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 1aky_1_A DATA FIRST_RESID 3 DATA SEQUENCE ESIRMVLIGP PGAGKGTQAP NLQERFHAAH LATGDMLRSQ IAKGTQLGLE DATA SEQUENCE AKKIMDQGGL VSDDIMVNMI KDELTNNPAC KNGFILDGFP RTIPQAEKLD DATA SEQUENCE QMLKEQGTPL EKAIELKVDD ELLVARITGR LIHPASGRSY HKIFNPPKED DATA SEQUENCE MKDDVTGEAL VQRSDDNADA LKKRLAAYHA QTEPIVDFYK KTGIWAGVDA DATA SEQUENCE SQPPATVWAD ILNKLGKN 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.748 176.600 0.246 0.000 1.382 3 E CA 0.000 56.540 56.400 0.233 0.000 0.976 3 E CB 0.000 29.786 29.700 0.144 0.000 0.812 4 S N -1.981 113.824 115.700 0.175 0.000 2.546 4 S HA 0.211 nan 4.470 nan 0.000 0.272 4 S C -1.933 172.583 174.600 -0.140 0.000 1.140 4 S CA -0.082 58.145 58.200 0.046 0.000 0.920 4 S CB 2.175 65.381 63.200 0.010 0.000 1.083 4 S HN -0.590 7.816 8.310 0.161 0.000 0.476 5 I N 1.661 122.082 120.570 -0.247 0.000 2.656 5 I HA 0.255 nan 4.170 nan 0.000 0.292 5 I C -2.337 173.518 176.117 -0.437 0.000 1.144 5 I CA -0.871 60.171 61.300 -0.430 0.000 1.038 5 I CB 4.077 41.615 38.000 -0.769 0.000 1.244 5 I HN 0.333 8.454 8.210 -0.149 0.000 0.420 6 R N 7.462 127.667 120.500 -0.491 0.000 2.388 6 R HA 0.739 nan 4.340 nan 0.000 0.314 6 R C -1.572 174.493 176.300 -0.391 0.000 0.959 6 R CA -1.147 54.492 56.100 -0.769 0.000 0.851 6 R CB 1.227 31.005 30.300 -0.870 0.000 1.168 6 R HN -0.001 8.218 8.270 -0.391 -0.183 0.472 7 M N -0.719 118.749 119.600 -0.220 0.000 2.622 7 M HA 0.850 nan 4.480 nan 0.000 0.276 7 M C -2.350 173.993 176.300 0.070 0.000 1.265 7 M CA -1.029 54.224 55.300 -0.078 0.000 0.850 7 M CB 4.841 37.368 32.600 -0.123 0.000 1.720 7 M HN 0.462 8.622 8.290 -0.216 0.000 0.465 8 V N -1.166 118.756 119.914 0.012 0.000 2.555 8 V HA 0.843 nan 4.120 nan 0.000 0.302 8 V C -2.015 174.111 176.094 0.053 0.000 1.038 8 V CA -0.981 61.357 62.300 0.063 0.000 0.887 8 V CB 2.279 34.102 31.823 -0.001 0.000 0.991 8 V HN 0.421 8.568 8.190 -0.072 0.000 0.434 9 L N 6.982 128.269 121.223 0.107 0.000 2.280 9 L HA 0.759 nan 4.340 nan 0.000 0.287 9 L C -1.987 174.961 176.870 0.131 0.000 1.023 9 L CA -1.155 53.747 54.840 0.103 0.000 0.819 9 L CB 2.051 44.178 42.059 0.112 0.000 1.212 9 L HN 0.654 8.970 8.230 0.142 0.000 0.420 10 I N 6.187 126.843 120.570 0.143 0.000 2.474 10 I HA 0.469 nan 4.170 nan 0.000 0.294 10 I C -1.761 174.468 176.117 0.186 0.000 1.005 10 I CA -1.109 60.311 61.300 0.199 0.000 1.113 10 I CB 2.731 40.891 38.000 0.268 0.000 1.289 10 I HN 0.670 8.953 8.210 0.122 0.000 0.436 11 G N 2.408 111.311 108.800 0.171 0.000 2.519 11 G HA2 0.247 nan 3.960 nan 0.000 0.292 11 G HA3 0.247 nan 3.960 nan 0.000 0.292 11 G C -3.503 171.175 174.900 -0.369 0.000 1.507 11 G CA -1.035 44.071 45.100 0.010 0.000 0.806 11 G HN -0.051 8.365 8.290 0.210 0.000 0.523 12 P HA 0.295 nan 4.420 nan 0.000 0.271 12 P C -1.681 175.359 177.300 -0.434 0.000 1.233 12 P CA -1.670 60.733 63.100 -1.161 0.000 0.789 12 P CB -0.916 30.223 31.700 -0.935 0.000 0.951 13 P HA -0.085 nan 4.420 nan 0.000 0.261 13 P C 0.076 177.330 177.300 -0.077 0.000 1.183 13 P CA 1.066 64.096 63.100 -0.117 0.000 0.761 13 P CB -0.145 31.515 31.700 -0.066 0.000 0.785 14 G N 2.252 111.034 108.800 -0.030 0.000 2.175 14 G HA2 -0.336 nan 3.960 nan 0.000 0.244 14 G HA3 -0.336 nan 3.960 nan 0.000 0.244 14 G C 0.541 175.440 174.900 -0.001 0.000 0.982 14 G CA 0.440 45.544 45.100 0.008 0.000 0.641 14 G HN 0.050 8.327 8.290 -0.022 0.000 0.527 15 A N 0.339 123.137 122.820 -0.036 0.000 2.015 15 A HA -0.057 nan 4.320 nan 0.000 0.219 15 A C -0.092 177.490 177.584 -0.003 0.000 1.163 15 A CA 2.167 54.187 52.037 -0.029 0.000 0.646 15 A CB 0.215 19.182 19.000 -0.055 0.000 0.806 15 A HN -0.297 7.759 8.150 -0.067 0.054 0.448 16 G N -5.457 103.346 108.800 0.006 0.000 2.155 16 G HA2 -0.341 nan 3.960 nan 0.000 0.130 16 G HA3 -0.341 nan 3.960 nan 0.000 0.130 16 G C 0.501 175.410 174.900 0.015 0.000 1.027 16 G CA -0.286 44.821 45.100 0.012 0.000 0.705 16 G HN -0.038 8.226 8.290 0.004 0.028 0.496 17 K N 1.514 121.929 120.400 0.025 0.000 2.009 17 K HA -0.331 nan 4.320 nan 0.000 0.210 17 K C 1.673 178.292 176.600 0.031 0.000 1.049 17 K CA 3.236 59.549 56.287 0.042 0.000 0.929 17 K CB -0.367 32.174 32.500 0.067 0.000 0.714 17 K HN 0.332 8.594 8.250 0.020 0.000 0.440 18 G N -2.658 106.165 108.800 0.038 0.000 2.471 18 G HA2 -0.122 nan 3.960 nan 0.000 0.219 18 G HA3 -0.122 nan 3.960 nan 0.000 0.219 18 G C 0.192 175.068 174.900 -0.040 0.000 1.125 18 G CA 1.599 46.717 45.100 0.030 0.000 0.775 18 G HN 0.290 8.605 8.290 0.042 0.000 0.548 19 T N 1.295 115.822 114.554 -0.046 0.000 2.942 19 T HA -0.018 nan 4.350 nan 0.000 0.265 19 T C 1.613 176.233 174.700 -0.132 0.000 1.062 19 T CA 2.331 64.379 62.100 -0.085 0.000 1.139 19 T CB -0.342 68.494 68.868 -0.052 0.000 0.883 19 T HN -0.489 7.612 8.240 -0.018 0.128 0.468 20 Q N -0.402 119.337 119.800 -0.101 0.000 2.297 20 Q HA 0.098 nan 4.340 nan 0.000 0.203 20 Q C 1.827 177.710 176.000 -0.195 0.000 0.931 20 Q CA 1.313 57.042 55.803 -0.123 0.000 0.885 20 Q CB -0.085 28.666 28.738 0.022 0.000 0.991 20 Q HN -0.346 7.890 8.270 -0.056 0.000 0.498 21 A N 0.455 123.159 122.820 -0.194 0.000 1.940 21 A HA -0.152 nan 4.320 nan 0.000 0.219 21 A C -0.976 176.376 177.584 -0.387 0.000 1.176 21 A CA 4.926 56.772 52.037 -0.318 0.000 0.631 21 A CB -2.360 16.291 19.000 -0.581 0.000 0.814 21 A HN 0.013 8.077 8.150 -0.144 0.000 0.446 22 P HA -0.255 nan 4.420 nan 0.000 0.215 22 P C 1.777 178.869 177.300 -0.347 0.000 1.153 22 P CA 3.126 66.048 63.100 -0.297 0.000 0.853 22 P CB -0.608 30.944 31.700 -0.248 0.000 0.788 23 N N -1.275 117.109 118.700 -0.527 0.000 2.069 23 N HA -0.282 nan 4.740 nan 0.000 0.191 23 N C 2.417 177.584 175.510 -0.572 0.000 1.031 23 N CA 2.983 55.494 53.050 -0.899 0.000 0.852 23 N CB -0.599 36.737 38.487 -1.919 0.000 1.018 23 N HN -0.560 7.517 8.380 -0.506 0.000 0.423 24 L N -0.631 120.437 121.223 -0.257 0.000 2.093 24 L HA -0.370 nan 4.340 nan 0.000 0.208 24 L C 1.855 178.806 176.870 0.135 0.000 1.085 24 L CA 3.312 58.271 54.840 0.198 0.000 0.755 24 L CB -0.289 41.922 42.059 0.253 0.000 0.904 24 L HN -0.461 7.585 8.230 -0.308 0.000 0.435 25 Q N -0.976 118.810 119.800 -0.024 0.000 2.167 25 Q HA -0.367 nan 4.340 nan 0.000 0.202 25 Q C 2.498 178.445 176.000 -0.089 0.000 0.970 25 Q CA 3.276 59.075 55.803 -0.007 0.000 0.855 25 Q CB -0.258 28.458 28.738 -0.037 0.000 0.911 25 Q HN 0.175 8.301 8.270 -0.117 0.075 0.438 26 E N -0.535 119.560 120.200 -0.176 0.000 2.046 26 E HA -0.217 nan 4.350 nan 0.000 0.190 26 E C 1.866 178.228 176.600 -0.396 0.000 0.982 26 E CA 2.168 58.410 56.400 -0.263 0.000 0.800 26 E CB 0.099 29.664 29.700 -0.225 0.000 0.756 26 E HN -0.363 7.870 8.360 -0.191 0.012 0.449 27 R N -1.071 119.243 120.500 -0.312 0.000 2.075 27 R HA -0.195 nan 4.340 nan 0.000 0.232 27 R C 1.796 177.725 176.300 -0.618 0.000 1.126 27 R CA 2.089 57.909 56.100 -0.468 0.000 0.963 27 R CB 0.272 30.283 30.300 -0.481 0.000 0.858 27 R HN -0.387 7.752 8.270 -0.218 0.000 0.435 28 F N -6.984 112.908 119.950 -0.097 0.000 2.678 28 F HA 0.109 nan 4.527 nan 0.000 0.305 28 F C -0.819 174.995 175.800 0.023 0.000 1.090 28 F CA -0.249 57.733 58.000 -0.030 0.000 1.272 28 F CB 0.997 39.999 39.000 0.004 0.000 1.060 28 F HN -0.500 7.755 8.300 -0.074 0.000 0.576 29 H N -3.785 115.369 119.070 0.141 0.000 2.713 29 H HA -0.388 nan 4.556 nan 0.000 0.311 29 H C -1.360 174.038 175.328 0.115 0.000 1.175 29 H CA 0.381 56.487 56.048 0.098 0.000 1.143 29 H CB -2.468 27.335 29.762 0.068 0.000 1.434 29 H HN -0.460 7.609 8.280 -0.263 0.053 0.418 30 A N -3.493 119.453 122.820 0.209 0.000 