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 1o1k_1_C DATA FIRST_RESID 2 DATA SEQUENCE LSPADKTNVK AAWGKVGAHA GEYGAEALER MFLSFPTTKT YFPHFDLSHG DATA SEQUENCE SAQVKGHGKK VADALTNAVA HVDDMPNALS ALSDLHAHKL RVDPVNFKLL DATA SEQUENCE SHCLLVTLAA HLPAEFTPAV HASLDKFLAS VSTVLTSKYR 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.883 176.870 0.021 0.000 1.165 2 L CA 0.000 54.861 54.840 0.036 0.000 0.813 2 L CB 0.000 42.098 42.059 0.065 0.000 0.961 3 S N 1.370 117.079 115.700 0.015 0.000 2.589 3 S HA 0.363 4.833 4.470 0.000 0.000 0.265 3 S C -1.947 172.657 174.600 0.006 0.000 1.342 3 S CA -0.830 57.374 58.200 0.007 0.000 1.005 3 S CB 0.878 64.080 63.200 0.003 0.000 0.909 3 S HN 0.445 nan 8.310 nan 0.000 0.555 4 P HA -0.013 nan 4.420 nan 0.000 0.218 4 P C 1.482 178.779 177.300 -0.004 0.000 1.148 4 P CA 1.693 64.793 63.100 -0.001 0.000 0.822 4 P CB -0.205 31.494 31.700 -0.002 0.000 0.784 5 A N -0.109 122.709 122.820 -0.003 0.000 1.898 5 A HA -0.203 4.117 4.320 0.000 0.000 0.216 5 A C 2.025 179.607 177.584 -0.005 0.000 1.181 5 A CA 1.803 53.838 52.037 -0.004 0.000 0.620 5 A CB -1.331 17.667 19.000 -0.004 0.000 0.819 5 A HN 0.088 nan 8.150 nan 0.000 0.442 6 D N 0.044 120.444 120.400 0.001 0.000 2.123 6 D HA -0.147 4.493 4.640 0.000 0.000 0.196 6 D C 1.829 178.121 176.300 -0.013 0.000 0.992 6 D CA 1.445 55.448 54.000 0.006 0.000 0.833 6 D CB -0.254 40.561 40.800 0.025 0.000 0.954 6 D HN 0.511 nan 8.370 nan 0.000 0.455 7 K N 0.086 120.477 120.400 -0.016 0.000 2.147 7 K HA -0.056 4.264 4.320 0.000 0.000 0.205 7 K C 2.140 178.710 176.600 -0.049 0.000 1.049 7 K CA 0.984 57.247 56.287 -0.040 0.000 0.936 7 K CB -0.036 32.450 32.500 -0.023 0.000 0.722 7 K HN 0.047 nan 8.250 nan 0.000 0.446 8 T N 1.253 115.791 114.554 -0.027 0.000 2.851 8 T HA -0.038 4.312 4.350 0.000 0.000 0.262 8 T C 1.539 176.230 174.700 -0.016 0.000 1.043 8 T CA 0.929 63.017 62.100 -0.020 0.000 1.140 8 T CB -0.136 68.726 68.868 -0.010 0.000 0.872 8 T HN 0.194 nan 8.240 nan 0.000 0.446 9 N N 1.210 119.902 118.700 -0.013 0.000 2.120 9 N HA -0.057 4.683 4.740 0.000 0.000 0.188 9 N C 2.023 177.532 175.510 -0.002 0.000 1.024 9 N CA 0.767 53.818 53.050 0.000 0.000 0.852 9 N CB -0.669 37.820 38.487 0.003 0.000 1.003 9 N HN 0.199 nan 8.380 nan 0.000 0.424 10 V N 1.972 121.853 119.914 -0.055 0.000 2.255 10 V HA -0.229 3.891 4.120 0.000 0.000 0.247 10 V C 2.234 178.285 176.094 -0.073 0.000 1.051 10 V CA 1.618 63.834 62.300 -0.140 0.000 1.018 10 V CB -0.429 31.157 31.823 -0.394 0.000 0.641 10 V HN 0.307 nan 8.190 nan 0.000 0.445 11 K N 0.139 120.497 120.400 -0.070 0.000 2.097 11 K HA -0.121 4.199 4.320 0.000 0.000 0.206 11 K C 2.292 178.926 176.600 0.057 0.000 1.049 11 K CA 1.426 57.712 56.287 -0.002 0.000 0.933 11 K CB -0.402 32.083 32.500 -0.025 0.000 0.717 11 K HN 0.491 nan 8.250 nan 0.000 0.442 12 A N 1.588 124.432 122.820 0.040 0.000 1.873 12 A HA -0.090 4.230 4.320 0.000 0.000 0.215 12 A C 2.398 180.031 177.584 0.081 0.000 1.186 12 A CA 1.787 53.853 52.037 0.049 0.000 0.616 12 A CB -0.694 18.328 19.000 0.036 0.000 0.823 12 A HN 0.317 nan 8.150 nan 0.000 0.442 13 A N -1.787 121.099 122.820 0.110 0.000 1.898 13 A HA -0.175 4.145 4.320 0.000 0.000 0.216 13 A C 2.138 179.840 177.584 0.196 0.000 1.181 13 A CA 1.267 53.398 52.037 0.157 0.000 0.620 13 A CB -0.842 18.275 19.000 0.196 0.000 0.819 13 A HN 0.824 nan 8.150 nan 0.000 0.442 14 W N 0.642 121.940 121.300 -0.003 0.000 2.467 14 W HA -0.070 4.590 4.660 -0.000 0.000 0.275 14 W C 2.013 178.535 176.519 0.005 0.000 1.239 14 W CA 0.993 58.338 57.345 0.000 0.000 1.266 14 W CB -0.115 29.308 29.460 -0.061 0.000 1.112 14 W HN 0.421 nan 8.180 nan 0.000 0.576 15 G N 0.913 109.763 108.800 0.083 0.000 2.404 15 G HA2 -0.335 3.626 3.960 0.000 0.000 0.215 15 G HA3 -0.335 3.626 3.960 0.000 0.000 0.215 15 G C 1.406 176.271 174.900 -0.060 0.000 1.174 15 G CA 1.282 46.382 45.100 0.000 0.000 0.780 15 G HN 0.097 nan 8.290 nan 0.000 0.537 16 K N 0.493 120.882 120.400 -0.018 0.000 2.103 16 K HA -0.038 4.282 4.320 0.000 0.000 0.207 16 K C 2.463 179.045 176.600 -0.030 0.000 1.048 16 K CA 1.119 57.405 56.287 -0.001 0.000 0.930 16 K CB -0.703 31.824 32.500 0.046 0.000 0.716 16 K HN 0.164 nan 8.250 nan 0.000 0.444 17 V N 0.171 120.003 119.914 -0.137 0.000 2.453 17 V HA -0.193 3.927 4.120 0.000 0.000 0.252 17 V C 1.783 177.690 176.094 -0.313 0.000 1.068 17 V CA 1.540 63.693 62.300 -0.245 0.000 1.070 17 V CB -1.578 29.829 31.823 -0.695 0.000 0.664 17 V HN 0.704 nan 8.190 nan 0.000 0.461 18 G N 0.281 108.890 108.800 -0.318 0.000 2.652 18 G HA2 -0.358 3.602 3.960 0.000 0.000 0.318 18 G HA3 -0.358 3.602 3.960 0.000 0.000 0.318 18 G C 1.050 175.710 174.900 -0.400 0.000 1.295 18 G CA 0.821 45.737 45.100 -0.306 0.000 0.999 18 G HN 1.183 nan 8.290 nan 0.000 0.548 19 A N -1.039 121.490 122.820 -0.485 0.000 2.235 