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 1six_1_A DATA FIRST_RESID -8 DATA SEQUENCE SGLVPRGSHM STTLAIVRLD PGLPLPSRAH DGDAGVDLYS AEDVELAPGR DATA SEQUENCE RALVRTGVAV AVPFGMVGLV HPRSGLATRV GLSIVNSPGT IDAGYRGEIK DATA SEQUENCE VALINLDPAA PIVVHRGDRI AQLLVQRVEL VELVEVSSFD EAGLASTSRG DATA SEQUENCE DGG 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 -8 S HA 0.000 nan 4.470 nan 0.000 0.327 -8 S C 0.000 174.610 174.600 0.016 0.000 1.055 -8 S CA 0.000 58.209 58.200 0.015 0.000 1.107 -8 S CB 0.000 63.210 63.200 0.017 0.000 0.593 -7 G N 0.449 109.257 108.800 0.014 0.000 2.712 -7 G HA2 0.204 4.166 3.960 0.004 0.000 0.212 -7 G HA3 0.204 4.166 3.960 0.004 0.000 0.212 -7 G C 0.371 175.280 174.900 0.014 0.000 1.142 -7 G CA 0.300 45.407 45.100 0.011 0.000 0.789 -7 G HN 0.744 nan 8.290 nan 0.000 0.535 -6 L N 2.099 123.334 121.223 0.022 0.000 2.361 -6 L HA 0.374 4.716 4.340 0.004 0.000 0.278 -6 L C 0.133 177.034 176.870 0.053 0.000 1.113 -6 L CA -0.501 54.359 54.840 0.033 0.000 0.849 -6 L CB 1.188 43.271 42.059 0.039 0.000 1.155 -6 L HN -0.133 nan 8.230 nan 0.000 0.452 -5 V N 8.483 128.434 119.914 0.063 0.000 2.508 -5 V HA 0.254 4.376 4.120 0.004 0.000 0.281 -5 V C -1.720 174.517 176.094 0.239 0.000 1.041 -5 V CA -1.187 61.184 62.300 0.117 0.000 1.016 -5 V CB 0.467 32.334 31.823 0.072 0.000 0.984 -5 V HN 0.772 nan 8.190 nan 0.000 0.478 -4 P HA 0.175 nan 4.420 nan 0.000 0.271 -4 P C 0.344 177.587 177.300 -0.095 0.000 1.218 -4 P CA -0.531 62.608 63.100 0.065 0.000 0.780 -4 P CB 0.836 32.549 31.700 0.022 0.000 0.901 -3 R N 2.955 123.295 120.500 -0.267 0.000 2.407 -3 R HA -0.298 4.045 4.340 0.004 0.000 0.206 -3 R C 2.324 178.327 176.300 -0.495 0.000 1.053 -3 R CA 2.484 58.292 56.100 -0.487 0.000 0.762 -3 R CB -2.673 27.505 30.300 -0.203 0.000 0.894 -3 R HN 0.583 nan 8.270 nan 0.000 0.388 -2 G N -0.295 108.377 108.800 -0.213 0.000 2.480 -2 G HA2 -0.225 3.737 3.960 0.004 0.000 0.216 -2 G HA3 -0.225 3.737 3.960 0.004 0.000 0.216 -2 G C 0.599 175.455 174.900 -0.074 0.000 1.200 -2 G CA 0.974 46.000 45.100 -0.123 0.000 0.782 -2 G HN 0.428 nan 8.290 nan 0.000 0.554 -1 S N 0.658 116.338 115.700 -0.033 0.000 4.053 -1 S HA 0.145 4.617 4.470 0.004 0.000 0.184 -1 S C 0.907 175.585 174.600 0.129 0.000 1.324 -1 S CA -0.149 58.073 58.200 0.036 0.000 0.956 -1 S CB -0.540 62.680 63.200 0.034 0.000 1.503 -1 S HN 0.537 nan 8.310 nan 0.000 0.440 0 H N 0.306 119.380 119.070 0.006 0.000 2.525 0 H HA 0.211 4.770 4.556 0.004 0.000 0.275 0 H C 1.025 176.357 175.328 0.007 0.000 0.984 0 H CA 0.451 56.503 56.048 0.006 0.000 1.264 0 H CB 0.224 29.990 29.762 0.006 0.000 1.432 0 H HN 0.357 nan 8.280 nan 0.000 0.549 1 M N 1.820 121.497 119.600 0.128 0.000 3.123 1 M HA 0.073 4.556 4.480 0.004 0.000 0.283 1 M C 0.016 176.347 176.300 0.050 0.000 1.191 1 M CA -0.403 54.938 55.300 0.069 0.000 1.012 1 M CB 0.134 32.768 32.600 0.057 0.000 1.247 1 M HN -0.055 nan 8.290 nan 0.000 0.542 2 S N -0.530 115.200 115.700 0.051 0.000 2.531 2 S HA 0.277 4.749 4.470 0.004 0.000 0.279 2 S C 0.173 174.789 174.600 0.027 0.000 1.305 2 S CA -0.396 57.825 58.200 0.036 0.000 1.058 2 S CB 0.374 63.596 63.200 0.037 0.000 0.899 2 S HN 0.477 nan 8.310 nan 0.000 0.493 3 T N 4.679 119.247 114.554 0.023 0.000 2.794 3 T HA 0.269 4.621 4.350 0.004 0.000 0.296 3 T C 0.157 174.868 174.700 0.018 0.000 0.949 3 T CA -0.110 62.002 62.100 0.020 0.000 1.101 3 T CB 0.495 69.373 68.868 0.017 0.000 0.905 3 T HN 0.758 nan 8.240 nan 0.000 0.516 4 T N 4.313 118.879 114.554 0.019 0.000 2.817 4 T HA 0.370 4.722 4.350 0.004 0.000 0.293 4 T C -0.239 174.473 174.700 0.019 0.000 0.964 4 T CA -0.508 61.602 62.100 0.017 0.000 1.085 4 T CB 0.464 69.341 68.868 0.015 0.000 0.921 4 T HN 0.278 nan 8.240 nan 0.000 0.502 5 L N 4.146 125.380 121.223 0.018 0.000 2.295 5 L HA 0.667 5.009 4.340 0.004 0.000 0.281 5 L C 0.154 177.036 176.870 0.020 0.000 1.018 5 L CA -0.525 54.328 54.840 0.021 0.000 0.841 5 L CB 0.315 42.386 42.059 0.019 0.000 1.218 5 L HN 0.745 nan 8.230 nan 0.000 0.424 6 A N 5.879 128.710 122.820 0.020 0.000 2.477 6 A HA 0.504 4.826 4.320 0.004 0.000 0.246 6 A C -0.379 177.215 177.584 0.017 0.000 1.078 6 A CA -0.011 52.035 52.037 0.016 0.000 0.770 6 A CB 0.094 19.102 19.000 0.013 0.000 1.011 6 A HN 0.814 nan 8.150 nan 0.000 0.494 7 I N 2.434 123.013 120.570 0.015 0.000 2.656 7 I HA 0.516 4.688 4.170 0.004 0.000 0.292 7 I C -1.312 174.811 176.117 0.010 0.000 1.144 7 I CA -0.748 60.562 61.300 0.017 0.000 1.038 7 I CB 2.162 40.177 38.000 0.025 0.000 1.244 7 I HN 0.359 nan 8.210 nan 0.000 0.420 8 V N 7.390 127.308 119.914 0.007 0.000 2.370 8 V HA 0.462 4.584 4.120 0.004 0.000 0.283 8 V C 0.218 176.316 176.094 0.006 0.000 1.023 8 V CA -0.626 61.675 62.300 0.001 0.000 0.857 8 V CB 1.432 33.250 31.823 -0.009 0.000 0.985 8 V HN 0.628 nan 8.190 nan 0.000 0.443 9 R N 4.600 125.102 120.500 0.004 0.000 2.419 9 R HA 0.307 4.649 4.340 0.004 0.000 0.305 9 R C 0.938 177.238 176.300 0.000 0.000 1.242 9 R CA -0.248 55.855 56.100 0.004 0.000 1.105 9 R CB 0.325 30.623 30.300 -0.004 0.000 1.116 9 R HN 0.698 nan 8.270 nan 0.000 0.523 10 L N 0.416 121.641 121.223 0.005 0.000 2.127 10 L HA -0.143 4.200 4.340 0.004 0.000 0.211 10 L C 0.936 177.807 176.870 0.002 0.000 1.089 10 L CA 1.257 56.098 