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 2c8b_1_X 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 PISAFAGALE MLLPRHSTYH IDDMRLSSDG KQIIITATMM DATA SEQUENCE G 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 0.000 174.551 174.700 -0.249 0.000 1.109 45 T CA 0.000 62.052 62.100 -0.079 0.000 1.349 45 T CB 0.000 68.834 68.868 -0.056 0.000 0.612 46 Y N 1.189 121.454 120.300 -0.060 0.000 2.341 46 Y HA 0.574 5.124 4.550 0.001 0.000 0.338 46 Y C 0.582 176.404 175.900 -0.130 0.000 0.965 46 Y CA -0.900 57.151 58.100 -0.081 0.000 1.108 46 Y CB 2.038 40.457 38.460 -0.070 0.000 1.180 46 Y HN 0.867 nan 8.280 nan 0.000 0.458 47 Q N 3.306 123.048 119.800 -0.097 0.000 2.271 47 Q HA 0.047 4.393 4.340 0.010 0.000 0.273 47 Q C -0.759 175.075 176.000 -0.277 0.000 1.051 47 Q CA 0.216 55.853 55.803 -0.277 0.000 0.901 47 Q CB 0.552 29.000 28.738 -0.484 0.000 1.174 47 Q HN 0.684 nan 8.270 nan 0.000 0.385 48 E N 4.772 124.833 120.200 -0.232 0.000 2.145 48 E HA 0.233 4.589 4.350 0.010 0.000 0.262 48 E C -1.255 175.265 176.600 -0.134 0.000 0.883 48 E CA -0.783 55.576 56.400 -0.069 0.000 0.748 48 E CB 0.547 30.298 29.700 0.086 0.000 1.140 48 E HN 0.596 nan 8.360 nan 0.000 0.417 49 F N 2.313 122.286 119.950 0.038 0.000 2.538 49 F HA 0.056 4.588 4.527 0.008 0.000 0.371 49 F C 1.795 177.603 175.800 0.013 0.000 1.087 49 F CA 0.452 58.451 58.000 -0.001 0.000 1.250 49 F CB 1.257 40.245 39.000 -0.019 0.000 1.110 49 F HN 0.487 nan 8.300 nan 0.000 0.570 50 T N -1.640 113.013 114.554 0.165 0.000 3.040 50 T HA 0.144 4.500 4.350 0.010 0.000 0.266 50 T C 0.116 174.860 174.700 0.073 0.000 1.005 50 T CA -0.372 61.777 62.100 0.081 0.000 0.906 50 T CB -0.183 68.710 68.868 0.042 0.000 1.082 50 T HN 0.495 nan 8.240 nan 0.000 0.531 51 N N 0.691 119.461 118.700 0.117 0.000 2.410 51 N HA 0.295 5.041 4.740 0.010 0.000 0.287 51 N C 0.341 175.885 175.510 0.057 0.000 1.044 51 N CA -0.409 52.686 53.050 0.075 0.000 0.881 51 N CB 2.276 40.809 38.487 0.077 0.000 1.405 51 N HN 0.170 nan 8.380 nan 0.000 0.490 52 I N 2.858 123.438 120.570 0.016 0.000 2.361 52 I HA -0.200 3.976 4.170 0.010 0.000 0.251 52 I C 0.962 177.064 176.117 -0.026 0.000 1.133 52 I CA 1.389 62.682 61.300 -0.012 0.000 1.413 52 I CB 0.287 38.278 38.000 -0.016 0.000 1.073 52 I HN 0.503 nan 8.210 nan 0.000 0.424 53 D N 0.272 120.668 120.400 -0.007 0.000 2.117 53 D HA -0.253 4.392 4.640 0.010 0.000 0.198 53 D C 1.954 178.246 176.300 -0.014 0.000 0.982 53 D CA 1.147 55.143 54.000 -0.008 0.000 0.828 53 D CB -0.321 40.482 40.800 0.006 0.000 0.967 53 D HN 0.529 nan 8.370 nan 0.000 0.464 54 Q N 0.390 120.198 119.800 0.014 0.000 2.084 54 Q HA -0.126 4.220 4.340 0.010 0.000 0.202 54 Q C 2.059 177.963 176.000 -0.159 0.000 0.978 54 Q CA 1.451 57.283 55.803 0.048 0.000 0.844 54 Q CB 0.002 28.860 28.738 0.200 0.000 0.898 54 Q HN 0.191 nan 8.270 nan 0.000 0.426 55 A N 1.297 123.889 122.820 -0.380 0.000 1.877 55 A HA -0.236 4.090 4.320 0.010 0.000 0.216 55 A C 2.026 179.363 177.584 -0.412 0.000 1.186 55 A CA 1.792 53.305 52.037 -0.873 0.000 0.620 55 A CB -0.600 18.083 19.000 -0.527 0.000 0.822 55 A HN 0.389 nan 8.150 nan 0.000 0.443 56 K N -0.320 119.971 120.400 -0.181 0.000 2.032 56 K HA -0.120 4.206 4.320 0.010 0.000 0.209 56 K C 2.138 178.655 176.600 -0.138 0.000 1.048 56 K CA 1.404 57.639 56.287 -0.086 0.000 0.927 56 K CB -0.373 32.118 32.500 -0.014 0.000 0.712 56 K HN 0.356 nan 8.250 nan 0.000 0.441 57 A N 0.407 123.174 122.820 -0.089 0.000 1.908 57 A HA -0.205 4.120 4.320 0.010 0.000 0.218 57 A C 1.967 179.508 177.584 -0.072 0.000 1.181 57 A CA 1.581 53.584 52.037 -0.056 0.000 0.627 57 A CB -1.100 17.901 19.000 0.002 0.000 0.818 57 A HN 0.751 nan 8.150 nan 0.000 0.445 58 W N 0.520 121.661 121.300 -0.266 0.000 2.379 58 W HA -0.002 4.661 4.660 0.006 0.000 0.307 58 W C 2.232 178.535 176.519 -0.361 0.000 1.200 58 W CA 1.917 59.131 57.345 -0.219 0.000 1.297 58 W CB -0.458 28.916 29.460 -0.144 0.000 1.140 58 W HN 0.259 nan 8.180 nan 0.000 0.507 59 G N 0.540 109.078 108.800 -0.438 0.000 2.421 59 G HA2 -0.332 3.634 3.960 0.010 0.000 0.216 59 G HA3 -0.332 3.634 3.960 0.010 0.000 0.216 59 G C 1.419 175.726 174.900 -0.988 0.000 1.171 59 G CA 1.298 45.597 45.100 -1.335 0.000 0.775 59 G HN 0.228 nan 8.290 nan 0.000 0.543 60 N N 1.319 119.686 118.700 -0.556 0.000 2.149 60 N HA -0.094 4.652 4.740 0.010 0.000 0.188 60 N C 2.460 177.859 175.510 -0.185 0.000 1.019 60 N CA 1.313 54.260 53.050 -0.172 0.000 0.857 60 N CB -0.542 37.898 38.487 -0.078 0.000 0.997 60 N HN 0.316 nan 8.380 nan 0.000 0.426 61 A N 1.123 123.772 122.820 -0.286 0.000 1.933 61 A HA -0.157 4.168 4.320 0.010 0.000 0.218 61 A C 2.113 179.458 177.584 -0.400 0.000 1.175 61 A CA 1.182 53.044 52.037 -0.292 0.000 0.628 61 A CB -0.279 18.550 19.000 -0.285 0.000 0.814 61 A HN 0.176 nan 8.150 nan 0.000 0.444 62 Q N -1.454 118.000 119.800 -0.577 0.000 2.046 62 Q HA -0.157 4.188 4.340 0.010 0.000 0.200 62 Q C 1.942 177.366 176.000 -0.960 0.000 0.975 62 Q CA 1.807 57.221 55.803 -0.647 0.000 0.836 62 Q CB -0.882 27.474 28.738 -0.636 0.000 0.896 62 Q HN 0.858 nan 8.270 nan 0.000 0.428 63 Y N 1.923 121.725 120.300 -0.831 0.000 2.207 63 Y HA -0.200 4.355 4.550 0.008 0.000 0.287 63 Y C 1.865 177.435 175.900 -0.549 0.000 1.156 63 Y CA 1.574 59.199 58.100 -0.791 0.000 1.182 63 Y CB 0.157 38.532 38.460 -0.142 0.000 0.979 63 Y HN 0.015 nan 8.280 nan 0.000 0.521 64 K N -0.021 120.180 120.400 -0.333 0.000 2.365 64 K HA -0.099 4.227 4.320 0.010 0.000 0.199 64 K C 1.484 177.915 176.600 -0.281 0.000 1.045 64 K CA 1.069 57.201 56.287 -0.258 0.000 0.962 64 K CB 0.001 32.431 32.500 -0.117 0.000 0.759 64 K HN 0.351 nan 8.250 nan 0.000 0.469 65 K N -0.595 119.595 120.400 -0.351 0.000 2.367 65 K HA 0.035 4.361 4.320 0.010 0.000 0.194 65 K C 1.145 177.684 176.600 -0.102 0.000 1.027 65 K CA 0.123 56.283 56.287 -0.211 0.000 1.075 65 K CB 0.275 32.666 32.500 -0.182 0.000 0.845 65 K HN 0.022 nan 8.250 nan 0.000 0.529 66 Y N 0.793 120.989 120.300 -0.174 0.000 2.242 66 Y HA -0.009 4.548 4.550 0.011 0.000 0.291 66 Y C 1.728 177.546 175.900 -0.136 0.000 1.137 66 Y CA 0.809 58.817 58.100 -0.153 0.000 1.181 66 Y CB -0.775 37.567 38.460 -0.196 0.000 0.989 66 Y HN 0.226 nan 8.280 nan 0.000 0.527 67 G N 0.792 109.589 108.800 -0.006 0.000 2.295 67 G HA2 -0.297 3.669 3.960 0.010 0.000 0.287 67 G HA3 -0.297 3.669 3.960 0.010 0.000 0.287 67 G C -0.013 174.868 174.900 -0.031 0.000 1.055 67 G CA 0.144 45.225 45.100 -0.032 0.000 0.922 67 G HN 0.288 nan 8.290 nan 0.000 0.503 68 L N 0.867 122.063 121.223 -0.044 0.000 2.485 68 L HA 0.341 4.687 4.340 0.010 0.000 0.275 68 L C 1.641 178.485 176.870 -0.042 0.000 1.207 68 L CA 0.263 55.071 54.840 -0.052 0.000 0.855 68 L CB 0.628 42.651 42.059 -0.061 0.000 1.114 68 L HN 0.557 nan 8.230 nan 0.000 0.485 69 S N 1.966 117.645 115.700 -0.035 0.000 2.608 69 S HA 0.076 4.552 4.470 0.010 0.000 0.261 69 S C 0.938 175.527 174.600 -0.018 0.000 1.314 69 S CA -0.488 57.697 58.200 -0.024 0.000 0.992 69 S CB 1.133 64.321 63.200 -0.020 0.000 0.935 69 S HN 