2.282 30 A HA 0.218 nan 4.320 nan 0.000 0.319 30 A C -1.522 176.172 177.584 0.183 0.000 1.121 30 A CA -1.519 50.624 52.037 0.177 0.000 0.836 30 A CB 2.042 21.127 19.000 0.143 0.000 1.146 30 A HN -0.698 7.558 8.150 0.190 0.008 0.494 31 A N -0.148 122.790 122.820 0.196 0.000 2.450 31 A HA 0.025 nan 4.320 nan 0.000 0.255 31 A C -1.338 176.391 177.584 0.243 0.000 1.096 31 A CA 0.037 52.190 52.037 0.192 0.000 0.778 31 A CB 0.906 20.007 19.000 0.168 0.000 1.031 31 A HN 0.129 8.400 8.150 0.202 0.000 0.494 32 H N 5.286 124.413 119.070 0.094 0.000 2.690 32 H HA 0.341 nan 4.556 nan 0.000 0.289 32 H C -1.121 174.243 175.328 0.060 0.000 1.089 32 H CA -2.059 54.038 56.048 0.082 0.000 1.299 32 H CB 0.515 30.310 29.762 0.056 0.000 1.405 32 H HN 0.397 8.822 8.280 0.242 0.000 0.463 33 L N 9.187 130.388 121.223 -0.037 0.000 2.297 33 L HA 0.233 nan 4.340 nan 0.000 0.277 33 L C -2.184 174.574 176.870 -0.187 0.000 1.040 33 L CA -1.081 53.673 54.840 -0.143 0.000 0.867 33 L CB 0.166 42.167 42.059 -0.095 0.000 1.244 33 L HN 0.390 8.707 8.230 0.144 0.000 0.433 34 A N 4.158 126.784 122.820 -0.323 0.000 2.267 34 A HA 0.583 nan 4.320 nan 0.000 0.315 34 A C 0.480 178.008 177.584 -0.093 0.000 1.297 34 A CA -1.268 50.651 52.037 -0.196 0.000 0.865 34 A CB 1.634 20.458 19.000 -0.294 0.000 1.165 34 A HN 0.277 8.195 8.150 -0.385 0.000 0.513 35 T N 1.455 116.001 114.554 -0.013 0.000 2.915 35 T HA -0.256 nan 4.350 nan 0.000 0.269 35 T C 1.927 176.633 174.700 0.011 0.000 1.071 35 T CA 3.670 65.772 62.100 0.004 0.000 1.132 35 T CB -0.239 68.681 68.868 0.086 0.000 0.878 35 T HN 0.037 8.298 8.240 0.036 0.000 0.479 36 G N 1.331 110.144 108.800 0.022 0.000 2.421 36 G HA2 -0.401 nan 3.960 nan 0.000 0.216 36 G HA3 -0.401 nan 3.960 nan 0.000 0.216 36 G C 0.222 175.124 174.900 0.003 0.000 1.171 36 G CA 2.193 47.305 45.100 0.020 0.000 0.775 36 G HN 0.139 8.437 8.290 0.034 0.012 0.543 37 D N 1.990 122.382 120.400 -0.014 0.000 2.144 37 D HA -0.270 nan 4.640 nan 0.000 0.199 37 D C 2.163 178.446 176.300 -0.028 0.000 0.984 37 D CA 3.352 57.340 54.000 -0.021 0.000 0.834 37 D CB -0.529 40.245 40.800 -0.042 0.000 0.955 37 D HN -0.185 8.172 8.370 -0.022 0.000 0.465 38 M N -0.307 119.269 119.600 -0.041 0.000 2.117 38 M HA -0.384 nan 4.480 nan 0.000 0.262 38 M C 2.355 178.640 176.300 -0.025 0.000 1.065 38 M CA 4.205 59.480 55.300 -0.041 0.000 1.114 38 M CB 0.142 32.708 32.600 -0.057 0.000 1.361 38 M HN -0.439 7.811 8.290 -0.050 0.010 0.408 39 L N -1.615 119.599 121.223 -0.014 0.000 2.046 39 L HA -0.430 nan 4.340 nan 0.000 0.208 39 L C 2.221 179.087 176.870 -0.006 0.000 1.077 39 L CA 3.038 57.874 54.840 -0.006 0.000 0.747 39 L CB -0.724 41.337 42.059 0.004 0.000 0.896 39 L HN -0.064 8.159 8.230 -0.013 0.000 0.432 40 R N -1.768 118.729 120.500 -0.005 0.000 2.115 40 R HA -0.367 nan 4.340 nan 0.000 0.230 40 R C 2.516 178.811 176.300 -0.008 0.000 1.111 40 R CA 3.653 59.751 56.100 -0.004 0.000 0.976 40 R CB -0.157 30.143 30.300 -0.001 0.000 0.870 40 R HN 0.096 8.364 8.270 -0.004 0.000 0.445 41 S N -0.187 115.506 115.700 -0.011 0.000 2.406 41 S HA -0.278 nan 4.470 nan 0.000 0.228 41 S C 2.243 176.836 174.600 -0.012 0.000 1.020 41 S CA 3.017 61.209 58.200 -0.012 0.000 0.965 41 S CB -0.255 62.937 63.200 -0.014 0.000 0.798 41 S HN -0.097 8.206 8.310 -0.013 0.000 0.488 42 Q N 1.817 121.610 119.800 -0.012 0.000 2.124 42 Q HA -0.256 nan 4.340 nan 0.000 0.202 42 Q C 2.945 178.940 176.000 -0.009 0.000 0.977 42 Q CA 2.577 58.373 55.803 -0.011 0.000 0.850 42 Q CB -0.404 28.328 28.738 -0.011 0.000 0.901 42 Q HN -0.568 7.615 8.270 -0.013 0.078 0.429 43 I N 0.180 120.745 120.570 -0.007 0.000 2.179 43 I HA -0.461 nan 4.170 nan 0.000 0.242 43 I C 2.026 178.138 176.117 -0.008 0.000 1.088 43 I CA 3.409 64.705 61.300 -0.007 0.000 1.357 43 I CB -0.314 37.683 38.000 -0.005 0.000 1.051 43 I HN -0.177 7.948 8.210 -0.007 0.081 0.409 44 A N -0.547 122.267 122.820 -0.010 0.000 2.019 44 A HA -0.211 nan 4.320 nan 0.000 0.219 44 A C 1.218 178.796 177.584 -0.010 0.000 1.164 44 A CA 2.727 54.757 52.037 -0.011 0.000 0.644 44 A CB -0.595 18.397 19.000 -0.013 0.000 0.805 44 A HN -0.108 8.036 8.150 -0.010 0.000 0.449 45 K N -3.337 117.058 120.400 -0.009 0.000 2.432 45 K HA -0.048 nan 4.320 nan 0.000 0.196 45 K C 0.310 176.905 176.600 -0.008 0.000 1.038 45 K CA -0.067 56.215 56.287 -0.008 0.000 0.986 45 K CB 0.193 32.688 32.500 -0.009 0.000 0.782 45 K HN -0.356 7.778 8.250 -0.009 0.110 0.485 46 G N -0.127 108.669 108.800 -0.007 0.000 2.179 46 G HA2 -0.387 nan 3.960 nan 0.000 0.257 46 G HA3 -0.387 nan 3.960 nan 0.000 0.257 46 G C 0.188 175.085 174.900 -0.006 0.000 1.010 46 G CA 0.167 45.264 45.100 -0.006 0.000 0.736 46 G HN -0.340 7.752 8.290 -0.008 0.193 0.513 47 T N -2.986 111.564 114.554 -0.006 0.000 2.813 47 T HA 0.051 nan 4.350 nan 0.000 0.297 47 T C 0.232 174.928 174.700 -0.005 0.000 1.036 47 T CA -1.444 60.652 62.100 -0.006 0.000 1.044 47 T CB 2.217 71.081 68.868 -0.007 0.000 0.993 47 T HN -0.523 7.681 8.240 -0.007 0.032 0.535 48 Q N 0.707 120.504 119.800 -0.005 0.000 2.119 48 Q HA -0.223 nan 4.340 nan 0.000 0.201 48 Q C 2.168 178.166 176.000 -0.003 0.000 0.972 48 Q CA 3.265 59.065 55.803 -0.004 0.000 0.847 48 Q CB -0.257 28.479 28.738 -0.004 0.000 0.903 48 Q HN 0.484 8.751 8.270 -0.005 0.000 0.433 49 L N -1.795 119.425 121.223 -0.004 0.000 2.083 49 L HA -0.205 nan 4.340 nan 0.000 0.209 49 L C 1.358 178.226 176.870 -0.003 0.000 1.083 49 L CA 2.699 57.537 54.840 -0.004 0.000 0.752 49 L CB -0.787 41.269 42.059 -0.006 0.000 0.899 49 L HN -0.177 8.049 8.230 -0.005 0.000 0.433 50 G N -1.712 107.086 108.800 -0.004 0.000 2.418 50 G HA2 -0.345 nan 3.960 nan 0.000 0.217 50 G HA3 -0.345 nan 3.960 nan 0.000 0.217 50 G C 1.270 176.169 174.900 -0.002 0.000 1.158 50 G CA 2.136 47.234 45.100 -0.004 0.000 0.771 50 G HN -0.465 7.726 8.290 -0.005 0.096 0.545 51 L N 0.227 121.449 121.223 -0.002 0.000 2.109 51 L HA -0.367 nan 4.340 nan 0.000 0.207 51 L C 2.498 179.368 176.870 -0.000 0.000 1.086 51 L CA 2.738 57.577 54.840 -0.002 0.000 0.760 51 L CB -0.355 41.702 42.059 -0.002 0.000 0.910 51 L HN -0.227 8.001 8.230 -0.003 0.000 0.437 52 E N -0.664 119.536 120.200 0.000 0.000 2.072 52 E HA -0.344 nan 4.350 nan 0.000 0.191 52 E C 2.277 178.879 176.600 0.003 0.000 0.985 52 E CA 3.093 59.494 56.400 0.002 0.000 0.801 52 E CB -0.189 29.512 29.700 0.001 0.000 0.750 52 E HN -0.424 7.936 8.360 -0.001 0.000 0.452 53 A N -0.737 122.085 122.820 0.003 0.000 1.933 53 A HA -0.244 nan 4.320 nan 0.000 0.218 53 A C 1.510 179.098 177.584 0.006 0.000 1.175 53 A CA 3.038 55.078 52.037 0.006 0.000 0.628 53 A CB -0.730 18.273 19.000 0.006 0.000 0.814 53 A HN 0.208 8.359 8.150 0.002 0.000 0.444 54 K N -1.591 118.812 120.400 0.004 0.000 2.063 54 K HA -0.373 nan 4.320 nan 0.000 0.208 54 K C 2.216 178.818 176.600 0.005 0.000 1.048 54 K CA 3.539 59.828 56.287 0.004 0.000 0.928 54 K CB -0.239 32.262 32.500 0.001 0.000 0.713 54 K HN -0.161 8.079 8.250 0.002 0.011 0.442 55 K N -1.749 118.654 120.400 0.004 0.000 2.057 55 K HA -0.278 nan 4.320 nan 0.000 0.207 55 K C 2.830 179.434 176.600 0.007 0.000 1.049 55 K CA 3.087 59.377 56.287 0.005 0.000 0.931 55 K CB -0.080 32.422 32.500 0.004 0.000 0.714 55 K HN -0.835 7.417 8.250 0.003 0.000 0.440 56 I N -0.294 120.281 120.570 0.008 0.000 2.252 56 I HA -0.515 nan 4.170 nan 0.000 0.245 56 I C 1.828 177.953 176.117 0.012 0.000 1.102 56 I CA 3.679 64.985 61.300 0.010 0.000 1.385 56 I CB 0.073 38.079 38.000 0.011 0.000 1.064 56 I HN -0.830 7.385 8.210 0.007 0.000 0.414 57 M N -0.580 119.028 119.600 0.013 0.000 2.086 57 M HA -0.463 nan 4.480 nan 0.000 0.261 57 M C 2.687 178.995 176.300 0.014 0.000 1.067 57 M CA 4.435 59.744 55.300 0.015 0.000 1.116 57 M CB -0.220 32.388 32.600 0.014 0.000 1.348 57 M HN 0.181 8.478 8.290 0.011 0.000 0.407 58 D N -2.314 118.092 120.400 0.011 0.000 2.310 58 D HA -0.217 nan 4.640 nan 0.000 0.212 58 D C 0.901 177.208 176.300 0.011 0.000 0.965 58 D CA 2.329 56.335 54.000 0.010 0.000 0.879 58 D CB -0.820 39.984 40.800 0.006 0.000 0.921 58 D HN -0.133 8.243 8.370 0.009 0.000 0.510 59 Q N -4.193 115.614 119.800 0.011 0.000 2.360 59 Q HA 0.069 nan 4.340 nan 0.000 0.202 59 Q C 0.573 176.582 176.000 0.016 0.000 0.915 59 Q CA -0.121 55.689 55.803 0.012 0.000 0.943 59 Q CB 0.929 29.674 28.738 0.011 0.000 1.064 59 Q HN -0.770 7.365 8.270 0.011 0.142 0.511 60 G N -2.184 106.626 108.800 0.017 0.000 2.143 60 G HA2 -0.388 nan 3.960 nan 0.000 0.248 60 G HA3 -0.388 nan 3.960 nan 0.000 0.248 60 G C -0.571 174.343 174.900 0.022 0.000 0.991 60 G CA 0.065 45.177 45.100 0.021 0.000 0.689 60 G HN -0.110 7.999 8.290 0.016 0.191 0.522 61 G N -1.526 107.285 108.800 0.019 0.000 2.537 61 G HA2 0.377 nan 3.960 nan 0.000 0.297 61 G HA3 0.377 nan 3.960 nan 0.000 0.297 61 G C -1.164 173.748 174.900 0.019 0.000 1.310 61 G CA -1.456 43.654 45.100 0.018 0.000 1.027 61 G HN -0.494 7.765 8.290 0.017 0.042 0.505 62 L N -1.088 120.145 121.223 0.016 0.000 2.329 62 L HA 0.242 nan 4.340 nan 0.000 0.279 62 L C -0.167 176.713 176.870 0.016 0.000 1.014 62 L CA -0.641 54.209 54.840 0.017 0.000 0.814 62 L CB 2.109 44.174 42.059 0.010 0.000 1.257 62 L HN -0.039 8.199 8.230 0.012 0.000 0.424 63 V N 3.865 123.793 119.914 0.023 0.000 2.924 63 V HA 0.010 nan 4.120 nan 0.000 0.305 63 V C 0.043 176.152 176.094 0.025 0.000 1.073 63 V CA 0.055 62.369 62.300 0.023 0.000 1.098 63 V CB 0.939 32.779 31.823 0.028 0.000 1.000 63 V HN 0.316 8.523 8.190 0.029 0.000 0.484 64 S N 4.196 119.908 115.700 0.020 0.000 2.558 64 S HA -0.031 nan 4.470 nan 0.000 0.288 64 S C 1.049 175.668 174.600 0.031 0.000 1.318 64 S CA -0.288 57.923 58.200 0.018 0.000 1.056 64 S CB 1.470 64.678 63.200 0.014 0.000 0.853 64 S HN 0.063 8.383 8.310 0.017 0.000 0.505 65 D N 7.352 127.767 120.400 0.024 0.000 2.149 65 D HA -0.323 nan 4.640 nan 0.000 0.198 65 D C 2.049 178.384 176.300 0.058 0.000 0.990 65 D CA 3.435 57.459 54.000 0.040 0.000 0.839 65 D CB -0.302 40.504 40.800 0.010 0.000 0.948 65 D HN 0.630 9.007 8.370 0.011 0.000 0.460 66 D N -0.134 120.286 120.400 0.034 0.000 2.104 66 D HA -0.233 nan 4.640 nan 0.000 0.194 66 D C 2.549 178.865 176.300 0.027 0.000 0.994 66 D CA 3.166 57.183 54.000 0.028 0.000 0.830 66 D CB -0.333 40.476 40.800 0.015 0.000 0.959 66 D HN -0.625 7.746 8.370 0.023 0.013 0.452 67 I N 0.073 120.658 120.570 0.025 0.000 2.226 67 I HA -0.516 nan 4.170 nan 0.000 0.245 67 I C 2.040 178.168 176.117 0.019 0.000 1.100 67 I CA 3.578 64.887 61.300 0.016 0.000 1.374 67 I CB 0.058 38.067 38.000 0.014 0.000 1.057 67 I HN -0.638 7.587 8.210 0.025 0.000 0.413 68 M N -1.373 118.263 119.600 0.061 0.000 2.132 68 M HA -0.224 nan 4.480 nan 0.000 0.263 68 M C 2.674 179.008 176.300 0.057 0.000 1.065 68 M CA 1.794 57.154 55.300 0.099 0.000 1.122 68 M CB -1.592 31.151 32.600 0.238 0.000 1.365 68 M HN -0.495 7.838 8.290 0.071 0.000 0.411 69 V N 0.364 120.358 119.914 0.134 0.000 2.343 69 V HA -0.524 nan 4.120 nan 0.000 0.247 69 V C 1.914 177.976 176.094 -0.053 0.000 1.051 69 V CA 4.882 67.229 62.300 0.078 0.000 1.036 69 V CB -1.276 30.626 31.823 0.131 0.000 0.654 69 V HN 0.675 8.957 8.190 0.153 0.000 0.451 70 N N -0.694 117.986 118.700 -0.033 0.000 2.120 70 N HA -0.307 nan 4.740 nan 0.000 0.188 70 N C 2.088 177.544 175.510 -0.090 0.000 1.024 70 N CA 2.852 55.872 53.050 -0.050 0.000 0.852 70 N CB -0.455 38.015 38.487 -0.028 0.000 1.003 70 N HN -0.390 7.989 8.380 -0.003 0.000 0.424 71 M N 0.981 120.517 119.600 -0.107 0.000 2.086 71 M HA -0.342 nan 4.480 nan 0.000 0.261 71 M C 1.973 178.150 176.300 -0.205 0.000 1.067 71 M CA 4.111 59.332 55.300 -0.133 0.000 1.116 71 M CB 0.185 32.714 32.600 -0.120 0.000 1.348 71 M HN -0.427 7.812 8.290 -0.084 0.000 0.407 72 I N -1.262 119.110 120.570 -0.330 0.000 2.286 72 I HA -0.430 nan 4.170 nan 0.000 0.245 72 I C 1.644 177.582 176.117 -0.299 0.000 1.104 72 I CA 1.992 63.025 61.300 -0.443 0.000 1.397 72 I CB -1.328 36.130 38.000 -0.905 0.000 1.072 72 I HN -0.419 7.580 8.210 -0.352 0.000 0.417 73 K N 0.930 121.199 120.400 -0.220 0.000 2.063 73 K HA -0.472 nan 4.320 nan 0.000 0.208 73 K C 2.037 178.570 176.600 -0.112 0.000 1.048 73 K CA 4.114 60.319 56.287 -0.136 0.000 0.928 73 K CB -0.281 32.169 32.500 -0.084 0.000 0.713 73 K HN 0.060 8.178 8.250 -0.221 0.000 0.442 74 D N -1.650 118.687 120.400 -0.105 0.000 2.149 74 D HA -0.181 nan 4.640 nan 0.000 0.201 74 D C 2.705 178.954 176.300 -0.085 0.000 0.972 74 D CA 3.424 57.376 54.000 -0.079 0.000 0.835 74 D CB -0.452 40.307 40.800 -0.067 0.000 0.966 74 D HN -0.435 7.866 8.370 -0.115 0.000 0.476 75 E N 0.369 120.499 120.200 -0.117 0.000 2.106 75 E HA -0.192 nan 4.350 nan 0.000 0.192 75 E C 2.931 179.465 176.600 -0.110 0.000 0.984 75 E CA 2.464 58.797 56.400 -0.111 0.000 0.806 75 E CB -0.165 29.450 29.700 -0.141 0.000 0.750 75 E HN -0.674 7.600 8.360 -0.143 0.000 0.458 76 L N -1.203 119.929 121.223 -0.152 0.000 2.093 76 L HA -0.272 nan 4.340 nan 0.000 0.208 76 L C 2.226 179.059 176.870 -0.062 0.000 1.085 76 L CA 3.064 57.819 54.840 -0.141 0.000 0.755 76 L CB -0.277 41.663 42.059 -0.199 0.000 0.904 76 L HN 0.486 8.606 8.230 -0.183 0.000 0.435 77 T N -1.426 113.094 114.554 -0.057 0.000 2.852 77 T HA -0.084 nan 4.350 nan 0.000 0.256 77 T C 1.263 175.951 174.700 -0.019 0.000 1.038 77 T CA 2.571 64.654 62.100 -0.029 0.000 1.141 77 T CB 0.210 69.061 68.868 -0.030 0.000 0.869 77 T HN -0.168 8.011 8.240 -0.076 0.016 0.439 78 N N -1.490 117.194 118.700 -0.027 0.000 2.254 78 N HA 0.079 nan 4.740 nan 0.000 0.190 78 N C -0.683 174.820 175.510 -0.013 0.000 1.107 78 N CA 0.152 53.191 53.050 -0.018 0.000 0.869 78 N CB 0.624 39.098 38.487 -0.022 0.000 0.983 78 N HN 0.142 8.386 8.380 -0.040 0.111 0.487 79 N N 2.518 121.209 118.700 -0.016 0.000 2.439 79 N HA 0.423 nan 4.740 nan 0.000 0.249 79 N C -0.865 174.654 175.510 0.015 0.000 1.003 79 N CA -3.147 49.901 53.050 -0.004 0.000 0.942 79 N CB 1.134 39.614 38.487 -0.013 0.000 1.115 79 N HN -0.553 7.812 8.380 -0.026 0.000 0.505 80 P HA -0.139 nan 4.420 nan 0.000 0.218 80 P C 0.400 177.727 177.300 0.044 0.000 1.149 80 P CA 1.963 65.080 63.100 0.028 0.000 0.817 80 P CB 0.270 31.982 31.700 0.021 0.000 0.785 81 A N -2.748 120.102 122.820 0.049 0.000 2.125 81 A HA -0.141 nan 4.320 nan 0.000 0.219 81 A C 2.082 179.727 177.584 0.103 0.000 1.156 81 A CA 2.356 54.435 52.037 0.070 0.000 0.671 81 A CB -0.749 18.295 19.000 0.072 0.000 0.794 81 A HN -0.315 8.044 8.150 0.040 -0.185 0.459 82 C N -3.399 115.964 119.300 0.105 0.000 2.539 82 C HA -0.029 nan 4.460 nan 0.000 0.271 82 C C 0.591 175.694 174.990 0.189 0.000 1.412 82 C CA 0.720 59.843 59.018 0.175 0.000 1.729 82 C CB -1.942 25.866 27.740 0.112 0.000 1.739 82 C HN -0.538 7.584 8.230 0.073 0.153 0.570 83 K N 0.019 120.489 120.400 0.116 0.000 2.228 83 K HA -0.085 nan 4.320 nan 0.000 0.202 83 K C 0.454 177.102 176.600 0.079 0.000 1.051 83 K CA 2.337 58.679 56.287 0.093 0.000 0.960 83 K CB 0.112 32.648 32.500 0.061 0.000 0.743 83 K HN -0.218 7.911 8.250 0.092 0.177 0.458 84 N N -2.525 116.224 118.700 0.082 0.000 2.459 84 N HA -0.054 nan 4.740 nan 0.000 0.181 84 N C -0.709 174.829 175.510 0.046 0.000 1.046 84 N CA 0.766 53.857 53.050 0.069 0.000 0.904 84 N CB 1.010 