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 1yqf_1_D DATA FIRST_RESID 14 DATA SEQUENCE ASDAALADAT RRELEEEMGR SDKPEQPTPP AGWQVVRKPG TCTFDLTKSF DATA SEQUENCE EGEDLVVRYS TNQDSDKANS HNIFVYITQK NGQTMQADLS IEEGELVLNN DATA SEQUENCE IRFYDEAALA KDTGAEAEAK RNELYTGPLV HELDYDLLNC VMTYLEKRGV DATA SEQUENCE DEKLGEFVVL YSFWAEQQDY EAWLTTMNKF AS 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 14 A HA 0.000 nan 4.320 nan 0.000 0.244 14 A C 0.000 177.585 177.584 0.001 0.000 1.274 14 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 14 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 15 S N -0.029 115.674 115.700 0.004 0.000 2.382 15 S HA -0.171 4.299 4.470 0.001 0.000 0.228 15 S C 1.063 175.667 174.600 0.008 0.000 1.027 15 S CA 2.391 60.596 58.200 0.008 0.000 0.991 15 S CB -0.503 62.703 63.200 0.011 0.000 0.823 15 S HN 0.669 nan 8.310 nan 0.000 0.469 16 D N 2.556 122.959 120.400 0.006 0.000 2.116 16 D HA -0.007 4.633 4.640 0.001 0.000 0.193 16 D C 2.303 178.603 176.300 0.000 0.000 0.998 16 D CA 1.682 55.685 54.000 0.004 0.000 0.836 16 D CB -0.697 40.101 40.800 -0.004 0.000 0.951 16 D HN 0.576 nan 8.370 nan 0.000 0.449 17 A N 0.572 123.391 122.820 -0.003 0.000 1.902 17 A HA -0.036 4.284 4.320 0.001 0.000 0.217 17 A C 2.267 179.850 177.584 -0.001 0.000 1.181 17 A CA 2.175 54.210 52.037 -0.004 0.000 0.623 17 A CB -0.846 18.151 19.000 -0.005 0.000 0.818 17 A HN 0.241 nan 8.150 nan 0.000 0.443 18 A N -0.662 122.160 122.820 0.002 0.000 1.933 18 A HA -0.023 4.298 4.320 0.001 0.000 0.218 18 A C 2.119 179.707 177.584 0.007 0.000 1.175 18 A CA 1.722 53.762 52.037 0.005 0.000 0.628 18 A CB -0.538 18.467 19.000 0.008 0.000 0.814 18 A HN 0.652 nan 8.150 nan 0.000 0.444 19 L N -0.453 120.773 121.223 0.006 0.000 2.109 19 L HA 0.048 4.388 4.340 0.001 0.000 0.207 19 L C 2.634 179.501 176.870 -0.006 0.000 1.086 19 L CA 1.954 56.796 54.840 0.004 0.000 0.760 19 L CB -0.725 41.337 42.059 0.005 0.000 0.910 19 L HN 0.323 nan 8.230 nan 0.000 0.437 20 A N -0.704 122.112 122.820 -0.007 0.000 1.902 20 A HA -0.202 4.119 4.320 0.001 0.000 0.217 20 A C 1.944 179.521 177.584 -0.012 0.000 1.181 20 A CA 1.848 53.876 52.037 -0.014 0.000 0.623 20 A CB -0.765 18.227 19.000 -0.013 0.000 0.818 20 A HN 0.509 nan 8.150 nan 0.000 0.443 21 D N 0.188 120.585 120.400 -0.005 0.000 2.117 21 D HA -0.028 4.612 4.640 0.001 0.000 0.198 21 D C 2.227 178.529 176.300 0.003 0.000 0.982 21 D CA 1.531 55.530 54.000 -0.002 0.000 0.828 21 D CB -0.505 40.296 40.800 0.001 0.000 0.967 21 D HN 0.420 nan 8.370 nan 0.000 0.464 22 A N 0.650 123.474 122.820 