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 3hma_1_A DATA FIRST_RESID 5 DATA SEQUENCE VNIIQDFIPV GANNRPGYAM TPLYITVHNT ANTAVGADAA AHARYLKNPD DATA SEQUENCE TTTSWHFTVD DTEIYQHLPL NENGWHAGDG NGSGNRASIG IEICENADGD DATA SEQUENCE FAKATANAQW LIKTLMAEHN ISLANVVPHK YWSGKECPRK XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXLL DTWDSFKAGI 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 175.876 176.094 -0.363 0.000 1.182 5 V CA 0.000 61.898 62.300 -0.670 0.000 1.235 5 V CB 0.000 31.566 31.823 -0.429 0.000 1.184 6 N N 2.308 120.910 118.700 -0.163 0.000 2.497 6 N HA 0.576 5.316 4.740 -0.000 0.000 0.271 6 N C -1.076 174.435 175.510 0.002 0.000 1.142 6 N CA -0.398 52.615 53.050 -0.062 0.000 0.965 6 N CB 0.687 39.139 38.487 -0.059 0.000 1.077 6 N HN 0.635 nan 8.380 nan 0.000 0.462 7 I N 4.709 125.302 120.570 0.039 0.000 2.362 7 I HA 0.305 4.475 4.170 -0.000 0.000 0.289 7 I C -0.334 175.749 176.117 -0.056 0.000 0.994 7 I CA -0.661 60.673 61.300 0.058 0.000 1.158 7 I CB 1.522 39.628 38.000 0.176 0.000 1.315 7 I HN 0.407 nan 8.210 nan 0.000 0.451 8 I N 6.316 126.748 120.570 -0.229 0.000 2.339 8 I HA 0.268 4.438 4.170 -0.000 0.000 0.290 8 I C -0.146 175.763 176.117 -0.347 0.000 0.994 8 I CA -0.551 60.504 61.300 -0.408 0.000 1.191 8 I CB 1.158 38.640 38.000 -0.864 0.000 1.343 8 I HN 0.492 nan 8.210 nan 0.000 0.458 9 Q N 5.039 124.698 119.800 -0.235 0.000 2.274 9 Q HA 0.285 4.625 4.340 -0.000 0.000 0.256 9 Q C -0.919 174.939 176.000 -0.237 0.000 0.927 9 Q CA -0.243 55.409 55.803 -0.251 0.000 0.939 9 Q CB 1.653 30.137 28.738 -0.424 0.000 1.201 9 Q HN 0.435 nan 8.270 nan 0.000 0.426 10 D N 3.082 123.446 120.400 -0.060 0.000 2.978 10 D HA 0.166 4.806 4.640 -0.000 0.000 0.268 10 D C -0.971 175.467 176.300 0.230 0.000 1.252 10 D CA -0.296 53.746 54.000 0.070 0.000 0.771 10 D CB 0.018 40.972 40.800 0.256 0.000 1.361 10 D HN 0.367 nan 8.370 nan 0.000 0.558 11 F N 0.867 120.827 119.950 0.016 0.000 2.589 11 F HA 0.140 4.667 4.527 -0.000 0.000 0.352 11 F C 1.508 177.297 175.800 -0.018 0.000 1.168 11 F CA -0.434 57.559 58.000 -0.011 0.000 1.353 11 F CB 0.683 39.662 39.000 -0.035 0.000 1.116 11 F HN 0.009 nan 8.300 nan 0.000 0.608 12 I N 3.378 124.027 120.570 0.132 0.000 2.634 12 I HA 0.086 4.256 4.170 -0.000 0.000 0.284 12 I C -2.058 174.063 176.117 0.007 0.000 1.124 12 I CA -1.810 59.490 61.300 0.000 0.000 1.417 12 I CB 0.385 38.317 38.000 -0.113 0.000 1.396 12 I HN 0.225 nan 8.210 nan 0.000 0.571 13 P HA -0.006 nan 4.420 nan 0.000 0.264 13 P C -0.454 176.826 177.300 -0.034 0.000 1.193 13 P CA -0.117 62.977 63.100 -0.010 0.000 0.763 13 P CB 0.300 31.986 31.700 -0.023 0.000 0.810 14 V N 3.525 123.425 119.914 -0.024 0.000 2.788 14 V HA 0.187 4.307 4.120 -0.000 0.000 0.307 14 V C 1.728 177.789 176.094 -0.054 0.000 1.069 14 V CA 2.010 64.282 62.300 -0.047 0.000 1.173 14 V CB -0.180 31.625 31.823 -0.030 0.000 0.925 14 V HN 1.041 nan 8.190 nan 0.000 0.492 15 G N 3.175 111.931 108.800 -0.074 0.000 2.199 15 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.254 15 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.254 15 G C 0.471 175.335 174.900 -0.060 0.000 0.982 15 G CA 0.260 45.321 45.100 -0.066 0.000 0.632 15 G HN 1.561 nan 8.290 nan 0.000 0.529 16 A N -0.022 122.757 122.820 -0.068 0.000 2.406 16 A HA 0.595 4.915 4.320 -0.000 0.000 0.243 16 A C 1.219 178.773 177.584 -0.050 0.000 1.082 16 A CA 0.965 52.965 52.037 -0.063 0.000 0.786 16 A CB 0.005 18.957 19.000 -0.081 0.000 1.029 16 A HN 0.489 nan 8.150 nan 0.000 0.495 17 N N 0.319 119.002 118.700 -0.029 0.000 2.149 17 N HA -0.211 4.529 4.740 -0.000 0.000 0.188 17 N C 1.108 176.655 175.510 0.062 0.000 1.019 17 N CA 1.664 54.723 53.050 0.016 0.000 0.857 17 N CB -0.222 38.271 38.487 0.011 0.000 0.997 17 N HN 0.904 nan 8.380 nan 0.000 0.426 18 N N 0.098 118.800 118.700 0.004 0.000 2.313 18 N HA 0.003 4.743 4.740 -0.000 0.000 0.207 18 N C 0.163 175.606 175.510 -0.111 0.000 1.141 18 N CA -0.140 52.921 53.050 0.019 0.000 0.830 18 N CB 0.363 38.822 38.487 -0.047 0.000 1.008 18 N HN 0.020 nan 8.380 nan 0.000 0.481 19 R N 0.924 121.344 120.500 -0.134 0.000 2.564 19 R HA 0.281 4.621 4.340 -0.000 0.000 0.282 19 R C -2.017 174.127 176.300 -0.259 0.000 1.573 19 R CA -1.665 54.299 56.100 -0.227 0.000 1.588 19 R CB 0.737 30.923 30.300 -0.189 0.000 1.154 19 R HN 0.026 nan 8.270 nan 0.000 0.606 20 P HA -0.130 nan 4.420 nan 0.000 0.216 20 P C 0.605 177.587 177.300 -0.530 0.000 1.157 20 P CA 2.291 65.115 63.100 -0.460 0.000 0.880 20 P CB 0.245 31.484 31.700 -0.768 0.000 0.791 21 G N -4.249 104.295 108.800 -0.427 0.000 2.143 21 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.249 21 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.249 21 G C -0.314 174.418 174.900 -0.280 0.000 0.981 21 G CA -0.404 44.506 45.100 -0.317 0.000 0.665 21 G HN 0.205 nan 8.290 nan 0.000 0.528 22 Y N 1.092 121.293 120.300 -0.164 0.000 2.442 22 Y HA 0.508 5.058 4.550 -0.000 0.000 0.330 22 Y C 1.196 177.038 175.900 -0.096 0.000 1.129 22 Y CA -0.222 57.811 58.100 -0.112 0.000 1.365 22 Y CB 0.682 39.070 38.460 -0.120 0.000 1.233 22 Y HN 0.521 nan 8.280 nan 0.000 0.529 23 A N 5.550 128.438 122.820 0.113 0.000 2.531 23 A HA 0.365 4.685 4.320 -0.000 0.000 0.236 23 A C -0.055 177.552 177.584 0.039 0.000 1.062 23 A CA -0.092 51.973 