39.550 38.487 0.088 0.000 0.964 84 N HN -0.648 7.787 8.380 0.092 0.000 0.444 85 G N -3.558 105.270 108.800 0.048 0.000 2.357 85 G HA2 -0.130 nan 3.960 nan 0.000 0.643 85 G HA3 -0.130 nan 3.960 nan 0.000 0.643 85 G C -3.014 171.901 174.900 0.025 0.000 1.358 85 G CA -0.565 44.475 45.100 -0.099 0.000 0.986 85 G HN -0.767 7.420 8.290 0.114 0.171 0.620 86 F N -4.681 115.290 119.950 0.036 0.000 2.668 86 F HA 1.008 nan 4.527 nan 0.000 0.309 86 F C -2.432 173.399 175.800 0.053 0.000 1.117 86 F CA -2.548 55.483 58.000 0.052 0.000 0.951 86 F CB 3.140 42.165 39.000 0.042 0.000 1.323 86 F HN 0.215 8.052 8.300 -0.771 0.000 0.451 87 I N -0.219 120.565 120.570 0.356 0.000 2.390 87 I HA 0.450 nan 4.170 nan 0.000 0.283 87 I C -1.376 174.942 176.117 0.334 0.000 1.016 87 I CA -1.026 60.446 61.300 0.287 0.000 1.151 87 I CB 1.283 39.420 38.000 0.229 0.000 1.293 87 I HN 0.950 9.378 8.210 0.364 0.000 0.458 88 L N 8.048 129.465 121.223 0.324 0.000 2.290 88 L HA 0.273 nan 4.340 nan 0.000 0.284 88 L C -1.714 175.294 176.870 0.230 0.000 1.078 88 L CA -0.074 54.916 54.840 0.250 0.000 0.815 88 L CB 0.626 42.848 42.059 0.273 0.000 1.162 88 L HN 0.690 9.130 8.230 0.350 0.000 0.435 89 D N 3.293 123.816 120.400 0.206 0.000 2.421 89 D HA 0.304 nan 4.640 nan 0.000 0.254 89 D C -0.229 176.170 176.300 0.165 0.000 1.238 89 D CA -0.982 53.140 54.000 0.203 0.000 0.919 89 D CB 1.202 42.184 40.800 0.303 0.000 1.152 89 D HN 0.397 8.864 8.370 0.161 0.000 0.552 90 G N 4.303 113.203 108.800 0.167 0.000 2.176 90 G HA2 -0.395 nan 3.960 nan 0.000 0.232 90 G HA3 -0.395 nan 3.960 nan 0.000 0.232 90 G C -2.629 172.384 174.900 0.189 0.000 0.986 90 G CA 0.620 45.810 45.100 0.151 0.000 0.643 90 G HN -0.149 8.241 8.290 0.167 0.000 0.522 91 F N 0.041 120.027 119.950 0.060 0.000 2.561 91 F HA 0.517 nan 4.527 nan 0.000 0.313 91 F C -3.157 172.690 175.800 0.078 0.000 1.126 91 F CA -3.631 54.397 58.000 0.046 0.000 0.918 91 F CB 3.498 42.504 39.000 0.010 0.000 1.199 91 F HN -0.613 7.778 8.300 0.282 0.078 0.444 92 P HA 0.209 nan 4.420 nan 0.000 0.276 92 P C -1.873 175.211 177.300 -0.360 0.000 1.244 92 P CA -0.558 62.010 63.100 -0.886 0.000 0.801 92 P CB 1.241 32.536 31.700 -0.675 0.000 1.006 93 R N -0.964 119.323 120.500 -0.355 0.000 2.487 93 R HA 0.205 nan 4.340 nan 0.000 0.272 93 R C -0.836 175.367 176.300 -0.161 0.000 0.928 93 R CA -0.050 55.961 56.100 -0.150 0.000 1.077 93 R CB 2.251 32.515 30.300 -0.060 0.000 1.265 93 R HN 0.255 8.511 8.270 -0.516 -0.296 0.537 94 T N -7.755 106.661 114.554 -0.229 0.000 2.864 94 T HA 0.301 nan 4.350 nan 0.000 0.299 94 T C -0.063 174.477 174.700 -0.266 0.000 1.166 94 T CA -2.320 59.659 62.100 -0.201 0.000 1.007 94 T CB 3.564 72.343 68.868 -0.148 0.000 1.219 94 T HN -0.944 7.106 8.240 -0.316 0.000 0.506 95 I N 0.676 121.099 120.570 -0.244 0.000 2.163 95 I HA -0.211 nan 4.170 nan 0.000 0.243 95 I C -0.470 175.472 176.117 -0.291 0.000 1.085 95 I CA 3.992 65.106 61.300 -0.309 0.000 1.347 95 I CB -3.069 34.800 38.000 -0.219 0.000 1.044 95 I HN 0.797 8.890 8.210 -0.194 0.000 0.408 96 P HA -0.239 nan 4.420 nan 0.000 0.215 96 P C 1.824 179.036 177.300 -0.148 0.000 1.153 96 P CA 3.183 66.201 63.100 -0.137 0.000 0.853 96 P CB -0.446 31.203 31.700 -0.085 0.000 0.788 97 Q N -2.374 117.304 119.800 -0.202 0.000 2.124 97 Q HA -0.346 nan 4.340 nan 0.000 0.202 97 Q C 2.409 178.225 176.000 -0.306 0.000 0.977 97 Q CA 3.118 58.765 55.803 -0.260 0.000 0.850 97 Q CB -0.343 28.081 28.738 -0.524 0.000 0.901 97 Q HN -0.482 7.661 8.270 -0.211 0.000 0.429 98 A N -0.185 122.395 122.820 -0.399 0.000 1.898 98 A HA -0.295 nan 4.320 nan 0.000 0.216 98 A C 2.158 179.530 177.584 -0.353 0.000 1.181 98 A CA 3.198 54.958 52.037 -0.462 0.000 0.620 98 A CB -0.901 17.569 19.000 -0.882 0.000 0.819 98 A HN -0.071 7.742 8.150 -0.417 0.087 0.442 99 E N -1.313 118.694 120.200 -0.322 0.000 2.072 99 E HA -0.389 nan 4.350 nan 0.000 0.191 99 E C 2.674 179.287 176.600 0.022 0.000 0.985 99 E CA 3.212 59.561 56.400 -0.085 0.000 0.801 99 E CB -0.110 29.553 29.700 -0.061 0.000 0.750 99 E HN 0.071 8.211 8.360 -0.366 0.000 0.452 100 K N -0.698 119.707 120.400 0.008 0.000 2.097 100 K HA -0.277 nan 4.320 nan 0.000 0.206 100 K C 2.490 179.155 176.600 0.109 0.000 1.049 100 K CA 3.087 59.411 56.287 0.061 0.000 0.933 100 K CB -0.142 32.399 32.500 0.067 0.000 0.717 100 K HN -0.280 7.946 8.250 -0.039 0.000 0.442 101 L N 0.025 121.335 121.223 0.145 0.000 2.017 101 L HA -0.367 nan 4.340 nan 0.000 0.208 101 L C 1.068 178.049 176.870 0.185 0.000 1.073 101 L CA 3.145 58.110 54.840 0.208 0.000 0.745 101 L CB -0.428 41.811 42.059 0.299 0.000 0.894 101 L HN -0.275 8.013 8.230 0.097 0.000 0.432 102 D N -1.712 118.808 120.400 0.201 0.000 2.116 102 D HA -0.461 nan 4.640 nan 0.000 0.193 102 D C 2.065 178.461 176.300 0.160 0.000 0.998 102 D CA 3.599 57.738 54.000 0.230 0.000 0.836 102 D CB -0.074 40.915 40.800 0.315 0.000 0.951 102 D HN -0.297 8.177 8.370 0.174 0.000 0.449 103 Q N -0.720 119.156 119.800 0.126 0.000 2.046 103 Q HA -0.258 nan 4.340 nan 0.000 0.200 103 Q C 2.351 178.400 176.000 0.082 0.000 0.975 103 Q CA 2.532 58.390 55.803 0.092 0.000 0.836 103 Q CB -0.316 28.466 28.738 0.073 0.000 0.896 103 Q HN -0.538 7.807 8.270 0.125 0.000 0.428 104 M N -0.172 119.476 119.600 0.081 0.000 2.082 104 M HA -0.458 nan 4.480 nan 0.000 0.258 104 M C 2.580 178.923 176.300 0.072 0.000 1.069 104 M CA 4.381 59.718 55.300 0.062 0.000 1.102 104 M CB 0.046 32.675 32.600 0.048 0.000 1.336 104 M HN -0.208 8.136 8.290 0.090 0.000 0.404 105 L N -2.961 118.324 121.223 0.103 0.000 2.156 105 L HA -0.359 nan 4.340 nan 0.000 0.208 105 L C 1.763 178.696 176.870 0.104 0.000 1.095 105 L CA 2.454 57.369 54.840 0.124 0.000 0.770 105 L CB -0.794 41.373 42.059 0.179 0.000 0.914 105 L HN -0.023 8.279 8.230 0.120 0.000 0.439 106 K N 0.170 120.628 120.400 0.096 0.000 2.063 106 K HA -0.351 nan 4.320 nan 0.000 0.208 106 K C 2.584 179.220 176.600 0.060 0.000 1.048 106 K CA 3.265 59.598 56.287 0.076 0.000 0.928 106 K CB -0.321 32.224 32.500 0.074 0.000 0.713 106 K HN -0.362 7.952 8.250 0.106 0.000 0.442 107 E N -2.062 118.172 120.200 0.056 0.000 2.208 107 E HA -0.175 nan 4.350 nan 0.000 0.193 107 E C 1.504 178.130 176.600 0.043 0.000 0.988 107 E CA 2.179 58.605 56.400 0.044 0.000 0.828 107 E CB 0.083 29.806 29.700 0.038 0.000 0.763 107 E HN -0.494 7.903 8.360 0.062 0.000 0.478 108 Q N -2.077 117.754 119.800 0.052 0.000 2.424 108 Q HA 0.007 nan 4.340 nan 0.000 0.204 108 Q C 0.716 176.751 176.000 0.057 0.000 0.933 108 Q CA 0.117 55.953 55.803 0.054 0.000 0.929 108 Q CB 0.878 29.654 28.738 0.064 0.000 1.037 108 Q HN -0.588 7.600 8.270 0.061 0.119 0.511 109 G N -0.427 108.408 108.800 0.059 0.000 2.176 109 G HA2 -0.360 nan 3.960 nan 0.000 0.252 109 G HA3 -0.360 nan 3.960 nan 0.000 0.252 109 G C -0.904 174.031 174.900 0.059 0.000 1.024 109 G CA 0.297 45.428 45.100 0.053 0.000 0.755 109 G HN -0.336 7.826 8.290 0.062 0.165 0.507 110 T N -1.708 112.897 114.554 0.085 0.000 3.317 110 T HA 0.489 nan 4.350 nan 0.000 0.361 110 T C -1.777 172.995 174.700 0.120 0.000 1.499 110 T CA -3.266 58.890 62.100 0.094 0.000 1.529 110 T CB 0.758 69.707 68.868 0.136 0.000 0.997 110 T HN -0.532 7.740 8.240 0.097 0.027 0.624 111 P HA 0.065 nan 4.420 nan 0.000 0.274 111 P C -0.848 176.495 177.300 0.071 0.000 1.231 111 P CA -0.978 62.181 63.100 0.098 0.000 0.790 111 P CB 0.869 32.611 31.700 0.070 0.000 0.951 112 L N 0.879 122.164 121.223 0.104 0.000 2.485 112 L HA -0.215 nan 4.340 nan 0.000 0.275 112 L C 0.476 177.331 176.870 -0.025 0.000 1.207 112 L CA 1.259 56.124 54.840 0.042 0.000 