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 1x23_1_A DATA FIRST_RESID -6 DATA SEQUENCE LGSPEFXMAL KRINKELSDL ARDPPAQCSA GPVGDDMFHW QATIMGPNDS DATA SEQUENCE PYQGGVFFLT IHFPTDYPFK PPKVAFTTRI YHPNINSNGS ICLDILRSQW DATA SEQUENCE SPALTISKVL LSICSLLCDP NPDDPLVPEI ARIYKTDRDK YNRISREWTQ DATA SEQUENCE KYAM 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 -6 L HA 0.000 nan 4.340 nan 0.000 0.249 -6 L C 0.000 176.842 176.870 -0.047 0.000 1.165 -6 L CA 0.000 54.818 54.840 -0.037 0.000 0.813 -6 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 -5 G N 0.589 109.349 108.800 -0.067 0.000 2.522 -5 G HA2 0.479 4.437 3.960 -0.003 0.000 0.304 -5 G HA3 0.479 4.437 3.960 -0.003 0.000 0.304 -5 G C -0.224 174.690 174.900 0.024 0.000 1.210 -5 G CA -0.216 44.843 45.100 -0.069 0.000 0.960 -5 G HN 0.506 nan 8.290 nan 0.000 0.497 -4 S N -0.251 115.503 115.700 0.090 0.000 2.580 -4 S HA 0.300 4.768 4.470 -0.003 0.000 0.274 -4 S C -1.086 173.605 174.600 0.151 0.000 1.329 -4 S CA -1.032 57.238 58.200 0.117 0.000 1.036 -4 S CB 1.245 64.534 63.200 0.147 0.000 0.919 -4 S HN 0.242 nan 8.310 nan 0.000 0.515 -3 P HA -0.061 nan 4.420 nan 0.000 0.222 -3 P C 0.895 178.293 177.300 0.164 0.000 1.147 -3 P CA 0.812 63.982 63.100 0.117 0.000 0.790 -3 P CB -0.024 31.716 31.700 0.067 0.000 0.780 -2 E N -1.112 119.192 120.200 0.173 0.000 2.489 -2 E HA -0.050 4.298 4.350 -0.003 0.000 0.193 -2 E C 0.672 177.448 176.600 0.293 0.000 1.057 -2 E CA -0.503 56.038 56.400 0.236 0.000 0.866 -2 E CB -0.603 29.206 29.700 0.182 0.000 0.916 -2 E HN 0.129 nan 8.360 nan 0.000 0.500 2 A N 0.862 123.727 122.820 0.075 0.000 1.873 2 A HA -0.090 4.228 4.320 -0.003 0.000 0.215 2 A C 1.820 179.331 177.584 -0.121 0.000 1.186 2 A CA 1.676 53.777 52.037 0.106 0.000 0.616 2 A CB -0.550 18.680 19.000 0.384 0.000 0.823 2 A HN 0.400 nan 8.150 nan 0.000 0.442 3 L N 0.108 121.259 121.223 -0.120 0.000 2.012 3 L HA -0.158 4.180 4.340 -0.003 0.000 0.210 3 L C 2.281 178.970 176.870 -0.302 0.000 1.073 3 L CA 2.697 57.374 54.840 -0.271 0.000 0.748 3 L CB -0.621 41.394 42.059 -0.072 0.000 0.891 3 L HN 0.464 nan 8.230 nan 0.000 0.431 4 K N -0.886 119.271 120.400 -0.404 0.000 2.032 4 K HA -0.281 4.037 4.320 -0.003 0.000 0.209 4 K C 2.388 178.856 176.600 -0.221 0.000 1.048 4 K CA 1.641 57.703 56.287 -0.376 0.000 0.927 4 K CB -0.164 31.983 32.500 -0.589 0.000 0.712 4 K HN 0.151 nan 8.250 nan 0.000 0.441 5 R N 1.191 121.573 120.500 -0.196 0.000 2.083 5 R HA -0.064 4.274 4.340 -0.003 0.000 0.237 5 R C 2.018 178.250 176.300 -0.115 0.000 1.137 5 R CA 1.691 57.717 56.100 -0.124 0.000 0.951 5 R CB -0.623 29.608 30.300 -0.115 0.000 0.851 5 R HN 0.318 nan 8.270 nan 0.000 0.434 6 I N 0.297 120.720 120.570 -0.246 0.000 2.226 6 I HA -0.273 3.895 4.170 -0.003 0.000 0.245 6 I C 1.749 177.781 176.117 -0.141 0.000 1.100 6 I CA 1.819 62.867 61.300 -0.421 0.000 1.374 6 I CB -0.431 37.041 38.000 -0.879 0.000 1.057 6 I HN 0.292 nan 8.210 nan 0.000 0.413 7 N N 0.667 119.285 118.700 -0.135 0.000 2.069 7 N HA -0.254 4.485 4.740 -0.003 0.000 0.191 7 N C 1.822 177.320 175.510 -0.019 0.000 1.031 7 N CA 1.225 54.241 53.050 -0.057 0.000 0.852 7 N CB -0.095 38.345 38.487 -0.077 0.000 1.018 7 N HN 0.141 nan 8.380 nan 0.000 0.423 8 K N 1.590 121.970 120.400 -0.034 0.000 2.032 8 K HA -0.129 4.189 4.320 -0.003 0.000 0.209 8 K C 1.521 178.140 176.600 0.032 0.000 1.048 8 K CA 1.426 57.708 56.287 -0.009 0.000 0.927 8 K CB -0.066 32.419 32.500 -0.023 0.000 0.712 8 K HN 0.270 nan 8.250 nan 0.000 0.441 9 E N -0.045 120.188 120.200 0.056 0.000 2.110 9 E HA -0.205 4.144 4.350 -0.003 0.000 0.193 9 E C 1.946 178.679 176.600 0.220 0.000 0.988 9 E CA 1.183 57.661 56.400 0.131 0.000 0.804 9 E CB -0.237 29.546 29.700 0.139 0.000 0.745 9 E HN 0.200 nan 8.360 nan 0.000 0.458 10 L N 1.162 122.539 121.223 0.257 0.000 2.017 10 L HA -0.162 4.176 4.340 -0.003 0.000 0.208 10 L C 2.251 179.145 176.870 0.040 0.000 1.073 10 L CA 1.779 56.723 54.840 0.173 0.000 0.745 10 L CB -0.551 41.523 42.059 0.024 0.000 0.894 10 L HN -0.097 nan 8.230 nan 0.000 0.432 11 S N -0.158 115.556 115.700 0.024 0.000 2.359 11 S HA -0.208 4.261 4.470 -0.003 0.000 0.224 11 S C 1.595 176.206 174.600 0.018 0.000 1.035 11 S CA 1.532 59.734 58.200 0.005 0.000 1.018 11 S CB -0.549 62.652 63.200 0.001 0.000 0.876 11 S HN 0.563 nan 8.310 nan 0.000 0.448 12 D N 0.996 121.419 120.400 0.039 0.000 2.117 12 D HA -0.049 4.590 4.640 -0.003 0.000 0.197 12 D C 1.911 178.240 176.300 0.048 0.000 0.987 12 D CA 0.569 54.593 54.000 0.040 0.000 0.829 12 D CB -0.483 40.346 40.800 0.049 0.000 0.961 12 D HN 0.212 nan 8.370 nan 0.000 0.460 13 L N 0.901 122.170 121.223 0.077 0.000 2.046 13 L HA -0.073 4.265 4.340 -0.003 0.000 0.208 13 L C 2.149 179.038 176.870 0.032 0.000 1.077 13 L CA 1.709 56.596 54.840 0.079 0.000 0.747 13 L CB -0.679 41.468 42.059 0.146 0.000 0.896 13 L HN -0.024 nan 8.230 nan 0.000 0.432 14 A N -0.491 122.332 122.820 0.006 0.000 1.908 14 A HA -0.270 4.049 4.320 -0.003 0.000 0.218 14 A C 2.554 180.132 177.584 -0.009 0.000 1.181 14 A CA 2.014 54.039 52.037 -0.020 0.000 0.627 14 A CB -0.641 18.334 19.000 -0.043 0.000 0.818 14 A HN 0.506 