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 2c8a_1_C DATA FIRST_RESID 45 DATA SEQUENCE TYQEFTNIDQ AKAWGNAQYK KYGLSKSEKE AIVSYTKSAS EINGKLRQNK DATA SEQUENCE GVINGFPSNL IKQVELLDKS FNKMKTPENI MLFRGDDPAY LGTEFQNTLL DATA SEQUENCE NSNGTINKTA FEKAKAKFLN KDRLEYGYIS TSLMNVSQFA GRPIITKFKV DATA SEQUENCE AKGSKAGYID PISAFAGQLE MLLPRHSTYH IDDMRLSSDG KQIIITATMM DATA SEQUENCE GTAINPK 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 45 T HA 0.000 nan 4.350 nan 0.000 0.228 45 T C 0.000 174.556 174.700 -0.241 0.000 1.109 45 T CA 0.000 62.062 62.100 -0.064 0.000 1.349 45 T CB 0.000 68.818 68.868 -0.084 0.000 0.612 46 Y N 1.566 121.836 120.300 -0.050 0.000 2.350 46 Y HA 0.624 5.175 4.550 0.002 0.000 0.338 46 Y C 0.414 176.247 175.900 -0.111 0.000 0.961 46 Y CA -0.929 57.132 58.100 -0.067 0.000 1.100 46 Y CB 2.097 40.523 38.460 -0.057 0.000 1.179 46 Y HN 0.792 nan 8.280 nan 0.000 0.454 47 Q N 3.035 122.798 119.800 -0.063 0.000 2.274 47 Q HA 0.059 4.401 4.340 0.003 0.000 0.280 47 Q C -0.770 175.095 176.000 -0.223 0.000 1.047 47 Q CA 0.357 56.020 55.803 -0.233 0.000 0.907 47 Q CB 0.521 29.006 28.738 -0.423 0.000 1.171 47 Q HN 0.691 nan 8.270 nan 0.000 0.381 48 E N 4.599 124.676 120.200 -0.205 0.000 2.185 48 E HA 0.252 4.604 4.350 0.003 0.000 0.261 48 E C -1.186 175.328 176.600 -0.143 0.000 0.879 48 E CA -0.738 55.625 56.400 -0.062 0.000 0.756 48 E CB 0.549 30.295 29.700 0.077 0.000 1.152 48 E HN 0.590 nan 8.360 nan 0.000 0.416 49 F N 1.966 121.920 119.950 0.006 0.000 2.518 49 F HA 0.037 4.566 4.527 0.003 0.000 0.359 49 F C 1.923 177.722 175.800 -0.003 0.000 1.118 49 F CA 0.527 58.512 58.000 -0.025 0.000 1.287 49 F CB 1.255 40.229 39.000 -0.043 0.000 1.132 49 F HN 0.515 nan 8.300 nan 0.000 0.587 50 T N -1.676 112.974 114.554 0.160 0.000 3.023 50 T HA 0.235 4.586 4.350 0.003 0.000 0.253 50 T C -0.230 174.512 174.700 0.070 0.000 1.038 50 T CA -0.026 62.121 62.100 0.078 0.000 0.962 50 T CB -0.722 68.170 68.868 0.041 0.000 1.018 50 T HN 0.654 nan 8.240 nan 0.000 0.521 51 N N -0.869 117.896 118.700 0.108 0.000 2.504 51 N HA 0.451 5.193 4.740 0.003 0.000 0.268 51 N C 0.140 175.684 175.510 0.056 0.000 1.184 51 N CA -0.981 52.108 53.050 0.065 0.000 0.875 51 N CB 0.708 39.228 38.487 0.056 0.000 1.630 51 N HN -0.101 nan 8.380 nan 0.000 0.486 52 I N 0.076 120.661 120.570 0.024 0.000 2.226 52 I HA -0.219 3.953 4.170 0.003 0.000 0.245 52 I C 1.052 177.171 176.117 0.003 0.000 1.100 52 I CA 1.198 62.503 61.300 0.008 0.000 1.374 52 I CB -0.212 37.793 38.000 0.008 0.000 1.057 52 I HN 0.643 nan 8.210 nan 0.000 0.413 53 D N 0.630 121.041 120.400 0.017 0.000 2.116 53 D HA -0.222 4.419 4.640 0.003 0.000 0.193 53 D C 2.260 178.573 176.300 0.021 0.000 0.998 53 D CA 1.404 55.416 54.000 0.020 0.000 0.836 53 D CB -0.279 40.536 40.800 0.026 0.000 0.951 53 D HN 0.436 nan 8.370 nan 0.000 0.449 54 Q N -0.147 119.683 119.800 0.050 0.000 2.172 54 Q HA 0.042 4.383 4.340 0.003 0.000 0.200 54 Q C 2.179 178.159 176.000 -0.033 0.000 0.964 54 Q CA 1.007 56.871 55.803 0.101 0.000 0.855 54 Q CB -0.003 28.863 28.738 0.213 0.000 0.918 54 Q HN 0.210 nan 8.270 nan 0.000 0.444 55 A N 1.666 124.329 122.820 -0.262 0.000 1.902 55 A HA -0.219 4.102 4.320 0.003 0.000 0.217 55 A C 2.016 179.379 177.584 -0.369 0.000 1.181 55 A CA 1.545 53.097 52.037 -0.808 0.000 0.623 55 A CB -0.382 18.288 19.000 -0.551 0.000 0.818 55 A HN 0.174 nan 8.150 nan 0.000 0.443 56 K N -0.385 119.933 120.400 -0.136 0.000 2.057 56 K HA -0.076 4.246 4.320 0.003 0.000 0.207 56 K C 2.160 178.691 176.600 -0.115 0.000 1.049 56 K CA 1.146 57.407 56.287 -0.044 0.000 0.931 56 K CB -0.296 32.227 32.500 0.037 0.000 0.714 56 K HN 0.376 nan 8.250 nan 0.000 0.440 57 A N 0.415 123.201 122.820 -0.057 0.000 1.898 57 A HA -0.189 4.133 4.320 0.003 0.000 0.216 57 A C 1.902 179.461 177.584 -0.041 0.000 1.181 57 A CA 1.344 53.364 52.037 -0.028 0.000 0.620 57 A CB -1.029 17.990 19.000 0.031 0.000 0.819 57 A HN 0.702 nan 8.150 nan 0.000 0.442 58 W N 0.755 121.929 121.300 -0.210 0.000 2.358 58 W HA -0.065 4.597 4.660 0.003 0.000 0.303 58 W C 2.198 178.504 176.519 -0.355 0.000 1.208 58 W CA 2.048 59.288 57.345 -0.176 0.000 1.274 58 W CB -0.427 28.997 29.460 -0.060 0.000 1.138 58 W HN 0.262 nan 8.180 nan 0.000 0.515 59 G N 0.418 108.919 108.800 -0.498 0.000 2.421 59 G HA2 -0.329 3.632 3.960 0.003 0.000 0.216 59 G HA3 -0.329 3.632 3.960 0.003 0.000 0.216 59 G C 1.433 175.747 174.900 -0.975 0.000 1.171 59 G CA 1.263 45.497 45.100 -1.443 0.000 0.775 59 G HN 0.232 nan 8.290 nan 0.000 0.543 60 N N 1.333 119.711 118.700 -0.537 0.000 2.149 60 N HA -0.093 4.648 4.740 0.003 0.000 0.188 60 N C 2.440 177.834 175.510 -0.194 0.000 1.019 60 N CA 1.293 54.245 53.050 -0.163 0.000 0.857 60 N CB -0.494 37.952 38.487 -0.067 0.000 0.997 60 N HN 0.323 nan 8.380 nan 0.000 0.426 61 A N 1.087 123.734 122.820 -0.288 0.000 1.933 61 A HA -0.139 4.183 4.320 0.003 0.000 0.218 61 A C 2.134 179.478 177.584 -0.400 0.000 1.175 61 A CA 1.111 52.974 52.037 -0.290 0.000 0.628 61 A CB -0.265 18.572 19.000 -0.271 0.000 0.814 61 A HN 0.146 nan 8.150 nan 0.000 0.444 62 Q N -1.410 118.040 119.800 -0.583 0.000 2.046 62 Q HA -0.165 4.177 4.340 0.003 0.000 0.200 62 Q C 1.931 177.406 176.000 -0.876 0.000 0.975 62 Q CA 1.782 57.215 55.803 -0.616 0.000 0.836 62 Q CB -0.892 27.460 28.738 -0.642 0.000 0.896 62 Q HN 0.835 nan 8.270 nan 0.000 0.428 63 Y N 1.991 121.756 120.300 -0.891 0.000 2.256 63 Y HA -0.205 4.347 4.550 0.002 0.000 0.288 63 Y C 1.633 177.132 175.900 -0.668 0.000 1.155 63 Y CA 1.418 58.895 58.100 -1.039 0.000 1.203 63 Y CB 0.127 38.396 38.460 -0.319 0.000 0.980 63 Y HN -0.081 nan 8.280 nan 0.000 0.530 64 K N 0.770 120.870 120.400 -0.499 0.000 2.362 64 K HA -0.081 4.241 4.320 0.003 0.000 0.200 64 K C 1.596 177.985 176.600 -0.351 0.000 1.046 64 K CA 1.130 57.190 56.287 -0.378 0.000 0.952 64 K CB -0.184 32.206 32.500 -0.183 0.000 0.753 64 K HN 0.472 nan 8.250 nan 0.000 0.466 65 K N -0.619 119.556 120.400 -0.375 0.000 2.365 65 K HA -0.002 4.319 4.320 0.003 0.000 0.197 65 K C 1.586 178.149 176.600 -0.062 0.000 1.042 65 K CA 0.412 56.588 56.287 -0.186 0.000 0.987 65 K CB 0.004 32.435 32.500 -0.115 0.000 0.779 65 K HN 0.006 nan 8.250 nan 0.000 0.484 66 Y N 0.882 121.028 120.300 -0.257 0.000 2.163 66 Y HA -0.000 4.551 4.550 0.002 0.000 0.288 66 Y C 1.832 177.619 175.900 -0.188 0.000 1.136 66 Y CA 0.784 58.754 58.100 -0.217 0.000 1.147 66 Y CB -1.001 37.302 38.460 -0.263 0.000 0.987 66 Y HN 0.247 nan 8.280 nan 0.000 0.509 67 G N 0.827 109.583 108.800 -0.073 0.000 2.295 67 G HA2 -0.284 3.677 3.960 0.003 0.000 0.287 67 G HA3 -0.284 3.677 3.960 0.003 0.000 0.287 67 G C -0.044 174.833 174.900 -0.038 0.000 1.055 67 G CA 0.161 45.220 45.100 -0.068 0.000 0.922 67 G HN 0.265 nan 8.290 nan 0.000 0.503 68 L N 0.677 121.883 121.223 -0.029 0.000 2.461 68 L HA 0.376 4.717 4.340 0.003 0.000 0.272 68 L C 1.588 178.455 176.870 -0.004 0.000 1.197 68 L CA 0.232 55.065 54.840 -0.011 0.000 0.836 68 L CB 0.697 42.773 42.059 0.027 0.000 1.105 68 L HN 0.556 nan 8.230 nan 0.000 0.477 69 S N 1.435 117.130 115.700 -0.007 0.000 2.614 69 S HA 0.124 4.596 4.470 0.003 0.000 0.265 69 S C 0.880 175.486 174.600 0.010 0.000 1.303 69 S CA -0.607 57.593 58.200 -0.000 0.000 1.000 69 S CB 1.364 64.562 63.200 -0.004 0.000 0.935 69 S HN 0.715 nan 8.310 nan 0.000 0.551 70 K N 0.831 121.238 120.400 0.013 0.000 2.044 70 K HA -0.174 4.148 4.320 0.003 0.000 0.210 70 K C 2.226 178.836 176.600 0.016 0.000 1.049 70 K CA 1.986 58.284 56.287 0.018 0.000 0.927 70 K CB -0.679 31.830 32.500 0.015 0.000 0.713 70 K HN 0.793 nan 8.250 nan 0.000 0.443 71 S N 0.016 115.723 115.700 0.012 0.000 2.402 71 S HA -0.117 4.354 4.470 0.003 0.000 0.229 71 S C 1.744 176.347 174.600 0.006 0.000 1.021 71 S CA 1.040 59.247 58.200 0.012 0.000 0.974 71 S CB -0.180 63.027 63.200 0.012 0.000 0.800 71 S HN 0.402 nan 8.310 nan 0.000 0.484 72 E N 1.543 121.741 120.200 -0.005 0.000 2.072 72 E HA -0.073 4.278 4.350 0.003 0.000 0.191 72 E C 2.180 178.766 176.600 -0.024 0.000 0.985 72 E CA 1.104 57.487 56.400 -0.028 0.000 0.801 72 E CB -0.089 29.584 29.700 -0.046 0.000 0.750 72 E HN 0.567 nan 8.360 nan 0.000 0.452 73 K N 0.763 121.167 120.400 0.006 0.000 2.057 73 K HA -0.169 4.153 4.320 0.003 0.000 0.207 73 K C 2.063 178.676 176.600 0.021 0.000 1.049 73 K CA 1.280 57.582 56.287 0.026 0.000 0.931 73 K CB -0.034 32.497 32.500 0.052 0.000 0.714 73 K HN 0.093 nan 8.250 nan 0.000 0.440 74 E N 0.393 120.607 120.200 0.023 0.000 2.110 74 E HA -0.176 4.176 4.350 0.003 0.000 0.193 74 E C 1.976 178.597 176.600 0.035 0.000 0.988 74 E CA 1.006 57.425 56.400 0.032 0.000 0.804 74 E CB -0.054 29.665 29.700 0.030 0.000 0.745 74 E HN 0.344 nan 8.360 nan 0.000 0.458 75 A N 0.851 123.683 122.820 0.019 0.000 1.898 75 A HA -0.154 4.167 4.320 0.003 0.000 0.216 75 A C 2.130 179.724 177.584 0.016 0.000 1.181 75 A CA 1.012 53.060 52.037 0.018 0.000 0.620 75 A CB -0.466 18.532 19.000 -0.003 0.000 0.819 75 A HN 0.142 nan 8.150 nan 0.000 0.442 76 I N -0.568 119.995 120.570 -0.012 0.000 2.315 76 I HA -0.188 3.983 4.170 0.003 0.000 0.248 76 I C 2.322 178.491 176.117 0.086 0.000 1.117 76 I CA 0.832 62.129 61.300 -0.005 0.000 1.404 76 I CB -0.268 37.700 38.000 -0.054 0.000 1.071 76 I HN 0.138 nan 8.210 nan 0.000 0.419 77 V N 0.263 120.224 119.914 0.078 0.000 2.287 77 V HA -0.308 3.814 4.120 0.003 0.000 0.248 77 V C 2.543 178.725 176.094 0.148 0.000 1.053 77 V CA 2.321 64.698 62.300 0.129 0.000 1.027 77 V CB -0.629 31.260 31.823 0.110 0.000 0.646 77 V HN 0.396 nan 8.190 nan 0.000 0.447 78 S N -1.264 114.498 115.700 0.103 0.000 2.383 78 S HA -0.252 4.219 4.470 0.003 0.000 0.229 78 S C 1.822 176.458 174.600 0.061 0.000 1.030 78 S CA 2.006 60.249 58.200 0.071 0.000 1.002 78 S CB -0.499 62.739 63.200 0.062 0.000 0.829 78 S HN 0.717 nan 8.310 nan 0.000 0.467 79 Y N 2.961 123.246 120.300 -0.025 0.000 2.145 79 Y HA -0.233 4.319 4.550 0.002 0.000 0.286 79 Y C 2.772 178.666 175.900 -0.011 0.000 1.145 79 Y CA 1.985 60.056 58.100 -0.048 0.000 1.148 79 Y CB -1.034 37.337 38.460 -0.149 0.000 0.981 79 Y HN 0.395 nan 8.280 nan 0.000 0.507 80 T N -1.989 112.587 114.554 0.037 0.000 2.881 80 T HA -0.176 4.175 4.350 0.003 0.000 0.270 80 T C 1.726 176.372 174.700 -0.089 0.000 1.068 80 T CA 1.681 63.780 62.100 -0.001 0.000 1.131 80 T CB -0.348 68.633 68.868 0.188 0.000 0.871 80 T HN 0.359 nan 8.240 nan 0.000 0.479 81 K N 1.010 121.345 120.400 -0.108 0.000 2.167 81 K HA 0.125 4.446 4.320 0.003 0.000 0.203 81 K C 0.957 177.420 176.600 -0.228 0.000 1.052 81 K CA 1.030 57.161 56.287 -0.259 0.000 0.956 81 K CB 0.233 32.584 32.500 -0.249 0.000 0.735 81 K HN 0.279 nan 8.250 nan 0.000 0.451 82 S N -0.193 115.379 115.700 -0.213 0.000 2.901 82 S HA 0.272 4.743 4.470 0.003 0.000 0.248 82 S C 0.588 175.038 174.600 -0.251 0.000 1.021 82 S CA -0.292 57.796 58.200 -0.188 0.000 1.090 82 S CB 1.251 64.378 63.200 -0.123 0.000 1.039 82 S HN 0.266 nan 8.310 nan 0.000 0.514 83 A N 1.824 124.394 122.820 -0.416 0.000 1.883 83 A HA -0.079 4.242 4.320 0.003 0.000 0.217 83 A C 2.207 179.665 177.584 -0.210 0.000 1.186 83 A CA 2.105 53.767 52.037 -0.625 0.000 0.624 83 A CB -0.858 17.674 19.000 -0.781 0.000 0.822 83 A HN 0.484 nan 8.150 nan 0.000 0.444 84 S N -0.781 114.843 115.700 -0.126 0.000 2.370 84 S HA -0.198 4.273 4.470 0.003 0.000 0.226 84 S C 1.994 176.584 174.600 -0.017 0.000 1.033 84 S CA 1.485 59.663 58.200 -0.035 0.000 1.011 84 S CB -0.295 62.890 63.200 -0.025 0.000 0.852 84 S HN 0.725 nan 8.310 nan 0.000 0.457 85 E N 0.646 120.817 120.200 -0.049 0.000 2.072 85 E HA -0.090 4.261 4.350 0.003 0.000 0.191 85 E C 2.009 178.584 176.600 -0.043 0.000 0.985 85 E CA 0.873 57.244 56.400 -0.049 0.000 0.801 85 E CB -0.125 29.531 29.700 -0.073 0.000 0.750 85 E HN 0.478 nan 8.360 nan 0.000 0.452 86 I N 1.507 122.068 120.570 -0.014 0.000 2.202 86 I HA -0.268 3.904 4.170 0.003 0.000 0.242 86 I C 2.076 178.291 176.117 0.164 0.000 1.091 86 I CA 0.832 62.169 61.300 0.062 0.000 1.368 86 I CB -0.310 37.802 38.000 0.187 0.000 1.058 86 I HN 0.101 nan 8.210 nan 0.000 0.410 87 N N 1.121 119.943 118.700 0.204 0.000 2.244 87 N HA -0.102 4.640 4.740 0.003 0.000 0.183 87 N C 1.891 177.499 175.510 0.163 0.000 1.016 87 N CA 1.472 54.663 53.050 0.236 0.000 0.866 87 N CB -0.688 37.947 38.487 0.247 0.000 0.980 87 N HN 0.412 nan 8.380 nan 0.000 0.430 88 G N 1.244 110.104 108.800 0.100 0.000 2.418 88 G HA2 -0.226 3.736 3.960 0.003 0.000 0.217 88 G HA3 -0.226 3.736 3.960 0.003 0.000 0.217 88 G C 1.622 176.561 174.900 0.065 0.000 1.158 88 G CA 0.597 45.742 45.100 0.075 0.000 0.771 88 G HN 0.301 nan 8.290 nan 0.000 0.545 89 K N -0.284 120.128 120.400 0.020 0.000 2.097 89 K HA 0.125 4.446 4.320 0.003 0.000 0.205 89 K C 2.475 179.209 176.600 0.224 0.000 1.050 89 K CA 0.531 56.811 56.287 -0.012 0.000 0.938 89 K CB -0.208 32.053 32.500 -0.399 0.000 0.718 89 K HN 0.258 nan 8.250 nan 0.000 0.442 90 L N 0.328 121.717 121.223 0.277 0.000 2.093 90 L HA -0.144 4.197 4.340 0.003 0.000 0.208 90 L C 2.394 179.358 176.870 0.156 0.000 1.085 90 L CA 1.168 56.198 54.840 0.317 0.000 0.755 90 L CB -0.206 42.026 42.059 0.290 0.000 0.904 90 L HN 0.101 nan 8.230 nan 0.000 0.435 91 R N -0.574 120.025 120.500 0.164 0.000 2.075 91 R HA -0.176 4.166 4.340 0.003 0.000 0.232 91 R C 2.273 178.573 176.300 0.000 0.000 1.126 91 R CA 1.172 57.359 56.100 0.146 0.000 0.963 91 R CB -0.259 30.157 30.300 0.193 0.000 0.858 91 R HN 0.338 nan 8.270 nan 0.000 0.435 92 Q N 0.482 120.305 119.800 0.039 0.000 2.224 92 Q HA -0.107 4.235 4.340 0.003 0.000 0.203 92 Q C 0.439 176.426 176.000 -0.021 0.000 0.970 92 Q CA 1.455 57.269 55.803 0.019 0.000 0.865 92 Q CB 0.209 28.974 28.738 0.045 0.000 0.922 92 Q HN 0.308 nan 8.270 nan 0.000 0.445 93 N N -0.623 118.063 118.700 -0.023 0.000 2.203 93 N HA 0.083 4.825 4.740 0.003 0.000 0.207 93 N C -1.006 174.369 175.510 -0.225 0.000 1.130 93 N CA -0.071 52.944 53.050 -0.058 0.000 0.861 93 N CB 0.834 39.359 38.487 0.063 0.000 1.005 93 N HN -0.022 nan 8.380 nan 0.000 0.507 94 K N -0.100 119.993 120.400 -0.511 0.000 3.077 94 K HA -0.197 4.125 4.320 0.003 0.000 0.264 94 K C 0.914 177.218 176.600 -0.495 0.000 1.008 94 K CA 0.759 56.370 56.287 -1.128 0.000 0.740 94 K CB -2.000 30.099 32.500 -0.668 0.000 1.273 94 K HN 0.411 nan 8.250 nan 0.000 0.477 95 G N -2.228 106.455 108.800 -0.196 0.000 2.179 95 G HA2 -0.323 3.638 3.960 0.003 0.000 0.260 95 G HA3 -0.323 3.638 3.960 0.003 0.000 0.260 95 G C 0.161 174.996 174.900 -0.108 0.000 0.977 95 G CA -0.023 45.114 45.100 0.061 0.000 0.641 95 G HN 