19 A HA 0.206 4.526 4.320 0.000 0.000 0.208 19 A C 1.726 178.977 177.584 -0.555 0.000 1.172 19 A CA 1.728 53.487 52.037 -0.463 0.000 0.786 19 A CB -0.458 18.295 19.000 -0.412 0.000 0.804 19 A HN 0.696 nan 8.150 nan 0.000 0.479 20 H N -0.580 118.193 119.070 -0.496 0.000 2.551 20 H HA 0.197 4.753 4.556 0.000 0.000 0.266 20 H C 2.327 177.098 175.328 -0.927 0.000 0.977 20 H CA 0.631 56.199 56.048 -0.800 0.000 1.163 20 H CB -0.372 28.646 29.762 -1.240 0.000 1.381 20 H HN 0.541 nan 8.280 nan 0.000 0.581 21 A N 1.354 123.832 122.820 -0.571 0.000 1.870 21 A HA -0.244 4.076 4.320 0.000 0.000 0.219 21 A C 2.848 180.334 177.584 -0.164 0.000 1.224 21 A CA 2.209 54.016 52.037 -0.384 0.000 0.650 21 A CB -1.390 17.456 19.000 -0.257 0.000 0.836 21 A HN 0.471 nan 8.150 nan 0.000 0.454 22 G N -0.614 108.113 108.800 -0.121 0.000 2.469 22 G HA2 -0.323 3.637 3.960 0.000 0.000 0.219 22 G HA3 -0.323 3.637 3.960 0.000 0.000 0.219 22 G C 1.494 176.375 174.900 -0.032 0.000 1.150 22 G CA 1.406 46.481 45.100 -0.043 0.000 0.763 22 G HN 0.811 nan 8.290 nan 0.000 0.561 23 E N -0.793 119.354 120.200 -0.089 0.000 2.110 23 E HA -0.175 4.175 4.350 0.000 0.000 0.193 23 E C 2.089 178.749 176.600 0.100 0.000 0.988 23 E CA 0.863 57.249 56.400 -0.024 0.000 0.804 23 E CB -0.295 29.366 29.700 -0.064 0.000 0.745 23 E HN 0.483 nan 8.360 nan 0.000 0.458 24 Y N 0.401 120.630 120.300 -0.119 0.000 2.373 24 Y HA 0.119 4.669 4.550 0.000 0.000 0.293 24 Y C 2.525 178.400 175.900 -0.042 0.000 1.129 24 Y CA 0.877 58.894 58.100 -0.139 0.000 1.226 24 Y CB -1.056 37.288 38.460 -0.194 0.000 1.000 24 Y HN 0.206 nan 8.280 nan 0.000 0.549 25 G N -0.424 108.465 108.800 0.149 0.000 2.408 25 G HA2 -0.144 3.816 3.960 0.000 0.000 0.217 25 G HA3 -0.144 3.816 3.960 0.000 0.000 0.217 25 G C 1.923 176.858 174.900 0.058 0.000 1.150 25 G CA 0.966 46.127 45.100 0.102 0.000 0.776 25 G HN 0.432 nan 8.290 nan 0.000 0.542 26 A N 0.592 123.450 122.820 0.063 0.000 1.897 26 A HA 0.065 4.385 4.320 0.000 0.000 0.215 26 A C 2.106 179.722 177.584 0.054 0.000 1.181 26 A CA 1.850 53.923 52.037 0.060 0.000 0.620 26 A CB -0.399 18.634 19.000 0.054 0.000 0.821 26 A HN 0.445 nan 8.150 nan 0.000 0.443 27 E N 0.053 120.294 120.200 0.068 0.000 2.058 27 E HA -0.161 4.189 4.350 0.000 0.000 0.194 27 E C 2.161 178.768 176.600 0.012 0.000 0.997 27 E CA 1.139 57.577 56.400 0.063 0.000 0.801 27 E CB -0.273 29.476 29.700 0.080 0.000 0.746 27 E HN 0.515 nan 8.360 nan 0.000 0.450 28 A N 1.082 123.902 122.820 -0.001 0.000 1.908 28 A HA -0.192 4.128 4.320 0.000 0.000 0.218 28 A C 2.225 179.740 177.584 -0.115 0.000 1.181 28 A CA 1.404 53.418 52.037 -0.039 0.000 0.627 28 A CB -0.741 18.256 19.000 -0.004 0.000 0.818 28 A HN 0.323 nan 8.150 nan 0.000 0.445 29 L N -0.994 120.138 121.223 -0.151 0.000 2.017 29 L HA -0.218 4.122 4.340 0.000 0.000 0.208 29 L C 2.692 179.269 176.870 -0.488 0.000 1.073 29 L CA 1.913 56.506 54.840 -0.413 0.000 0.745 29 L CB -0.562 41.348 42.059 -0.247 0.000 0.894 29 L HN 0.640 nan 8.230 nan 0.000 0.432 30 E N 0.524 120.663 120.200 -0.101 0.000 2.058 30 E HA -0.251 4.100 4.350 0.000 0.000 0.194 30 E C 2.349 178.948 176.600 -0.000 0.000 0.997 30 E CA 1.249 57.689 56.400 0.066 0.000 0.801 30 E CB 0.057 29.841 29.700 0.140 0.000 0.746 30 E HN 0.333 nan 8.360 nan 0.000 0.450 31 R N -0.042 120.429 120.500 -0.048 0.000 2.091 31 R HA -0.151 4.189 4.340 0.000 0.000 0.238 31 R C 2.570 178.826 176.300 -0.073 0.000 1.136 31 R CA 1.813 57.878 56.100 -0.059 0.000 0.959 31 R CB -0.378 29.884 30.300 -0.065 0.000 0.856 31 R HN 0.372 nan 8.270 nan 0.000 0.437 32 M N 0.064 119.596 119.600 -0.113 0.000 2.067 32 M HA -0.161 4.319 4.480 0.000 0.000 0.260 32 M C 1.463 177.774 176.300 0.018 0.000 1.069 32 M CA 1.793 57.080 55.300 -0.023 0.000 1.117 32 M CB -0.056 32.435 32.600 -0.181 0.000 1.334 32 M HN 0.003 nan 8.290 nan 0.000 0.407 33 F N 0.732 120.720 119.950 0.063 0.000 2.161 33 F HA -0.194 4.333 4.527 0.000 0.000 0.300 33 F C 2.100 177.911 175.800 0.017 0.000 1.089 33 F CA 1.236 59.262 58.000 0.043 0.000 1.282 33 F CB -1.126 37.876 39.000 0.002 0.000 1.010 33 F HN 0.180 nan 8.300 nan 0.000 0.485 34 L N -1.391 119.917 121.223 0.141 0.000 2.095 34 L HA -0.123 4.217 4.340 0.000 0.000 0.204 34 L C 2.366 179.190 176.870 -0.077 0.000 1.080 34 L CA 1.141 56.003 54.840 0.036 0.000 0.759 34 L CB -0.720 41.343 42.059 0.006 0.000 0.914 34 L HN 0.019 nan 8.230 nan 0.000 0.439 35 S N -0.556 115.010 115.700 -0.222 0.000 2.395 35 S HA 0.030 4.500 4.470 0.000 0.000 0.225 35 S C 0.316 174.493 174.600 -0.706 0.000 1.027 35 S CA 0.790 58.656 58.200 -0.558 0.000 0.965 35 S CB 0.007 62.666 63.200 -0.902 0.000 0.812 35 S HN 0.161 nan 8.310 nan 0.000 0.482 36 F N 0.903 120.904 119.950 0.086 0.000 2.453 36 F HA 0.421 4.948 4.527 -0.000 0.000 0.358 36 F C -2.317 173.559 175.800 0.126 0.000 1.129 36 