54.840 0.002 0.000 0.757 10 L CB -0.094 41.969 42.059 0.006 0.000 0.899 10 L HN 0.448 nan 8.230 nan 0.000 0.434 11 D N -0.153 120.249 120.400 0.003 0.000 2.462 11 D HA 0.166 4.808 4.640 0.004 0.000 0.249 11 D C -1.857 174.432 176.300 -0.018 0.000 1.117 11 D CA -2.008 51.989 54.000 -0.004 0.000 0.900 11 D CB 1.394 42.196 40.800 0.003 0.000 1.039 11 D HN -0.054 nan 8.370 nan 0.000 0.516 12 P HA 0.086 nan 4.420 nan 0.000 0.242 12 P C 1.226 178.498 177.300 -0.046 0.000 1.197 12 P CA 0.155 63.237 63.100 -0.031 0.000 0.765 12 P CB 0.276 31.962 31.700 -0.023 0.000 0.936 13 G N -0.281 108.491 108.800 -0.047 0.000 2.744 13 G HA2 0.026 3.989 3.960 0.004 0.000 0.211 13 G HA3 0.026 3.989 3.960 0.004 0.000 0.211 13 G C 0.532 175.369 174.900 -0.104 0.000 1.143 13 G CA 0.047 45.111 45.100 -0.060 0.000 0.788 13 G HN 0.236 nan 8.290 nan 0.000 0.534 14 L N 0.822 121.966 121.223 -0.131 0.000 2.322 14 L HA 0.378 4.721 4.340 0.004 0.000 0.279 14 L C -2.186 174.498 176.870 -0.311 0.000 1.036 14 L CA -2.242 52.440 54.840 -0.263 0.000 0.807 14 L CB 1.814 43.749 42.059 -0.206 0.000 1.226 14 L HN -0.161 nan 8.230 nan 0.000 0.433 15 P HA 0.033 nan 4.420 nan 0.000 0.269 15 P C -0.457 176.750 177.300 -0.156 0.000 1.215 15 P CA -0.581 62.327 63.100 -0.321 0.000 0.780 15 P CB 0.401 31.879 31.700 -0.370 0.000 0.898 16 L N 4.772 125.982 121.223 -0.021 0.000 2.525 16 L HA 0.116 4.459 4.340 0.004 0.000 0.278 16 L C -1.884 175.093 176.870 0.179 0.000 1.218 16 L CA -1.115 53.762 54.840 0.061 0.000 0.878 16 L CB -1.185 40.898 42.059 0.040 0.000 1.127 16 L HN 0.353 nan 8.230 nan 0.000 0.492 17 P HA 0.133 nan 4.420 nan 0.000 0.265 17 P C -1.185 176.177 177.300 0.103 0.000 1.187 17 P CA 0.042 63.253 63.100 0.186 0.000 0.766 17 P CB 0.590 32.348 31.700 0.096 0.000 0.820 18 S N 1.695 117.436 115.700 0.068 0.000 2.588 18 S HA 0.551 5.023 4.470 0.004 0.000 0.275 18 S C -0.624 173.972 174.600 -0.007 0.000 1.130 18 S CA -1.211 57.008 58.200 0.032 0.000 0.855 18 S CB 1.582 64.807 63.200 0.041 0.000 1.116 18 S HN 0.213 nan 8.310 nan 0.000 0.472 19 R N 0.600 121.095 120.500 -0.008 0.000 2.442 19 R HA 0.438 4.781 4.340 0.004 0.000 0.291 19 R C 1.411 177.677 176.300 -0.056 0.000 1.069 19 R CA 0.298 56.390 56.100 -0.014 0.000 1.022 19 R CB 0.502 30.807 30.300 0.008 0.000 0.976 19 R HN 0.869 nan 8.270 nan 0.000 0.443 20 A N 3.508 126.273 122.820 -0.093 0.000 1.969 20 A HA -0.081 4.242 4.320 0.004 0.000 0.218 20 A C -0.040 177.195 177.584 -0.581 0.000 1.169 20 A CA 1.208 53.048 52.037 -0.329 0.000 0.635 20 A CB -0.211 18.589 19.000 -0.333 0.000 0.810 20 A HN 0.784 nan 8.150 nan 0.000 0.445 21 H N -1.136 117.935 119.070 0.002 0.000 3.012 21 H HA 0.350 4.908 4.556 0.004 0.000 0.367 21 H C -1.363 173.967 175.328 0.003 0.000 1.211 21 H CA -1.267 54.783 56.048 0.004 0.000 1.139 21 H CB 0.665 30.428 29.762 0.002 0.000 1.838 21 H HN 0.127 nan 8.280 nan 0.000 0.550 22 D N 1.077 121.549 120.400 0.121 0.000 2.472 22 D HA 0.193 4.836 4.640 0.004 0.000 0.237 22 D C 1.259 177.597 176.300 0.064 0.000 1.141 22 D CA 1.914 55.956 54.000 0.070 0.000 0.875 22 D CB 0.926 41.755 40.800 0.050 0.000 1.192 22 D HN 0.961 nan 8.370 nan 0.000 0.450 23 G N 2.231 111.057 108.800 0.043 0.000 2.234 23 G HA2 -0.253 3.709 3.960 0.004 0.000 0.260 23 G HA3 -0.253 3.709 3.960 0.004 0.000 0.260 23 G C 0.132 175.051 174.900 0.032 0.000 0.987 23 G CA 0.007 45.125 45.100 0.030 0.000 0.625 23 G HN 0.547 nan 8.290 nan 0.000 0.532 24 D N 0.381 120.814 120.400 0.054 0.000 2.443 24 D HA 0.508 5.150 4.640 0.004 0.000 0.239 24 D C 1.508 177.824 176.300 0.026 0.000 1.136 24 D CA 0.684 54.717 54.000 0.055 0.000 0.879 24 D CB 1.063 41.921 40.800 0.098 0.000 1.195 24 D HN 0.433 nan 8.370 nan 0.000 0.443 25 A N 2.540 125.369 122.820 0.015 0.000 1.968 25 A HA 0.198 4.521 4.320 0.004 0.000 0.217 25 A C 1.153 178.719 177.584 -0.030 0.000 1.169 25 A CA 1.391 53.424 52.037 -0.006 0.000 0.638 25 A CB -0.193 18.804 19.000 -0.005 0.000 0.812 25 A HN 0.517 nan 8.150 nan 0.000 0.446 26 G N -1.329 107.454 108.800 -0.028 0.000 2.537 26 G HA2 0.529 4.491 3.960 0.004 0.000 0.308 26 G HA3 0.529 4.491 3.960 0.004 0.000 0.308 26 G C -0.592 174.290 174.900 -0.031 0.000 1.237 26 G CA 0.111 45.180 45.100 -0.052 0.000 0.968 26 G HN 0.844 nan 8.290 nan 0.000 0.481 27 V N -1.117 118.774 119.914 -0.039 0.000 2.472 27 V HA 0.522 4.645 4.120 0.004 0.000 0.290 27 V C -0.831 175.226 176.094 -0.062 0.000 1.037 27 V CA -1.256 61.024 62.300 -0.034 0.000 0.908 27 V CB 1.697 33.514 31.823 -0.012 0.000 0.985 27 V HN 0.484 nan 8.190 nan 0.000 0.454 28 D N 4.205 124.545 120.400 -0.100 0.000 2.308 28 D HA 0.461 5.103 4.640 0.004 0.000 0.251 28 D C -0.095 176.047 176.300 -0.262 0.000 1.127 28 D CA 0.254 54.143 54.000 -0.186 0.000 0.876 28 D CB 1.637 42.288 40.800 -0.249 0.000 1.176 28 D HN 0.576 nan 8.370 nan 0.000 0.446 29 L N 2.458 123.556 121.223 -0.208 0.000 2.334 29 L HA 0.291 4.633 4.340 0.004 0.000 0.277 29 L C -0.110 176.610 176.870 -0.249 0.000 1.075 29 L CA -0.791 53.964 54.840 -0.141 0.000 0.804 29 L CB 0.456 42.493 42.059 -0.035 0.000 1.174 29 L HN 0.276 nan 8.230 nan 0.000 0.438 30 Y N 0.608 120.917 120.300 0.015 0.000 2.335 30 Y HA 0.210 4.762 4.550 0.003 0.000 0.323 30 Y C 0.750 176.662 175.900 0.020 0.000 1.224 