067 0.000 0.941 177 L HN 0.493 nan 8.230 nan 0.000 0.451 178 M N -1.463 118.245 119.600 0.181 0.000 2.593 178 M HA 0.211 4.691 4.480 0.000 0.000 0.290 178 M C -0.619 175.510 176.300 -0.285 0.000 1.244 178 M CA -0.690 54.521 55.300 -0.149 0.000 0.857 178 M CB 2.034 34.570 32.600 -0.108 0.000 1.738 178 M HN -0.270 nan 8.290 nan 0.000 0.461 179 N N 1.956 120.219 118.700 -0.728 0.000 2.605 179 N HA 0.246 4.986 4.740 0.000 0.000 0.282 179 N C -0.594 174.828 175.510 -0.147 0.000 1.206 179 N CA -0.279 52.628 53.050 -0.238 0.000 1.074 179 N CB -0.151 38.118 38.487 -0.364 0.000 1.434 179 N HN 0.513 nan 8.380 nan 0.000 0.506 180 V N 0.677 120.424 119.914 -0.278 0.000 3.697 180 V HA 0.202 4.322 4.120 0.000 0.000 0.285 180 V C 1.378 177.290 176.094 -0.304 0.000 1.041 180 V CA -0.131 61.960 62.300 -0.348 0.000 1.045 180 V CB 0.191 31.743 31.823 -0.452 0.000 1.227 180 V HN 0.415 nan 8.190 nan 0.000 0.448 181 S N -0.661 114.899 115.700 -0.233 0.000 2.377 181 S HA -0.153 4.317 4.470 0.000 0.000 0.223 181 S C 1.787 176.293 174.600 -0.157 0.000 1.030 181 S CA 1.450 59.563 58.200 -0.144 0.000 0.970 181 S CB -0.576 62.563 63.200 -0.101 0.000 0.830 181 S HN 0.955 nan 8.310 nan 0.000 0.473 182 Q N 0.882 120.535 119.800 -0.246 0.000 2.207 182 Q HA -0.264 4.076 4.340 0.000 0.000 0.215 182 Q C 1.334 177.295 176.000 -0.065 0.000 1.006 182 Q CA 2.392 58.074 55.803 -0.202 0.000 0.903 182 Q CB -0.256 28.297 28.738 -0.309 0.000 0.947 182 Q HN 0.714 nan 8.270 nan 0.000 0.414 183 F N -3.751 116.192 119.950 -0.012 0.000 2.915 183 F HA 0.647 5.175 4.527 0.001 0.000 0.347 183 F C 1.221 177.006 175.800 -0.026 0.000 1.104 183 F CA -0.487 57.504 58.000 -0.014 0.000 1.126 183 F CB -0.680 38.318 39.000 -0.003 0.000 1.145 183 F HN 0.048 nan 8.300 nan 0.000 0.541 184 A N 1.240 124.249 122.820 0.316 0.000 2.125 184 A HA 0.199 4.519 4.320 0.000 0.000 0.219 184 A C 2.217 179.858 177.584 0.095 0.000 1.156 184 A CA 1.435 53.587 52.037 0.193 0.000 0.671 184 A CB -1.426 17.616 19.000 0.070 0.000 0.794 184 A HN 0.528 nan 8.150 nan 0.000 0.459 185 G N -0.904 107.944 108.800 0.081 0.000 3.088 185 G HA2 0.200 4.161 3.960 0.000 0.000 0.212 185 G HA3 0.200 4.161 3.960 0.000 0.000 0.212 185 G C 0.740 175.665 174.900 0.041 0.000 1.173 185 G CA -0.441 44.685 45.100 0.045 0.000 0.779 185 G HN 0.470 nan 8.290 nan 0.000 0.540 186 R N 0.054 120.585 120.500 0.051 0.000 2.528 186 R HA 0.268 4.608 4.340 0.000 0.000 0.271 186 R C -1.353 