nan 8.150 nan 0.000 0.445 15 R N -1.032 119.468 120.500 -0.000 0.000 2.093 15 R HA -0.080 4.258 4.340 -0.003 0.000 0.224 15 R C -0.478 175.826 176.300 0.006 0.000 1.101 15 R CA 1.484 57.585 56.100 0.001 0.000 0.979 15 R CB 0.115 30.417 30.300 0.003 0.000 0.877 15 R HN 0.413 nan 8.270 nan 0.000 0.441 16 D N 0.512 120.920 120.400 0.013 0.000 2.472 16 D HA 0.213 4.851 4.640 -0.003 0.000 0.248 16 D C -2.649 173.665 176.300 0.023 0.000 1.271 16 D CA -1.915 52.094 54.000 0.016 0.000 0.888 16 D CB 1.285 42.093 40.800 0.015 0.000 1.337 16 D HN 0.019 nan 8.370 nan 0.000 0.526 17 P HA 0.331 nan 4.420 nan 0.000 0.277 17 P C -2.485 174.831 177.300 0.026 0.000 1.240 17 P CA -1.294 61.823 63.100 0.027 0.000 0.798 17 P CB 0.179 31.890 31.700 0.017 0.000 0.979 18 P HA 0.048 nan 4.420 nan 0.000 0.268 18 P C -0.114 177.200 177.300 0.024 0.000 1.205 18 P CA 0.009 63.126 63.100 0.028 0.000 0.771 18 P CB 0.163 31.882 31.700 0.032 0.000 0.858 19 A N 3.312 126.147 122.820 0.025 0.000 2.598 19 A HA -0.107 4.211 4.320 -0.003 0.000 0.239 19 A C 0.854 178.454 177.584 0.026 0.000 1.032 19 A CA 0.561 52.613 52.037 0.025 0.000 0.760 19 A CB -0.917 18.100 19.000 0.029 0.000 0.946 19 A HN 0.693 nan 8.150 nan 0.000 0.512 20 Q N -1.226 118.587 119.800 0.022 0.000 2.489 20 Q HA -0.210 4.129 4.340 -0.003 0.000 0.259 20 Q C -0.356 175.649 176.000 0.009 0.000 0.934 20 Q CA 1.028 56.844 55.803 0.022 0.000 1.131 20 Q CB -2.560 26.204 28.738 0.043 0.000 1.472 20 Q HN 0.799 nan 8.270 nan 0.000 0.560 21 C N -0.076 119.225 119.300 0.002 0.000 2.848 21 C HA 0.912 5.370 4.460 -0.003 0.000 0.317 21 C C 0.298 175.278 174.990 -0.016 0.000 1.260 21 C CA 0.094 59.105 59.018 -0.012 0.000 1.656 21 C CB 2.048 29.790 27.740 0.002 0.000 2.174 21 C HN 0.520 nan 8.230 nan 0.000 0.479 22 S N 0.265 115.949 115.700 -0.028 0.000 2.565 22 S HA 0.931 5.400 4.470 -0.003 0.000 0.269 22 S C -1.164 173.428 174.600 -0.013 0.000 1.153 22 S CA -0.273 57.912 58.200 -0.025 0.000 0.835 22 S CB 1.618 64.791 63.200 -0.045 0.000 1.122 22 S HN 2.014 nan 8.310 nan 0.000 0.462 23 A N 0.014 122.824 122.820 -0.017 0.000 2.605 23 A HA 1.004 5.322 4.320 -0.003 0.000 0.294 23 A C -0.158 177.270 177.584 -0.259 0.000 1.062 23 A CA -0.222 51.821 52.037 0.011 0.000 0.682 23 A CB 0.874 20.025 19.000 0.252 0.000 1.278 23 A HN 2.409 nan 8.150 nan 0.000 0.410 24 G N -0.113 108.426 108.800 -0.436 0.000 2.349 24 G HA2 0.647 4.606 3.960 -0.003 0.000 0.294 24 G HA3 0.647 4.606 3.960 -0.003 0.000 0.294 24 G C -3.578 170.773 174.900 -0.915 0.000 1.380 24 G CA -0.768 43.669 45.100 -1.105 0.000 0.811 24 G HN 0.566 nan 8.290 nan 0.000 0.519 25 P HA 0.312 nan 4.420 nan 0.000 0.264 25 P C 0.235 177.392 177.300 -0.239 0.000 1.183 25 P CA -0.060 62.783 63.100 -0.428 0.000 0.763 25 P CB 0.961 32.499 31.700 -0.271 0.000 0.807 26 V N -0.227 119.576 119.914 -0.185 0.000 2.483 26 V HA 0.784 4.902 4.120 -0.003 0.000 0.295 26 V C 1.043 177.045 176.094 -0.154 0.000 1.035 26 V CA -0.223 61.951 62.300 -0.210 0.000 0.896 26 V CB 0.649 32.279 31.823 -0.322 0.000 0.986 26 V HN 0.868 nan 8.190 nan 0.000 0.447 27 G N 2.404 111.148 108.800 -0.093 0.000 2.249 27 G HA2 -0.238 3.721 3.960 -0.003 0.000 0.273 27 G HA3 -0.238 3.721 3.960 -0.003 0.000 0.273 27 G C 0.249 175.148 174.900 -0.001 0.000 1.036 27 G CA 0.400 45.479 45.100 -0.035 0.000 0.824 27 G HN 1.371 nan 8.290 nan 0.000 0.504 28 D N -1.053 119.337 120.400 -0.016 0.000 3.039 28 D HA -0.163 4.475 4.640 -0.003 0.000 0.222 28 D C 0.147 176.487 176.300 0.067 0.000 1.179 28 D CA 1.924 55.930 54.000 0.010 0.000 0.880 28 D CB -0.752 40.057 40.800 0.015 0.000 1.115 28 D HN 0.707 nan 8.370 nan 0.000 0.416 29 D N 0.138 120.602 120.400 0.107 0.000 2.380 29 D HA 0.198 4.836 4.640 -0.003 0.000 0.230 29 D C 1.218 177.681 176.300 0.272 0.000 1.154 29 D CA -0.467 53.662 54.000 0.215 0.000 0.859 29 D CB 0.869 41.833 40.800 0.274 0.000 1.045 29 D HN -0.145 nan 8.370 nan 0.000 0.495 30 M N 3.629 123.375 119.600 0.244 0.000 2.446 30 M HA -0.006 4.472 4.480 -0.003 0.000 0.263 30 M C 0.614 176.990 176.300 0.126 0.000 1.066 30 M CA 1.296 56.689 55.300 0.156 0.000 1.087 30 M CB -0.294 32.276 32.600 -0.049 0.000 1.406 30 M HN 0.375 nan 8.290 nan 0.000 0.459 31 F N -2.290 117.814 119.950 0.257 0.000 2.765 31 F HA 0.137 4.663 4.527 -0.003 0.000 0.302 31 F C 0.838 176.889 175.800 0.419 0.000 1.111 31 F CA 0.154 58.319 58.000 0.274 0.000 1.359 31 F CB -0.112 38.998 39.000 0.183 0.000 1.097 31 F HN 0.139 nan 8.300 nan 0.000 0.577 32 H N -0.368 118.986 119.070 0.474 0.000 2.860 32 H HA 0.203 4.757 4.556 -0.003 0.000 0.312 32 H C -1.268 174.309 175.328 0.415 0.000 0.995 32 H CA -0.905 55.323 56.048 0.299 0.000 1.311 32 H CB 0.628 30.545 29.762 0.258 0.000 1.478 32 H HN -0.062 nan 8.280 nan 0.000 0.508 33 W N 2.770 124.132 121.300 0.103 0.000 2.736 33 W HA 0.365 5.024 4.660 -0.003 0.000 0.355 33 W C -0.401 176.073 176.519 -0.075 0.000 1.102 33 W CA -0.746 56.589 57.345 -0.018 0.000 1.164 33 W CB 1.449 30.944 29.460 0.059 0.000 1.422 33 W HN 0.565 nan 8.180 nan 0.000 0.572 34 Q N 1.132 121.021 119.800 0.148 0.000 2.377 34 Q HA 0.762 5.101 4.340 -0.003 0.000 0.271 34 Q