F CA -2.730 55.326 58.000 0.092 0.000 1.200 36 F CB 0.883 39.936 39.000 0.088 0.000 1.431 36 F HN -0.060 nan 8.300 nan 0.000 0.503 37 P HA -0.199 nan 4.420 nan 0.000 0.217 37 P C 1.838 179.246 177.300 0.180 0.000 1.148 37 P CA 1.940 65.143 63.100 0.171 0.000 0.828 37 P CB 0.011 31.772 31.700 0.101 0.000 0.783 38 T N -3.861 110.802 114.554 0.181 0.000 2.881 38 T HA -0.170 4.180 4.350 0.000 0.000 0.270 38 T C 1.682 176.480 174.700 0.163 0.000 1.068 38 T CA 1.876 64.055 62.100 0.132 0.000 1.131 38 T CB -1.835 67.100 68.868 0.112 0.000 0.871 38 T HN 0.228 nan 8.240 nan 0.000 0.479 39 T N -0.206 114.523 114.554 0.291 0.000 3.051 39 T HA 0.053 4.404 4.350 0.000 0.000 0.269 39 T C 1.735 176.742 174.700 0.513 0.000 1.127 39 T CA 0.652 63.011 62.100 0.431 0.000 1.107 39 T CB -0.476 68.661 68.868 0.448 0.000 0.898 39 T HN 0.462 nan 8.240 nan 0.000 0.517 40 K N 1.266 121.866 120.400 0.332 0.000 2.365 40 K HA -0.031 4.290 4.320 0.000 0.000 0.199 40 K C 2.560 179.222 176.600 0.102 0.000 1.045 40 K CA 1.384 57.778 56.287 0.177 0.000 0.962 40 K CB -0.349 32.164 32.500 0.022 0.000 0.759 40 K HN 0.673 nan 8.250 nan 0.000 0.469 41 T N -1.646 112.898 114.554 -0.017 0.000 2.977 41 T HA -0.161 4.189 4.350 0.000 0.000 0.271 41 T C 1.400 175.937 174.700 -0.271 0.000 1.105 41 T CA 0.954 62.938 62.100 -0.193 0.000 1.116 41 T CB -0.276 68.383 68.868 -0.347 0.000 0.878 41 T HN 0.157 nan 8.240 nan 0.000 0.509 42 Y N -0.004 120.314 120.300 0.029 0.000 2.482 42 Y HA 0.426 4.976 4.550 0.000 0.000 0.270 42 Y C 0.469 176.052 175.900 -0.527 0.000 1.152 42 Y CA -1.132 56.830 58.100 -0.230 0.000 1.292 42 Y CB 0.085 38.359 38.460 -0.310 0.000 1.070 42 Y HN 0.263 nan 8.280 nan 0.000 0.528 43 F N 0.313 120.243 119.950 -0.033 0.000 2.761 43 F HA 0.355 4.882 4.527 0.000 0.000 0.367 43 F C -1.726 173.971 175.800 -0.172 0.000 1.386 43 F CA -2.269 55.556 58.000 -0.292 0.000 1.177 43 F CB 0.457 39.092 39.000 -0.608 0.000 1.092 43 F HN -0.127 nan 8.300 nan 0.000 0.517 44 P HA -0.186 nan 4.420 nan 0.000 0.226 44 P C 1.046 178.453 177.300 0.179 0.000 1.153 44 P CA 1.545 64.713 63.100 0.114 0.000 0.777 44 P CB -0.105 31.641 31.700 0.077 0.000 0.794 45 H N -3.071 116.051 119.070 0.087 0.000 2.539 45 H HA 0.208 4.764 4.556 0.000 0.000 0.269 45 H C 0.128 175.665 175.328 0.348 0.000 0.980 45 H CA -0.551 55.597 56.048 0.166 0.000 1.152 45 H CB -0.701 29.148 29.762 0.145 0.000 1.407 45 H HN -0.001 nan 8.280 nan 0.000 0.564 46 F N 2.208 121.990 119.950 -0.281 0.000 2.399 46 F HA 0.227 4.754 4.527 0.000 0.000 0.328 46 F C 0.589 176.309 175.800 -0.132 0.000 1.084 46 F CA -1.736 56.130 58.000 -0.223 0.000 1.053 46 F CB 1.308 40.158 39.000 -0.250 0.000 1.209 46 F HN -0.007 nan 8.300 nan 0.000 0.502 47 D N 3.447 123.848 120.400 0.002 0.000 2.365 47 D HA 0.145 4.785 4.640 0.000 0.000 0.237 47 D C 0.077 176.361 176.300 -0.027 0.000 1.190 47 D CA 0.072 54.057 54.000 -0.025 0.000 0.867 47 D CB 0.464 41.229 40.800 -0.058 0.000 1.050 47 D HN 0.497 nan 8.370 nan 0.000 0.491 48 L N 3.245 124.442 121.223 -0.044 0.000 2.851 48 L HA 0.096 4.436 4.340 0.000 0.000 0.237 48 L C 0.882 177.742 176.870 -0.017 0.000 1.257 48 L CA -0.364 54.423 54.840 -0.089 0.000 1.061 48 L CB -0.341 41.548 42.059 -0.283 0.000 1.372 48 L HN 0.269 nan 8.230 nan 0.000 0.493 49 S N -2.543 113.161 115.700 0.006 0.000 2.601 49 S HA 0.188 4.658 4.470 0.000 0.000 0.271 49 S C -0.037 174.609 174.600 0.077 0.000 1.305 49 S CA -0.677 57.549 58.200 0.044 0.000 1.022 49 S CB 1.061 64.278 63.200 0.029 0.000 0.940 49 S HN 0.324 nan 8.310 nan 0.000 0.525 50 H N 0.870 119.955 119.070 0.024 0.000 3.038 50 H HA 0.338 4.895 4.556 0.000 0.000 0.338 50 H C 1.677 177.019 175.328 0.023 0.000 1.041 50 H CA 1.769 57.836 56.048 0.032 0.000 1.394 50 H CB -0.251 29.526 29.762 0.024 0.000 1.357 50 H HN 1.254 nan 8.280 nan 0.000 0.600 51 G N 3.128 111.550 108.800 -0.630 0.000 2.166 51 G HA2 -0.334 3.626 3.960 0.000 0.000 0.260 51 G HA3 -0.334 3.626 3.960 0.000 0.000 0.260 51 G C 0.473 175.269 174.900 -0.173 0.000 0.986 51 G CA 0.648 45.495 45.100 -0.422 0.000 0.683 51 G HN 0.901 nan 8.290 nan 0.000 0.527 52 S N -0.087 115.546 115.700 -0.111 0.000 2.549 52 S HA 0.548 5.018 4.470 0.000 0.000 0.286 52 S C 1.886 176.435 174.600 -0.084 0.000 1.314 52 S CA 0.655 58.808 58.200 -0.079 0.000 1.062 52 S CB 0.997 64.162 63.200 -0.059 0.000 0.865 52 S HN 1.626 nan 8.310 nan 0.000 0.498 53 A N 4.364 127.128 122.820 -0.094 0.000 1.930 53 A HA -0.092 4.228 4.320 0.000 0.000 0.217 53 A C 2.147 179.660 177.584 -0.119 0.000 1.175 53 A CA 1.553 53.537 52.037 -0.088 0.000 0.627 53 A CB -0.725 18.226 19.000 -0.082 0.000 0.815 53 A HN 0.957 nan 8.150 nan 0.000 0.443 54 Q N -0.511 119.154 119.800 -0.225 0.000 2.124 54 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 54 Q C 2.101 177.971 176.000 -0.216 0.000 0.977 54 