174.939 176.300 -0.013 0.000 1.056 186 R CA -1.687 54.425 56.100 0.020 0.000 1.117 186 R CB 1.116 31.425 30.300 0.015 0.000 1.085 186 R HN -0.080 nan 8.270 nan 0.000 0.530 187 P HA -0.023 nan 4.420 nan 0.000 0.229 187 P C -0.112 177.151 177.300 -0.063 0.000 1.160 187 P CA 1.275 64.356 63.100 -0.032 0.000 0.777 187 P CB 0.386 32.081 31.700 -0.008 0.000 0.814 188 I N 0.520 121.034 120.570 -0.094 0.000 2.466 188 I HA 0.326 4.496 4.170 0.000 0.000 0.289 188 I C -0.317 175.669 176.117 -0.218 0.000 1.026 188 I CA -1.010 60.201 61.300 -0.149 0.000 1.078 188 I CB 2.326 40.223 38.000 -0.172 0.000 1.249 188 I HN -0.303 nan 8.210 nan 0.000 0.429 189 I N 4.617 125.062 120.570 -0.209 0.000 2.436 189 I HA 0.360 4.530 4.170 0.000 0.000 0.289 189 I C -0.046 175.893 176.117 -0.297 0.000 1.010 189 I CA -0.339 60.818 61.300 -0.238 0.000 1.098 189 I CB 1.897 39.834 38.000 -0.104 0.000 1.266 189 I HN 0.498 nan 8.210 nan 0.000 0.434 190 T N 6.466 120.761 114.554 -0.432 0.000 2.794 190 T HA 0.404 4.754 4.350 0.000 0.000 0.280 190 T C 0.041 174.360 174.700 -0.636 0.000 0.987 190 T CA -0.749 60.977 62.100 -0.623 0.000 0.993 190 T CB 1.252 69.559 68.868 -0.933 0.000 0.939 190 T HN 0.333 nan 8.240 nan 0.000 0.449 191 K N 2.776 122.803 120.400 -0.621 0.000 2.263 191 K HA 0.454 4.774 4.320 0.000 0.000 0.272 191 K C -0.990 175.197 176.600 -0.687 0.000 1.033 191 K CA -0.418 55.469 56.287 -0.666 0.000 0.884 191 K CB 0.751 32.951 32.500 -0.499 0.000 1.107 191 K HN 0.408 nan 8.250 nan 0.000 0.460 192 F N 2.104 121.804 119.950 -0.417 0.000 2.408 192 F HA 0.276 4.803 4.527 0.000 0.000 0.344 192 F C 0.556 176.137 175.800 -0.365 0.000 1.112 192 F CA -0.806 56.985 58.000 -0.348 0.000 1.096 192 F CB 1.145 39.960 39.000 -0.308 0.000 1.129 192 F HN 0.155 nan 8.300 nan 0.000 0.486 193 K N 3.133 123.390 120.400 -0.237 0.000 2.273 193 K HA 0.447 4.767 4.320 0.000 0.000 0.287 193 K C -1.021 175.433 176.600 -0.243 0.000 1.089 193 K CA -0.392 55.549 56.287 -0.577 0.000 0.909 193 K CB 1.039 32.914 32.500 -1.041 0.000 1.123 193 K HN 0.330 nan 8.250 nan 0.000 0.473 194 V N 2.989 122.880 119.914 -0.037 0.000 2.370 194 V HA 0.344 4.465 4.120 0.000 0.000 0.283 194 V C 0.263 176.549 176.094 0.319 0.000 1.023 194 V CA -0.907 61.466 62.300 0.122 0.000 0.857 194 V CB 1.241 33.128 31.823 0.107 0.000 0.985 194 V HN 0.854 nan 8.190 nan 0.000 0.443 195 A N 4.528 127.523 122.820 0.292 0.000 2.322 195 A HA 0.436 4.756 4.320 0.000 0.000 