C -1.109 174.960 176.000 0.114 0.000 1.077 34 Q CA -0.570 55.299 55.803 0.110 0.000 0.820 34 Q CB 2.206 30.994 28.738 0.084 0.000 1.347 34 Q HN 0.545 nan 8.270 nan 0.000 0.444 35 A N 1.539 124.403 122.820 0.074 0.000 2.354 35 A HA 0.834 5.153 4.320 -0.003 0.000 0.321 35 A C -0.913 176.620 177.584 -0.084 0.000 1.125 35 A CA -0.508 51.536 52.037 0.011 0.000 0.799 35 A CB 1.734 20.725 19.000 -0.015 0.000 1.293 35 A HN 0.744 nan 8.150 nan 0.000 0.452 36 T N -0.617 113.842 114.554 -0.159 0.000 2.848 36 T HA 0.715 5.063 4.350 -0.003 0.000 0.285 36 T C -0.662 173.922 174.700 -0.194 0.000 0.995 36 T CA -0.257 61.640 62.100 -0.338 0.000 0.970 36 T CB 0.744 69.328 68.868 -0.475 0.000 0.976 36 T HN 0.435 nan 8.240 nan 0.000 0.441 37 I N 3.665 124.147 120.570 -0.148 0.000 2.436 37 I HA 0.364 4.532 4.170 -0.003 0.000 0.289 37 I C -0.029 176.143 176.117 0.091 0.000 1.010 37 I CA -1.180 60.112 61.300 -0.015 0.000 1.098 37 I CB 1.948 39.953 38.000 0.007 0.000 1.266 37 I HN 0.429 nan 8.210 nan 0.000 0.434 38 M N 4.336 123.984 119.600 0.080 0.000 2.216 38 M HA 0.306 4.785 4.480 -0.003 0.000 0.356 38 M C 0.621 177.068 176.300 0.244 0.000 1.205 38 M CA -0.468 54.916 55.300 0.139 0.000 1.122 38 M CB 0.631 33.271 32.600 0.067 0.000 1.571 38 M HN 0.640 nan 8.290 nan 0.000 0.464 39 G N 4.272 113.316 108.800 0.407 0.000 2.225 39 G HA2 0.289 4.247 3.960 -0.003 0.000 0.245 39 G HA3 0.289 4.247 3.960 -0.003 0.000 0.245 39 G C -2.562 172.502 174.900 0.273 0.000 1.249 39 G CA -0.614 44.752 45.100 0.444 0.000 0.919 39 G HN 0.391 nan 8.290 nan 0.000 0.486 40 P HA 0.060 nan 4.420 nan 0.000 0.268 40 P C 0.592 177.984 177.300 0.152 0.000 1.205 40 P CA -0.280 62.919 63.100 0.165 0.000 0.771 40 P CB 0.758 32.551 31.700 0.155 0.000 0.858 41 N N 1.356 120.122 118.700 0.110 0.000 2.258 41 N HA -0.215 4.523 4.740 -0.003 0.000 0.187 41 N C 0.596 176.154 175.510 0.080 0.000 1.012 41 N CA 1.587 54.690 53.050 0.088 0.000 0.870 41 N CB -0.535 37.992 38.487 0.066 0.000 0.977 41 N HN 0.611 nan 8.380 nan 0.000 0.434 42 D N -1.030 119.422 120.400 0.087 0.000 2.328 42 D HA 0.028 4.666 4.640 -0.003 0.000 0.221 42 D C 0.012 176.363 176.300 0.085 0.000 1.072 42 D CA -0.266 53.779 54.000 0.076 0.000 0.850 42 D CB 0.132 40.974 40.800 0.071 0.000 0.922 42 D HN 0.125 nan 8.370 nan 0.000 0.516 43 S N -0.325 115.438 115.700 0.105 0.000 2.681 43 S HA 0.429 4.897 4.470 -0.003 0.000 0.299 43 S C -1.909 172.657 174.600 -0.057 0.000 1.113 43 S CA -1.359 56.889 58.200 0.080 0.000 1.013 43 S CB 1.888 65.251 63.200 0.272 0.000 1.076 43 S HN -0.165 nan 8.310 nan 0.000 0.534 44 P HA 0.030 nan 4.420 nan 0.000 0.244 44 P C -0.159 176.939 177.300 -0.337 0.000 1.211 44 P CA 0.593 63.491 63.100 -0.338 0.000 0.760 44 P CB -0.394 31.018 31.700 -0.480 0.000 0.961 45 Y N -0.596 119.793 120.300 0.149 0.000 2.457 45 Y HA 0.193 4.741 4.550 -0.003 0.000 0.263 45 Y C 1.607 177.681 175.900 0.290 0.000 1.164 45 Y CA -0.755 57.504 58.100 0.266 0.000 1.274 45 Y CB -0.738 37.828 38.460 0.177 0.000 1.097 45 Y HN 0.054 nan 8.280 nan 0.000 0.523 46 Q N 0.664 120.616 119.800 0.253 0.000 2.333 46 Q HA 0.233 4.572 4.340 -0.003 0.000 0.299 46 Q C 1.310 177.419 176.000 0.181 0.000 1.067 46 Q CA 1.428 57.349 55.803 0.197 0.000 0.943 46 Q CB 0.312 29.119 28.738 0.114 0.000 1.233 46 Q HN 0.696 nan 8.270 nan 0.000 0.401 47 G N 2.220 111.110 108.800 0.150 0.000 2.268 47 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.240 47 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.240 47 G C 0.317 175.265 174.900 0.081 0.000 1.010 47 G CA -0.104 45.056 45.100 0.100 0.000 0.618 47 G HN 1.007 nan 8.290 nan 0.000 0.516 48 G N -0.601 108.280 108.800 0.136 0.000 2.476 48 G HA2 0.612 4.570 3.960 -0.003 0.000 0.269 48 G HA3 0.612 4.570 3.960 -0.003 0.000 0.269 48 G C -0.327 174.467 174.900 -0.177 0.000 1.195 48 G CA 0.270 45.324 45.100 -0.078 0.000 0.843 48 G HN 1.034 nan 8.290 nan 0.000 0.545 49 V N 1.479 121.160 119.914 -0.387 0.000 2.378 49 V HA 0.448 4.566 4.120 -0.003 0.000 0.288 49 V C -0.965 174.838 176.094 -0.485 0.000 1.016 49 V CA -0.554 61.556 62.300 -0.317 0.000 0.840 49 V CB 0.740 32.462 31.823 -0.169 0.000 0.994 49 V HN 0.529 nan 8.190 nan 0.000 0.431 50 F N 4.476 124.357 119.950 -0.114 0.000 2.467 50 F HA 0.679 5.205 4.527 -0.002 0.000 0.336 50 F C -0.242 175.419 175.800 -0.231 0.000 1.123 50 F CA -0.582 57.426 58.000 0.012 0.000 0.964 50 F CB 1.498 40.609 39.000 0.185 0.000 1.136 50 F HN 0.285 nan 8.300 nan 0.000 0.447 51 F N 3.304 123.317 119.950 0.105 0.000 2.458 51 F HA 0.728 5.253 4.527 -0.002 0.000 0.330 51 F C -0.610 175.116 175.800 -0.123 0.000 1.082 51 F CA -0.842 57.149 58.000 -0.016 0.000 0.995 51 F CB 1.530 40.533 39.000 0.006 0.000 1.170 51 F HN 0.116 nan 8.300 nan 0.000 0.478 52 L N 1.264 122.478 121.223 -0.015 0.000 2.388 52 L HA 0.566 4.904 4.340 -0.003 0.000 0.264 52 L C -0.389 176.459 176.870 -0.038 0.000 0.998 52 L CA -0.469 54.274 54.840 -0.162 0.000 0.817 52 L CB 2.410 44.241 42.059 -0.379 0.000 1.338 52 L HN 0.469 nan 8.230 nan 0.000 0.414 53 T N 2.893 117.419 114.554 -0.047 0.000 2.829 53 T HA 0.733 5.081 4.350 -0.003 0.000 0.282 53 T C -0.306 174.288 174.700 -0.177 0.000 0.990 53 T CA -0.116 61.947 62.100 -0.063 0.000 1.028 53 T CB 0.652 69.488 68.868 -0.054 0.000 0.951 53 T HN 0.274 nan 8.240 nan 0.000 0.460 54 I N 3.523 123.957 120.570 -0.226 0.000 2.447 54 I HA 0.307 4.476 4.170 -0.003 0.000 0.287 54 I C -0.364 175.451 176.117 -0.504 0.000 1.023 54 I CA -0.870 60.190 61.300 -0.399 0.000 1.083 54 I CB 1.360 39.082 38.000 -0.463 0.000 1.245 54 I HN 0.508 nan 8.210 nan 0.000 0.434 55 H N 6.315 125.180 119.070 -0.341 0.000 2.511 55 H HA 0.392 4.947 4.556 -0.003 0.000 0.328 55 H C -0.944 174.142 175.328 -0.405 0.000 1.044 55 H CA -0.509 55.390 56.048 -0.249 0.000 1.212 55 H CB 1.364 31.018 29.762 -0.182 0.000 1.428 55 H HN 0.322 nan 8.280 nan 0.000 0.483 56 F N 4.932 124.812 119.950 -0.117 0.000 2.396 56 F HA 0.223 4.748 4.527 -0.003 0.000 0.343 56 F C -1.539 174.305 175.800 0.072 0.000 1.104 56 F CA -1.821 56.036 58.000 -0.237 0.000 1.161 56 F CB 0.769 39.462 39.000 -0.512 0.000 1.146 56 F HN 0.361 nan 8.300 nan 0.000 0.522 57 P HA 0.095 nan 4.420 nan 0.000 0.274 57 P C 0.311 177.781 177.300 0.283 0.000 1.237 57 P CA -0.273 62.934 63.100 0.178 0.000 0.793 57 P CB 0.871 32.639 31.700 0.114 0.000 0.977 58 T N -0.229 114.392 114.554 0.112 0.000 2.881 58 T HA -0.136 4.212 4.350 -0.003 0.000 0.270 58 T C 0.812 175.653 174.700 0.235 0.000 1.068 58 T CA 1.833 63.981 62.100 0.079 0.000 1.131 58 T CB -0.686 68.154 68.868 -0.046 0.000 0.871 58 T HN 0.617 nan 8.240 nan 0.000 0.479 59 D N -0.473 120.070 120.400 0.238 0.000 2.427 59 D HA 0.017 4.656 4.640 -0.003 0.000 0.224 59 D C 0.085 176.600 176.300 0.358 0.000 1.157 59 D CA -0.720 53.457 54.000 0.296 0.000 0.828 59 D CB -0.887 40.057 40.800 0.239 0.000 0.974 59 D HN 0.294 nan 8.370 nan 0.000 0.498 60 Y N 2.604 123.017 120.300 0.188 0.000 2.805 60 Y HA 0.072 4.621 4.550 -0.002 0.000 0.337 60 Y C -1.427 174.460 175.900 -0.021 0.000 1.252 60 Y CA -1.217 56.940 58.100 0.096 0.000 1.515 60 Y CB 0.873 39.399 38.460 0.110 0.000 1.305 60 Y HN -0.050 nan 8.280 nan 0.000 0.600 61 P HA 0.054 nan 4.420 nan 0.000 0.258 61 P C 0.023 177.069 177.300 -0.424 0.000 1.416 61 P CA 0.494 62.946 63.100 -1.079 0.000 0.927 61 P CB -0.282 30.820 31.700 -0.997 0.000 1.444 62 F N 0.335 120.332 119.950 0.079 0.000 2.797 62 F HA 0.276 4.801 4.527 -0.003 0.000 0.302 62 F C 1.221 177.139 175.800 0.197 0.000 1.130 62 F CA 0.308 58.399 58.000 0.152 0.000 1.387 62 F CB 0.042 39.093 39.000 0.086 0.000 1.107 62 F HN -0.118 nan 8.300 nan 0.000 0.577 63 K N 0.533 121.074 120.400 0.236 0.000 2.502 63 K HA 0.391 4.709 4.320 -0.003 0.000 0.257 63 K C -2.986 173.362 176.600 -0.420 0.000 0.938 63 K CA -2.349 53.965 56.287 0.044 0.000 0.819 63 K CB 2.088 34.632 32.500 0.073 0.000 1.333 63 K HN -0.353 nan 8.250 nan 0.000 0.434 64 P HA 0.169 nan 4.420 nan 0.000 0.272 64 P C -2.659 174.214 177.300 -0.712 0.000 1.230 64 P CA -1.233 61.021 63.100 -1.409 0.000 0.788 64 P CB -0.023 31.215 31.700 -0.770 0.000 0.949 65 P HA 0.184 nan 4.420 nan 0.000 0.274 65 P C -0.373 176.662 177.300 -0.441 0.000 1.231 65 P CA -0.202 62.509 63.100 -0.649 0.000 0.790 65 P CB 0.603 31.728 31.700 -0.960 0.000 0.951 66 K N 1.501 121.704 120.400 -0.329 0.000 2.258 66 K HA 0.380 4.698 4.320 -0.003 0.000 0.284 66 K C -1.128 175.339 176.600 -0.221 0.000 1.051 66 K CA -0.502 55.666 56.287 -0.199 0.000 0.923 66 K CB 0.292 32.739 32.500 -0.089 0.000 1.046 66 K HN 0.196 nan 8.250 nan 0.000 0.474 67 V N 2.922 122.733 119.914 -0.170 0.000 2.531 67 V HA 0.700 4.818 4.120 -0.003 0.000 0.301 67 V C -0.800 175.256 176.094 -0.064 0.000 1.034 67 V CA -0.926 61.279 62.300 -0.157 0.000 0.865 67 V CB 1.426 33.146 31.823 -0.172 0.000 0.995 67 V HN 0.918 nan 8.190 nan 0.000 0.424 68 A N 3.671 126.465 122.820 -0.044 0.000 2.449 68 A HA 0.878 5.196 4.320 -0.003 0.000 0.302 68 A C -1.044 176.579 177.584 0.065 0.000 1.048 68 A CA -0.502 51.566 52.037 0.051 0.000 0.708 68 A CB 1.031 20.064 19.000 0.054 0.000 1.274 68 A HN 0.553 nan 8.150 nan 0.000 0.410 69 F N 1.250 121.196 119.950 -0.006 0.000 2.518 69 F HA 0.273 4.798 4.527 -0.003 0.000 0.359 69 F C 1.984 177.821 175.800 0.062 0.000 1.118 69 F CA 1.569 59.591 58.000 0.037 0.000 1.287 69 F CB 1.292 40.308 39.000 0.027 0.000 1.132 69 F HN 0.663 nan 8.300 nan 0.000 0.587 70 T N -2.785 111.916 114.554 0.245 0.000 3.010 70 T HA 0.131 4.479 4.350 -0.003 0.000 0.257 70 T C 0.522 175.357 174.700 0.225 0.000 1.020 70 T CA -0.089 62.125 62.100 0.190 0.000 0.938 70 T CB -0.309 68.632 68.868 0.123 0.000 1.049 70 T HN 0.397 nan 8.240 nan 0.000 0.522 71 T N 3.834 118.606 114.554 0.363 0.000 2.817 71 T HA 0.445 4.793 4.350 -0.003 0.000 0.293 71 T C 0.095 174.993 174.700 0.329 0.000 0.964 71 T CA -0.764 61.556 62.100 0.365 0.000 1.085 71 T CB 0.828 69.985 68.868 0.482 0.000 0.921 71 T HN 0.085 nan 8.240 nan 0.000 0.502 72 R N 2.402 122.966 120.500 0.105 0.000 2.570 72 R HA 0.392 4.730 4.340 -0.003 0.000 0.277 72 R C -0.225 176.217 176.300 0.237 0.000 1.039 72 R CA -0.196 55.867 56.100 -0.063 0.000 1.065 72 R CB -0.144 29.676 30.300 -0.801 0.000 0.964 72 R HN 0.683 nan 8.270 nan 0.000 0.428 73 I N 2.024 122.761 120.570 0.279 