52.037 0.047 0.000 0.760 23 A CB -0.028 18.998 19.000 0.043 0.000 0.995 23 A HN 0.853 nan 8.150 nan 0.000 0.501 24 M N 1.921 121.529 119.600 0.013 0.000 2.378 24 M HA 0.410 4.890 4.480 -0.000 0.000 0.289 24 M C -1.278 175.022 176.300 -0.001 0.000 1.136 24 M CA -0.136 55.167 55.300 0.005 0.000 0.917 24 M CB 2.226 34.824 32.600 -0.004 0.000 1.669 24 M HN 0.534 nan 8.290 nan 0.000 0.461 25 T N 5.864 120.424 114.554 0.010 0.000 3.053 25 T HA 0.414 4.764 4.350 -0.000 0.000 0.363 25 T C -2.604 172.105 174.700 0.015 0.000 1.239 25 T CA -0.955 61.155 62.100 0.017 0.000 1.071 25 T CB 0.509 69.392 68.868 0.026 0.000 1.089 25 T HN 0.459 nan 8.240 nan 0.000 0.527 26 P HA 0.118 nan 4.420 nan 0.000 0.262 26 P C 0.109 177.414 177.300 0.008 0.000 1.199 26 P CA 0.055 63.149 63.100 -0.010 0.000 0.763 26 P CB 0.898 32.523 31.700 -0.125 0.000 0.790 27 L N 2.239 123.477 121.223 0.025 0.000 2.701 27 L HA 0.236 4.576 4.340 -0.000 0.000 0.238 27 L C 0.282 176.937 176.870 -0.357 0.000 1.106 27 L CA 0.202 54.937 54.840 -0.175 0.000 0.898 27 L CB -0.046 41.858 42.059 -0.259 0.000 1.188 27 L HN 0.308 nan 8.230 nan 0.000 0.508 28 Y N -0.790 119.608 120.300 0.164 0.000 2.634 28 Y HA 0.608 5.158 4.550 -0.000 0.000 0.340 28 Y C -0.372 175.660 175.900 0.220 0.000 1.058 28 Y CA -0.931 57.313 58.100 0.241 0.000 1.081 28 Y CB 2.106 40.842 38.460 0.460 0.000 1.295 28 Y HN -0.291 nan 8.280 nan 0.000 0.487 29 I N 1.257 122.091 120.570 0.440 0.000 2.468 29 I HA 0.310 4.480 4.170 -0.000 0.000 0.285 29 I C -1.149 175.220 176.117 0.420 0.000 1.039 29 I CA -0.450 61.060 61.300 0.349 0.000 1.074 29 I CB 2.075 40.218 38.000 0.239 0.000 1.228 29 I HN 0.574 nan 8.210 nan 0.000 0.436 30 T N 5.551 120.368 114.554 0.440 0.000 2.767 30 T HA 0.460 4.810 4.350 -0.000 0.000 0.284 30 T C -0.101 174.741 174.700 0.236 0.000 0.973 30 T CA -0.445 61.891 62.100 0.395 0.000 0.996 30 T CB 1.723 70.928 68.868 0.561 0.000 0.927 30 T HN 0.134 nan 8.240 nan 0.000 0.456 31 V N 5.197 125.202 119.914 0.151 0.000 2.472 31 V HA 0.435 4.555 4.120 -0.000 0.000 0.290 31 V C -0.023 176.008 176.094 -0.104 0.000 1.037 31 V CA -0.731 61.659 62.300 0.149 0.000 0.908 31 V CB 0.986 33.041 31.823 0.386 0.000 0.985 31 V HN 0.854 nan 8.190 nan 0.000 0.454 32 H N 2.705 121.810 119.070 0.059 0.000 2.894 32 H HA 0.534 5.090 4.556 0.000 0.000 0.368 32 H C -1.073 174.240 175.328 -0.026 0.000 1.181 32 H CA -0.913 55.133 56.048 -0.004 0.000 1.146 32 H CB 2.452 32.126 29.762 -0.145 0.000 1.839 32 H HN 0.481 nan 8.280 nan 0.000 0.557 33 N N 0.473 119.244 118.700 0.119 0.000 2.346 33 N HA 0.056 4.796 4.740 -0.000 0.000 0.289 33 N C 0.909 176.423 175.510 0.007 0.000 1.027 33 N CA -0.245 52.852 53.050 0.079 0.000 0.864 33 N CB 1.923 40.463 38.487 0.088 0.000 1.370 33 N HN 0.691 nan 8.380 nan 0.000 0.481 34 T N -0.681 113.850 114.554 -0.037 0.000 2.946 34 T HA -0.101 4.249 4.350 -0.000 0.000 0.271 34 T C 1.073 175.774 174.700 0.002 0.000 1.104 34 T CA 0.898 62.964 62.100 -0.058 0.000 1.114 34 T CB -0.244 68.603 68.868 -0.036 0.000 0.867 34 T HN 0.716 nan 8.240 nan 0.000 0.513 35 A N 0.912 123.732 122.820 -0.000 0.000 2.798 35 A HA -0.200 4.120 4.320 -0.000 0.000 0.282 35 A C 0.445 178.029 177.584 -0.001 0.000 1.464 35 A CA 0.939 52.968 52.037 -0.013 0.000 0.844 35 A CB -2.511 16.482 19.000 -0.011 0.000 1.006 35 A HN 0.672 nan 8.150 nan 0.000 0.577 36 N N 0.122 118.838 118.700 0.026 0.000 2.626 36 N HA 0.361 5.101 4.740 -0.000 0.000 0.242 36 N C 0.980 176.513 175.510 0.039 0.000 1.005 36 N CA 0.413 53.487 53.050 0.041 0.000 0.905 36 N CB 1.017 39.563 38.487 0.099 0.000 1.128 36 N HN 0.548 nan 8.380 nan 0.000 0.512 37 T N -0.428 114.131 114.554 0.009 0.000 3.129 37 T HA 0.263 4.613 4.350 -0.000 0.000 0.251 37 T C 0.874 175.585 174.700 0.019 0.000 1.117 37 T CA -0.248 61.855 62.100 0.006 0.000 1.034 37 T CB -0.011 68.845 68.868 -0.020 0.000 0.968 37 T HN 0.421 nan 8.240 nan 0.000 0.526 38 A N 1.593 124.426 122.820 0.020 0.000 2.540 38 A HA 0.451 4.771 4.320 -0.000 0.000 0.239 38 A C 0.620 178.223 177.584 0.031 0.000 1.061 38 A CA -0.417 51.630 52.037 0.018 0.000 0.758 38 A CB -0.079 18.925 19.000 0.007 0.000 0.991 38 A HN 0.520 nan 8.150 nan 0.000 0.502 39 V N 3.585 123.515 119.914 0.026 0.000 2.599 39 V HA 0.439 4.559 4.120 -0.000 0.000 0.300 39 V C 1.443 177.558 176.094 0.035 0.000 1.034 39 V CA 1.800 64.119 62.300 0.033 0.000 1.115 39 V CB 0.315 32.153 31.823 0.026 0.000 0.934 39 V HN 2.346 nan 8.190 nan 0.000 0.485 40 G N 4.554 113.383 108.800 0.047 0.000 2.217 40 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.246 40 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.246 40 G C 0.672 175.608 174.900 0.060 0.000 0.990 40 G CA 0.094 45.222 45.100 0.047 0.000 0.627 40 G HN 2.082 nan 8.290 nan 0.000 0.522 41 A N 1.398 124.263 122.820 0.075 0.000 3.051 41 A HA 0.522 4.842 4.320 -0.000 0.000 0.257 41 A C 0.847 178.573 177.584 0.236 0.000 1.785 41 A CA 0.935 53.044 52.037 0.119 0.000 1.420 41 A CB -0.609 18.461 19.000 0.116 0.000 1.063 41 A HN 0.728 nan 8.150 nan 0.000 0.630 42 D N -0.317 120.204 120.400 0.200 0.000 2.539 42 D HA 0.539 5.179 4.640 -0.000 0.000 0.276 42 D C 1.268 177.730 176.300 0.271 0.000 1.206 42 D CA -0.054 54.070 54.000 0.208 0.000 1.081 42 D CB 0.373 41.256 40.800 0.138 0.000 1.142 42 D HN 0.053 nan 