0.723 nan 8.310 nan 0.000 0.564 70 K N 0.679 121.073 120.400 -0.010 0.000 2.063 70 K HA -0.156 4.169 4.320 0.010 0.000 0.208 70 K C 2.331 178.930 176.600 -0.001 0.000 1.048 70 K CA 1.841 58.127 56.287 -0.002 0.000 0.928 70 K CB -0.637 31.863 32.500 0.001 0.000 0.713 70 K HN 0.806 nan 8.250 nan 0.000 0.442 71 S N 0.150 115.848 115.700 -0.005 0.000 2.383 71 S HA -0.127 4.349 4.470 0.010 0.000 0.227 71 S C 1.731 176.325 174.600 -0.011 0.000 1.026 71 S CA 1.065 59.262 58.200 -0.004 0.000 0.981 71 S CB -0.210 62.989 63.200 -0.002 0.000 0.818 71 S HN 0.388 nan 8.310 nan 0.000 0.472 72 E N 1.482 121.669 120.200 -0.022 0.000 2.072 72 E HA -0.111 4.245 4.350 0.010 0.000 0.191 72 E C 2.101 178.677 176.600 -0.040 0.000 0.985 72 E CA 1.157 57.531 56.400 -0.043 0.000 0.801 72 E CB -0.144 29.517 29.700 -0.065 0.000 0.750 72 E HN 0.605 nan 8.360 nan 0.000 0.452 73 K N 1.276 121.666 120.400 -0.017 0.000 2.032 73 K HA -0.229 4.097 4.320 0.010 0.000 0.209 73 K C 1.896 178.506 176.600 0.016 0.000 1.048 73 K CA 1.685 57.980 56.287 0.014 0.000 0.927 73 K CB 0.065 32.584 32.500 0.032 0.000 0.712 73 K HN 0.030 nan 8.250 nan 0.000 0.441 74 E N -0.425 119.781 120.200 0.009 0.000 2.110 74 E HA -0.200 4.156 4.350 0.010 0.000 0.193 74 E C 1.902 178.504 176.600 0.004 0.000 0.988 74 E CA 1.117 57.523 56.400 0.009 0.000 0.804 74 E CB -0.118 29.586 29.700 0.006 0.000 0.745 74 E HN 0.469 nan 8.360 nan 0.000 0.458 75 A N 0.763 123.582 122.820 -0.002 0.000 1.930 75 A HA -0.149 4.177 4.320 0.010 0.000 0.217 75 A C 2.126 179.712 177.584 0.003 0.000 1.175 75 A CA 0.986 53.023 52.037 0.000 0.000 0.627 75 A CB -0.445 18.548 19.000 -0.012 0.000 0.815 75 A HN 0.142 nan 8.150 nan 0.000 0.443 76 I N -0.567 119.992 120.570 -0.019 0.000 2.252 76 I HA -0.188 3.988 4.170 0.010 0.000 0.245 76 I C 2.335 178.487 176.117 0.058 0.000 1.102 76 I CA 0.942 62.238 61.300 -0.006 0.000 1.385 76 I CB -0.297 37.680 38.000 -0.039 0.000 1.064 76 I HN 0.140 nan 8.210 nan 0.000 0.414 77 V N -0.150 119.785 119.914 0.035 0.000 2.287 77 V HA -0.326 3.800 4.120 0.010 0.000 0.248 77 V C 2.591 178.665 176.094 -0.033 0.000 1.053 77 V CA 2.293 64.607 62.300 0.023 0.000 1.027 77 V CB -0.659 31.179 31.823 0.025 0.000 0.646 77 V HN 0.433 nan 8.190 nan 0.000 0.447 78 S N -1.412 114.271 115.700 -0.027 0.000 2.383 78 S HA -0.254 4.221 4.470 0.010 0.000 0.229 78 S C 1.960 176.525 174.600 -0.059 0.000 1.030 78 S CA 1.952 60.115 58.200 -0.061 0.000 1.002 78 S CB -0.423 62.764 63.200 -0.020 0.000 0.829 78 S HN 0.708 nan 8.310 nan 0.000 0.467 79 Y N 2.462 122.702 120.300 -0.099 0.000 2.200 79 Y HA -0.137 4.420 4.550 0.012 0.000 0.290 79 Y C 2.655 178.506 175.900 -0.080 0.000 1.137 79 Y CA 2.270 60.311 58.100 -0.098 0.000 1.163 79 Y CB -1.071 37.286 38.460 -0.171 0.000 0.988 79 Y HN 0.449 nan 8.280 nan 0.000 0.518 80 T N -2.109 112.353 114.554 -0.153 0.000 2.833 80 T HA -0.165 4.191 4.350 0.010 0.000 0.269 80 T C 1.703 176.254 174.700 -0.250 0.000 1.054 80 T CA 1.668 63.670 62.100 -0.165 0.000 1.135 80 T CB -0.347 68.558 68.868 0.061 0.000 0.869 80 T HN 0.320 nan 8.240 nan 0.000 0.466 81 K N 0.973 121.129 120.400 -0.408 0.000 2.296 81 K HA 0.165 4.491 4.320 0.010 0.000 0.200 81 K C 1.276 177.635 176.600 -0.401 0.000 1.048 81 K CA 0.883 56.751 56.287 -0.699 0.000 0.966 81 K CB 0.257 32.276 32.500 -0.801 0.000 0.754 81 K HN 0.254 nan 8.250 nan 0.000 0.466 82 S N -0.336 115.169 115.700 -0.325 0.000 2.843 82 S HA 0.258 4.734 4.470 0.010 0.000 0.249 82 S C 0.874 175.308 174.600 -0.276 0.000 1.047 82 S CA -0.199 57.861 58.200 -0.232 0.000 1.042 82 S CB 1.128 64.233 63.200 -0.157 0.000 0.936 82 S HN 0.291 nan 8.310 nan 0.000 0.531 83 A N 2.447 125.000 122.820 -0.445 0.000 1.865 83 A HA -0.137 4.188 4.320 0.010 0.000 0.217 83 A C 2.307 179.792 177.584 -0.165 0.000 1.191 83 A CA 2.283 53.935 52.037 -0.641 0.000 0.623 83 A CB -1.055 17.557 19.000 -0.647 0.000 0.826 83 A HN 0.648 nan 8.150 nan 0.000 0.444 84 S N 0.003 115.659 115.700 -0.073 0.000 2.382 84 S HA -0.181 4.295 4.470 0.010 0.000 0.228 84 S C 1.634 176.256 174.600 0.037 0.000 1.027 84 S CA 1.583 59.797 58.200 0.023 0.000 0.991 84 S CB -0.417 62.801 63.200 0.029 0.000 0.823 84 S HN 0.574 nan 8.310 nan 0.000 0.469 85 E N 1.501 121.701 120.200 -0.001 0.000 2.072 85 E HA 0.130 4.485 4.350 0.010 0.000 0.190 85 E C 1.966 178.584 176.600 0.030 0.000 0.982 85 E CA 1.045 57.447 56.400 0.003 0.000 0.803 85 E CB -0.454 29.228 29.700 -0.030 0.000 0.755 85 E HN 0.587 nan 8.360 nan 0.000 0.453 86 I N 1.130 121.736 120.570 0.059 0.000 2.252 86 I HA -0.249 3.927 4.170 0.010 0.000 0.245 86 I C 1.651 177.917 176.117 0.249 0.000 1.102 86 I CA 0.762 62.157 61.300 0.157 0.000 1.385 86 I CB -0.237 37.925 38.000 0.269 0.000 1.064 86 I HN 0.103 nan 8.210 nan 0.000 0.414 87 N N 1.164 120.029 118.700 0.275 0.000 2.223 87 N HA -0.124 4.621 4.740 0.010 0.000 0.185 87 N C 1.883 177.518 175.510 0.209 0.000 1.016 87 N CA 1.495 54.719 53.050 0.289 0.000 0.863 87 N CB -0.697 37.966 38.487 0.294 0.000 0.983 87 N HN 0.432 nan 8.380 nan 0.000 0.429 88 G N 1.712 110.603 108.800 0.151 0.000 2.421 88 G HA2 -0.221 3.745 3.960 0.010 0.000 0.216 88 G HA3 -0.221 3.745 3.960 0.010 0.000 0.216 88 G C 1.626 176.591 174.900 0.109 0.000 1.171 88 G CA 0.630 45.800 45.100 0.116 0.000 0.775 88 G HN 0.210 nan 8.290 nan 0.000 0.543 89 K N 0.319 120.777 120.400 0.097 0.000 2.148 89 K HA 0.111 4.436 4.320 0.010 0.000 0.204 89 K C 2.514 179.271 176.600 0.262 0.000 1.050 89 K CA 0.411 56.757 56.287 0.098 0.000 0.942 89 K CB -0.534 31.901 32.500 -0.109 0.000 0.724 89 K HN 0.353 nan 8.250 nan 0.000 0.446 90 L N 0.423 121.823 121.223 0.295 0.000 2.083 90 L HA -0.135 4.211 4.340 0.010 0.000 0.209 90 L C 2.637 179.571 176.870 0.107 0.000 1.083 90 L CA 1.200 56.193 54.840 0.254 0.000 0.752 90 L CB -0.305 41.900 42.059 0.244 0.000 0.899 90 L HN 0.138 nan 8.230 nan 0.000 0.433 91 R N -0.317 120.270 120.500 0.146 0.000 2.075 91 R HA -0.150 4.196 4.340 0.010 0.000 0.232 91 R C 2.301 178.568 176.300 -0.055 0.000 1.126 91 R CA 1.277 57.450 56.100 0.123 0.000 0.963 91 R CB -0.248 30.177 30.300 0.208 0.000 0.858 91 R HN 0.490 nan 8.270 nan 0.000 0.435 92 Q N -0.065 119.740 119.800 0.007 0.000 2.167 92 Q HA -0.050 4.296 4.340 0.010 0.000 0.202 92 Q C 1.229 177.195 176.000 -0.058 0.000 0.970 92 Q CA 0.888 56.687 55.803 -0.008 0.000 0.855 92 Q CB 0.080 28.838 28.738 0.033 0.000 0.911 92 Q HN 0.362 nan 8.270 nan 0.000 0.438 93 N N 0.347 119.011 118.700 -0.061 0.000 2.280 93 N HA 0.036 4.782 4.740 0.010 0.000 0.192 93 N C -0.632 174.729 175.510 -0.249 0.000 1.109 93 N CA 0.137 53.139 53.050 -0.080 0.000 0.855 93 N CB 0.554 39.068 38.487 0.044 0.000 0.974 93 N HN 0.128 nan 8.380 nan 0.000 0.482 94 K N -0.060 120.006 120.400 -0.556 0.000 3.077 94 K HA -0.222 4.104 4.320 0.010 0.000 0.264 94 K C 0.726 177.044 176.600 -0.469 0.000 1.008 94 K CA 0.430 56.046 56.287 -1.117 0.000 0.740 94 K CB -1.851 30.303 32.500 -0.576 0.000 1.273 94 K HN 0.448 nan 8.250 nan 0.000 0.477 95 G N -1.251 107.409 108.800 -0.233 0.000 