0.401 nan 8.290 nan 0.000 0.533 96 V N 2.219 122.027 119.914 -0.177 0.000 2.389 96 V HA 0.432 4.553 4.120 0.003 0.000 0.264 96 V C 1.617 177.426 176.094 -0.475 0.000 1.049 96 V CA 0.418 62.575 62.300 -0.238 0.000 0.932 96 V CB 0.918 32.642 31.823 -0.166 0.000 1.011 96 V HN 0.552 nan 8.190 nan 0.000 0.475 97 I N 1.219 121.447 120.570 -0.570 0.000 3.956 97 I HA 0.328 4.499 4.170 0.003 0.000 0.333 97 I C 0.655 176.408 176.117 -0.607 0.000 1.302 97 I CA -0.007 60.659 61.300 -1.058 0.000 1.122 97 I CB -0.070 37.530 38.000 -0.667 0.000 1.013 97 I HN 0.457 nan 8.210 nan 0.000 0.405 98 N N 2.490 120.998 118.700 -0.318 0.000 2.421 98 N HA 0.441 5.183 4.740 0.003 0.000 0.260 98 N C 0.774 176.224 175.510 -0.100 0.000 1.173 98 N CA 0.872 53.831 53.050 -0.152 0.000 0.960 98 N CB 0.795 39.221 38.487 -0.102 0.000 1.273 98 N HN 0.589 nan 8.380 nan 0.000 0.497 99 G N 1.766 110.552 108.800 -0.022 0.000 3.110 99 G HA2 -0.178 3.783 3.960 0.003 0.000 0.205 99 G HA3 -0.178 3.783 3.960 0.003 0.000 0.205 99 G C 0.112 175.160 174.900 0.246 0.000 1.019 99 G CA -0.687 44.460 45.100 0.078 0.000 0.826 99 G HN 0.407 nan 8.290 nan 0.000 0.481 100 F N 2.265 122.225 119.950 0.018 0.000 2.535 100 F HA 0.331 4.859 4.527 0.002 0.000 0.332 100 F C -1.155 174.660 175.800 0.024 0.000 1.208 100 F CA -1.715 56.301 58.000 0.026 0.000 1.330 100 F CB 0.204 39.227 39.000 0.039 0.000 1.167 100 F HN -0.085 nan 8.300 nan 0.000 0.597 101 P HA -0.102 nan 4.420 nan 0.000 0.266 101 P C 0.353 177.729 177.300 0.125 0.000 1.186 101 P CA 0.389 63.557 63.100 0.114 0.000 0.767 101 P CB 0.680 32.416 31.700 0.061 0.000 0.820 102 S N 2.359 118.110 115.700 0.085 0.000 2.383 102 S HA -0.211 4.261 4.470 0.003 0.000 0.229 102 S C 1.758 176.403 174.600 0.075 0.000 1.030 102 S CA 1.558 59.802 58.200 0.073 0.000 1.002 102 S CB -0.641 62.589 63.200 0.050 0.000 0.829 102 S HN 0.425 nan 8.310 nan 0.000 0.467 103 N N 0.745 119.486 118.700 0.069 0.000 2.188 103 N HA -0.053 4.688 4.740 0.003 0.000 0.184 103 N C 1.690 177.251 175.510 0.085 0.000 1.018 103 N CA 1.161 54.249 53.050 0.063 0.000 0.858 103 N CB -0.398 38.117 38.487 0.047 0.000 0.989 103 N HN 0.405 nan 8.380 nan 0.000 0.426 104 L N 1.244 122.533 121.223 0.110 0.000 2.156 104 L HA 0.102 4.444 4.340 0.003 0.000 0.208 104 L C 2.000 178.999 176.870 0.216 0.000 1.095 104 L CA 0.880 55.813 54.840 0.155 0.000 0.770 104 L CB -0.365 41.782 42.059 0.147 0.000 0.914 104 L HN 0.098 nan 8.230 nan 0.000 0.439 105 I N -0.501 120.187 120.570 0.197 0.000 2.226 105 I HA -0.324 3.847 4.170 0.003 0.000 0.245 105 I C 2.533 178.718 176.117 0.112 0.000 1.100 105 I CA 1.477 62.868 61.300 0.151 0.000 1.374 105 I CB -0.361 37.695 38.000 0.093 0.000 1.057 105 I HN 0.281 nan 8.210 nan 0.000 0.413 106 K N 0.729 121.184 120.400 0.092 0.000 2.057 106 K HA -0.230 4.092 4.320 0.003 0.000 0.207 106 K C 2.158 178.806 176.600 0.080 0.000 1.049 106 K CA 1.520 57.850 56.287 0.071 0.000 0.931 106 K CB -0.007 32.527 32.500 0.056 0.000 0.714 106 K HN 0.353 nan 8.250 nan 0.000 0.440 107 Q N -0.053 119.805 119.800 0.096 0.000 2.046 107 Q HA -0.122 4.220 4.340 0.003 0.000 0.200 107 Q C 2.111 178.184 176.000 0.121 0.000 0.975 107 Q CA 1.492 57.351 55.803 0.094 0.000 0.836 107 Q CB 0.086 28.883 28.738 0.100 0.000 0.896 107 Q HN 0.132 nan 8.270 nan 0.000 0.428 108 V N 1.251 121.275 119.914 0.184 0.000 2.343 108 V HA -0.260 3.861 4.120 0.003 0.000 0.247 108 V C 1.850 178.068 176.094 0.206 0.000 1.051 108 V CA 1.910 64.368 62.300 0.263 0.000 1.036 108 V CB -0.408 31.604 31.823 0.315 0.000 0.654 108 V HN 0.366 nan 8.190 nan 0.000 0.451 109 E N -0.258 120.022 120.200 0.133 0.000 2.106 109 E HA -0.150 4.201 4.350 0.003 0.000 0.192 109 E C 2.224 178.874 176.600 0.083 0.000 0.984 109 E CA 0.972 57.429 56.400 0.096 0.000 0.806 109 E CB -0.131 29.606 29.700 0.061 0.000 0.750 109 E HN 0.496 nan 8.360 nan 0.000 0.458 110 L N 0.443 121.706 121.223 0.067 0.000 2.056 110 L HA -0.179 4.163 4.340 0.003 0.000 0.207 110 L C 2.408 179.287 176.870 0.014 0.000 1.078 110 L CA 0.403 55.263 54.840 0.033 0.000 0.749 110 L CB -0.224 41.847 42.059 0.020 0.000 0.901 110 L HN 0.184 nan 8.230 nan 0.000 0.433 111 L N -0.127 121.115 121.223 0.032 0.000 2.017 111 L HA -0.221 4.121 4.340 0.003 0.000 0.208 111 L C 2.079 179.036 176.870 0.145 0.000 1.073 111 L CA 1.868 56.692 54.840 -0.025 0.000 0.745 111 L CB -0.773 41.236 42.059 -0.085 0.000 0.894 111 L HN 0.221 nan 8.230 nan 0.000 0.432 112 D N -0.401 120.174 120.400 0.291 0.000 2.104 112 D HA -0.239 4.403 4.640 0.003 0.000 0.194 112 D C 2.150 178.613 176.300 0.272 0.000 0.994 112 D CA 1.373 55.590 54.000 0.360 0.000 0.830 112 D CB -0.079 40.850 40.800 0.215 0.000 0.959 112 D HN 0.334 nan 8.370 nan 0.000 0.452 113 K N 0.642 121.122 120.400 0.134 0.000 2.217 113 K HA -0.078 4.244 4.320 0.003 0.000 0.202 113 K C 2.041 178.657 176.600 0.028 0.000 1.051 113 K CA 0.976 57.309 56.287 0.076 0.000 0.952 113 K CB 0.115 32.639 32.500 0.041 0.000 0.736 113 K HN 0.098 nan 8.250 nan 0.000 0.453 114 S N -0.147 115.521 115.700 -0.054 0.000 2.419 114 S HA -0.128 4.344 4.470 0.003 0.000 0.233 114 S C 1.621 176.059 174.600 -0.270 0.000 1.016 114 S CA 0.720 58.799 58.200 -0.202 0.000 0.974 114 S CB -0.534 62.471 63.200 -0.326 0.000 0.786 114 S HN 0.243 nan 8.310 nan 0.000 0.492 115 F N 2.772 122.683 119.950 -0.066 0.000 2.451 115 F HA 0.125 4.654 4.527 0.003 0.000 0.299 115 F C 2.088 177.845 175.800 -0.073 0.000 1.101 115 F CA 0.385 58.336 58.000 -0.081 0.000 1.436 115 F CB -0.709 38.272 39.000 -0.033 0.000 1.074 115 F HN 0.196 nan 8.300 nan 0.000 0.553 116 N N 0.503 119.258 118.700 0.093 0.000 2.348 116 N HA -0.148 4.594 4.740 0.003 0.000 0.185 116 N C 1.355 176.866 175.510 0.002 0.000 1.019 116 N CA 1.088 54.166 53.050 0.046 0.000 0.880 116 N CB -0.262 38.243 38.487 0.031 0.000 0.965 116 N HN 0.341 nan 8.380 nan 0.000 0.437 117 K N -0.554 119.810 120.400 -0.060 0.000 2.367 117 K HA 0.268 4.589 4.320 0.003 0.000 0.194 117 K C 0.085 176.570 176.600 -0.192 0.000 1.027 117 K CA 0.240 56.472 56.287 -0.092 0.000 1.075 117 K CB 0.507 32.941 32.500 -0.110 0.000 0.845 117 K HN 0.098 nan 8.250 nan 0.000 0.529 118 M N 2.238 121.686 119.600 -0.253 0.000 1.987 118 M HA 0.265 4.746 4.480 0.003 0.000 0.298 118 M C -1.129 175.148 176.300 -0.038 0.000 0.892 118 M CA -0.471 54.568 55.300 -0.436 0.000 0.885 118 M CB 1.229 33.396 32.600 -0.723 0.000 1.469 118 M HN -0.258 nan 8.290 nan 0.000 0.389 119 K N 1.234 121.670 120.400 0.061 0.000 2.316 119 K HA 0.463 4.785 4.320 0.003 0.000 0.251 119 K C -0.268 176.435 176.600 0.171 0.000 0.934 119 K CA -0.639 55.720 56.287 0.119 0.000 0.802 119 K CB 2.436 34.991 32.500 0.092 0.000 1.171 119 K HN 0.378 nan 8.250 nan 0.000 0.426 120 T N 2.870 117.549 114.554 0.208 0.000 2.901 120 T HA 0.143 4.495 4.350 0.003 0.000 0.301 120 T C -1.503 173.333 174.700 0.226 0.000 1.012 120 T CA -1.259 61.013 62.100 0.288 0.000 1.135 120 T CB 0.409 69.486 68.868 0.349 0.000 0.936 120 T HN 0.286 nan 8.240 nan 0.000 0.539 121 P HA 0.131 nan 4.420 nan 0.000 0.249 121 P C -0.102 177.308 177.300 0.183 0.000 1.229 121 P CA 0.407 63.614 63.100 0.178 0.000 0.788 121 P CB 0.124 31.912 31.700 0.147 0.000 1.072 122 E N -1.533 118.804 120.200 0.229 0.000 2.437 122 E HA 0.297 4.648 4.350 