Q CA 1.653 57.188 55.803 -0.448 0.000 0.850 54 Q CB -0.314 27.849 28.738 -0.958 0.000 0.901 54 Q HN 0.511 nan 8.270 nan 0.000 0.429 55 V N 1.182 121.074 119.914 -0.037 0.000 2.379 55 V HA -0.231 3.889 4.120 0.000 0.000 0.245 55 V C 2.021 178.203 176.094 0.146 0.000 1.044 55 V CA 1.647 64.054 62.300 0.178 0.000 1.036 55 V CB -0.395 31.529 31.823 0.168 0.000 0.664 55 V HN 0.286 nan 8.190 nan 0.000 0.453 56 K N 0.390 120.821 120.400 0.052 0.000 2.057 56 K HA -0.103 4.217 4.320 0.000 0.000 0.207 56 K C 2.280 178.917 176.600 0.061 0.000 1.049 56 K CA 1.513 57.824 56.287 0.039 0.000 0.931 56 K CB -0.658 31.839 32.500 -0.004 0.000 0.714 56 K HN 0.543 nan 8.250 nan 0.000 0.440 57 G N 0.643 109.478 108.800 0.059 0.000 2.418 57 G HA2 -0.304 3.656 3.960 0.000 0.000 0.217 57 G HA3 -0.304 3.656 3.960 0.000 0.000 0.217 57 G C 1.355 176.359 174.900 0.173 0.000 1.158 57 G CA 1.216 46.366 45.100 0.083 0.000 0.771 57 G HN 0.356 nan 8.290 nan 0.000 0.545 58 H N 0.830 119.997 119.070 0.161 0.000 2.423 58 H HA 0.043 4.599 4.556 0.000 0.000 0.297 58 H C 2.630 178.074 175.328 0.193 0.000 1.075 58 H CA 1.659 57.864 56.048 0.262 0.000 1.342 58 H CB -0.564 29.482 29.762 0.473 0.000 1.395 58 H HN 0.218 nan 8.280 nan 0.000 0.530 59 G N 0.421 109.276 108.800 0.091 0.000 2.442 59 G HA2 -0.334 3.626 3.960 0.000 0.000 0.219 59 G HA3 -0.334 3.626 3.960 0.000 0.000 0.219 59 G C 1.725 176.627 174.900 0.004 0.000 1.141 59 G CA 0.873 45.978 45.100 0.009 0.000 0.763 59 G HN 0.481 nan 8.290 nan 0.000 0.554 60 K N 0.542 120.960 120.400 0.031 0.000 2.103 60 K HA -0.008 4.312 4.320 0.000 0.000 0.204 60 K C 2.427 179.054 176.600 0.046 0.000 1.052 60 K CA 1.044 57.353 56.287 0.036 0.000 0.945 60 K CB -0.139 32.381 32.500 0.033 0.000 0.722 60 K HN 0.221 nan 8.250 nan 0.000 0.443 61 K N 0.286 120.711 120.400 0.041 0.000 2.026 61 K HA -0.104 4.216 4.320 0.000 0.000 0.208 61 K C 2.032 178.653 176.600 0.036 0.000 1.048 61 K CA 1.494 57.816 56.287 0.060 0.000 0.929 61 K CB -0.128 32.438 32.500 0.110 0.000 0.713 61 K HN -0.036 nan 8.250 nan 0.000 0.439 62 V N 1.578 121.457 119.914 -0.058 0.000 2.287 62 V HA -0.291 3.830 4.120 0.000 0.000 0.248 62 V C 2.398 178.540 176.094 0.080 0.000 1.053 62 V CA 2.142 64.426 62.300 -0.026 0.000 1.027 62 V CB -0.742 31.013 31.823 -0.114 0.000 0.646 62 V HN 0.392 nan 8.190 nan 0.000 0.447 63 A N -0.245 122.644 122.820 0.115 0.000 1.902 63 A HA -0.251 4.069 4.320 0.000 0.000 0.217 63 A C 2.003 179.742 177.584 0.258 0.000 1.181 63 A CA 1.996 54.179 52.037 0.242 0.000 0.623 63 A CB -0.621 18.488 19.000 0.183 0.000 0.818 63 A HN 0.557 nan 8.150 nan 0.000 0.443 64 D N 0.132 120.628 120.400 0.161 0.000 2.144 64 D HA -0.060 4.580 4.640 0.000 0.000 0.199 64 D C 2.235 178.622 176.300 0.145 0.000 0.984 64 D CA 1.472 55.562 54.000 0.151 0.000 0.834 64 D CB -0.432 40.431 40.800 0.105 0.000 0.955 64 D HN 0.433 nan 8.370 nan 0.000 0.465 65 A N 0.859 123.749 122.820 0.117 0.000 1.877 65 A HA -0.125 4.195 4.320 0.000 0.000 0.216 65 A C 2.423 180.051 177.584 0.073 0.000 1.186 65 A CA 0.895 52.986 52.037 0.092 0.000 0.620 65 A CB -0.818 18.230 19.000 0.080 0.000 0.822 65 A HN 0.191 nan 8.150 nan 0.000 0.443 66 L N -0.706 120.556 121.223 0.065 0.000 2.042 66 L HA -0.179 4.161 4.340 0.000 0.000 0.210 66 L C 2.776 179.569 176.870 -0.129 0.000 1.076 66 L CA 1.800 56.608 54.840 -0.053 0.000 0.749 66 L CB -0.887 41.088 42.059 -0.140 0.000 0.893 66 L HN 0.350 nan 8.230 nan 0.000 0.432 67 T N -0.760 113.857 114.554 0.105 0.000 2.788 67 T HA -0.189 4.161 4.350 0.000 0.000 0.268 67 T C 1.679 176.447 174.700 0.113 0.000 1.044 67 T CA 1.677 63.913 62.100 0.225 0.000 1.139 67 T CB -0.327 68.803 68.868 0.437 0.000 0.867 67 T HN 0.308 nan 8.240 nan 0.000 0.454 68 N N 1.454 120.232 118.700 0.130 0.000 2.188 68 N HA -0.001 4.739 4.740 0.000 0.000 0.184 68 N C 1.899 177.528 175.510 0.198 0.000 1.018 68 N CA 1.389 54.547 53.050 0.181 0.000 0.858 68 N CB -0.435 38.141 38.487 0.147 0.000 0.989 68 N HN 0.340 nan 8.380 nan 0.000 0.426 69 A N -0.010 122.881 122.820 0.119 0.000 1.902 69 A HA -0.048 4.273 4.320 0.000 0.000 0.217 69 A C 2.389 180.059 177.584 0.143 0.000 1.181 69 A CA 1.584 53.712 52.037 0.151 0.000 0.623 69 A CB -0.837 18.255 19.000 0.153 0.000 0.818 69 A HN 0.176 nan 8.150 nan 0.000 0.443 70 V N -0.209 119.691 119.914 -0.022 0.000 2.358 70 V HA -0.211 3.910 4.120 0.000 0.000 0.246 70 V C 2.945 178.972 176.094 -0.112 0.000 1.047 70 V CA 1.824 64.001 62.300 -0.205 0.000 1.035 70 V CB -1.131 30.450 31.823 -0.404 0.000 0.658 70 V HN 0.589 nan 8.190 nan 0.000 0.452 71 A N -1.688 121.080 122.820 -0.087 0.000 2.172 71 A HA -0.129 4.191 4.320 0.000 0.000 0.216 71 A C 1.440 178.734 177.584 -0.484 0.000 1.154 71 A CA 1.102 52.998 52.037 -0.236 0.000 0.701 71 A CB -0.413 18.448 19.000 -0.232 0.000 0.789 71 A HN 0.728 nan 8.150 