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 3ie5_1_B DATA FIRST_RESID -5 DATA SEQUENCE IDPFTXMAAY TIVKEEESPI APHRLFKALV LERHQVLVKA QPHVFKSGEI DATA SEQUENCE IEGDGGVGTV TKITFVDGHP LTYMLHKFDE IDAANFYCKY TLFEGDVLRD DATA SEQUENCE NIEKVVYEVK LEAVGGGSKG KITVTYHPKP GCTVNEEEVK IGEKKAYEFY DATA SEQUENCE KQVEEYLAAN PEVFA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -5 I HA 0.000 nan 4.170 nan 0.000 0.288 -5 I C 0.000 176.096 176.117 -0.034 0.000 1.063 -5 I CA 0.000 61.276 61.300 -0.041 0.000 1.566 -5 I CB 0.000 37.961 38.000 -0.064 0.000 1.214 -4 D N 4.549 124.937 120.400 -0.019 0.000 2.365 -4 D HA 0.401 5.031 4.640 -0.018 0.000 0.237 -4 D C -1.819 174.445 176.300 -0.061 0.000 1.190 -4 D CA -2.227 51.775 54.000 0.003 0.000 0.867 -4 D CB 1.581 42.411 40.800 0.050 0.000 1.050 -4 D HN 0.334 nan 8.370 nan 0.000 0.491 -3 P HA -0.071 nan 4.420 nan 0.000 0.221 -3 P C 0.563 177.572 177.300 -0.484 0.000 1.145 -3 P CA 0.798 63.661 63.100 -0.395 0.000 0.795 -3 P CB -0.052 31.277 31.700 -0.619 0.000 0.775 -2 F N -0.623 119.335 119.950 0.014 0.000 2.692 -2 F HA 0.125 4.643 4.527 -0.015 0.000 0.303 -2 F C 1.573 177.383 175.800 0.017 0.000 1.114 -2 F CA 0.031 58.042 58.000 0.018 0.000 1.361 -2 F CB -1.174 37.835 39.000 0.016 0.000 1.063 -2 F HN -0.110 nan 8.300 nan 0.000 0.550 2 A N 3.330 126.166 122.820 0.025 0.000 2.063 2 A HA 0.833 5.143 4.320 -0.018 0.000 0.211 2 A C 0.506 178.119 177.584 0.047 0.000 1.177 2 A CA 0.915 52.990 52.037 0.063 0.000 0.759 2 A CB 0.320 19.358 19.000 0.064 0.000 0.857 2 A HN 1.319 nan 8.150 nan 0.000 0.468 3 A N -1.504 121.302 122.820 -0.024 0.000 2.577 3 A HA 0.580 4.889 4.320 -0.018 0.000 0.297 3 A C -1.630 175.934 177.584 -0.035 0.000 1.060 3 A CA -0.271 51.693 52.037 -0.121 0.000 0.697 3 A CB 0.481 19.366 19.000 -0.193 0.000 1.281 3 A HN 0.520 nan 8.150 nan 0.000 0.402 4 Y N 1.453 121.684 120.300 -0.115 0.000 2.326 4 Y HA 0.584 5.132 4.550 -0.003 0.000 0.329 4 Y C -0.285 175.597 175.900 -0.029 0.000 0.973 4 Y CA -0.202 57.858 58.100 -0.068 0.000 1.162 4 Y CB 1.955 40.367 38.460 -0.080 0.000 1.147 4 Y HN 0.667 nan 8.280 nan 0.000 0.456 5 T N 7.049 121.752 114.554 0.250 0.000 2.829 5 T HA 0.566 4.905 4.350 -0.018 0.000 0.280 5 T C -0.626 174.193 174.700 0.197 0.000 0.999 5 T CA -0.506 61.690 62.100 0.159 0.000 0.983 5 T CB 1.012 69.904 68.868 0.040 0.000 0.968 5 T HN 0.445 nan 8.240 nan 0.000 0.446 6 I N 2.559 123.227 120.570 0.162 0.000 2.569 6 I HA 0.555 4.714 4.170 -0.018 0.000 0.296 6 I C -0.745 175.423 176.117 0.085 0.000 1.028 6 I CA -1.177 60.201 61.300 0.130 0.000 1.082 6 I CB 2.218 40.295 38.000 0.127 0.000 1.264 6 I HN 0.250 nan 8.210 nan 0.000 0.429 7 V N 5.943 125.897 119.914 0.066 0.000 2.448 7 V HA 0.488 4.597 4.120 -0.018 0.000 0.295 7 V C -0.271 175.850 176.094 0.046 0.000 1.025 7 V CA -0.763 61.569 62.300 0.053 0.000 0.859 7 V CB 1.889 33.738 31.823 0.043 0.000 0.988 7 V HN 0.586 nan 8.190 nan 0.000 0.431 8 K N 3.496 123.922 120.400 0.043 0.000 2.371 8 K HA 0.674 4.983 4.320 -0.018 0.000 0.251 8 K C -0.882 175.726 176.600 0.014 0.000 0.934 8 K CA -0.614 55.690 56.287 0.028 0.000 0.798 8 K CB 3.153 35.673 32.500 0.033 0.000 1.204 8 K HN 0.792 nan 8.250 nan 0.000 0.427 9 E N 1.576 121.782 120.200 0.011 0.000 2.293 9 E HA 0.301 4.640 4.350 -0.018 0.000 0.270 9 E C -1.182 175.426 176.600 0.012 0.000 0.879 9 E CA -0.446 55.959 56.400 0.009 0.000 0.756 9 E CB 1.566 31.281 29.700 0.025 0.000 1.208 9 E HN 0.318 nan 8.360 nan 0.000 0.428 10 E N 1.895 122.099 120.200 0.006 0.000 2.383 10 E HA 0.286 4.625 4.350 -0.018 0.000 0.275 10 E C -1.325 175.322 176.600 0.079 0.000 0.918 10 E CA -0.761 55.673 56.400 0.057 0.000 0.764 10 E CB 1.967 31.705 29.700 0.063 0.000 1.252 10 E HN 0.418 nan 8.360 nan 0.000 0.449 11 E N 0.403 120.661 120.200 0.097 0.000 2.277 11 E HA 0.551 4.890 4.350 -0.018 0.000 0.274 11 E C -0.643 176.023 176.600 0.110 0.000 1.022 11 E CA -0.446 56.004 56.400 0.084 0.000 0.853 11 E CB 1.580 31.318 29.700 0.062 0.000 1.086 11 E HN 0.222 nan 8.360 nan 0.000 0.397 12 S N 1.427 117.176 115.700 0.082 0.000 2.546 12 S HA 0.444 4.903 4.470 -0.018 0.000 0.274 12 S C -2.286 172.325 174.600 0.017 0.000 1.121 12 S CA -1.646 56.591 58.200 0.063 0.000 0.887 12 S CB 1.140 64.392 63.200 0.086 0.000 1.094 12 S HN 0.286 nan 8.310 nan 0.000 0.474 13 P HA 0.137 nan 4.420 nan 0.000 0.233 13 P C 0.123 177.405 177.300 -0.030 0.000 1.167 13 P CA 0.237 63.328 63.100 -0.015 0.000 0.770 13 P CB -0.108 31.579 31.700 -0.021 0.000 0.837 14 I N 0.862 121.406 120.570 -0.044 0.000 2.474 14 I HA 0.219 4.378 4.170 -0.018 0.000 0.287 14 I C 1.101 177.173 176.117 -0.075 0.000 1.048 14 I CA -1.616 59.644 61.300 -0.066 0.000 1.383 14 I CB 0.244 38.193 38.000 -0.086 0.000 1.412 14 I HN -0.103 nan 8.210 nan 0.000 0.531 15 A N 9.274 132.040 122.820 -0.090 0.000 2.445 15 A HA 0.320 4.629 4.320 -0.018 0.000 0.242 15 A C -1.288 176.177 177.584 -0.197 0.000 1.075 15 A CA -0.801 51.181 52.037 -0.092 0.000 0.777 15 A CB -0.338 18.666 19.000 0.006 0.000 1.013 15 A HN 0.631 nan 8.150 nan 0.000 0.493 16 P HA -0.204 nan 4.420 nan 0.000 0.219 16 P C 1.103 178.094 177.300 -0.514 0.000 1.150 16 P CA 1.815 64.575 63.100 -0.568 0.000 0.814 16 P CB -0.296 30.679 31.700 -1.208 0.000 0.787 17 H N 0.727 119.566 119.070 -0.384 0.000 2.421 17 H HA 0.025 4.571 4.556 -0.018 0.000 0.298 17 H C 1.723 177.103 175.328 0.087 0.000 1.087 17 H CA 0.963 57.031 56.048 0.035 0.000 1.330 17 H CB -0.712 29.164 29.762 0.190 0.000 1.388 17 H HN 0.100 nan 8.280 nan 0.000 0.526 18 R N 0.410 120.584 120.500 -0.544 0.000 2.073 18 R HA 0.073 4.402 4.340 -0.018 0.000 0.229 18 R C 