0.003 0.000 0.280 122 E C -1.071 175.582 176.600 0.088 0.000 1.044 122 E CA -1.076 55.401 56.400 0.128 0.000 0.826 122 E CB 0.031 29.807 29.700 0.126 0.000 1.358 122 E HN -0.322 nan 8.360 nan 0.000 0.459 123 N N 1.210 119.881 118.700 -0.049 0.000 2.411 123 N HA 0.220 4.961 4.740 0.003 0.000 0.261 123 N C -0.296 175.222 175.510 0.014 0.000 1.248 123 N CA 0.433 53.401 53.050 -0.137 0.000 0.885 123 N CB -0.019 38.075 38.487 -0.656 0.000 1.062 123 N HN 0.477 nan 8.380 nan 0.000 0.471 124 I N -1.840 118.851 120.570 0.202 0.000 2.865 124 I HA 0.511 4.682 4.170 0.003 0.000 0.302 124 I C -0.672 175.552 176.117 0.179 0.000 1.140 124 I CA -1.121 60.257 61.300 0.130 0.000 1.021 124 I CB 1.886 39.925 38.000 0.065 0.000 1.233 124 I HN -0.052 nan 8.210 nan 0.000 0.427 125 M N 5.363 125.000 119.600 0.062 0.000 2.188 125 M HA 0.563 5.045 4.480 0.003 0.000 0.357 125 M C -0.681 175.570 176.300 -0.082 0.000 1.204 125 M CA -0.303 54.946 55.300 -0.085 0.000 1.095 125 M CB 1.046 33.550 32.600 -0.160 0.000 1.604 125 M HN 0.583 nan 8.290 nan 0.000 0.464 126 L N 2.687 123.821 121.223 -0.148 0.000 2.319 126 L HA 0.695 5.037 4.340 0.003 0.000 0.267 126 L C -1.056 175.670 176.870 -0.239 0.000 1.011 126 L CA -0.678 54.155 54.840 -0.010 0.000 0.818 126 L CB 1.891 44.033 42.059 0.137 0.000 1.316 126 L HN 0.440 nan 8.230 nan 0.000 0.432 127 F N 0.198 120.232 119.950 0.140 0.000 2.546 127 F HA 0.685 5.214 4.527 0.002 0.000 0.320 127 F C 0.020 175.862 175.800 0.070 0.000 1.076 127 F CA -0.660 57.377 58.000 0.061 0.000 0.928 127 F CB 2.011 41.037 39.000 0.043 0.000 1.189 127 F HN 0.234 nan 8.300 nan 0.000 0.465 128 R N 0.102 120.693 120.500 0.152 0.000 2.698 128 R HA 0.651 4.993 4.340 0.003 0.000 0.275 128 R C -0.872 175.413 176.300 -0.025 0.000 1.001 128 R CA -1.033 55.091 56.100 0.040 0.000 0.896 128 R CB 2.383 32.704 30.300 0.035 0.000 1.218 128 R HN 0.890 nan 8.270 nan 0.000 0.462 129 G N 1.520 110.304 108.800 -0.026 0.000 2.379 129 G HA2 0.410 4.372 3.960 0.003 0.000 0.327 129 G HA3 0.410 4.372 3.960 0.003 0.000 0.327 129 G C -1.015 173.843 174.900 -0.070 0.000 1.145 129 G CA -0.227 44.872 45.100 -0.001 0.000 0.905 129 G HN 0.466 nan 8.290 nan 0.000 0.466 130 D N 0.877 121.215 120.400 -0.104 0.000 2.575 130 D HA 0.273 4.914 4.640 0.003 0.000 0.236 130 D C -0.787 175.510 176.300 -0.005 0.000 1.075 130 D CA -0.391 53.547 54.000 -0.103 0.000 0.860 130 D CB 2.843 43.451 40.800 -0.319 0.000 1.475 130 D HN 0.248 nan 8.370 nan 0.000 0.474 131 D N 0.712 121.144 120.400 0.054 0.000 2.387 131 D HA 0.174 4.816 4.640 0.003 0.000 0.251 131 D C -1.443 174.929 176.300 0.120 0.000 1.141 131 D CA -1.501 52.549 54.000 0.083 0.000 0.987 131 D CB 1.061 41.914 40.800 0.090 0.000 1.116 131 D HN -0.031 nan 8.370 nan 0.000 0.491 132 P HA -0.118 nan 4.420 nan 0.000 0.218 132 P C 0.832 178.250 177.300 0.196 0.000 1.146 132 P CA 1.323 64.517 63.100 0.158 0.000 0.813 132 P CB 0.163 31.961 31.700 0.164 0.000 0.778 133 A N -1.457 121.471 122.820 0.179 0.000 2.121 133 A HA -0.210 4.112 4.320 0.003 0.000 0.218 133 A C 2.096 179.784 177.584 0.172 0.000 1.154 133 A CA 0.940 53.083 52.037 0.176 0.000 0.679 133 A CB -1.775 17.309 19.000 0.139 0.000 0.795 133 A HN 0.183 nan 8.150 nan 0.000 0.458 134 Y N 0.749 121.081 120.300 0.053 0.000 2.181 134 Y HA -0.222 4.330 4.550 0.002 0.000 0.284 134 Y C 1.616 177.499 175.900 -0.029 0.000 1.179 134 Y CA 2.072 60.172 58.100 0.001 0.000 1.179 134 Y CB -0.286 38.144 38.460 -0.051 0.000 0.973 134 Y HN 0.247 nan 8.280 nan 0.000 0.519 135 L N -0.031 121.121 121.223 -0.119 0.000 2.478 135 L HA 0.233 4.575 4.340 0.003 0.000 0.223 135 L C 0.965 178.023 176.870 0.314 0.000 1.140 135 L CA 0.429 55.188 54.840 -0.136 0.000 0.842 135 L CB -0.745 41.054 42.059 -0.433 0.000 0.953 135 L HN 0.456 nan 8.230 nan 0.000 0.452 136 G N -0.997 107.977 108.800 0.289 0.000 2.375 136 G HA2 -0.146 3.815 3.960 0.003 0.000 0.663 136 G HA3 -0.146 3.815 3.960 0.003 0.000 0.663 136 G C 0.440 175.512 174.900 0.285 0.000 1.391 136 G CA -0.225 45.063 45.100 0.314 0.000 0.949 136 G HN 0.026 nan 8.290 nan 0.000 0.646 137 T N -1.554 113.097 114.554 0.162 0.000 2.833 137 T HA -0.120 4.232 4.350 0.003 0.000 0.269 137 T C 1.997 176.738 174.700 0.068 0.000 1.054 137 T CA 2.119 64.284 62.100 0.107 0.000 1.135 137 T CB -0.251 68.655 68.868 0.064 0.000 0.869 137 T HN 1.008 nan 8.240 nan 0.000 0.466 138 E N 0.934 121.134 120.200 0.000 0.000 2.265 138 E HA -0.135 4.217 4.350 0.003 0.000 0.196 138 E C 1.366 177.807 176.600 -0.266 0.000 0.996 138 E CA 0.935 57.229 56.400 -0.176 0.000 0.832 138 E CB -0.626 28.883 29.700 -0.318 0.000 0.756 138 E HN 0.662 nan 8.360 nan 0.000 0.491 139 F N 1.195 121.183 119.950 0.064 0.000 2.754 139 F HA 0.155 4.683 4.527 0.002 0.000 0.297 139 F C 2.654 178.498 175.800 0.073 0.000 1.122 139 F CA 0.182 58.229 58.000 0.078 0.000 1.400 139 F CB -0.021 39.045 39.000 0.110 0.000 1.117 139 F HN -0.015 nan 8.300 nan 0.000 0.587 140 Q N 0.905 120.829 119.800 0.206 0.000 2.096 140 Q HA -0.230 4.112 4.340 0.003 0.000 0.208 140 Q C 1.030 177.098 176.000 0.113 0.000 0.993 140 Q CA 2.020 57.912 55.803 0.147 0.000 0.862 140 Q CB -0.019 28.781 28.738 0.104 0.000 0.915 140 Q HN 0.284 nan 8.270 nan 0.000 0.416 141 N N -1.340 117.411 118.700 0.084 0.000 2.200 141 N HA 0.044 4.786 4.740 0.003 0.000 0.224 141 N C 0.223 175.769 175.510 0.060 0.000 1.179 141 N CA 0.846 53.933 53.050 0.063 0.000 0.877 141 N CB 1.384 39.895 38.487 0.040 0.000 1.072 141 N HN 0.348 nan 8.380 nan 0.000 0.519 142 T N -2.968 111.636 114.554 0.082 0.000 2.975 142 T HA 0.145 4.496 4.350 0.003 0.000 0.261 142 T C 1.576 176.360 174.700 0.141 0.000 0.984 142 T CA -0.182 61.966 62.100 0.079 0.000 0.911 142 T CB 0.073 68.955 68.868 0.022 0.000 1.127 142 T HN -0.069 nan 8.240 nan 0.000 0.514 143 L N 0.800 122.141 121.223 0.196 0.000 2.109 143 L HA 0.479 4.821 4.340 0.003 0.000 0.207 143 L C 0.347 177.301 176.870 0.139 0.000 1.086 143 L CA 1.342 56.317 54.840 0.226 0.000 0.760 143 L CB -0.228 41.971 42.059 0.233 0.000 0.910 143 L HN 0.325 nan 8.230 nan 0.000 0.437 144 L N 0.104 121.387 121.223 0.101 0.000 2.317 144 L HA 0.298 4.640 4.340 0.003 0.000 0.281 144 L C 0.115 177.018 176.870 0.055 0.000 1.024 144 L CA -0.421 54.458 54.840 0.066 0.000 0.810 144 L CB 1.470 43.560 42.059 0.053 0.000 1.240 144 L HN 0.107 nan 8.230 nan 0.000 0.427 145 N N 0.309 119.034 118.700 0.043 0.000 2.317 145 N HA 0.010 4.752 4.740 0.003 0.000 0.245 145 N C 0.915 176.441 175.510 0.026 0.000 1.294 145 N CA -0.141 52.929 53.050 0.034 0.000 0.924 145 N CB 0.763 39.267 38.487 0.028 0.000 1.186 145 N HN 0.588 nan 8.380 nan 0.000 0.495 146 S N 0.646 116.359 115.700 0.022 0.000 2.383 146 S HA -0.157 4.314 4.470 0.003 0.000 0.229 146 S C 1.354 175.962 174.600 0.014 0.000 1.030 146 S CA 1.500 59.711 58.200 0.017 0.000 1.002 146 S CB -0.435 62.774 63.200 0.015 0.000 0.829 146 S HN 0.725 nan 8.310 nan 0.000 0.467 147 N N 0.060 118.767 118.700 0.012 0.000 2.398 147 N HA 0.140 4.881 4.740 0.003 0.000 0.188 147 N C 1.201 176.714 175.510 0.005 0.000 1.122 147 N CA 1.181 54.236 53.050 0.007 0.000 0.866 147 N CB -0.161 38.330 38.487 0.006 0.000 0.970 147 N HN 0.543 nan 8.380 nan 0.000 0.462 148 G N -0.746 108.059 108.800 0.008 0.000 2.213 148 G HA2 -0.246 