30 Y CA -0.067 58.043 58.100 0.017 0.000 1.241 30 Y CB 1.687 40.157 38.460 0.016 0.000 1.235 30 Y HN 0.476 nan 8.280 nan 0.000 0.492 31 S N 0.947 116.753 115.700 0.177 0.000 2.523 31 S HA 0.425 4.897 4.470 0.004 0.000 0.275 31 S C 0.788 175.460 174.600 0.120 0.000 1.281 31 S CA -0.220 58.051 58.200 0.118 0.000 1.050 31 S CB 0.577 63.826 63.200 0.082 0.000 0.937 31 S HN 0.830 nan 8.310 nan 0.000 0.492 32 A N 4.196 127.067 122.820 0.085 0.000 2.208 32 A HA 0.233 4.555 4.320 0.004 0.000 0.209 32 A C 0.471 178.085 177.584 0.050 0.000 1.161 32 A CA 0.293 52.366 52.037 0.060 0.000 0.782 32 A CB -0.166 18.862 19.000 0.048 0.000 0.816 32 A HN 0.885 nan 8.150 nan 0.000 0.477 33 E N -0.183 120.048 120.200 0.052 0.000 2.393 33 E HA 0.407 4.759 4.350 0.004 0.000 0.273 33 E C -1.828 174.797 176.600 0.041 0.000 0.918 33 E CA -1.184 55.241 56.400 0.041 0.000 0.773 33 E CB 0.879 30.596 29.700 0.029 0.000 1.275 33 E HN 0.073 nan 8.360 nan 0.000 0.451 34 D N 1.215 121.638 120.400 0.039 0.000 2.312 34 D HA 0.315 4.958 4.640 0.004 0.000 0.252 34 D C -0.649 175.642 176.300 -0.015 0.000 1.150 34 D CA -0.051 53.960 54.000 0.018 0.000 0.870 34 D CB 1.722 42.554 40.800 0.054 0.000 1.153 34 D HN 0.083 nan 8.370 nan 0.000 0.457 35 V N 1.980 121.860 119.914 -0.055 0.000 2.733 35 V HA 0.246 4.368 4.120 0.004 0.000 0.306 35 V C -0.188 175.863 176.094 -0.072 0.000 1.084 35 V CA -0.902 61.371 62.300 -0.045 0.000 0.905 35 V CB 2.467 34.273 31.823 -0.028 0.000 1.010 35 V HN 0.445 nan 8.190 nan 0.000 0.424 36 E N 3.935 124.104 120.200 -0.052 0.000 2.158 36 E HA 0.639 4.991 4.350 0.004 0.000 0.271 36 E C -1.573 175.007 176.600 -0.033 0.000 0.911 36 E CA -0.631 55.738 56.400 -0.052 0.000 0.767 36 E CB 1.542 31.217 29.700 -0.041 0.000 1.120 36 E HN 0.644 nan 8.360 nan 0.000 0.405 37 L N 4.035 125.239 121.223 -0.032 0.000 2.294 37 L HA 0.522 4.864 4.340 0.004 0.000 0.283 37 L C 0.285 177.145 176.870 -0.017 0.000 1.015 37 L CA -0.794 54.033 54.840 -0.021 0.000 0.831 37 L CB 1.392 43.438 42.059 -0.020 0.000 1.217 37 L HN 0.637 nan 8.230 nan 0.000 0.420 38 A N 5.669 128.481 122.820 -0.013 0.000 2.386 38 A HA 0.424 4.747 4.320 0.004 0.000 0.246 38 A C -2.276 175.302 177.584 -0.009 0.000 1.089 38 A CA -1.004 51.027 52.037 -0.010 0.000 0.790 38 A CB -0.436 18.560 19.000 -0.007 0.000 1.042 38 A HN 0.454 nan 8.150 nan 0.000 0.497 39 P HA 0.172 nan 4.420 nan 0.000 0.260 39 P C 0.997 178.293 177.300 -0.007 0.000 1.172 39 P CA 2.152 65.248 63.100 -0.007 0.000 0.760 39 P CB 0.353 32.050 31.700 -0.005 0.000 0.773 40 G N 2.266 111.062 108.800 -0.007 0.000 2.225 40 G HA2 -0.234 3.728 3.960 0.004 0.000 0.254 40 G HA3 -0.234 3.728 3.960 0.004 0.000 0.254 40 G C 0.336 175.232 174.900 -0.007 0.000 0.988 40 G CA -0.360 44.736 45.100 -0.007 0.000 0.625 40 G HN 0.514 nan 8.290 nan 0.000 0.527 41 R N 0.628 121.123 120.500 -0.007 0.000 2.532 41 R HA 0.636 4.978 4.340 0.004 0.000 0.272 41 R C 0.827 177.123 176.300 -0.008 0.000 1.032 41 R CA -0.200 55.895 56.100 -0.007 0.000 1.089 41 R CB 0.921 31.216 30.300 -0.007 0.000 1.098 41 R HN 0.733 nan 8.270 nan 0.000 0.526 42 R N -0.507 119.989 120.500 -0.007 0.000 2.854 42 R HA 0.852 5.194 4.340 0.004 0.000 0.271 42 R C -1.362 174.935 176.300 -0.005 0.000 0.994 42 R CA -0.981 55.115 56.100 -0.006 0.000 0.945 42 R CB 1.968 32.264 30.300 -0.006 0.000 1.194 42 R HN 0.569 nan 8.270 nan 0.000 0.476 43 A N 1.504 124.321 122.820 -0.004 0.000 2.572 43 A HA 0.527 4.849 4.320 0.004 0.000 0.295 43 A C -1.841 175.744 177.584 0.002 0.000 1.072 43 A CA -0.835 51.201 52.037 -0.001 0.000 0.691 43 A CB 2.017 21.016 19.000 -0.003 0.000 1.291 43 A HN 0.569 nan 8.150 nan 0.000 0.404 44 L N 2.261 123.488 121.223 0.005 0.000 2.264 44 L HA 0.596 4.939 4.340 0.004 0.000 0.287 44 L C -0.915 175.964 176.870 0.015 0.000 1.039 44 L CA -0.150 54.696 54.840 0.010 0.000 0.829 44 L CB 0.948 43.014 42.059 0.011 0.000 1.211 44 L HN 0.416 nan 8.230 nan 0.000 0.427 45 V N 5.827 125.751 119.914 0.017 0.000 2.394 45 V HA 0.480 4.603 4.120 0.004 0.000 0.282 45 V C 0.545 176.658 176.094 0.033 0.000 1.031 45 V CA -0.808 61.505 62.300 0.022 0.000 0.881 45 V CB 1.361 33.195 31.823 0.018 0.000 0.982 45 V HN 0.625 nan 8.190 nan 0.000 0.451 46 R N 2.178 122.701 120.500 0.038 0.000 2.491 46 R HA 0.240 4.582 4.340 0.004 0.000 0.283 46 R C 1.151 177.485 176.300 0.057 0.000 1.072 46 R CA 0.476 56.604 56.100 0.048 0.000 1.048 46 R CB 0.670 30.995 30.300 0.043 0.000 0.983 46 R HN 0.925 nan 8.270 nan 0.000 0.450 47 T N -1.444 113.150 114.554 0.066 0.000 3.040 47 T HA 0.166 4.519 4.350 0.004 0.000 0.250 47 T C 1.309 176.062 174.700 0.089 0.000 1.058 47 T CA 0.243 62.394 62.100 0.084 0.000 0.988 47 T CB 0.572 69.489 68.868 0.081 0.000 0.993 47 T HN 0.806 nan 8.240 nan 0.000 0.519 48 G N 1.122 109.961 108.800 0.066 0.000 2.162 48 G HA2 -0.192 3.770 3.960 0.004 0.000 0.260 48 G HA3 -0.192 3.770 3.960 0.004 0.000 0.260 48 G C 0.133 175.062 174.900 0.047 0.000 0.976 48 G CA 0.453 45.583 45.100 0.050 0.000 0.655 48 G HN 1.653 nan 8.290 nan 0.000 0.533 49 V N -3.447 116.502 119.914 0.059 0.000 2.962 49 V HA 1.012 5.134 4.120 0.004 0.000 0.313 49 V C -0.072 176.053 176.094 0.052 0.000 1.099 49 V CA -0.493 61.838 62.300 0.052 0.000 0.971 49 V CB 1.955 33.817 31.823 