2.900 179.170 176.300 -0.051 0.000 1.120 18 R CA 1.061 57.002 56.100 -0.265 0.000 0.967 18 R CB -0.063 30.071 30.300 -0.276 0.000 0.862 18 R HN 0.258 nan 8.270 nan 0.000 0.436 19 L N -0.331 120.854 121.223 -0.064 0.000 2.093 19 L HA -0.153 4.177 4.340 -0.018 0.000 0.208 19 L C 2.242 179.139 176.870 0.045 0.000 1.085 19 L CA 1.033 55.873 54.840 0.000 0.000 0.755 19 L CB -0.300 41.773 42.059 0.022 0.000 0.904 19 L HN 0.124 nan 8.230 nan 0.000 0.435 20 F N 0.871 120.775 119.950 -0.076 0.000 2.206 20 F HA -0.173 4.343 4.527 -0.019 0.000 0.298 20 F C 2.545 178.292 175.800 -0.089 0.000 1.090 20 F CA 1.481 59.468 58.000 -0.022 0.000 1.323 20 F CB -0.003 39.064 39.000 0.112 0.000 1.028 20 F HN -0.139 nan 8.300 nan 0.000 0.492 21 K N 0.295 120.675 120.400 -0.034 0.000 2.057 21 K HA -0.067 4.243 4.320 -0.018 0.000 0.206 21 K C 2.157 178.463 176.600 -0.489 0.000 1.050 21 K CA 1.292 57.376 56.287 -0.337 0.000 0.935 21 K CB -0.375 31.809 32.500 -0.526 0.000 0.715 21 K HN 0.232 nan 8.250 nan 0.000 0.439 22 A N 0.471 123.109 122.820 -0.304 0.000 1.929 22 A HA -0.001 4.309 4.320 -0.018 0.000 0.216 22 A C 1.890 179.407 177.584 -0.112 0.000 1.176 22 A CA 1.118 53.108 52.037 -0.077 0.000 0.628 22 A CB -0.278 18.807 19.000 0.141 0.000 0.816 22 A HN 0.327 nan 8.150 nan 0.000 0.444 23 L N -1.323 119.810 121.223 -0.149 0.000 2.616 23 L HA 0.125 4.455 4.340 -0.018 0.000 0.229 23 L C 1.355 178.094 176.870 -0.219 0.000 1.110 23 L CA -0.063 54.711 54.840 -0.110 0.000 0.884 23 L CB 0.715 42.745 42.059 -0.048 0.000 1.115 23 L HN 0.222 nan 8.230 nan 0.000 0.481 24 V N -1.413 118.249 119.914 -0.419 0.000 3.449 24 V HA 0.027 4.136 4.120 -0.018 0.000 0.208 24 V C 1.818 177.626 176.094 -0.478 0.000 1.269 24 V CA 0.045 61.967 62.300 -0.631 0.000 1.301 24 V CB 0.209 31.357 31.823 -1.125 0.000 1.306 24 V HN 0.077 nan 8.190 nan 0.000 0.531 25 L N 0.256 121.176 121.223 -0.505 0.000 2.046 25 L HA -0.039 4.290 4.340 -0.018 0.000 0.208 25 L C 1.710 178.568 176.870 -0.020 0.000 1.077 25 L CA 1.432 56.157 54.840 -0.192 0.000 0.747 25 L CB -0.218 41.740 42.059 -0.168 0.000 0.896 25 L HN 0.384 nan 8.230 nan 0.000 0.432 26 E N -0.181 119.912 120.200 -0.177 0.000 2.651 26 E HA 0.041 4.380 4.350 -0.018 0.000 0.208 26 E C 1.541 177.969 176.600 -0.286 0.000 0.997 26 E CA -0.116 56.137 56.400 -0.245 0.000 1.020 26 E CB 0.467 29.999 29.700 -0.281 0.000 1.052 26 E HN 0.485 nan 8.360 nan 0.000 0.465 27 R N 1.204 121.604 120.500 -0.166 0.000 2.117 27 R HA -0.191 4.138 4.340 -0.018 0.000 0.243 27 R C 1.992 178.155 176.300 -0.228 0.000 1.143 27 R CA 1.803 57.815 56.100 -0.146 0.000 0.968 27 R CB -0.971 29.202 30.300 -0.211 0.000 0.863 27 R HN 0.254 nan 8.270 nan 0.000 0.444 28 H N 0.424 119.334 119.070 -0.266 0.000 2.421 28 H HA -0.047 4.498 4.556 -0.018 0.000 0.298 28 H C 1.341 176.528 175.328 -0.236 0.000 1.087 28 H CA 1.448 57.317 56.048 -0.298 0.000 1.330 28 H CB -0.287 29.325 29.762 -0.251 0.000 1.388 28 H HN 0.474 nan 8.280 nan 0.000 0.526 29 Q N 0.504 119.936 119.800 -0.614 0.000 2.165 29 Q HA 0.052 4.381 4.340 -0.018 0.000 0.197 29 Q C 2.741 178.619 176.000 -0.204 0.000 0.952 29 Q CA 0.841 56.431 55.803 -0.355 0.000 0.848 29 Q CB 0.385 28.909 28.738 -0.357 0.000 0.931 29 Q HN 0.262 nan 8.270 nan 0.000 0.470 30 V N 1.585 121.406 119.914 -0.155 0.000 2.407 30 V HA -0.241 3.869 4.120 -0.018 0.000 0.248 30 V C 2.224 178.338 176.094 0.033 0.000 1.055 30 V CA 1.386 63.678 62.300 -0.013 0.000 1.049 30 V CB -0.459 31.414 31.823 0.085 0.000 0.662 30 V HN 0.312 nan 8.190 nan 0.000 0.455 31 L N -0.543 120.602 121.223 -0.131 0.000 2.083 31 L HA -0.165 4.164 4.340 -0.018 0.000 0.209 31 L C 2.424 179.175 176.870 -0.197 0.000 1.083 31 L CA 1.207 55.815 54.840 -0.386 0.000 0.752 31 L CB -0.405 41.129 42.059 -0.876 0.000 0.899 31 L HN 0.207 nan 8.230 nan 0.000 0.433 32 V N -0.280 119.526 119.914 -0.180 0.000 2.358 32 V HA -0.302 3.807 4.120 -0.018 0.000 0.246 32 V C 2.472 178.563 176.094 -0.004 0.000 1.047 32 V CA 1.826 64.100 62.300 -0.043 0.000 1.035 32 V CB -0.491 31.292 31.823 -0.066 0.000 0.658 32 V HN 0.428 nan 8.190 nan 0.000 0.452 33 K N 0.282 120.657 120.400 -0.043 0.000 2.097 33 K HA -0.162 4.147 4.320 -0.018 0.000 0.206 33 K C 2.157 178.742 176.600 -0.026 0.000 1.049 33 K CA 1.526 57.779 56.287 -0.058 0.000 0.933 33 K CB -0.288 32.130 32.500 -0.135 0.000 0.717 33 K HN 0.435 nan 8.250 nan 0.000 0.442 34 A N 0.457 123.295 122.820 0.029 0.000 1.930 34 A HA -0.094 4.216 4.320 -0.018 0.000 0.217 34 A C 0.785 178.466 177.584 0.163 0.000 1.175 34 A CA 1.121 53.222 52.037 0.107 0.000 0.627 34 A CB 0.007 19.190 19.000 0.305 0.000 0.815 34 A HN 0.438 nan 8.150 nan 0.000 0.443 35 Q N -0.919 118.976 119.800 0.159 0.000 3.230 35 Q HA 0.172 4.501 4.340 -0.018 0.000 0.303 35 Q C -2.283 173.759 176.000 0.070 0.000 0.884 35 Q CA -1.575 54.319 55.803 0.151 0.000 0.859 35 Q CB 1.532 30.284 28.738 0.025 0.000 1.432 35 Q HN 0.411 nan 8.270 nan 0.000 0.403 36 P HA -0.159 nan 4.420 nan 0.000 0.237 36 P C 0.620 177.992 177.300 0.119 0.000 1.178 36 P CA 1.030 64.201 63.100 0.119 0.000 0.766 36 P CB 0.175 31.939 31.700 0.107 0.000 0.876 37 H N -1.579 117.483 119.070 -0.013 0.000 2.548 37 H HA 0.179 4.725 4.556 -0.018 0.000 0.265 37 H C 1.280 176.584 175.328 -0.041 0.000 0.969 37 H CA 0.213 56.254 56.048 -0.012 0.000 1.155 37 H CB -0.947 28.815 29.762 0.001 0.000 1.394 37 H HN -0.007 nan 8.280 nan 0.000 0.570 38 V N -0.453 119.144 119.914 -0.529 0.000 3.013 38 V HA 0.150 4.259 4.120 -0.018 0.000 0.238 38 V C 0.002 175.596 176.094 -0.833 0.000 1.161 38 V CA 0.398 62.271 62.300 -0.713 0.000 1.170 38 V CB 0.075 31.203 31.823 -1.157 0.000 0.917 38 V HN 0.022 nan 8.190 nan 0.000 0.478 39 F N 1.029 120.808 119.950 -0.284 0.000 2.495 39 F HA 0.461 4.977 4.527 -0.018 0.000 0.327 39 F C 0.933 176.639 175.800 -0.157 0.000 1.103 39 F CA -1.141 56.669 58.000 -0.318 0.000 0.949 39 F CB 1.663 40.423 39.000 -0.399 0.000 1.142 39 F HN -0.035 nan 8.300 nan 0.000 0.457 40 K N -0.365 120.082 120.400 0.079 0.000 2.360 40 K HA 0.381 4.690 4.320 -0.018 0.000 0.196 40 K C -0.317 176.304 176.600 0.035 0.000 1.049 40 K CA 0.230 56.549 56.287 0.053 0.000 1.049 40 K CB 0.589 33.120 32.500 0.052 0.000 0.881 40 K HN 0.525 nan 8.250 nan 0.000 0.542 41 S N -0.873 114.842 115.700 0.025 0.000 2.552 41 S HA 0.627 5.087 4.470 -0.018 0.000 0.272 41 S C -0.772 173.804 174.600 -0.039 0.000 1.150 41 S CA -0.630 57.568 58.200 -0.003 0.000 0.849 41 S CB 1.617 64.825 63.200 0.013 0.000 1.113 41 S HN 0.249 nan 8.310 nan 0.000 0.458 42 G N 0.988 109.768 108.800 -0.033 0.000 2.707 42 G HA2 0.688 4.638 3.960 -0.018 0.000 0.299 42 G HA3 0.688 4.638 3.960 -0.018 0.000 0.299 42 G C -1.231 173.748 174.900 0.132 0.000 1.442 42 G CA -0.746 44.350 45.100 -0.006 0.000 1.009 42 G HN 1.011 nan 8.290 nan 0.000 0.515 43 E N 1.536 121.784 120.200 0.080 0.000 2.413 43 E HA 0.535 4.874 4.350 -0.018 0.000 0.277 43 E C -1.350 175.144 176.600 -0.176 0.000 0.958 43 E CA -1.086 55.336 56.400 0.037 0.000 0.779 43 E CB 2.029 31.731 29.700 0.003 0.000 1.278 43 E HN 0.319 nan 8.360 nan 0.000 0.456 44 I N 2.504 122.952 120.570 -0.203 0.000 2.342 44 I HA 0.185 4.344 4.170 -0.018 0.000 0.291 44 I C 1.008 177.047 176.117 -0.131 0.000 1.010 44 I CA -0.365 60.782 61.300 -0.255 0.000 1.308 44 I CB 0.882 38.739 38.000 -0.238 0.000 1.400 44 I HN 0.615 nan 8.210 nan 0.000 0.488 45 I N 1.472 121.973 120.570 -0.116 0.000 4.035 45 I HA 0.406 4.566 4.170 -0.018 0.000 0.321 45 I C -0.018 176.069 176.117 -0.050 0.000 1.289 45 I CA 0.209 61.472 61.300 -0.062 0.000 1.236 45 I CB 0.421 38.400 38.000 -0.036 0.000 1.076 45 I HN 0.438 nan 8.210 nan 0.000 0.418 46 E N 0.973 121.131 120.200 -0.070 0.000 2.304 46 E HA 0.636 4.975 4.350 -0.018 0.000 0.277 46 E C -0.226 176.331 176.600 -0.073 0.000 0.898 46 E CA 0.137 56.506 56.400 -0.053 0.000 0.764 46 E CB 2.068 31.749 29.700 -0.032 0.000 1.216 46 E HN 0.470 nan 8.360 nan 0.000 0.419 47 G N 2.541 111.312 108.800 -0.048 0.000 2.627 47 G HA2 -0.154 3.795 3.960 -0.018 0.000 0.214 47 G HA3 -0.154 3.795 3.960 -0.018 0.000 0.214 47 G C -0.418 174.459 174.900 -0.038 0.000 1.331 47 G CA -0.015 45.063 45.100 -0.038 0.000 0.891 47 G HN 0.700 nan 8.290 nan 0.000 0.539 48 D N -1.759 118.632 120.400 -0.015 0.000 2.556 48 D HA 0.494 5.123 4.640 -0.018 0.000 0.237 48 D C 1.451 177.766 176.300 0.025 0.000 1.296 48 D CA 1.220 55.220 54.000 -0.000 0.000 0.807 48 D CB 0.200 41.009 40.800 0.015 0.000 1.084 48 D HN 2.263 nan 8.370 nan 0.000 0.510 49 G N -0.886 107.935 108.800 0.035 0.000 2.211 49 G HA2 -0.040 3.909 3.960 -0.018 0.000 0.201 49 G HA3 -0.040 3.909 3.960 -0.018 0.000 0.201 49 G C 0.662 175.715 174.900 0.256 0.000 0.997 49 G CA -0.113 45.075 45.100 0.148 0.000 0.652 49 G HN 0.736 nan 8.290 nan 0.000 0.500 50 G N -0.438 108.466 108.800 0.173 0.000 2.525 50 G HA2 0.612 4.561 3.960 -0.018 0.000 0.287 50 G HA3 0.612 4.561 3.960 -0.018 0.000 0.287 50 G C 0.503 175.545 174.900 0.238 0.000 1.350 50 G CA 0.093 45.300 45.100 0.178 0.000 1.039 50 G HN 0.957 nan 8.290 nan 0.000 0.513 51 V N 0.528 120.547 119.914 0.175 0.000 2.720 51 V HA 0.371 4.480 4.120 -0.018 0.000 0.307 51 V C 1.666 177.837 176.094 0.128 0.000 1.071 51 V CA 1.775 64.180 62.300 0.176 0.000 1.199 51 V CB 0.258 32.151 31.823 0.116 0.000 0.900 51 V HN 1.877 nan 8.190 nan 0.000 0.494 52 G N 3.256 112.131 108.800 0.125 0.000 2.194 52 G HA2 -0.231 3.719 3.960 -0.018 0.000 0.236 52 G HA3 -0.231 3.719 3.960 -0.018 0.000 0.236 52 G C 0.324 175.217 174.900 -0.012 0.000 0.987 52 G CA 0.034 45.159 45.100 0.042 0.000 0.635 52 G HN 0.787 nan 8.290 nan 0.000 0.520 53 T N 1.058 115.594 114.554 -0.030 0.000 2.928 53 T HA 0.438 4.777 4.350 -0.018 0.000 0.305 53 T C 0.334 174.860 174.700 -0.291 0.000 1.035 53 T CA 0.551 62.528 62.100 -0.205 0.000 1.145 53 T CB 1.958 70.608 68.868 -0.364 0.000 0.963 53 T HN 0.558 nan 8.240 nan 0.000 0.545 54 V N 4.016 123.801 119.914 -0.216 0.000 2.604 54 V HA 0.604 4.713 4.120 -0.018 0.000 0.305 54 V C 0.459 176.431 176.094 -0.203 0.000 1.043 54 V CA -0.945 61.284 62.300 -0.119 0.000 0.888 54 V CB 2.134 33.983 31.823 0.044 0.000 0.995 54 V HN 1.110 nan 8.190 nan 0.000 0.429 55 T N 1.299 115.729 114.554 -0.206 0.000 2.940 55 T HA 0.693 5.032 4.350 -0.018 0.000 0.288 55 T C -0.737 173.911 174.700 -0.086 0.000 1.033 55 T CA -0.889 61.062 62.100 -0.249 0.000 1.033 55 T CB 2.153 70.770 68.868 -0.419 0.000 1.079 55 T HN 0.627 nan 8.240 nan 0.000 0.496 56 K N 1.889 122.243 120.400 -0.076 0.000 2.376 56 K HA 0.620 4.930 4.320 -0.018 0.000 0.257 56 K C -1.457 175.136 176.600 -0.012 0.000 0.939 56 K CA -0.894 55.392 56.287 -0.002 0.000 0.809 56 K CB 1.210 33.721 32.500 0.017 0.000 1.121 56 K HN 0.695 nan 8.250 nan 0.000 0.425 57 I N 3.201 123.769 120.570 -0.004 0.000 2.378 57 I HA 0.241 4.401 4.170 -0.018 0.000 0.291 57 I C -0.518 175.611 176.117 0.020 0.000 0.992 57 I CA -0.641 60.602 61.300 -0.095 0.000 1.154 57 I CB 2.279 40.095 38.000 -0.305 0.000 1.315 57 I HN 0.568 nan 8.210 nan 0.000 0.448 58 T N 5.868 120.448 114.554 0.044 0.000 2.807 58 T HA 0.516 4.855 4.350 -0.018 0.000 0.279 58 T C -0.320 174.479 174.700 0.165 0.000 0.993 58 T CA -0.364 61.836 62.100 0.168 0.000 0.970 58 T CB 0.824 69.765 68.868 0.122 0.000 0.950 58 T HN 0.090 nan 8.240 