3.715 3.960 0.003 0.000 0.236 148 G HA3 -0.246 3.715 3.960 0.003 0.000 0.236 148 G C 0.092 174.991 174.900 -0.001 0.000 0.991 148 G CA 0.322 45.425 45.100 0.005 0.000 0.629 148 G HN 0.460 nan 8.290 nan 0.000 0.517 149 T N 2.910 117.463 114.554 -0.002 0.000 2.919 149 T HA 0.485 4.836 4.350 0.003 0.000 0.302 149 T C 0.971 175.668 174.700 -0.005 0.000 1.031 149 T CA -0.171 61.921 62.100 -0.013 0.000 1.127 149 T CB 0.890 69.752 68.868 -0.011 0.000 0.952 149 T HN 0.217 nan 8.240 nan 0.000 0.540 150 I N 4.132 124.685 120.570 -0.028 0.000 2.587 150 I HA 0.001 4.173 4.170 0.003 0.000 0.284 150 I C 1.243 177.376 176.117 0.026 0.000 1.134 150 I CA -0.097 61.196 61.300 -0.011 0.000 1.410 150 I CB -0.395 37.550 38.000 -0.090 0.000 1.392 150 I HN 0.680 nan 8.210 nan 0.000 0.545 151 N N 6.281 125.025 118.700 0.075 0.000 2.412 151 N HA -0.094 4.648 4.740 0.003 0.000 0.258 151 N C 1.063 176.661 175.510 0.148 0.000 1.236 151 N CA 0.282 53.390 53.050 0.097 0.000 0.882 151 N CB 0.917 39.468 38.487 0.107 0.000 1.066 151 N HN 0.584 nan 8.380 nan 0.000 0.465 152 K N 2.504 122.982 120.400 0.131 0.000 2.057 152 K HA -0.116 4.205 4.320 0.003 0.000 0.207 152 K C 1.439 178.157 176.600 0.197 0.000 1.049 152 K CA 1.567 57.963 56.287 0.182 0.000 0.931 152 K CB 0.018 32.593 32.500 0.125 0.000 0.714 152 K HN 0.572 nan 8.250 nan 0.000 0.440 153 T N 0.751 115.387 114.554 0.138 0.000 2.746 153 T HA -0.123 4.228 4.350 0.003 0.000 0.267 153 T C 1.866 176.661 174.700 0.157 0.000 1.039 153 T CA 1.325 63.493 62.100 0.113 0.000 1.142 153 T CB -0.291 68.621 68.868 0.073 0.000 0.866 153 T HN 0.401 nan 8.240 nan 0.000 0.444 154 A N 1.183 124.128 122.820 0.209 0.000 1.902 154 A HA -0.028 4.293 4.320 0.003 0.000 0.217 154 A C 2.012 179.845 177.584 0.414 0.000 1.181 154 A CA 1.325 53.563 52.037 0.335 0.000 0.623 154 A CB -0.937 18.268 19.000 0.341 0.000 0.818 154 A HN 0.459 nan 8.150 nan 0.000 0.443 155 F N 1.144 121.188 119.950 0.158 0.000 2.102 155 F HA -0.130 4.398 4.527 0.001 0.000 0.298 155 F C 2.168 178.026 175.800 0.096 0.000 1.105 155 F CA 2.002 60.061 58.000 0.098 0.000 1.239 155 F CB -0.254 38.783 39.000 0.061 0.000 0.991 155 F HN 0.227 nan 8.300 nan 0.000 0.474 156 E N 0.638 120.797 120.200 -0.069 0.000 2.110 156 E HA -0.200 4.152 4.350 0.003 0.000 0.193 156 E C 2.227 178.775 176.600 -0.086 0.000 0.988 156 E CA 1.121 57.412 56.400 -0.181 0.000 0.804 156 E CB -0.404 29.270 29.700 -0.044 0.000 0.745 156 E HN 0.493 nan 8.360 nan 0.000 0.458 157 K N 0.343 120.783 120.400 0.067 0.000 2.097 157 K HA -0.022 4.299 4.320 0.003 0.000 0.205 157 K C 2.108 178.830 176.600 0.203 0.000 1.050 157 K CA 0.987 57.364 56.287 0.149 0.000 0.938 157 K CB -0.052 32.586 32.500 0.230 0.000 0.718 157 K HN 0.034 nan 8.250 nan 0.000 0.442 158 A N 1.652 124.578 122.820 0.178 0.000 1.930 158 A HA -0.164 4.157 4.320 0.003 0.000 0.217 158 A C 1.846 179.425 177.584 -0.008 0.000 1.175 158 A CA 1.358 53.374 52.037 -0.035 0.000 0.627 158 A CB -0.182 18.683 19.000 -0.226 0.000 0.815 158 A HN 0.166 nan 8.150 nan 0.000 0.443 159 K N -0.372 119.936 120.400 -0.152 0.000 2.025 159 K HA -0.020 4.301 4.320 0.003 0.000 0.207 159 K C 2.348 178.882 176.600 -0.110 0.000 1.049 159 K CA 1.019 57.200 56.287 -0.177 0.000 0.933 159 K CB -0.332 31.941 32.500 -0.377 0.000 0.714 159 K HN 0.415 nan 8.250 nan 0.000 0.438 160 A N 1.950 124.704 122.820 -0.109 0.000 1.940 160 A HA -0.237 4.084 4.320 0.003 0.000 0.219 160 A C 2.055 179.556 177.584 -0.137 0.000 1.176 160 A CA 1.800 53.779 52.037 -0.096 0.000 0.631 160 A CB -0.355 18.602 19.000 -0.072 0.000 0.814 160 A HN 0.239 nan 8.150 nan 0.000 0.446 161 K N -2.479 117.802 120.400 -0.200 0.000 2.116 161 K HA -0.006 4.315 4.320 0.003 0.000 0.203 161 K C 0.891 177.124 176.600 -0.612 0.000 1.052 161 K CA 1.394 57.405 56.287 -0.460 0.000 0.952 161 K CB -0.074 32.036 32.500 -0.649 0.000 0.729 161 K HN 0.440 nan 8.250 nan 0.000 0.446 162 F N -0.272 119.623 119.950 -0.093 0.000 2.747 162 F HA 0.205 4.734 4.527 0.002 0.000 0.305 162 F C 0.144 175.871 175.800 -0.121 0.000 1.065 162 F CA -0.790 57.143 58.000 -0.111 0.000 1.230 162 F CB 0.054 38.992 39.000 -0.104 0.000 1.027 162 F HN -0.124 nan 8.300 nan 0.000 0.607 163 L N 2.099 123.353 121.223 0.052 0.000 2.540 163 L HA 0.082 4.423 4.340 0.003 0.000 0.276 163 L C 0.866 177.710 176.870 -0.043 0.000 1.212 163 L CA 0.011 54.849 54.840 -0.004 0.000 0.893 163 L CB -0.453 41.589 42.059 -0.028 0.000 1.138 163 L HN 0.393 nan 8.230 nan 0.000 0.491 164 N N 2.138 120.796 118.700 -0.070 0.000 2.727 164 N HA -0.247 4.494 4.740 0.003 0.000 0.249 164 N C -1.152 174.250 175.510 -0.180 0.000 1.048 164 N CA 1.342 54.365 53.050 -0.045 0.000 0.714 164 N CB -0.587 37.959 38.487 0.099 0.000 0.959 164 N HN 0.753 nan 8.380 nan 0.000 0.544 165 K N -0.316 119.816 120.400 -0.447 0.000 2.435 165 K HA 0.364 4.685 4.320 0.003 0.000 0.251 165 K C -1.020 175.321 176.600 -0.430 0.000 0.954 165 K CA -0.974 55.136 56.287 -0.294 0.000 0.820 165 K CB 1.068 33.502 32.500 -0.111 0.000 1.292 165 K HN -0.008 nan 8.250 nan 0.000 0.436 166 D N 1.494 121.823 120.400 -0.118 0.000 2.372 166 D HA 0.154 4.796 4.640 0.003 0.000 0.243 166 D C -0.421 175.762 176.300 -0.195 0.000 1.121 166 D CA 0.171 54.120 54.000 -0.085 0.000 0.898 166 D CB 0.866 41.671 40.800 0.008 0.000 1.202 166 D HN 0.258 nan 8.370 nan 0.000 0.428 167 R N 1.699 121.968 120.500 -0.385 0.000 2.532 167 R HA 0.452 4.793 4.340 0.003 0.000 0.297 167 R C -1.598 174.346 176.300 -0.592 0.000 0.984 167 R CA -0.860 54.949 56.100 -0.485 0.000 0.884 167 R CB 0.884 30.799 30.300 -0.640 0.000 1.182 167 R HN 0.279 nan 8.270 nan 0.000 0.442 168 L N 3.202 124.162 121.223 -0.437 0.000 2.275 168 L HA 0.472 4.814 4.340 0.003 0.000 0.288 168 L C -0.895 175.648 176.870 -0.545 0.000 1.046 168 L CA -0.109 54.433 54.840 -0.497 0.000 0.805 168 L CB 1.427 43.158 42.059 -0.547 0.000 1.193 168 L HN 0.658 nan 8.230 nan 0.000 0.426 169 E N 3.293 123.238 120.200 -0.425 0.000 2.145 169 E HA 0.231 4.583 4.350 0.003 0.000 0.270 169 E C -0.505 175.907 176.600 -0.315 0.000 0.906 169 E CA -0.114 56.131 56.400 -0.259 0.000 0.761 169 E CB 0.759 30.477 29.700 0.031 0.000 1.116 169 E HN 0.552 nan 8.360 nan 0.000 0.408 170 Y N 2.215 122.464 120.300 -0.085 0.000 2.337 170 Y HA 0.215 4.767 4.550 0.003 0.000 0.293 170 Y C 1.509 177.389 175.900 -0.033 0.000 1.123 170 Y CA 1.006 59.068 58.100 -0.063 0.000 1.201 170 Y CB -0.177 38.285 38.460 0.004 0.000 1.011 170 Y HN 0.558 nan 8.280 nan 0.000 0.545 171 G N -1.446 107.440 108.800 0.144 0.000 2.616 171 G HA2 0.214 4.175 3.960 0.003 0.000 0.268 171 G HA3 0.214 4.175 3.960 0.003 0.000 0.268 171 G C -1.106 173.785 174.900 -0.014 0.000 1.213 171 G CA -0.543 44.624 45.100 0.112 0.000 0.926 171 G HN 0.074 nan 8.290 nan 0.000 0.523 172 Y N -1.061 119.330 120.300 0.151 0.000 2.457 172 Y HA 0.279 4.830 4.550 0.002 0.000 0.341 172 Y C 0.950 176.887 175.900 0.062 0.000 1.240 172 Y CA 0.275 58.398 58.100 0.038 0.000 1.437 172 Y CB 0.718 39.101 38.460 -0.128 0.000 1.328 172 Y HN 0.131 nan 8.280 nan 0.000 0.588 173 I N 2.047 122.690 120.570 0.122 0.000 2.359 173 I HA 0.182 4.354 4.170 0.003 0.000 0.284 173 I C -0.501 175.646 176.117 0.050 0.000 1.018 173 I CA -0.339 60.981 61.300 0.032 0.000 1.173 173 I CB 0.778 38.679 