8.370 nan 0.000 0.595 43 A N -0.037 122.901 122.820 0.197 0.000 1.865 43 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 43 A C 2.208 179.720 177.584 -0.120 0.000 1.191 43 A CA 3.075 55.226 52.037 0.189 0.000 0.623 43 A CB -1.500 17.691 19.000 0.318 0.000 0.826 43 A HN 0.714 nan 8.150 nan 0.000 0.444 44 A N -0.442 122.176 122.820 -0.337 0.000 1.972 44 A HA 0.166 4.486 4.320 -0.000 0.000 0.219 44 A C 2.464 179.892 177.584 -0.260 0.000 1.169 44 A CA 2.098 53.724 52.037 -0.685 0.000 0.635 44 A CB -0.899 17.947 19.000 -0.258 0.000 0.810 44 A HN 1.072 nan 8.150 nan 0.000 0.446 45 A N -0.932 121.856 122.820 -0.053 0.000 1.898 45 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 45 A C 1.942 179.528 177.584 0.003 0.000 1.181 45 A CA 1.780 53.809 52.037 -0.014 0.000 0.620 45 A CB -0.822 18.178 19.000 0.001 0.000 0.819 45 A HN 0.626 nan 8.150 nan 0.000 0.442 46 H N -0.197 118.906 119.070 0.055 0.000 2.353 46 H HA 0.047 4.603 4.556 0.000 0.000 0.300 46 H C 2.414 177.771 175.328 0.047 0.000 1.090 46 H CA 1.567 57.697 56.048 0.136 0.000 1.327 46 H CB -0.199 29.723 29.762 0.267 0.000 1.383 46 H HN 0.505 nan 8.280 nan 0.000 0.508 47 A N 0.713 123.617 122.820 0.141 0.000 1.940 47 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 47 A C 2.296 179.904 177.584 0.039 0.000 1.176 47 A CA 1.882 54.007 52.037 0.146 0.000 0.631 47 A CB -0.505 18.510 19.000 0.025 0.000 0.814 47 A HN 0.409 nan 8.150 nan 0.000 0.446 48 R N -2.106 118.395 120.500 0.002 0.000 2.073 48 R HA -0.139 4.201 4.340 -0.000 0.000 0.229 48 R C 2.114 178.402 176.300 -0.020 0.000 1.120 48 R CA 1.602 57.700 56.100 -0.002 0.000 0.967 48 R CB -0.523 29.777 30.300 0.000 0.000 0.862 48 R HN 0.582 nan 8.270 nan 0.000 0.436 49 Y N 1.357 121.597 120.300 -0.101 0.000 2.128 49 Y HA -0.198 4.352 4.550 -0.000 0.000 0.284 49 Y C 1.782 177.604 175.900 -0.130 0.000 1.154 49 Y CA 1.750 59.782 58.100 -0.113 0.000 1.149 49 Y CB -0.347 38.025 38.460 -0.146 0.000 0.976 49 Y HN 0.054 nan 8.280 nan 0.000 0.505 50 L N 0.414 121.434 121.223 -0.338 0.000 2.191 50 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 50 L C 2.095 178.738 176.870 -0.378 0.000 1.103 50 L CA 1.486 56.036 54.840 -0.484 0.000 0.769 50 L CB -0.448 41.279 42.059 -0.552 0.000 0.908 50 L HN 0.212 nan 8.230 nan 0.000 0.438 51 K N -0.053 120.197 120.400 -0.250 0.000 2.525 51 K HA 0.016 4.336 4.320 -0.000 0.000 0.192 51 K C 0.125 176.618 176.600 -0.179 0.000 1.029 51 K CA 0.002 56.190 56.287 -0.165 0.000 1.029 51 K CB -0.309 32.145 32.500 -0.077 0.000 0.814 51 K HN 0.466 nan 8.250 nan 0.000 0.503 52 N N 2.217 120.755 118.700 -0.269 0.000 2.475 52 N HA 0.000 4.740 4.740 -0.000 0.000 0.267 52 N C -2.135 173.259 175.510 -0.194 0.000 1.169 52 N CA -1.381 51.534 53.050 -0.225 0.000 0.947 52 N CB 0.986 39.300 38.487 -0.288 0.000 1.061 52 N HN -0.161 nan 8.380 nan 0.000 0.466 53 P HA -0.167 nan 4.420 nan 0.000 0.222 53 P C -0.287 176.963 177.300 -0.083 0.000 1.142 53 P CA 1.212 64.258 63.100 -0.090 0.000 0.788 53 P CB 0.214 31.877 31.700 -0.061 0.000 0.767 54 D N -2.518 117.825 120.400 -0.096 0.000 2.327 54 D HA -0.047 4.593 4.640 -0.000 0.000 0.205 54 D C 0.718 176.976 176.300 -0.069 0.000 0.989 54 D CA 0.450 54.411 54.000 -0.065 0.000 0.873 54 D CB -1.173 39.601 40.800 -0.044 0.000 0.955 54 D HN 0.174 nan 8.370 nan 0.000 0.515 55 T N -1.010 113.455 114.554 -0.150 0.000 2.932 55 T HA 0.199 4.549 4.350 -0.000 0.000 0.312 55 T C 1.232 175.907 174.700 -0.041 0.000 1.071 55 T CA 0.278 62.298 62.100 -0.134 0.000 1.128 55 T CB 1.324 69.960 68.868 -0.387 0.000 0.984 55 T HN 0.207 nan 8.240 nan 0.000 0.549 56 T N -1.483 113.095 114.554 0.041 0.000 2.959 56 T HA 0.233 4.583 4.350 -0.000 0.000 0.254 56 T C 0.925 175.724 174.700 0.165 0.000 1.003 56 T CA 0.200 62.349 62.100 0.083 0.000 0.950 56 T CB -0.227 68.675 68.868 0.057 0.000 1.090 56 T HN 0.941 nan 8.240 nan 0.000 0.503 57 T N 1.636 116.300 114.554 0.182 0.000 2.907 57 T HA 0.698 5.048 4.350 -0.000 0.000 0.284 57 T C -0.309 174.483 174.700 0.153 0.000 1.004 57 T CA -0.495 61.771 62.100 0.276 0.000 1.063 57 T CB 1.642 70.736 68.868 0.377 0.000 0.992 57 T HN 0.523 nan 8.240 nan 0.000 0.483 58 S N 0.833 116.646 115.700 0.188 0.000 2.537 58 S HA 0.771 5.241 4.470 -0.000 0.000 0.271 58 S C -1.504 173.127 174.600 0.052 0.000 1.148 58 S CA -1.285 56.818 58.200 -0.162 0.000 0.868 58 S CB 0.793 63.835 63.200 -0.264 0.000 1.115 58 S HN 1.185 nan 8.310 nan 0.000 0.461 59 W N 0.127 121.309 121.300 -0.197 0.000 3.047 59 W HA 0.674 5.334 4.660 0.000 0.000 0.341 59 W C 0.512 176.847 176.519 -0.306 0.000 1.225 59 W CA -1.050 56.094 57.345 -0.335 0.000 1.150 59 W CB 0.194 29.471 29.460 -0.304 0.000 1.470 59 W HN 0.653 nan 8.180 nan 0.000 0.578 60 H N -0.104 119.038 119.070 0.119 0.000 2.372 60 H HA 0.165 4.721 4.556 -0.000 0.000 0.301 60 H C -0.434 174.762 175.328 -0.220 0.000 1.065 60 H CA 1.089 57.048 56.048 -0.148 0.000 1.364 60 H CB 0.156 29.770 29.762 -0.246 0.000 1.406 60 H HN 0.146 nan 8.280 nan 0.000 0.521 61 F N 0.375 120.606 119.950 0.469 0.000 2.565 61 F HA 0.335 4.862 4.527 0.000 0.000 0.313 61 F C -0.015 176.108 175.800 0.538 0.000 1.091 61 F CA -0.668 57.548 58.000 0.360 0.000 0.915 61 F CB 2.234 41.386 39.000 0.254 0.000 1.208 61 F HN -0.322 nan 8.300 nan 0.000 0.453 62 T N 2.846 117.820 