0.269 195 A C 0.387 178.076 177.584 0.175 0.000 1.094 195 A CA -0.462 51.740 52.037 0.275 0.000 0.807 195 A CB 0.259 19.383 19.000 0.207 0.000 1.047 195 A HN 0.835 nan 8.150 nan 0.000 0.487 196 K N 0.280 120.753 120.400 0.121 0.000 2.530 196 K HA 0.178 4.498 4.320 0.000 0.000 0.280 196 K C 1.198 177.859 176.600 0.101 0.000 1.004 196 K CA 1.453 57.806 56.287 0.110 0.000 1.071 196 K CB -0.257 32.283 32.500 0.067 0.000 0.876 196 K HN 1.658 nan 8.250 nan 0.000 0.487 197 G N 2.301 111.168 108.800 0.112 0.000 2.176 197 G HA2 -0.250 3.711 3.960 0.000 0.000 0.253 197 G HA3 -0.250 3.711 3.960 0.000 0.000 0.253 197 G C -0.089 174.866 174.900 0.092 0.000 0.979 197 G CA 0.280 45.435 45.100 0.092 0.000 0.641 197 G HN 0.625 nan 8.290 nan 0.000 0.530 198 S N 0.746 116.510 115.700 0.106 0.000 2.576 198 S HA 0.416 4.886 4.470 0.000 0.000 0.276 198 S C 0.598 175.259 174.600 0.102 0.000 1.339 198 S CA -0.260 57.992 58.200 0.088 0.000 1.039 198 S CB 1.063 64.316 63.200 0.087 0.000 0.902 198 S HN 0.445 nan 8.310 nan 0.000 0.516 199 K N 1.810 122.253 120.400 0.073 0.000 2.447 199 K HA 0.377 4.697 4.320 0.000 0.000 0.281 199 K C -0.295 176.393 176.600 0.148 0.000 1.031 199 K CA 0.136 56.496 56.287 0.123 0.000 1.019 199 K CB 0.246 32.755 32.500 0.014 0.000 0.918 199 K HN 0.667 nan 8.250 nan 0.000 0.476 200 A N 2.224 125.220 122.820 0.294 0.000 2.521 200 A HA 0.462 4.783 4.320 0.000 0.000 0.298 200 A C -0.642 177.131 177.584 0.314 0.000 1.044 200 A CA -0.641 51.584 52.037 0.312 0.000 0.911 200 A CB 1.125 20.270 19.000 0.241 0.000 1.376 200 A HN 0.696 nan 8.150 nan 0.000 0.392 201 G N 0.956 109.944 108.800 0.313 0.000 2.487 201 G HA2 0.513 4.473 3.960 0.000 0.000 0.314 201 G HA3 0.513 4.473 3.960 0.000 0.000 0.314 201 G C -0.718 174.386 174.900 0.340 0.000 1.267 201 G CA -0.508 44.713 45.100 0.203 0.000 0.937 201 G HN 0.960 nan 8.290 nan 0.000 0.481 202 Y N 4.284 124.800 120.300 0.361 0.000 2.650 202 Y HA 0.229 4.779 4.550 0.000 0.000 0.342 202 Y C 1.432 177.478 175.900 0.243 0.000 1.110 202 Y CA -0.394 57.869 58.100 0.272 0.000 1.438 202 Y CB 0.601 39.196 38.460 0.225 0.000 1.181 202 Y HN 0.542 nan 8.280 nan 0.000 0.526 203 I N 0.550 121.024 120.570 -0.160 0.000 4.018 203 I HA 0.134 4.305 4.170 0.000 0.000 0.337 203 I C 1.144 177.084 176.117 -0.296 0.000 1.327 203 I CA 0.010 61.236 61.300 -0.123 0.000 1.100 203 I CB 0.167 38.152 38.000 -0.024 0.000 1.025 203 I HN 0.367 nan 8.210 nan 0.000 0.396 204 D