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 1vsj_1_A DATA FIRST_RESID 54 DATA SEQUENCE GLGPLQIWQT DFTLEPRMAP RSWLAVTVDT ASSAIVVTQH GRVTSVAAQH DATA SEQUENCE HWATAIAVLG RPKAIKTDNG SXFTSKSTRE WLARWGIAHT TGIPGNSQGQ DATA SEQUENCE AMVERANRLL KDKIRVLAEG DGFMKRIPTS KQGELLAKAM YALNHF 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 54 G HA2 0.000 nan 3.960 nan 0.000 0.244 54 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 54 G C 0.000 174.903 174.900 0.005 0.000 0.946 54 G CA 0.000 45.103 45.100 0.006 0.000 0.502 55 L N 1.240 122.466 121.223 0.005 0.000 2.779 55 L HA 0.380 4.720 4.340 0.001 0.000 0.239 55 L C 1.560 178.434 176.870 0.007 0.000 1.245 55 L CA 0.029 54.872 54.840 0.005 0.000 1.064 55 L CB 0.002 42.064 42.059 0.004 0.000 1.350 55 L HN 0.346 nan 8.230 nan 0.000 0.455 56 G N 0.547 109.353 108.800 0.009 0.000 2.599 56 G HA2 0.426 4.387 3.960 0.001 0.000 0.264 56 G HA3 0.426 4.387 3.960 0.001 0.000 0.264 56 G C -2.036 172.873 174.900 0.013 0.000 1.200 56 G CA -0.770 44.337 45.100 0.012 0.000 0.896 56 G HN 0.063 nan 8.290 nan 0.000 0.536 57 P HA 0.111 nan 4.420 nan 0.000 0.267 57 P C -0.218 177.095 177.300 0.022 0.000 1.200 57 P CA -0.126 62.986 63.100 0.021 0.000 0.772 57 P CB 0.784 32.500 31.700 0.026 0.000 0.855 58 L N 1.979 123.213 121.223 0.018 0.000 2.417 58 L HA 0.089 4.429 4.340 0.001 0.000 0.268 58 L C 0.962 177.847 176.870 0.025 0.000 1.158 58 L CA -0.293 54.553 54.840 0.010 0.000 0.819 58 L CB -0.053 42.006 42.059 0.000 0.000 1.112 58 L HN 0.316 nan 8.230 nan 0.000 0.458 59 Q N 3.839 123.644 119.800 0.008 0.000 2.837 59 Q HA 0.420 4.760 4.340 0.001 0.000 0.235 59 Q C -0.991 174.982 176.000 -0.044 0.000 1.348 59 Q CA 0.583 56.394 55.803 0.013 0.000 0.990 59 Q CB -0.259 28.458 28.738 -0.035 0.000 1.570 59 Q HN 0.391 nan 8.270 nan 0.000 0.575 60 I N 1.234 121.838 120.570 0.057 0.000 2.465 60 I HA 0.477 4.647 4.170 0.001 0.000 0.291 60 I C -0.805 175.474 176.117 0.270 0.000 1.014 60 I CA -0.927 60.405 61.300 0.054 0.000 1.093 60 I CB 1.313 39.334 38.000 0.034 0.000 1.267 60 I HN 0.317 nan 8.210 nan 0.000 0.431 61 W N 4.129 125.414 121.300 -0.025 0.000 2.647 61 W HA 0.561 5.221 4.660 0.000 0.000 0.353 61 W C -0.434 176.090 176.519 0.009 0.000 1.080 61 W CA -0.977 56.367 57.345 -0.002 0.000 1.208 61 W CB 0.803 30.263 29.460 -0.001 0.000 1.396 61 W HN 0.317 nan 8.180 nan 0.000 0.573 62 Q N 1.062 121.001 119.800 0.233 0.000 2.325 62 Q HA 0.519 4.859 4.340 0.001 0.000 0.270 62 Q C -0.627 175.449 176.000 0.125 0.000 1.020 62 Q CA -0.324 55.561 55.803 0.135 0.000 0.785 62 Q CB 2.519 31.304 28.738 0.078 0.000 1.259 62 Q HN 0.207 nan 8.270 nan 0.000 0.452 63 T N 1.577 116.189 114.554 0.096 0.000 2.885 63 T HA 0.557 4.907 4.350 0.001 0.000 0.285 63 T C -1.073 173.579 174.700 -0.079 0.000 1.019 63 T CA -0.534 61.591 62.100 0.043 0.000 1.010 63 T CB 1.563 70.569 68.868 0.230 0.000 1.022 63 T HN 0.500 nan 8.240 nan 0.000 0.466 64 D N -0.243 120.123 120.400 -0.058 0.000 2.639 64 D HA 0.544 5.184 4.640 0.001 0.000 0.271 64 D C -1.714 174.579 176.300 -0.013 0.000 1.254 64 D CA -0.532 53.539 54.000 0.118 0.000 0.810 64 D CB 1.297 42.166 40.800 0.115 0.000 1.351 64 D HN 0.320 nan 8.370 nan 0.000 0.427 65 F N 0.012 120.042 119.950 0.134 0.000 2.538 65 F HA 0.641 5.168 4.527 0.001 0.000 0.325 65 F C 0.479 176.439 175.800 0.268 0.000 1.066 65 F CA -0.401 57.668 58.000 0.115 0.000 0.946 65 F CB 2.549 41.511 39.000 -0.062 0.000 1.199 65 F HN 0.007 nan 8.300 nan 0.000 0.473 66 T N 3.214 118.106 114.554 0.563 0.000 2.956 66 T HA 0.495 4.846 4.350 0.001 0.000 0.312 66 T C -1.771 173.041 174.700 0.186 0.000 1.151 66 T CA -0.513 61.806 62.100 0.365 0.000 1.024 66 T CB 1.030 70.000 68.868 0.171 0.000 1.140 66 T HN 0.424 nan 8.240 nan 0.000 0.473 67 L N 3.709 124.809 121.223 -0.205 0.000 2.350 67 L HA 0.812 5.152 4.340 0.001 0.000 0.275 67 L C -0.397 176.274 176.870 -0.332 0.000 1.099 67 L CA -0.082 54.344 54.840 -0.691 0.000 0.808 67 L CB 1.206 42.652 42.059 -1.021 0.000 1.149 67 L HN 0.687 nan 8.230 nan 0.000 0.442 68 E N 5.414 125.435 120.200 -0.299 0.000 2.502 68 E HA 0.428 4.779 4.350 0.001 0.000 0.261 68 E C -2.415 174.089 176.600 -0.161 0.000 0.974 68 E CA -2.081 54.221 56.400 -0.162 0.000 0.795 68 E CB 1.488 31.138 29.700 -0.084 0.000 1.385 68 E HN 0.345 nan 8.360 nan 0.000 0.400 69 P HA -0.048 nan 4.420 nan 0.000 0.225 69 P C 0.633 177.879 177.300 -0.090 0.000 1.148 69 P CA 0.764 63.787 63.100 -0.128 0.000 0.779 69 P CB 0.263 31.894 31.700 -0.116 0.000 0.780 70 R N -1.242 119.216 120.500 -0.070 0.000 2.235 70 R HA 0.130 4.470 4.340 0.001 0.000 0.213 70 R C 1.429 177.690 176.300 -0.065 0.000 1.059 70 R CA 0.774 56.842 56.100 -0.054 0.000 0.997 70 R CB -0.244 30.039 30.300 -0.027 0.000 0.884 70 R HN 0.214 nan 8.270 nan 0.000 0.462 71 M N 0.159 119.718 119.600 -0.069 0.000 2.419 71 M HA 0.231 4.711 4.480 0.001 0.000 0.252 71 M C 0.249 176.510 176.300 -0.066 0.000 1.143 71 M CA -0.204 55.058 55.300 -0.064 0.000 0.985 71 M CB 0.349 