0.007 0.000 1.877 22 A HA -0.169 4.152 4.320 0.001 0.000 0.216 22 A C 2.376 179.971 177.584 0.018 0.000 1.186 22 A CA 2.746 54.794 52.037 0.018 0.000 0.620 22 A CB -1.098 17.918 19.000 0.026 0.000 0.822 22 A HN 0.396 nan 8.150 nan 0.000 0.443 23 T N -2.012 112.542 114.554 0.000 0.000 2.812 23 T HA -0.147 4.204 4.350 0.001 0.000 0.264 23 T C 2.010 176.695 174.700 -0.024 0.000 1.042 23 T CA 1.275 63.365 62.100 -0.017 0.000 1.140 23 T CB -0.361 68.468 68.868 -0.065 0.000 0.870 23 T HN 0.503 nan 8.240 nan 0.000 0.445 24 R N 1.068 121.555 120.500 -0.022 0.000 2.091 24 R HA -0.027 4.313 4.340 0.001 0.000 0.238 24 R C 2.824 179.118 176.300 -0.011 0.000 1.136 24 R CA 1.125 57.213 56.100 -0.020 0.000 0.959 24 R CB -0.189 30.101 30.300 -0.016 0.000 0.856 24 R HN 0.346 nan 8.270 nan 0.000 0.437 25 R N 0.025 120.524 120.500 -0.001 0.000 2.081 25 R HA -0.110 4.230 4.340 0.001 0.000 0.235 25 R C 2.118 178.425 176.300 0.013 0.000 1.131 25 R CA 1.449 57.553 56.100 0.007 0.000 0.960 25 R CB -0.124 30.184 30.300 0.014 0.000 0.856 25 R HN 0.296 nan 8.270 nan 0.000 0.436 26 E N 0.670 120.882 120.200 0.019 0.000 2.106 26 E HA -0.158 4.192 4.350 0.001 0.000 0.192 26 E C 1.962 178.559 176.600 -0.005 0.000 0.984 26 E CA 0.674 57.093 56.400 0.032 0.000 0.806 26 E CB -0.183 29.556 29.700 0.067 0.000 0.750 26 E HN 0.150 nan 8.360 nan 0.000 0.458 27 L N 1.510 122.714 121.223 -0.033 0.000 2.056 27 L HA -0.146 4.194 4.340 0.001 0.000 0.207 27 L C 1.978 178.832 176.870 -0.027 0.000 1.078 27 L CA 1.724 56.532 54.840 -0.053 0.000 0.749 27 L CB -0.230 41.794 42.059 -0.057 0.000 0.901 27 L HN 0.016 nan 8.230 nan 0.000 0.433 28 E N -0.755 119.438 120.200 -0.013 0.000 2.077 28 E HA -0.264 4.087 4.350 0.001 0.000 0.193 28 E C 2.090 178.693 176.600 0.004 0.000 0.989 28 E CA 1.397 57.795 56.400 -0.004 0.000 0.800 28 E CB -0.059 29.640 29.700 -0.001 0.000 0.746 28 E HN 0.543 nan 8.360 nan 0.000 0.452 29 E N 0.389 120.596 120.200 0.011 0.000 2.031 29 E HA -0.211 4.139 4.350 0.001 0.000 0.193 29 E C 2.006 178.621 176.600 0.024 0.000 0.994 29 E CA 1.026 57.439 56.400 0.021 0.000 0.800 29 E CB 0.189 29.909 29.700 0.034 0.000 0.752 29 E HN 0.126 nan 8.360 nan 0.000 0.447 30 E N 0.072 120.287 120.200 0.024 0.000 2.077 30 E HA -0.205 4.145 4.350 0.001 0.000 0.193 30 E C 1.949 178.559 176.600 0.016 0.000 0.989 30 E CA 0.998 57.415 56.400 0.029 0.000 0.800 30 E CB -0.242 29.464 29.700 0.009 0.000 0.746 30 E HN 0.236 nan 8.360 nan 0.000 0.452 31 M N -0.107 119.495 119.600 0.004 0.000 2.296 31 M HA -0.007 4.474 4.480 0.001 0.000 0.265 31 M C 1.820 