N 3.491 123.545 120.400 -0.577 0.000 2.157 204 D HA -0.162 4.478 4.640 0.000 0.000 0.191 204 D C -0.477 175.630 176.300 -0.321 0.000 1.004 204 D CA 1.906 55.658 54.000 -0.412 0.000 0.854 204 D CB -1.570 38.973 40.800 -0.430 0.000 0.936 204 D HN 0.380 nan 8.370 nan 0.000 0.446 205 P HA 0.019 nan 4.420 nan 0.000 0.239 205 P C 1.358 178.373 177.300 -0.475 0.000 1.184 205 P CA 0.612 63.395 63.100 -0.528 0.000 0.760 205 P CB -0.028 31.034 31.700 -1.063 0.000 0.884 206 I N -2.410 117.992 120.570 -0.281 0.000 2.927 206 I HA 0.055 4.226 4.170 0.000 0.000 0.268 206 I C 0.895 176.956 176.117 -0.093 0.000 1.153 206 I CA 0.517 61.756 61.300 -0.102 0.000 1.459 206 I CB 0.179 38.191 38.000 0.020 0.000 1.149 206 I HN -0.056 nan 8.210 nan 0.000 0.443 207 S N 0.143 115.773 115.700 -0.117 0.000 2.546 207 S HA 0.598 5.069 4.470 0.000 0.000 0.272 207 S C 0.194 174.678 174.600 -0.194 0.000 1.140 207 S CA -0.206 57.911 58.200 -0.138 0.000 0.920 207 S CB 2.059 65.256 63.200 -0.006 0.000 1.083 207 S HN 0.149 nan 8.310 nan 0.000 0.476 208 A N 2.830 125.448 122.820 -0.337 0.000 2.167 208 A HA 0.237 4.557 4.320 0.000 0.000 0.214 208 A C 1.004 178.451 177.584 -0.228 0.000 1.151 208 A CA 0.570 52.426 52.037 -0.302 0.000 0.735 208 A CB -0.802 17.989 19.000 -0.349 0.000 0.802 208 A HN 0.812 nan 8.150 nan 0.000 0.467 209 F N 0.423 120.348 119.950 -0.042 0.000 2.699 209 F HA 0.252 4.779 4.527 -0.000 0.000 0.298 209 F C 1.629 177.407 175.800 -0.036 0.000 1.154 209 F CA -0.318 57.660 58.000 -0.036 0.000 1.457 209 F CB -0.950 38.032 39.000 -0.030 0.000 1.106 209 F HN 0.197 nan 8.300 nan 0.000 0.585 210 A N 0.227 123.104 122.820 0.095 0.000 2.313 210 A HA 0.578 4.899 4.320 0.000 0.000 0.261 210 A C 1.022 178.611 177.584 0.008 0.000 1.090 210 A CA 0.104 52.168 52.037 0.045 0.000 0.807 210 A CB -0.349 18.636 19.000 -0.024 0.000 1.055 210 A HN 0.286 nan 8.150 nan 0.000 0.492 211 G N -1.181 107.620 108.800 0.002 0.000 2.547 211 G HA2 0.568 4.528 3.960 0.000 0.000 0.291 211 G HA3 0.568 4.528 3.960 0.000 0.000 0.291 211 G C 0.330 175.191 174.900 -0.065 0.000 1.211 211 G CA -0.025 45.057 45.100 -0.029 0.000 0.950 211 G HN 1.536 nan 8.290 nan 0.000 0.504 212 A N -0.121 122.648 122.820 -0.086 0.000 2.545 212 A HA 0.410 4.730 4.320 0.000 0.000 0.253 212 A C 1.126 178.679 177.584 -0.051 0.000 1.074 212 A CA 0.088 52.078 52.037 -0.080 0.000 0.760 212 A CB -0.713 18.226 19.000 -0.102 0.000 1.005 212 A HN 1.497 nan 8.150 nan 