0.855 112 L CB -0.021 42.078 42.059 0.066 0.000 1.114 112 L HN 0.146 8.468 8.230 0.155 0.000 0.485 113 E N 1.945 122.090 120.200 -0.092 0.000 2.201 113 E HA -0.004 nan 4.350 nan 0.000 0.193 113 E C -0.712 175.828 176.600 -0.100 0.000 0.957 113 E CA 1.267 57.607 56.400 -0.100 0.000 0.858 113 E CB 1.037 30.648 29.700 -0.149 0.000 0.816 113 E HN 0.531 8.811 8.360 -0.134 0.000 0.475 114 K N -2.266 118.057 120.400 -0.129 0.000 2.523 114 K HA 0.199 nan 4.320 nan 0.000 0.257 114 K C -2.575 173.924 176.600 -0.169 0.000 0.932 114 K CA -0.840 55.367 56.287 -0.134 0.000 0.812 114 K CB 3.472 35.884 32.500 -0.147 0.000 1.326 114 K HN -0.852 7.315 8.250 -0.139 0.000 0.433 115 A N 5.577 128.290 122.820 -0.178 0.000 2.323 115 A HA 0.745 nan 4.320 nan 0.000 0.305 115 A C -1.772 175.746 177.584 -0.110 0.000 1.275 115 A CA -1.396 50.525 52.037 -0.194 0.000 0.804 115 A CB 1.783 20.546 19.000 -0.396 0.000 1.152 115 A HN 0.890 8.857 8.150 -0.124 0.109 0.487 116 I N 5.117 125.633 120.570 -0.090 0.000 2.312 116 I HA 0.281 nan 4.170 nan 0.000 0.291 116 I C -1.589 174.511 176.117 -0.028 0.000 1.031 116 I CA -1.338 59.890 61.300 -0.121 0.000 1.293 116 I CB 0.133 38.087 38.000 -0.077 0.000 1.403 116 I HN 0.585 8.758 8.210 -0.063 0.000 0.484 117 E N 8.499 128.665 120.200 -0.057 0.000 2.167 117 E HA 0.451 nan 4.350 nan 0.000 0.284 117 E C -1.491 175.154 176.600 0.075 0.000 1.016 117 E CA -1.678 54.798 56.400 0.127 0.000 0.817 117 E CB 1.853 31.785 29.700 0.386 0.000 1.080 117 E HN 0.569 8.761 8.360 -0.279 0.000 0.397 118 L N 7.597 128.874 121.223 0.091 0.000 2.282 118 L HA 0.141 nan 4.340 nan 0.000 0.287 118 L C -0.863 176.054 176.870 0.079 0.000 1.075 118 L CA -0.757 54.118 54.840 0.059 0.000 0.839 118 L CB -0.745 41.338 42.059 0.040 0.000 1.219 118 L HN 0.595 8.893 8.230 0.113 0.000 0.434 119 K N 5.437 125.889 120.400 0.087 0.000 2.227 119 K HA 0.209 nan 4.320 nan 0.000 0.280 119 K C -1.850 174.790 176.600 0.067 0.000 1.041 119 K CA -0.379 55.973 56.287 0.109 0.000 0.905 119 K CB 1.007 33.590 32.500 0.139 0.000 1.068 119 K HN 0.429 8.721 8.250 0.069 0.000 0.470 120 V N 2.520 122.472 119.914 0.064 0.000 2.950 120 V HA 0.088 nan 4.120 nan 0.000 0.295 120 V C -2.054 174.073 176.094 0.056 0.000 1.297 120 V CA -0.693 61.631 62.300 0.039 0.000 0.962 120 V CB 2.265 34.094 31.823 0.010 0.000 1.081 120 V HN 0.251 8.492 8.190 0.085 0.000 0.432 121 D N 4.638 125.068 120.400 0.050 0.000 2.382 121 D HA 0.043 nan 4.640 nan 0.000 0.245 121 D C 0.853 177.193 176.300 0.066 0.000 1.120 121 D CA 0.635 54.673 54.000 0.063 0.000 0.890 121 D CB 1.613 42.439 40.800 0.044 0.000 1.201 121 D HN 0.028 8.419 8.370 0.035 0.000 0.433 122 D N 4.362 124.820 120.400 0.096 0.000 2.123 122 D HA -0.312 nan 4.640 nan 0.000 0.196 122 D C 1.419 177.762 176.300 0.072 0.000 0.992 122 D CA 3.343 57.405 54.000 0.103 0.000 0.833 122 D CB 0.188 41.080 40.800 0.153 0.000 0.954 122 D HN 0.348 8.784 8.370 0.110 0.000 0.455 123 E N -0.665 119.572 120.200 0.061 0.000 2.118 123 E HA -0.317 nan 4.350 nan 0.000 0.195 123 E C 2.232 178.866 176.600 0.057 0.000 0.992 123 E CA 2.504 58.937 56.400 0.054 0.000 0.804 123 E CB -0.037 29.688 29.700 0.043 0.000 0.741 123 E HN -0.658 7.880 8.360 0.059 -0.143 0.458 124 L N -2.576 118.676 121.223 0.047 0.000 2.156 124 L HA -0.221 nan 4.340 nan 0.000 0.208 124 L C 1.682 178.595 176.870 0.072 0.000 1.095 124 L CA 2.656 57.523 54.840 0.045 0.000 0.770 124 L CB 0.021 42.083 42.059 0.005 0.000 0.914 124 L HN -0.597 7.644 8.230 0.041 0.013 0.439 125 L N -1.947 119.311 121.223 0.060 0.000 2.201 125 L HA -0.366 nan 4.340 nan 0.000 0.212 125 L C 1.845 178.765 176.870 0.083 0.000 1.105 125 L CA 2.791 57.666 54.840 0.059 0.000 0.775 125 L CB -0.774 41.300 42.059 0.025 0.000 0.913 125 L HN -0.625 7.484 8.230 0.053 0.153 0.440 126 V N -0.538 119.426 119.914 0.083 0.000 2.295 126 V HA -0.471 nan 4.120 nan 0.000 0.246 126 V C 1.714 177.875 176.094 0.111 0.000 1.049 126 V CA 4.633 66.982 62.300 0.083 0.000 1.024 126 V CB -1.395 30.470 31.823 0.070 0.000 0.648 126 V HN -0.510 7.704 8.190 0.076 0.022 0.447 127 A N -1.608 121.302 122.820 0.151 0.000 1.933 127 A HA -0.274 nan 4.320 nan 0.000 0.218 127 A C 2.498 180.255 177.584 0.288 0.000 1.175 127 A CA 3.116 55.277 52.037 0.205 0.000 0.628 127 A CB -0.811 18.372 19.000 0.306 0.000 0.814 127 A HN -0.185 8.050 8.150 0.143 0.000 0.444 128 R N -1.767 118.913 120.500 0.299 0.000 2.081 128 R HA -0.297 nan 4.340 nan 0.000 0.235 128 R C 2.112 178.581 176.300 0.282 0.000 1.131 128 R CA 3.072 59.362 56.100 0.317 0.000 0.960 128 R CB -0.002 30.423 30.300 0.207 0.000 0.856 128 R HN -0.818 7.599 8.270 0.246 0.000 0.436 129 I N -2.942 117.723 120.570 0.158 0.000 2.286 129 I HA -0.185 nan 4.170 nan 0.000 0.245 129 I C 2.586 178.732 176.117 0.049 0.000 1.104 129 I CA 1.939 63.293 61.300 0.090 0.000 1.397 129 I CB -0.790 37.246 38.000 0.059 0.000 1.072 129 I HN -0.168 8.127 8.210 0.141 0.000 0.417 130 T N 2.061 116.645 114.554 0.049 0.000 2.833 130 T HA -0.197 nan 4.350 nan 0.000 0.269 130 T C 1.567 176.210 174.700 -0.095 0.000 1.054 130 T CA 4.902 66.999 62.100 -0.005 0.000 1.135 130 T CB -0.192 68.684 68.868 0.012 0.000 0.869 130 T HN 0.179 8.469 8.240 0.083 0.000 0.466 131 G N -0.936 107.753 108.800 -0.186 0.000 3.189 131 G HA2 0.141 nan 3.960 nan 0.000 0.225 131 G HA3 0.141 nan 3.960 nan 0.000 0.225 131 G C -1.771 172.724 174.900 -0.675 0.000 1.159 131 G CA -0.836 43.886 45.100 -0.629 0.000 0.763 131 G HN -0.503 7.771 8.290 0.002 0.017 0.549 132 R N 1.119 121.466 120.500 -0.255 0.000 2.438 132 R HA 0.234 nan 4.340 nan 0.000 0.287 132 R C -1.200 175.068 176.300 -0.054 0.000 1.077 132 R CA 0.699 56.746 56.100 -0.087 0.000 1.034 132 R CB 0.682 31.005 30.300 0.039 0.000 0.993 132 R HN -0.712 7.313 8.270 -0.132 0.166 0.459 133 L N 6.048 127.281 121.223 0.016 0.000 2.385 133 L HA 0.654 nan 4.340 nan 0.000 0.273 133 L C -1.570 175.389 176.870 0.149 0.000 0.990 133 L CA -1.441 53.430 54.840 0.051 0.000 0.821 133 L CB 3.454 45.526 42.059 0.021 0.000 1.279 133 L HN 0.142 8.407 8.230 0.058 0.000 0.412 134 I N -2.753 117.888 120.570 0.117 0.000 2.648 134 I HA 0.737 nan 4.170 nan 0.000 0.304 134 I C -1.971 174.252 176.117 0.177 0.000 1.009 134 I CA -2.579 58.816 61.300 0.159 0.000 1.114 134 I CB 3.434 41.489 38.000 0.092 0.000 1.293 134 I HN 0.909 9.159 8.210 0.067 0.000 0.449 135 H N 6.041 125.197 119.070 0.144 0.000 2.820 135 H HA 0.425 nan 4.556 nan 0.000 0.278 135 H C -1.165 174.202 175.328 0.065 0.000 1.142 135 H CA -1.832 54.282 56.048 0.109 0.000 1.346 135 H CB 1.214 31.071 29.762 0.159 0.000 1.438 135 H HN 0.669 9.038 8.280 0.340 0.115 0.473 136 P HA -0.063 nan 4.420 nan 0.000 0.226 136 P C -0.753 176.471 177.300 -0.127 0.000 1.153 136 P CA 1.426 64.449 63.100 -0.129 0.000 0.777 136 P CB -0.072 31.555 31.700 -0.122 0.000 0.794 137 A N -3.558 119.106 122.820 -0.259 0.000 2.278 137 A HA 0.022 nan 4.320 nan 0.000 0.212 137 A C 0.107 177.753 177.584 0.104 0.000 1.213 137 A CA 0.339 52.328 52.037 -0.079 0.000 0.840 137 A CB 0.180 19.127 19.000 -0.089 0.000 0.866 137 A HN -0.026 7.680 8.150 -0.642 0.059 0.489 138 S N -1.581 114.217 115.700 0.164 0.000 3.369 138 S HA 0.069 nan 4.470 nan 0.000 0.251 138 S C 0.469 175.141 174.600 0.120 0.000 1.093 138 S CA 0.851 59.151 58.200 0.166 0.000 0.952 138 S CB 2.589 65.923 63.200 0.223 0.000 0.965 138 S HN 0.012 8.318 8.310 0.123 0.079 0.436 139 G N 2.389 111.269 108.800 0.135 0.000 2.296 139 G HA2 -0.217 nan 3.960 nan 0.000 0.188 139 G HA3 -0.217 nan 3.960 nan 0.000 0.188 139 G C -0.804 174.147 174.900 0.085 