nan 0.000 0.465 72 H N -1.727 117.351 119.070 0.013 0.000 2.651 72 H HA 0.148 4.705 4.556 0.000 0.000 0.241 72 H C 1.159 176.503 175.328 0.028 0.000 1.225 72 H CA 0.192 56.251 56.048 0.019 0.000 0.942 72 H CB 0.202 29.977 29.762 0.021 0.000 1.996 72 H HN 0.197 nan 8.280 nan 0.000 0.600 73 V N 0.695 120.656 119.914 0.078 0.000 2.568 73 V HA -0.186 3.934 4.120 0.000 0.000 0.253 73 V C 1.110 177.250 176.094 0.077 0.000 1.072 73 V CA 1.946 64.303 62.300 0.096 0.000 1.084 73 V CB 0.041 31.892 31.823 0.047 0.000 0.676 73 V HN 0.362 nan 8.190 nan 0.000 0.469 74 D N 0.087 120.523 120.400 0.059 0.000 2.325 74 D HA 0.104 4.744 4.640 0.000 0.000 0.234 74 D C 0.220 176.553 176.300 0.055 0.000 1.122 74 D CA 0.693 54.721 54.000 0.047 0.000 0.850 74 D CB 0.268 41.087 40.800 0.032 0.000 0.921 74 D HN 0.674 nan 8.370 nan 0.000 0.513 75 D N -0.446 119.997 120.400 0.072 0.000 4.239 75 D HA 0.034 4.674 4.640 0.000 0.000 0.242 75 D C 1.205 177.536 176.300 0.052 0.000 1.453 75 D CA -0.083 53.951 54.000 0.057 0.000 0.841 75 D CB -0.233 40.607 40.800 0.066 0.000 1.362 75 D HN -0.199 nan 8.370 nan 0.000 0.855 76 M N -0.130 119.497 119.600 0.045 0.000 2.132 76 M HA 0.049 4.529 4.480 0.000 0.000 0.263 76 M C -0.890 175.403 176.300 -0.010 0.000 1.065 76 M CA 1.516 56.831 55.300 0.026 0.000 1.122 76 M CB -0.981 31.625 32.600 0.010 0.000 1.365 76 M HN 0.141 nan 8.290 nan 0.000 0.411 77 P HA -0.170 nan 4.420 nan 0.000 0.216 77 P C 0.885 178.171 177.300 -0.022 0.000 1.153 77 P CA 1.443 64.526 63.100 -0.027 0.000 0.858 77 P CB -0.128 31.558 31.700 -0.024 0.000 0.789 78 N N -0.794 117.894 118.700 -0.020 0.000 2.216 78 N HA -0.080 4.660 4.740 0.000 0.000 0.183 78 N C 1.596 177.075 175.510 -0.052 0.000 1.017 78 N CA 1.197 54.230 53.050 -0.029 0.000 0.861 78 N CB -0.744 37.726 38.487 -0.028 0.000 0.986 78 N HN -0.078 nan 8.380 nan 0.000 0.428 79 A N -0.052 122.727 122.820 -0.068 0.000 2.015 79 A HA 0.046 4.366 4.320 0.000 0.000 0.219 79 A C 1.635 179.187 177.584 -0.052 0.000 1.163 79 A CA 0.877 52.847 52.037 -0.112 0.000 0.646 79 A CB -0.344 18.593 19.000 -0.106 0.000 0.806 79 A HN 0.370 nan 8.150 nan 0.000 0.448 80 L N -1.089 120.118 121.223 -0.027 0.000 2.857 80 L HA 0.141 4.481 4.340 0.000 0.000 0.249 80 L C 2.094 178.964 176.870 0.001 0.000 1.172 80 L CA 0.343 55.178 54.840 -0.009 0.000 0.980 80 L CB 0.146 42.190 42.059 -0.025 0.000 1.299 80 L HN 0.373 nan 8.230 nan 0.000 0.535 81 S N 1.288 116.985 115.700 -0.004 0.000 2.368 81 S HA -0.298 4.172 4.470 0.000 0.000 0.226 81 S C 2.210 176.827 174.600 0.029 0.000 1.044 81 S CA 2.040 60.244 58.200 0.007 0.000 1.062 81 S CB 0.092 63.294 63.200 0.003 0.000 0.931 81 S HN 0.541 nan 8.310 nan 0.000 0.440 82 A N 1.005 123.845 122.820 0.033 0.000 1.902 82 A HA 0.032 4.352 4.320 0.000 0.000 0.217 82 A C 2.249 179.881 177.584 0.080 0.000 1.181 82 A CA 1.500 53.568 52.037 0.051 0.000 0.623 82 A CB -0.730 18.297 19.000 0.045 0.000 0.818 82 A HN 0.588 nan 8.150 nan 0.000 0.443 83 L N -0.952 120.330 121.223 0.098 0.000 2.156 83 L HA -0.111 4.229 4.340 0.000 0.000 0.208 83 L C 2.892 179.896 176.870 0.222 0.000 1.095 83 L CA 1.258 56.211 54.840 0.189 0.000 0.770 83 L CB -0.391 41.774 42.059 0.178 0.000 0.914 83 L HN 0.509 nan 8.230 nan 0.000 0.439 84 S N -0.098 115.660 115.700 0.096 0.000 2.356 84 S HA -0.217 4.254 4.470 0.000 0.000 0.223 84 S C 1.646 176.261 174.600 0.026 0.000 1.032 84 S CA 1.674 59.907 58.200 0.055 0.000 1.005 84 S CB -0.184 63.017 63.200 0.002 0.000 0.867 84 S HN 0.408 nan 8.310 nan 0.000 0.449 85 D N 0.979 121.390 120.400 0.017 0.000 2.104 85 D HA -0.106 4.534 4.640 0.000 0.000 0.194 85 D C 1.972 178.247 176.300 -0.042 0.000 0.994 85 D CA 1.077 55.067 54.000 -0.016 0.000 0.830 85 D CB -0.561 40.315 40.800 0.127 0.000 0.959 85 D HN 0.351 nan 8.370 nan 0.000 0.452 86 L N 0.766 122.013 121.223 0.039 0.000 2.012 86 L HA -0.202 4.138 4.340 0.000 0.000 0.210 86 L C 2.092 178.912 176.870 -0.083 0.000 1.073 86 L CA 1.972 56.809 54.840 -0.006 0.000 0.748 86 L CB -0.642 41.418 42.059 0.002 0.000 0.891 86 L HN 0.032 nan 8.230 nan 0.000 0.431 87 H N -1.008 118.054 119.070 -0.013 0.000 2.428 87 H HA 0.115 4.672 4.556 0.000 0.000 0.296 87 H C 2.112 177.303 175.328 -0.228 0.000 1.062 87 H CA 1.220 57.280 56.048 0.021 0.000 1.350 87 H CB -0.319 29.598 29.762 0.259 0.000 1.403 87 H HN 0.488 nan 8.280 nan 0.000 0.533 88 A N 0.326 122.976 122.820 -0.284 0.000 1.897 88 A HA -0.138 4.182 4.320 0.000 0.000 0.215 88 A C 1.449 178.640 177.584 -0.655 0.000 1.181 88 A CA 1.489 53.025 52.037 -0.835 0.000 0.620 88 A CB -0.172 18.408 19.000 -0.699 0.000 0.821 88 A HN 0.446 nan 8.150 nan 0.000 0.443 89 H N -1.258 117.701 119.070 -0.187 0.000 2.582 89 H HA 0.237 4.793 4.556 0.000 0.000 0.269 89 H C 1.457 176.712 175.328 -0.123 0.000 0.962 89 H CA 1.013 56.977 56.048 -0.140 0.000 1.230 89 