0.065 0.000 1.028 49 V HN 1.866 nan 8.190 nan 0.000 0.430 50 A N 2.754 125.593 122.820 0.031 0.000 2.386 50 A HA 1.006 5.328 4.320 0.004 0.000 0.311 50 A C -0.427 177.170 177.584 0.023 0.000 1.068 50 A CA -0.175 51.871 52.037 0.016 0.000 0.743 50 A CB 1.861 20.835 19.000 -0.043 0.000 1.258 50 A HN 2.388 nan 8.150 nan 0.000 0.429 51 V N -1.876 118.063 119.914 0.041 0.000 3.102 51 V HA 0.960 5.083 4.120 0.004 0.000 0.312 51 V C -0.057 176.062 176.094 0.041 0.000 1.135 51 V CA -0.449 61.877 62.300 0.043 0.000 1.022 51 V CB 1.728 33.585 31.823 0.058 0.000 1.056 51 V HN 1.851 nan 8.190 nan 0.000 0.436 52 A N 2.023 124.866 122.820 0.037 0.000 2.644 52 A HA 0.713 5.035 4.320 0.004 0.000 0.343 52 A C -0.267 177.348 177.584 0.052 0.000 1.324 52 A CA -0.502 51.561 52.037 0.044 0.000 0.846 52 A CB 0.143 19.161 19.000 0.031 0.000 1.128 52 A HN 1.169 nan 8.150 nan 0.000 0.484 53 V N 3.776 123.727 119.914 0.062 0.000 2.540 53 V HA 0.075 4.197 4.120 0.004 0.000 0.297 53 V C -1.887 174.241 176.094 0.057 0.000 1.024 53 V CA -0.544 61.785 62.300 0.049 0.000 1.105 53 V CB 0.549 32.397 31.823 0.041 0.000 0.938 53 V HN 0.673 nan 8.190 nan 0.000 0.482 54 P HA 0.040 nan 4.420 nan 0.000 0.269 54 P C -0.309 177.051 177.300 0.099 0.000 1.209 54 P CA -0.300 62.851 63.100 0.084 0.000 0.776 54 P CB 0.308 32.047 31.700 0.065 0.000 0.876 55 F N 2.165 122.125 119.950 0.017 0.000 2.607 55 F HA 0.256 4.785 4.527 0.003 0.000 0.374 55 F C 1.608 177.416 175.800 0.014 0.000 1.104 55 F CA 2.137 60.147 58.000 0.016 0.000 1.296 55 F CB -0.175 38.833 39.000 0.014 0.000 1.085 55 F HN 0.656 nan 8.300 nan 0.000 0.584 56 G N 4.574 113.011 108.800 -0.606 0.000 2.175 56 G HA2 -0.260 3.703 3.960 0.004 0.000 0.244 56 G HA3 -0.260 3.703 3.960 0.004 0.000 0.244 56 G C -0.074 174.721 174.900 -0.176 0.000 0.982 56 G CA 0.223 45.129 45.100 -0.324 0.000 0.641 56 G HN 0.632 nan 8.290 nan 0.000 0.527 57 M N -0.717 118.794 119.600 -0.148 0.000 2.796 57 M HA 0.804 5.286 4.480 0.004 0.000 0.303 57 M C -0.628 175.623 176.300 -0.081 0.000 1.240 57 M CA -1.106 54.145 55.300 -0.082 0.000 0.831 57 M CB 2.734 35.313 32.600 -0.034 0.000 1.750 57 M HN 0.266 nan 8.290 nan 0.000 0.484 58 V N 0.043 119.926 119.914 -0.051 0.000 2.971 58 V HA 0.855 4.978 4.120 0.004 0.000 0.309 58 V C -0.836 175.240 176.094 -0.029 0.000 1.130 58 V CA -0.312 61.963 62.300 -0.041 0.000 0.964 58 V CB 2.260 34.057 31.823 -0.043 0.000 1.029 58 V HN 0.907 nan 8.190 nan 0.000 0.427 59 G N 5.059 113.846 108.800 -0.021 0.000 2.367 59 G HA2 0.670 4.632 3.960 0.004 0.000 0.314 59 G HA3 0.670 4.632 3.960 0.004 0.000 0.314 59 G C -1.338 173.540 174.900 -0.037 0.000 1.130 59 G CA -0.565 44.518 45.100 -0.028 0.000 0.864 59 G HN 0.766 nan 8.290 nan 0.000 0.486 60 L N 1.883 123.064 121.223 -0.070 0.000 2.381 60 L HA 0.378 4.721 4.340 0.004 0.000 0.274 60 L C -0.480 176.334 176.870 -0.092 0.000 0.988 60 L CA -1.016 53.792 54.840 -0.054 0.000 0.824 60 L CB 2.493 44.522 42.059 -0.049 0.000 1.263 60 L HN 0.192 nan 8.230 nan 0.000 0.410 61 V N 2.644 122.576 119.914 0.031 0.000 2.364 61 V HA 0.344 4.466 4.120 0.004 0.000 0.272 61 V C -0.195 176.021 176.094 0.202 0.000 1.036 61 V CA -0.331 61.997 62.300 0.046 0.000 0.880 61 V CB 0.620 32.458 31.823 0.025 0.000 0.991 61 V HN 0.645 nan 8.190 nan 0.000 0.460 62 H N 5.086 124.144 119.070 -0.020 0.000 2.569 62 H HA 0.428 4.986 4.556 0.004 0.000 0.357 62 H C -2.471 172.844 175.328 -0.021 0.000 1.153 62 H CA -2.338 53.698 56.048 -0.019 0.000 1.193 62 H CB 2.605 32.357 29.762 -0.017 0.000 1.602 62 H HN 0.420 nan 8.280 nan 0.000 0.523 63 P HA 0.095 nan 4.420 nan 0.000 0.274 63 P C -0.519 176.805 177.300 0.039 0.000 1.237 63 P CA -0.337 62.785 63.100 0.036 0.000 0.793 63 P CB 0.862 32.564 31.700 0.004 0.000 0.977 64 R N 0.573 121.084 120.500 0.018 0.000 2.410 64 R HA 0.183 4.525 4.340 0.004 0.000 0.288 64 R C 1.538 177.844 176.300 0.010 0.000 1.051 64 R CA -0.092 56.017 56.100 0.014 0.000 1.021 64 R CB 0.470 30.770 30.300 0.001 0.000 1.032 64 R HN 0.554 nan 8.270 nan 0.000 0.481 65 S N 1.640 117.348 115.700 0.012 0.000 2.387 65 S HA -0.100 4.372 4.470 0.004 0.000 0.226 65 S C 1.921 176.524 174.600 0.005 0.000 1.026 65 S CA 0.915 59.119 58.200 0.006 0.000 0.972 65 S CB -0.207 62.996 63.200 0.005 0.000 0.814 65 S HN 0.779 nan 8.310 nan 0.000 0.477 66 G N 2.023 110.828 108.800 0.008 0.000 2.404 66 G HA2 -0.026 3.936 3.960 0.004 0.000 0.215 66 G HA3 -0.026 3.936 3.960 0.004 0.000 0.215 66 G C 1.462 176.366 174.900 0.006 0.000 1.174 66 G CA 0.881 45.986 45.100 0.009 0.000 0.780 66 G HN 0.501 nan 8.290 nan 0.000 0.537 67 L N 0.824 122.050 121.223 0.005 0.000 2.131 67 L HA -0.008 4.335 4.340 0.004 0.000 0.210 67 L C 3.378 180.247 176.870 -0.001 0.000 1.092 67 L CA 0.843 55.684 54.840 0.003 0.000 0.759 67 L CB -0.309 41.751 42.059 0.001 0.000 0.903 67 L HN 0.300 nan 8.230 nan 0.000 0.435 68 A N -0.514 122.305 122.820 -0.002 0.000 1.883 68 A HA -0.220 4.102 4.320 0.004 0.000 0.217 68 A C 2.392 179.973 177.584 -0.005 0.000 1.186 68 A CA 2.524 54.558 52.037 -0.005 0.000 0.624 68 A CB -0.897 18.099 19.000 -0.007 0.000 0.822 68 A HN 0.360 nan 8.150 nan 0.000 0.444 69 T N -0.737 113.815 114.554 -0.003 0.000 2.770 69 T HA -0.058 4.294 4.350 0.004 0.000 0.263 69 T C 