0.000 0.506 213 L N -0.070 121.143 121.223 -0.017 0.000 3.717 213 L HA -0.200 4.141 4.340 0.000 0.000 0.414 213 L C 0.559 177.473 176.870 0.074 0.000 1.228 213 L CA 0.792 55.690 54.840 0.096 0.000 0.918 213 L CB -1.923 40.199 42.059 0.105 0.000 1.865 213 L HN 0.952 nan 8.230 nan 0.000 0.922 214 E N 1.242 121.411 120.200 -0.051 0.000 2.360 214 E HA 0.335 4.685 4.350 0.000 0.000 0.269 214 E C 0.063 176.699 176.600 0.061 0.000 1.022 214 E CA -0.335 56.082 56.400 0.028 0.000 0.887 214 E CB 0.609 30.317 29.700 0.012 0.000 0.990 214 E HN 0.133 nan 8.360 nan 0.000 0.426 215 M N 4.985 124.690 119.600 0.175 0.000 2.243 215 M HA 0.302 4.783 4.480 0.000 0.000 0.324 215 M C -0.958 175.458 176.300 0.193 0.000 1.031 215 M CA -1.004 54.433 55.300 0.228 0.000 0.949 215 M CB 1.172 33.938 32.600 0.276 0.000 1.615 215 M HN 0.517 nan 8.290 nan 0.000 0.430 216 L N 4.879 126.228 121.223 0.209 0.000 2.307 216 L HA 0.668 5.009 4.340 0.000 0.000 0.284 216 L C -1.388 175.654 176.870 0.287 0.000 1.023 216 L CA -0.229 54.741 54.840 0.217 0.000 0.810 216 L CB 1.050 43.208 42.059 0.166 0.000 1.231 216 L HN 0.654 nan 8.230 nan 0.000 0.423 217 L N 6.137 127.434 121.223 0.123 0.000 2.331 217 L HA 0.641 4.981 4.340 0.000 0.000 0.275 217 L C -2.089 174.613 176.870 -0.280 0.000 1.022 217 L CA -2.092 52.697 54.840 -0.086 0.000 0.812 217 L CB 1.540 43.503 42.059 -0.160 0.000 1.257 217 L HN 0.492 nan 8.230 nan 0.000 0.435 218 P HA 0.058 nan 4.420 nan 0.000 0.270 218 P C -0.966 176.147 177.300 -0.312 0.000 1.223 218 P CA -0.401 62.258 63.100 -0.735 0.000 0.785 218 P CB 0.374 31.588 31.700 -0.810 0.000 0.923 219 R N 0.574 120.790 120.500 -0.474 0.000 2.774 219 R HA 0.110 4.450 4.340 0.000 0.000 0.269 219 R C 0.179 176.369 176.300 -0.183 0.000 1.068 219 R CA -0.262 55.513 56.100 -0.541 0.000 1.180 219 R CB -0.604 29.125 30.300 -0.952 0.000 1.077 219 R HN 0.569 nan 8.270 nan 0.000 0.513 220 H N -1.486 117.454 119.070 -0.217 0.000 2.992 220 H HA -0.157 4.399 4.556 0.000 0.000 0.266 220 H C -1.047 174.191 175.328 -0.150 0.000 1.200 220 H CA 0.933 56.886 56.048 -0.158 0.000 1.135 220 H CB -1.261 28.444 29.762 -0.095 0.000 1.282 220 H HN 0.663 nan 8.280 nan 0.000 0.351 221 S N 0.419 116.025 115.700 -0.157 0.000 2.565 221 S HA 0.421 4.891 4.470 0.000 0.000 0.276 221 S C 0.392 174.922 174.600 -0.116 0.000 1.326 221 S CA 0.196 58.330 58.200 -0.110 0.000 1.045 221 S CB 1.354 64.495 63.200 -0.098 0.000 0.918 221 S HN 0.394 