38.000 -0.165 0.000 1.326 173 I HN 0.499 nan 8.210 nan 0.000 0.462 174 S N 4.479 120.247 115.700 0.112 0.000 2.499 174 S HA 0.424 4.895 4.470 0.003 0.000 0.275 174 S C 0.357 174.966 174.600 0.014 0.000 1.257 174 S CA -0.524 57.735 58.200 0.099 0.000 1.050 174 S CB 0.805 64.078 63.200 0.122 0.000 0.937 174 S HN 0.778 nan 8.310 nan 0.000 0.490 175 T N 0.192 114.776 114.554 0.050 0.000 2.831 175 T HA 0.782 5.134 4.350 0.003 0.000 0.287 175 T C -0.530 174.258 174.700 0.147 0.000 1.070 175 T CA -0.830 61.324 62.100 0.091 0.000 1.010 175 T CB 1.494 70.426 68.868 0.107 0.000 1.264 175 T HN 0.365 nan 8.240 nan 0.000 0.532 176 S N -0.099 115.735 115.700 0.223 0.000 2.570 176 S HA 0.506 4.977 4.470 0.003 0.000 0.286 176 S C 0.996 175.801 174.600 0.340 0.000 1.099 176 S CA -0.946 57.405 58.200 0.253 0.000 0.913 176 S CB 1.570 64.912 63.200 0.237 0.000 1.085 176 S HN 0.685 nan 8.310 nan 0.000 0.480 177 L N 0.592 121.993 121.223 0.297 0.000 2.376 177 L HA 0.127 4.468 4.340 0.003 0.000 0.219 177 L C 0.386 177.477 176.870 0.368 0.000 1.133 177 L CA 1.180 56.212 54.840 0.321 0.000 0.816 177 L CB -0.206 41.946 42.059 0.155 0.000 0.933 177 L HN 0.485 nan 8.230 nan 0.000 0.449 178 M N -2.044 117.662 119.600 0.177 0.000 2.704 178 M HA 0.218 4.699 4.480 0.003 0.000 0.284 178 M C -0.489 175.538 176.300 -0.455 0.000 1.275 178 M CA -0.721 54.450 55.300 -0.216 0.000 0.811 178 M CB 1.540 34.062 32.600 -0.130 0.000 1.741 178 M HN -0.299 nan 8.290 nan 0.000 0.458 179 N N 1.787 119.955 118.700 -0.887 0.000 3.050 179 N HA 0.252 4.993 4.740 0.003 0.000 0.289 179 N C -0.977 174.427 175.510 -0.176 0.000 1.209 179 N CA -0.312 52.453 53.050 -0.474 0.000 1.154 179 N CB -0.343 37.842 38.487 -0.503 0.000 1.444 179 N HN 0.497 nan 8.380 nan 0.000 0.529 180 V N 0.565 120.452 119.914 -0.045 0.000 2.963 180 V HA 0.134 4.256 4.120 0.003 0.000 0.306 180 V C 1.574 177.656 176.094 -0.021 0.000 1.077 180 V CA 0.156 62.450 62.300 -0.011 0.000 1.124 180 V CB 0.733 32.588 31.823 0.053 0.000 0.987 180 V HN 0.523 nan 8.190 nan 0.000 0.487 181 S N 0.724 116.387 115.700 -0.061 0.000 2.399 181 S HA -0.277 4.195 4.470 0.003 0.000 0.231 181 S C 1.765 176.273 174.600 -0.153 0.000 1.022 181 S CA 1.615 59.764 58.200 -0.086 0.000 0.983 181 S CB -0.711 62.441 63.200 -0.080 0.000 0.803 181 S HN 0.972 nan 8.310 nan 0.000 0.480 182 Q N 0.292 119.929 119.800 -0.272 0.000 2.135 182 Q HA -0.091 4.251 4.340 0.003 0.000 0.204 182 Q C 0.908 176.481 176.000 -0.712 0.000 0.981 182 Q CA 1.747 57.198 55.803 -0.586 0.000 0.856 182 Q CB -0.165 28.016 28.738 -0.928 0.000 0.902 182 Q HN 0.778 nan 8.270 nan 0.000 0.425 183 F N -1.829 118.118 119.950 -0.004 0.000 2.682 183 F HA 0.407 4.935 4.527 0.002 0.000 0.308 183 F C 1.629 177.421 175.800 -0.013 0.000 1.093 183 F CA 0.043 58.042 58.000 -0.002 0.000 1.244 183 F CB 0.360 39.367 39.000 0.012 0.000 1.052 183 F HN 0.058 nan 8.300 nan 0.000 0.573 184 A N 0.393 123.260 122.820 0.078 0.000 2.168 184 A HA 0.126 4.447 4.320 0.003 0.000 0.215 184 A C 2.317 179.909 177.584 0.014 0.000 1.152 184 A CA 1.351 53.408 52.037 0.033 0.000 0.716 184 A CB -1.080 17.911 19.000 -0.016 0.000 0.794 184 A HN 0.368 nan 8.150 nan 0.000 0.465 185 G N -0.726 108.079 108.800 0.010 0.000 2.985 185 G HA2 0.131 4.093 3.960 0.003 0.000 0.209 185 G HA3 0.131 4.093 3.960 0.003 0.000 0.209 185 G C 0.805 175.717 174.900 0.019 0.000 1.165 185 G CA -0.466 44.636 45.100 0.002 0.000 0.776 185 G HN 0.468 nan 8.290 nan 0.000 0.541 186 R N 0.441 120.967 120.500 0.043 0.000 2.582 186 R HA 0.190 4.531 4.340 0.003 0.000 0.271 186 R C -1.334 174.977 176.300 0.019 0.000 1.078 186 R CA -1.393 54.735 56.100 0.046 0.000 1.127 186 R CB 0.858 31.202 30.300 0.074 0.000 1.038 186 R HN -0.014 nan 8.270 nan 0.000 0.500 187 P HA -0.033 nan 4.420 nan 0.000 0.229 187 P C -0.022 177.268 177.300 -0.016 0.000 1.160 187 P CA 1.236 64.338 63.100 0.004 0.000 0.777 187 P CB 0.385 32.099 31.700 0.023 0.000 0.814 188 I N 0.932 121.484 120.570 -0.029 0.000 2.418 188 I HA 0.294 4.465 4.170 0.003 0.000 0.287 188 I C -0.190 175.865 176.117 -0.104 0.000 1.008 188 I CA -0.988 60.268 61.300 -0.072 0.000 1.104 188 I CB 2.054 39.996 38.000 -0.097 0.000 1.264 188 I HN -0.292 nan 8.210 nan 0.000 0.438 189 I N 5.079 125.591 120.570 -0.096 0.000 2.378 189 I HA 0.361 4.533 4.170 0.003 0.000 0.291 189 I C 0.100 176.114 176.117 -0.171 0.000 0.992 189 I CA -0.303 60.946 61.300 -0.084 0.000 1.154 189 I CB 1.600 39.596 38.000 -0.007 0.000 1.315 189 I HN 0.476 nan 8.210 nan 0.000 0.448 190 T N 6.595 120.981 114.554 -0.280 0.000 2.824 190 T HA 0.416 4.768 4.350 0.003 0.000 0.280 190 T C 0.061 174.418 174.700 -0.571 0.000 0.995 190 T CA -0.783 60.995 62.100 -0.536 0.000 1.009 190 T CB 1.496 69.817 68.868 -0.911 0.000 0.955 190 T HN 0.343 nan 8.240 nan 0.000 0.452 191 K N 2.670 122.701 120.400 -0.615 0.000 2.367 191 K HA 0.418 4.739 4.320 0.003 0.000 0.263 191 K C -1.124 175.079 176.600 -0.663 0.000 1.000 191 K CA -0.483 55.405 56.287 -0.665 0.000 0.891 191 K CB 0.888 33.099 32.500 -0.481 0.000 1.117 191 K HN 0.408 nan 8.250 nan 0.000 0.443 192 F N 2.227 121.930 119.950 -0.412 0.000 2.411 192 F HA 0.262 4.790 4.527 0.003 0.000 0.350 192 F C 0.627 176.230 175.800 -0.328 0.000 1.114 192 F CA -0.692 57.112 58.000 -0.327 0.000 1.135 192 F CB 1.031 39.863 39.000 -0.280 0.000 1.120 192 F HN 0.140 nan 8.300 nan 0.000 0.495 193 K N 3.190 123.482 120.400 -0.179 0.000 2.267 193 K HA 0.471 4.792 4.320 0.003 0.000 0.282 193 K C -1.061 175.484 176.600 -0.093 0.000 1.078 193 K CA -0.363 55.647 56.287 -0.461 0.000 0.903 193 K CB 1.037 32.963 32.500 -0.956 0.000 1.111 193 K HN 0.337 nan 8.250 nan 0.000 0.475 194 V N 3.015 123.010 119.914 0.135 0.000 2.384 194 V HA 0.361 4.483 4.120 0.003 0.000 0.287 194 V C 0.203 176.504 176.094 0.345 0.000 1.020 194 V CA -1.064 61.363 62.300 0.212 0.000 0.850 194 V CB 1.286 33.194 31.823 0.141 0.000 0.987 194 V HN 0.851 nan 8.190 nan 0.000 0.436 195 A N 4.306 127.293 122.820 0.277 0.000 2.351 195 A HA 0.418 4.740 4.320 0.003 0.000 0.257 195 A C 0.420 178.070 177.584 0.109 0.000 1.087 195 A CA -0.338 51.808 52.037 0.182 0.000 0.798 195 A CB 0.177 19.261 19.000 0.139 0.000 1.033 195 A HN 0.900 nan 8.150 nan 0.000 0.488 196 K N 0.622 121.051 120.400 0.048 0.000 2.530 196 K HA 0.221 4.542 4.320 0.003 0.000 0.280 196 K C 1.158 177.800 176.600 0.070 0.000 1.004 196 K CA 1.372 57.697 56.287 0.062 0.000 1.071 196 K CB -0.275 32.238 32.500 0.021 0.000 0.876 196 K HN 1.705 nan 8.250 nan 0.000 0.487 197 G N 2.170 111.024 108.800 0.090 0.000 2.175 197 G HA2 -0.244 3.717 3.960 0.003 0.000 0.244 197 G HA3 -0.244 3.717 3.960 0.003 0.000 0.244 197 G C -0.068 174.879 174.900 0.077 0.000 0.982 197 G CA 0.183 45.328 45.100 0.076 0.000 0.641 197 G HN 0.644 nan 8.290 nan 0.000 0.527 198 S N 0.667 116.421 115.700 0.090 0.000 2.585 198 S HA 0.424 4.895 4.470 0.003 0.000 0.273 198 S C 0.584 175.235 174.600 0.085 0.000 1.339 198 S CA -0.185 58.060 58.200 0.075 0.000 1.028 198 S CB 0.959 64.207 63.200 0.079 0.000 0.906 198 S HN 0.428 nan 8.310 nan 0.000 0.528 199 K N 1.811 122.239 120.400 0.047 0.000 2.412 199 K HA 0.449 4.770 4.320 0.003 0.000 0.284 199 K C -0.367 176.291 176.600 0.097 0.000 1.046 199 K CA 0.048 56.381 56.287 0.076 0.000 0.999 