32.921 32.600 -0.046 0.000 1.489 71 M HN -0.054 nan 8.290 nan 0.000 0.484 72 A N 2.248 125.023 122.820 -0.075 0.000 2.483 72 A HA 0.270 4.590 4.320 0.001 0.000 0.238 72 A C -1.194 176.357 177.584 -0.056 0.000 1.070 72 A CA -0.736 51.262 52.037 -0.066 0.000 0.770 72 A CB -0.299 18.657 19.000 -0.072 0.000 1.008 72 A HN 0.187 nan 8.150 nan 0.000 0.497 73 P HA -0.025 nan 4.420 nan 0.000 0.233 73 P C 0.289 177.586 177.300 -0.005 0.000 1.167 73 P CA 0.858 63.943 63.100 -0.025 0.000 0.770 73 P CB 0.145 31.838 31.700 -0.012 0.000 0.837 74 R N 0.370 120.869 120.500 -0.003 0.000 3.785 74 R HA 0.186 4.527 4.340 0.001 0.000 0.255 74 R C 1.251 177.566 176.300 0.025 0.000 1.485 74 R CA -0.021 56.099 56.100 0.034 0.000 1.555 74 R CB -0.220 30.089 30.300 0.015 0.000 1.362 74 R HN 0.144 nan 8.270 nan 0.000 0.702 75 S N -0.930 114.758 115.700 -0.020 0.000 2.522 75 S HA -0.013 4.457 4.470 0.001 0.000 0.227 75 S C 0.286 174.808 174.600 -0.131 0.000 0.986 75 S CA -0.268 57.862 58.200 -0.116 0.000 0.929 75 S CB 0.059 63.123 63.200 -0.228 0.000 0.769 75 S HN 0.394 nan 8.310 nan 0.000 0.529 76 W N 2.128 123.471 121.300 0.072 0.000 2.388 76 W HA 0.546 5.206 4.660 0.001 0.000 0.308 76 W C -0.462 176.198 176.519 0.235 0.000 1.263 76 W CA -0.891 56.539 57.345 0.142 0.000 1.286 76 W CB 0.546 30.061 29.460 0.093 0.000 1.294 76 W HN 0.096 nan 8.180 nan 0.000 0.493 77 L N 4.572 126.061 121.223 0.443 0.000 2.296 77 L HA 0.623 4.963 4.340 0.001 0.000 0.286 77 L C 0.378 177.351 176.870 0.171 0.000 1.023 77 L CA -1.084 53.911 54.840 0.257 0.000 0.812 77 L CB 1.052 43.180 42.059 0.116 0.000 1.223 77 L HN 0.421 nan 8.230 nan 0.000 0.421 78 A N 4.430 127.192 122.820 -0.096 0.000 2.269 78 A HA 0.664 4.984 4.320 0.001 0.000 0.302 78 A C -0.371 176.837 177.584 -0.627 0.000 1.266 78 A CA -0.380 51.142 52.037 -0.858 0.000 0.894 78 A CB 0.634 18.844 19.000 -1.316 0.000 1.147 78 A HN 0.446 nan 8.150 nan 0.000 0.537 79 V N 2.571 122.194 119.914 -0.484 0.000 2.540 79 V HA 0.598 4.719 4.120 0.001 0.000 0.302 79 V C 0.154 176.173 176.094 -0.124 0.000 1.035 79 V CA -0.355 61.835 62.300 -0.183 0.000 0.873 79 V CB 1.912 33.691 31.823 -0.073 0.000 0.992 79 V HN 0.870 nan 8.190 nan 0.000 0.428 80 T N 3.805 118.374 114.554 0.026 0.000 2.824 80 T HA 0.597 4.948 4.350 0.001 0.000 0.282 80 T C -0.662 173.971 174.700 -0.111 0.000 0.993 80 T CA -0.331 61.779 62.100 0.016 0.000 0.967 80 T CB 1.739 70.632 68.868 0.042 0.000 0.960 80 T HN 0.366 nan 8.240 nan 0.000 0.441 81 V N 3.769 123.634 119.914 -0.082 0.000 2.417 81 V HA 0.340 4.460 4.120 0.001 0.000 0.291 81 V C -0.083 175.954 176.094 -0.095 0.000 1.024 81 V CA -0.942 61.307 62.300 -0.085 0.000 0.861 81 V CB 1.718 33.530 31.823 -0.018 0.000 0.985 81 V HN 0.830 nan 8.190 nan 0.000 0.436 82 D N 3.708 124.018 120.400 -0.150 0.000 2.336 82 D HA 0.044 4.684 4.640 0.001 0.000 0.249 82 D C 1.406 177.744 176.300 0.064 0.000 1.213 82 D CA 0.163 54.147 54.000 -0.027 0.000 0.870 82 D CB 1.851 42.614 40.800 -0.062 0.000 1.076 82 D HN 0.719 nan 8.370 nan 0.000 0.483 83 T N 1.204 115.828 114.554 0.118 0.000 3.051 83 T HA -0.002 4.348 4.350 0.001 0.000 0.269 83 T C 1.662 176.401 174.700 0.064 0.000 1.127 83 T CA 0.775 62.920 62.100 0.075 0.000 1.107 83 T CB 0.040 68.954 68.868 0.076 0.000 0.898 83 T HN 0.308 nan 8.240 nan 0.000 0.517 84 A N 1.922 124.792 122.820 0.083 0.000 1.930 84 A HA 0.130 4.450 4.320 0.001 0.000 0.215 84 A C 2.529 180.139 177.584 0.044 0.000 1.176 84 A CA 1.443 53.518 52.037 0.063 0.000 0.632 84 A CB -0.440 18.607 19.000 0.079 0.000 0.819 84 A HN 0.730 nan 8.150 nan 0.000 0.445 85 S N -3.677 112.047 115.700 0.040 0.000 2.632 85 S HA 0.291 4.762 4.470 0.001 0.000 0.237 85 S C 0.714 175.316 174.600 0.003 0.000 1.037 85 S CA 0.866 59.077 58.200 0.019 0.000 1.009 85 S CB 0.270 63.480 63.200 0.016 0.000 0.974 85 S HN 0.680 nan 8.310 nan 0.000 0.544 86 S N 0.556 116.258 115.700 0.003 0.000 3.127 86 S HA -0.172 4.298 4.470 0.001 0.000 0.281 86 S C 0.645 175.228 174.600 -0.027 0.000 1.293 86 S CA 0.565 58.762 58.200 -0.005 0.000 1.156 86 S CB -2.171 61.032 63.200 0.006 0.000 1.389 86 S HN 1.386 nan 8.310 nan 0.000 0.672 87 A N 0.463 123.253 122.820 -0.049 0.000 2.483 87 A HA 0.545 4.866 4.320 0.001 0.000 0.238 87 A C 0.292 177.814 177.584 -0.103 0.000 1.070 87 A CA 0.430 52.419 52.037 -0.081 0.000 0.770 87 A CB 0.133 19.080 19.000 -0.088 0.000 1.008 87 A HN 0.532 nan 8.150 nan 0.000 0.497 88 I N 1.355 121.868 120.570 -0.095 0.000 2.569 88 I HA 0.471 4.641 4.170 0.001 0.000 0.296 88 I C -0.838 175.222 176.117 -0.095 0.000 1.028 88 I CA -0.782 60.463 61.300 -0.091 0.000 1.082 88 I CB 2.170 40.140 38.000 -0.050 0.000 1.264 88 I HN 0.296 nan 8.210 nan 0.000 0.429 89 V N 6.231 126.085 119.914 -0.100 0.000 2.577 89 V HA 0.516 4.636 4.120 0.001 0.000 0.303 89 V C -0.514 175.605 176.094 0.042 0.000 1.042 89 V CA -0.583 61.670 62.300 -0.079 0.000 0.872 89 V CB 2.350 34.054 31.823 -0.198 0.000 0.998 89 V HN 0.427 nan 8.190 nan 0.000 0.423 90 V N 