nan 0.000 0.441 59 F N 1.780 121.791 119.950 0.101 0.000 2.378 59 F HA 0.417 4.933 4.527 -0.019 0.000 0.319 59 F C 1.115 176.899 175.800 -0.026 0.000 1.155 59 F CA -0.831 57.136 58.000 -0.055 0.000 1.157 59 F CB 0.669 39.508 39.000 -0.269 0.000 1.252 59 F HN 0.341 nan 8.300 nan 0.000 0.550 60 V N -0.626 119.363 119.914 0.126 0.000 2.999 60 V HA 0.088 4.197 4.120 -0.018 0.000 0.307 60 V C -0.148 176.032 176.094 0.142 0.000 1.084 60 V CA -1.210 61.155 62.300 0.109 0.000 1.155 60 V CB 0.169 32.036 31.823 0.074 0.000 0.975 60 V HN 0.523 nan 8.190 nan 0.000 0.490 61 D N 2.342 122.801 120.400 0.098 0.000 2.443 61 D HA 0.399 5.029 4.640 -0.018 0.000 0.239 61 D C 1.275 177.622 176.300 0.079 0.000 1.136 61 D CA 1.498 55.547 54.000 0.081 0.000 0.879 61 D CB 0.861 41.694 40.800 0.054 0.000 1.195 61 D HN 1.339 nan 8.370 nan 0.000 0.443 62 G N 1.075 109.913 108.800 0.064 0.000 2.299 62 G HA2 -0.279 3.671 3.960 -0.018 0.000 0.237 62 G HA3 -0.279 3.671 3.960 -0.018 0.000 0.237 62 G C 0.496 175.418 174.900 0.036 0.000 1.027 62 G CA 0.274 45.397 45.100 0.038 0.000 0.619 62 G HN 0.760 nan 8.290 nan 0.000 0.513 63 H N 2.931 121.997 119.070 -0.007 0.000 2.897 63 H HA 0.211 4.756 4.556 -0.018 0.000 0.347 63 H C -0.896 174.374 175.328 -0.096 0.000 1.068 63 H CA -0.140 55.882 56.048 -0.044 0.000 1.426 63 H CB 1.432 31.192 29.762 -0.004 0.000 1.410 63 H HN 0.128 nan 8.280 nan 0.000 0.597 64 P HA -0.079 nan 4.420 nan 0.000 0.217 64 P C 0.460 177.734 177.300 -0.043 0.000 1.150 64 P CA 1.067 64.109 63.100 -0.098 0.000 0.832 64 P CB 0.337 31.928 31.700 -0.181 0.000 0.787 65 L N -1.343 119.885 121.223 0.008 0.000 2.454 65 L HA 0.255 4.585 4.340 -0.018 0.000 0.256 65 L C 1.782 178.385 176.870 -0.444 0.000 1.136 65 L CA 0.182 54.755 54.840 -0.445 0.000 0.804 65 L CB 0.796 42.180 42.059 -1.125 0.000 1.181 65 L HN -0.039 nan 8.230 nan 0.000 0.469 66 T N -3.226 111.169 114.554 -0.264 0.000 3.115 66 T HA 0.192 4.531 4.350 -0.018 0.000 0.256 66 T C -0.236 174.765 174.700 0.502 0.000 0.970 66 T CA -0.104 62.087 62.100 0.153 0.000 1.010 66 T CB 0.235 69.230 68.868 0.212 0.000 1.151 66 T HN 0.583 nan 8.240 nan 0.000 0.479 67 Y N 0.111 120.546 120.300 0.225 0.000 2.689 67 Y HA 0.780 5.319 4.550 -0.017 0.000 0.333 67 Y C -2.003 174.016 175.900 0.199 0.000 1.208 67 Y CA -1.822 56.435 58.100 0.262 0.000 1.055 67 Y CB 1.422 39.936 38.460 0.090 0.000 1.304 67 Y HN 0.044 nan 8.280 nan 0.000 0.455 68 M N 3.422 123.011 119.600 -0.018 0.000 2.378 68 M HA 0.517 4.986 4.480 -0.018 0.000 0.289 68 M C -1.803 174.408 176.300 -0.149 0.000 1.136 68 M CA -0.614 54.545 55.300 -0.234 0.000 0.917 68 M CB 2.823 35.387 32.600 -0.061 0.000 1.669 68 M HN 0.607 nan 8.290 nan 0.000 0.461 69 L N 2.525 123.515 121.223 -0.387 0.000 2.322 69 L HA 0.570 4.899 4.340 -0.018 0.000 0.281 69 L C -1.020 175.531 176.870 -0.532 0.000 1.014 69 L CA -0.761 53.830 54.840 -0.416 0.000 0.815 69 L CB 1.328 42.956 42.059 -0.719 0.000 1.247 69 L HN 0.674 nan 8.230 nan 0.000 0.421 70 H N 1.638 120.677 119.070 -0.051 0.000 2.524 70 H HA 0.493 5.038 4.556 -0.018 0.000 0.353 70 H C -0.851 174.639 175.328 0.270 0.000 1.136 70 H CA -0.734 55.416 56.048 0.170 0.000 1.193 70 H CB 2.353 32.168 29.762 0.088 0.000 1.558 70 H HN 0.366 nan 8.280 nan 0.000 0.515 71 K N 2.518 123.214 120.400 0.494 0.000 2.345 71 K HA 0.323 4.632 4.320 -0.018 0.000 0.255 71 K C -1.227 175.577 176.600 0.340 0.000 0.934 71 K CA -0.751 55.679 56.287 0.239 0.000 0.801 71 K CB 0.916 33.442 32.500 0.042 0.000 1.137 71 K HN 0.279 nan 8.250 nan 0.000 0.424 72 F N 3.522 123.543 119.950 0.119 0.000 2.502 72 F HA 0.076 4.592 4.527 -0.018 0.000 0.371 72 F C 1.180 177.027 175.800 0.079 0.000 1.083 72 F CA -0.517 57.547 58.000 0.107 0.000 1.174 72 F CB 0.678 39.704 39.000 0.042 0.000 1.096 72 F HN 0.643 nan 8.300 nan 0.000 0.545 73 D N 2.062 122.628 120.400 0.276 0.000 2.216 73 D HA -0.002 4.628 4.640 -0.018 0.000 0.208 73 D C 0.027 176.408 176.300 0.135 0.000 0.960 73 D CA 0.988 55.081 54.000 0.156 0.000 0.861 73 D CB 0.540 41.412 40.800 0.121 0.000 0.985 73 D HN 0.575 nan 8.370 nan 0.000 0.493 74 E N 0.058 120.330 120.200 0.121 0.000 2.343 74 E HA 0.584 4.924 4.350 -0.018 0.000 0.278 74 E C -0.799 175.828 176.600 0.045 0.000 0.910 74 E CA -0.425 56.051 56.400 0.127 0.000 0.757 74 E CB 3.025 32.869 29.700 0.239 0.000 1.218 74 E HN -0.091 nan 8.360 nan 0.000 0.435 75 I N 1.454 122.074 120.570 0.083 0.000 2.607 75 I HA 0.282 4.441 4.170 -0.018 0.000 0.290 75 I C -1.380 174.815 176.117 0.130 0.000 1.129 75 I CA -0.699 60.630 61.300 0.050 0.000 1.042 75 I CB 2.185 40.174 38.000 -0.018 0.000 1.242 75 I HN 0.441 nan 8.210 nan 0.000 0.421 76 D N 4.618 125.117 120.400 0.164 0.000 2.363 76 D HA 0.466 5.095 4.640 -0.018 0.000 0.258 76 D C 0.578 176.815 176.300 -0.105 0.000 1.259 76 D CA -0.329 53.708 54.000 0.062 0.000 0.921 76 D CB 1.717 42.574 40.800 0.094 0.000 1.201 76 D HN 0.597 nan 8.370 nan 0.000 0.524 77 A N 2.656 125.415 122.820 -0.102 0.000 1.933 77 A HA 0.035 4.345 4.320 -0.018 0.000 0.218 77 A C 2.120 179.403 177.584 -0.502 0.000 1.175 77 A CA 1.716 53.604 52.037 -0.249 0.000 0.628 77 A CB -0.391 18.644 19.000 0.058 0.000 0.814 77 A HN 0.571 nan 8.150 nan 0.000 0.444 78 A N -0.282 122.307 122.820 -0.385 0.000 2.015 78 A HA -0.111 4.198 4.320 -0.018 0.000 0.219 78 A C 1.607 178.655 177.584 -0.893 0.000 1.163 78 A CA 1.410 53.141 52.037 -0.510 0.000 0.646 78 A CB -0.362 18.465 19.000 -0.288 0.000 0.806 78 A HN 0.525 nan 8.150 nan 0.000 0.448 79 N N -0.873 117.397 118.700 -0.716 0.000 2.235 79 N HA 0.162 4.892 4.740 -0.018 0.000 0.209 79 N C -0.752 174.408 175.510 -0.584 