2.176 95 G HA2 -0.311 3.654 3.960 0.010 0.000 0.253 95 G HA3 -0.311 3.654 3.960 0.010 0.000 0.253 95 G C 0.166 174.965 174.900 -0.169 0.000 0.979 95 G CA 0.063 45.159 45.100 -0.007 0.000 0.641 95 G HN 0.258 nan 8.290 nan 0.000 0.530 96 V N 2.330 122.120 119.914 -0.208 0.000 2.389 96 V HA 0.436 4.562 4.120 0.010 0.000 0.264 96 V C 1.580 177.408 176.094 -0.442 0.000 1.049 96 V CA 0.390 62.543 62.300 -0.245 0.000 0.932 96 V CB 0.887 32.614 31.823 -0.161 0.000 1.011 96 V HN 0.550 nan 8.190 nan 0.000 0.475 97 I N 1.123 121.359 120.570 -0.555 0.000 3.956 97 I HA 0.193 4.369 4.170 0.010 0.000 0.333 97 I C 1.582 177.369 176.117 -0.551 0.000 1.302 97 I CA 0.468 61.145 61.300 -1.039 0.000 1.122 97 I CB -0.355 37.168 38.000 -0.795 0.000 1.013 97 I HN 0.592 nan 8.210 nan 0.000 0.405 98 N N 2.276 120.809 118.700 -0.279 0.000 2.149 98 N HA -0.148 4.598 4.740 0.010 0.000 0.188 98 N C 1.894 177.383 175.510 -0.034 0.000 1.019 98 N CA 1.357 54.335 53.050 -0.120 0.000 0.857 98 N CB -0.063 38.373 38.487 -0.086 0.000 0.997 98 N HN 0.585 nan 8.380 nan 0.000 0.426 99 G N -0.509 108.290 108.800 -0.002 0.000 2.813 99 G HA2 -0.006 3.960 3.960 0.010 0.000 0.209 99 G HA3 -0.006 3.960 3.960 0.010 0.000 0.209 99 G C 0.241 175.303 174.900 0.271 0.000 1.150 99 G CA -0.300 44.868 45.100 0.114 0.000 0.785 99 G HN 0.083 nan 8.290 nan 0.000 0.535 100 F N 1.245 121.200 119.950 0.008 0.000 2.490 100 F HA 0.311 4.845 4.527 0.011 0.000 0.336 100 F C -1.509 174.299 175.800 0.014 0.000 1.178 100 F CA -3.164 54.845 58.000 0.015 0.000 1.301 100 F CB -0.036 38.979 39.000 0.026 0.000 1.175 100 F HN -0.107 nan 8.300 nan 0.000 0.593 101 P HA 0.022 nan 4.420 nan 0.000 0.268 101 P C 0.619 177.983 177.300 0.108 0.000 1.208 101 P CA 0.211 63.368 63.100 0.094 0.000 0.777 101 P CB 0.345 32.068 31.700 0.038 0.000 0.875 102 S N 1.296 117.039 115.700 0.071 0.000 2.359 102 S HA -0.227 4.248 4.470 0.010 0.000 0.224 102 S C 1.519 176.158 174.600 0.064 0.000 1.035 102 S CA 1.420 59.658 58.200 0.062 0.000 1.018 102 S CB -1.120 62.104 63.200 0.041 0.000 0.876 102 S HN 0.408 nan 8.310 nan 0.000 0.448 103 N N 1.584 120.316 118.700 0.053 0.000 2.166 103 N HA -0.020 4.726 4.740 0.010 0.000 0.186 103 N C 1.700 177.251 175.510 0.068 0.000 1.019 103 N CA 1.243 54.322 53.050 0.048 0.000 0.856 103 N CB -0.564 37.941 38.487 0.031 0.000 0.993 103 N HN 0.359 nan 8.380 nan 0.000 0.426 104 L N 1.546 122.822 121.223 0.089 0.000 2.093 104 L HA 0.051 4.396 4.340 0.010 0.000 0.208 104 L C 2.044 179.040 176.870 0.209 0.000 1.085 104 L CA 1.048 55.969 54.840 0.135 0.000 0.755 104 L CB -0.404 41.722 42.059 0.111 0.000 0.904 104 L HN 0.050 nan 8.230 nan 0.000 0.435 105 I N -0.565 120.125 120.570 0.199 0.000 2.226 105 I HA -0.288 3.888 4.170 0.010 0.000 0.245 105 I C 2.435 178.614 176.117 0.104 0.000 1.100 105 I CA 1.207 62.599 61.300 0.153 0.000 1.374 105 I CB -0.330 37.728 38.000 0.097 0.000 1.057 105 I HN 0.230 nan 8.210 nan 0.000 0.413 106 K N 1.100 121.551 120.400 0.084 0.000 2.057 106 K HA -0.181 4.145 4.320 0.010 0.000 0.206 106 K C 2.066 178.705 176.600 0.066 0.000 1.050 106 K CA 1.588 57.911 56.287 0.060 0.000 0.935 106 K CB -0.238 32.289 32.500 0.045 0.000 0.715 106 K HN 0.303 nan 8.250 nan 0.000 0.439 107 Q N -0.499 119.349 119.800 0.081 0.000 2.050 107 Q HA -0.116 4.229 4.340 0.010 0.000 0.202 107 Q C 2.001 178.064 176.000 0.104 0.000 0.980 107 Q CA 1.772 57.623 55.803 0.080 0.000 0.840 107 Q CB -0.064 28.727 28.738 0.088 0.000 0.898 107 Q HN 0.111 nan 8.270 nan 0.000 0.424 108 V N 1.062 121.072 119.914 0.160 0.000 2.343 108 V HA -0.250 3.876 4.120 0.010 0.000 0.247 108 V C 1.858 178.051 176.094 0.166 0.000 1.051 108 V CA 1.886 64.316 62.300 0.217 0.000 1.036 108 V CB -0.437 31.546 31.823 0.267 0.000 0.654 108 V HN 0.353 nan 8.190 nan 0.000 0.451 109 E N -0.189 120.075 120.200 0.107 0.000 2.107 109 E HA -0.138 4.218 4.350 0.010 0.000 0.191 109 E C 2.255 178.894 176.600 0.065 0.000 0.982 109 E CA 0.953 57.398 56.400 0.074 0.000 0.809 109 E CB -0.131 29.596 29.700 0.045 0.000 0.756 109 E HN 0.490 nan 8.360 nan 0.000 0.459 110 L N 0.511 121.763 121.223 0.049 0.000 2.017 110 L HA -0.200 4.146 4.340 0.010 0.000 0.208 110 L C 2.479 179.351 176.870 0.003 0.000 1.073 110 L CA 0.508 55.359 54.840 0.020 0.000 0.745 110 L CB -0.291 41.773 42.059 0.008 0.000 0.894 110 L HN 0.213 nan 8.230 nan 0.000 0.432 111 L N -0.065 121.165 121.223 0.012 0.000 2.017 111 L HA -0.245 4.101 4.340 0.010 0.000 0.208 111 L C 2.067 179.001 176.870 0.106 0.000 1.073 111 L CA 1.922 56.736 54.840 -0.043 0.000 0.745 111 L CB -0.790 41.202 42.059 -0.110 0.000 0.894 111 L HN 0.218 nan 8.230 nan 0.000 0.432 112 D N -0.324 120.217 120.400 0.234 0.000 2.123 112 D HA -0.243 4.403 4.640 0.010 0.000 0.196 112 D C 2.165 178.610 176.300 0.241 0.000 0.992 112 D CA 1.505 55.694 54.000 0.315 0.000 0.833 112 D CB -0.055 40.855 40.800 0.183 0.000 0.954 112 D HN 0.378 nan 8.370 nan 0.000 0.455 113 K N 0.532 121.001 120.400 0.114 0.000 2.228 113 K HA -0.055 4.271 4.320 0.010 0.000 0.202 113 K C 2.028 178.641 176.600 0.021 0.000 1.051 113 K CA 0.856 57.182 56.287 0.065 0.000 0.960 113 K CB 0.138 32.657 32.500 0.032 0.000 0.743 113 K HN 0.074 nan 8.250 nan 0.000 0.458 114 S N -0.133 115.535 115.700 -0.052 0.000 2.419 114 S HA -0.135 4.341 4.470 0.010 0.000 0.233 114 S C 1.646 176.098 174.600 -0.248 0.000 1.016 114 S CA 0.723 58.813 58.200 -0.184 0.000 0.974 114 S CB -0.556 62.468 63.200 -0.292 0.000 0.786 114 S HN 0.249 nan 8.310 nan 0.000 0.492 115 F N 2.895 122.801 119.950 -0.074 0.000 2.333 115 F HA 0.071 4.612 4.527 0.024 0.000 0.300 115 F C 2.157 177.916 175.800 -0.068 0.000 1.083 115 F CA 0.502 58.454 58.000 -0.080 0.000 1.395 115 F CB -0.789 38.194 39.000 -0.029 0.000 1.056 115 F HN 0.198 nan 8.300 nan 0.000 0.529 116 N N 0.573 119.332 118.700 0.098 0.000 2.192 116 N HA -0.185 4.560 4.740 0.010 0.000 0.188 116 N C 1.436 176.954 175.510 0.012 0.000 1.013 116 N CA 1.312 54.392 53.050 0.050 0.000 0.863 116 N CB -0.298 38.207 38.487 0.030 0.000 0.990 116 N HN 0.337 nan 8.380 nan 0.000 0.430 117 K N -0.642 119.728 120.400 -0.049 0.000 2.361 117 K HA 0.255 4.581 4.320 0.010 0.000 0.194 117 K C 0.126 176.632 176.600 -0.157 0.000 1.032 117 K CA 0.240 56.485 56.287 -0.070 0.000 1.048 117 K CB 0.475 32.921 32.500 -0.090 0.000 0.842 117 K HN 0.110 nan 8.250 nan 0.000 0.526 118 M N 1.818 121.265 119.600 -0.255 0.000 2.065 118 M HA 0.277 4.763 4.480 0.010 0.000 0.332 118 M C -1.092 175.200 176.300 -0.013 0.000 0.988 118 M CA -0.161 54.864 55.300 -0.459 0.000 0.944 118 M CB 1.148 33.295 32.600 -0.755 0.000 1.357 118 M HN -0.203 nan 8.290 nan 0.000 0.388 119 K N 0.780 121.240 120.400 0.099 0.000 2.375 119 K HA 0.469 4.794 4.320 0.010 0.000 0.249 119 K C -0.299 176.429 176.600 0.213 0.000 0.942 119 K CA -0.642 55.739 56.287 0.157 0.000 0.806 119 K CB 2.764 35.336 32.500 0.119 0.000 1.227 119 K HN 0.308 nan 8.250 nan 0.000 0.430 120 T N 2.310 117.011 114.554 0.245 0.000 2.851 120 T HA 0.188 4.544 4.350 0.010 0.000 0.298 120 T C -1.651 