3.447 123.392 119.914 0.051 0.000 2.709 90 V HA 0.860 4.980 4.120 0.001 0.000 0.308 90 V C -0.056 176.094 176.094 0.095 0.000 1.062 90 V CA -0.490 61.866 62.300 0.094 0.000 0.901 90 V CB 2.256 34.100 31.823 0.036 0.000 1.003 90 V HN 0.998 nan 8.190 nan 0.000 0.425 91 T N 0.906 115.546 114.554 0.145 0.000 2.896 91 T HA 0.688 5.039 4.350 0.001 0.000 0.297 91 T C -0.954 173.731 174.700 -0.026 0.000 1.108 91 T CA -0.803 61.336 62.100 0.065 0.000 1.004 91 T CB 2.322 71.283 68.868 0.154 0.000 1.159 91 T HN 0.575 nan 8.240 nan 0.000 0.499 92 Q N 0.315 119.973 119.800 -0.236 0.000 2.266 92 Q HA 0.494 4.834 4.340 0.001 0.000 0.261 92 Q C -1.009 174.695 176.000 -0.493 0.000 0.985 92 Q CA -0.886 54.802 55.803 -0.192 0.000 0.873 92 Q CB 1.151 29.813 28.738 -0.125 0.000 1.306 92 Q HN 0.720 nan 8.270 nan 0.000 0.447 93 H N 0.147 119.330 119.070 0.189 0.000 3.012 93 H HA 0.192 4.749 4.556 0.001 0.000 0.367 93 H C 0.214 175.652 175.328 0.183 0.000 1.211 93 H CA -0.272 55.885 56.048 0.181 0.000 1.139 93 H CB 2.086 31.989 29.762 0.235 0.000 1.838 93 H HN 0.915 nan 8.280 nan 0.000 0.550 94 G N 0.448 109.387 108.800 0.231 0.000 2.494 94 G HA2 -0.043 3.917 3.960 0.001 0.000 0.216 94 G HA3 -0.043 3.917 3.960 0.001 0.000 0.216 94 G C 0.670 175.701 174.900 0.219 0.000 1.140 94 G CA 0.407 45.614 45.100 0.178 0.000 0.801 94 G HN 0.206 nan 8.290 nan 0.000 0.536 95 R N -0.188 120.389 120.500 0.129 0.000 2.698 95 R HA 0.376 4.717 4.340 0.001 0.000 0.275 95 R C -1.057 175.021 176.300 -0.371 0.000 1.001 95 R CA -0.595 55.474 56.100 -0.052 0.000 0.896 95 R CB 2.013 32.280 30.300 -0.055 0.000 1.218 95 R HN 0.022 nan 8.270 nan 0.000 0.462 96 V N 0.876 120.306 119.914 -0.806 0.000 2.389 96 V HA 0.561 4.681 4.120 0.001 0.000 0.264 96 V C 0.469 176.093 176.094 -0.782 0.000 1.049 96 V CA -0.412 61.145 62.300 -1.238 0.000 0.932 96 V CB 0.267 31.049 31.823 -1.735 0.000 1.011 96 V HN 0.887 nan 8.190 nan 0.000 0.475 97 T N 0.706 114.874 114.554 -0.642 0.000 2.804 97 T HA 0.441 4.791 4.350 0.001 0.000 0.290 97 T C 0.839 175.275 174.700 -0.439 0.000 1.099 97 T CA 0.029 61.868 62.100 -0.435 0.000 1.011 97 T CB 1.533 70.230 68.868 -0.284 0.000 1.291 97 T HN 0.293 nan 8.240 nan 0.000 0.523 98 S N -0.232 115.273 115.700 -0.324 0.000 2.387 98 S HA -0.046 4.425 4.470 0.001 0.000 0.226 98 S C 2.161 176.556 174.600 -0.341 0.000 1.026 98 S CA 0.990 59.015 58.200 -0.290 0.000 0.972 98 S CB -0.518 62.581 63.200 -0.168 0.000 0.814 98 S HN 0.538 nan 8.310 nan 0.000 0.477 99 V N 2.221 121.937 119.914 -0.329 0.000 2.343 99 V HA -0.195 3.925 4.120 0.001 0.000 0.247 99 V C 2.657 178.381 176.094 -0.618 0.000 1.051 99 V CA 1.669 63.688 62.300 -0.468 0.000 1.036 99 V CB -1.234 30.390 31.823 -0.332 0.000 0.654 99 V HN 0.531 nan 8.190 nan 0.000 0.451 100 A N 0.040 122.601 122.820 -0.433 0.000 1.978 100 A HA -0.159 4.161 4.320 0.001 0.000 0.220 100 A C 2.415 179.703 177.584 -0.493 0.000 1.170 100 A CA 2.171 53.958 52.037 -0.416 0.000 0.636 100 A CB -0.699 18.023 19.000 -0.464 0.000 0.810 100 A HN 0.587 nan 8.150 nan 0.000 0.448 101 A N -0.729 121.818 122.820 -0.455 0.000 1.873 101 A HA -0.196 4.124 4.320 0.001 0.000 0.215 101 A C 2.125 179.220 177.584 -0.815 0.000 1.186 101 A CA 1.663 53.332 52.037 -0.613 0.000 0.616 101 A CB -0.536 18.112 19.000 -0.587 0.000 0.823 101 A HN 0.644 nan 8.150 nan 0.000 0.442 102 Q N -1.139 118.216 119.800 -0.742 0.000 2.079 102 Q HA -0.165 4.175 4.340 0.001 0.000 0.200 102 Q C 1.910 177.594 176.000 -0.528 0.000 0.974 102 Q CA 1.682 56.865 55.803 -1.033 0.000 0.840 102 Q CB -0.327 27.691 28.738 -1.200 0.000 0.898 102 Q HN 0.892 nan 8.270 nan 0.000 0.430 103 H N -1.234 117.698 119.070 -0.231 0.000 2.353 103 H HA -0.166 4.391 4.556 0.001 0.000 0.300 103 H C 2.079 177.424 175.328 0.029 0.000 1.090 103 H CA 1.320 57.367 56.048 -0.003 0.000 1.327 103 H CB -0.049 29.773 29.762 0.101 0.000 1.383 103 H HN 0.357 nan 8.280 nan 0.000 0.508 104 H N 0.006 119.059 119.070 -0.028 0.000 2.319 104 H HA -0.207 4.349 4.556 0.001 0.000 0.299 104 H C 1.720 177.039 175.328 -0.014 0.000 1.092 104 H CA 1.907 57.920 56.048 -0.057 0.000 1.302 104 H CB -0.237 29.307 29.762 -0.363 0.000 1.373 104 H HN 0.385 nan 8.280 nan 0.000 0.497 105 W N 0.467 121.709 121.300 -0.098 0.000 2.436 105 W HA 0.099 4.759 4.660 0.001 0.000 0.284 105 W C 2.719 179.259 176.519 0.035 0.000 1.225 105 W CA 1.071 58.382 57.345 -0.057 0.000 1.271 105 W CB -1.042 28.433 29.460 0.025 0.000 1.114 105 W HN 0.433 nan 8.180 nan 0.000 0.559 106 A N 0.434 123.449 122.820 0.325 0.000 1.908 106 A HA -0.196 4.124 4.320 0.001 0.000 0.218 106 A C 2.038 179.727 177.584 0.175 0.000 1.181 106 A CA 2.593 54.842 52.037 0.354 0.000 0.627 106 A CB -1.098 18.184 19.000 0.470 0.000 0.818 106 A HN 0.200 nan 8.150 nan 0.000 0.445 107 T N 0.260 114.870 114.554 0.093 0.000 2.737 107 T HA 0.011 4.361 4.350 0.001 0.000 0.265 107 T C 2.260 176.936 174.700 -0.040 0.000 1.038 107 T CA 1.559 63.670 62.100 0.018 0.000 1.144 107 T CB -0.509 68.337 68.868 -0.036 0.000 0.866 107 T HN 0.604 nan 8.240 nan 0.000 0.434 108 A N 1.123 123.861 122.820 -0.137 0.000 1.940 108 A HA -0.065 4.255 4.320 0.001 0.000 0.219 108 A C 2.291 179.896 177.584 0.036 0.000 1.176 108 A CA 1.290 53.209 52.037 -0.197 0.000 0.631 108 A CB -0.861 17.901 19.000 -0.397 0.000 0.814 108 A HN 0.527 nan 8.150 nan 0.000 0.446 109 I N -0.373 120.319 120.570 0.203 0.000 2.142 109 I HA -0.297 3.873 4.170 0.001 0.000 0.240 109 I C 2.985 179.166 176.117 0.107 0.000 1.078 109 I CA 1.152 62.563 61.300 0.184 0.000 1.343 109 I CB -0.382 37.509 38.000 -0.181 0.000 1.046 109 I HN 0.362 nan 8.210 nan 0.000 0.405 110 A N 0.084 122.952 122.820 0.080 0.000 1.978 110 A HA -0.145 4.175 4.320 0.001 0.000 0.220 110 A C 2.372 179.996 177.584 0.067 0.000 1.170 110 A CA 1.788 53.877 52.037 0.086 0.000 0.636 110 A CB -0.749 18.301 19.000 0.084 0.000 0.810 110 A HN 0.291 nan 8.150 nan 0.000 0.448 111 V N -0.870 119.069 119.914 0.042 0.000 2.426 111 V HA -0.038 4.083 4.120 0.001 0.000 0.242 111 V C 2.100 178.217 176.094 0.038 0.000 1.036 111 V CA 1.581 63.894 62.300 0.022 0.000 1.044 111 V CB -0.345 31.461 31.823 -0.029 0.000 0.688 111 V HN 0.538 nan 8.190 nan 0.000 0.462 112 L N -0.485 120.774 121.223 0.060 0.000 2.664 112 L HA 0.553 4.894 4.340 0.001 0.000 0.233 112 L C 0.990 177.989 176.870 0.216 0.000 1.113 112 L CA 0.573 55.482 54.840 0.115 0.000 0.896 112 L CB 0.031 42.137 42.059 0.078 0.000 1.163 112 L HN 0.503 nan 8.230 nan 0.000 0.497 113 G N 1.055 109.979 108.800 0.206 0.000 2.712 113 G HA2 -0.207 3.754 3.960 0.001 0.000 0.683 113 G HA3 -0.207 3.754 3.960 0.001 0.000 0.683 113 G C -0.685 174.311 174.900 0.160 0.000 1.320 113 G CA -0.788 44.406 45.100 0.157 0.000 0.847 113 G HN 0.151 nan 8.290 nan 0.000 0.553 114 R N 1.072 121.583 120.500 0.017 0.000 2.340 114 R HA 0.521 4.861 4.340 0.001 0.000 0.300 114 R C -1.535 174.581 176.300 -0.307 0.000 1.069 114 R CA -1.036 54.959 56.100 -0.175 0.000 0.984 114 R CB 0.704 30.971 30.300 -0.054 0.000 1.003 114 R HN 0.518 nan 8.270 nan 0.000 0.459 115 P HA 0.219 nan 4.420 nan 0.000 0.281 115 P C -0.587 176.436 177.300 -0.462 0.000 1.281 115 P CA -0.523 62.126 63.100 -0.753 0.000 0.811 115 P CB 1.009 31.714 31.700 -1.659 0.000 1.154 116 K N -0.795 119.405 120.400 -0.333 0.000 2.166 116 K HA 0.344 4.664 4.320 0.001 0.000 0.201 116 K C 0.870 177.334 176.600 -0.227 0.000 1.052 116 K CA 0.721 56.880 56.287 -0.213 0.000 0.969 116 K CB -0.303 32.119 32.500 -0.131 0.000 0.761 116 K HN 0.627 nan 8.250 nan 0.000 0.459 117 A N 0.591 123.246 122.820 -0.274 0.000 2.594 117 A HA 0.710 5.031 4.320 0.001 0.000 0.295 117 A C -1.292 176.147 177.584 -0.242 0.000 1.071 117 A CA -0.682 51.226 52.037 -0.214 0.000 0.685 117 A CB 1.275 20.206 19.000 -0.115 0.000 1.285 117 A HN 0.065 nan 8.150 nan 0.000 0.405 118 I N 0.808 121.271 120.570 -0.178 0.000 2.509 118 I HA 0.434 4.604 4.170 0.001 0.000 0.293 118 I C -0.207 175.954 176.117 0.074 0.000 1.020 118 I CA -0.556 60.682 61.300 -0.104 0.000 1.088 118 I CB 2.293 40.094 38.000 -0.332 0.000 1.267 118 I HN 0.673 nan 8.210 nan 0.000 0.430 119 K N 4.527 124.982 120.400 0.093 0.000 2.307 119 K HA 0.573 4.894 4.320 0.001 0.000 0.263 119 K C -0.526 176.106 176.600 0.053 0.000 0.973 119 K CA -0.335 55.996 56.287 0.074 0.000 0.846 119 K CB 1.312 33.838 32.500 0.044 0.000 1.100 119 K HN 0.764 nan 8.250 nan 0.000 0.438 120 T N -0.361 114.219 114.554 0.042 0.000 2.831 120 T HA 0.435 4.786 4.350 0.001 0.000 0.287 120 T C -0.282 174.438 174.700 0.034 0.000 1.070 120 T CA -0.913 61.130 62.100 -0.096 0.000 1.010 120 T CB 1.204 69.746 68.868 -0.544 0.000 1.264 120 T HN 0.554 nan 8.240 nan 0.000 0.532 121 D N -0.073 120.385 120.400 0.096 0.000 2.507 121 D HA 0.269 4.909 4.640 0.001 0.000 0.280 121 D C 0.124 176.577 176.300 0.254 0.000 1.219 121 D CA -0.799 53.300 54.000 0.164 0.000 1.085 121 D CB -0.111 40.795 40.800 0.176 0.000 1.134 121 D HN 0.555 nan 8.370 nan 0.000 0.583 122 N N -1.589 117.232 118.700 0.201 0.000 2.295 122 N HA 0.285 5.025 4.740 0.001 0.000 0.221 122 N C 0.310 175.932 175.510 0.186 0.000 1.129 122 N CA -0.163 53.002 53.050 0.190 0.000 0.836 122 N CB 0.660 39.212 38.487 0.108 0.000 1.040 122 N HN 0.529 nan 8.380 nan 0.000 0.494 123 G N 0.477 109.426 108.800 0.248 0.000 2.464 123 G HA2 0.061 4.021 3.960 0.001 0.000 0.231 123 G HA3 0.061 4.021 3.960 0.001 0.000 0.231 123 G C 0.645 175.538 174.900 -0.011 0.000 1.267 123 G CA -0.254 44.882 45.100 0.059 0.000 0.863 123 G HN 0.310 nan 8.290 nan 0.000 0.559 127 T N -1.942 112.777 114.554 0.276 0.000 3.044 127 T HA 0.282 4.633 4.350 0.001 0.000 0.260 127 T C 0.807 175.591 174.700 0.141 0.000 1.019 127 T CA 0.506 62.748 62.100 0.237 0.000 0.921 127 T CB -0.192 68.794 68.868 0.196 0.000 1.053 127 T HN 0.123 nan 8.240 nan 0.000 0.533 128 S N 1.267 117.021 115.700 0.089 0.000 2.589 128 S HA 0.318 4.789 4.470 0.001 0.000 0.265 128 S C 1.295 175.949 174.600 0.089 0.000 1.342 128 S CA -0.837 57.397 58.200 0.057 0.000 1.005 128 S CB 1.029 