178.127 176.300 0.012 0.000 1.064 31 M CA 1.328 56.631 55.300 0.005 0.000 1.109 31 M CB -0.165 32.434 32.600 -0.002 0.000 1.396 31 M HN 0.106 nan 8.290 nan 0.000 0.430 32 G N -0.953 107.855 108.800 0.012 0.000 2.939 32 G HA2 0.046 4.007 3.960 0.001 0.000 0.210 32 G HA3 0.046 4.007 3.960 0.001 0.000 0.210 32 G C 0.560 175.469 174.900 0.015 0.000 1.160 32 G CA -0.348 44.760 45.100 0.013 0.000 0.770 32 G HN 0.295 nan 8.290 nan 0.000 0.543 33 R N 0.711 121.222 120.500 0.018 0.000 2.679 33 R HA 0.262 4.602 4.340 0.001 0.000 0.268 33 R C 0.706 177.018 176.300 0.019 0.000 1.044 33 R CA 0.701 56.812 56.100 0.019 0.000 1.105 33 R CB 0.628 30.941 30.300 0.022 0.000 0.989 33 R HN 0.226 nan 8.270 nan 0.000 0.447 34 S N -0.119 115.590 115.700 0.016 0.000 2.741 34 S HA 0.061 4.532 4.470 0.001 0.000 0.247 34 S C -0.140 174.469 174.600 0.014 0.000 1.050 34 S CA -0.558 57.652 58.200 0.017 0.000 1.025 34 S CB 0.187 63.395 63.200 0.014 0.000 0.897 34 S HN 0.762 nan 8.310 nan 0.000 0.508 35 D N -0.003 120.404 120.400 0.012 0.000 2.692 35 D HA 0.186 4.826 4.640 0.001 0.000 0.290 35 D C -0.151 176.151 176.300 0.004 0.000 1.455 35 D CA -0.369 53.633 54.000 0.004 0.000 0.796 35 D CB 0.020 40.816 40.800 -0.006 0.000 1.131 35 D HN 0.232 nan 8.370 nan 0.000 0.467 36 K N 1.715 122.128 120.400 0.022 0.000 2.138 36 K HA 0.324 4.644 4.320 0.001 0.000 0.251 36 K C -2.131 174.500 176.600 0.051 0.000 1.015 36 K CA -1.254 55.051 56.287 0.032 0.000 0.917 36 K CB 0.473 33.001 32.500 0.047 0.000 1.021 36 K HN 0.070 nan 8.250 nan 0.000 0.485 37 P HA 0.048 nan 4.420 nan 0.000 0.271 37 P C -0.997 176.440 177.300 0.228 0.000 1.226 37 P CA 0.171 63.340 63.100 0.116 0.000 0.765 37 P CB 0.604 32.386 31.700 0.137 0.000 0.835 38 E N 1.409 121.693 120.200 0.139 0.000 2.343 38 E HA 0.096 4.446 4.350 0.001 0.000 0.269 38 E C 0.194 176.746 176.600 -0.080 0.000 1.047 38 E CA -0.587 55.862 56.400 0.082 0.000 0.874 38 E CB 0.769 30.478 29.700 0.015 0.000 1.033 38 E HN 0.435 nan 8.360 nan 0.000 0.409 39 Q N 4.084 123.602 119.800 -0.470 0.000 2.271 39 Q HA 0.087 4.427 4.340 0.001 0.000 0.273 39 Q C -1.998 173.745 176.000 -0.427 0.000 1.051 39 Q CA -1.534 53.639 55.803 -1.051 0.000 0.901 39 Q CB 0.513 28.261 28.738 -1.650 0.000 1.174 39 Q HN 0.272 nan 8.270 nan 0.000 0.385 40 P HA 0.095 nan 4.420 nan 0.000 0.274 40 P C -0.894 176.489 177.300 0.139 0.000 1.246 40 P CA -0.327 62.757 63.100 -0.025 0.000 0.795 40 P CB 0.852 32.542 31.700 -0.016 0.000 1.006 41 T N 2.842 117.497 114.554 0.168 0.000 2.767 41 T HA 0.366 4.717 4.350 0.001 0.000 0.284 41 T C -2.142 