0.000 1.122 79 N CA -0.050 52.609 53.050 -0.650 0.000 0.845 79 N CB 0.045 38.363 38.487 -0.280 0.000 1.004 79 N HN 0.289 nan 8.380 nan 0.000 0.499 80 F N -0.016 119.640 119.950 -0.490 0.000 3.027 80 F HA -0.279 4.237 4.527 -0.019 0.000 0.276 80 F C -0.260 175.339 175.800 -0.335 0.000 0.967 80 F CA 0.114 57.604 58.000 -0.849 0.000 0.929 80 F CB -2.884 35.904 39.000 -0.353 0.000 0.873 80 F HN 0.142 nan 8.300 nan 0.000 0.787 81 Y N 0.481 120.646 120.300 -0.224 0.000 2.409 81 Y HA 0.658 5.197 4.550 -0.019 0.000 0.343 81 Y C -0.643 175.426 175.900 0.282 0.000 0.973 81 Y CA -1.971 56.196 58.100 0.111 0.000 1.064 81 Y CB 1.886 40.358 38.460 0.019 0.000 1.207 81 Y HN 0.313 nan 8.280 nan 0.000 0.452 82 C N 7.285 126.233 119.300 -0.586 0.000 3.090 82 C HA 0.582 5.031 4.460 -0.018 0.000 0.347 82 C C -1.774 172.875 174.990 -0.567 0.000 1.147 82 C CA -0.978 57.725 59.018 -0.525 0.000 1.305 82 C CB 0.984 28.610 27.740 -0.191 0.000 1.692 82 C HN 1.012 nan 8.230 nan 0.000 0.506 83 K N 4.025 124.200 120.400 -0.375 0.000 2.274 83 K HA 0.731 5.041 4.320 -0.018 0.000 0.262 83 K C -1.401 175.273 176.600 0.122 0.000 0.961 83 K CA -0.368 55.856 56.287 -0.105 0.000 0.833 83 K CB 1.093 33.586 32.500 -0.012 0.000 1.102 83 K HN 0.789 nan 8.250 nan 0.000 0.436 84 Y N -0.949 119.426 120.300 0.124 0.000 2.581 84 Y HA 0.602 5.143 4.550 -0.015 0.000 0.345 84 Y C -1.205 174.908 175.900 0.354 0.000 1.036 84 Y CA -1.001 57.259 58.100 0.266 0.000 1.042 84 Y CB 1.978 40.646 38.460 0.347 0.000 1.289 84 Y HN 0.291 nan 8.280 nan 0.000 0.471 85 T N 3.807 118.649 114.554 0.480 0.000 2.879 85 T HA 0.336 4.676 4.350 -0.018 0.000 0.290 85 T C -1.450 173.511 174.700 0.435 0.000 0.993 85 T CA -0.536 61.776 62.100 0.352 0.000 0.975 85 T CB 1.309 70.305 68.868 0.215 0.000 0.981 85 T HN 0.782 nan 8.240 nan 0.000 0.439 86 L N 5.663 127.076 121.223 0.317 0.000 2.407 86 L HA 0.411 4.740 4.340 -0.018 0.000 0.282 86 L C 0.215 177.082 176.870 -0.005 0.000 1.110 86 L CA -0.077 54.709 54.840 -0.091 0.000 0.863 86 L CB -0.701 41.311 42.059 -0.078 0.000 1.207 86 L HN 0.753 nan 8.230 nan 0.000 0.454 87 F N 1.460 121.341 119.950 -0.115 0.000 2.724 87 F HA 0.593 5.109 4.527 -0.019 0.000 0.306 87 F C 0.088 175.858 175.800 -0.050 0.000 1.100 87 F CA -0.399 57.568 58.000 -0.055 0.000 1.255 87 F CB 0.230 39.217 39.000 -0.022 0.000 1.072 87 F HN 0.291 nan 8.300 nan 0.000 0.589 88 E N 0.636 120.455 120.200 -0.635 0.000 2.366 88 E HA 0.646 4.985 4.350 -0.018 0.000 0.278 88 E C -0.600 175.683 176.600 -0.528 0.000 0.923 88 E CA -0.342 55.797 56.400 -0.434 0.000 0.761 88 E CB 1.806 31.282 29.700 -0.374 0.000 1.231 88 E HN 0.347 nan 8.360 nan 0.000 0.443 89 G N 1.307 109.792 108.800 -0.525 0.000 2.329 89 G HA2 0.065 4.015 3.960 -0.018 0.000 0.308 89 G HA3 0.065 4.015 3.960 -0.018 0.000 0.308 89 G C -0.351 174.266 174.900 -0.471 0.000 1.587 89 G CA -0.244 44.305 45.100 -0.918 0.000 0.978 89 G HN 0.447 nan 8.290 nan 0.000 0.685 90 D N 0.021 120.158 120.400 -0.439 0.000 2.348 90 D HA -0.060 4.569 4.640 -0.018 0.000 0.216 90 D C 2.107 178.317 176.300 -0.150 0.000 0.970 90 D CA 0.914 54.804 54.000 -0.183 0.000 0.889 90 D CB 0.329 41.070 40.800 -0.098 0.000 0.912 90 D HN 0.571 nan 8.370 nan 0.000 0.524 91 V N 0.212 120.031 119.914 -0.159 0.000 2.913 91 V HA -0.067 4.043 4.120 -0.018 0.000 0.260 91 V C 1.809 177.893 176.094 -0.017 0.000 1.098 91 V CA 0.932 63.197 62.300 -0.058 0.000 1.121 91 V CB -0.371 31.475 31.823 0.039 0.000 0.714 91 V HN 0.259 nan 8.190 nan 0.000 0.487 92 L N -0.612 120.581 121.223 -0.050 0.000 2.554 92 L HA 0.162 4.491 4.340 -0.018 0.000 0.226 92 L C 1.595 178.471 176.870 0.010 0.000 1.137 92 L CA 0.290 55.126 54.840 -0.005 0.000 0.863 92 L CB -0.441 41.602 42.059 -0.028 0.000 0.985 92 L HN 0.369 nan 8.230 nan 0.000 0.451 93 R N 0.027 120.521 120.500 -0.011 0.000 3.860 93 R HA -0.250 4.079 4.340 -0.018 0.000 0.460 93 R C 0.304 176.612 176.300 0.014 0.000 0.241 93 R CA 1.446 57.547 56.100 0.001 0.000 1.452 93 R CB -1.030 29.278 30.300 0.013 0.000 1.021 93 R HN 0.158 nan 8.270 nan 0.000 0.555 94 D N 0.215 120.631 120.400 0.026 0.000 2.366 94 D HA -0.001 4.628 4.640 -0.018 0.000 0.205 94 D C 1.265 177.595 176.300 0.050 0.000 1.022 94 D CA 0.916 54.937 54.000 0.034 0.000 0.868 94 D CB -0.161 40.658 40.800 0.031 0.000 0.953 94 D HN 0.418 nan 8.370 nan 0.000 0.514 95 N N 0.455 119.190 118.700 0.059 0.000 2.368 95 N HA -0.045 4.685 4.740 -0.018 0.000 0.178 95 N C 0.385 175.950 175.510 0.091 0.000 1.076 95 N CA 0.055 53.154 53.050 0.081 0.000 0.889 95 N CB 0.803 39.343 38.487 0.089 0.000 1.040 95 N HN -0.012 nan 8.380 nan 0.000 0.463 96 I N 2.049 122.671 120.570 0.086 0.000 2.331 96 I HA 0.189 4.349 4.170 -0.018 0.000 0.292 96 I C 1.390 177.560 176.117 0.089 0.000 0.998 96 I CA -0.462 60.903 61.300 0.108 0.000 1.267 96 I CB 1.675 39.753 38.000 0.131 0.000 1.386 96 I HN 0.026 nan 8.210 nan 0.000 0.476 97 E N 6.610 126.873 120.200 0.106 0.000 2.028 97 E HA -0.059 4.280 4.350 -0.018 0.000 0.190 97 E C 0.050 176.696 176.600 0.078 0.000 0.984 97 E CA 1.561 58.013 56.400 0.088 0.000 0.800 97 E CB 0.423 30.178 29.700 0.091 0.000 0.758 97 E HN 0.677 nan 8.360 nan 0.000 0.448 98 K N -2.341 118.114 120.400 0.091 0.000 2.607 98 K HA 0.490 4.799 4.320 -0.018 0.000 0.287 98 K C -1.600 175.019 176.600 0.031 0.000 0.996 98 K CA -0.906 55.418 56.287 0.061 0.000 0.876 98 K CB 1.559 34.094 32.500 0.058 0.000 1.496 98 K HN -0.145 nan 8.250 nan 0.000 0.415 99 V N 1.389 121.260 119.914 -0.073 0.000 2.487 99 V HA 0.406 4.515 4.120 -0.018 0.000 0.298 99 V C -0.759 175.128 176.094 -0.346 0.000 1.028 99 V CA -0.865 61.228 62.300 -0.345 0.000 0.860 99 V CB 1.666 33.107 31.823 -0.636 0.000 0.991 99 V HN 0.577 nan 8.190 nan 0.000 0.427 100 V N 5.200 124.893 119.914 -0.367 0.000 2.435 100 V HA 0.515 4.625 4.120 -0.018 0.000 0.290 100 V C -1.067 174.701 176.094 -0.545 0.000 1.030 100 V CA -0.649 61.492 62.300 -0.264 0.000 0.881 100 V CB 1.506 33.318 31.823 -0.019 0.000 0.983 100 V HN 0.761 nan 8.190 nan 0.000 0.445 101 Y N 2.424 122.516 120.300 -0.347 0.000 2.341 101 Y HA 0.579 5.120 4.550 -0.015 0.000 0.338 101 Y C 0.146 175.821 175.900 -0.376 0.000 0.965 101 Y CA -0.643 57.178 58.100 -0.465 0.000 1.108 101 Y CB 1.803 39.652 38.460 -1.020 0.000 1.180 101 Y HN 0.645 nan 8.280 nan 0.000 0.458 102 E N 2.918 123.090 120.200 -0.046 0.000 2.185 102 E HA 0.625 4.964 4.350 -0.018 0.000 0.261 102 E C -1.872 174.767 176.600 0.065 0.000 0.879 102 E CA -0.576 55.822 56.400 -0.003 0.000 0.756 102 E CB 1.231 30.978 29.700 0.079 0.000 1.152 102 E HN 0.468 nan 8.360 nan 0.000 0.416 103 V N 4.278 124.225 119.914 0.056 0.000 2.513 103 V HA 0.505 4.615 4.120 -0.018 0.000 0.299 103 V C -0.518 175.716 176.094 0.233 0.000 1.035 103 V CA -0.673 61.719 62.300 0.153 0.000 0.889 103 V CB 1.723 33.663 31.823 0.196 0.000 0.988 103 V HN 0.574 nan 8.190 nan 0.000 0.440 104 K N 4.862 125.418 120.400 0.259 0.000 2.565 104 K HA 0.663 4.972 4.320 -0.018 0.000 0.249 104 K C -1.622 175.117 176.600 0.232 0.000 0.958 104 K CA -0.283 56.189 56.287 0.308 0.000 0.806 104 K CB 1.207 33.888 32.500 0.301 0.000 1.194 104 K HN 0.586 nan 8.250 nan 0.000 0.434 105 L N 2.406 123.785 121.223 0.260 0.000 2.334 105 L HA 0.662 4.991 4.340 -0.018 0.000 0.270 105 L C -0.297 176.700 176.870 0.212 0.000 1.018 105 L CA -1.029 53.910 54.840 0.165 0.000 0.811 105 L CB 1.972 44.057 42.059 0.044 0.000 1.271 105 L HN 0.623 nan 8.230 nan 0.000 0.443 106 E N 0.199 120.467 120.200 0.114 0.000 2.340 106 E HA 0.579 4.918 4.350 -0.018 0.000 0.273 106 E C -1.107 175.522 176.600 0.049 0.000 0.891 106 E CA -0.846 55.644 56.400 0.151 0.000 0.757 106 E CB 2.307 32.078 29.700 0.117 0.000 1.231 106 E HN 0.677 nan 8.360 nan 0.000 0.439 107 A N 1.644 124.515 122.820 0.083 0.000 2.477 107 A HA 0.409 4.719 4.320 -0.018 0.000 0.246 107 A C -0.371 177.235 177.584 0.037 0.000 1.078 107 A CA -0.182 51.874 52.037 0.031 0.000 0.770 107 A CB 0.276 19.329 19.000 0.088 0.000 1.011 107 A HN 0.310 nan 8.150 nan 0.000 0.494 108 V N 3.506 123.431 119.914 0.019 0.000 2.419 108 V HA 0.574 4.683 4.120 -0.018 0.000 0.287 108 V C 1.011 177.117 176.094 0.019 0.000 1.017 108 V CA 0.387 62.701 62.300 0.024 0.000 0.844 108 V CB 0.197 32.034 31.823 0.023 0.000 1.011 108 V HN 1.993 nan 8.190 nan 0.000 0.429 109 G N 4.914 113.728 108.800 0.022 0.000 2.622 109 G HA2 -0.242 3.707 3.960 -0.018 0.000 0.307 109 G HA3 -0.242 3.707 3.960 -0.018 0.000 0.307 109 G C 1.058 175.971 174.900 0.021 0.000 1.226 109 G CA 0.625 45.737 45.100 0.020 0.000 0.997 109 G HN 1.464 nan 8.290 nan 0.000 0.551 110 G N 0.734 109.544 108.800 0.017 0.000 2.985 110 G HA2 0.543 4.492 3.960 -0.018 0.000 0.209 110 G HA3 0.543 4.492 3.960 -0.018 0.000 0.209 110 G C 0.860 175.765 174.900 0.007 0.000 1.165 110 G CA 1.370 46.481 45.100 0.018 0.000 0.776 110 G HN 1.431 nan 8.290 nan 0.000 0.541 111 G N -0.559 108.241 108.800 0.000 0.000 3.039 111 G HA2 0.584 4.533 3.960 -0.018 0.000 0.159 111 G HA3 0.584 4.533 3.960 -0.018 0.000 0.159 111 G C -0.783 174.102 174.900 -0.024 0.000 1.284 111 G CA -0.231 44.861 45.100 -0.013 0.000 0.996 111 G HN 0.213 nan 8.290 nan 0.000 0.592 112 S N -1.117 114.573 115.700 -0.016 0.000 2.588 112 S HA 0.564 5.024 4.470 -0.018 0.000 0.275 112 S C -1.227 173.383 174.600 0.016 0.000 1.130 112 S CA -0.756 57.430 58.200 -0.023 0.000 0.855 112 S CB 2.062 65.236 63.200 -0.044 0.000 1.116 112 S HN 0.797 nan 8.310 nan 0.000 0.472 113 K N 0.073 120.486 120.400 0.022 0.000 2.502 113 K HA 0.756 5.065 4.320 -0.018 0.000 0.254 113 K C -0.287 176.342 176.600 0.048 0.000 0.947 113 K CA -0.800 55.512 56.287 0.041 0.000 0.834 113 K CB 1.482 34.007 32.500 0.042 0.000 1.112 113 K HN 0.604 nan 8.250 nan 0.000 0.427 114 G N 2.297 111.125 108.800 0.047 0.000 2.448 114 G HA2 0.474 4.423 3.960 -0.018 0.000 0.324 114 G HA3 0.474 4.423 3.960 -0.018 0.000 0.324 114 G C -1.590 173.330 174.900 0.033 0.000 1.203 114 G CA -0.784 44.345 45.100 0.049 0.000 0.954 114 G HN 0.574 nan 8.290 nan 0.000 0.480 115 K N 1.123 121.559 120.400 0.060 0.000 2.427 115 K HA 0.675 4.985 4.320 -0.018 0.000 0.252 115 K C -1.592 175.052 176.600 0.073 0.000 0.931 115 K CA -0.827 55.493 56.287 0.056 0.000 0.793 115 K CB 2.364 34.908 32.500 0.074 0.000 1.211 115 K HN 0.435 nan 8.250 nan 0.000 0.426 116 I N 2.203 122.808 120.570 0.057 0.000 2.647 116 I HA 0.393 4.552 4.170 -0.018 0.000 0.295 116 I C -1.341 174.821 176.117 0.074 0.000 1.078 116 I CA -0.431 60.918 61.300 0.082 0.000 1.048 116 I CB 2.490 40.546 38.000 0.093 0.000 1.239 116 I HN 0.603 nan 8.210 nan 0.000 0.421 117 T N 6.315 120.910 114.554 0.068 0.000 2.786 117 T HA 0.482 4.821 4.350 -0.018 0.000 0.283 117 T C -0.778 173.917 174.700 -0.010 0.000 0.992 117 T CA -0.379 61.746 62.100 0.042 0.000 0.954 117 T CB 1.481 70.378 68.868 0.048 0.000 0.934 117 T HN 0.253 nan 8.240 nan 0.000 0.440 118 V N 3.967 123.865 119.914 -0.028 0.000 2.409 118 V HA 0.517 4.626 4.120 -0.018 0.000 0.291 118 V C 0.072 176.077 176.094 -0.147 0.000 1.020 118 V CA -0.669 61.522 62.300 -0.182 0.000 0.848 118 V CB 1.747 33.521 31.823 -0.082 0.000 0.990 118 V HN 0.941 nan 8.190 nan 0.000 0.430 119 T N 4.866 119.251 114.554 -0.282 0.000 2.809 119 T HA 0.537 4.877 4.350 -0.018 0.000 0.284 119 T C -0.798 173.728 