64.234 63.200 0.008 0.000 0.909 128 S HN 0.034 nan 8.310 nan 0.000 0.555 129 K N 1.021 121.465 120.400 0.072 0.000 2.103 129 K HA -0.104 4.216 4.320 0.001 0.000 0.207 129 K C 2.497 179.159 176.600 0.103 0.000 1.048 129 K CA 1.544 57.880 56.287 0.082 0.000 0.930 129 K CB -0.972 31.564 32.500 0.059 0.000 0.716 129 K HN 0.724 nan 8.250 nan 0.000 0.444 130 S N 0.322 116.075 115.700 0.089 0.000 2.351 130 S HA -0.150 4.321 4.470 0.001 0.000 0.220 130 S C 1.936 176.643 174.600 0.179 0.000 1.035 130 S CA 2.265 60.531 58.200 0.110 0.000 1.031 130 S CB -0.350 62.885 63.200 0.057 0.000 0.928 130 S HN 0.353 nan 8.310 nan 0.000 0.433 131 T N 2.269 116.921 114.554 0.163 0.000 2.788 131 T HA -0.006 4.345 4.350 0.001 0.000 0.268 131 T C 1.976 176.857 174.700 0.301 0.000 1.044 131 T CA 1.118 63.375 62.100 0.261 0.000 1.139 131 T CB -0.264 68.747 68.868 0.238 0.000 0.867 131 T HN 0.401 nan 8.240 nan 0.000 0.454 132 R N 0.750 121.382 120.500 0.221 0.000 2.083 132 R HA -0.110 4.231 4.340 0.001 0.000 0.237 132 R C 2.579 178.992 176.300 0.189 0.000 1.137 132 R CA 1.511 57.730 56.100 0.197 0.000 0.951 132 R CB -0.260 30.134 30.300 0.156 0.000 0.851 132 R HN 0.303 nan 8.270 nan 0.000 0.434 133 E N 0.163 120.474 120.200 0.183 0.000 2.106 133 E HA -0.205 4.146 4.350 0.001 0.000 0.192 133 E C 1.589 178.315 176.600 0.210 0.000 0.984 133 E CA 1.143 57.637 56.400 0.157 0.000 0.806 133 E CB -0.322 29.457 29.700 0.131 0.000 0.750 133 E HN 0.362 nan 8.360 nan 0.000 0.458 134 W N 0.444 121.822 121.300 0.130 0.000 2.358 134 W HA -0.115 4.545 4.660 0.001 0.000 0.303 134 W C 1.759 178.424 176.519 0.243 0.000 1.208 134 W CA 1.751 59.215 57.345 0.199 0.000 1.274 134 W CB -0.214 29.389 29.460 0.239 0.000 1.138 134 W HN 0.118 nan 8.180 nan 0.000 0.515 135 L N -0.013 121.479 121.223 0.448 0.000 2.072 135 L HA -0.123 4.217 4.340 0.001 0.000 0.205 135 L C 2.711 179.625 176.870 0.074 0.000 1.079 135 L CA 1.214 56.189 54.840 0.225 0.000 0.752 135 L CB -1.273 40.865 42.059 0.132 0.000 0.906 135 L HN 0.048 nan 8.230 nan 0.000 0.436 136 A N 0.119 122.982 122.820 0.072 0.000 1.902 136 A HA -0.259 4.061 4.320 0.001 0.000 0.217 136 A C 2.415 179.974 177.584 -0.042 0.000 1.181 136 A CA 1.789 53.837 52.037 0.017 0.000 0.623 136 A CB -0.610 18.408 19.000 0.029 0.000 0.818 136 A HN 0.345 nan 8.150 nan 0.000 0.443 137 R N -1.727 118.722 120.500 -0.086 0.000 2.103 137 R HA -0.219 4.122 4.340 0.001 0.000 0.242 137 R C 1.803 177.906 176.300 -0.328 0.000 1.142 137 R CA 2.044 58.012 56.100 -0.219 0.000 0.960 137 R CB -0.343 29.762 30.300 -0.325 0.000 0.858 137 R HN 0.686 nan 8.270 nan 0.000 0.439 138 W N -0.614 120.469 121.300 -0.363 0.000 2.905 138 W HA 0.199 4.859 4.660 0.001 0.000 0.251 138 W C 1.180 177.558 176.519 -0.236 0.000 1.305 138 W CA 0.997 58.130 57.345 -0.353 0.000 1.465 138 W CB 0.389 29.547 29.460 -0.503 0.000 1.122 138 W HN 0.475 nan 8.180 nan 0.000 0.659 139 G N 0.642 109.445 108.800 0.005 0.000 2.132 139 G HA2 -0.301 3.660 3.960 0.001 0.000 0.228 139 G HA3 -0.301 3.660 3.960 0.001 0.000 0.228 139 G C -0.131 174.746 174.900 -0.038 0.000 1.000 139 G CA -0.319 44.768 45.100 -0.022 0.000 0.693 139 G HN 0.160 nan 8.290 nan 0.000 0.515 140 I N 1.384 121.922 120.570 -0.053 0.000 2.336 140 I HA 0.596 4.766 4.170 0.001 0.000 0.292 140 I C 0.959 177.014 176.117 -0.103 0.000 0.991 140 I CA -0.439 60.778 61.300 -0.139 0.000 1.227 140 I CB 1.607 39.452 38.000 -0.258 0.000 1.366 140 I HN 0.290 nan 8.210 nan 0.000 0.466 141 A N 6.634 129.393 122.820 -0.102 0.000 2.332 141 A HA 0.377 4.697 4.320 0.001 0.000 0.258 141 A C -0.473 177.109 177.584 -0.003 0.000 1.087 141 A CA 0.024 52.034 52.037 -0.045 0.000 0.802 141 A CB 0.362 19.328 19.000 -0.056 0.000 1.042 141 A HN 0.894 nan 8.150 nan 0.000 0.489 142 H N -0.311 118.708 119.070 -0.085 0.000 2.996 142 H HA 0.600 5.157 4.556 0.001 0.000 0.368 142 H C -1.609 173.696 175.328 -0.037 0.000 1.185 142 H CA 0.130 56.129 56.048 -0.082 0.000 1.160 142 H CB 2.037 31.765 29.762 -0.057 0.000 1.820 142 H HN 0.806 nan 8.280 nan 0.000 0.547 143 T N 1.627 115.920 114.554 -0.434 0.000 2.933 143 T HA 0.160 4.511 4.350 0.001 0.000 0.305 143 T C 0.604 175.055 174.700 -0.416 0.000 1.092 143 T CA -0.008 61.846 62.100 -0.410 0.000 1.008 143 T CB 1.277 70.049 68.868 -0.160 0.000 1.102 143 T HN 0.722 nan 8.240 nan 0.000 0.469 144 T N 0.746 115.116 114.554 -0.306 0.000 3.122 144 T HA 0.557 4.908 4.350 0.001 0.000 0.250 144 T C 1.414 176.079 174.700 -0.058 0.000 1.067 144 T CA 0.604 62.625 62.100 -0.132 0.000 0.966 144 T CB -0.544 68.293 68.868 -0.052 0.000 1.002 144 T HN 1.633 nan 8.240 nan 0.000 0.542 145 G N 2.131 110.889 108.800 -0.070 0.000 2.498 145 G HA2 -0.113 3.847 3.960 0.001 0.000 0.245 145 G HA3 -0.113 3.847 3.960 0.001 0.000 0.245 145 G C -0.782 174.103 174.900 -0.026 0.000 1.204 145 G CA -0.334 44.745 45.100 -0.035 0.000 0.933 145 G HN 0.581 nan 8.290 nan 0.000 0.574 146 I N 2.917 123.480 120.570 -0.011 0.000 2.412 146 I HA 0.471 4.642 4.170 0.001 0.000 