2.116 176.815 174.700 -0.001 0.000 1.039 69 T CA 1.292 63.390 62.100 -0.003 0.000 1.142 69 T CB -0.188 68.678 68.868 -0.002 0.000 0.868 69 T HN 0.473 nan 8.240 nan 0.000 0.435 70 R N 0.719 121.220 120.500 0.001 0.000 2.075 70 R HA -0.023 4.319 4.340 0.004 0.000 0.232 70 R C 2.194 178.495 176.300 0.002 0.000 1.126 70 R CA 1.575 57.677 56.100 0.003 0.000 0.963 70 R CB -0.216 30.088 30.300 0.006 0.000 0.858 70 R HN 0.441 nan 8.270 nan 0.000 0.435 71 V N -5.042 114.872 119.914 0.000 0.000 3.398 71 V HA 0.485 4.607 4.120 0.004 0.000 0.298 71 V C 0.726 176.818 176.094 -0.004 0.000 1.496 71 V CA 0.286 62.585 62.300 -0.001 0.000 1.044 71 V CB 0.697 32.519 31.823 -0.001 0.000 0.880 71 V HN 0.383 nan 8.190 nan 0.000 0.443 72 G N 1.132 109.929 108.800 -0.005 0.000 2.136 72 G HA2 -0.230 3.732 3.960 0.004 0.000 0.242 72 G HA3 -0.230 3.732 3.960 0.004 0.000 0.242 72 G C -0.290 174.605 174.900 -0.008 0.000 0.989 72 G CA 0.310 45.406 45.100 -0.007 0.000 0.682 72 G HN 0.804 nan 8.290 nan 0.000 0.522 73 L N 1.471 122.689 121.223 -0.008 0.000 2.360 73 L HA 0.753 5.095 4.340 0.004 0.000 0.276 73 L C 0.491 177.356 176.870 -0.009 0.000 1.121 73 L CA 0.914 55.749 54.840 -0.009 0.000 0.845 73 L CB 1.358 43.412 42.059 -0.008 0.000 1.143 73 L HN 0.320 nan 8.230 nan 0.000 0.452 74 S N 4.374 120.068 115.700 -0.010 0.000 2.806 74 S HA 0.741 5.214 4.470 0.004 0.000 0.306 74 S C -0.949 173.645 174.600 -0.010 0.000 1.167 74 S CA -0.716 57.478 58.200 -0.011 0.000 0.847 74 S CB 0.958 64.150 63.200 -0.015 0.000 1.216 74 S HN 0.472 nan 8.310 nan 0.000 0.532 75 I N 2.108 122.671 120.570 -0.011 0.000 2.447 75 I HA 0.321 4.494 4.170 0.004 0.000 0.287 75 I C 0.817 176.926 176.117 -0.013 0.000 1.023 75 I CA -0.618 60.677 61.300 -0.008 0.000 1.083 75 I CB 2.125 40.124 38.000 -0.001 0.000 1.245 75 I HN 0.459 nan 8.210 nan 0.000 0.434 76 V N 4.312 124.219 119.914 -0.012 0.000 2.343 76 V HA -0.223 3.899 4.120 0.004 0.000 0.247 76 V C 1.711 177.795 176.094 -0.016 0.000 1.051 76 V CA 1.935 64.227 62.300 -0.013 0.000 1.036 76 V CB -0.638 31.178 31.823 -0.011 0.000 0.654 76 V HN 0.952 nan 8.190 nan 0.000 0.451 77 N N -0.358 118.333 118.700 -0.016 0.000 2.295 77 N HA 0.039 4.781 4.740 0.004 0.000 0.221 77 N C 0.439 175.939 175.510 -0.017 0.000 1.129 77 N CA 0.150 53.190 53.050 -0.018 0.000 0.836 77 N CB 0.260 38.734 38.487 -0.021 0.000 1.040 77 N HN 0.321 nan 8.380 nan 0.000 0.494 78 S N 2.319 118.007 115.700 -0.019 0.000 2.562 78 S HA 0.202 4.674 4.470 0.004 0.000 0.281 78 S C -2.098 172.478 174.600 -0.040 0.000 1.333 78 S CA -0.846 57.341 58.200 -0.022 0.000 1.052 78 S CB 0.132 63.309 63.200 -0.040 0.000 0.884 78 S HN 0.292 nan 8.310 nan 0.000 0.506 79 P HA 0.282 nan 4.420 nan 0.000 0.281 79 P C -0.042 177.282 177.300 0.041 0.000 1.252 79 P CA -0.382 62.736 63.100 0.031 0.000 0.778 79 P CB 0.476 32.208 31.700 0.053 0.000 0.895 80 G N 2.046 110.875 108.800 0.047 0.000 2.442 80 G HA2 0.338 4.300 3.960 0.004 0.000 0.249 80 G HA3 0.338 4.300 3.960 0.004 0.000 0.249 80 G C -0.402 174.495 174.900 -0.005 0.000 1.263 80 G CA -0.166 44.936 45.100 0.003 0.000 0.846 80 G HN 0.446 nan 8.290 nan 0.000 0.555 81 T N 3.383 117.914 114.554 -0.038 0.000 2.756 81 T HA 0.351 4.703 4.350 0.004 0.000 0.290 81 T C 0.073 174.720 174.700 -0.087 0.000 0.985 81 T CA -0.311 61.761 62.100 -0.045 0.000 0.955 81 T CB 0.828 69.671 68.868 -0.041 0.000 0.930 81 T HN 0.228 nan 8.240 nan 0.000 0.451 82 I N 3.875 124.403 120.570 -0.070 0.000 2.328 82 I HA 0.301 4.473 4.170 0.004 0.000 0.287 82 I C 0.410 176.512 176.117 -0.026 0.000 1.012 82 I CA -0.905 60.347 61.300 -0.080 0.000 1.195 82 I CB 0.864 38.853 38.000 -0.019 0.000 1.350 82 I HN 0.529 nan 8.210 nan 0.000 0.464 83 D N 4.518 124.905 120.400 -0.021 0.000 2.313 83 D HA 0.242 4.884 4.640 0.004 0.000 0.247 83 D C 1.081 177.428 176.300 0.078 0.000 1.094 83 D CA -0.182 53.830 54.000 0.021 0.000 0.925 83 D CB 1.989 42.806 40.800 0.028 0.000 1.188 83 D HN 0.577 nan 8.370 nan 0.000 0.430 84 A N 1.773 124.620 122.820 0.044 0.000 1.978 84 A HA -0.111 4.211 4.320 0.004 0.000 0.220 84 A C 1.873 179.534 177.584 0.129 0.000 1.170 84 A CA 1.908 53.991 52.037 0.077 0.000 0.636 84 A CB -0.562 18.463 19.000 0.041 0.000 0.810 84 A HN 0.639 nan 8.150 nan 0.000 0.448 85 G N -2.897 105.988 108.800 0.143 0.000 3.042 85 G HA2 0.212 4.175 3.960 0.004 0.000 0.212 85 G HA3 0.212 4.175 3.960 0.004 0.000 0.212 85 G C 0.266 175.255 174.900 0.148 0.000 1.166 85 G CA -0.083 45.100 45.100 0.138 0.000 0.767 85 G HN 0.430 nan 8.290 nan 0.000 0.546 86 Y N 1.625 121.945 120.300 0.032 0.000 2.402 86 Y HA 0.416 4.967 4.550 0.002 0.000 0.333 86 Y C 0.992 176.905 175.900 0.022 0.000 1.076 86 Y CA -0.813 57.301 58.100 0.024 0.000 1.299 86 Y CB 0.835 39.306 38.460 0.018 0.000 1.197 86 Y HN -0.089 nan 8.280 nan 0.000 0.517 87 R N 3.991 124.180 120.500 -0.518 0.000 2.565 87 R HA 0.250 4.592 4.340 0.004 0.000 0.347 87 R C 0.497 176.444 176.300 -0.589 0.000 1.010 87 R CA 0.284 56.146 56.100 -0.397 0.000 1.126 87 R CB 0.529 30.717 30.300 -0.187 0.000 1.331 87 R HN 0.854 nan 8.270 nan 0.000 0.552 88 G N 0.555 108.593 108.800 -1.269 0.000 2.563 88 G HA2 0.107 4.069 3.960 0.004 0.000 0.283 88 G HA3 0.107 4.069 3.960 0.004 0.000 0.283 88 G C -0.588 174.112 174.900 -0.334 0.000 1.309 88 G CA -0.398 44.264 45.100 -0.731 0.000 1.022 88 G HN 0.107 nan 8.290 nan 0.000 0.501 89 E N -0.848 119.337 120.200 -0.025 0.000 2.360 89 E HA 0.137 4.489 4.350 0.004 0.000 0.269 89 E C 0.147 176.897 176.600 0.251 0.000 1.022 89 E CA -0.290 56.167 56.400 0.094 0.000 0.887 89 E CB 0.412 30.155 29.700 0.073 0.000 0.990 89 E HN 0.219 nan 8.360 nan 0.000 0.426 90 I N 4.824 125.521 120.570 0.210 0.000 2.533 90 I HA 0.044 4.216 4.170 0.004 0.000 0.284 90 I C 0.354 176.535 176.117 0.105 0.000 1.109 90 I CA 0.470 61.875 61.300 0.176 0.000 1.412 90 I CB 0.447 38.519 38.000 0.120 0.000 1.396 90 I HN 0.389 nan 8.210 nan 0.000 0.543 91 K N 5.167 125.610 120.400 0.071 0.000 2.318 91 K HA 0.709 5.031 4.320 0.004 0.000 0.249 91 K C -1.313 175.299 176.600 0.021 0.000 0.942 91 K CA -0.818 55.497 56.287 0.046 0.000 0.808 91 K CB 2.868 35.396 32.500 0.046 0.000 1.189 91 K HN 0.246 nan 8.250 nan 0.000 0.428 92 V N 1.591 121.516 119.914 0.019 0.000 2.444 92 V HA 0.350 4.472 4.120 0.004 0.000 0.294 92 V C -0.353 175.745 176.094 0.006 0.000 1.022 92 V CA -0.939 61.367 62.300 0.010 0.000 0.850 92 V CB 1.483 33.314 31.823 0.012 0.000 0.992 92 V HN 0.914 nan 8.190 nan 0.000 0.426 93 A N 6.713 129.533 122.820 -0.000 0.000 3.004 93 A HA 0.531 4.853 4.320 0.004 0.000 0.286 93 A C 0.107 177.688 177.584 -0.004 0.000 1.632 93 A CA -0.210 51.826 52.037 -0.003 0.000 1.339 93 A CB -0.611 18.385 19.000 -0.007 0.000 1.136 93 A HN 0.806 nan 8.150 nan 0.000 0.577 94 L N 1.345 122.567 121.223 -0.003 0.000 2.461 94 L HA 0.385 4.728 4.340 0.004 0.000 0.272 94 L C 0.206 177.071 176.870 -0.007 0.000 1.197 94 L CA 0.258 55.095 54.840 -0.005 0.000 0.836 94 L CB 0.784 42.839 42.059 -0.006 0.000 1.105 94 L HN 0.637 nan 8.230 nan 0.000 0.477 95 I N 2.210 122.775 120.570 -0.009 0.000 2.722 95 I HA 0.280 4.452 4.170 0.004 0.000 0.295 95 I C -0.899 175.212 176.117 -0.010 0.000 1.161 95 I CA -0.640 60.655 61.300 -0.010 0.000 1.032 95 I CB 2.239 40.234 38.000 -0.009 0.000 1.244 95 I HN 0.519 nan 8.210 nan 0.000 0.421 96 N N 7.249 125.942 118.700 -0.011 0.000 2.500 96 N HA 0.307 5.050 4.740 0.004 0.000 0.236 96 N C -0.081 175.423 175.510 -0.009 0.000 1.022 96 N CA -0.174 52.869 53.050 -0.011 0.000 0.935 96 N CB 0.695 39.175 38.487 -0.012 0.000 1.147 96 N HN 0.682 nan 8.380 nan 0.000 0.512 97 L N 1.254 122.471 121.223 -0.009 0.000 2.611 97 L HA 0.203 4.545 4.340 0.004 0.000 0.229 97 L C 0.416 177.281 176.870 -0.008 0.000 1.137 97 L CA -0.126 54.709 54.840 -0.009 0.000 0.901 97 L CB -0.338 41.715 42.059 -0.010 0.000 1.098 97 L HN 0.450 nan 8.230 nan 0.000 0.456 98 D N 0.491 120.887 120.400 -0.007 0.000 2.341 98 D HA 0.094 4.737 4.640 0.004 0.000 0.245 98 D C -1.436 174.861 176.300 -0.006 0.000 1.106 98 D CA -1.461 52.535 54.000 -0.006 0.000 0.905 98 D CB 1.433 42.230 40.800 -0.005 0.000 1.202 98 D HN -0.136 nan 8.370 nan 0.000 0.426 99 P HA 0.106 nan 4.420 nan 0.000 0.231 99 P C -0.157 177.141 177.300 -0.004 0.000 1.168 99 P CA 0.572 63.669 63.100 -0.004 0.000 0.779 99 P CB 0.531 32.228 31.700 -0.004 0.000 0.844 100 A N -1.704 121.114 122.820 -0.003 0.000 2.167 100 A HA 0.593 4.915 4.320 0.004 0.000 0.184 100 A C 0.895 178.477 177.584 -0.003 0.000 1.675 100 A CA 0.424 52.459 52.037 -0.003 0.000 1.215 100 A CB -0.221 18.778 19.000 -0.002 0.000 1.427 100 A HN 0.141 nan 8.150 nan 0.000 0.457 101 A N 2.164 124.982 122.820 -0.003 0.000 2.276 101 A HA 0.684 5.006 4.320 0.004 0.000 0.316 101 A C -2.710 174.871 177.584 -0.005 0.000 1.229 101 A CA -1.717 50.319 52.037 -0.003 0.000 0.851 101 A CB 0.247 19.246 19.000 -0.001 0.000 1.165 101 A HN 0.192 nan 8.150 nan 0.000 0.513 102 P HA 0.311 nan 4.420 nan 0.000 0.272 102 P C -0.757 176.534 177.300 -0.015 0.000 1.223 102 P CA 0.097 63.190 63.100 -0.011 0.000 0.784 102 P CB 0.818 32.511 31.700 -0.011 0.000 0.923 103 I N 1.363 121.919 120.570 -0.023 0.000 2.378 103 I HA 0.241 4.413 4.170 0.004 0.000 0.291 103 I C -0.055 176.027 176.117 -0.057 0.000 0.992 103 I CA -1.074 60.207 61.300 -0.031 0.000 1.154 103 I CB 1.907 39.891 38.000 -0.027 0.000 1.315 103 I HN -0.019 nan 8.210 nan 0.000 0.448 104 V N 7.372 127.237 119.914 -0.083 0.000 2.370 104 V HA 0.316 4.439 4.120 0.004 0.000 0.279 104 V C 0.056 176.003 176.094 -0.244 0.000 1.029 104 V CA -0.640 61.554 62.300 -0.178 0.000 0.870 104 V CB 1.692 33.394 31.823 -0.203 0.000 0.984 104 V HN 0.381 nan 8.190 nan 0.000 0.451 105 V N 5.144 124.913 119.914 -0.243 0.000 2.394 105 V HA 0.424 4.547 4.120 0.004 0.000 0.282 105 V C -0.322 175.605 176.094 -0.278 0.000 1.031 105 V CA -0.605 61.583 62.300 -0.186 0.000 0.881 105 V CB 1.298 33.078 31.823 -0.073 0.000 0.982 105 V HN 0.899 nan 8.190 nan 0.000 0.451 106 H N 2.771 121.858 119.070 0.029 0.000 2.499 106 H HA 0.482 5.040 4.556 0.004 0.000 0.340 106 H C 0.404 175.758 175.328 0.043 0.000 1.148 106 H CA -0.782 55.285 56.048 0.031 0.000 1.215 106 H CB 0.974 30.754 29.762 0.029 0.000 1.529 106 H HN 0.604 nan 8.280 nan 0.000 0.510 107 R N 1.460 122.061 120.500 0.169 0.000 2.523 107 R HA 0.021 4.364 4.340 0.004 0.000 0.281 107 R C 0.635 177.009 176.300 0.125 0.000 0.969 107 R CA 1.389 57.559 56.100 0.117 0.000 1.093 107 R CB -0.342 30.006 30.300 0.079 0.000 0.917 107 R HN 1.063 nan 8.270 nan 0.000 