114.554 0.699 0.000 2.812 62 T HA 0.639 4.989 4.350 -0.000 0.000 0.282 62 T C -1.009 173.931 174.700 0.399 0.000 0.990 62 T CA -0.597 61.861 62.100 0.596 0.000 0.960 62 T CB 1.511 70.818 68.868 0.731 0.000 0.948 62 T HN 0.262 nan 8.240 nan 0.000 0.438 63 V N 4.318 124.392 119.914 0.267 0.000 2.448 63 V HA 0.547 4.667 4.120 -0.000 0.000 0.295 63 V C -0.385 175.799 176.094 0.150 0.000 1.025 63 V CA -0.963 61.461 62.300 0.206 0.000 0.859 63 V CB 1.696 33.616 31.823 0.162 0.000 0.988 63 V HN 1.023 nan 8.190 nan 0.000 0.431 64 D N 2.089 122.582 120.400 0.154 0.000 2.650 64 D HA 0.308 4.948 4.640 -0.000 0.000 0.255 64 D C 0.671 177.026 176.300 0.092 0.000 1.135 64 D CA -0.477 53.598 54.000 0.124 0.000 1.099 64 D CB 0.628 41.513 40.800 0.143 0.000 1.273 64 D HN 0.440 nan 8.370 nan 0.000 0.628 65 D N -1.670 118.778 120.400 0.080 0.000 2.348 65 D HA -0.075 4.565 4.640 -0.000 0.000 0.216 65 D C 0.893 177.219 176.300 0.043 0.000 0.970 65 D CA 0.885 54.916 54.000 0.051 0.000 0.889 65 D CB -0.339 40.494 40.800 0.055 0.000 0.912 65 D HN 0.361 nan 8.370 nan 0.000 0.524 66 T N -0.768 113.825 114.554 0.065 0.000 3.056 66 T HA 0.106 4.456 4.350 -0.000 0.000 0.241 66 T C 0.742 175.476 174.700 0.057 0.000 1.006 66 T CA 0.324 62.457 62.100 0.055 0.000 1.115 66 T CB 0.836 69.747 68.868 0.072 0.000 0.939 66 T HN 0.497 nan 8.240 nan 0.000 0.462 67 E N 0.007 120.270 120.200 0.106 0.000 2.408 67 E HA 0.637 4.987 4.350 -0.000 0.000 0.266 67 E C -1.714 174.998 176.600 0.187 0.000 1.025 67 E CA -1.016 55.454 56.400 0.117 0.000 0.881 67 E CB 1.187 30.965 29.700 0.131 0.000 1.660 67 E HN 0.081 nan 8.360 nan 0.000 0.458 68 I N 0.419 121.101 120.570 0.186 0.000 2.582 68 I HA 0.408 4.578 4.170 -0.000 0.000 0.292 68 I C -1.554 174.708 176.117 0.241 0.000 1.066 68 I CA -0.924 60.531 61.300 0.258 0.000 1.053 68 I CB 1.743 39.873 38.000 0.216 0.000 1.241 68 I HN 0.456 nan 8.210 nan 0.000 0.421 69 Y N 3.553 123.968 120.300 0.191 0.000 2.429 69 Y HA 0.426 4.976 4.550 -0.000 0.000 0.342 69 Y C -0.130 175.717 175.900 -0.088 0.000 1.004 69 Y CA -0.471 57.668 58.100 0.065 0.000 1.075 69 Y CB 2.042 40.535 38.460 0.056 0.000 1.214 69 Y HN 0.433 nan 8.280 nan 0.000 0.455 70 Q N 2.981 122.760 119.800 -0.036 0.000 2.333 70 Q HA 0.275 4.615 4.340 -0.000 0.000 0.268 70 Q C -0.437 175.485 176.000 -0.129 0.000 1.007 70 Q CA -0.521 55.154 55.803 -0.213 0.000 0.810 70 Q CB 0.687 29.418 28.738 -0.012 0.000 1.264 70 Q HN 0.875 nan 8.270 nan 0.000 0.452 71 H N 3.052 122.144 119.070 0.036 0.000 2.648 71 H HA 0.212 4.768 4.556 -0.000 0.000 0.265 71 H C -0.295 174.894 175.328 -0.231 0.000 0.961 71 H CA 0.101 56.150 56.048 0.001 0.000 1.185 71 H CB 1.033 30.663 29.762 -0.219 0.000 1.449 71 H HN 0.288 nan 8.280 nan 0.000 0.523 72 L N 1.708 122.682 121.223 -0.416 0.000 2.424 72 L HA 0.405 4.745 4.340 -0.000 0.000 0.258 72 L C -2.458 173.853 176.870 -0.932 0.000 0.995 72 L CA -2.394 51.992 54.840 -0.757 0.000 0.821 72 L CB 2.900 44.666 42.059 -0.488 0.000 1.383 72 L HN -0.161 nan 8.230 nan 0.000 0.410 73 P HA 0.240 nan 4.420 nan 0.000 0.278 73 P C 0.620 177.798 177.300 -0.204 0.000 1.238 73 P CA -0.347 62.447 63.100 -0.510 0.000 0.794 73 P CB 0.942 32.429 31.700 -0.355 0.000 0.955 74 L N 1.594 122.748 121.223 -0.115 0.000 2.633 74 L HA -0.094 4.246 4.340 -0.000 0.000 0.235 74 L C 1.760 178.547 176.870 -0.139 0.000 1.163 74 L CA 0.788 55.522 54.840 -0.177 0.000 0.859 74 L CB -0.983 41.003 42.059 -0.123 0.000 0.973 74 L HN 0.512 nan 8.230 nan 0.000 0.451 75 N N -0.721 117.937 118.700 -0.070 0.000 2.280 75 N HA 0.016 4.756 4.740 -0.000 0.000 0.192 75 N C 0.166 175.650 175.510 -0.043 0.000 1.109 75 N CA 0.015 53.042 53.050 -0.038 0.000 0.855 75 N CB 0.514 38.998 38.487 -0.006 0.000 0.974 75 N HN 0.375 nan 8.380 nan 0.000 0.482 76 E N 0.548 120.715 120.200 -0.054 0.000 2.299 76 E HA 0.220 4.570 4.350 -0.000 0.000 0.265 76 E C -0.572 176.057 176.600 0.048 0.000 0.911 76 E CA -0.952 55.419 56.400 -0.048 0.000 0.789 76 E CB 1.547 31.168 29.700 -0.132 0.000 1.246 76 E HN 0.285 nan 8.360 nan 0.000 0.427 77 N N 0.222 118.905 118.700 -0.029 0.000 2.458 77 N HA 0.426 5.166 4.740 -0.000 0.000 0.271 77 N C -0.365 175.012 175.510 -0.222 0.000 1.210 77 N CA -0.448 52.589 53.050 -0.022 0.000 0.978 77 N CB 1.508 39.919 38.487 -0.127 0.000 1.206 77 N HN 0.457 nan 8.380 nan 0.000 0.536 78 G N -1.485 107.209 108.800 -0.176 0.000 2.730 78 G HA2 0.545 4.505 3.960 -0.000 0.000 0.289 78 G HA3 0.545 4.505 3.960 -0.000 0.000 0.289 78 G C -1.804 173.022 174.900 -0.124 0.000 1.341 78 G CA -1.043 43.903 45.100 -0.257 0.000 0.932 78 G HN 0.598 nan 8.290 nan 0.000 0.481 79 W N 0.951 122.313 121.300 0.104 0.000 2.322 79 W HA 0.478 5.138 4.660 -0.000 0.000 0.321 79 W C 0.580 177.177 176.519 0.131 0.000 0.991 79 W CA -0.523 56.849 57.345 0.045 0.000 1.448 79 W CB 0.892 30.374 29.460 0.037 0.000 1.239 79 W HN 0.988 nan 8.180 nan 0.000 0.399 80 H N -0.691 118.556 119.070 0.295 0.000 3.337 80 H HA 0.271 4.827 4.556 -0.000 0.000 0.222 80 H C 1.679 177.014 175.328 0.012 0.000 0.942 80 H CA 0.373 56.508 56.048 0.146 0.000 1.006 80 H CB -0.356 29.467 29.762 0.101 0.000 1.252 80 H HN 0.211 nan 8.280 nan 0.000 0.624 81 A N 1.508 124.035 122.820 -0.489 0.000 2.015 81 A HA 0.320 4.640 4.320 -0.000 0.000 0.219 81 A C 2.275 179.920 177.584 