H CB 0.312 30.023 29.762 -0.083 0.000 1.445 89 H HN 0.508 nan 8.280 nan 0.000 0.528 90 K N -0.036 120.339 120.400 -0.041 0.000 2.363 90 K HA 0.215 4.535 4.320 0.000 0.000 0.215 90 K C 2.109 178.644 176.600 -0.109 0.000 1.179 90 K CA -0.052 56.196 56.287 -0.065 0.000 0.856 90 K CB 0.457 32.919 32.500 -0.063 0.000 1.371 90 K HN -0.064 nan 8.250 nan 0.000 0.455 91 L N 1.099 122.227 121.223 -0.159 0.000 2.017 91 L HA -0.088 4.252 4.340 0.000 0.000 0.208 91 L C 0.327 177.127 176.870 -0.116 0.000 1.073 91 L CA 1.025 55.757 54.840 -0.180 0.000 0.745 91 L CB -0.507 41.371 42.059 -0.301 0.000 0.894 91 L HN 0.249 nan 8.230 nan 0.000 0.432 92 R N -0.923 119.499 120.500 -0.129 0.000 3.333 92 R HA -0.133 4.207 4.340 0.000 0.000 0.256 92 R C -0.674 175.658 176.300 0.053 0.000 1.010 92 R CA -0.026 56.006 56.100 -0.113 0.000 0.680 92 R CB -2.274 27.974 30.300 -0.088 0.000 1.102 92 R HN 0.069 nan 8.270 nan 0.000 0.440 93 V N 1.162 121.102 119.914 0.043 0.000 2.572 93 V HA -0.001 4.119 4.120 0.000 0.000 0.291 93 V C 1.169 177.387 176.094 0.206 0.000 1.039 93 V CA -0.199 61.955 62.300 -0.244 0.000 1.055 93 V CB 1.134 32.675 31.823 -0.470 0.000 0.969 93 V HN 0.252 nan 8.190 nan 0.000 0.482 94 D N 6.493 127.023 120.400 0.217 0.000 2.488 94 D HA 0.030 4.670 4.640 0.000 0.000 0.238 94 D C -1.548 174.900 176.300 0.247 0.000 1.138 94 D CA -1.167 52.998 54.000 0.275 0.000 0.873 94 D CB 1.868 42.825 40.800 0.261 0.000 1.183 94 D HN 0.258 nan 8.370 nan 0.000 0.458 95 P HA -0.198 nan 4.420 nan 0.000 0.217 95 P C 1.560 178.970 177.300 0.183 0.000 1.151 95 P CA 1.345 64.500 63.100 0.092 0.000 0.849 95 P CB 0.054 31.660 31.700 -0.158 0.000 0.787 96 V N -2.226 117.750 119.914 0.105 0.000 2.453 96 V HA -0.282 3.838 4.120 0.000 0.000 0.252 96 V C 1.847 177.971 176.094 0.050 0.000 1.068 96 V CA 2.117 64.452 62.300 0.058 0.000 1.070 96 V CB -1.622 30.225 31.823 0.039 0.000 0.664 96 V HN 0.113 nan 8.190 nan 0.000 0.461 97 N N 0.346 119.086 118.700 0.068 0.000 2.289 97 N HA -0.080 4.660 4.740 0.000 0.000 0.184 97 N C 1.588 177.022 175.510 -0.127 0.000 1.016 97 N CA 1.830 54.855 53.050 -0.041 0.000 0.872 97 N CB -0.393 38.058 38.487 -0.059 0.000 0.973 97 N HN 0.616 nan 8.380 nan 0.000 0.433 98 F N 1.736 121.641 119.950 -0.075 0.000 2.293 98 F HA -0.017 4.510 4.527 -0.000 0.000 0.300 98 F C 2.258 178.010 175.800 -0.080 0.000 1.086 98 F CA 0.847 58.795 58.000 -0.087 0.000 1.375 98 F CB -0.090 38.829 39.000 -0.135 0.000 1.045 98 F HN -0.062 nan 8.300 nan 0.000 0.516 99 K N 0.140 120.583 120.400 0.072 0.000 2.155 99 K HA -0.049 4.271 4.320 0.000 0.000 0.203 99 K C 1.968 178.544 176.600 -0.040 0.000 1.052 99 K CA 0.880 57.172 56.287 0.009 0.000 0.948 99 K CB -0.250 32.232 32.500 -0.030 0.000 0.728 99 K HN 0.307 nan 8.250 nan 0.000 0.448 100 L N 0.519 121.657 121.223 -0.141 0.000 2.056 100 L HA -0.162 4.178 4.340 0.000 0.000 0.207 100 L C 2.357 179.223 176.870 -0.007 0.000 1.078 100 L CA 0.533 55.205 54.840 -0.279 0.000 0.749 100 L CB -0.397 41.370 42.059 -0.487 0.000 0.901 100 L HN 0.153 nan 8.230 nan 0.000 0.433 101 L N -0.710 120.506 121.223 -0.011 0.000 2.072 101 L HA -0.096 4.244 4.340 0.000 0.000 0.205 101 L C 2.570 179.471 176.870 0.052 0.000 1.079 101 L CA 1.619 56.466 54.840 0.011 0.000 0.752 101 L CB -0.512 41.518 42.059 -0.048 0.000 0.906 101 L HN 0.040 nan 8.230 nan 0.000 0.436 102 S N -1.067 114.672 115.700 0.065 0.000 2.359 102 S HA -0.295 4.175 4.470 0.000 0.000 0.224 102 S C 1.958 176.636 174.600 0.129 0.000 1.035 102 S CA 1.573 59.826 58.200 0.088 0.000 1.018 102 S CB -0.620 62.628 63.200 0.080 0.000 0.876 102 S HN 0.771 nan 8.310 nan 0.000 0.448 103 H N 0.552 119.662 119.070 0.067 0.000 2.319 103 H HA -0.082 4.474 4.556 0.000 0.000 0.299 103 H C 2.120 177.514 175.328 0.109 0.000 1.092 103 H CA 1.853 57.964 56.048 0.104 0.000 1.302 103 H CB -0.790 29.043 29.762 0.118 0.000 1.373 103 H HN 0.384 nan 8.280 nan 0.000 0.497 104 C N 0.071 119.373 119.300 0.003 0.000 2.432 104 C HA -0.011 4.449 4.460 0.000 0.000 0.280 104 C C 2.951 177.889 174.990 -0.087 0.000 1.353 104 C CA 0.648 59.618 59.018 -0.081 0.000 1.766 104 C CB -1.101 26.663 27.740 0.039 0.000 1.924 104 C HN 0.551 nan 8.230 nan 0.000 0.509 105 L N -0.032 121.182 121.223 -0.015 0.000 2.109 105 L HA -0.101 4.239 4.340 0.000 0.000 0.207 105 L C 2.523 179.392 176.870 -0.002 0.000 1.086 105 L CA 1.228 56.085 54.840 0.029 0.000 0.760 105 L CB -0.458 41.665 42.059 0.106 0.000 0.910 105 L HN 0.365 nan 8.230 nan 0.000 0.437 106 L N -1.091 120.123 121.223 -0.014 0.000 2.056 106 L HA -0.179 4.161 4.340 0.000 0.000 0.207 106 L C 2.513 179.221 176.870 -0.271 0.000 1.078 106 L CA 0.776 55.596 54.840 -0.034 0.000 0.749 106 L CB -0.442 41.671 42.059 0.090 0.000 0.901 106 L HN 0.067 nan 8.230 nan 0.000 0.433 107 V N -0.468 119.264 119.914 -0.304 0.000 2.343 107 V HA -0.291 3.829 4.120 0.000 0.000 0.247 107 V C 2.546 178.448 176.094 -0.319 0.000 1.051 107 V CA 2.359 64.454 62.300 -0.343 0.000 1.036 107 V CB -0.810 30.814 31.823 -0.331 0.000 0.654 107 V HN 0.488 nan 8.190 nan 0.000 0.451 108 T N 0.471 114.886 114.554 -0.232 0.000 2.746 108 T HA -0.108 4.242 4.350 0.000 0.000 0.267 108 T C 1.880 176.419 174.700 -0.268 0.000 1.039 108 T CA 1.482 63.466 62.100 -0.193 0.000 1.142 108 T CB -0.281 68.510 68.868 -0.127 0.000 0.866 108 T HN 0.309 nan 8.240 nan 0.000 0.444 109 L N 0.759 121.813 121.223 -0.283 0.000 2.093 109 L HA -0.053 4.287 4.340 0.000 0.000 0.208 109 L C 3.091 179.658 176.870 -0.506 0.000 1.085 109 L CA 1.128 55.793 54.840 -0.291 0.000 0.755 109 L CB -0.752 41.259 42.059 -0.079 0.000 0.904 109 L HN 0.244 nan 8.230 nan 0.000 0.435 110 A N 0.272 122.552 122.820 -0.900 0.000 1.902 110 A HA -0.168 4.152 4.320 0.000 0.000 0.217 110 A C 2.488 179.749 177.584 -0.538 0.000 1.181 110 A CA 1.771 53.115 52.037 -1.155 0.000 0.623 110 A CB -0.632 17.631 19.000 -1.228 0.000 0.818 110 A HN 0.401 nan 8.150 nan 0.000 0.443 111 A N -2.056 120.496 122.820 -0.447 0.000 2.066 111 A HA -0.086 4.234 4.320 0.000 0.000 0.218 111 A C 1.902 179.175 177.584 -0.518 0.000 1.157 111 A CA 1.350 53.134 52.037 -0.422 0.000 0.670 111 A CB -0.585 18.158 19.000 -0.429 0.000 0.804 111 A HN 0.688 nan 8.150 nan 0.000 0.453 112 H N -1.682 117.173 119.070 -0.358 0.000 2.729 112 H HA 0.310 4.867 4.556 0.000 0.000 0.263 112 H C -0.094 175.128 175.328 -0.177 0.000 0.961 112 H CA 0.244 56.105 56.048 -0.313 0.000 1.217 112 H CB 0.444 29.847 29.762 -0.598 0.000 1.447 112 H HN 0.293 nan 8.280 nan 0.000 0.496 113 L N 3.710 124.894 121.223 -0.065 0.000 2.709 113 L HA 0.187 4.527 4.340 0.000 0.000 0.236 113 L C -1.471 175.417 176.870 0.031 0.000 1.266 113 L CA -1.345 53.504 54.840 0.016 0.000 0.987 113 L CB 1.207 43.310 42.059 0.074 0.000 1.306 113 L HN -0.037 nan 8.230 nan 0.000 0.467 114 P HA -0.247 nan 4.420 nan 0.000 0.215 114 P C 1.311 178.651 177.300 0.066 0.000 1.157 114 P CA 1.675 64.787 63.100 0.020 0.000 0.874 114 P CB 0.540 32.234 31.700 -0.010 0.000 0.790 115 A N -0.212 122.643 122.820 0.058 0.000 1.975 115 A HA -0.086 4.234 4.320 0.000 0.000 0.215 115 A C 2.019 179.652 177.584 0.081 0.000 1.170 115 A CA 1.201 53.275 52.037 0.061 0.000 0.656 115 A CB -0.776 18.250 19.000 0.043 0.000 0.821 115 A HN 0.105 nan 8.150 nan 0.000 0.449 116 E N -1.193 119.070 120.200 0.105 0.000 2.299 116 E HA 0.088 4.438 4.350 0.000 0.000 0.193 116 E C 0.210 176.909 176.600 0.166 0.000 0.998 116 E CA 0.044 56.515 56.400 0.118 0.000 0.851 116 E CB -0.188 29.583 29.700 0.120 0.000 0.795 116 E HN 0.502 nan 8.360 nan 0.000 0.492 117 F N 2.752 122.715 119.950 0.023 0.000 2.666 117 F HA 0.085 4.612 4.527 0.000 0.000 0.362 117 F C 0.338 176.165 175.800 0.045 0.000 1.190 117 F CA -0.416 57.598 58.000 0.023 0.000 1.328 117 F CB -0.731 38.257 39.000 -0.019 0.000 1.682 117 F HN -0.197 nan 8.300 nan 0.000 0.623 118 T N 0.419 114.931 114.554 -0.070 0.000 2.849 118 T HA 0.252 4.603 4.350 0.000 0.000 0.284 118 T C -1.518 173.084 174.700 -0.164 0.000 1.004 118 T CA -1.663 60.393 62.100 -0.073 0.000 1.021 118 T CB 1.326 70.177 68.868 -0.029 0.000 1.013 118 T HN 0.077 nan 8.240 nan 0.000 0.527 119 P HA -0.131 nan 4.420 nan 0.000 0.216 119 P C 1.669 178.899 177.300 -0.117 0.000 1.154 119 P CA 1.759 64.801 63.100 -0.096 0.000 0.865 119 P CB -0.278 31.388 31.700 -0.057 0.000 0.789 120 A N -0.826 121.944 122.820 -0.084 0.000 1.877 120 A HA -0.165 4.155 4.320 0.000 0.000 0.216 120 A C 2.326 179.871 177.584 -0.065 0.000 1.186 120 A CA 1.917 53.914 52.037 -0.065 0.000 0.620 120 A CB -1.684 17.292 19.000 -0.040 0.000 0.822 120 A HN 0.023 nan 8.150 nan 0.000 0.443 121 V N -0.200 119.666 119.914 -0.080 0.000 2.343 121 V HA -0.327 3.793 4.120 0.000 0.000 0.247 121 V C 2.426 178.468 176.094 -0.087 0.000 1.051 121 V CA 2.375 64.637 62.300 -0.062 0.000 1.036 121 V CB -1.181 30.613 31.823 -0.049 0.000 0.654 121 V HN 0.853 nan 8.190 nan 0.000 0.451 122 H N 0.214 119.020 119.070 -0.440 0.000 2.319 122 H HA -0.213 4.343 4.556 0.000 0.000 0.299 122 H C 2.253 177.487 175.328 -0.155 0.000 1.092 122 H CA 1.519 57.243 56.048 -0.539 0.000 1.302 122 H CB 0.080 29.392 29.762 -0.749 0.000 1.373 122 H HN 0.429 nan 8.280 nan 0.000 0.497 123 A N 0.002 122.793 122.820 -0.049 0.000 1.902 123 A HA -0.150 4.170 4.320 0.000 0.000 0.217 123 A C 2.587 180.189 177.584 0.029 0.000 1.181 123 A CA 1.699 53.703 52.037 -0.054 0.000 0.623 123 A CB -0.691 18.255 19.000 -0.089 0.000 0.818 123 A HN 0.489 nan 8.150 nan 0.000 0.443 124 S N -0.157 115.564 115.700 0.035 0.000 2.383 124 S HA -0.047 4.423 4.470 0.000 0.000 0.227 124 S C 1.786 176.466 174.600 0.135 0.000 1.026 124 S CA 1.308 59.547 58.200 0.064 0.000 0.981 124 S CB -0.402 62.819 63.200 0.035 