0.000 1.000 139 G CA -0.310 44.848 45.100 0.097 0.000 0.672 139 G HN 0.030 8.434 8.290 0.191 0.000 0.483 140 R N 2.089 122.644 120.500 0.092 0.000 2.912 140 R HA -0.297 nan 4.340 nan 0.000 0.308 140 R C -0.947 175.357 176.300 0.007 0.000 0.787 140 R CA 1.006 57.108 56.100 0.003 0.000 1.117 140 R CB 0.302 30.635 30.300 0.054 0.000 0.893 140 R HN -0.157 8.124 8.270 0.122 0.062 0.401 141 S N 4.275 119.915 115.700 -0.101 0.000 2.462 141 S HA 0.671 nan 4.470 nan 0.000 0.294 141 S C -0.741 173.757 174.600 -0.171 0.000 1.144 141 S CA -0.856 57.327 58.200 -0.027 0.000 1.088 141 S CB 1.334 64.544 63.200 0.016 0.000 1.009 141 S HN -0.108 8.122 8.310 -0.133 0.000 0.484 142 Y N 1.706 122.036 120.300 0.050 0.000 2.650 142 Y HA 0.384 nan 4.550 nan 0.000 0.331 142 Y C -0.859 175.086 175.900 0.076 0.000 1.082 142 Y CA -1.315 56.820 58.100 0.057 0.000 1.171 142 Y CB 3.645 42.122 38.460 0.028 0.000 1.326 142 Y HN 0.888 9.258 8.280 0.329 0.107 0.513 143 H N 0.080 119.255 119.070 0.175 0.000 2.782 143 H HA 0.317 nan 4.556 nan 0.000 0.347 143 H C 0.508 175.831 175.328 -0.008 0.000 1.038 143 H CA -0.885 55.191 56.048 0.046 0.000 1.255 143 H CB 3.094 32.877 29.762 0.035 0.000 1.623 143 H HN 0.398 8.767 8.280 0.344 0.117 0.525 144 K N 7.020 127.205 120.400 -0.358 0.000 2.032 144 K HA -0.393 nan 4.320 nan 0.000 0.218 144 K C 0.959 177.541 176.600 -0.029 0.000 1.054 144 K CA 3.789 59.966 56.287 -0.184 0.000 0.941 144 K CB 0.018 32.359 32.500 -0.264 0.000 0.720 144 K HN 0.535 8.389 8.250 -0.659 0.000 0.449 145 I N -3.723 116.856 120.570 0.017 0.000 2.364 145 I HA -0.190 nan 4.170 nan 0.000 0.241 145 I C 1.590 177.843 176.117 0.227 0.000 1.082 145 I CA 2.059 63.391 61.300 0.053 0.000 1.401 145 I CB -0.224 37.699 38.000 -0.129 0.000 1.126 145 I HN -0.842 7.328 8.210 -0.067 0.000 0.429 146 F N -1.817 118.291 119.950 0.264 0.000 2.456 146 F HA -0.095 nan 4.527 nan 0.000 0.298 146 F C 0.629 176.470 175.800 0.068 0.000 1.104 146 F CA 0.553 58.562 58.000 0.014 0.000 1.435 146 F CB 0.037 38.869 39.000 -0.280 0.000 1.078 146 F HN -0.349 8.072 8.300 0.202 0.000 0.546 147 N N -2.437 116.448 118.700 0.308 0.000 2.679 147 N HA 0.350 nan 4.740 nan 0.000 0.240 147 N C -3.015 172.643 175.510 0.246 0.000 1.537 147 N CA -1.939 51.249 53.050 0.230 0.000 0.793 147 N CB 0.623 39.234 38.487 0.207 0.000 1.391 147 N HN -0.464 8.070 8.380 0.335 0.047 0.524 148 P HA 0.294 nan 4.420 nan 0.000 0.275 148 P C -2.241 175.150 177.300 0.151 0.000 1.227 148 P CA -1.822 61.362 63.100 0.140 0.000 0.781 148 P CB -0.396 31.352 31.700 0.080 0.000 0.906 149 P HA -0.057 nan 4.420 nan 0.000 0.262 149 P C -0.903 176.358 177.300 -0.065 0.000 1.199 149 P CA -0.360 62.635 63.100 -0.175 0.000 0.763 149 P CB 0.247 31.701 31.700 -0.410 0.000 0.790 150 K N 2.384 122.769 120.400 -0.026 0.000 2.002 150 K HA -0.231 nan 4.320 nan 0.000 0.209 150 K C 0.708 177.287 176.600 -0.035 0.000 1.048 150 K CA 2.249 58.529 56.287 -0.013 0.000 0.930 150 K CB 0.376 32.879 32.500 0.006 0.000 0.714 150 K HN 0.119 8.773 8.250 -0.000 -0.404 0.438 151 E N 0.316 120.483 120.200 -0.056 0.000 2.052 151 E HA 0.056 nan 4.350 nan 0.000 0.283 151 E C -0.919 175.625 176.600 -0.092 0.000 1.071 151 E CA -1.478 54.885 56.400 -0.061 0.000 0.851 151 E CB -0.026 29.642 29.700 -0.053 0.000 1.066 151 E HN -0.662 7.843 8.360 -0.058 -0.180 0.396 152 D N 6.698 127.053 120.400 -0.075 0.000 2.493 152 D HA -0.183 nan 4.640 nan 0.000 0.240 152 D C 0.048 176.289 176.300 -0.098 0.000 1.142 152 D CA 1.822 55.770 54.000 -0.086 0.000 0.872 152 D CB 0.266 41.031 40.800 -0.058 0.000 1.173 152 D HN 0.229 8.566 8.370 -0.055 0.000 0.467 153 M N -3.824 115.701 119.600 -0.125 0.000 2.811 153 M HA -0.446 nan 4.480 nan 0.000 0.183 153 M C -1.187 175.043 176.300 -0.116 0.000 0.618 153 M CA 1.488 56.718 55.300 -0.115 0.000 0.633 153 M CB -1.358 31.198 32.600 -0.073 0.000 2.305 153 M HN 0.407 8.613 8.290 -0.139 0.000 0.472 154 K N -1.910 118.394 120.400 -0.160 0.000 2.426 154 K HA 0.424 nan 4.320 nan 0.000 0.251 154 K C -1.646 174.822 176.600 -0.220 0.000 0.941 154 K CA -1.691 54.522 56.287 -0.124 0.000 0.808 154 K CB 2.673 35.126 32.500 -0.078 0.000 1.265 154 K HN -0.549 7.525 8.250 -0.194 0.060 0.432 155 D N 3.475 123.801 120.400 -0.123 0.000 2.363 155 D HA -0.208 nan 4.640 nan 0.000 0.263 155 D C 0.515 176.755 176.300 -0.099 0.000 1.258 155 D CA 1.185 55.096 54.000 -0.149 0.000 0.907 155 D CB 1.032 41.705 40.800 -0.213 0.000 1.107 155 D HN 0.708 8.956 8.370 -0.007 0.118 0.495 156 D N 6.772 127.129 120.400 -0.073 0.000 2.203 156 D HA -0.301 nan 4.640 nan 0.000 0.199 156 D C 0.596 176.896 176.300 -0.001 0.000 0.997 156 D CA 2.884 56.876 54.000 -0.012 0.000 0.863 156 D CB -0.108 40.731 40.800 0.066 0.000 0.928 156 D HN 0.173 8.462 8.370 -0.136 0.000 0.458 157 V N -3.831 116.083 119.914 -0.001 0.000 3.661 157 V HA 0.099 nan 4.120 nan 0.000 0.271 157 V C -0.113 175.955 176.094 -0.043 0.000 1.315 157 V CA 0.977 63.266 62.300 -0.018 0.000 1.072 157 V CB 1.587 33.401 31.823 -0.014 0.000 0.830 157 V HN -0.458 7.864 8.190 0.014 -0.124 0.443 158 T N -1.186 113.324 114.554 -0.073 0.000 3.144 158 T HA 0.291 nan 4.350 nan 0.000 0.290 158 T C 1.181 175.865 174.700 -0.026 0.000 0.966 158 T CA -0.253 61.805 62.100 -0.069 0.000 0.907 158 T CB 1.455 70.237 68.868 -0.144 0.000 1.152 158 T HN -0.360 7.806 8.240 -0.085 0.023 0.532 159 G N 2.978 111.762 108.800 -0.027 0.000 2.562 159 G HA2 -0.484 nan 3.960 nan 0.000 0.241 159 G HA3 -0.484 nan 3.960 nan 0.000 0.241 159 G C -0.216 174.699 174.900 0.025 0.000 1.120 159 G CA 1.096 46.194 45.100 -0.004 0.000 0.673 159 G HN 0.559 8.823 8.290 -0.044 0.000 0.519 160 E N 1.955 122.209 120.200 0.091 0.000 2.422 160 E HA -0.096 nan 4.350 nan 0.000 0.260 160 E C -0.925 175.754 176.600 0.132 0.000 1.108 160 E CA -0.389 56.100 56.400 0.148 0.000 0.943 160 E CB 0.630 30.514 29.700 0.307 0.000 0.961 160 E HN -0.291 8.007 8.360 0.094 0.118 0.443 161 A N 1.644 124.499 122.820 0.059 0.000 2.425 161 A HA 0.200 nan 4.320 nan 0.000 0.249 161 A C -0.633 176.966 177.584 0.026 0.000 1.084 161 A CA 0.255 52.303 52.037 0.018 0.000 0.781 161 A CB 0.448 19.441 19.000 -0.012 0.000 1.019 161 A HN 0.281 8.453 8.150 0.037 0.000 0.490 162 L N 2.002 123.227 121.223 0.004 0.000 2.357 162 L HA 0.435 nan 4.340 nan 0.000 0.273 162 L C -0.229 176.632 176.870 -0.015 0.000 1.080 162 L CA -0.380 54.468 54.840 0.013 0.000 0.803 162 L CB 1.261 43.307 42.059 -0.023 0.000 1.174 162 L HN 0.135 8.234 8.230 -0.029 0.114 0.443 163 V N -1.440 118.469 119.914 -0.008 0.000 3.113 163 V HA 0.600 nan 4.120 nan 0.000 0.316 163 V C -2.353 173.736 176.094 -0.008 0.000 1.125 163 V CA -3.151 59.139 62.300 -0.018 0.000 1.026 163 V CB 3.675 35.481 31.823 -0.028 0.000 1.080 163 V HN 0.919 9.114 8.190 0.009 0.000 0.444 164 Q N -0.301 119.489 119.800 -0.015 0.000 2.241 164 Q HA 0.279 nan 4.340 nan 0.000 0.254 164 Q C -0.742 175.254 176.000 -0.006 0.000 0.917 164 Q CA -0.976 54.820 55.803 -0.013 0.000 0.919 164 Q CB 2.043 30.768 28.738 -0.022 0.000 1.237 164 Q HN 0.217 8.475 8.270 -0.020 0.000 0.434 165 R N 6.277 126.778 120.500 0.002 0.000 2.543 165 R HA 0.017 nan 4.340 nan 0.000 0.277 165 R C 1.935 178.236 176.300 0.002 0.000 1.074 165 R CA 0.390 56.492 56.100 0.004 0.000 1.076 165 R CB 0.679 30.987 30.300 0.013 0.000 0.993 165 R HN 0.633 8.906 8.270 0.005 0.000 0.459 166 S N 4.915 120.616 115.700 0.001 0.000 2.447 166 S HA -0.214 nan 4.470 nan 0.000 0.233 166 S C 0.024 174.627 174.600 0.004 0.000 1.006 166 S CA 2.568 60.769 58.200 0.000 0.000 0.957 166 S CB -0.279 62.921 63.200 -0.001 0.000 