0.296 146 I C -1.917 174.201 176.117 0.001 0.000 0.987 146 I CA -2.474 58.822 61.300 -0.006 0.000 1.180 146 I CB 1.517 39.516 38.000 -0.002 0.000 1.340 146 I HN 0.285 nan 8.210 nan 0.000 0.455 147 P HA 0.063 nan 4.420 nan 0.000 0.250 147 P C 0.633 177.940 177.300 0.011 0.000 1.161 147 P CA 0.546 63.651 63.100 0.008 0.000 0.863 147 P CB -0.064 31.640 31.700 0.006 0.000 0.827 148 G N 3.650 112.460 108.800 0.016 0.000 2.303 148 G HA2 -0.276 3.684 3.960 0.001 0.000 0.260 148 G HA3 -0.276 3.684 3.960 0.001 0.000 0.260 148 G C 1.074 175.984 174.900 0.016 0.000 1.106 148 G CA 0.011 45.121 45.100 0.017 0.000 0.900 148 G HN 0.462 nan 8.290 nan 0.000 0.495 149 N N 0.315 119.025 118.700 0.018 0.000 2.157 149 N HA -0.285 4.455 4.740 0.001 0.000 0.198 149 N C 2.004 177.523 175.510 0.016 0.000 0.987 149 N CA 2.891 55.951 53.050 0.016 0.000 0.899 149 N CB -0.196 38.304 38.487 0.021 0.000 1.077 149 N HN 1.505 nan 8.380 nan 0.000 0.586 150 S N -3.197 112.515 115.700 0.020 0.000 3.844 150 S HA -0.210 4.261 4.470 0.001 0.000 0.253 150 S C 0.133 174.745 174.600 0.020 0.000 1.730 150 S CA 1.421 59.632 58.200 0.018 0.000 3.916 150 S CB -1.428 61.781 63.200 0.014 0.000 0.394 150 S HN 0.618 nan 8.310 nan 0.000 0.460 151 Q N -0.414 119.397 119.800 0.018 0.000 3.018 151 Q HA 0.583 4.924 4.340 0.001 0.000 0.209 151 Q C 0.995 177.007 176.000 0.020 0.000 1.036 151 Q CA -0.190 55.624 55.803 0.019 0.000 0.886 151 Q CB 0.403 29.150 28.738 0.015 0.000 2.058 151 Q HN 1.483 nan 8.270 nan 0.000 0.452 152 G N 0.036 108.848 108.800 0.019 0.000 2.160 152 G HA2 -0.243 3.717 3.960 0.001 0.000 0.251 152 G HA3 -0.243 3.717 3.960 0.001 0.000 0.251 152 G C 0.249 175.163 174.900 0.025 0.000 1.008 152 G CA 0.477 45.588 45.100 0.019 0.000 0.724 152 G HN 0.296 nan 8.290 nan 0.000 0.514 153 Q N -1.874 117.944 119.800 0.029 0.000 2.028 153 Q HA 0.438 4.778 4.340 0.001 0.000 0.207 153 Q C 2.100 178.121 176.000 0.035 0.000 0.776 153 Q CA 0.685 56.510 55.803 0.036 0.000 1.015 153 Q CB 0.509 29.274 28.738 0.044 0.000 1.215 153 Q HN 0.736 nan 8.270 nan 0.000 0.445 154 A N 0.720 123.557 122.820 0.029 0.000 1.902 154 A HA -0.151 4.170 4.320 0.001 0.000 0.217 154 A C 2.068 179.667 177.584 0.025 0.000 1.181 154 A CA 1.271 53.323 52.037 0.026 0.000 0.623 154 A CB -0.306 18.706 19.000 0.021 0.000 0.818 154 A HN 0.286 nan 8.150 nan 0.000 0.443 155 M N -1.258 118.357 119.600 0.025 0.000 2.086 155 M HA -0.124 4.356 4.480 0.001 0.000 0.261 155 M C 2.206 178.520 176.300 0.023 0.000 1.067 155 M CA 1.630 56.943 55.300 0.022 0.000 1.116 155 M CB -0.514 32.100 32.600 0.023 0.000 1.348 155 M HN 0.304 nan 8.290 nan 0.000 0.407 156 V N 0.660 120.591 119.914 0.028 0.000 2.407 156 V HA -0.223 3.897 4.120 0.001 0.000 0.248 156 V C 2.273 178.386 176.094 0.032 0.000 1.055 156 V CA 1.850 64.166 62.300 0.027 0.000 1.049 156 V CB -0.387 31.455 31.823 0.031 0.000 0.662 156 V HN 0.410 nan 8.190 nan 0.000 0.455 157 E N 0.146 120.368 120.200 0.037 0.000 2.072 157 E HA -0.240 4.111 4.350 0.001 0.000 0.191 157 E C 2.236 178.855 176.600 0.031 0.000 0.985 157 E CA 1.632 58.056 56.400 0.040 0.000 0.801 157 E CB -0.459 29.266 29.700 0.041 0.000 0.750 157 E HN 0.692 nan 8.360 nan 0.000 0.452 158 R N 1.056 121.571 120.500 0.025 0.000 2.073 158 R HA -0.075 4.265 4.340 0.001 0.000 0.234 158 R C 2.273 178.584 176.300 0.019 0.000 1.134 158 R CA 1.587 57.699 56.100 0.020 0.000 0.952 158 R CB -0.333 29.976 30.300 0.015 0.000 0.850 158 R HN 0.110 nan 8.270 nan 0.000 0.433 159 A N 1.390 124.221 122.820 0.018 0.000 1.948 159 A HA -0.220 4.100 4.320 0.001 0.000 0.220 159 A C 1.781 179.375 177.584 0.017 0.000 1.177 159 A CA 1.839 53.885 52.037 0.014 0.000 0.636 159 A CB -0.694 18.310 19.000 0.007 0.000 0.815 159 A HN 0.498 nan 8.150 nan 0.000 0.449 160 N N -0.510 118.203 118.700 0.023 0.000 2.120 160 N HA -0.158 4.583 4.740 0.001 0.000 0.188 160 N C 1.881 177.405 175.510 0.025 0.000 1.024 160 N CA 1.498 54.565 53.050 0.028 0.000 0.852 160 N CB -0.482 38.032 38.487 0.045 0.000 1.003 160 N HN 0.655 nan 8.380 nan 0.000 0.424 161 R N 1.001 121.515 120.500 0.024 0.000 2.062 161 R HA 0.015 4.356 4.340 0.001 0.000 0.231 161 R C 2.240 178.550 176.300 0.017 0.000 1.136 161 R CA 0.812 56.923 56.100 0.019 0.000 0.948 161 R CB -0.361 29.950 30.300 0.019 0.000 0.845 161 R HN 0.153 nan 8.270 nan 0.000 0.430 162 L N 1.023 122.257 121.223 0.018 0.000 2.042 162 L HA -0.238 4.103 4.340 0.001 0.000 0.210 162 L C 2.627 179.509 176.870 0.020 0.000 1.076 162 L CA 0.926 55.778 54.840 0.020 0.000 0.749 162 L CB -0.624 41.450 42.059 0.024 0.000 0.893 162 L HN 0.305 nan 8.230 nan 0.000 0.432 163 L N 0.271 121.505 121.223 0.018 0.000 2.012 163 L HA -0.241 4.100 4.340 0.001 0.000 0.210 163 L C 2.460 179.340 176.870 0.016 0.000 1.073 163 L CA 1.903 56.753 54.840 0.016 0.000 0.748 163 L CB -0.550 41.518 42.059 0.014 0.000 0.891 163 L HN 0.100 nan 8.230 nan 0.000 0.431 164 K N -0.911 119.498 120.400 0.014 0.000 2.283 164 K HA -0.173 4.147 4.320 0.001 0.000 0.202 