0.000 2.692 73 I HA 0.185 4.353 4.170 -0.003 0.000 0.293 73 I C -1.487 174.839 176.117 0.350 0.000 1.200 73 I CA -1.115 60.368 61.300 0.306 0.000 1.036 73 I CB 1.811 39.667 38.000 -0.239 0.000 1.258 73 I HN 0.520 nan 8.210 nan 0.000 0.421 74 Y N 7.964 128.388 120.300 0.208 0.000 2.477 74 Y HA 0.501 5.049 4.550 -0.003 0.000 0.349 74 Y C -0.896 175.027 175.900 0.039 0.000 0.977 74 Y CA 0.255 58.211 58.100 -0.240 0.000 1.214 74 Y CB 0.043 38.046 38.460 -0.762 0.000 1.124 74 Y HN 0.519 nan 8.280 nan 0.000 0.521 75 H N 7.391 126.214 119.070 -0.411 0.000 3.140 75 H HA 0.209 4.763 4.556 -0.003 0.000 0.336 75 H C -2.575 172.589 175.328 -0.274 0.000 1.142 75 H CA -1.706 54.230 56.048 -0.186 0.000 1.308 75 H CB 2.755 32.389 29.762 -0.212 0.000 1.970 75 H HN 0.324 nan 8.280 nan 0.000 0.521 76 P HA -0.016 nan 4.420 nan 0.000 0.220 76 P C 0.147 177.435 177.300 -0.019 0.000 1.148 76 P CA 1.246 64.234 63.100 -0.186 0.000 0.803 76 P CB 0.368 31.865 31.700 -0.339 0.000 0.782 77 N N -1.195 117.648 118.700 0.238 0.000 2.214 77 N HA 0.229 4.967 4.740 -0.003 0.000 0.214 77 N C -0.140 175.310 175.510 -0.100 0.000 1.132 77 N CA -0.040 53.034 53.050 0.040 0.000 0.856 77 N CB 0.301 38.806 38.487 0.030 0.000 1.020 77 N HN 0.119 nan 8.380 nan 0.000 0.509 78 I N 1.164 121.657 120.570 -0.128 0.000 2.500 78 I HA 0.212 4.381 4.170 -0.003 0.000 0.286 78 I C -0.905 175.133 176.117 -0.131 0.000 1.063 78 I CA -1.136 60.034 61.300 -0.216 0.000 1.062 78 I CB 1.410 39.111 38.000 -0.498 0.000 1.223 78 I HN 0.058 nan 8.210 nan 0.000 0.435 79 N N 3.099 121.755 118.700 -0.074 0.000 2.405 79 N HA 0.220 4.958 4.740 -0.003 0.000 0.269 79 N C 0.544 176.054 175.510 0.001 0.000 1.249 79 N CA -0.665 52.367 53.050 -0.030 0.000 0.974 79 N CB 0.740 39.218 38.487 -0.016 0.000 1.204 79 N HN 0.356 nan 8.380 nan 0.000 0.565 80 S N -1.198 114.521 115.700 0.032 0.000 2.515 80 S HA 0.043 4.512 4.470 -0.003 0.000 0.231 80 S C 0.921 175.538 174.600 0.029 0.000 0.987 80 S CA 0.061 58.289 58.200 0.046 0.000 0.936 80 S CB -0.643 62.594 63.200 0.063 0.000 0.766 80 S HN 0.496 nan 8.310 nan 0.000 0.528 81 N N 0.583 119.298 118.700 0.025 0.000 2.467 81 N HA 0.027 4.765 4.740 -0.003 0.000 0.184 81 N C 1.290 176.829 175.510 0.048 0.000 1.106 81 N CA 0.768 53.835 53.050 0.029 0.000 0.892 81 N CB 0.344 38.843 38.487 0.020 0.000 0.969 81 N HN 0.505 nan 8.380 nan 0.000 0.454 82 G N 0.635 109.466 108.800 0.052 0.000 2.176 82 G HA2 -0.263 3.696 3.960 -0.003 0.000 0.253 82 G HA3 -0.263 3.696 3.960 -0.003 0.000 0.253 82 G C 0.102 175.065 174.900 0.105 0.000 0.979 82 G CA 0.100 45.263 45.100 0.106 0.000 0.641 82 G HN 0.309 nan 8.290 nan 0.000 0.530 83 S N -0.047 115.679 115.700 0.043 0.000 2.568 83 S HA 0.523 4.992 4.470 -0.003 0.000 0.282 83 S C 0.556 175.160 174.600 0.006 0.000 1.338 83 S CA 0.262 58.478 58.200 0.026 0.000 1.045 83 S CB 0.764 63.967 63.200 0.005 0.000 0.873 83 S HN 0.423 nan 8.310 nan 0.000 0.516 84 I N 1.608 122.185 120.570 0.011 0.000 2.406 84 I HA 0.247 4.415 4.170 -0.003 0.000 0.290 84 I C -0.171 175.931 176.117 -0.024 0.000 0.999 84 I CA -0.450 60.842 61.300 -0.012 0.000 1.124 84 I CB 1.449 39.473 38.000 0.039 0.000 1.289 84 I HN 0.533 nan 8.210 nan 0.000 0.441 85 C N 8.169 127.444 119.300 -0.042 0.000 2.423 85 C HA 0.395 4.853 4.460 -0.003 0.000 0.378 85 C C 0.083 175.061 174.990 -0.019 0.000 1.068 85 C CA -0.205 58.797 59.018 -0.027 0.000 1.371 85 C CB -1.779 25.943 27.740 -0.030 0.000 1.856 85 C HN 0.543 nan 8.230 nan 0.000 0.523 86 L N 5.375 126.597 121.223 -0.002 0.000 2.376 86 L HA 0.337 4.676 4.340 -0.003 0.000 0.275 86 L C 0.794 177.684 176.870 0.032 0.000 0.987 86 L CA -0.494 54.355 54.840 0.014 0.000 0.828 86 L CB 1.647 43.721 42.059 0.024 0.000 1.249 86 L HN 0.480 nan 8.230 nan 0.000 0.409 87 D N 2.674 123.093 120.400 0.033 0.000 2.149 87 D HA -0.218 4.420 4.640 -0.003 0.000 0.194 87 D C 1.936 178.285 176.300 0.082 0.000 1.001 87 D CA 1.833 55.859 54.000 0.044 0.000 0.849 87 D CB 0.115 40.935 40.800 0.033 0.000 0.939 87 D HN 0.702 nan 8.370 nan 0.000 0.449 88 I N -2.005 118.629 120.570 0.107 0.000 2.916 88 I HA -0.087 4.082 4.170 -0.003 0.000 0.267 88 I C 1.774 178.069 176.117 0.296 0.000 1.263 88 I CA 0.803 62.224 61.300 0.202 0.000 1.471 88 I CB -0.291 37.827 38.000 0.198 0.000 1.089 88 I HN -0.094 nan 8.210 nan 0.000 0.468 89 L N -0.020 121.293 121.223 0.150 0.000 2.585 89 L HA 0.245 4.583 4.340 -0.003 0.000 0.226 89 L C 2.102 178.991 176.870 0.032 0.000 1.113 89 L CA 0.143 55.020 54.840 0.061 0.000 0.876 89 L CB -0.126 41.935 42.059 0.003 0.000 1.072 89 L HN 0.224 nan 8.230 nan 0.000 0.468 90 R N -0.989 119.550 120.500 0.066 0.000 1.888 90 R HA 0.241 4.580 4.340 -0.003 0.000 0.123 90 R C 1.722 178.071 176.300 0.081 0.000 1.949 90 R CA 0.259 56.389 56.100 0.049 0.000 1.713 90 R CB -0.313 30.009 30.300 0.035 0.000 1.367 90 R HN -0.125 nan 8.270 nan 0.000 0.489 91 S N 1.318 117.062 115.700 0.073 0.000 2.527 91 S HA 0.002 4.470 4.470 -0.003 0.000 0.222 91 S C 1.056 175.716 174.600 0.100 0.000 0.985 91 S CA 0.589 58.836 58.200 0.078 0.000 0.921 91 S CB 0.247 63.478 63.200 0.050 0.000 0.772 91 S HN 0.287 nan 8.310 nan 