0.773 166 S HN 0.584 8.894 8.310 0.001 0.000 0.507 167 D N -3.447 116.958 120.400 0.008 0.000 2.340 167 D HA 0.057 nan 4.640 nan 0.000 0.217 167 D C -0.539 175.768 176.300 0.012 0.000 1.081 167 D CA -0.461 53.545 54.000 0.011 0.000 0.842 167 D CB -0.273 40.535 40.800 0.014 0.000 0.934 167 D HN -0.249 8.092 8.370 0.008 0.034 0.511 168 D N 1.953 122.359 120.400 0.010 0.000 2.741 168 D HA 0.115 nan 4.640 nan 0.000 0.233 168 D C -1.449 174.855 176.300 0.007 0.000 1.160 168 D CA -0.323 53.684 54.000 0.011 0.000 1.003 168 D CB -1.512 39.294 40.800 0.010 0.000 1.064 168 D HN -0.455 7.742 8.370 0.008 0.177 0.503 169 N N -1.847 116.860 118.700 0.010 0.000 2.455 169 N HA 0.156 nan 4.740 nan 0.000 0.278 169 N C -0.131 175.388 175.510 0.015 0.000 1.291 169 N CA -0.973 52.083 53.050 0.009 0.000 0.780 169 N CB 1.978 40.468 38.487 0.006 0.000 1.520 169 N HN -0.715 7.610 8.380 0.012 0.062 0.486 170 A N -0.518 122.312 122.820 0.016 0.000 1.948 170 A HA -0.320 nan 4.320 nan 0.000 0.220 170 A C 2.429 180.026 177.584 0.022 0.000 1.177 170 A CA 3.059 55.109 52.037 0.022 0.000 0.636 170 A CB -0.558 18.454 19.000 0.021 0.000 0.815 170 A HN 0.648 8.806 8.150 0.013 0.000 0.449 171 D N 0.289 120.700 120.400 0.018 0.000 2.078 171 D HA -0.248 nan 4.640 nan 0.000 0.193 171 D C 1.975 178.287 176.300 0.021 0.000 0.990 171 D CA 2.861 56.872 54.000 0.018 0.000 0.827 171 D CB -0.504 40.305 40.800 0.014 0.000 0.975 171 D HN -0.532 7.901 8.370 0.015 -0.054 0.451 172 A N -0.551 122.280 122.820 0.018 0.000 1.940 172 A HA -0.207 nan 4.320 nan 0.000 0.219 172 A C 2.189 179.787 177.584 0.024 0.000 1.176 172 A CA 2.900 54.949 52.037 0.019 0.000 0.631 172 A CB -0.376 18.634 19.000 0.016 0.000 0.814 172 A HN 0.054 8.600 8.150 0.016 -0.387 0.446 173 L N -1.846 119.391 121.223 0.024 0.000 2.083 173 L HA -0.326 nan 4.340 nan 0.000 0.209 173 L C 1.718 178.609 176.870 0.035 0.000 1.083 173 L CA 2.985 57.841 54.840 0.027 0.000 0.752 173 L CB -0.366 41.710 42.059 0.029 0.000 0.899 173 L HN 0.448 8.573 8.230 0.022 0.118 0.433 174 K N -1.426 118.997 120.400 0.038 0.000 2.057 174 K HA -0.436 nan 4.320 nan 0.000 0.207 174 K C 2.509 179.140 176.600 0.051 0.000 1.049 174 K CA 3.908 60.223 56.287 0.047 0.000 0.931 174 K CB -0.422 32.103 32.500 0.041 0.000 0.714 174 K HN -0.235 8.035 8.250 0.033 0.000 0.440 175 K N -1.157 119.267 120.400 0.040 0.000 2.103 175 K HA -0.271 nan 4.320 nan 0.000 0.204 175 K C 2.604 179.229 176.600 0.042 0.000 1.052 175 K CA 3.187 59.497 56.287 0.039 0.000 0.945 175 K CB -0.143 32.375 32.500 0.030 0.000 0.722 175 K HN -0.660 7.611 8.250 0.034 0.000 0.443 176 R N -0.257 120.265 120.500 0.037 0.000 2.096 176 R HA -0.281 nan 4.340 nan 0.000 0.235 176 R C 2.681 179.006 176.300 0.042 0.000 1.127 176 R CA 3.437 59.559 56.100 0.036 0.000 0.968 176 R CB -0.151 30.163 30.300 0.024 0.000 0.861 176 R HN 0.125 8.341 8.270 0.033 0.074 0.440 177 L N -1.206 120.040 121.223 0.037 0.000 2.056 177 L HA -0.331 nan 4.340 nan 0.000 0.207 177 L C 1.633 178.546 176.870 0.072 0.000 1.078 177 L CA 2.991 57.847 54.840 0.027 0.000 0.749 177 L CB -0.324 41.780 42.059 0.076 0.000 0.901 177 L HN 0.077 8.332 8.230 0.041 0.000 0.433 178 A N -1.223 121.670 122.820 0.120 0.000 1.908 178 A HA -0.403 nan 4.320 nan 0.000 0.218 178 A C 1.830 179.471 177.584 0.094 0.000 1.181 178 A CA 3.146 55.269 52.037 0.142 0.000 0.627 178 A CB -1.046 18.012 19.000 0.097 0.000 0.818 178 A HN -0.246 7.963 8.150 0.098 0.000 0.445 179 A N -1.706 121.150 122.820 0.062 0.000 1.930 179 A HA -0.249 nan 4.320 nan 0.000 0.217 179 A C 1.452 179.047 177.584 0.017 0.000 1.175 179 A CA 2.731 54.790 52.037 0.036 0.000 0.627 179 A CB -0.788 18.233 19.000 0.036 0.000 0.815 179 A HN -0.061 8.127 8.150 0.062 0.000 0.443 180 Y N -0.006 120.234 120.300 -0.101 0.000 2.097 180 Y HA -0.510 nan 4.550 nan 0.000 0.282 180 Y C 1.910 177.722 175.900 -0.147 0.000 1.152 180 Y CA 4.101 62.106 58.100 -0.158 0.000 1.136 180 Y CB 0.008 38.309 38.460 -0.265 0.000 0.975 180 Y HN -0.271 8.002 8.280 0.112 0.073 0.498 181 H N -2.208 116.862 119.070 0.001 0.000 2.353 181 H HA -0.303 nan 4.556 nan 0.000 0.300 181 H C 1.952 177.208 175.328 -0.120 0.000 1.090 181 H CA 3.196 59.197 56.048 -0.077 0.000 1.327 181 H CB -0.109 29.680 29.762 0.045 0.000 1.383 181 H HN -0.188 8.005 8.280 -0.145 0.000 0.508 182 A N -1.715 121.124 122.820 0.031 0.000 1.897 182 A HA -0.135 nan 4.320 nan 0.000 0.215 182 A C 1.408 178.952 177.584 -0.067 0.000 1.181 182 A CA 2.265 54.297 52.037 -0.008 0.000 0.620 182 A CB 0.327 19.332 19.000 0.008 0.000 0.821 182 A HN 0.023 8.206 8.150 0.056 0.000 0.443 183 Q N -6.256 113.482 119.800 -0.103 0.000 2.431 183 Q HA 0.093 nan 4.340 nan 0.000 0.244 183 Q C 1.647 177.543 176.000 -0.174 0.000 0.880 183 Q CA 1.787 57.521 55.803 -0.116 0.000 0.954 183 Q CB 2.288 30.978 28.738 -0.079 0.000 1.105 183 Q HN -0.015 8.189 8.270 -0.109 0.000 0.558 184 T N 2.181 116.575 114.554 -0.266 0.000 2.983 184 T HA 0.008 nan 4.350 nan 0.000 0.250 184 T C 1.879 176.352 174.700 -0.377 0.000 1.037 184 T CA 3.774 65.689 62.100 -0.308 0.000 1.142 184 T CB 0.020 68.714 68.868 -0.290 0.000 0.876 184 T HN -0.434 7.621 8.240 -0.308 0.000 0.455 185 E N 1.476 121.333 120.200 -0.572 0.000 2.171 185 E HA -0.189 nan 4.350 nan 0.000 0.197 185 E C -0.260 176.242 176.600 -0.163 0.000 0.997 185 E CA 4.576 60.752 56.400 -0.373 0.000 0.810 185 E CB -1.268 28.255 29.700 -0.296 0.000 0.738 185 E HN -0.171 7.756 8.360 -0.722 0.000 0.467 186 P HA -0.242 nan 4.420 nan 0.000 0.218 186 P C 1.018 178.253 177.300 -0.108 0.000 1.146 186 P CA 2.471 65.504 63.100 -0.112 0.000 0.813 186 P CB -0.443 31.191 31.700 -0.111 0.000 0.778 187 I N -2.993 117.494 120.570 -0.138 0.000 2.454 187 I HA -0.488 nan 4.170 nan 0.000 0.254 187 I C 1.634 177.722 176.117 -0.048 0.000 1.156 187 I CA 3.580 64.777 61.300 -0.172 0.000 1.433 187 I CB -0.227 37.675 38.000 -0.163 0.000 1.082 187 I HN -0.038 7.940 8.210 -0.156 0.138 0.432 188 V N 0.108 120.046 119.914 0.039 0.000 2.407 188 V HA -0.516 nan 4.120 nan 0.000 0.248 188 V C 1.735 177.795 176.094 -0.056 0.000 1.055 188 V CA 4.688 67.048 62.300 0.100 0.000 1.049 188 V CB -0.959 30.904 31.823 0.067 0.000 0.662 188 V HN -0.196 7.866 8.190 -0.001 0.128 0.455 189 D N -0.090 120.256 120.400 -0.089 0.000 2.178 189 D HA -0.220 nan 4.640 nan 0.000 0.202 189 D C 2.119 178.390 176.300 -0.049 0.000 0.974 189 D CA 2.943 56.876 54.000 -0.113 0.000 0.841 189 D CB -0.492 40.252 40.800 -0.094 0.000 0.953 189 D HN -0.595 7.731 8.370 -0.073 0.000 0.478 190 F N 2.039 121.859 119.950 -0.216 0.000 2.126 190 F HA -0.436 nan 4.527 nan 0.000 0.299 190 F C 1.827 177.494 175.800 -0.221 0.000 1.096 190 F CA 3.929 61.764 58.000 -0.275 0.000 1.255 190 F CB 0.337 39.070 39.000 -0.445 0.000 0.997 190 F HN -0.818 7.426 8.300 0.051 0.086 0.479 191 Y N -2.882 117.560 120.300 0.236 0.000 2.457 191 Y HA -0.297 nan 4.550 nan 0.000 0.292 191 Y C 1.755 177.717 175.900 0.103 0.000 1.125 191 Y CA 1.796 59.999 58.100 0.172 0.000 1.254 191 Y CB -0.839 37.805 38.460 0.306 0.000 1.012 191 Y HN -0.406 7.894 8.280 0.032 0.000 0.555 192 K N 0.037 120.511 120.400 0.124 0.000 2.057 192 K HA -0.357 nan 4.320 nan 0.000 0.207 192 K C 2.954 179.550 176.600 -0.008 0.000 1.049 192 K CA 3.465 59.755 56.287 0.004 0.000 0.931 192 K CB -0.335 32.011 32.500 -0.256 0.000 0.714 192 K HN -0.143 8.058 8.250 0.052 0.080 0.440 193 K N -1.576 118.780 120.400 -0.072 0.000 2.211 193 K HA -0.158 nan 4.320 nan 0.000 0.203 193 K C 1.842 178.383 176.600 -0.099 0.000 1.050 193 K CA 2.589 58.815 56.287 -0.101 0.000 0.945 193 K