0.000 0.818 124 S HN 0.497 nan 8.310 nan 0.000 0.472 125 L N 1.008 122.329 121.223 0.164 0.000 2.141 125 L HA -0.120 4.220 4.340 0.000 0.000 0.209 125 L C 2.309 179.341 176.870 0.269 0.000 1.094 125 L CA 1.220 56.214 54.840 0.257 0.000 0.763 125 L CB -0.470 41.763 42.059 0.290 0.000 0.908 125 L HN 0.248 nan 8.230 nan 0.000 0.437 126 D N 0.174 120.708 120.400 0.223 0.000 2.117 126 D HA -0.169 4.471 4.640 0.000 0.000 0.198 126 D C 2.164 178.532 176.300 0.113 0.000 0.982 126 D CA 1.240 55.349 54.000 0.181 0.000 0.828 126 D CB 0.210 41.112 40.800 0.171 0.000 0.967 126 D HN 0.100 nan 8.370 nan 0.000 0.464 127 K N -0.749 119.714 120.400 0.105 0.000 2.057 127 K HA -0.110 4.210 4.320 0.000 0.000 0.206 127 K C 2.020 178.667 176.600 0.079 0.000 1.050 127 K CA 0.798 57.126 56.287 0.069 0.000 0.935 127 K CB -0.310 32.228 32.500 0.063 0.000 0.715 127 K HN 0.183 nan 8.250 nan 0.000 0.439 128 F N 2.048 121.997 119.950 -0.003 0.000 2.102 128 F HA -0.161 4.366 4.527 -0.000 0.000 0.298 128 F C 1.705 177.482 175.800 -0.038 0.000 1.105 128 F CA 1.376 59.359 58.000 -0.028 0.000 1.239 128 F CB -0.322 38.657 39.000 -0.036 0.000 0.991 128 F HN -0.124 nan 8.300 nan 0.000 0.474 129 L N -0.113 120.971 121.223 -0.232 0.000 2.141 129 L HA -0.148 4.192 4.340 0.000 0.000 0.209 129 L C 2.747 179.479 176.870 -0.230 0.000 1.094 129 L CA 1.007 55.666 54.840 -0.302 0.000 0.763 129 L CB -1.171 40.863 42.059 -0.042 0.000 0.908 129 L HN 0.272 nan 8.230 nan 0.000 0.437 130 A N -0.614 122.125 122.820 -0.134 0.000 1.930 130 A HA -0.148 4.172 4.320 0.000 0.000 0.217 130 A C 2.505 179.987 177.584 -0.169 0.000 1.175 130 A CA 1.846 53.815 52.037 -0.113 0.000 0.627 130 A CB -0.442 18.524 19.000 -0.058 0.000 0.815 130 A HN 0.359 nan 8.150 nan 0.000 0.443 131 S N -0.353 115.231 115.700 -0.194 0.000 2.383 131 S HA -0.107 4.363 4.470 0.000 0.000 0.227 131 S C 1.874 176.313 174.600 -0.268 0.000 1.026 131 S CA 1.323 59.407 58.200 -0.193 0.000 0.981 131 S CB -0.407 62.708 63.200 -0.141 0.000 0.818 131 S HN 0.332 nan 8.310 nan 0.000 0.472 132 V N 1.817 121.487 119.914 -0.407 0.000 2.295 132 V HA -0.159 3.961 4.120 0.000 0.000 0.246 132 V C 2.431 178.341 176.094 -0.308 0.000 1.049 132 V CA 1.907 63.970 62.300 -0.395 0.000 1.024 132 V CB -0.908 30.592 31.823 -0.539 0.000 0.648 132 V HN 0.431 nan 8.190 nan 0.000 0.447 133 S N -0.407 115.121 115.700 -0.287 0.000 2.382 133 S HA -0.202 4.268 4.470 0.000 0.000 0.228 133 S C 2.054 176.367 174.600 -0.479 0.000 1.027 133 S CA 1.915 59.896 58.200 -0.365 0.000 0.991 133 S CB -0.406 62.671 63.200 -0.205 0.000 0.823 133 S HN 0.686 nan 8.310 nan 0.000 0.469 134 T N 1.914 116.272 114.554 -0.327 0.000 2.821 134 T HA -0.026 4.324 4.350 0.000 0.000 0.267 134 T C 1.926 176.461 174.700 -0.275 0.000 1.046 134 T CA 1.032 62.960 62.100 -0.287 0.000 1.139 134 T CB -0.304 68.448 68.868 -0.193 0.000 0.871 134 T HN 0.194 nan 8.240 nan 0.000 0.454 135 V N 1.554 121.321 119.914 -0.245 0.000 2.307 135 V HA -0.056 4.064 4.120 0.000 0.000 0.245 135 V C 2.418 178.382 176.094 -0.216 0.000 1.045 135 V CA 1.338 63.524 62.300 -0.190 0.000 1.024 135 V CB -0.619 31.112 31.823 -0.152 0.000 0.651 135 V HN 0.449 nan 8.190 nan 0.000 0.449 136 L N 0.730 121.767 121.223 -0.309 0.000 2.353 136 L HA -0.106 4.234 4.340 0.000 0.000 0.220 136 L C 2.173 178.829 176.870 -0.357 0.000 1.133 136 L CA 1.819 56.463 54.840 -0.328 0.000 0.798 136 L CB -0.707 41.086 42.059 -0.443 0.000 0.922 136 L HN 0.606 nan 8.230 nan 0.000 0.445 137 T N -5.919 108.316 114.554 -0.531 0.000 3.044 137 T HA 0.045 4.395 4.350 0.000 0.000 0.260 137 T C 1.730 176.247 174.700 -0.304 0.000 1.019 137 T CA 0.361 62.051 62.100 -0.683 0.000 0.921 137 T CB 0.204 68.432 68.868 -1.067 0.000 1.053 137 T HN 0.278 nan 8.240 nan 0.000 0.533 138 S N 2.282 117.875 115.700 -0.179 0.000 2.419 138 S HA -0.035 4.435 4.470 0.000 0.000 0.233 138 S C 1.600 176.197 174.600 -0.004 0.000 1.016 138 S CA 0.494 58.638 58.200 -0.093 0.000 0.974 138 S CB -0.503 62.646 63.200 -0.085 0.000 0.786 138 S HN 0.559 nan 8.310 nan 0.000 0.492 139 K N -0.417 120.011 120.400 0.048 0.000 2.410 139 K HA 0.241 4.562 4.320 0.000 0.000 0.200 139 K C 0.490 177.142 176.600 0.086 0.000 1.023 139 K CA -0.213 56.105 56.287 0.052 0.000 1.149 139 K CB -0.026 32.468 32.500 -0.010 0.000 0.859 139 K HN 0.287 nan 8.250 nan 0.000 0.514 140 Y N 1.305 121.547 120.300 -0.096 0.000 2.224 140 Y HA -0.088 4.462 4.550 0.000 0.000 0.289 140 Y C 1.065 176.962 175.900 -0.006 0.000 1.146 140 Y CA 1.076 59.138 58.100 -0.064 0.000 1.182 140 Y CB 0.176 38.601 38.460 -0.059 0.000 0.983 140 Y HN -0.037 nan 8.280 nan 0.000 0.524 141 R N 0.000 120.590 120.500 0.149 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.156 56.100 0.093 0.000 0.921 141 R CB 0.000 30.347 30.300 0.078 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535