nan 8.310 nan 0.000 0.505 222 T N 3.384 117.899 114.554 -0.064 0.000 2.829 222 T HA 0.629 4.979 4.350 0.000 0.000 0.280 222 T C -0.970 173.783 174.700 0.089 0.000 0.999 222 T CA -0.540 61.509 62.100 -0.084 0.000 0.983 222 T CB 0.703 69.503 68.868 -0.113 0.000 0.968 222 T HN 0.608 nan 8.240 nan 0.000 0.446 223 Y N -0.396 119.903 120.300 -0.001 0.000 2.562 223 Y HA 0.752 5.302 4.550 0.000 0.000 0.345 223 Y C -0.891 175.067 175.900 0.097 0.000 1.045 223 Y CA -1.514 56.627 58.100 0.069 0.000 1.028 223 Y CB 1.150 39.683 38.460 0.122 0.000 1.297 223 Y HN 0.735 nan 8.280 nan 0.000 0.463 224 H N 2.518 121.723 119.070 0.225 0.000 2.466 224 H HA 0.557 5.113 4.556 0.000 0.000 0.338 224 H C -1.097 174.320 175.328 0.149 0.000 1.091 224 H CA -0.911 55.202 56.048 0.109 0.000 1.207 224 H CB 1.047 30.847 29.762 0.063 0.000 1.466 224 H HN 0.698 nan 8.280 nan 0.000 0.493 225 I N 5.265 125.628 120.570 -0.345 0.000 2.301 225 I HA 0.025 4.195 4.170 0.000 0.000 0.292 225 I C 0.415 176.451 176.117 -0.136 0.000 1.046 225 I CA -0.064 61.156 61.300 -0.133 0.000 1.282 225 I CB 1.098 39.045 38.000 -0.089 0.000 1.409 225 I HN 0.813 nan 8.210 nan 0.000 0.484 226 D N 3.682 124.091 120.400 0.014 0.000 2.240 226 D HA -0.002 4.639 4.640 0.000 0.000 0.206 226 D C 0.356 176.672 176.300 0.026 0.000 0.963 226 D CA 1.086 55.130 54.000 0.073 0.000 0.863 226 D CB 0.644 41.487 40.800 0.072 0.000 0.973 226 D HN 0.583 nan 8.370 nan 0.000 0.501 227 D N -0.977 119.421 120.400 -0.004 0.000 2.769 227 D HA 0.308 4.948 4.640 0.000 0.000 0.219 227 D C -1.605 174.699 176.300 0.007 0.000 1.245 227 D CA -0.414 53.589 54.000 0.005 0.000 0.801 227 D CB 1.575 42.379 40.800 0.006 0.000 1.598 227 D HN -0.265 nan 8.370 nan 0.000 0.485 228 M N 2.930 122.559 119.600 0.048 0.000 2.267 228 M HA 0.547 5.027 4.480 0.000 0.000 0.289 228 M C -0.779 175.664 176.300 0.238 0.000 1.043 228 M CA -0.635 54.736 55.300 0.118 0.000 0.928 228 M CB 2.478 35.150 32.600 0.120 0.000 1.613 228 M HN 0.434 nan 8.290 nan 0.000 0.450 229 R N 2.270 122.891 120.500 0.202 0.000 2.764 229 R HA 0.839 5.179 4.340 0.000 0.000 0.270 229 R C -1.751 174.497 176.300 -0.087 0.000 1.014 229 R CA -1.081 55.115 56.100 0.161 0.000 0.904 229 R CB 1.495 31.838 30.300 0.072 0.000 1.236 229 R HN 0.584 nan 8.270 nan 0.000 0.466 230 L N 1.291 122.359 121.223 -0.257 0.000 2.456 230 L HA 0.370 4.711 4.340 0.000 0.000 0.257 230 L C 0.754 177.529 176.870 -0.158 0.000 1.162 230 L CA -0.707 