174.700 -0.290 0.000 0.992 119 T CA -0.248 61.740 62.100 -0.187 0.000 0.957 119 T CB 0.565 69.314 68.868 -0.198 0.000 0.942 119 T HN 0.417 nan 8.240 nan 0.000 0.439 120 Y N 2.885 123.056 120.300 -0.215 0.000 2.336 120 Y HA 0.259 4.797 4.550 -0.020 0.000 0.335 120 Y C 1.180 176.955 175.900 -0.207 0.000 1.046 120 Y CA -0.572 57.438 58.100 -0.150 0.000 1.198 120 Y CB 0.659 39.056 38.460 -0.105 0.000 1.182 120 Y HN 0.547 nan 8.280 nan 0.000 0.502 121 H N 5.102 124.228 119.070 0.093 0.000 2.638 121 H HA 0.247 4.793 4.556 -0.017 0.000 0.303 121 H C -2.479 172.902 175.328 0.089 0.000 1.034 121 H CA -2.121 53.973 56.048 0.076 0.000 1.225 121 H CB 1.357 31.139 29.762 0.033 0.000 1.394 121 H HN 0.422 nan 8.280 nan 0.000 0.477 122 P HA 0.063 nan 4.420 nan 0.000 0.274 122 P C 0.098 177.480 177.300 0.136 0.000 1.231 122 P CA -0.420 62.765 63.100 0.142 0.000 0.790 122 P CB 1.379 33.147 31.700 0.114 0.000 0.951 123 K N 2.578 123.048 120.400 0.117 0.000 2.319 123 K HA 0.166 4.475 4.320 -0.018 0.000 0.265 123 K C -2.101 174.561 176.600 0.103 0.000 1.000 123 K CA -1.261 55.086 56.287 0.099 0.000 0.943 123 K CB -0.772 31.778 32.500 0.083 0.000 0.950 123 K HN 0.371 nan 8.250 nan 0.000 0.485 124 P HA -0.053 nan 4.420 nan 0.000 0.264 124 P C 0.448 177.802 177.300 0.089 0.000 1.193 124 P CA 0.765 63.915 63.100 0.084 0.000 0.763 124 P CB 0.533 32.269 31.700 0.060 0.000 0.810 125 G N 0.967 109.837 108.800 0.116 0.000 2.176 125 G HA2 -0.236 3.713 3.960 -0.018 0.000 0.253 125 G HA3 -0.236 3.713 3.960 -0.018 0.000 0.253 125 G C 0.181 175.194 174.900 0.188 0.000 0.979 125 G CA 0.034 45.196 45.100 0.103 0.000 0.641 125 G HN 0.662 nan 8.290 nan 0.000 0.530 126 C N -1.082 118.369 119.300 0.251 0.000 2.822 126 C HA 1.007 5.456 4.460 -0.018 0.000 0.341 126 C C 0.505 175.670 174.990 0.291 0.000 1.301 126 C CA 0.137 59.349 59.018 0.322 0.000 1.706 126 C CB 1.726 29.573 27.740 0.179 0.000 2.178 126 C HN 0.617 nan 8.230 nan 0.000 0.481 127 T N -0.439 114.221 114.554 0.177 0.000 2.841 127 T HA 0.682 5.022 4.350 -0.018 0.000 0.296 127 T C -1.893 172.802 174.700 -0.009 0.000 1.166 127 T CA -0.233 61.842 62.100 -0.041 0.000 1.007 127 T CB 1.435 70.042 68.868 -0.435 0.000 1.253 127 T HN 0.494 nan 8.240 nan 0.000 0.511 128 V N 4.236 124.134 119.914 -0.027 0.000 2.444 128 V HA 0.471 4.580 4.120 -0.018 0.000 0.294 128 V C -0.090 175.955 176.094 -0.082 0.000 1.022 128 V CA -1.060 61.207 62.300 -0.055 0.000 0.850 128 V CB 1.255 33.043 31.823 -0.058 0.000 0.992 128 V HN 0.978 nan 8.190 nan 0.000 0.426 129 N N 2.283 120.908 118.700 -0.126 0.000 2.495 129 N HA 0.218 4.947 4.740 -0.018 0.000 0.280 129 N C 0.848 176.239 175.510 -0.199 0.000 1.168 129 N CA -0.610 52.377 53.050 -0.105 0.000 0.978 129 N CB 0.982 39.420 38.487 -0.080 0.000 1.191 129 N HN 0.666 nan 8.380 nan 0.000 0.497 130 E N -0.300 119.843 120.200 -0.094 0.000 2.130 130 E HA -0.342 3.997 4.350 -0.018 0.000 0.196 130 E C 1.241 177.715 176.600 -0.210 0.000 0.998 130 E CA 1.305 57.615 56.400 -0.149 0.000 0.806 130 E CB 0.024 29.735 29.700 0.019 0.000 0.738 130 E HN 0.805 nan 8.360 nan 0.000 0.459 131 E N 0.207 120.322 120.200 -0.141 0.000 2.106 131 E HA -0.225 4.114 4.350 -0.018 0.000 0.192 131 E C 1.730 178.244 176.600 -0.144 0.000 0.984 131 E CA 1.159 57.491 56.400 -0.112 0.000 0.806 131 E CB 0.059 29.719 29.700 -0.067 0.000 0.750 131 E HN 0.384 nan 8.360 nan 0.000 0.458 132 E N 0.053 120.136 120.200 -0.195 0.000 2.077 132 E HA -0.157 4.182 4.350 -0.018 0.000 0.193 132 E C 2.221 178.623 176.600 -0.331 0.000 0.989 132 E CA 1.379 57.650 56.400 -0.214 0.000 0.800 132 E CB 0.073 29.630 29.700 -0.239 0.000 0.746 132 E HN 0.138 nan 8.360 nan 0.000 0.452 133 V N 1.610 121.192 119.914 -0.554 0.000 2.427 133 V HA -0.201 3.908 4.120 -0.018 0.000 0.248 133 V C 2.142 178.063 176.094 -0.288 0.000 1.051 133 V CA 1.387 63.276 62.300 -0.685 0.000 1.048 133 V CB -0.343 30.876 31.823 -1.007 0.000 0.666 133 V HN 0.138 nan 8.190 nan 0.000 0.456 134 K N -0.083 120.191 120.400 -0.210 0.000 2.148 134 K HA 0.043 4.353 4.320 -0.018 0.000 0.204 134 K C 1.988 178.572 176.600 -0.027 0.000 1.050 134 K CA 1.234 57.467 56.287 -0.090 0.000 0.942 134 K CB -0.404 32.053 32.500 -0.071 0.000 0.724 134 K HN 0.430 nan 8.250 nan 0.000 0.446 135 I N 0.283 120.834 120.570 -0.031 0.000 2.226 135 I HA -0.194 3.965 4.170 -0.018 0.000 0.245 135 I C 2.361 178.528 176.117 0.082 0.000 1.100 135 I CA 1.412 62.729 61.300 0.027 0.000 1.374 135 I CB -0.550 37.463 38.000 0.022 0.000 1.057 135 I HN 0.188 nan 8.210 nan 0.000 0.413 136 G N -0.004 108.851 108.800 0.092 0.000 2.422 136 G HA2 -0.274 3.675 3.960 -0.018 0.000 0.218 136 G HA3 -0.274 3.675 3.960 -0.018 0.000 0.218 136 G C 1.541 176.569 174.900 0.212 0.000 1.146 136 G CA 0.707 45.936 45.100 0.214 0.000 0.769 136 G HN 0.433 nan 8.290 nan 0.000 0.547 137 E N 0.105 120.395 120.200 0.149 0.000 2.077 137 E HA -0.146 4.193 4.350 -0.018 0.000 0.193 137 E C 2.353 179.062 176.600 0.182 0.000 0.989 137 E CA 1.094 57.584 56.400 0.151 0.000 0.800 137 E CB -0.124 29.621 29.700 0.075 0.000 0.746 137 E HN 0.408 nan 8.360 nan 0.000 0.452 138 K N 0.694 121.184 120.400 0.150 0.000 2.062 138 K HA -0.159 4.150 4.320 -0.018 0.000 0.205 138 K C 2.346 179.091 176.600 0.241 0.000 1.051 138 K CA 1.185 57.581 56.287 0.181 0.000 0.941 138 K CB -0.070 32.504 32.500 0.124 0.000 0.719 138 K HN -0.041 nan 8.250 nan 0.000 0.440 139 K N 0.740 121.266 120.400 0.210 0.000 2.057 139 K HA -0.136 4.173 4.320 -0.018 0.000 0.207 139 K C 1.873 178.636 176.600 0.272 0.000 1.049 139 K CA 1.467 57.886 56.287 0.220 0.000 0.931 139 K CB -0.160 32.454 32.500 0.191 0.000 