CB -0.067 32.341 32.500 -0.153 0.000 0.732 193 K HN -0.178 8.016 8.250 -0.093 0.000 0.451 194 T N -8.398 106.095 114.554 -0.102 0.000 3.088 194 T HA 0.144 nan 4.350 nan 0.000 0.259 194 T C 1.153 175.869 174.700 0.026 0.000 1.122 194 T CA 0.010 62.071 62.100 -0.064 0.000 1.095 194 T CB -0.029 68.797 68.868 -0.069 0.000 0.930 194 T HN -0.430 7.642 8.240 -0.107 0.104 0.508 195 G N 2.143 110.985 108.800 0.070 0.000 2.141 195 G HA2 -0.321 nan 3.960 nan 0.000 0.242 195 G HA3 -0.321 nan 3.960 nan 0.000 0.242 195 G C -0.312 174.660 174.900 0.120 0.000 0.982 195 G CA 0.600 45.754 45.100 0.091 0.000 0.662 195 G HN -0.356 7.808 8.290 0.074 0.171 0.527 196 I N -9.440 111.228 120.570 0.162 0.000 4.082 196 I HA 0.402 nan 4.170 nan 0.000 0.337 196 I C -0.659 175.546 176.117 0.146 0.000 1.352 196 I CA -1.912 59.454 61.300 0.110 0.000 1.097 196 I CB 0.869 38.896 38.000 0.045 0.000 1.048 196 I HN -0.629 7.706 8.210 0.207 0.000 0.393 197 W N 2.739 124.075 121.300 0.059 0.000 2.190 197 W HA -0.113 nan 4.660 nan 0.000 0.330 197 W C -1.464 175.075 176.519 0.034 0.000 1.299 197 W CA 1.036 58.423 57.345 0.069 0.000 1.215 197 W CB 0.868 30.403 29.460 0.126 0.000 1.147 197 W HN -0.780 7.662 8.180 0.437 0.000 0.563 198 A N 7.870 130.132 122.820 -0.931 0.000 2.455 198 A HA 0.335 nan 4.320 nan 0.000 0.300 198 A C -2.390 174.332 177.584 -1.436 0.000 1.040 198 A CA -0.574 50.785 52.037 -1.131 0.000 0.697 198 A CB 3.280 21.985 19.000 -0.492 0.000 1.265 198 A HN 0.590 8.265 8.150 -0.791 0.000 0.407 199 G N -0.362 107.622 108.800 -1.360 0.000 2.389 199 G HA2 0.717 nan 3.960 nan 0.000 0.328 199 G HA3 0.717 nan 3.960 nan 0.000 0.328 199 G C -2.191 172.547 174.900 -0.269 0.000 1.133 199 G CA -1.424 43.307 45.100 -0.615 0.000 0.891 199 G HN 0.039 7.526 8.290 -1.338 0.000 0.485 200 V N 1.677 121.521 119.914 -0.118 0.000 2.760 200 V HA 0.465 nan 4.120 nan 0.000 0.309 200 V C -1.764 174.324 176.094 -0.011 0.000 1.077 200 V CA -1.071 61.188 62.300 -0.069 0.000 0.910 200 V CB 4.283 36.067 31.823 -0.066 0.000 1.008 200 V HN 0.436 8.588 8.190 -0.064 0.000 0.424 201 D N 6.218 126.612 120.400 -0.009 0.000 2.383 201 D HA 0.131 nan 4.640 nan 0.000 0.245 201 D C 0.204 176.505 176.300 0.002 0.000 1.263 201 D CA -1.012 52.991 54.000 0.005 0.000 0.936 201 D CB 0.299 41.099 40.800 -0.000 0.000 1.053 201 D HN -0.179 8.386 8.370 -0.023 -0.208 0.507 202 A N 6.500 129.326 122.820 0.009 0.000 2.251 202 A HA 0.107 nan 4.320 nan 0.000 0.209 202 A C 0.892 178.468 177.584 -0.014 0.000 1.187 202 A CA 1.255 53.295 52.037 0.004 0.000 0.823 202 A CB -0.228 18.779 19.000 0.011 0.000 0.846 202 A HN 0.406 8.568 8.150 0.020 0.000 0.486 203 S N -2.425 113.263 115.700 -0.019 0.000 2.527 203 S HA -0.108 nan 4.470 nan 0.000 0.222 203 S C 0.593 175.154 174.600 -0.065 0.000 0.985 203 S CA 1.533 59.707 58.200 -0.044 0.000 0.921 203 S CB 0.217 63.397 63.200 -0.033 0.000 0.772 203 S HN -0.403 8.080 8.310 -0.008 -0.178 0.529 204 Q N 3.477 123.250 119.800 -0.044 0.000 2.396 204 Q HA 0.243 nan 4.340 nan 0.000 0.221 204 Q C -1.843 174.125 176.000 -0.054 0.000 1.025 204 Q CA -1.396 54.379 55.803 -0.047 0.000 0.946 204 Q CB -1.379 27.343 28.738 -0.026 0.000 1.224 204 Q HN -0.893 7.310 8.270 -0.028 0.050 0.539 205 P HA 0.147 nan 4.420 nan 0.000 0.273 205 P C -1.142 176.153 177.300 -0.009 0.000 1.250 205 P CA -1.076 61.997 63.100 -0.046 0.000 0.793 205 P CB -0.920 30.757 31.700 -0.038 0.000 1.011 206 P HA -0.214 nan 4.420 nan 0.000 0.215 206 P C 1.395 178.736 177.300 0.069 0.000 1.157 206 P CA 3.231 66.342 63.100 0.019 0.000 0.868 206 P CB -0.264 31.433 31.700 -0.005 0.000 0.788 207 A N -4.182 118.677 122.820 0.064 0.000 1.972 207 A HA -0.181 nan 4.320 nan 0.000 0.219 207 A C 2.569 180.225 177.584 0.121 0.000 1.169 207 A CA 3.180 55.288 52.037 0.118 0.000 0.635 207 A CB -1.085 17.961 19.000 0.076 0.000 0.810 207 A HN 0.205 8.376 8.150 0.035 0.000 0.446 208 T N 2.261 116.851 114.554 0.061 0.000 2.777 208 T HA -0.244 nan 4.350 nan 0.000 0.266 208 T C 2.148 176.869 174.700 0.035 0.000 1.040 208 T CA 4.325 66.443 62.100 0.030 0.000 1.141 208 T CB -0.422 68.449 68.868 0.005 0.000 0.868 208 T HN -0.569 7.697 8.240 0.042 0.000 0.444 209 V N 1.875 121.824 119.914 0.058 0.000 2.407 209 V HA -0.300 nan 4.120 nan 0.000 0.248 209 V C 1.053 177.224 176.094 0.129 0.000 1.055 209 V CA 4.440 66.779 62.300 0.066 0.000 1.049 209 V CB -1.035 30.826 31.823 0.063 0.000 0.662 209 V HN -0.118 8.104 8.190 0.054 0.000 0.455 210 W N 0.303 121.581 121.300 -0.037 0.000 2.381 210 W HA -0.503 nan 4.660 nan 0.000 0.301 210 W C 1.051 177.550 176.519 -0.033 0.000 1.205 210 W CA 2.914 60.237 57.345 -0.036 0.000 1.285 210 W CB 0.307 29.742 29.460 -0.041 0.000 1.133 210 W HN -0.045 8.304 8.180 0.283 0.000 0.521 211 A N -1.619 121.095 122.820 -0.176 0.000 1.933 211 A HA -0.449 nan 4.320 nan 0.000 0.218 211 A C 1.850 179.287 177.584 -0.245 0.000 1.175 211 A CA 3.181 55.041 52.037 -0.295 0.000 0.628 211 A CB -1.106 17.812 19.000 -0.137 0.000 0.814 211 A HN -0.231 7.937 8.150 0.029 0.000 0.444 212 D N -0.735 119.580 120.400 -0.143 0.000 2.117 212 D HA -0.229 nan 4.640 nan 0.000 0.197 212 D C 2.091 178.300 176.300 -0.151 0.000 0.987 212 D CA 2.811 56.740 54.000 -0.118 0.000 0.829 212 D CB -0.134 40.627 40.800 -0.066 0.000 0.961 212 D HN -0.535 7.783 8.370 -0.087 0.000 0.460 213 I N 0.138 120.617 120.570 -0.152 0.000 2.179 213 I HA -0.538 nan 4.170 nan 0.000 0.242 213 I C 1.981 177.948 176.117 -0.250 0.000 1.088 213 I CA 3.878 65.089 61.300 -0.148 0.000 1.357 213 I CB 0.025 38.019 38.000 -0.009 0.000 1.051 213 I HN -0.146 7.997 8.210 -0.111 0.000 0.409 214 L N -1.839 119.098 121.223 -0.476 0.000 2.043 214 L HA -0.577 nan 4.340 nan 0.000 0.212 214 L C 1.774 178.499 176.870 -0.242 0.000 1.075 214 L CA 3.526 58.099 54.840 -0.446 0.000 0.752 214 L CB -0.768 40.895 42.059 -0.660 0.000 0.891 214 L HN 0.008 7.846 8.230 -0.654 0.000 0.432 215 N N -1.276 117.289 118.700 -0.224 0.000 2.084 215 N HA -0.335 nan 4.740 nan 0.000 0.190 215 N C 2.762 178.195 175.510 -0.128 0.000 1.030 215 N CA 3.415 56.374 53.050 -0.152 0.000 0.849 215 N CB 0.137 38.543 38.487 -0.135 0.000 1.012 215 N HN -0.439 7.777 8.380 -0.264 0.006 0.423 216 K N -0.238 120.078 120.400 -0.140 0.000 2.283 216 K HA -0.236 nan 4.320 nan 0.000 0.202 216 K C 1.482 178.006 176.600 -0.127 0.000 1.048 216 K CA 1.977 58.180 56.287 -0.140 0.000 0.948 216 K CB -0.424 31.974 32.500 -0.171 0.000 0.742 216 K HN -0.135 7.954 8.250 -0.155 0.068 0.458 217 L N -5.112 116.041 121.223 -0.116 0.000 2.313 217 L HA -0.178 nan 4.340 nan 0.000 0.214 217 L C 0.420 177.244 176.870 -0.077 0.000 1.119 217 L CA 0.768 55.548 54.840 -0.101 0.000 0.809 217 L CB 0.457 42.473 42.059 -0.072 0.000 0.933 217 L HN -0.457 7.559 8.230 -0.127 0.138 0.449 218 G N -4.280 104.480 108.800 -0.067 0.000 2.149 218 G HA2 -0.367 nan 3.960 nan 0.000 0.235 218 G HA3 -0.367 nan 3.960 nan 0.000 0.235 218 G C 0.035 174.922 174.900 -0.022 0.000 1.018 218 G CA 0.723 45.794 45.100 -0.048 0.000 0.728 218 G HN -0.564 7.640 8.290 -0.082 0.037 0.508 219 K N -1.841 118.555 120.400 -0.007 0.000 2.448 219 K HA 0.250 nan 4.320 nan 0.000 0.220 219 K C 0.126 176.706 176.600 -0.034 0.000 1.259 219 K CA -0.415 55.887 56.287 0.025 0.000 0.810 219 K CB 1.529 34.122 32.500 0.155 0.000 1.540 219 K HN -0.443 7.760 8.250 -0.026 0.032 0.434 220 N N 0.000 118.650 118.700 -0.083 0.000 1.763 220 N HA 0.000 nan 4.740 nan 0.000 0.220 220 N CA 0.000 52.960 53.050 -0.150 0.000 0.885 220 N CB 0.000 38.418 38.487 -0.115 0.000 1.341 220 N HN 0.000 8.341 8.380 -0.064 0.000 0.667