0.000 0.529 92 Q N 0.033 119.899 119.800 0.110 0.000 2.220 92 Q HA 0.135 4.473 4.340 -0.003 0.000 0.205 92 Q C -0.030 176.050 176.000 0.133 0.000 0.865 92 Q CA -0.257 55.602 55.803 0.093 0.000 0.960 92 Q CB -0.080 28.692 28.738 0.057 0.000 1.097 92 Q HN 0.635 nan 8.270 nan 0.000 0.493 93 W N 1.873 123.179 121.300 0.010 0.000 2.231 93 W HA 0.117 4.776 4.660 -0.003 0.000 0.341 93 W C -0.270 176.251 176.519 0.003 0.000 1.298 93 W CA 0.848 58.198 57.345 0.009 0.000 1.266 93 W CB 0.832 30.305 29.460 0.021 0.000 1.172 93 W HN -0.032 nan 8.180 nan 0.000 0.568 94 S N 5.485 120.681 115.700 -0.840 0.000 2.536 94 S HA 0.427 4.895 4.470 -0.003 0.000 0.287 94 S C -1.840 172.133 174.600 -1.045 0.000 1.101 94 S CA -1.563 56.246 58.200 -0.652 0.000 0.950 94 S CB 2.133 65.087 63.200 -0.410 0.000 1.056 94 S HN 0.298 nan 8.310 nan 0.000 0.481 95 P HA 0.097 nan 4.420 nan 0.000 0.231 95 P C 0.939 177.982 177.300 -0.428 0.000 1.158 95 P CA 0.753 63.583 63.100 -0.450 0.000 0.763 95 P CB -0.012 31.490 31.700 -0.330 0.000 0.805 96 A N -0.923 121.658 122.820 -0.397 0.000 2.016 96 A HA -0.002 4.316 4.320 -0.003 0.000 0.217 96 A C 1.155 178.549 177.584 -0.317 0.000 1.162 96 A CA 0.527 52.392 52.037 -0.287 0.000 0.662 96 A CB -0.960 17.911 19.000 -0.214 0.000 0.812 96 A HN 0.133 nan 8.150 nan 0.000 0.450 97 L N 0.369 121.267 121.223 -0.542 0.000 2.466 97 L HA 0.378 4.716 4.340 -0.003 0.000 0.257 97 L C 0.777 177.507 176.870 -0.234 0.000 1.189 97 L CA 0.055 54.597 54.840 -0.496 0.000 0.813 97 L CB 0.843 42.382 42.059 -0.866 0.000 1.118 97 L HN 0.410 nan 8.230 nan 0.000 0.471 98 T N -2.587 111.989 114.554 0.036 0.000 2.865 98 T HA 0.308 4.656 4.350 -0.003 0.000 0.294 98 T C 0.528 175.416 174.700 0.314 0.000 1.119 98 T CA -0.722 61.521 62.100 0.238 0.000 1.007 98 T CB 1.444 70.388 68.868 0.126 0.000 1.225 98 T HN 0.373 nan 8.240 nan 0.000 0.515 99 I N 1.301 122.058 120.570 0.312 0.000 2.335 99 I HA -0.094 4.075 4.170 -0.003 0.000 0.251 99 I C 2.431 178.641 176.117 0.156 0.000 1.129 99 I CA 1.658 63.075 61.300 0.196 0.000 1.402 99 I CB -0.554 37.524 38.000 0.130 0.000 1.069 99 I HN 0.777 nan 8.210 nan 0.000 0.424 100 S N 0.229 116.021 115.700 0.154 0.000 2.368 100 S HA -0.197 4.272 4.470 -0.003 0.000 0.225 100 S C 1.941 176.591 174.600 0.084 0.000 1.030 100 S CA 1.351 59.617 58.200 0.111 0.000 0.999 100 S CB -0.247 63.009 63.200 0.093 0.000 0.844 100 S HN 0.472 nan 8.310 nan 0.000 0.459 101 K N 0.651 121.102 120.400 0.085 0.000 2.097 101 K HA -0.000 4.318 4.320 -0.003 0.000 0.205 101 K C 2.013 178.658 176.600 0.076 0.000 1.050 101 K CA 0.964 57.287 56.287 0.061 0.000 0.938 101 K CB -0.307 32.211 32.500 0.031 0.000 0.718 101 K HN 0.152 nan 8.250 nan 0.000 0.442 102 V N 1.912 121.896 119.914 0.116 0.000 2.295 102 V HA -0.239 3.879 4.120 -0.003 0.000 0.246 102 V C 2.194 178.316 176.094 0.046 0.000 1.049 102 V CA 1.616 63.976 62.300 0.100 0.000 1.024 102 V CB -0.389 31.499 31.823 0.110 0.000 0.648 102 V HN 0.283 nan 8.190 nan 0.000 0.447 103 L N -0.928 120.319 121.223 0.040 0.000 2.093 103 L HA -0.159 4.180 4.340 -0.003 0.000 0.208 103 L C 2.400 179.282 176.870 0.020 0.000 1.085 103 L CA 0.995 55.845 54.840 0.016 0.000 0.755 103 L CB -0.458 41.617 42.059 0.028 0.000 0.904 103 L HN 0.341 nan 8.230 nan 0.000 0.435 104 L N -0.807 120.436 121.223 0.033 0.000 2.056 104 L HA -0.144 4.194 4.340 -0.003 0.000 0.207 104 L C 2.559 179.446 176.870 0.027 0.000 1.078 104 L CA 1.713 56.571 54.840 0.030 0.000 0.749 104 L CB -0.489 41.589 42.059 0.031 0.000 0.901 104 L HN 0.064 nan 8.230 nan 0.000 0.433 105 S N -0.389 115.329 115.700 0.028 0.000 2.382 105 S HA -0.113 4.355 4.470 -0.003 0.000 0.228 105 S C 1.977 176.587 174.600 0.017 0.000 1.027 105 S CA 1.649 59.864 58.200 0.025 0.000 0.991 105 S CB -0.380 62.840 63.200 0.032 0.000 0.823 105 S HN 0.455 nan 8.310 nan 0.000 0.469 106 I N 0.933 121.511 120.570 0.013 0.000 2.202 106 I HA -0.223 3.945 4.170 -0.003 0.000 0.242 106 I C 2.351 178.471 176.117 0.004 0.000 1.091 106 I CA 0.788 62.092 61.300 0.006 0.000 1.368 106 I CB -0.466 37.540 38.000 0.012 0.000 1.058 106 I HN 0.341 nan 8.210 nan 0.000 0.410 107 C N -0.174 119.135 119.300 0.014 0.000 2.413 107 C HA -0.196 4.263 4.460 -0.003 0.000 0.276 107 C C 3.344 178.359 174.990 0.042 0.000 1.248 107 C CA 1.600 60.634 59.018 0.027 0.000 1.742 107 C CB -1.056 26.704 27.740 0.033 0.000 2.017 107 C HN 0.599 nan 8.230 nan 0.000 0.481 108 S N 0.122 115.844 115.700 0.037 0.000 2.368 108 S HA -0.129 4.339 4.470 -0.003 0.000 0.225 108 S C 1.777 176.410 174.600 0.056 0.000 1.030 108 S CA 1.171 59.398 58.200 0.046 0.000 0.999 108 S CB -0.318 62.902 63.200 0.033 0.000 0.844 108 S HN 0.409 nan 8.310 nan 0.000 0.459 109 L N 1.806 123.051 121.223 0.036 0.000 2.079 109 L HA 0.051 4.389 4.340 -0.003 0.000 0.210 109 L C 2.267 179.240 176.870 0.172 0.000 1.081 109 L CA 1.559 56.429 54.840 0.050 0.000 0.752 109 L CB -0.891 41.144 42.059 -0.040 0.000 0.896 109 L HN 0.411 nan 8.230 nan 0.000 0.433 110 L N -2.012 119.273 121.223 0.103 0.000 2.046 110 L HA -0.273 4.066 4.340 -0.003 0.000 0.208 110 L C 2.529 179.617 176.870 0.363 0.000 1.077 110 L CA 1.332 