0.101 0.000 1.163 81 A CA 1.322 53.216 52.037 -0.237 0.000 0.646 81 A CB -1.235 17.490 19.000 -0.458 0.000 0.806 81 A HN 1.274 nan 8.150 nan 0.000 0.448 82 G N 0.163 109.003 108.800 0.068 0.000 2.176 82 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.252 82 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.252 82 G C -0.068 174.870 174.900 0.063 0.000 1.024 82 G CA 0.686 45.861 45.100 0.124 0.000 0.755 82 G HN 0.962 nan 8.290 nan 0.000 0.507 83 D N -0.721 119.678 120.400 -0.002 0.000 2.788 83 D HA 0.454 5.094 4.640 -0.000 0.000 0.289 83 D C 1.498 177.761 176.300 -0.062 0.000 1.340 83 D CA 0.363 54.350 54.000 -0.022 0.000 0.831 83 D CB -0.246 40.548 40.800 -0.011 0.000 1.103 83 D HN 1.403 nan 8.370 nan 0.000 0.476 84 G N 2.449 111.200 108.800 -0.082 0.000 2.634 84 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.318 84 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.318 84 G C 0.601 175.481 174.900 -0.033 0.000 1.207 84 G CA 0.469 45.503 45.100 -0.110 0.000 0.987 84 G HN 0.475 nan 8.290 nan 0.000 0.547 85 N N 1.827 120.508 118.700 -0.032 0.000 2.251 85 N HA 0.425 5.165 4.740 -0.000 0.000 0.217 85 N C 1.120 176.593 175.510 -0.061 0.000 1.124 85 N CA 0.113 53.158 53.050 -0.010 0.000 0.843 85 N CB 0.415 38.874 38.487 -0.046 0.000 1.024 85 N HN 0.744 nan 8.380 nan 0.000 0.501 86 G N -0.411 108.330 108.800 -0.097 0.000 2.631 86 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.271 86 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.271 86 G C 0.792 175.532 174.900 -0.267 0.000 1.302 86 G CA -0.396 44.616 45.100 -0.147 0.000 1.002 86 G HN 0.089 nan 8.290 nan 0.000 0.519 87 S N -0.308 115.181 115.700 -0.352 0.000 2.442 87 S HA -0.095 4.375 4.470 -0.000 0.000 0.236 87 S C 2.451 176.491 174.600 -0.933 0.000 1.007 87 S CA 1.196 59.129 58.200 -0.445 0.000 0.965 87 S CB -0.312 62.744 63.200 -0.240 0.000 0.773 87 S HN 0.811 nan 8.310 nan 0.000 0.504 88 G N 2.480 110.302 108.800 -1.630 0.000 2.453 88 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.215 88 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.215 88 G C 1.413 175.850 174.900 -0.772 0.000 1.201 88 G CA 0.644 44.595 45.100 -1.915 0.000 0.784 88 G HN 0.432 nan 8.290 nan 0.000 0.545 89 N N 0.024 118.426 118.700 -0.497 0.000 2.250 89 N HA 0.002 4.742 4.740 -0.000 0.000 0.181 89 N C 2.054 177.499 175.510 -0.108 0.000 1.017 89 N CA 0.435 53.348 53.050 -0.229 0.000 0.866 89 N CB -0.043 38.512 38.487 0.113 0.000 0.985 89 N HN 0.089 nan 8.380 nan 0.000 0.429 90 R N 0.153 120.583 120.500 -0.117 0.000 2.334 90 R HA 0.298 4.638 4.340 -0.000 0.000 0.216 90 R C 0.218 176.498 176.300 -0.033 0.000 0.905 90 R CA 0.018 56.078 56.100 -0.067 0.000 1.064 90 R CB 0.466 30.723 30.300 -0.072 0.000 1.046 90 R HN 0.054 nan 8.270 nan 0.000 0.508 91 A N 0.483 123.286 122.820 -0.029 0.000 2.579 91 A HA 0.234 4.554 4.320 -0.000 0.000 0.254 91 A C -0.147 177.545 177.584 0.179 0.000 0.873 91 A CA -0.239 51.844 52.037 0.078 0.000 1.106 91 A CB 0.189 19.276 19.000 0.145 0.000 1.222 91 A HN 0.108 nan 8.150 nan 0.000 0.470 92 S N -0.437 115.350 115.700 0.146 0.000 2.579 92 S HA 0.785 5.255 4.470 -0.000 0.000 0.272 92 S C -0.884 173.853 174.600 0.228 0.000 1.141 92 S CA -0.639 57.715 58.200 0.256 0.000 0.843 92 S CB 1.160 64.583 63.200 0.372 0.000 1.122 92 S HN 0.298 nan 8.310 nan 0.000 0.468 93 I N 2.219 122.885 120.570 0.161 0.000 2.315 93 I HA 0.442 4.612 4.170 -0.000 0.000 0.291 93 I C 0.966 177.278 176.117 0.326 0.000 1.006 93 I CA -0.515 60.814 61.300 0.048 0.000 1.265 93 I CB 1.104 39.076 38.000 -0.047 0.000 1.387 93 I HN 0.905 nan 8.210 nan 0.000 0.475 94 G N 7.513 116.576 108.800 0.437 0.000 2.339 94 G HA2 0.647 4.607 3.960 -0.000 0.000 0.287 94 G HA3 0.647 4.607 3.960 -0.000 0.000 0.287 94 G C -0.583 174.510 174.900 0.320 0.000 1.163 94 G CA -0.337 44.796 45.100 0.054 0.000 0.872 94 G HN 0.521 nan 8.290 nan 0.000 0.464 95 I N 1.574 122.353 120.570 0.349 0.000 2.465 95 I HA 0.324 4.494 4.170 -0.000 0.000 0.291 95 I C -0.555 175.684 176.117 0.204 0.000 1.014 95 I CA -0.756 60.754 61.300 0.350 0.000 1.093 95 I CB 2.401 40.594 38.000 0.321 0.000 1.267 95 I HN 0.257 nan 8.210 nan 0.000 0.431 96 E N 6.516 126.757 120.200 0.068 0.000 2.171 96 E HA 0.567 4.917 4.350 -0.000 0.000 0.271 96 E C -0.950 175.665 176.600 0.024 0.000 0.916 96 E CA -0.616 55.702 56.400 -0.138 0.000 0.774 96 E CB 2.868 32.212 29.700 -0.593 0.000 1.128 96 E HN 0.444 nan 8.360 nan 0.000 0.403 97 I N 2.590 123.178 120.570 0.031 0.000 2.362 97 I HA 0.258 4.428 4.170 -0.000 0.000 0.289 97 I C 0.167 176.346 176.117 0.103 0.000 0.994 97 I CA -0.757 60.587 61.300 0.073 0.000 1.158 97 I CB 1.304 39.338 38.000 0.056 0.000 1.315 97 I HN 0.323 nan 8.210 nan 0.000 0.451 98 C N 4.432 123.789 119.300 0.095 0.000 2.656 98 C HA 0.115 4.575 4.460 -0.000 0.000 0.391 98 C C 1.330 176.471 174.990 0.251 0.000 1.300 98 C CA -0.236 58.849 59.018 0.112 0.000 2.302 98 C CB -0.065 27.736 27.740 0.101 0.000 2.655 98 C HN 0.775 nan 8.230 nan 0.000 0.656 99 E N 0.524 120.829 120.200 0.174 0.000 2.812 99 E HA 0.037 4.387 4.350 -0.000 0.000 0.211 99 E C -0.319 176.337 176.600 0.093 0.000 0.986 99 E CA -0.221 56.257 56.400 0.130 0.000 1.119 99 E CB 0.052 29.741 29.700 -0.018 0.000 1.046 99 E HN 0.740 nan 8.360 nan 0.000 0.474 100 N N 0.917 