199 K CB 0.377 32.856 32.500 -0.035 0.000 0.941 199 K HN 0.633 nan 8.250 nan 0.000 0.474 200 A N 2.171 125.131 122.820 0.234 0.000 2.547 200 A HA 0.543 4.865 4.320 0.003 0.000 0.300 200 A C -0.790 176.958 177.584 0.274 0.000 1.061 200 A CA -0.639 51.557 52.037 0.265 0.000 0.808 200 A CB 1.370 20.507 19.000 0.228 0.000 1.304 200 A HN 0.691 nan 8.150 nan 0.000 0.393 201 G N 0.451 109.417 108.800 0.277 0.000 2.530 201 G HA2 0.531 4.493 3.960 0.003 0.000 0.316 201 G HA3 0.531 4.493 3.960 0.003 0.000 0.316 201 G C -1.123 173.985 174.900 0.346 0.000 1.298 201 G CA -0.511 44.702 45.100 0.188 0.000 0.948 201 G HN 1.012 nan 8.290 nan 0.000 0.486 202 Y N 4.427 124.966 120.300 0.398 0.000 2.539 202 Y HA 0.333 4.885 4.550 0.002 0.000 0.352 202 Y C 1.408 177.455 175.900 0.245 0.000 1.004 202 Y CA -0.826 57.450 58.100 0.293 0.000 1.278 202 Y CB 0.621 39.221 38.460 0.233 0.000 1.136 202 Y HN 0.515 nan 8.280 nan 0.000 0.528 203 I N 0.305 120.777 120.570 -0.163 0.000 3.956 203 I HA 0.157 4.328 4.170 0.003 0.000 0.333 203 I C 0.895 176.840 176.117 -0.286 0.000 1.302 203 I CA 0.109 61.334 61.300 -0.125 0.000 1.122 203 I CB 0.206 38.184 38.000 -0.037 0.000 1.013 203 I HN 0.327 nan 8.210 nan 0.000 0.405 204 D N 3.272 123.349 120.400 -0.539 0.000 2.123 204 D HA -0.101 4.541 4.640 0.003 0.000 0.196 204 D C -0.383 175.715 176.300 -0.337 0.000 0.992 204 D CA 1.640 55.394 54.000 -0.409 0.000 0.833 204 D CB -1.367 39.157 40.800 -0.461 0.000 0.954 204 D HN 0.364 nan 8.370 nan 0.000 0.455 205 P HA 0.011 nan 4.420 nan 0.000 0.226 205 P C 1.365 178.368 177.300 -0.495 0.000 1.153 205 P CA 0.682 63.456 63.100 -0.544 0.000 0.777 205 P CB 0.061 31.132 31.700 -1.049 0.000 0.794 206 I N -2.493 117.853 120.570 -0.373 0.000 2.703 206 I HA 0.005 4.177 4.170 0.003 0.000 0.259 206 I C 0.923 176.963 176.117 -0.128 0.000 1.151 206 I CA 0.682 61.886 61.300 -0.162 0.000 1.470 206 I CB 0.132 38.111 38.000 -0.036 0.000 1.112 206 I HN -0.118 nan 8.210 nan 0.000 0.437 207 S N -0.267 115.340 115.700 -0.154 0.000 2.614 207 S HA 0.583 5.054 4.470 0.003 0.000 0.275 207 S C 0.432 174.900 174.600 -0.221 0.000 1.161 207 S CA -0.327 57.774 58.200 -0.164 0.000 0.969 207 S CB 1.627 64.806 63.200 -0.035 0.000 1.059 207 S HN 0.172 nan 8.310 nan 0.000 0.482 208 A N 3.913 126.505 122.820 -0.379 0.000 2.125 208 A HA 0.146 4.468 4.320 0.003 0.000 0.219 208 A C 1.164 178.591 177.584 -0.261 0.000 1.156 208 A CA 1.044 52.868 52.037 -0.356 0.000 0.671 208 A CB -0.735 18.002 19.000 -0.439 0.000 0.794 208 A HN 0.857 nan 8.150 nan 0.000 0.459 209 F N 0.209 120.143 119.950 -0.028 0.000 2.710 209 F HA 0.250 4.779 4.527 0.002 0.000 0.298 209 F C 1.672 177.469 175.800 -0.005 0.000 1.137 209 F CA -0.132 57.858 58.000 -0.017 0.000 1.444 209 F CB -0.088 38.900 39.000 -0.020 0.000 1.111 209 F HN 0.195 nan 8.300 nan 0.000 0.580 210 A N 1.081 123.971 122.820 0.117 0.000 2.483 210 A HA 0.420 4.741 4.320 0.003 0.000 0.238 210 A C 0.929 178.563 177.584 0.084 0.000 1.070 210 A CA 0.187 52.273 52.037 0.082 0.000 0.770 210 A CB -0.342 18.656 19.000 -0.003 0.000 1.008 210 A HN 0.288 nan 8.150 nan 0.000 0.497 211 G N 0.012 108.891 108.800 0.131 0.000 2.636 211 G HA2 0.383 4.344 3.960 0.003 0.000 0.246 211 G HA3 0.383 4.344 3.960 0.003 0.000 0.246 211 G C 0.228 175.186 174.900 0.097 0.000 1.216 211 G CA -0.305 44.901 45.100 0.176 0.000 0.854 211 G HN 0.973 nan 8.290 nan 0.000 0.572 212 Q N -0.058 119.797 119.800 0.092 0.000 2.263 212 Q HA 0.092 4.433 4.340 0.003 0.000 0.289 212 Q C 0.646 176.696 176.000 0.084 0.000 1.061 212 Q CA 0.023 55.860 55.803 0.057 0.000 0.927 212 Q CB -0.108 28.654 28.738 0.041 0.000 1.154 212 Q HN 0.515 nan 8.270 nan 0.000 0.378 213 L N 2.654 123.915 121.223 0.063 0.000 3.839 213 L HA -0.269 4.073 4.340 0.003 0.000 0.416 213 L C 0.148 177.096 176.870 0.129 0.000 1.195 213 L CA 0.541 55.471 54.840 0.149 0.000 0.946 213 L CB -1.546 40.619 42.059 0.177 0.000 1.891 213 L HN 0.729 nan 8.230 nan 0.000 0.963 214 E N 1.316 121.525 120.200 0.014 0.000 2.366 214 E HA 0.210 4.562 4.350 0.003 0.000 0.266 214 E C 0.132 176.783 176.600 0.086 0.000 1.015 214 E CA -0.205 56.233 56.400 0.064 0.000 0.906 214 E CB 0.551 30.281 29.700 0.050 0.000 0.979 214 E HN 0.129 nan 8.360 nan 0.000 0.443 215 M N 5.481 125.189 119.600 0.180 0.000 2.114 215 M HA 0.248 4.729 4.480 0.003 0.000 0.332 215 M C -0.827 175.576 176.300 0.170 0.000 1.014 215 M CA -1.013 54.425 55.300 0.229 0.000 0.956 215 M CB 0.943 33.721 32.600 0.295 0.000 1.551 215 M HN 0.502 nan 8.290 nan 0.000 0.427 216 L N 5.225 126.554 121.223 0.177 0.000 2.312 216 L HA 0.591 4.932 4.340 0.003 0.000 0.281 216 L C -1.131 175.898 176.870 0.264 0.000 1.070 216 L CA -0.035 54.910 54.840 0.175 0.000 0.805 216 L CB 0.727 42.853 42.059 0.111 0.000 1.174 216 L HN 0.624 nan 8.230 nan 0.000 0.434 217 L N 6.409 127.696 121.223 0.107 0.000 2.334 217 L HA 0.627 4.968 4.340 0.003 0.000 0.273 217 L C -2.108 174.580 176.870 -0.303 0.000 1.013 217 L CA -2.081 52.690 54.840 -0.114 0.000 0.816 217 L CB 1.751 43.702 42.059 -0.181 0.000 1.278 217 L HN 0.501 nan 8.230 nan 0.000 0.431 218 P HA 0.062 nan 4.420 nan 0.000 0.270 218 P C -0.970 176.138 177.300 -0.320 0.000 1.223 218 P CA -0.398 62.220 63.100 -0.804 0.000 0.785 218 P CB 0.475 31.619 31.700 -0.927 0.000 0.923 219 R N 0.921 121.187 120.500 -0.389 0.000 2.726 219 R HA 0.117 4.459 4.340 0.003 0.000 0.272 219 R C -0.088 176.132 176.300 -0.135 0.000 1.097 219 R CA -0.311 55.532 56.100 -0.428 0.000 1.198 219 R CB -0.558 29.240 30.300 -0.837 0.000 1.114 219 R HN 0.525 nan 8.270 nan 0.000 0.550 220 H N -1.411 117.552 119.070 -0.179 0.000 2.791 220 H HA -0.142 4.416 4.556 0.003 0.000 0.302 220 H C -1.144 174.103 175.328 -0.135 0.000 1.198 220 H CA 1.001 56.976 56.048 -0.122 0.000 1.145 220 H CB -1.181 28.542 29.762 -0.064 0.000 1.385 220 H HN 0.622 nan 8.280 nan 0.000 0.409 221 S N 0.069 115.697 115.700 -0.121 0.000 2.554 221 S HA 0.489 4.961 4.470 0.003 0.000 0.278 221 S C 0.438 174.973 174.600 -0.109 0.000 1.242 221 S CA -0.384 57.759 58.200 -0.094 0.000 1.051 221 S CB 1.838 64.984 63.200 -0.091 0.000 0.986 221 S HN 0.353 nan 8.310 nan 0.000 0.502 222 T N 3.257 117.766 114.554 -0.075 0.000 2.824 222 T HA 0.595 4.946 4.350 0.003 0.000 0.280 222 T C -0.967 173.753 174.700 0.032 0.000 0.995 222 T CA -0.417 61.615 62.100 -0.113 0.000 1.009 222 T CB 0.391 69.200 68.868 -0.099 0.000 0.955 222 T HN 0.576 nan 8.240 nan 0.000 0.452 223 Y N -0.010 120.297 120.300 0.012 0.000 2.576 223 Y HA 0.734 5.285 4.550 0.002 0.000 0.346 223 Y C -0.699 175.269 175.900 0.114 0.000 1.018 223 Y CA -1.560 56.590 58.100 0.083 0.000 1.050 223 Y CB 1.060 39.612 38.460 0.153 0.000 1.280 223 Y HN 0.686 nan 8.280 nan 0.000 0.474 224 H N 2.181 121.375 119.070 0.208 0.000 2.511 224 H HA 0.531 5.088 4.556 0.002 0.000 0.328 224 H C -1.089 174.341 175.328 0.170 0.000 1.044 224 H CA -0.748 55.369 56.048 0.114 0.000 1.212 224 H CB 0.888 30.688 29.762 0.063 0.000 1.428 224 H HN 0.798 nan 8.280 nan 0.000 0.483 225 I N 5.800 126.294 120.570 -0.128 0.000 2.406 225 I HA -0.041 4.131 4.170 0.003 0.000 0.293 225 I C 0.349 176.442 176.117 -0.040 0.000 1.101 225 I CA 0.105 61.393 61.300 -0.020 0.000 1.334 225 I CB 0.760 38.765 38.000 0.008 0.000 1.421 225 I HN 0.777 nan 