56.294 54.840 0.202 0.000 0.747 110 L CB -0.918 41.125 42.059 -0.027 0.000 0.896 110 L HN 0.335 nan 8.230 nan 0.000 0.432 111 C N -0.988 118.446 119.300 0.225 0.000 2.446 111 C HA -0.048 4.410 4.460 -0.003 0.000 0.279 111 C C 0.849 175.938 174.990 0.164 0.000 1.366 111 C CA 0.158 59.292 59.018 0.192 0.000 1.763 111 C CB -0.646 27.172 27.740 0.130 0.000 1.929 111 C HN 0.436 nan 8.230 nan 0.000 0.509 112 D N 0.060 120.537 120.400 0.129 0.000 2.429 112 D HA 0.219 4.857 4.640 -0.003 0.000 0.255 112 D C -2.747 173.541 176.300 -0.020 0.000 1.257 112 D CA -0.605 53.436 54.000 0.068 0.000 0.890 112 D CB 0.987 41.823 40.800 0.059 0.000 1.267 112 D HN 0.101 nan 8.370 nan 0.000 0.521 113 P HA -0.008 nan 4.420 nan 0.000 0.267 113 P C -0.035 177.046 177.300 -0.364 0.000 1.200 113 P CA 0.034 62.894 63.100 -0.400 0.000 0.772 113 P CB 0.768 31.789 31.700 -1.131 0.000 0.855 114 N N 3.291 121.860 118.700 -0.220 0.000 2.801 114 N HA 0.127 4.865 4.740 -0.003 0.000 0.235 114 N C -1.587 173.813 175.510 -0.183 0.000 1.069 114 N CA -1.949 51.008 53.050 -0.156 0.000 0.946 114 N CB 0.724 39.169 38.487 -0.071 0.000 1.212 114 N HN 0.224 nan 8.380 nan 0.000 0.509 115 P HA -0.039 nan 4.420 nan 0.000 0.226 115 P C 0.101 177.355 177.300 -0.076 0.000 1.153 115 P CA 0.861 63.863 63.100 -0.163 0.000 0.777 115 P CB 0.412 32.068 31.700 -0.073 0.000 0.794 116 D N -0.309 120.058 120.400 -0.055 0.000 2.363 116 D HA -0.045 4.593 4.640 -0.003 0.000 0.220 116 D C 0.195 176.475 176.300 -0.034 0.000 0.994 116 D CA 1.016 54.996 54.000 -0.033 0.000 0.890 116 D CB -0.160 40.628 40.800 -0.020 0.000 0.906 116 D HN 0.222 nan 8.370 nan 0.000 0.530 117 D N 0.757 121.130 120.400 -0.045 0.000 2.441 117 D HA 0.175 4.813 4.640 -0.003 0.000 0.287 117 D C -2.702 173.571 176.300 -0.046 0.000 1.198 117 D CA -2.044 51.934 54.000 -0.037 0.000 0.894 117 D CB 1.291 42.074 40.800 -0.028 0.000 1.070 117 D HN -0.109 nan 8.370 nan 0.000 0.499 118 P HA 0.213 nan 4.420 nan 0.000 0.296 118 P C 0.538 177.813 177.300 -0.041 0.000 1.306 118 P CA -0.531 62.537 63.100 -0.054 0.000 0.818 118 P CB 2.015 33.683 31.700 -0.054 0.000 0.969 119 L N 2.500 123.697 121.223 -0.044 0.000 2.354 119 L HA 0.113 4.451 4.340 -0.003 0.000 0.212 119 L C 0.479 177.325 176.870 -0.040 0.000 1.091 119 L CA 0.706 55.524 54.840 -0.037 0.000 0.828 119 L CB 0.376 42.412 42.059 -0.039 0.000 0.973 119 L HN 0.145 nan 8.230 nan 0.000 0.461 120 V N -0.573 119.306 119.914 -0.058 0.000 2.315 120 V HA 0.213 4.331 4.120 -0.003 0.000 0.265 120 V C -1.794 174.259 176.094 -0.068 0.000 1.019 120 V CA -0.989 61.273 62.300 -0.064 0.000 0.824 120 V CB 0.841 32.602 31.823 -0.105 0.000 1.072 120 V HN -0.045 nan 8.190 nan 0.000 0.448 121 P HA -0.168 nan 4.420 nan 0.000 0.217 121 P C 1.393 178.675 177.300 -0.029 0.000 1.151 121 P CA 1.365 64.444 63.100 -0.034 0.000 0.849 121 P CB 0.475 32.163 31.700 -0.018 0.000 0.787 122 E N -0.820 119.367 120.200 -0.022 0.000 2.077 122 E HA -0.142 4.207 4.350 -0.003 0.000 0.193 122 E C 1.983 178.576 176.600 -0.011 0.000 0.989 122 E CA 1.022 57.420 56.400 -0.003 0.000 0.800 122 E CB -0.904 28.806 29.700 0.016 0.000 0.746 122 E HN 0.291 nan 8.360 nan 0.000 0.452 123 I N 0.385 120.910 120.570 -0.076 0.000 2.252 123 I HA -0.217 3.951 4.170 -0.003 0.000 0.245 123 I C 2.307 178.377 176.117 -0.079 0.000 1.102 123 I CA 0.883 62.103 61.300 -0.132 0.000 1.385 123 I CB -0.403 37.359 38.000 -0.397 0.000 1.064 123 I HN 0.085 nan 8.210 nan 0.000 0.414 124 A N 1.075 123.838 122.820 -0.095 0.000 1.883 124 A HA -0.260 4.058 4.320 -0.003 0.000 0.217 124 A C 2.479 180.061 177.584 -0.003 0.000 1.186 124 A CA 1.864 53.854 52.037 -0.078 0.000 0.624 124 A CB -0.697 18.255 19.000 -0.080 0.000 0.822 124 A HN 0.345 nan 8.150 nan 0.000 0.444 125 R N -0.419 120.081 120.500 -0.001 0.000 2.096 125 R HA -0.077 4.261 4.340 -0.003 0.000 0.235 125 R C 1.923 178.239 176.300 0.027 0.000 1.127 125 R CA 1.658 57.766 56.100 0.013 0.000 0.968 125 R CB -0.371 29.935 30.300 0.010 0.000 0.861 125 R HN 0.578 nan 8.270 nan 0.000 0.440 126 I N -0.383 120.219 120.570 0.052 0.000 2.202 126 I HA -0.282 3.886 4.170 -0.003 0.000 0.242 126 I C 2.129 178.289 176.117 0.072 0.000 1.091 126 I CA 1.132 62.484 61.300 0.087 0.000 1.368 126 I CB -0.446 37.652 38.000 0.163 0.000 1.058 126 I HN 0.210 nan 8.210 nan 0.000 0.410 127 Y N 2.076 122.308 120.300 -0.114 0.000 2.151 127 Y HA -0.314 4.234 4.550 -0.003 0.000 0.284 127 Y C 2.392 178.170 175.900 -0.203 0.000 1.166 127 Y CA 1.805 59.705 58.100 -0.333 0.000 1.163 127 Y CB -0.107 37.998 38.460 -0.592 0.000 0.974 127 Y HN 0.017 nan 8.280 nan 0.000 0.511 128 K N -1.331 119.037 120.400 -0.053 0.000 2.137 128 K HA -0.050 4.268 4.320 -0.003 0.000 0.202 128 K C 1.989 178.529 176.600 -0.100 0.000 1.052 128 K CA 1.648 57.884 56.287 -0.084 0.000 0.961 128 K CB -0.076 32.428 32.500 0.006 0.000 0.741 128 K HN 0.483 nan 8.250 nan 0.000 0.452 129 T N -2.456 112.062 114.554 -0.060 0.000 3.023 129 T HA 0.022 4.371 4.350 -0.003 0.000 0.249 129 T C 0.451 175.126 174.700 -0.042 0.000 1.050 129 T CA 0.176 62.251 62.100 -0.042 0.000 1.088 129 T CB 0.333 69.192 68.868 -0.017 0.000 0.946 