119.688 118.700 0.119 0.000 2.356 100 N HA -0.079 4.661 4.740 -0.000 0.000 0.252 100 N C 0.924 176.480 175.510 0.077 0.000 1.241 100 N CA 0.578 53.685 53.050 0.094 0.000 0.861 100 N CB 1.243 39.795 38.487 0.108 0.000 1.075 100 N HN 0.004 nan 8.380 nan 0.000 0.461 101 A N 2.171 125.023 122.820 0.052 0.000 1.940 101 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 101 A C 1.405 179.018 177.584 0.049 0.000 1.176 101 A CA 1.721 53.783 52.037 0.042 0.000 0.631 101 A CB -0.499 18.517 19.000 0.027 0.000 0.814 101 A HN 0.862 nan 8.150 nan 0.000 0.446 102 D N -0.748 119.684 120.400 0.053 0.000 2.352 102 D HA 0.202 4.842 4.640 -0.000 0.000 0.232 102 D C 0.771 177.109 176.300 0.063 0.000 1.055 102 D CA 0.786 54.818 54.000 0.053 0.000 0.891 102 D CB -0.461 40.368 40.800 0.049 0.000 0.897 102 D HN 0.328 nan 8.370 nan 0.000 0.529 103 G N -0.420 108.428 108.800 0.079 0.000 2.568 103 G HA2 0.402 4.362 3.960 -0.000 0.000 0.313 103 G HA3 0.402 4.362 3.960 -0.000 0.000 0.313 103 G C -1.601 173.362 174.900 0.105 0.000 1.227 103 G CA -0.799 44.356 45.100 0.091 0.000 0.979 103 G HN 0.039 nan 8.290 nan 0.000 0.486 104 D N -0.488 119.974 120.400 0.104 0.000 2.349 104 D HA 0.322 4.962 4.640 -0.000 0.000 0.232 104 D C 0.656 177.051 176.300 0.158 0.000 1.071 104 D CA -0.742 53.329 54.000 0.118 0.000 0.832 104 D CB 0.947 41.793 40.800 0.077 0.000 1.086 104 D HN 0.061 nan 8.370 nan 0.000 0.504 105 F N 4.173 124.145 119.950 0.037 0.000 2.134 105 F HA -0.081 4.446 4.527 -0.000 0.000 0.299 105 F C 2.084 177.914 175.800 0.050 0.000 1.097 105 F CA 1.692 59.716 58.000 0.041 0.000 1.264 105 F CB -0.227 38.791 39.000 0.031 0.000 1.001 105 F HN 0.530 nan 8.300 nan 0.000 0.479 106 A N -0.312 122.564 122.820 0.093 0.000 1.940 106 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 106 A C 2.177 179.734 177.584 -0.045 0.000 1.176 106 A CA 2.034 54.075 52.037 0.006 0.000 0.631 106 A CB -0.741 18.297 19.000 0.063 0.000 0.814 106 A HN 0.379 nan 8.150 nan 0.000 0.446 107 K N -0.200 120.191 120.400 -0.014 0.000 2.103 107 K HA 0.110 4.430 4.320 -0.000 0.000 0.204 107 K C 1.982 178.560 176.600 -0.037 0.000 1.052 107 K CA 1.332 57.610 56.287 -0.015 0.000 0.945 107 K CB -0.394 32.111 32.500 0.009 0.000 0.722 107 K HN 0.323 nan 8.250 nan 0.000 0.443 108 A N -0.311 122.468 122.820 -0.069 0.000 1.930 108 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 108 A C 2.184 179.690 177.584 -0.129 0.000 1.175 108 A CA 2.037 54.028 52.037 -0.076 0.000 0.627 108 A CB -0.997 17.959 19.000 -0.072 0.000 0.815 108 A HN 0.391 nan 8.150 nan 0.000 0.443 109 T N 0.264 114.653 114.554 -0.276 0.000 2.746 109 T HA -0.015 4.335 4.350 -0.000 0.000 0.267 109 T C 2.198 176.908 174.700 0.018 0.000 1.039 109 T CA 1.495 63.488 62.100 -0.178 0.000 1.142 109 T CB -0.375 68.328 68.868 -0.275 0.000 0.866 109 T HN 0.580 nan 8.240 nan 0.000 0.444 110 A N 2.343 125.156 122.820 -0.011 0.000 1.930 110 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 110 A C 2.234 179.856 177.584 0.063 0.000 1.175 110 A CA 1.349 53.397 52.037 0.017 0.000 0.627 110 A CB -0.504 18.494 19.000 -0.003 0.000 0.815 110 A HN 0.398 nan 8.150 nan 0.000 0.443 111 N N 0.556 119.291 118.700 0.059 0.000 2.188 111 N HA -0.077 4.663 4.740 -0.000 0.000 0.184 111 N C 1.855 177.484 175.510 0.198 0.000 1.018 111 N CA 1.456 54.577 53.050 0.119 0.000 0.858 111 N CB -0.533 37.996 38.487 0.070 0.000 0.989 111 N HN 0.474 nan 8.380 nan 0.000 0.426 112 A N 1.327 124.229 122.820 0.136 0.000 1.930 112 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 112 A C 2.161 179.813 177.584 0.112 0.000 1.175 112 A CA 1.112 53.237 52.037 0.147 0.000 0.627 112 A CB -0.502 18.607 19.000 0.182 0.000 0.815 112 A HN 0.307 nan 8.150 nan 0.000 0.443 113 Q N -1.980 117.863 119.800 0.071 0.000 2.124 113 Q HA -0.222 4.118 4.340 -0.000 0.000 0.202 113 Q C 1.879 177.857 176.000 -0.038 0.000 0.977 113 Q CA 1.609 57.358 55.803 -0.091 0.000 0.850 113 Q CB -0.275 28.354 28.738 -0.182 0.000 0.901 113 Q HN 0.904 nan 8.270 nan 0.000 0.429 114 W N 1.330 122.573 121.300 -0.096 0.000 2.354 114 W HA -0.225 4.435 4.660 -0.000 0.000 0.315 114 W C 1.804 178.268 176.519 -0.093 0.000 1.206 114 W CA 1.208 58.500 57.345 -0.088 0.000 1.290 114 W CB -0.517 28.900 29.460 -0.071 0.000 1.152 114 W HN 0.154 nan 8.180 nan 0.000 0.489 115 L N 1.201 122.292 121.223 -0.220 0.000 2.012 115 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 115 L C 2.327 178.934 176.870 -0.440 0.000 1.073 115 L CA 2.217 56.736 54.840 -0.535 0.000 0.748 115 L CB -1.046 40.859 42.059 -0.257 0.000 0.891 115 L HN 0.180 nan 8.230 nan 0.000 0.431 116 I N -0.630 119.799 120.570 -0.235 0.000 2.286 116 I HA -0.298 3.872 4.170 -0.000 0.000 0.248 116 I C 2.595 178.589 176.117 -0.205 0.000 1.115 116 I CA 1.435 62.639 61.300 -0.159 0.000 1.392 116 I CB -0.482 37.465 38.000 -0.088 0.000 1.065 116 I HN 0.349 nan 8.210 nan 0.000 0.418 117 K N 0.727 120.966 120.400 -0.268 0.000 2.026 117 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 117 K C 2.063 178.493 176.600 -0.283 0.000 1.048 117 K CA 2.025 58.163 56.287 -0.247 0.000 0.929 117 K CB -0.094 32.267 32.500 -0.232 0.000 0.713 117 K HN 0.259 nan 8.250 nan 0.000 0.439 118 T N 2.076 116.348 114.554 -0.469 0.000 2.708 118 T HA -0.140 4.210 4.350 -0.000 0.000 0.266 118 T