8.210 nan 0.000 0.513 226 D N 4.063 124.508 120.400 0.076 0.000 2.183 226 D HA -0.011 4.631 4.640 0.003 0.000 0.205 226 D C 0.253 176.585 176.300 0.052 0.000 0.962 226 D CA 1.142 55.211 54.000 0.115 0.000 0.849 226 D CB 0.281 41.136 40.800 0.092 0.000 0.978 226 D HN 0.558 nan 8.370 nan 0.000 0.488 227 D N -0.966 119.446 120.400 0.020 0.000 2.859 227 D HA 0.378 5.019 4.640 0.003 0.000 0.223 227 D C -1.422 174.894 176.300 0.027 0.000 1.218 227 D CA -0.446 53.567 54.000 0.022 0.000 0.850 227 D CB 1.919 42.726 40.800 0.012 0.000 1.656 227 D HN -0.280 nan 8.370 nan 0.000 0.484 228 M N 3.260 122.901 119.600 0.068 0.000 2.165 228 M HA 0.459 4.940 4.480 0.003 0.000 0.283 228 M C -1.004 175.462 176.300 0.276 0.000 0.978 228 M CA -0.654 54.731 55.300 0.142 0.000 0.948 228 M CB 2.239 34.919 32.600 0.134 0.000 1.599 228 M HN 0.418 nan 8.290 nan 0.000 0.450 229 R N 2.655 123.301 120.500 0.243 0.000 2.739 229 R HA 0.782 5.124 4.340 0.003 0.000 0.271 229 R C -1.720 174.545 176.300 -0.059 0.000 1.010 229 R CA -1.037 55.191 56.100 0.215 0.000 0.897 229 R CB 1.570 31.934 30.300 0.106 0.000 1.236 229 R HN 0.606 nan 8.270 nan 0.000 0.466 230 L N 2.108 123.167 121.223 -0.273 0.000 2.439 230 L HA 0.201 4.543 4.340 0.003 0.000 0.269 230 L C 0.842 177.617 176.870 -0.158 0.000 1.179 230 L CA -0.403 54.224 54.840 -0.356 0.000 0.828 230 L CB 1.183 42.989 42.059 -0.422 0.000 1.106 230 L HN 0.919 nan 8.230 nan 0.000 0.467 231 S N 0.786 116.405 115.700 -0.135 0.000 2.606 231 S HA 0.072 4.544 4.470 0.003 0.000 0.257 231 S C 1.176 175.736 174.600 -0.066 0.000 1.327 231 S CA -0.449 57.704 58.200 -0.078 0.000 0.984 231 S CB 1.142 64.303 63.200 -0.065 0.000 0.941 231 S HN 0.607 nan 8.310 nan 0.000 0.576 232 S N 1.516 117.191 115.700 -0.043 0.000 2.374 232 S HA -0.158 4.314 4.470 0.003 0.000 0.227 232 S C 1.451 176.029 174.600 -0.036 0.000 1.037 232 S CA 1.719 59.899 58.200 -0.033 0.000 1.024 232 S CB -0.717 62.469 63.200 -0.022 0.000 0.861 232 S HN 0.966 nan 8.310 nan 0.000 0.456 233 D N -0.398 119.979 120.400 -0.039 0.000 2.339 233 D HA 0.220 4.862 4.640 0.003 0.000 0.217 233 D C 1.181 177.453 176.300 -0.046 0.000 1.050 233 D CA 0.772 54.750 54.000 -0.035 0.000 0.856 233 D CB -0.607 40.176 40.800 -0.029 0.000 0.922 233 D HN 0.398 nan 8.370 nan 0.000 0.518 234 G N 0.732 109.490 108.800 -0.069 0.000 2.162 234 G HA2 -0.368 3.594 3.960 0.003 0.000 0.260 234 G HA3 -0.368 3.594 3.960 0.003 0.000 0.260 234 G C 0.946 175.790 174.900 -0.094 0.000 0.976 234 G CA 0.499 45.542 45.100 -0.095 0.000 0.655 234 G HN 0.471 nan 8.290 nan 0.000 0.533 235 K N -0.534 119.823 120.400 -0.072 0.000 2.367 235 K HA 0.210 4.532 4.320 0.003 0.000 0.194 235 K C 0.947 177.512 176.600 -0.058 0.000 1.027 235 K CA 0.439 56.694 56.287 -0.053 0.000 1.075 235 K CB 0.416 32.895 32.500 -0.034 0.000 0.845 235 K HN 0.531 nan 8.250 nan 0.000 0.529 236 Q N 0.393 120.143 119.800 -0.084 0.000 2.389 236 Q HA 0.427 4.768 4.340 0.003 0.000 0.277 236 Q C -1.086 174.837 176.000 -0.128 0.000 1.082 236 Q CA -0.635 55.121 55.803 -0.079 0.000 0.810 236 Q CB 2.760 31.465 28.738 -0.055 0.000 1.374 236 Q HN 0.034 nan 8.270 nan 0.000 0.422 237 I N 2.432 122.940 120.570 -0.104 0.000 2.342 237 I HA 0.249 4.420 4.170 0.003 0.000 0.291 237 I C -0.507 175.574 176.117 -0.060 0.000 1.010 237 I CA -0.653 60.589 61.300 -0.097 0.000 1.308 237 I CB 0.765 38.768 38.000 0.004 0.000 1.400 237 I HN 0.348 nan 8.210 nan 0.000 0.488 238 I N 7.743 128.283 120.570 -0.049 0.000 2.312 238 I HA 0.384 4.556 4.170 0.003 0.000 0.290 238 I C 0.118 176.208 176.117 -0.045 0.000 1.008 238 I CA -0.430 60.840 61.300 -0.050 0.000 1.226 238 I CB 0.850 38.827 38.000 -0.038 0.000 1.371 238 I HN 0.389 nan 8.210 nan 0.000 0.468 239 I N 5.625 126.130 120.570 -0.109 0.000 2.377 239 I HA 0.302 4.473 4.170 0.003 0.000 0.293 239 I C 0.175 176.163 176.117 -0.215 0.000 0.987 239 I CA -0.279 60.940 61.300 -0.135 0.000 1.185 239 I CB 1.757 39.649 38.000 -0.179 0.000 1.341 239 I HN 0.459 nan 8.210 nan 0.000 0.455 240 T N 5.561 120.019 114.554 -0.159 0.000 2.779 240 T HA 0.711 5.063 4.350 0.003 0.000 0.280 240 T C -0.315 174.292 174.700 -0.155 0.000 0.987 240 T CA -0.530 61.454 62.100 -0.194 0.000 0.966 240 T CB 1.508 70.301 68.868 -0.126 0.000 0.933 240 T HN 0.703 nan 8.240 nan 0.000 0.442 241 A N 2.596 125.290 122.820 -0.210 0.000 2.475 241 A HA 0.790 5.112 4.320 0.003 0.000 0.301 241 A C -0.193 177.402 177.584 0.019 0.000 1.059 241 A CA -0.842 51.171 52.037 -0.040 0.000 0.710 241 A CB 1.444 20.432 19.000 -0.020 0.000 1.288 241 A HN 0.622 nan 8.150 nan 0.000 0.408 242 T N 2.442 117.072 114.554 0.126 0.000 2.749 242 T HA 0.428 4.779 4.350 0.003 0.000 0.287 242 T C -0.008 174.809 174.700 0.194 0.000 0.970 242 T CA -0.121 62.036 62.100 0.095 0.000 0.980 242 T CB 0.536 69.447 68.868 0.072 0.000 0.924 242 T HN 0.620 nan 8.240 nan 0.000 0.456 243 M N 4.437 124.129 119.600 0.154 0.000 2.219 243 M HA 0.283 4.764 4.480 0.003 0.000 0.353 243 M C 0.618 176.982 176.300 0.106 0.000 1.304 243 M CA -0.208 55.173 55.300 0.134 0.000 1.115 243 M CB 0.441 33.055 32.600 0.024 0.000 1.664 243 M HN 0.462 nan 8.290 nan 0.000 0.459 244 M N 2.715 122.374 119.600 0.099 0.000 2.514 244 M HA 0.412 4.894 4.480 0.003 0.000 0.258 244 M C 0.954 177.271 176.300 0.028 0.000 1.159 244 M CA 0.799 56.136 55.300 0.061 0.000 1.116 244 M CB -0.989 31.645 32.600 0.056 0.000 1.333 244 M HN 0.858 nan 8.290 nan 0.000 0.487 245 G N 0.532 109.336 108.800 0.007 0.000 2.483 245 G HA2 -0.144 3.817 3.960 0.003 0.000 0.521 245 G HA3 -0.144 3.817 3.960 0.003 0.000 0.521 245 G C -0.622 174.254 174.900 -0.041 0.000 1.278 245 G CA -0.279 44.803 45.100 -0.030 0.000 0.965 245 G HN 0.286 nan 8.290 nan 0.000 0.504 246 T N -0.914 113.606 114.554 -0.057 0.000 2.945 246 T HA 0.709 5.060 4.350 0.003 0.000 0.286 246 T C 1.329 176.025 174.700 -0.006 0.000 1.025 246 T CA 0.783 62.855 62.100 -0.047 0.000 1.039 246 T CB 1.392 70.197 68.868 -0.106 0.000 1.068 246 T HN 1.993 nan 8.240 nan 0.000 0.497 247 A N 3.357 126.201 122.820 0.041 0.000 2.275 247 A HA 0.429 4.750 4.320 0.003 0.000 0.212 247 A C 0.683 178.253 177.584 -0.022 0.000 1.201 247 A CA 0.035 52.095 52.037 0.038 0.000 0.843 247 A CB -0.256 18.826 19.000 0.135 0.000 0.873 247 A HN 0.748 nan 8.150 nan 0.000 0.492 248 I N 1.784 122.334 120.570 -0.033 0.000 2.330 248 I HA 0.219 4.391 4.170 0.003 0.000 0.286 248 I C -0.834 175.274 176.117 -0.014 0.000 1.025 248 I CA -0.392 60.881 61.300 -0.046 0.000 1.197 248 I CB 0.899 38.866 38.000 -0.056 0.000 1.358 248 I HN 0.128 nan 8.210 nan 0.000 0.467 249 N N 7.597 126.292 118.700 -0.008 0.000 2.791 249 N HA 0.306 5.048 4.740 0.003 0.000 0.265 249 N C -2.450 173.068 175.510 0.013 0.000 1.580 249 N CA -0.956 52.098 53.050 0.008 0.000 0.809 249 N CB 1.048 39.537 38.487 0.002 0.000 1.178 249 N HN 0.338 nan 8.380 nan 0.000 0.499 250 P HA 0.155 nan 4.420 nan 0.000 0.271 250 P C 0.509 177.822 177.300 0.021 0.000 1.218 250 P CA 0.034 63.147 63.100 0.022 0.000 0.780 250 P CB 1.609 33.330 31.700 0.035 0.000 0.901 251 K N 0.000 120.408 120.400 0.014 0.000 2.780 251 K HA 0.000 4.322 4.320 0.003 0.000 0.191 251 K CA 0.000 56.294 56.287 0.012 0.000 0.838 251 K CB 0.000 32.505 32.500 0.008 0.000 1.064 251 K HN 0.000 nan 8.250 nan 0.000 0.543