0.714 139 K HN 0.132 nan 8.250 nan 0.000 0.440 140 A N 0.552 123.544 122.820 0.286 0.000 1.898 140 A HA -0.185 4.124 4.320 -0.018 0.000 0.216 140 A C 2.134 179.935 177.584 0.361 0.000 1.181 140 A CA 1.371 53.604 52.037 0.327 0.000 0.620 140 A CB -0.940 18.237 19.000 0.296 0.000 0.819 140 A HN 0.576 nan 8.150 nan 0.000 0.442 141 Y N 0.821 121.249 120.300 0.214 0.000 2.224 141 Y HA -0.167 4.372 4.550 -0.017 0.000 0.289 141 Y C 2.213 178.262 175.900 0.248 0.000 1.146 141 Y CA 2.151 60.382 58.100 0.218 0.000 1.182 141 Y CB -0.210 38.342 38.460 0.154 0.000 0.983 141 Y HN 0.477 nan 8.280 nan 0.000 0.524 142 E N -0.865 119.481 120.200 0.245 0.000 2.106 142 E HA -0.199 4.140 4.350 -0.018 0.000 0.192 142 E C 1.897 178.574 176.600 0.129 0.000 0.984 142 E CA 1.207 57.695 56.400 0.146 0.000 0.806 142 E CB -0.417 29.410 29.700 0.211 0.000 0.750 142 E HN 0.514 nan 8.360 nan 0.000 0.458 143 F N 0.704 120.689 119.950 0.058 0.000 2.146 143 F HA -0.222 4.294 4.527 -0.019 0.000 0.298 143 F C 2.160 177.963 175.800 0.006 0.000 1.096 143 F CA 1.233 59.255 58.000 0.036 0.000 1.275 143 F CB -0.603 38.431 39.000 0.057 0.000 1.008 143 F HN 0.021 nan 8.300 nan 0.000 0.480 144 Y N 1.625 121.757 120.300 -0.279 0.000 2.128 144 Y HA -0.198 4.342 4.550 -0.016 0.000 0.284 144 Y C 2.203 177.881 175.900 -0.370 0.000 1.154 144 Y CA 2.169 60.035 58.100 -0.391 0.000 1.149 144 Y CB -0.517 37.815 38.460 -0.214 0.000 0.976 144 Y HN -0.119 nan 8.280 nan 0.000 0.505 145 K N 0.545 120.637 120.400 -0.514 0.000 2.148 145 K HA -0.153 4.157 4.320 -0.018 0.000 0.204 145 K C 2.058 178.446 176.600 -0.352 0.000 1.050 145 K CA 1.491 57.456 56.287 -0.538 0.000 0.942 145 K CB -0.475 31.762 32.500 -0.438 0.000 0.724 145 K HN 0.587 nan 8.250 nan 0.000 0.446 146 Q N 0.386 120.040 119.800 -0.243 0.000 2.061 146 Q HA -0.121 4.208 4.340 -0.018 0.000 0.204 146 Q C 2.165 178.057 176.000 -0.180 0.000 0.984 146 Q CA 1.429 57.150 55.803 -0.136 0.000 0.846 146 Q CB -0.118 28.602 28.738 -0.031 0.000 0.902 146 Q HN 0.039 nan 8.270 nan 0.000 0.421 147 V N 0.932 120.638 119.914 -0.346 0.000 2.358 147 V HA -0.245 3.864 4.120 -0.018 0.000 0.246 147 V C 2.188 178.131 176.094 -0.251 0.000 1.047 147 V CA 1.988 64.097 62.300 -0.319 0.000 1.035 147 V CB -0.579 30.933 31.823 -0.517 0.000 0.658 147 V HN 0.422 nan 8.190 nan 0.000 0.452 148 E N 0.328 120.277 120.200 -0.418 0.000 2.085 148 E HA -0.310 4.029 4.350 -0.018 0.000 0.194 148 E C 2.255 178.727 176.600 -0.215 0.000 0.994 148 E CA 1.787 57.964 56.400 -0.371 0.000 0.801 148 E CB -0.115 29.228 29.700 -0.594 0.000 0.743 148 E HN 0.740 nan 8.360 nan 0.000 0.453 149 E N -0.669 119.420 120.200 -0.185 0.000 2.077 149 E HA -0.237 4.102 4.350 -0.018 0.000 0.193 149 E C 1.969 178.528 176.600 -0.069 0.000 0.989 149 E CA 1.082 57.416 56.400 -0.110 0.000 0.800 149 E CB -0.295 29.355 29.700 -0.084 0.000 0.746 149 E HN 0.421 nan 8.360 nan 0.000 0.452 150 Y N 0.964 121.174 120.300 -0.151 0.000 2.242 150 Y HA -0.125 4.414 4.550 -0.018 0.000 0.291 150 Y C 1.928 177.744 175.900 -0.139 0.000 1.137 150 Y CA 1.465 59.487 58.100 -0.131 0.000 1.181 150 Y CB 0.025 38.408 38.460 -0.128 0.000 0.989 150 Y HN 0.035 nan 8.280 nan 0.000 0.527 151 L N -0.691 120.522 121.223 -0.016 0.000 2.141 151 L HA -0.152 4.177 4.340 -0.018 0.000 0.209 151 L C 2.723 179.510 176.870 -0.138 0.000 1.094 151 L CA 0.927 55.719 54.840 -0.080 0.000 0.763 151 L CB -0.865 41.165 42.059 -0.048 0.000 0.908 151 L HN 0.298 nan 8.230 nan 0.000 0.437 152 A N 0.185 122.925 122.820 -0.133 0.000 1.898 152 A HA -0.102 4.207 4.320 -0.018 0.000 0.216 152 A C 2.444 179.938 177.584 -0.150 0.000 1.181 152 A CA 1.605 53.568 52.037 -0.123 0.000 0.620 152 A CB -0.549 18.388 19.000 -0.105 0.000 0.819 152 A HN 0.375 nan 8.150 nan 0.000 0.442 153 A N -0.827 121.872 122.820 -0.202 0.000 2.119 153 A HA 0.060 4.369 4.320 -0.018 0.000 0.216 153 A C 0.702 178.117 177.584 -0.282 0.000 1.152 153 A CA 0.563 52.464 52.037 -0.226 0.000 0.708 153 A CB -0.116 18.736 19.000 -0.246 0.000 0.805 153 A HN 0.496 nan 8.150 nan 0.000 0.460 154 N N -0.462 118.034 118.700 -0.340 0.000 2.750 154 N HA 0.195 4.924 4.740 -0.018 0.000 0.253 154 N C -2.664 172.717 175.510 -0.215 0.000 1.408 154 N CA -0.913 51.941 53.050 -0.327 0.000 0.780 154 N CB 1.376 39.539 38.487 -0.540 0.000 1.191 154 N HN -0.012 nan 8.380 nan 0.000 0.511 155 P HA -0.154 nan 4.420 nan 0.000 0.222 155 P C 1.520 178.780 177.300 -0.068 0.000 1.147 155 P CA 1.091 64.135 63.100 -0.093 0.000 0.790 155 P CB 0.380 32.040 31.700 -0.067 0.000 0.780 156 E N -0.187 119.967 120.200 -0.077 0.000 2.347 156 E HA -0.050 4.290 4.350 -0.018 0.000 0.196 156 E C 0.343 176.906 176.600 -0.061 0.000 1.008 156 E CA 0.544 56.915 56.400 -0.048 0.000 0.852 156 E CB -0.892 28.779 29.700 -0.047 0.000 0.783 156 E HN 0.037 nan 8.360 nan 0.000 0.505 157 V N 3.115 122.950 119.914 -0.133 0.000 2.479 157 V HA -0.073 4.036 4.120 -0.018 0.000 0.281 157 V C 0.141 176.113 176.094 -0.202 0.000 1.031 157 V CA 0.186 62.324 62.300 -0.270 0.000 1.038 157 V CB -1.036 30.585 31.823 -0.336 0.000 0.981 157 V HN 0.214 nan 8.190 nan 0.000 0.478 158 F N 1.440 121.405 119.950 0.026 0.000 3.069 158 F HA -0.256 4.260 4.527 -0.018 0.000 0.285 158 F C 1.310 177.143 175.800 0.055 0.000 0.827 158 F CA 0.410 58.429 58.000 0.031 0.000 1.108 158 F CB -2.098 36.897 39.000 -0.009 0.000 1.252 158 F HN 0.644 nan 8.300 nan 0.000 0.483 159 A N 0.000 122.941 122.820 0.202 0.000 2.254 159 A HA 0.000 4.309 4.320 -0.018 0.000 0.244 159 A CA 0.000 52.171 52.037 0.223 0.000 0.836 159 A CB 0.000 19.073 19.000 0.121 0.000 0.831 159 A HN 0.000 nan 8.150 nan 0.000 0.486