C 1.790 176.343 174.700 -0.244 0.000 1.037 118 T CA 1.012 62.847 62.100 -0.441 0.000 1.146 118 T CB -0.156 68.251 68.868 -0.769 0.000 0.865 118 T HN 0.052 nan 8.240 nan 0.000 0.435 119 L N 0.643 121.746 121.223 -0.200 0.000 2.042 119 L HA 0.025 4.365 4.340 -0.000 0.000 0.210 119 L C 2.505 179.414 176.870 0.064 0.000 1.076 119 L CA 1.583 56.437 54.840 0.023 0.000 0.749 119 L CB -0.933 41.124 42.059 -0.003 0.000 0.893 119 L HN 0.299 nan 8.230 nan 0.000 0.432 120 M N -1.576 118.004 119.600 -0.032 0.000 2.080 120 M HA -0.252 4.228 4.480 -0.000 0.000 0.260 120 M C 2.253 178.531 176.300 -0.037 0.000 1.068 120 M CA 2.156 57.441 55.300 -0.026 0.000 1.109 120 M CB -0.477 32.086 32.600 -0.063 0.000 1.342 120 M HN 0.309 nan 8.290 nan 0.000 0.405 121 A N -0.637 122.138 122.820 -0.076 0.000 1.968 121 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 121 A C 1.906 179.423 177.584 -0.111 0.000 1.169 121 A CA 1.394 53.380 52.037 -0.085 0.000 0.638 121 A CB -0.539 18.405 19.000 -0.095 0.000 0.812 121 A HN 0.501 nan 8.150 nan 0.000 0.446 122 E N -1.087 119.024 120.200 -0.148 0.000 2.152 122 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 122 E C 0.674 176.966 176.600 -0.513 0.000 0.983 122 E CA 0.836 57.052 56.400 -0.307 0.000 0.818 122 E CB -0.024 29.468 29.700 -0.345 0.000 0.758 122 E HN 0.731 nan 8.360 nan 0.000 0.467 123 H N -0.718 118.328 119.070 -0.039 0.000 2.581 123 H HA 0.121 4.677 4.556 -0.000 0.000 0.275 123 H C -0.158 175.149 175.328 -0.036 0.000 1.126 123 H CA -0.230 55.800 56.048 -0.029 0.000 1.097 123 H CB 0.247 29.997 29.762 -0.020 0.000 1.626 123 H HN 0.060 nan 8.280 nan 0.000 0.565 124 N N 1.580 120.283 118.700 0.004 0.000 2.669 124 N HA -0.189 4.551 4.740 -0.000 0.000 0.266 124 N C -1.104 174.404 175.510 -0.004 0.000 1.024 124 N CA 0.252 53.296 53.050 -0.011 0.000 0.766 124 N CB -1.435 37.041 38.487 -0.019 0.000 0.898 124 N HN 0.434 nan 8.380 nan 0.000 0.548 125 I N 0.696 121.267 120.570 0.002 0.000 2.378 125 I HA 0.235 4.405 4.170 -0.000 0.000 0.291 125 I C 0.709 176.810 176.117 -0.027 0.000 0.992 125 I CA -0.921 60.370 61.300 -0.016 0.000 1.154 125 I CB 1.663 39.672 38.000 0.014 0.000 1.315 125 I HN 0.398 nan 8.210 nan 0.000 0.448 126 S N 5.458 121.134 115.700 -0.041 0.000 2.592 126 S HA 0.152 4.622 4.470 -0.000 0.000 0.271 126 S C 0.890 175.476 174.600 -0.023 0.000 1.326 126 S CA -0.632 57.547 58.200 -0.035 0.000 1.024 126 S CB 1.379 64.558 63.200 -0.035 0.000 0.921 126 S HN 0.631 nan 8.310 nan 0.000 0.527 127 L N 2.598 123.801 121.223 -0.034 0.000 2.079 127 L HA 0.007 4.347 4.340 -0.000 0.000 0.210 127 L C 2.572 179.437 176.870 -0.009 0.000 1.081 127 L CA 2.351 57.166 54.840 -0.041 0.000 0.752 127 L CB -1.284 40.733 42.059 -0.070 0.000 0.896 127 L HN 0.962 nan 8.230 nan 0.000 0.433 128 A N -0.867 121.951 122.820 -0.004 0.000 2.019 128 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 128 A C 1.748 179.353 177.584 0.035 0.000 1.164 128 A CA 1.708 53.752 52.037 0.012 0.000 0.644 128 A CB -0.694 18.309 19.000 0.005 0.000 0.805 128 A HN 0.585 nan 8.150 nan 0.000 0.449 129 N N -0.576 118.152 118.700 0.048 0.000 2.314 129 N HA 0.162 4.902 4.740 -0.000 0.000 0.200 129 N C -0.630 175.016 175.510 0.226 0.000 1.135 129 N CA 0.161 53.288 53.050 0.129 0.000 0.835 129 N CB 0.478 38.929 38.487 -0.059 0.000 0.989 129 N HN 0.158 nan 8.380 nan 0.000 0.478 130 V N 1.842 121.863 119.914 0.179 0.000 2.334 130 V HA 0.311 4.431 4.120 -0.000 0.000 0.267 130 V C 0.207 176.538 176.094 0.395 0.000 1.040 130 V CA -0.723 61.736 62.300 0.264 0.000 0.866 130 V CB 0.660 32.586 31.823 0.171 0.000 1.019 130 V HN -0.006 nan 8.190 nan 0.000 0.468 131 V N 4.302 124.402 119.914 0.309 0.000 3.046 131 V HA 0.837 4.957 4.120 -0.000 0.000 0.316 131 V C -2.699 173.319 176.094 -0.128 0.000 1.104 131 V CA -2.558 59.760 62.300 0.031 0.000 1.006 131 V CB 2.566 34.096 31.823 -0.490 0.000 1.058 131 V HN 0.580 nan 8.190 nan 0.000 0.440 132 P HA 0.293 nan 4.420 nan 0.000 0.285 132 P C 0.478 177.618 177.300 -0.267 0.000 1.269 132 P CA -0.169 62.527 63.100 -0.673 0.000 0.844 132 P CB 1.160 32.158 31.700 -1.170 0.000 1.094 133 H N 1.555 120.443 119.070 -0.305 0.000 2.357 133 H HA -0.217 4.339 4.556 -0.000 0.000 0.296 133 H C 2.011 177.297 175.328 -0.069 0.000 1.108 133 H CA 1.851 57.822 56.048 -0.128 0.000 1.273 133 H CB 0.245 29.889 29.762 -0.196 0.000 1.367 133 H HN 0.343 nan 8.280 nan 0.000 0.498 134 K N -0.153 120.173 120.400 -0.125 0.000 2.089 134 K HA -0.299 4.020 4.320 -0.000 0.000 0.210 134 K C 2.116 178.627 176.600 -0.149 0.000 1.048 134 K CA 1.894 58.071 56.287 -0.184 0.000 0.926 134 K CB -0.445 31.923 32.500 -0.220 0.000 0.714 134 K HN 0.374 nan 8.250 nan 0.000 0.448 135 Y N -0.288 119.785 120.300 -0.377 0.000 2.193 135 Y HA -0.273 4.277 4.550 -0.000 0.000 0.285 135 Y C 1.436 177.081 175.900 -0.425 0.000 1.166 135 Y CA 2.100 59.901 58.100 -0.498 0.000 1.181 135 Y CB -0.381 37.610 38.460 -0.782 0.000 0.976 135 Y HN 0.211 nan 8.280 nan 0.000 0.520 136 W N -0.991 120.272 121.300 -0.062 0.000 2.494 136 W HA -0.009 4.652 4.660 0.000 0.000 0.286 136 W C 2.419 178.884 176.519 -0.091 0.000 1.218 136 W CA 1.031 58.307 57.345 -0.114 0.000 1.313 136 W CB -0.326 29.148 29.460 0.024 0.000 1.105 136 W HN 0.156 nan 8.180 nan 0.000 0.561 137 S N -1.694 114.108 115.700 