173.203 174.700 0.256 0.000 0.977 120 T CA -1.741 60.555 62.100 0.326 0.000 1.126 120 T CB 0.610 69.718 68.868 0.400 0.000 0.916 120 T HN 0.329 nan 8.240 nan 0.000 0.529 121 P HA 0.119 nan 4.420 nan 0.000 0.249 121 P C -0.140 177.280 177.300 0.201 0.000 1.229 121 P CA 0.395 63.612 63.100 0.195 0.000 0.788 121 P CB 0.092 31.886 31.700 0.157 0.000 1.072 122 E N -1.418 118.933 120.200 0.251 0.000 2.430 122 E HA 0.332 4.688 4.350 0.010 0.000 0.279 122 E C -1.006 175.646 176.600 0.086 0.000 1.003 122 E CA -1.128 55.355 56.400 0.138 0.000 0.801 122 E CB 0.197 29.979 29.700 0.137 0.000 1.313 122 E HN -0.324 nan 8.360 nan 0.000 0.459 123 N N 0.983 119.649 118.700 -0.056 0.000 2.411 123 N HA 0.196 4.942 4.740 0.010 0.000 0.261 123 N C -0.753 174.745 175.510 -0.019 0.000 1.248 123 N CA 0.403 53.357 53.050 -0.160 0.000 0.885 123 N CB 0.318 38.402 38.487 -0.671 0.000 1.062 123 N HN 0.550 nan 8.380 nan 0.000 0.471 124 I N 1.498 122.183 120.570 0.192 0.000 2.802 124 I HA 0.304 4.480 4.170 0.010 0.000 0.298 124 I C -1.176 175.037 176.117 0.160 0.000 1.176 124 I CA -0.855 60.507 61.300 0.104 0.000 1.025 124 I CB 1.427 39.450 38.000 0.039 0.000 1.243 124 I HN 0.153 nan 8.210 nan 0.000 0.424 125 M N 7.341 126.960 119.600 0.032 0.000 2.157 125 M HA 0.492 4.978 4.480 0.010 0.000 0.354 125 M C -0.914 175.309 176.300 -0.128 0.000 1.170 125 M CA -0.305 54.924 55.300 -0.118 0.000 1.060 125 M CB 0.902 33.389 32.600 -0.189 0.000 1.615 125 M HN 0.382 nan 8.290 nan 0.000 0.460 126 L N 2.810 123.915 121.223 -0.197 0.000 2.341 126 L HA 0.691 5.037 4.340 0.010 0.000 0.267 126 L C -1.112 175.588 176.870 -0.283 0.000 1.009 126 L CA -0.647 54.174 54.840 -0.033 0.000 0.819 126 L CB 1.975 44.130 42.059 0.159 0.000 1.323 126 L HN 0.459 nan 8.230 nan 0.000 0.425 127 F N 0.614 120.660 119.950 0.161 0.000 2.546 127 F HA 0.681 5.219 4.527 0.017 0.000 0.320 127 F C -0.020 175.756 175.800 -0.041 0.000 1.076 127 F CA -0.657 57.366 58.000 0.039 0.000 0.928 127 F CB 2.022 41.090 39.000 0.114 0.000 1.189 127 F HN 0.261 nan 8.300 nan 0.000 0.465 128 R N 0.678 121.046 120.500 -0.220 0.000 2.584 128 R HA 0.623 4.969 4.340 0.010 0.000 0.276 128 R C -0.965 174.744 176.300 -0.985 0.000 1.046 128 R CA -0.776 54.950 56.100 -0.623 0.000 0.906 128 R CB 2.178 32.355 30.300 -0.206 0.000 1.215 128 R HN 0.899 nan 8.270 nan 0.000 0.449 129 G N 1.929 109.814 108.800 -1.526 0.000 2.388 129 G HA2 0.463 4.429 3.960 0.010 0.000 0.330 129 G HA3 0.463 4.429 3.960 0.010 0.000 0.330 129 G C -1.011 173.654 174.900 -0.393 0.000 1.142 129 G CA -0.227 44.405 45.100 -0.781 0.000 0.908 129 G HN 0.533 nan 8.290 nan 0.000 0.473 130 D N 0.106 120.336 120.400 -0.283 0.000 2.596 130 D HA 0.286 4.932 4.640 0.010 0.000 0.234 130 D C -0.981 175.282 176.300 -0.062 0.000 1.181 130 D CA -0.410 53.473 54.000 -0.196 0.000 0.856 130 D CB 2.836 43.380 40.800 -0.426 0.000 1.498 130 D HN 0.247 nan 8.370 nan 0.000 0.446 131 D N 0.182 120.595 120.400 0.022 0.000 2.388 131 D HA 0.229 4.874 4.640 0.010 0.000 0.254 131 D C -1.479 174.887 176.300 0.110 0.000 1.111 131 D CA -1.522 52.517 54.000 0.065 0.000 0.993 131 D CB 1.102 41.949 40.800 0.078 0.000 1.118 131 D HN -0.081 nan 8.370 nan 0.000 0.502 132 P HA -0.155 nan 4.420 nan 0.000 0.216 132 P C 0.937 178.349 177.300 0.188 0.000 1.150 132 P CA 1.630 64.820 63.100 0.150 0.000 0.843 132 P CB 0.132 31.923 31.700 0.152 0.000 0.787 133 A N -1.427 121.497 122.820 0.172 0.000 2.070 133 A HA -0.231 4.095 4.320 0.010 0.000 0.220 133 A C 2.127 179.814 177.584 0.171 0.000 1.159 133 A CA 1.181 53.321 52.037 0.171 0.000 0.656 133 A CB -1.866 17.216 19.000 0.137 0.000 0.800 133 A HN 0.213 nan 8.150 nan 0.000 0.453 134 Y N 0.561 120.892 120.300 0.052 0.000 2.241 134 Y HA -0.175 4.378 4.550 0.005 0.000 0.286 134 Y C 1.584 177.472 175.900 -0.019 0.000 1.166 134 Y CA 1.894 59.999 58.100 0.007 0.000 1.203 134 Y CB -0.226 38.206 38.460 -0.047 0.000 0.977 134 Y HN 0.253 nan 8.280 nan 0.000 0.529 135 L N -0.101 121.057 121.223 -0.109 0.000 2.554 135 L HA 0.271 4.616 4.340 0.010 0.000 0.226 135 L C 0.918 177.958 176.870 0.284 0.000 1.137 135 L CA 0.404 55.159 54.840 -0.141 0.000 0.863 135 L CB -0.622 41.213 42.059 -0.373 0.000 0.985 135 L HN 0.415 nan 8.230 nan 0.000 0.451 136 G N -0.974 107.983 108.800 0.262 0.000 2.335 136 G HA2 -0.124 3.842 3.960 0.010 0.000 0.592 136 G HA3 -0.124 3.842 3.960 0.010 0.000 0.592 136 G C 0.432 175.476 174.900 0.239 0.000 1.442 136 G CA -0.203 45.066 45.100 0.281 0.000 0.976 136 G HN 0.009 nan 8.290 nan 0.000 0.652 137 T N -1.529 113.106 114.554 0.135 0.000 2.803 137 T HA -0.130 4.226 4.350 0.010 0.000 0.269 137 T C 1.943 176.673 174.700 0.050 0.000 1.052 137 T CA 2.142 64.295 62.100 0.088 0.000 1.136 137 T CB -0.216 68.683 68.868 0.052 0.000 0.864 137 T HN 0.976 nan 8.240 nan 0.000 0.467 138 E N 0.710 120.905 120.200 -0.008 0.000 2.338 138 E HA -0.095 4.261 4.350 0.010 0.000 0.197 138 E C 1.264 177.689 176.600 -0.292 0.000 1.007 138 E CA 0.789 57.084 56.400 -0.177 0.000 0.849 138 E CB -0.531 28.993 29.700 -0.294 0.000 0.774 138 E HN 0.627 nan 8.360 nan 0.000 0.506 139 F N 1.208 121.187 119.950 0.048 0.000 2.714 139 F HA 0.178 4.712 4.527 0.011 0.000 0.294 139 F C 2.634 178.472 175.800 0.063 0.000 1.120 139 F CA 0.190 58.227 58.000 0.062 0.000 1.398 139 F CB -0.045 39.008 39.000 0.088 0.000 1.120 139 F HN -0.007 nan 8.300 nan 0.000 0.589 140 Q N 1.239 121.161 119.800 0.203 0.000 2.096 140 Q HA -0.272 4.074 4.340 0.010 0.000 0.208 140 Q C 0.732 176.801 176.000 0.114 0.000 0.993 140 Q CA 2.511 58.403 55.803 0.148 0.000 0.862 140 Q CB -0.272 28.530 28.738 0.106 0.000 0.915 140 Q HN 0.464 nan 8.270 nan 0.000 0.416 141 N N -1.513 117.236 118.700 0.082 0.000 2.203 141 N HA 0.050 4.795 4.740 0.010 0.000 0.207 141 N C 0.140 175.684 175.510 0.057 0.000 1.130 141 N CA 0.611 53.698 53.050 0.060 0.000 0.861 141 N CB 1.009 39.518 38.487 0.038 0.000 1.005 141 N HN 0.315 nan 8.380 nan 0.000 0.507 142 T N -2.867 111.732 114.554 0.076 0.000 3.004 142 T HA 0.134 4.490 4.350 0.010 0.000 0.266 142 T C 1.308 176.088 174.700 0.134 0.000 0.986 142 T CA -0.258 61.883 62.100 0.068 0.000 0.902 142 T CB 0.000 68.867 68.868 -0.001 0.000 1.118 142 T HN -0.029 nan 8.240 nan 0.000 0.522 143 L N 0.949 122.289 121.223 0.196 0.000 2.201 143 L HA 0.470 4.815 4.340 0.010 0.000 0.212 143 L C 0.320 177.281 176.870 0.152 0.000 1.105 143 L CA 1.276 56.255 54.840 0.233 0.000 0.775 143 L CB -0.274 41.927 42.059 0.236 0.000 0.913 143 L HN 0.349 nan 8.230 nan 0.000 0.440 144 L N -0.093 121.197 121.223 0.111 0.000 2.334 144 L HA 0.367 4.713 4.340 0.010 0.000 0.273 144 L C -0.188 176.719 176.870 0.063 0.000 1.013 144 L CA -0.866 54.021 54.840 0.079 0.000 0.816 144 L CB 1.230 43.329 42.059 0.066 0.000 1.278 144 L HN -0.028 nan 8.230 nan 0.000 0.431 145 N N 0.166 118.896 118.700 0.050 0.000 2.483 145 N HA 0.058 4.803 4.740 0.010 0.000 0.269 145 N C 0.759 176.288 175.510 0.031 0.000 1.209 145 N CA -0.144 52.929 53.050 0.038 0.000 0.969 145 N CB 1.641 40.147 38.487 0.031 0.000 1.173 