164 K C 1.675 178.282 176.600 0.012 0.000 1.048 164 K CA 1.340 57.633 56.287 0.010 0.000 0.948 164 K CB -0.149 32.354 32.500 0.005 0.000 0.742 164 K HN 0.447 nan 8.250 nan 0.000 0.458 165 D N 0.754 121.163 120.400 0.014 0.000 2.213 165 D HA -0.103 4.538 4.640 0.001 0.000 0.205 165 D C 1.813 178.125 176.300 0.020 0.000 0.961 165 D CA 0.880 54.889 54.000 0.015 0.000 0.853 165 D CB 0.249 41.058 40.800 0.014 0.000 0.967 165 D HN -0.139 nan 8.370 nan 0.000 0.496 166 K N 0.367 120.781 120.400 0.022 0.000 2.097 166 K HA 0.019 4.340 4.320 0.001 0.000 0.205 166 K C 1.919 178.537 176.600 0.030 0.000 1.050 166 K CA 0.953 57.256 56.287 0.027 0.000 0.938 166 K CB -0.429 32.086 32.500 0.025 0.000 0.718 166 K HN 0.231 nan 8.250 nan 0.000 0.442 167 I N 0.195 120.782 120.570 0.028 0.000 2.127 167 I HA -0.304 3.866 4.170 0.001 0.000 0.241 167 I C 2.661 178.801 176.117 0.039 0.000 1.075 167 I CA 1.514 62.834 61.300 0.033 0.000 1.334 167 I CB -0.318 37.696 38.000 0.022 0.000 1.040 167 I HN 0.222 nan 8.210 nan 0.000 0.405 168 R N 1.017 121.535 120.500 0.029 0.000 2.073 168 R HA -0.174 4.166 4.340 0.001 0.000 0.234 168 R C 2.414 178.733 176.300 0.032 0.000 1.134 168 R CA 2.297 58.415 56.100 0.030 0.000 0.952 168 R CB -0.335 29.976 30.300 0.019 0.000 0.850 168 R HN 0.406 nan 8.270 nan 0.000 0.433 169 V N -0.779 119.151 119.914 0.026 0.000 2.515 169 V HA -0.130 3.991 4.120 0.001 0.000 0.250 169 V C 2.058 178.168 176.094 0.026 0.000 1.058 169 V CA 1.516 63.830 62.300 0.022 0.000 1.064 169 V CB -0.478 31.356 31.823 0.020 0.000 0.675 169 V HN 0.274 nan 8.190 nan 0.000 0.461 170 L N 0.379 121.625 121.223 0.037 0.000 2.156 170 L HA 0.097 4.437 4.340 0.001 0.000 0.208 170 L C 2.996 179.900 176.870 0.057 0.000 1.095 170 L CA 1.296 56.162 54.840 0.043 0.000 0.770 170 L CB -0.788 41.304 42.059 0.055 0.000 0.914 170 L HN 0.429 nan 8.230 nan 0.000 0.439 171 A N 0.174 123.045 122.820 0.086 0.000 1.855 171 A HA -0.196 4.124 4.320 0.001 0.000 0.215 171 A C 2.143 179.776 177.584 0.082 0.000 1.191 171 A CA 1.446 53.582 52.037 0.165 0.000 0.613 171 A CB -0.421 18.678 19.000 0.166 0.000 0.829 171 A HN 0.404 nan 8.150 nan 0.000 0.442 172 E N -0.572 119.655 120.200 0.045 0.000 2.153 172 E HA -0.128 4.222 4.350 0.001 0.000 0.194 172 E C 2.047 178.614 176.600 -0.054 0.000 0.988 172 E CA 0.685 57.085 56.400 -0.000 0.000 0.811 172 E CB -0.371 29.334 29.700 0.008 0.000 0.746 172 E HN 0.626 nan 8.360 nan 0.000 0.466 173 G N 1.633 110.407 108.800 -0.043 0.000 2.442 173 G HA2 -0.241 3.719 3.960 0.001 0.000 0.219 173 G HA3 -0.241 3.719 3.960 0.001 0.000 0.219 173 G C 1.081 175.902 174.900 -0.132 0.000 1.141 173 G CA 0.841 45.903 45.100 -0.062 0.000 0.763 173 G HN 0.148 nan 8.290 nan 0.000 0.554 174 D N 0.263 120.535 120.400 -0.215 0.000 2.328 174 D HA 0.203 4.843 4.640 0.001 0.000 0.226 174 D C 1.867 177.744 176.300 -0.705 0.000 1.066 174 D CA 0.802 54.544 54.000 -0.430 0.000 0.861 174 D CB 0.029 40.517 40.800 -0.519 0.000 0.912 174 D HN 0.402 nan 8.370 nan 0.000 0.521 175 G N 0.837 109.372 108.800 -0.441 0.000 2.141 175 G HA2 -0.258 3.702 3.960 0.001 0.000 0.242 175 G HA3 -0.258 3.702 3.960 0.001 0.000 0.242 175 G C -0.135 174.589 174.900 -0.292 0.000 0.982 175 G CA -0.502 44.385 45.100 -0.354 0.000 0.662 175 G HN 0.199 nan 8.290 nan 0.000 0.527 176 F N 0.626 120.573 119.950 -0.005 0.000 2.332 176 F HA 0.637 5.165 4.527 0.001 0.000 0.368 176 F C 1.183 176.978 175.800 -0.008 0.000 1.110 176 F CA -1.599 56.397 58.000 -0.007 0.000 1.087 176 F CB 1.337 40.333 39.000 -0.008 0.000 1.235 176 F HN -0.084 nan 8.300 nan 0.000 0.470 177 M N 1.491 121.175 119.600 0.139 0.000 2.495 177 M HA 0.162 4.643 4.480 0.001 0.000 0.237 177 M C 0.619 176.955 176.300 0.059 0.000 1.131 177 M CA 0.482 55.826 55.300 0.075 0.000 1.032 177 M CB -0.630 31.994 32.600 0.040 0.000 1.513 177 M HN 0.359 nan 8.290 nan 0.000 0.488 178 K N 0.218 120.659 120.400 0.068 0.000 2.755 178 K HA 0.409 4.730 4.320 0.001 0.000 0.309 178 K C 0.203 176.810 176.600 0.012 0.000 0.972 178 K CA -0.590 55.714 56.287 0.028 0.000 1.092 178 K CB 0.220 32.730 32.500 0.018 0.000 3.486 178 K HN -0.016 nan 8.250 nan 0.000 1.168 179 R N 1.214 121.703 120.500 -0.018 0.000 2.490 179 R HA 0.302 4.642 4.340 0.001 0.000 0.280 179 R C -0.152 176.081 176.300 -0.111 0.000 1.077 179 R CA -0.127 55.939 56.100 -0.057 0.000 1.065 179 R CB 0.106 30.366 30.300 -0.067 0.000 1.003 179 R HN 0.297 nan 8.270 nan 0.000 0.470 180 I N 6.396 126.870 120.570 -0.159 0.000 2.472 180 I HA 0.208 4.378 4.170 0.001 0.000 0.290 180 I C -1.887 174.001 176.117 -0.381 0.000 1.016 180 I CA -2.369 58.709 61.300 -0.371 0.000 1.348 180 I CB 1.436 39.278 38.000 -0.263 0.000 1.417 180 I HN 0.456 nan 8.210 nan 0.000 0.521 181 P HA -0.022 nan 4.420 nan 0.000 0.264 181 P C 0.565 177.723 177.300 -0.237 0.000 1.183 181 P CA 0.264 63.161 63.100 -0.340 0.000 0.763 181 P CB 0.406 31.876 31.700 -0.384 0.000 0.807 182 T N 0.713 115.179 114.554 -0.147 0.000 2.778 182 T HA -0.177 4.173 4.350 0.001 