0.408 108 G N 2.799 111.683 108.800 0.139 0.000 2.195 108 G HA2 -0.234 3.728 3.960 0.004 0.000 0.246 108 G HA3 -0.234 3.728 3.960 0.004 0.000 0.246 108 G C -0.385 174.697 174.900 0.303 0.000 0.984 108 G CA 0.221 45.423 45.100 0.170 0.000 0.633 108 G HN 0.691 nan 8.290 nan 0.000 0.525 109 D N 0.529 121.062 120.400 0.222 0.000 2.362 109 D HA 0.458 5.100 4.640 0.004 0.000 0.242 109 D C 0.962 177.317 176.300 0.093 0.000 1.132 109 D CA -0.011 54.085 54.000 0.159 0.000 0.907 109 D CB 0.460 41.327 40.800 0.111 0.000 1.195 109 D HN 0.330 nan 8.370 nan 0.000 0.429 110 R N 1.553 122.029 120.500 -0.040 0.000 2.202 110 R HA 0.303 4.646 4.340 0.004 0.000 0.334 110 R C 0.854 177.093 176.300 -0.102 0.000 1.036 110 R CA -0.161 55.807 56.100 -0.219 0.000 0.878 110 R CB 0.585 30.703 30.300 -0.304 0.000 1.067 110 R HN 0.501 nan 8.270 nan 0.000 0.457 111 I N -1.350 119.168 120.570 -0.086 0.000 4.154 111 I HA 0.513 4.686 4.170 0.004 0.000 0.334 111 I C 0.222 176.320 176.117 -0.032 0.000 1.371 111 I CA -0.250 61.029 61.300 -0.036 0.000 1.110 111 I CB 0.872 38.866 38.000 -0.010 0.000 1.085 111 I HN 0.444 nan 8.210 nan 0.000 0.398 112 A N 1.571 124.361 122.820 -0.051 0.000 2.540 112 A HA 0.684 5.006 4.320 0.004 0.000 0.291 112 A C -1.723 175.834 177.584 -0.045 0.000 1.083 112 A CA -0.666 51.356 52.037 -0.025 0.000 0.650 112 A CB 1.003 20.000 19.000 -0.006 0.000 1.292 112 A HN 0.365 nan 8.150 nan 0.000 0.435 113 Q N -0.020 119.767 119.800 -0.020 0.000 2.397 113 Q HA 0.763 5.105 4.340 0.004 0.000 0.275 113 Q C -1.845 174.112 176.000 -0.072 0.000 1.090 113 Q CA -0.844 54.930 55.803 -0.048 0.000 0.809 113 Q CB 2.136 30.855 28.738 -0.033 0.000 1.362 113 Q HN 0.949 nan 8.270 nan 0.000 0.431 114 L N 2.767 123.939 121.223 -0.084 0.000 2.305 114 L HA 0.479 4.822 4.340 0.004 0.000 0.284 114 L C -1.807 174.984 176.870 -0.131 0.000 1.013 114 L CA -0.489 54.291 54.840 -0.100 0.000 0.819 114 L CB 1.280 43.311 42.059 -0.046 0.000 1.227 114 L HN 0.695 nan 8.230 nan 0.000 0.417 115 L N 5.294 126.389 121.223 -0.212 0.000 2.344 115 L HA 0.684 5.026 4.340 0.004 0.000 0.272 115 L C -0.513 176.289 176.870 -0.113 0.000 1.035 115 L CA -0.463 54.267 54.840 -0.185 0.000 0.807 115 L CB 2.003 43.883 42.059 -0.298 0.000 1.237 115 L HN 0.317 nan 8.230 nan 0.000 0.442 116 V N 1.705 121.577 119.914 -0.071 0.000 2.531 116 V HA 0.578 4.701 4.120 0.004 0.000 0.301 116 V C -0.485 175.588 176.094 -0.035 0.000 1.034 116 V CA -0.630 61.644 62.300 -0.043 0.000 0.865 116 V CB 1.663 33.472 31.823 -0.023 0.000 0.995 116 V HN 0.758 nan 8.190 nan 0.000 0.424 117 Q N 2.804 122.586 119.800 -0.032 0.000 2.421 117 Q HA 0.578 4.920 4.340 0.004 0.000 0.280 117 Q C -0.777 175.207 176.000 -0.026 0.000 1.085 117 Q CA -1.023 54.766 55.803 -0.023 0.000 0.807 117 Q CB 3.173 31.901 28.738 -0.018 0.000 1.405 117 Q HN 0.612 nan 8.270 nan 0.000 0.419 118 R N 0.271 120.757 120.500 -0.022 0.000 2.694 118 R HA 0.387 4.729 4.340 0.004 0.000 0.268 118 R C -0.598 175.679 176.300 -0.039 0.000 1.061 118 R CA -0.107 55.974 56.100 -0.031 0.000 1.133 118 R CB 0.732 31.021 30.300 -0.019 0.000 1.020 118 R HN 0.307 nan 8.270 nan 0.000 0.475 119 V N 1.603 121.482 119.914 -0.059 0.000 2.925 119 V HA 0.195 4.317 4.120 0.004 0.000 0.311 119 V C -1.057 174.997 176.094 -0.066 0.000 1.104 119 V CA -0.818 61.445 62.300 -0.061 0.000 0.954 119 V CB 2.320 34.098 31.823 -0.074 0.000 1.022 119 V HN 0.662 nan 8.190 nan 0.000 0.427 120 E N 5.380 125.551 120.200 -0.047 0.000 2.152 120 E HA 0.308 4.660 4.350 0.004 0.000 0.285 120 E C -0.836 175.736 176.600 -0.048 0.000 1.043 120 E CA -0.109 56.268 56.400 -0.038 0.000 0.839 120 E CB 1.289 30.978 29.700 -0.019 0.000 1.069 120 E HN 0.525 nan 8.360 nan 0.000 0.399 121 L N 4.068 125.257 121.223 -0.056 0.000 2.334 121 L HA 0.153 4.496 4.340 0.004 0.000 0.286 121 L C 0.379 177.245 176.870 -0.008 0.000 1.108 121 L CA -0.809 54.000 54.840 -0.052 0.000 0.875 121 L CB 0.225 42.225 42.059 -0.098 0.000 1.246 121 L HN 0.222 nan 8.230 nan 0.000 0.439 122 V N 0.268 120.180 119.914 -0.004 0.000 2.785 122 V HA 0.387 4.510 4.120 0.004 0.000 0.300 122 V C 0.060 176.165 176.094 0.019 0.000 1.062 122 V CA -0.817 61.489 62.300 0.009 0.000 1.029 122 V CB 1.677 33.505 31.823 0.009 0.000 1.024 122 V HN 0.787 nan 8.190 nan 0.000 0.477 123 E N 2.710 122.924 120.200 0.024 0.000 2.081 123 E HA 0.450 4.803 4.350 0.004 0.000 0.281 123 E C -1.111 175.504 176.600 0.026 0.000 0.986 123 E CA -0.787 55.629 56.400 0.027 0.000 0.796 123 E CB 1.196 30.913 29.700 0.028 0.000 1.085 123 E HN 0.675 nan 8.360 nan 0.000 0.398 124 L N 4.404 125.642 121.223 0.025 0.000 2.397 124 L HA 0.208 4.550 4.340 0.004 0.000 0.271 124 L C -0.525 176.361 176.870 0.026 0.000 1.148 124 L CA -0.098 54.759 54.840 0.028 0.000 0.825 124 L CB 1.486 43.560 42.059 0.025 0.000 1.117 124 L HN 0.441 nan 8.230 nan 0.000 0.456 125 V N 3.024 122.957 119.914 0.030 0.000 2.376 125 V HA 0.267 4.389 4.120 0.004 0.000 0.287 125 V C 0.078 176.181 176.094 0.015 0.000 1.015 125 V CA -0.904 61.410 62.300 0.023 0.000 0.834 125 V CB 1.376 33.215 31.823 0.027 0.000 1.001 125 V HN 0.747 nan 8.190 nan 0.000 0.428 126 E N 3.930 124.130 120.200 -0.000 0.000 2.344 126 E HA 0.442 4.795 4.350 0.004 0.000 0.270 126 E C -0.500 176.078 176.600 -0.037 0.000 1.021 126 E CA -0.285 56.102 56.400 -0.021 0.000 0.887 126 E CB 1.351 31.038 29.700 -0.023 0.000 0.997 126 E HN 0.650 nan 8.360 nan 0.000 0.429 127 V N 1.458 121.325 119.914 -0.077 0.000 2.960 127 V HA 0.358 4.480 4.120 0.004 0.000 0.315 127 V C 0.803 176.809 176.094 -0.147 0.000 1.087 127 V CA 0.000 62.241 62.300 -0.099 0.000 0.982 127 V CB 1.608 33.374 31.823 -0.095 0.000 1.039 127 V HN 0.767 nan 8.190 nan 0.000 0.437 128 S N 1.098 116.727 115.700 -0.118 0.000 2.461 128 S HA 0.165 4.637 4.470 0.004 0.000 0.228 128 S C 0.799 175.295 174.600 -0.173 0.000 1.005 128 S CA 0.562 58.689 58.200 -0.121 0.000 0.942 128 S CB -0.566 62.590 63.200 -0.074 0.000 0.776 128 S HN 2.001 nan 8.310 nan 0.000 0.514 129 S N -1.194 114.379 115.700 -0.212 0.000 2.567 129 S HA 0.577 5.049 4.470 0.004 0.000 0.270 129 S C -0.129 174.315 174.600 -0.261 0.000 1.152 129 S CA -0.936 57.103 58.200 -0.269 0.000 0.835 129 S CB -0.271 62.863 63.200 -0.111 0.000 1.115 129 S HN 0.034 nan 8.310 nan 0.000 0.459 130 F N 1.374 121.324 119.950 0.000 0.000 2.234 130 F HA -0.006 4.523 4.527 0.004 0.000 0.299 130 F C 1.882 177.682 175.800 0.000 0.000 1.087 130 F CA 1.371 59.371 58.000 0.000 0.000 1.340 130 F CB -0.452 38.548 39.000 -0.000 0.000 1.031 130 F HN 0.670 nan 8.300 nan 0.000 0.500 131 D N 0.126 120.623 120.400 0.162 0.000 2.133 131 D HA -0.223 4.420 4.640 0.004 0.000 0.195 131 D C 1.800 178.136 176.300 0.060 0.000 0.997 131 D CA 1.333 55.388 54.000 0.090 0.000 0.840 131 D CB -0.457 40.377 40.800 0.056 0.000 0.947 131 D HN 0.114 nan 8.370 nan 0.000 0.452 132 E N 0.559 120.779 120.200 0.034 0.000 2.065 132 E HA -0.168 4.184 4.350 0.004 0.000 0.201 132 E C 2.084 178.705 176.600 0.036 0.000 1.016 132 E CA 1.567 57.978 56.400 0.018 0.000 0.818 132 E CB -0.652 29.040 29.700 -0.012 0.000 0.749 132 E HN 0.359 nan 8.360 nan 0.000 0.453 133 A N -0.732 122.126 122.820 0.063 0.000 2.209 133 A HA 0.223 4.545 4.320 0.004 0.000 0.212 133 A C 1.449 179.076 177.584 0.071 0.000 1.158 133 A CA 1.085 53.169 52.037 0.077 0.000 0.742 133 A CB -0.623 18.453 19.000 0.128 0.000 0.790 133 A HN 0.367 nan 8.150 nan 0.000 0.472 134 G N -1.232 107.610 108.800 0.070 0.000 2.326 134 G HA2 -0.167 3.795 3.960 0.004 0.000 0.286 134 G HA3 -0.167 3.795 3.960 0.004 0.000 0.286 134 G C 0.060 174.994 174.900 0.057 0.000 1.096 134 G CA 0.310 45.443 45.100 0.054 0.000 1.003 134 G HN 0.710 nan 8.290 nan 0.000 0.503 135 L N -1.173 120.104 121.223 0.089 0.000 3.425 135 L HA 0.468 4.810 4.340 0.004 0.000 0.330 135 L C 1.786 178.676 176.870 0.033 0.000 1.317 135 L CA 0.338 55.209 54.840 0.052 0.000 0.940 135 L CB 0.068 42.163 42.059 0.061 0.000 1.378 135 L HN 0.390 nan 8.230 nan 0.000 0.611 136 A N -0.580 122.279 122.820 0.064 0.000 1.859 136 A HA 0.045 4.368 4.320 0.004 0.000 0.212 136 A C 1.326 178.916 177.584 0.010 0.000 1.238 136 A CA 0.717 52.795 52.037 0.068 0.000 0.613 136 A CB -0.063 18.993 19.000 0.093 0.000 0.904 136 A HN 0.255 nan 8.150 nan 0.000 0.457 137 S N 1.095 116.799 115.700 0.008 0.000 2.414 137 S HA 0.422 4.894 4.470 0.004 0.000 0.290 137 S C 0.234 174.822 174.600 -0.020 0.000 1.160 137 S CA 0.312 58.511 58.200 -0.002 0.000 1.069 137 S CB -0.622 62.580 63.200 0.003 0.000 1.012 137 S HN 0.833 nan 8.310 nan 0.000 0.510 138 T N 1.016 115.552 114.554 -0.030 0.000 2.858 138 T HA 0.456 4.808 4.350 0.004 0.000 0.285 138 T C 1.293 175.974 174.700 -0.030 0.000 1.052 138 T CA -0.125 61.952 62.100 -0.039 0.000 1.009 138 T CB 0.833 69.662 68.868 -0.066 0.000 1.241 138 T HN 0.638 nan 8.240 nan 0.000 0.542 139 S N -0.434 115.248 115.700 -0.032 0.000 2.500 139 S HA -0.021 4.451 4.470 0.004 0.000 0.239 139 S C 1.531 176.116 174.600 -0.025 0.000 0.989 139 S CA 0.491 58.676 58.200 -0.026 0.000 0.951 139 S CB -0.459 62.725 63.200 -0.026 0.000 0.759 139 S HN 0.739 nan 8.310 nan 0.000 0.523 140 R N 0.043 120.524 120.500 -0.031 0.000 3.007 140 R HA 0.480 4.822 4.340 0.004 0.000 0.162 140 R C 1.277 177.562 176.300 -0.025 0.000 1.083 140 R CA 0.475 56.558 56.100 -0.029 0.000 1.093 140 R CB -0.224 30.053 30.300 -0.037 0.000 1.305 140 R HN 0.463 nan 8.270 nan 0.000 0.511 141 G N 1.511 110.291 108.800 -0.034 0.000 2.545 141 G HA2 -0.240 3.722 3.960 0.004 0.000 0.216 141 G HA3 -0.240 3.722 3.960 0.004 0.000 0.216 141 G C -0.988 173.901 174.900 -0.020 0.000 1.314 141 G CA 0.042 45.128 45.100 -0.023 0.000 0.906 141 G HN 0.362 nan 8.290 nan 0.000 0.563 142 D N 1.539 121.942 120.400 0.005 0.000 2.395 142 D HA 0.432 5.074 4.640 0.004 0.000 0.250 142 D C 0.936 177.239 176.300 0.006 0.000 1.203 142 D CA 1.158 55.167 54.000 0.015 0.000 0.872 142 D CB -0.171 40.652 40.800 0.038 0.000 0.941 142 D HN 0.838 nan 8.370 nan 0.000 0.504 143 G N -0.486 108.311 108.800 -0.005 0.000 2.417 143 G HA2 0.611 4.574 3.960 0.004 0.000 0.320 143 G HA3 0.611 4.574 3.960 0.004 0.000 0.320 143 G C -0.022 174.871 174.900 -0.011 0.000 1.204 143 G CA -0.641 44.456 45.100 -0.006 0.000 0.923 143 G HN 0.188 nan 8.290 nan 0.000 0.466 144 G N 0.000 108.795 108.800 -0.008 0.000 5.446 144 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 144 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 144 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 144 G HN 0.000 nan 8.290 nan 0.000 0.925