145 N HN 0.555 nan 8.380 nan 0.000 0.475 146 S N 0.610 116.326 115.700 0.026 0.000 2.442 146 S HA -0.138 4.338 4.470 0.010 0.000 0.236 146 S C 1.170 175.781 174.600 0.018 0.000 1.007 146 S CA 0.996 59.209 58.200 0.022 0.000 0.965 146 S CB -0.305 62.906 63.200 0.019 0.000 0.773 146 S HN 0.653 nan 8.310 nan 0.000 0.504 147 N N 0.501 119.211 118.700 0.016 0.000 2.449 147 N HA 0.161 4.907 4.740 0.010 0.000 0.191 147 N C 1.131 176.649 175.510 0.012 0.000 1.161 147 N CA 1.036 54.093 53.050 0.012 0.000 0.863 147 N CB -0.591 37.901 38.487 0.009 0.000 0.980 147 N HN 0.433 nan 8.380 nan 0.000 0.458 148 G N -0.725 108.085 108.800 0.016 0.000 2.175 148 G HA2 -0.292 3.674 3.960 0.010 0.000 0.244 148 G HA3 -0.292 3.674 3.960 0.010 0.000 0.244 148 G C 0.181 175.090 174.900 0.014 0.000 0.982 148 G CA 0.534 45.644 45.100 0.016 0.000 0.641 148 G HN 0.821 nan 8.290 nan 0.000 0.527 149 T N -0.089 114.472 114.554 0.012 0.000 2.904 149 T HA 0.664 5.020 4.350 0.010 0.000 0.290 149 T C 0.730 175.442 174.700 0.019 0.000 1.018 149 T CA -0.870 61.234 62.100 0.006 0.000 1.075 149 T CB 1.681 70.547 68.868 -0.002 0.000 0.986 149 T HN 0.376 nan 8.240 nan 0.000 0.523 150 I N 3.240 123.818 120.570 0.013 0.000 2.683 150 I HA 0.034 4.210 4.170 0.010 0.000 0.286 150 I C 1.229 177.379 176.117 0.055 0.000 1.175 150 I CA -0.223 61.102 61.300 0.043 0.000 1.429 150 I CB -0.494 37.523 38.000 0.027 0.000 1.371 150 I HN 0.832 nan 8.210 nan 0.000 0.569 151 N N 6.433 125.188 118.700 0.092 0.000 2.468 151 N HA -0.015 4.730 4.740 0.010 0.000 0.265 151 N C 0.829 176.424 175.510 0.140 0.000 1.199 151 N CA 0.068 53.177 53.050 0.098 0.000 0.928 151 N CB 0.875 39.425 38.487 0.104 0.000 1.059 151 N HN 0.489 nan 8.380 nan 0.000 0.467 152 K N 1.957 122.425 120.400 0.113 0.000 2.155 152 K HA -0.053 4.273 4.320 0.010 0.000 0.203 152 K C 1.566 178.299 176.600 0.221 0.000 1.052 152 K CA 1.152 57.530 56.287 0.152 0.000 0.948 152 K CB 0.162 32.709 32.500 0.079 0.000 0.728 152 K HN 0.545 nan 8.250 nan 0.000 0.448 153 T N 1.073 115.719 114.554 0.153 0.000 2.777 153 T HA -0.103 4.253 4.350 0.010 0.000 0.266 153 T C 1.981 176.779 174.700 0.164 0.000 1.040 153 T CA 1.291 63.471 62.100 0.133 0.000 1.141 153 T CB -0.159 68.760 68.868 0.084 0.000 0.868 153 T HN 0.290 nan 8.240 nan 0.000 0.444 154 A N 1.138 124.076 122.820 0.197 0.000 1.933 154 A HA -0.054 4.272 4.320 0.010 0.000 0.218 154 A C 2.001 179.783 177.584 0.331 0.000 1.175 154 A CA 1.437 53.649 52.037 0.291 0.000 0.628 154 A CB -0.967 18.214 19.000 0.303 0.000 0.814 154 A HN 0.522 nan 8.150 nan 0.000 0.444 155 F N 0.910 120.941 119.950 0.134 0.000 2.102 155 F HA -0.172 4.361 4.527 0.010 0.000 0.298 155 F C 2.144 177.992 175.800 0.079 0.000 1.105 155 F CA 2.186 60.232 58.000 0.078 0.000 1.239 155 F CB -0.349 38.678 39.000 0.045 0.000 0.991 155 F HN 0.436 nan 8.300 nan 0.000 0.474 156 E N 0.408 120.609 120.200 0.000 0.000 2.085 156 E HA -0.268 4.088 4.350 0.010 0.000 0.194 156 E C 2.119 178.652 176.600 -0.112 0.000 0.994 156 E CA 1.627 57.961 56.400 -0.110 0.000 0.801 156 E CB -0.121 29.614 29.700 0.058 0.000 0.743 156 E HN 0.497 nan 8.360 nan 0.000 0.453 157 K N -0.074 120.344 120.400 0.030 0.000 2.097 157 K HA -0.057 4.269 4.320 0.010 0.000 0.205 157 K C 2.155 178.839 176.600 0.141 0.000 1.050 157 K CA 0.922 57.275 56.287 0.109 0.000 0.938 157 K CB -0.080 32.536 32.500 0.193 0.000 0.718 157 K HN 0.120 nan 8.250 nan 0.000 0.442 158 A N 1.830 124.690 122.820 0.067 0.000 1.902 158 A HA -0.209 4.117 4.320 0.010 0.000 0.217 158 A C 2.049 179.550 177.584 -0.139 0.000 1.181 158 A CA 1.604 53.530 52.037 -0.185 0.000 0.623 158 A CB -0.327 18.424 19.000 -0.415 0.000 0.818 158 A HN 0.199 nan 8.150 nan 0.000 0.443 159 K N -0.384 119.822 120.400 -0.323 0.000 2.057 159 K HA -0.044 4.282 4.320 0.010 0.000 0.206 159 K C 2.125 178.627 176.600 -0.163 0.000 1.050 159 K CA 1.123 57.226 56.287 -0.307 0.000 0.935 159 K CB -0.303 31.869 32.500 -0.548 0.000 0.715 159 K HN 0.365 nan 8.250 nan 0.000 0.439 160 A N 1.358 124.090 122.820 -0.145 0.000 1.933 160 A HA -0.190 4.136 4.320 0.010 0.000 0.218 160 A C 1.997 179.496 177.584 -0.141 0.000 1.175 160 A CA 1.735 53.707 52.037 -0.108 0.000 0.628 160 A CB -0.395 18.559 19.000 -0.077 0.000 0.814 160 A HN 0.366 nan 8.150 nan 0.000 0.444 161 K N -2.115 118.167 120.400 -0.197 0.000 2.103 161 K HA -0.042 4.284 4.320 0.010 0.000 0.204 161 K C 1.052 177.321 176.600 -0.552 0.000 1.052 161 K CA 1.564 57.599 56.287 -0.420 0.000 0.945 161 K CB -0.148 31.998 32.500 -0.590 0.000 0.722 161 K HN 0.403 nan 8.250 nan 0.000 0.443 162 F N 0.040 119.913 119.950 -0.128 0.000 2.711 162 F HA 0.214 4.743 4.527 0.004 0.000 0.296 162 F C 0.284 175.992 175.800 -0.153 0.000 1.096 162 F CA -0.759 57.154 58.000 -0.144 0.000 1.280 162 F CB 0.060 38.966 39.000 -0.156 0.000 1.060 162 F HN -0.091 nan 8.300 nan 0.000 0.608 163 L N 1.969 123.203 121.223 0.017 0.000 2.525 163 L HA 0.075 4.421 4.340 0.010 0.000 0.278 163 L C 0.770 177.599 176.870 -0.068 0.000 1.218 163 L CA 0.170 54.989 54.840 -0.036 0.000 0.878 163 L CB -0.184 41.849 42.059 -0.043 0.000 1.127 163 L HN 0.306 nan 8.230 nan 0.000 0.492 164 N N 1.645 120.268 118.700 -0.128 0.000 2.714 164 N HA -0.195 4.551 4.740 0.010 0.000 0.250 164 N C -0.739 174.672 175.510 -0.165 0.000 1.117 164 N CA 0.916 53.890 53.050 -0.127 0.000 0.719 164 N CB -0.691 37.833 38.487 0.062 0.000 1.081 164 N HN 0.516 nan 8.380 nan 0.000 0.557 165 K N 0.792 121.041 120.400 -0.251 0.000 2.221 165 K HA 0.385 4.711 4.320 0.010 0.000 0.243 165 K C -0.029 176.458 176.600 -0.188 0.000 0.968 165 K CA -0.558 55.646 56.287 -0.137 0.000 0.846 165 K CB 1.378 33.841 32.500 -0.062 0.000 1.141 165 K HN -0.066 nan 8.250 nan 0.000 0.434 166 D N 1.288 121.641 120.400 -0.078 0.000 2.210 166 D HA 0.263 4.909 4.640 0.010 0.000 0.249 166 D C -0.159 176.023 176.300 -0.196 0.000 1.062 166 D CA -0.215 53.723 54.000 -0.103 0.000 0.891 166 D CB 1.547 42.323 40.800 -0.039 0.000 1.186 166 D HN 0.241 nan 8.370 nan 0.000 0.432 167 R N 1.515 121.775 120.500 -0.401 0.000 2.561 167 R HA 0.478 4.824 4.340 0.010 0.000 0.297 167 R C -1.585 174.340 176.300 -0.625 0.000 0.969 167 R CA -0.828 54.966 56.100 -0.511 0.000 0.879 167 R CB 1.096 30.991 30.300 -0.675 0.000 1.178 167 R HN 0.275 nan 8.270 nan 0.000 0.445 168 L N 2.960 123.900 121.223 -0.471 0.000 2.296 168 L HA 0.513 4.859 4.340 0.010 0.000 0.286 168 L C -1.039 175.503 176.870 -0.547 0.000 1.023 168 L CA -0.250 54.272 54.840 -0.530 0.000 0.812 168 L CB 1.575 43.280 42.059 -0.590 0.000 1.223 168 L HN 0.655 nan 8.230 nan 0.000 0.421 169 E N 3.175 123.122 120.200 -0.421 0.000 2.133 169 E HA 0.243 4.598 4.350 0.010 0.000 0.274 169 E C -0.488 175.932 176.600 -0.299 0.000 0.930 169 E CA -0.104 56.146 56.400 -0.250 0.000 0.770 169 E CB 0.783 30.494 29.700 0.017 0.000 1.104 169 E HN 0.557 nan 8.360 nan 0.000 0.403 170 Y N 2.247 122.518 120.300 -0.048 0.000 2.337 170 Y HA 0.199 4.761 4.550 0.019 0.000 0.293 170 Y C 1.540 177.424 175.900 -0.027 0.000 1.123 170 Y CA 1.072 59.161 58.100 -0.019 0.000 1.201 170 Y CB -0.341 38.140 38.460 0.035 0.000 1.011 170 Y HN 0.569 nan 8.280 nan 0.000 0.545 171 G N -1.369 107.526 108.800 0.160 0.000 2.651 171 G HA2 0.183 4.149 3.960 0.010 0.000 0.260 171 G HA3 0.183 4.149 3.960 0.010 0.000 0.260 171 G C -1.065 173.837 174.900 0.003 0.000 1.216 171 G CA -0.532 44.646 45.100 0.130 0.000 0.913 171 G HN 0.100 nan 8.290 nan 0.000 0.535 172 Y N -1.095 119.294 120.300 0.149 0.000 2.357 172 Y HA 0.324 4.881 4.550 0.012 0.000 0.340 172 Y C 0.946 176.911 175.900 0.107 0.000 1.260 172 Y CA 0.135 58.271 58.100 0.060 0.000 1.425 172 Y CB 0.777 39.191 38.460 -0.076 0.000 1.326 172 Y HN 0.135 nan 8.280 nan 0.000 0.580 173 I N 2.309 122.990 120.570 0.184 0.000 2.355 173 I HA 0.216 4.392 4.170 0.010 0.000 0.288 173 I C -0.498 175.706 176.117 0.146 0.000 0.999 173 I CA -0.669 60.696 61.300 0.107 0.000 1.163 173 I CB 1.038 38.981 38.000 -0.095 0.000 1.316 173 I HN 0.568 nan 8.210 nan 0.000 0.454 174 S N 4.021 119.844 115.700 0.205 0.000 2.513 174 S HA 0.682 5.158 4.470 0.010 0.000 0.276 174 S C 0.023 174.749 174.600 0.210 0.000 1.254 174 S CA -0.513 57.820 58.200 0.223 0.000 1.053 174 S CB 1.319 64.670 63.200 0.252 0.000 0.958 174 S HN 0.734 nan 8.310 nan 0.000 0.491 175 T N -0.761 113.931 114.554 0.230 0.000 2.804 175 T HA 0.757 5.113 4.350 0.010 0.000 0.290 175 T C -0.436 174.471 174.700 0.345 0.000 1.099 175 T CA -0.819 61.456 62.100 0.292 0.000 1.011 175 T CB 1.569 70.587 68.868 0.249 0.000 1.291 175 T HN 0.702 nan 8.240 nan 0.000 0.523 176 S N -0.848 115.116 115.700 0.439 0.000 2.568 176 S HA 0.539 5.015 4.470 0.010 0.000 0.293 176 S C 0.957 175.826 174.600 0.449 0.000 1.089 176 S CA -1.002 57.432 58.200 0.390 0.000 0.945 176 S CB 1.068 64.477 63.200 0.348 0.000 1.077 176 S HN 0.717 nan 8.310 nan 0.000 0.485 177 L N 2.040 123.493 121.223 0.383 0.000 2.191 177 L HA 0.087 4.433 4.340 0.010 0.000 0.212 177 L C 0.487 177.627 176.870 0.451 0.000 1.103 177 L CA 1.076 56.160 54.840 0.408 0.000 0.769 177 L CB -0.214 41.999 42.059 0.258 0.000 0.908 177 L HN 0.525 nan 8.230 nan 0.000 0.438 178 M N -1.769 117.989 119.600 0.263 0.000 2.575 178 M HA 0.233 4.719 4.480 0.010 0.000 0.284 178 M C -0.934 175.293 176.300 -0.121 0.000 1.253 178 M CA -0.644 54.633 55.300 -0.039 0.000 0.861 178 M CB 2.091 34.671 32.600 -0.033 0.000 1.733 178 M HN -0.269 nan 8.290 nan 0.000 0.462 179 N N 2.030 120.488 118.700 -0.405 0.000 2.602 179 N HA 0.384 5.130 4.740 0.010 0.000 0.238 179 N C -0.904 174.528 175.510 -0.131 0.000 1.084 179 N CA -0.244 52.721 53.050 -0.142 0.000 0.952 179 N CB 0.463 38.829 38.487 -0.203 0.000 1.244 179 N HN 0.554 nan 8.380 nan 0.000 0.512 180 V N 1.292 121.129 119.914 -0.128 0.000 2.711 180 V HA 0.393 4.519 4.120 0.010 0.000 0.335 180 V C 0.728 176.746 176.094 -0.126 0.000 1.235 180 V CA 0.108 62.340 62.300 -0.113 0.000 1.250 180 V CB -0.567 31.200 31.823 -0.094 0.000 1.469 180 V HN 0.639 nan 8.190 nan 0.000 0.646 181 S N -0.277 115.349 115.700 -0.123 0.000 1.830 181 S HA -0.303 4.172 4.470 0.010 0.000 0.248 181 S C 1.432 175.936 174.600 -0.160 0.000 1.098 181 S CA 0.959 59.095 58.200 -0.107 0.000 1.269 181 S CB -1.667 61.481 63.200 -0.086 0.000 1.554 181 S HN 1.269 nan 8.310 nan 0.000 0.560 182 Q N 1.150 120.758 119.800 -0.321 0.000 2.435 182 Q HA 0.177 4.522 4.340 0.010 0.000 0.207 182 Q C 0.735 176.453 176.000 -0.471 0.000 0.956 182 Q CA 1.143 56.680 55.803 -0.444 0.000 0.917 182 Q CB -0.545 27.830 28.738 -0.605 0.000 0.997 182 Q HN 0.795 nan 8.270 nan 0.000 0.497 183 F N 1.223 121.165 119.950 -0.014 0.000 2.708 183 F HA 0.516 5.050 4.527 0.012 0.000 0.300 183 F C 0.678 176.468 175.800 -0.017 0.000 1.118 183 F CA -1.378 56.615 58.000 -0.012 0.000 1.307 183 F CB -0.112 38.881 39.000 -0.013 0.000 0.986 183 F HN -0.004 nan 8.300 nan 0.000 0.522 184 A N 0.209 123.080 122.820 0.084 0.000 2.546 184 A HA 0.425 4.751 4.320 0.010 0.000 0.243 184 A C 1.624 179.243 177.584 0.057 0.000 1.063 184 A CA 0.903 52.970 52.037 0.050 0.000 0.757 184 A CB -0.547 18.458 19.000 0.008 0.000 0.991 184 A HN 1.103 nan 8.150 nan 0.000 0.503 185 G N 1.975 110.803 108.800 0.046 0.000 2.205 185 G HA2 -0.248 3.718 3.960 0.010 0.000 0.261 185 G HA3 -0.248 3.718 3.960 0.010 0.000 0.261 185 G C 0.450 175.378 174.900 0.046 0.000 0.980 185 G CA 0.460 45.584 45.100 0.039 0.000 0.632 185 G HN 0.896 nan 8.290 nan 0.000 0.533 186 R N 0.867 121.404 120.500 0.061 0.000 2.347 186 R HA 0.283 4.629 4.340 0.010 0.000 0.304 186 R C -1.396 174.912 176.300 0.014 0.000 1.072 186 R CA -0.929 55.197 56.100 0.043 0.000 0.980 186 R CB 1.272 31.602 30.300 0.051 0.000 0.986 186 R HN 0.181 nan 8.270 nan 0.000 0.448 187 P HA 0.030 nan 4.420 nan 0.000 0.241 187 P C 0.036 177.326 177.300 -0.016 0.000 1.191 187 P CA 0.882 63.986 63.100 0.007 0.000 0.771 187 P CB 0.490 32.208 31.700 0.030 0.000 0.929 188 I N 0.858 121.395 120.570 -0.056 0.000 2.447 188 I HA 0.307 4.482 4.170 0.010 0.000 0.287 188 I C -0.312 175.690 176.117 -0.193 0.000 1.023 188 I CA -1.013 60.222 61.300 -0.107 0.000 1.083 188 I CB 2.219 40.149 38.000 -0.117 0.000 1.245 188 I HN -0.299 nan 8.210 nan 0.000 0.434 189 I N 4.910 125.373 120.570 -0.178 0.000 2.378 189 I HA 0.354 4.530 4.170 0.010 0.000 0.291 189 I C 0.112 176.059 176.117 -0.283 0.000 0.992 189 I CA -0.354 60.813 61.300 -0.222 0.000 1.154 189 I CB 1.684 39.629 38.000 -0.093 0.000 1.315 189 I HN 0.478 nan 8.210 nan 0.000 0.448 190 T N 6.712 121.003 114.554 -0.439 0.000 2.794 190 T HA 0.387 4.743 4.350 0.010 0.000 0.280 190 T C 0.108 174.399 174.700 -0.681 0.000 0.987 190 T CA -0.757 60.958 62.100 -0.643 0.000 0.993 190 T CB 1.221 69.499 68.868 -0.984 0.000 0.939 190 T HN 0.327 nan 8.240 nan 0.000 0.449 191 K N 3.005 123.011 120.400 -0.656 0.000 2.316 191 K HA 0.388 4.714 4.320 0.010 0.000 0.267 191 K C -1.060 175.136 176.600 -0.672 0.000 1.025 191 K CA -0.487 55.392 56.287 -0.681 0.000 0.896 191 K CB 0.837 33.046 32.500 -0.485 0.000 1.124 191 K HN 0.409 nan 8.250 nan 0.000 0.451 192 F N 2.346 122.040 119.950 -0.427 0.000 2.411 192 F HA 0.241 4.770 4.527 0.004 0.000 0.350 192 F C 0.707 176.304 175.800 -0.337 0.000 1.114 192 F CA -0.636 57.159 58.000 -0.340 0.000 1.135 192 F CB 0.970 39.798 39.000 -0.286 0.000 1.120 192 F HN 0.125 nan 8.300 nan 0.000 0.495 193 K N 3.324 123.605 120.400 -0.198 0.000 2.267 193 K HA 0.474 4.800 4.320 0.010 0.000 0.282 193 K C -1.049 175.466 176.600 -0.142 0.000 1.078 193 K CA -0.406 55.581 56.287 -0.500 0.000 0.903 193 K CB 1.202 33.067 32.500 -1.059 0.000 1.111 193 K HN 0.327 nan 8.250 nan 0.000 0.475 194 V N 3.052 123.038 119.914 0.120 0.000 2.357 194 V HA 0.306 4.432 4.120 0.010 0.000 0.284 194 V C 0.181 176.489 176.094 0.356 0.000 1.018 194 V CA -1.006 61.419 62.300 0.208 0.000 0.841 194 V CB 1.275 33.185 31.823 0.146 0.000 0.991 194 V HN 0.868 nan 8.190 nan 0.000 0.437 195 A N 4.503 127.506 122.820 0.304 0.000 2.407 195 A HA 0.380 4.706 4.320 0.010 0.000 0.248 195 A C 0.471 178.129 177.584 0.123 0.000 1.082 195 A CA -0.233 51.927 52.037 0.205 0.000 0.785 195 A