0.171 0.000 2.733 137 S HA 0.424 4.894 4.470 -0.000 0.000 0.247 137 S C 1.413 175.983 174.600 -0.050 0.000 1.043 137 S CA 0.298 58.536 58.200 0.064 0.000 1.066 137 S CB 0.382 63.655 63.200 0.122 0.000 1.045 137 S HN 0.433 nan 8.310 nan 0.000 0.586 138 G N 1.966 110.708 108.800 -0.098 0.000 2.162 138 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.260 138 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.260 138 G C -0.041 174.773 174.900 -0.143 0.000 0.976 138 G CA 0.575 45.604 45.100 -0.119 0.000 0.655 138 G HN 0.799 nan 8.290 nan 0.000 0.533 139 K N 0.681 120.953 120.400 -0.213 0.000 2.237 139 K HA 0.337 4.656 4.320 -0.000 0.000 0.270 139 K C 0.120 176.583 176.600 -0.227 0.000 1.015 139 K CA -0.466 55.675 56.287 -0.243 0.000 0.949 139 K CB 0.299 32.567 32.500 -0.387 0.000 0.976 139 K HN -0.001 nan 8.250 nan 0.000 0.472 140 E N 2.989 123.096 120.200 -0.155 0.000 1.842 140 E HA 0.055 4.405 4.350 -0.000 0.000 0.278 140 E C -0.837 175.698 176.600 -0.108 0.000 1.171 140 E CA 0.055 56.383 56.400 -0.120 0.000 1.127 140 E CB -0.393 29.259 29.700 -0.080 0.000 1.100 140 E HN 0.462 nan 8.360 nan 0.000 0.456 141 C N 3.691 122.912 119.300 -0.133 0.000 2.891 141 C HA 0.411 4.871 4.460 -0.000 0.000 0.342 141 C C -2.757 172.171 174.990 -0.103 0.000 1.126 141 C CA -1.993 56.989 59.018 -0.061 0.000 1.322 141 C CB 1.943 29.701 27.740 0.031 0.000 1.763 141 C HN 0.323 nan 8.230 nan 0.000 0.491 142 P HA 0.183 nan 4.420 nan 0.000 0.275 142 P C 0.633 177.927 177.300 -0.010 0.000 1.276 142 P CA 0.156 63.251 63.100 -0.008 0.000 0.782 142 P CB 0.398 32.107 31.700 0.014 0.000 0.851 143 R N 3.472 123.964 120.500 -0.013 0.000 2.139 143 R HA -0.114 4.226 4.340 -0.000 0.000 0.243 143 R C 0.433 176.718 176.300 -0.025 0.000 1.145 143 R CA 0.964 57.047 56.100 -0.029 0.000 0.976 143 R CB -0.372 29.904 30.300 -0.040 0.000 0.866 143 R HN 0.346 nan 8.270 nan 0.000 0.449 174 L N 0.647 121.942 121.223 0.120 0.000 1.989 174 L HA -0.218 4.122 4.340 -0.000 0.000 0.211 174 L C 1.933 178.883 176.870 0.133 0.000 1.071 174 L CA 1.925 56.821 54.840 0.092 0.000 0.749 174 L CB -0.307 41.742 42.059 -0.016 0.000 0.890 174 L HN 0.269 nan 8.230 nan 0.000 0.431 175 D N -0.630 119.826 120.400 0.094 0.000 2.263 175 D HA -0.113 4.527 4.640 -0.000 0.000 0.208 175 D C 1.466 177.837 176.300 0.118 0.000 0.971 175 D CA 1.766 55.818 54.000 0.086 0.000 0.867 175 D CB -0.002 40.832 40.800 0.055 0.000 0.929 175 D HN 0.456 nan 8.370 nan 0.000 0.492 176 T N -3.654 110.995 114.554 0.157 0.000 3.339 176 T HA 0.022 4.372 4.350 -0.000 0.000 0.292 176 T C 1.304 176.137 174.700 0.221 0.000 1.012 176 T CA -0.730 61.465 62.100 0.158 0.000 0.937 176 T CB -0.503 68.442 68.868 0.129 0.000 1.164 176 T HN 0.206 nan 8.240 nan 0.000 0.509 177 W N 2.643 123.991 121.300 0.080 0.000 2.302 177 W HA -0.252 4.408 4.660 -0.000 0.000 0.320 177 W C 0.763 177.379 176.519 0.162 0.000 1.241 177 W CA 1.721 59.140 57.345 0.123 0.000 1.264 177 W CB -0.202 29.296 29.460 0.064 0.000 1.154 177 W HN 0.272 nan 8.180 nan 0.000 0.483 178 D N -0.034 120.412 120.400 0.077 0.000 2.158 178 D HA -0.162 4.478 4.640 -0.000 0.000 0.197 178 D C 2.326 178.565 176.300 -0.103 0.000 0.995 178 D CA 1.995 55.962 54.000 -0.056 0.000 0.846 178 D CB -0.627 40.201 40.800 0.047 0.000 0.941 178 D HN 0.079 nan 8.370 nan 0.000 0.456 179 S N -0.063 115.624 115.700 -0.022 0.000 2.383 179 S HA -0.102 4.368 4.470 -0.000 0.000 0.227 179 S C 1.645 176.212 174.600 -0.054 0.000 1.026 179 S CA 0.211 58.398 58.200 -0.023 0.000 0.981 179 S CB -0.260 62.959 63.200 0.031 0.000 0.818 179 S HN 0.289 nan 8.310 nan 0.000 0.472 180 F N 2.684 122.507 119.950 -0.213 0.000 2.102 180 F HA -0.062 4.465 4.527 -0.000 0.000 0.298 180 F C 1.937 177.513 175.800 -0.374 0.000 1.105 180 F CA 1.396 59.232 58.000 -0.273 0.000 1.239 180 F CB -0.299 38.508 39.000 -0.321 0.000 0.991 180 F HN 0.007 nan 8.300 nan 0.000 0.474 181 K N 0.220 120.235 120.400 -0.643 0.000 2.057 181 K HA -0.073 4.247 4.320 -0.000 0.000 0.206 181 K C 2.283 178.623 176.600 -0.432 0.000 1.050 181 K CA 1.135 57.022 56.287 -0.667 0.000 0.935 181 K CB -0.587 31.578 32.500 -0.558 0.000 0.715 181 K HN 0.334 nan 8.250 nan 0.000 0.439 182 A N 1.052 123.695 122.820 -0.295 0.000 2.076 182 A HA -0.101 4.219 4.320 -0.000 0.000 0.220 182 A C 2.192 179.656 177.584 -0.200 0.000 1.160 182 A CA 1.824 53.744 52.037 -0.196 0.000 0.653 182 A CB -0.768 18.156 19.000 -0.126 0.000 0.801 182 A HN 0.442 nan 8.150 nan 0.000 0.455 183 G N -0.732 107.911 108.800 -0.261 0.000 2.777 183 G HA2 0.105 4.065 3.960 -0.000 0.000 0.211 183 G HA3 0.105 4.065 3.960 -0.000 0.000 0.211 183 G C 1.334 176.076 174.900 -0.263 0.000 1.149 183 G CA 0.536 45.501 45.100 -0.224 0.000 0.785 183 G HN 0.469 nan 8.290 nan 0.000 0.536 184 I N 1.081 121.432 120.570 -0.366 0.000 2.127 184 I HA 0.033 4.203 4.170 -0.000 0.000 0.241 184 I C 1.959 177.962 176.117 -0.190 0.000 1.075 184 I CA 1.058 62.164 61.300 -0.323 0.000 1.334 184 I CB -0.712 37.069 38.000 -0.365 0.000 1.040 184 I HN 0.349 nan 8.210 nan 0.000 0.405 185 G N 0.000 108.701 108.800 -0.165 0.000 5.446 185 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 185 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 185 G CA 0.000 45.034 45.100 -0.110 0.000 0.502 185 G HN 0.000 nan 8.290 nan 0.000 0.925