129 T HN -0.150 nan 8.240 nan 0.000 0.480 130 D N 0.549 120.927 120.400 -0.036 0.000 2.468 130 D HA 0.361 5.000 4.640 -0.003 0.000 0.272 130 D C 0.915 177.208 176.300 -0.012 0.000 1.221 130 D CA -0.455 53.534 54.000 -0.019 0.000 0.860 130 D CB 1.151 41.957 40.800 0.009 0.000 1.190 130 D HN 0.027 nan 8.370 nan 0.000 0.509 131 R N 1.063 121.520 120.500 -0.072 0.000 2.115 131 R HA -0.069 4.269 4.340 -0.003 0.000 0.230 131 R C 0.897 177.212 176.300 0.024 0.000 1.111 131 R CA 1.592 57.642 56.100 -0.083 0.000 0.976 131 R CB 0.085 30.257 30.300 -0.212 0.000 0.870 131 R HN 0.164 nan 8.270 nan 0.000 0.445 132 D N 0.061 120.457 120.400 -0.007 0.000 2.144 132 D HA -0.160 4.478 4.640 -0.003 0.000 0.199 132 D C 1.523 177.816 176.300 -0.012 0.000 0.984 132 D CA 1.251 55.245 54.000 -0.010 0.000 0.834 132 D CB -0.123 40.664 40.800 -0.022 0.000 0.955 132 D HN 0.316 nan 8.370 nan 0.000 0.465 133 K N -0.342 120.060 120.400 0.004 0.000 2.057 133 K HA -0.194 4.125 4.320 -0.003 0.000 0.206 133 K C 2.276 178.859 176.600 -0.029 0.000 1.050 133 K CA 0.763 57.041 56.287 -0.015 0.000 0.935 133 K CB -0.259 32.246 32.500 0.009 0.000 0.715 133 K HN 0.139 nan 8.250 nan 0.000 0.439 134 Y N 1.737 122.017 120.300 -0.033 0.000 2.165 134 Y HA -0.236 4.313 4.550 -0.002 0.000 0.286 134 Y C 1.683 177.561 175.900 -0.037 0.000 1.155 134 Y CA 1.938 60.062 58.100 0.041 0.000 1.164 134 Y CB -0.363 38.155 38.460 0.096 0.000 0.978 134 Y HN 0.182 nan 8.280 nan 0.000 0.513 135 N N 0.784 119.363 118.700 -0.201 0.000 2.166 135 N HA -0.194 4.545 4.740 -0.003 0.000 0.186 135 N C 1.945 177.270 175.510 -0.308 0.000 1.019 135 N CA 1.985 54.858 53.050 -0.294 0.000 0.856 135 N CB -0.473 37.967 38.487 -0.078 0.000 0.993 135 N HN 0.679 nan 8.380 nan 0.000 0.426 136 R N 0.489 120.853 120.500 -0.227 0.000 2.100 136 R HA 0.156 4.495 4.340 -0.003 0.000 0.220 136 R C 2.021 178.172 176.300 -0.249 0.000 1.091 136 R CA 0.695 56.685 56.100 -0.183 0.000 0.986 136 R CB -0.534 29.698 30.300 -0.113 0.000 0.888 136 R HN 0.125 nan 8.270 nan 0.000 0.444 137 I N 1.582 121.909 120.570 -0.406 0.000 2.202 137 I HA -0.190 3.978 4.170 -0.003 0.000 0.242 137 I C 2.109 177.807 176.117 -0.699 0.000 1.091 137 I CA 1.256 62.170 61.300 -0.644 0.000 1.368 137 I CB -0.346 37.003 38.000 -1.085 0.000 1.058 137 I HN 0.179 nan 8.210 nan 0.000 0.410 138 S N 0.620 115.900 115.700 -0.700 0.000 2.365 138 S HA -0.224 4.244 4.470 -0.003 0.000 0.225 138 S C 2.104 176.634 174.600 -0.116 0.000 1.039 138 S CA 1.473 59.454 58.200 -0.365 0.000 1.033 138 S CB -0.370 62.413 63.200 -0.694 0.000 0.887 138 S HN 0.364 nan 8.310 nan 0.000 0.447 139 R N 0.695 121.090 120.500 -0.176 0.000 2.096 139 R HA -0.083 4.255 4.340 -0.003 0.000 0.235 139 R C 2.545 178.884 176.300 0.064 0.000 1.127 139 R CA 1.337 57.416 56.100 -0.036 0.000 0.968 139 R CB -0.255 30.003 30.300 -0.071 0.000 0.861 139 R HN 0.560 nan 8.270 nan 0.000 0.440 140 E N -0.135 120.096 120.200 0.052 0.000 2.051 140 E HA -0.213 4.136 4.350 -0.003 0.000 0.192 140 E C 1.528 178.301 176.600 0.289 0.000 0.991 140 E CA 1.170 57.650 56.400 0.133 0.000 0.799 140 E CB -0.058 29.716 29.700 0.124 0.000 0.748 140 E HN 0.298 nan 8.360 nan 0.000 0.449 141 W N 1.095 122.451 121.300 0.093 0.000 2.363 141 W HA -0.094 4.565 4.660 -0.002 0.000 0.296 141 W C 2.514 179.244 176.519 0.352 0.000 1.212 141 W CA 1.571 59.101 57.345 0.307 0.000 1.260 141 W CB -0.986 28.703 29.460 0.381 0.000 1.131 141 W HN 0.121 nan 8.180 nan 0.000 0.530 142 T N -0.037 114.832 114.554 0.525 0.000 2.708 142 T HA -0.244 4.104 4.350 -0.003 0.000 0.266 142 T C 1.754 176.585 174.700 0.219 0.000 1.037 142 T CA 1.742 64.104 62.100 0.437 0.000 1.146 142 T CB -0.316 68.819 68.868 0.445 0.000 0.865 142 T HN 0.235 nan 8.240 nan 0.000 0.435 143 Q N 0.245 120.141 119.800 0.159 0.000 2.084 143 Q HA -0.114 4.224 4.340 -0.003 0.000 0.202 143 Q C 2.364 178.361 176.000 -0.005 0.000 0.978 143 Q CA 1.308 57.148 55.803 0.061 0.000 0.844 143 Q CB -0.088 28.674 28.738 0.041 0.000 0.898 143 Q HN 0.260 nan 8.270 nan 0.000 0.426 144 K N -0.776 119.590 120.400 -0.055 0.000 2.167 144 K HA -0.068 4.250 4.320 -0.003 0.000 0.203 144 K C 1.174 177.544 176.600 -0.384 0.000 1.052 144 K CA 1.123 57.220 56.287 -0.317 0.000 0.956 144 K CB 0.173 32.305 32.500 -0.613 0.000 0.735 144 K HN 0.225 nan 8.250 nan 0.000 0.451 145 Y N -2.156 118.154 120.300 0.016 0.000 2.526 145 Y HA 0.374 4.923 4.550 -0.002 0.000 0.265 145 Y C 1.291 177.189 175.900 -0.004 0.000 1.092 145 Y CA 0.127 58.234 58.100 0.011 0.000 1.277 145 Y CB 0.587 39.074 38.460 0.045 0.000 1.228 145 Y HN -0.060 nan 8.280 nan 0.000 0.507 146 A N -0.798 122.073 122.820 0.086 0.000 2.503 146 A HA 0.411 4.730 4.320 -0.003 0.000 0.263 146 A C 0.326 177.839 177.584 -0.119 0.000 1.258 146 A CA 0.050 51.988 52.037 -0.165 0.000 0.936 146 A CB -0.224 18.367 19.000 -0.680 0.000 1.070 146 A HN 0.051 nan 8.150 nan 0.000 0.522 147 M N 0.000 119.583 119.600 -0.029 0.000 2.572 147 M HA 0.000 4.478 4.480 -0.003 0.000 0.227 147 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 147 M CB 0.000 32.594 32.600 -0.009 0.000 1.302 147 M HN 0.000 nan 8.290 nan 0.000 0.411