CB 0.146 19.238 19.000 0.154 0.000 1.020 195 A HN 0.893 nan 8.150 nan 0.000 0.489 196 K N 0.682 121.115 120.400 0.056 0.000 2.543 196 K HA 0.174 4.500 4.320 0.010 0.000 0.279 196 K C 1.202 177.850 176.600 0.080 0.000 1.001 196 K CA 1.389 57.718 56.287 0.071 0.000 1.088 196 K CB -0.256 32.260 32.500 0.026 0.000 0.863 196 K HN 1.757 nan 8.250 nan 0.000 0.488 197 G N 2.131 110.991 108.800 0.100 0.000 2.176 197 G HA2 -0.254 3.712 3.960 0.010 0.000 0.253 197 G HA3 -0.254 3.712 3.960 0.010 0.000 0.253 197 G C -0.087 174.868 174.900 0.090 0.000 0.979 197 G CA 0.286 45.438 45.100 0.087 0.000 0.641 197 G HN 0.642 nan 8.290 nan 0.000 0.530 198 S N 0.615 116.378 115.700 0.105 0.000 2.592 198 S HA 0.449 4.924 4.470 0.010 0.000 0.271 198 S C 0.548 175.211 174.600 0.104 0.000 1.326 198 S CA -0.320 57.934 58.200 0.089 0.000 1.024 198 S CB 1.072 64.327 63.200 0.092 0.000 0.921 198 S HN 0.427 nan 8.310 nan 0.000 0.527 199 K N 1.825 122.265 120.400 0.066 0.000 2.412 199 K HA 0.438 4.764 4.320 0.010 0.000 0.284 199 K C -0.354 176.321 176.600 0.124 0.000 1.046 199 K CA 0.059 56.407 56.287 0.102 0.000 0.999 199 K CB 0.345 32.836 32.500 -0.015 0.000 0.941 199 K HN 0.639 nan 8.250 nan 0.000 0.474 200 A N 2.165 125.152 122.820 0.279 0.000 2.547 200 A HA 0.542 4.868 4.320 0.010 0.000 0.300 200 A C -0.769 177.017 177.584 0.337 0.000 1.061 200 A CA -0.645 51.584 52.037 0.321 0.000 0.808 200 A CB 1.428 20.588 19.000 0.267 0.000 1.304 200 A HN 0.689 nan 8.150 nan 0.000 0.393 201 G N 0.507 109.513 108.800 0.342 0.000 2.544 201 G HA2 0.524 4.489 3.960 0.010 0.000 0.313 201 G HA3 0.524 4.489 3.960 0.010 0.000 0.313 201 G C -1.089 174.034 174.900 0.372 0.000 1.316 201 G CA -0.473 44.745 45.100 0.198 0.000 0.944 201 G HN 0.904 nan 8.290 nan 0.000 0.489 202 Y N 4.351 124.914 120.300 0.438 0.000 2.539 202 Y HA 0.345 4.900 4.550 0.007 0.000 0.352 202 Y C 1.326 177.410 175.900 0.306 0.000 1.004 202 Y CA -0.675 57.628 58.100 0.338 0.000 1.278 202 Y CB 0.617 39.241 38.460 0.273 0.000 1.136 202 Y HN 0.520 nan 8.280 nan 0.000 0.528 203 I N 1.126 121.617 120.570 -0.132 0.000 4.081 203 I HA 0.148 4.324 4.170 0.010 0.000 0.333 203 I C 1.535 177.474 176.117 -0.296 0.000 1.413 203 I CA 0.004 61.249 61.300 -0.091 0.000 1.110 203 I CB 0.162 38.173 38.000 0.018 0.000 1.082 203 I HN 0.460 nan 8.210 nan 0.000 0.402 204 D N 3.963 124.001 120.400 -0.603 0.000 2.149 204 D HA -0.179 4.467 4.640 0.010 0.000 0.194 204 D C -0.469 175.621 176.300 -0.349 0.000 1.001 204 D CA 2.133 55.839 54.000 -0.491 0.000 0.849 204 D CB -1.034 39.347 40.800 -0.697 0.000 0.939 204 D HN 0.295 nan 8.370 nan 0.000 0.449 205 P HA 0.100 nan 4.420 nan 0.000 0.233 205 P C 1.764 178.861 177.300 -0.337 0.000 1.167 205 P CA 0.307 63.133 63.100 -0.457 0.000 0.770 205 P CB -0.016 31.181 31.700 -0.839 0.000 0.837 206 I N -1.696 118.724 120.570 -0.249 0.000 2.716 206 I HA -0.000 4.176 4.170 0.010 0.000 0.259 206 I C 0.431 176.563 176.117 0.025 0.000 1.172 206 I CA 0.631 61.924 61.300 -0.011 0.000 1.478 206 I CB 0.361 38.425 38.000 0.106 0.000 1.104 206 I HN -0.038 nan 8.210 nan 0.000 0.439 207 S N -1.302 114.401 115.700 0.005 0.000 2.537 207 S HA 0.498 4.974 4.470 0.010 0.000 0.271 207 S C 0.351 174.983 174.600 0.054 0.000 1.148 207 S CA -0.202 58.041 58.200 0.072 0.000 0.868 207 S CB 1.449 64.722 63.200 0.122 0.000 1.115 207 S HN 0.115 nan 8.310 nan 0.000 0.461 208 A N 1.856 124.721 122.820 0.074 0.000 2.172 208 A HA 0.251 4.576 4.320 0.010 0.000 0.216 208 A C 0.964 178.419 177.584 -0.214 0.000 1.154 208 A CA 0.798 52.783 52.037 -0.086 0.000 0.701 208 A CB -0.826 18.080 19.000 -0.157 0.000 0.789 208 A HN 0.800 nan 8.150 nan 0.000 0.465 209 F N -0.322 119.602 119.950 -0.043 0.000 2.749 209 F HA 0.383 4.915 4.527 0.009 0.000 0.300 209 F C 1.501 177.274 175.800 -0.045 0.000 1.103 209 F CA 0.100 58.072 58.000 -0.045 0.000 1.342 209 F CB 0.129 39.099 39.000 -0.049 0.000 1.098 209 F HN 0.166 nan 8.300 nan 0.000 0.586 210 A N 0.900 123.776 122.820 0.093 0.000 2.425 210 A HA 0.501 4.827 4.320 0.010 0.000 0.249 210 A C 0.867 178.437 177.584 -0.025 0.000 1.084 210 A CA 0.163 52.216 52.037 0.027 0.000 0.781 210 A CB -0.315 18.668 19.000 -0.027 0.000 1.019 210 A HN 0.281 nan 8.150 nan 0.000 0.490 211 G N 0.164 108.955 108.800 -0.016 0.000 2.606 211 G HA2 0.547 4.513 3.960 0.010 0.000 0.252 211 G HA3 0.547 4.513 3.960 0.010 0.000 0.252 211 G C 0.486 175.336 174.900 -0.083 0.000 1.206 211 G CA 0.074 45.146 45.100 -0.046 0.000 0.861 211 G HN 1.585 nan 8.290 nan 0.000 0.561 212 A N 0.518 123.281 122.820 -0.096 0.000 2.548 212 A HA 0.392 4.718 4.320 0.010 0.000 0.247 212 A C 1.234 178.789 177.584 -0.048 0.000 1.067 212 A CA 0.114 52.099 52.037 -0.086 0.000 0.757 212 A CB -0.530 18.413 19.000 -0.096 0.000 0.996 212 A HN 1.554 nan 8.150 nan 0.000 0.504 213 L N -0.207 121.000 121.223 -0.026 0.000 3.839 213 L HA -0.208 4.138 4.340 0.010 0.000 0.416 213 L C 0.624 177.529 176.870 0.057 0.000 1.195 213 L CA 0.818 55.723 54.840 0.109 0.000 0.946 213 L CB -1.940 40.232 42.059 0.188 0.000 1.891 213 L HN 0.943 nan 8.230 nan 0.000 0.963 214 E N 1.373 121.499 120.200 -0.124 0.000 2.366 214 E HA 0.201 4.556 4.350 0.010 0.000 0.266 214 E C 0.138 176.757 176.600 0.031 0.000 1.015 214 E CA -0.178 56.216 56.400 -0.009 0.000 0.906 214 E CB 0.532 30.221 29.700 -0.018 0.000 0.979 214 E HN 0.132 nan 8.360 nan 0.000 0.443 215 M N 5.569 125.292 119.600 0.205 0.000 2.114 215 M HA 0.245 4.730 4.480 0.010 0.000 0.332 215 M C -0.829 175.612 176.300 0.234 0.000 1.014 215 M CA -0.989 54.478 55.300 0.279 0.000 0.956 215 M CB 0.964 33.781 32.600 0.362 0.000 1.551 215 M HN 0.497 nan 8.290 nan 0.000 0.427 216 L N 5.210 126.578 121.223 0.242 0.000 2.312 216 L HA 0.597 4.942 4.340 0.010 0.000 0.281 216 L C -1.153 175.918 176.870 0.335 0.000 1.070 216 L CA -0.078 54.920 54.840 0.264 0.000 0.805 216 L CB 0.797 42.996 42.059 0.234 0.000 1.174 216 L HN 0.618 nan 8.230 nan 0.000 0.434 217 L N 6.374 127.703 121.223 0.176 0.000 2.334 217 L HA 0.616 4.962 4.340 0.010 0.000 0.273 217 L C -2.085 174.654 176.870 -0.218 0.000 1.013 217 L CA -2.090 52.716 54.840 -0.056 0.000 0.816 217 L CB 1.699 43.672 42.059 -0.144 0.000 1.278 217 L HN 0.501 nan 8.230 nan 0.000 0.431 218 P HA 0.059 nan 4.420 nan 0.000 0.270 218 P C -0.976 176.135 177.300 -0.316 0.000 1.223 218 P CA -0.388 62.282 63.100 -0.718 0.000 0.785 218 P CB 0.419 31.596 31.700 -0.871 0.000 0.923 219 R N 0.913 121.138 120.500 -0.458 0.000 2.707 219 R HA 0.133 4.478 4.340 0.010 0.000 0.270 219 R C -0.013 176.184 176.300 -0.172 0.000 1.083 219 R CA -0.317 55.475 56.100 -0.514 0.000 1.182 219 R CB -0.519 29.175 30.300 -1.010 0.000 1.084 219 R HN 0.546 nan 8.270 nan 0.000 0.528 220 H N -1.286 117.663 119.070 -0.200 0.000 2.839 220 H HA -0.149 4.410 4.556 0.005 0.000 0.298 220 H C -1.171 174.068 175.328 -0.148 0.000 1.224 220 H CA 0.968 56.935 56.048 -0.135 0.000 1.144 220 H CB -1.207 28.508 29.762 -0.079 0.000 1.372 220 H HN 0.642 nan 8.280 nan 0.000 0.408 221 S N 0.071 115.678 115.700 -0.156 0.000 