53.933 54.840 -0.332 0.000 0.808 230 L CB 1.392 43.216 42.059 -0.393 0.000 1.136 230 L HN 0.912 nan 8.230 nan 0.000 0.466 231 S N -0.557 115.061 115.700 -0.137 0.000 2.655 231 S HA 0.118 4.588 4.470 0.000 0.000 0.265 231 S C 1.155 175.717 174.600 -0.063 0.000 1.240 231 S CA -0.084 58.067 58.200 -0.081 0.000 0.986 231 S CB 1.437 64.597 63.200 -0.068 0.000 0.985 231 S HN 0.652 nan 8.310 nan 0.000 0.562 232 S N 1.169 116.844 115.700 -0.041 0.000 2.389 232 S HA -0.220 4.251 4.470 0.000 0.000 0.229 232 S C 0.540 175.120 174.600 -0.034 0.000 1.048 232 S CA 2.111 60.292 58.200 -0.030 0.000 1.117 232 S CB -1.536 61.651 63.200 -0.021 0.000 1.020 232 S HN 0.979 nan 8.310 nan 0.000 0.430 233 D N -0.571 119.807 120.400 -0.035 0.000 2.344 233 D HA 0.423 5.063 4.640 0.000 0.000 0.244 233 D C 0.531 176.797 176.300 -0.056 0.000 1.134 233 D CA 0.061 54.039 54.000 -0.037 0.000 0.930 233 D CB 0.521 41.303 40.800 -0.029 0.000 1.175 233 D HN 0.216 nan 8.370 nan 0.000 0.437 234 G N 0.079 108.844 108.800 -0.059 0.000 3.452 234 G HA2 0.003 3.963 3.960 0.000 0.000 0.258 234 G HA3 0.003 3.963 3.960 0.000 0.000 0.258 234 G C 0.458 175.304 174.900 -0.089 0.000 1.305 234 G CA -0.521 44.526 45.100 -0.089 0.000 1.514 234 G HN 0.424 nan 8.290 nan 0.000 0.593 235 K N -0.528 119.827 120.400 -0.075 0.000 2.358 235 K HA 0.195 4.515 4.320 0.000 0.000 0.200 235 K C 0.403 176.964 176.600 -0.066 0.000 1.030 235 K CA 0.175 56.427 56.287 -0.058 0.000 1.097 235 K CB 0.754 33.233 32.500 -0.036 0.000 0.862 235 K HN 0.324 nan 8.250 nan 0.000 0.534 236 Q N 0.388 120.130 119.800 -0.096 0.000 2.418 236 Q HA 0.457 4.797 4.340 0.000 0.000 0.282 236 Q C -1.331 174.580 176.000 -0.150 0.000 1.044 236 Q CA -0.594 55.150 55.803 -0.098 0.000 0.813 236 Q CB 2.766 31.461 28.738 -0.072 0.000 1.428 236 Q HN 0.033 nan 8.270 nan 0.000 0.402 237 I N 2.425 122.912 120.570 -0.138 0.000 2.404 237 I HA 0.451 4.621 4.170 0.000 0.000 0.293 237 I C -0.640 175.417 176.117 -0.100 0.000 0.992 237 I CA -0.690 60.521 61.300 -0.148 0.000 1.149 237 I CB 1.319 39.273 38.000 -0.077 0.000 1.315 237 I HN 0.406 nan 8.210 nan 0.000 0.446 238 I N 7.051 127.573 120.570 -0.079 0.000 2.378 238 I HA 0.432 4.602 4.170 0.000 0.000 0.291 238 I C -0.453 175.620 176.117 -0.073 0.000 0.992 238 I CA -0.400 60.852 61.300 -0.080 0.000 1.154 238 I CB 1.576 39.541 38.000 -0.058 0.000 1.315 238 I HN 0.355 nan 8.210 nan 0.000 0.448 239 I N 5.329 125.815 120.570 -0.141 0.000 