0.000 0.269 182 T C 1.696 176.342 174.700 -0.089 0.000 1.050 182 T CA 2.148 64.186 62.100 -0.103 0.000 1.137 182 T CB -0.597 68.228 68.868 -0.072 0.000 0.860 182 T HN 0.576 nan 8.240 nan 0.000 0.468 183 S N 0.904 116.551 115.700 -0.089 0.000 2.453 183 S HA 0.045 4.516 4.470 0.001 0.000 0.231 183 S C 1.751 176.317 174.600 -0.056 0.000 1.005 183 S CA 0.344 58.507 58.200 -0.060 0.000 0.949 183 S CB -0.079 63.095 63.200 -0.044 0.000 0.774 183 S HN 0.294 nan 8.310 nan 0.000 0.510 184 K N 1.197 121.541 120.400 -0.094 0.000 2.379 184 K HA 0.237 4.557 4.320 0.001 0.000 0.194 184 K C 2.025 178.596 176.600 -0.049 0.000 1.031 184 K CA 0.220 56.471 56.287 -0.059 0.000 1.037 184 K CB -0.215 32.204 32.500 -0.134 0.000 0.824 184 K HN 0.541 nan 8.250 nan 0.000 0.516 185 Q N 0.273 120.028 119.800 -0.075 0.000 2.030 185 Q HA -0.120 4.221 4.340 0.001 0.000 0.204 185 Q C 2.151 178.135 176.000 -0.027 0.000 0.986 185 Q CA 1.785 57.556 55.803 -0.055 0.000 0.843 185 Q CB -0.411 28.287 28.738 -0.066 0.000 0.904 185 Q HN 0.399 nan 8.270 nan 0.000 0.420 186 G N 1.249 110.033 108.800 -0.028 0.000 2.491 186 G HA2 -0.307 3.653 3.960 0.001 0.000 0.218 186 G HA3 -0.307 3.653 3.960 0.001 0.000 0.218 186 G C 1.144 176.040 174.900 -0.007 0.000 1.180 186 G CA 1.001 46.090 45.100 -0.020 0.000 0.774 186 G HN 0.337 nan 8.290 nan 0.000 0.562 187 E N -0.261 119.938 120.200 -0.001 0.000 2.150 187 E HA -0.016 4.334 4.350 0.001 0.000 0.193 187 E C 2.483 179.097 176.600 0.023 0.000 0.985 187 E CA 0.388 56.792 56.400 0.007 0.000 0.814 187 E CB -0.114 29.593 29.700 0.011 0.000 0.752 187 E HN 0.411 nan 8.360 nan 0.000 0.466 188 L N 0.662 121.904 121.223 0.030 0.000 2.072 188 L HA -0.153 4.187 4.340 0.001 0.000 0.205 188 L C 2.358 179.251 176.870 0.038 0.000 1.079 188 L CA 0.491 55.360 54.840 0.048 0.000 0.752 188 L CB -0.018 42.082 42.059 0.068 0.000 0.906 188 L HN 0.149 nan 8.230 nan 0.000 0.436 189 L N -0.189 121.046 121.223 0.020 0.000 2.046 189 L HA -0.147 4.194 4.340 0.001 0.000 0.208 189 L C 2.595 179.481 176.870 0.028 0.000 1.077 189 L CA 2.010 56.861 54.840 0.019 0.000 0.747 189 L CB -0.764 41.298 42.059 0.004 0.000 0.896 189 L HN 0.243 nan 8.230 nan 0.000 0.432 190 A N -0.732 122.103 122.820 0.025 0.000 1.908 190 A HA -0.302 4.019 4.320 0.001 0.000 0.218 190 A C 2.465 180.092 177.584 0.071 0.000 1.181 190 A CA 2.162 54.219 52.037 0.033 0.000 0.627 190 A CB -0.655 18.353 19.000 0.014 0.000 0.818 190 A HN 0.484 nan 8.150 nan 0.000 0.445 191 K N -0.553 119.890 120.400 0.072 0.000 2.026 191 K HA -0.115 4.205 4.320 0.001 0.000 0.208 191 K C 2.229 178.909 176.600 0.134 0.000 1.048 191 K CA 1.209 57.568 56.287 0.121 0.000 0.929 191 K CB -0.325 32.227 32.500 0.087 0.000 0.713 191 K HN 0.404 nan 8.250 nan 0.000 0.439 192 A N 1.268 124.133 122.820 0.075 0.000 1.902 192 A HA -0.209 4.111 4.320 0.001 0.000 0.217 192 A C 2.110 179.708 177.584 0.022 0.000 1.181 192 A CA 1.718 53.781 52.037 0.045 0.000 0.623 192 A CB -0.489 18.531 19.000 0.033 0.000 0.818 192 A HN 0.458 nan 8.150 nan 0.000 0.443 193 M N -1.825 117.797 119.600 0.036 0.000 2.132 193 M HA -0.135 4.345 4.480 0.001 0.000 0.263 193 M C 2.161 178.465 176.300 0.006 0.000 1.065 193 M CA 2.131 57.441 55.300 0.016 0.000 1.122 193 M CB -0.299 32.317 32.600 0.027 0.000 1.365 193 M HN 0.606 nan 8.290 nan 0.000 0.411 194 Y N 0.842 121.115 120.300 -0.045 0.000 2.145 194 Y HA -0.160 4.391 4.550 0.000 0.000 0.286 194 Y C 2.163 177.992 175.900 -0.118 0.000 1.145 194 Y CA 1.852 59.919 58.100 -0.055 0.000 1.148 194 Y CB -0.915 37.518 38.460 -0.045 0.000 0.981 194 Y HN 0.262 nan 8.280 nan 0.000 0.507 195 A N 0.697 123.304 122.820 -0.356 0.000 1.940 195 A HA -0.140 4.180 4.320 0.001 0.000 0.219 195 A C 2.239 179.544 177.584 -0.465 0.000 1.176 195 A CA 1.935 53.684 52.037 -0.480 0.000 0.631 195 A CB -1.161 17.755 19.000 -0.141 0.000 0.814 195 A HN 0.574 nan 8.150 nan 0.000 0.446 196 L N -0.843 120.223 121.223 -0.262 0.000 2.478 196 L HA -0.015 4.325 4.340 0.001 0.000 0.223 196 L C 1.713 178.444 176.870 -0.232 0.000 1.140 196 L CA 0.492 55.250 54.840 -0.136 0.000 0.842 196 L CB -0.341 41.697 42.059 -0.035 0.000 0.953 196 L HN 0.317 nan 8.230 nan 0.000 0.452 197 N N -2.221 116.239 118.700 -0.400 0.000 2.454 197 N HA 0.052 4.792 4.740 0.001 0.000 0.177 197 N C 0.282 175.360 175.510 -0.721 0.000 1.049 197 N CA 0.542 53.358 53.050 -0.389 0.000 0.887 197 N CB 0.495 38.849 38.487 -0.221 0.000 1.095 197 N HN 0.158 nan 8.380 nan 0.000 0.446 198 H N -0.262 118.276 119.070 -0.887 0.000 2.589 198 H HA 0.335 4.891 4.556 0.001 0.000 0.335 198 H C -0.767 173.889 175.328 -1.121 0.000 1.019 198 H CA -0.341 55.226 56.048 -0.802 0.000 1.213 198 H CB 0.530 30.084 29.762 -0.347 0.000 1.472 198 H HN -0.097 nan 8.280 nan 0.000 0.508 199 F N 0.000 119.957 119.950 0.012 0.000 2.286 199 F HA 0.000 4.527 4.527 0.000 0.000 0.279 199 F CA 0.000 58.006 58.000 0.009 0.000 1.383 199 F CB 0.000 38.980 39.000 -0.033 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574