2.585 221 S HA 0.498 4.974 4.470 0.010 0.000 0.277 221 S C 0.386 174.893 174.600 -0.156 0.000 1.241 221 S CA -0.187 57.938 58.200 -0.124 0.000 1.041 221 S CB 1.778 64.915 63.200 -0.105 0.000 0.987 221 S HN 0.374 nan 8.310 nan 0.000 0.512 222 T N 3.152 117.638 114.554 -0.114 0.000 2.823 222 T HA 0.587 4.943 4.350 0.010 0.000 0.279 222 T C -1.078 173.613 174.700 -0.015 0.000 0.998 222 T CA -0.441 61.561 62.100 -0.164 0.000 0.994 222 T CB 0.439 69.222 68.868 -0.141 0.000 0.960 222 T HN 0.561 nan 8.240 nan 0.000 0.448 223 Y N -0.075 120.220 120.300 -0.009 0.000 2.545 223 Y HA 0.643 5.193 4.550 0.001 0.000 0.348 223 Y C -0.408 175.548 175.900 0.093 0.000 1.002 223 Y CA -1.420 56.719 58.100 0.065 0.000 1.039 223 Y CB 1.130 39.677 38.460 0.144 0.000 1.271 223 Y HN 0.613 nan 8.280 nan 0.000 0.467 224 H N 3.609 122.789 119.070 0.184 0.000 2.488 224 H HA 0.443 5.001 4.556 0.004 0.000 0.322 224 H C -1.055 174.362 175.328 0.147 0.000 1.078 224 H CA -0.712 55.397 56.048 0.100 0.000 1.260 224 H CB 1.234 31.028 29.762 0.053 0.000 1.425 224 H HN 0.862 nan 8.280 nan 0.000 0.471 225 I N 6.019 126.400 120.570 -0.315 0.000 2.347 225 I HA -0.072 4.104 4.170 0.010 0.000 0.294 225 I C 0.699 176.694 176.117 -0.203 0.000 1.090 225 I CA -0.164 61.042 61.300 -0.156 0.000 1.314 225 I CB 0.638 38.589 38.000 -0.082 0.000 1.423 225 I HN 0.616 nan 8.210 nan 0.000 0.503 226 D N 3.933 124.349 120.400 0.028 0.000 2.183 226 D HA -0.007 4.639 4.640 0.010 0.000 0.205 226 D C 0.256 176.584 176.300 0.046 0.000 0.962 226 D CA 1.128 55.200 54.000 0.120 0.000 0.849 226 D CB 0.258 41.121 40.800 0.105 0.000 0.978 226 D HN 0.570 nan 8.370 nan 0.000 0.488 227 D N -1.113 119.290 120.400 0.005 0.000 2.837 227 D HA 0.367 5.012 4.640 0.010 0.000 0.220 227 D C -1.473 174.831 176.300 0.006 0.000 1.236 227 D CA -0.452 53.554 54.000 0.010 0.000 0.838 227 D CB 1.840 42.645 40.800 0.008 0.000 1.647 227 D HN -0.281 nan 8.370 nan 0.000 0.486 228 M N 2.920 122.549 119.600 0.048 0.000 2.267 228 M HA 0.493 4.979 4.480 0.010 0.000 0.289 228 M C -0.774 175.687 176.300 0.268 0.000 1.043 228 M CA -0.682 54.683 55.300 0.109 0.000 0.928 228 M CB 2.410 35.037 32.600 0.046 0.000 1.613 228 M HN 0.444 nan 8.290 nan 0.000 0.450 229 R N 2.367 123.018 120.500 0.251 0.000 2.817 229 R HA 0.883 5.229 4.340 0.010 0.000 0.268 229 R C -1.858 174.401 176.300 -0.067 0.000 1.027 229 R CA -1.006 55.184 56.100 0.149 0.000 0.928 229 R CB 1.592 31.919 30.300 0.044 0.000 1.228 229 R HN 0.638 nan 8.270 nan 0.000 0.469 230 L N 1.516 122.535 121.223 -0.339 0.000 2.360 230 L HA 0.393 4.739 4.340 0.010 0.000 0.271 230 L C 0.481 177.249 176.870 -0.170 0.000 1.057 230 L CA -0.902 53.724 54.840 -0.357 0.000 0.803 230 L CB 1.909 43.654 42.059 -0.523 0.000 1.207 230 L HN 0.943 nan 8.230 nan 0.000 0.445 231 S N -0.360 115.266 115.700 -0.123 0.000 2.600 231 S HA 0.055 4.531 4.470 0.010 0.000 0.265 231 S C 1.153 175.707 174.600 -0.077 0.000 1.325 231 S CA -0.180 57.975 58.200 -0.076 0.000 1.002 231 S CB 1.291 64.459 63.200 -0.054 0.000 0.921 231 S HN 0.723 nan 8.310 nan 0.000 0.554 232 S N 0.384 116.053 115.700 -0.053 0.000 2.419 232 S HA -0.167 4.309 4.470 0.010 0.000 0.233 232 S C 1.077 175.650 174.600 -0.044 0.000 1.016 232 S CA 1.036 59.208 58.200 -0.046 0.000 0.974 232 S CB -0.837 62.344 63.200 -0.031 0.000 0.786 232 S HN 0.931 nan 8.310 nan 0.000 0.492 233 D N 0.425 120.801 120.400 -0.040 0.000 2.339 233 D HA 0.254 4.900 4.640 0.010 0.000 0.217 233 D C 1.389 177.664 176.300 -0.041 0.000 1.050 233 D CA 0.526 54.505 54.000 -0.034 0.000 0.856 233 D CB -0.704 40.081 40.800 -0.024 0.000 0.922 233 D HN 0.544 nan 8.370 nan 0.000 0.518 234 G N 0.756 109.520 108.800 -0.060 0.000 2.162 234 G HA2 -0.374 3.592 3.960 0.010 0.000 0.260 234 G HA3 -0.374 3.592 3.960 0.010 0.000 0.260 234 G C 0.977 175.842 174.900 -0.057 0.000 0.976 234 G CA 0.557 45.612 45.100 -0.075 0.000 0.655 234 G HN 0.476 nan 8.290 nan 0.000 0.533 235 K N -0.545 119.830 120.400 -0.042 0.000 2.367 235 K HA 0.189 4.515 4.320 0.010 0.000 0.194 235 K C 0.927 177.515 176.600 -0.019 0.000 1.027 235 K CA 0.384 56.658 56.287 -0.022 0.000 1.075 235 K CB 0.464 32.956 32.500 -0.013 0.000 0.845 235 K HN 0.525 nan 8.250 nan 0.000 0.529 236 Q N 0.504 120.283 119.800 -0.036 0.000 2.389 236 Q HA 0.435 4.781 4.340 0.010 0.000 0.277 236 Q C -1.014 174.960 176.000 -0.042 0.000 1.082 236 Q CA -0.628 55.157 55.803 -0.029 0.000 0.810 236 Q CB 2.789 31.511 28.738 -0.027 0.000 1.374 236 Q HN 0.038 nan 8.270 nan 0.000 0.422 237 I N 2.530 123.094 120.570 -0.011 0.000 2.342 237 I HA 0.268 4.444 4.170 0.010 0.000 0.291 237 I C -0.503 175.606 176.117 -0.012 0.000 1.010 237 I CA -0.651 60.665 61.300 0.026 0.000 1.308 237 I CB 0.797 38.865 38.000 0.114 0.000 1.400 237 I HN 0.349 nan 8.210 nan 0.000 0.488 238 I N 7.723 128.288 120.570 -0.009 0.000 2.330 238 I HA 0.406 4.581 4.170 0.010 0.000 0.289 238 I C 0.057 176.147 176.117 -0.046 0.000 1.001 238 I CA -0.428 60.847 61.300 -0.042 0.000 1.193 238 I CB 1.077 39.059 38.000 -0.030 0.000 1.345 238 I HN 0.395 nan 8.210 nan 0.000 0.461 239 I N 5.496 125.992 120.570 -0.123 0.000 2.377 239 I HA 0.305 4.480 4.170 0.010 0.000 0.293 239 I C 0.212 176.192 176.117 -0.228 0.000 0.987 239 I CA -0.286 60.923 61.300 -0.152 0.000 1.185 239 I CB 1.822 39.705 38.000 -0.195 0.000 1.341 239 I HN 0.463 nan 8.210 nan 0.000 0.455 240 T N 5.498 119.950 114.554 -0.171 0.000 2.771 240 T HA 0.711 5.067 4.350 0.010 0.000 0.281 240 T C -0.299 174.301 174.700 -0.167 0.000 0.982 240 T CA -0.537 61.441 62.100 -0.202 0.000 0.978 240 T CB 1.498 70.287 68.868 -0.131 0.000 0.930 240 T HN 0.699 nan 8.240 nan 0.000 0.447 241 A N 2.547 125.237 122.820 -0.215 0.000 2.475 241 A HA 0.764 5.090 4.320 0.010 0.000 0.301 241 A C -0.150 177.447 177.584 0.022 0.000 1.059 241 A CA -0.819 51.194 52.037 -0.041 0.000 0.710 241 A CB 1.443 20.430 19.000 -0.022 0.000 1.288 241 A HN 0.627 nan 8.150 nan 0.000 0.408 242 T N 2.594 117.222 114.554 0.123 0.000 2.749 242 T HA 0.419 4.775 4.350 0.010 0.000 0.287 242 T C 0.047 174.852 174.700 0.174 0.000 0.970 242 T CA -0.081 62.065 62.100 0.077 0.000 0.980 242 T CB 0.433 69.332 68.868 0.053 0.000 0.924 242 T HN 0.619 nan 8.240 nan 0.000 0.456 243 M N 5.682 125.361 119.600 0.131 0.000 2.219 243 M HA 0.335 4.821 4.480 0.010 0.000 0.353 243 M C -0.372 175.982 176.300 0.090 0.000 1.304 243 M CA -0.095 55.273 55.300 0.114 0.000 1.115 243 M CB 0.066 32.672 32.600 0.009 0.000 1.664 243 M HN 0.443 nan 8.290 nan 0.000 0.459 244 M N 2.723 122.371 119.600 0.081 0.000 2.823 244 M HA 0.657 5.142 4.480 0.010 0.000 0.282 244 M C 0.686 176.992 176.300 0.010 0.000 1.177 244 M CA -0.716 54.610 55.300 0.043 0.000 0.871 244 M CB -0.354 32.267 32.600 0.034 0.000 1.595 244 M HN 0.713 nan 8.290 nan 0.000 0.524 245 G N 0.000 108.799 108.800 -0.002 0.000 5.446 245 G HA2 0.000 3.966 3.960 0.010 0.000 0.244 245 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 245 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 245 G HN 0.000 nan 8.290 nan 0.000 0.925