2.406 239 I HA 0.307 4.477 4.170 0.000 0.000 0.290 239 I C -0.157 175.818 176.117 -0.236 0.000 0.999 239 I CA -0.282 60.924 61.300 -0.157 0.000 1.124 239 I CB 2.016 39.899 38.000 -0.195 0.000 1.289 239 I HN 0.489 nan 8.210 nan 0.000 0.441 240 T N 5.415 119.864 114.554 -0.175 0.000 2.829 240 T HA 0.743 5.093 4.350 0.000 0.000 0.282 240 T C -0.337 174.256 174.700 -0.177 0.000 0.990 240 T CA -0.524 61.452 62.100 -0.207 0.000 1.028 240 T CB 1.482 70.275 68.868 -0.126 0.000 0.951 240 T HN 0.688 nan 8.240 nan 0.000 0.460 241 A N 2.417 125.104 122.820 -0.222 0.000 2.459 241 A HA 0.663 4.983 4.320 0.000 0.000 0.296 241 A C -0.132 177.462 177.584 0.018 0.000 1.039 241 A CA -0.845 51.160 52.037 -0.052 0.000 0.698 241 A CB 1.255 20.245 19.000 -0.016 0.000 1.261 241 A HN 0.646 nan 8.150 nan 0.000 0.405 242 T N 2.824 117.441 114.554 0.104 0.000 2.780 242 T HA 0.433 4.783 4.350 0.000 0.000 0.294 242 T C 0.165 174.967 174.700 0.169 0.000 0.949 242 T CA 0.109 62.257 62.100 0.079 0.000 1.074 242 T CB 0.416 69.327 68.868 0.072 0.000 0.910 242 T HN 0.630 nan 8.240 nan 0.000 0.501 243 M N 4.092 123.760 119.600 0.113 0.000 2.235 243 M HA 0.374 4.854 4.480 0.000 0.000 0.351 243 M C 0.643 176.996 176.300 0.089 0.000 1.178 243 M CA 0.062 55.426 55.300 0.106 0.000 1.143 243 M CB 0.591 33.192 32.600 0.002 0.000 1.530 243 M HN 0.558 nan 8.290 nan 0.000 0.461 244 M N 1.796 121.446 119.600 0.084 0.000 2.838 244 M HA 0.485 4.966 4.480 0.000 0.000 0.251 244 M C 0.880 177.199 176.300 0.032 0.000 1.393 244 M CA 0.724 56.059 55.300 0.059 0.000 1.196 244 M CB 0.125 32.760 32.600 0.058 0.000 1.276 244 M HN 0.832 nan 8.290 nan 0.000 0.541 245 G N 0.045 108.853 108.800 0.013 0.000 2.315 245 G HA2 -0.096 3.864 3.960 0.000 0.000 0.296 245 G HA3 -0.096 3.864 3.960 0.000 0.000 0.296 245 G C -0.006 174.886 174.900 -0.013 0.000 1.289 245 G CA -0.138 44.957 45.100 -0.008 0.000 0.996 245 G HN -0.004 nan 8.290 nan 0.000 0.487 246 T N 0.488 115.037 114.554 -0.008 0.000 2.867 246 T HA 0.452 4.802 4.350 0.000 0.000 0.268 246 T C 1.035 175.797 174.700 0.103 0.000 1.057 246 T CA 2.934 65.046 62.100 0.020 0.000 1.136 246 T CB -0.434 68.431 68.868 -0.005 0.000 0.874 246 T HN 1.997 nan 8.240 nan 0.000 0.466 247 A N 0.000 122.862 122.820 0.071 0.000 2.254 247 A HA 0.000 4.320 4.320 0.000 0.000 0.244 247 A CA 0.000 nan 52.037 nan 0.000 0.836 247 A CB 0.000 19.000 19.000 0.000 0.000 0.831 247 A HN 0.000 nan 8.150 nan 0.000 0.486