172.628 174.700 0.116 0.000 0.973 41 T CA -1.105 61.076 62.100 0.135 0.000 0.996 41 T CB 0.529 69.427 68.868 0.049 0.000 0.927 41 T HN 0.387 nan 8.240 nan 0.000 0.456 42 P HA 0.294 nan 4.420 nan 0.000 0.271 42 P C -2.637 174.496 177.300 -0.279 0.000 1.218 42 P CA -1.410 61.279 63.100 -0.685 0.000 0.780 42 P CB -0.263 31.001 31.700 -0.727 0.000 0.901 43 P HA 0.037 nan 4.420 nan 0.000 0.270 43 P C -0.191 177.166 177.300 0.094 0.000 1.221 43 P CA 0.063 63.159 63.100 -0.007 0.000 0.788 43 P CB 0.095 31.826 31.700 0.051 0.000 0.904 44 A N 1.323 124.179 122.820 0.060 0.000 2.540 44 A HA 0.409 4.730 4.320 0.001 0.000 0.239 44 A C 1.569 179.121 177.584 -0.052 0.000 1.061 44 A CA 0.862 52.904 52.037 0.008 0.000 0.758 44 A CB -1.319 17.676 19.000 -0.008 0.000 0.991 44 A HN 0.864 nan 8.150 nan 0.000 0.502 45 G N 1.141 109.884 108.800 -0.095 0.000 2.454 45 G HA2 -0.282 3.678 3.960 0.001 0.000 0.225 45 G HA3 -0.282 3.678 3.960 0.001 0.000 0.225 45 G C 0.197 174.965 174.900 -0.220 0.000 1.138 45 G CA 0.256 45.230 45.100 -0.211 0.000 0.667 45 G HN 0.872 nan 8.290 nan 0.000 0.512 46 W N 1.762 123.003 121.300 -0.099 0.000 2.170 46 W HA 0.608 5.269 4.660 0.001 0.000 0.336 46 W C 0.839 177.294 176.519 -0.107 0.000 1.283 46 W CA 0.272 57.548 57.345 -0.115 0.000 1.224 46 W CB 0.492 29.833 29.460 -0.198 0.000 1.132 46 W HN 0.358 nan 8.180 nan 0.000 0.571 47 Q N 1.688 121.610 119.800 0.203 0.000 2.321 47 Q HA 0.452 4.792 4.340 0.001 0.000 0.270 47 Q C -1.408 174.671 176.000 0.132 0.000 1.032 47 Q CA -0.608 55.265 55.803 0.116 0.000 0.784 47 Q CB 1.678 30.468 28.738 0.086 0.000 1.264 47 Q HN 0.346 nan 8.270 nan 0.000 0.448 48 V N 4.070 124.048 119.914 0.106 0.000 2.498 48 V HA 0.376 4.497 4.120 0.001 0.000 0.279 48 V C -0.392 175.811 176.094 0.182 0.000 1.048 48 V CA -0.347 62.038 62.300 0.143 0.000 0.967 48 V CB 1.360 33.256 31.823 0.122 0.000 0.988 48 V HN 0.588 nan 8.190 nan 0.000 0.473 49 V N 5.702 125.737 119.914 0.201 0.000 2.488 49 V HA 0.397 4.517 4.120 0.001 0.000 0.293 49 V C 0.105 176.271 176.094 0.120 0.000 1.027 49 V CA -0.770 61.623 62.300 0.155 0.000 0.862 49 V CB 1.678 33.555 31.823 0.090 0.000 1.008 49 V HN 0.897 nan 8.190 nan 0.000 0.428 50 R N 3.727 124.287 120.500 0.100 0.000 2.491 50 R HA 0.275 4.615 4.340 0.001 0.000 0.283 50 R C 0.132 176.313 176.300 -0.199 0.000 1.072 50 R CA -0.466 55.491 56.100 -0.238 0.000 1.048 50 R CB 0.668 30.869 30.300 -0.164 0.000 0.983 50 R HN 0.666 nan 8.270 nan 0.000 0.450 51 K N 6.361 126.585 120.400 -0.294 0.000 2.310 51 K HA 0.175 4.495 4.320 0.001 0.000 0.290 51 K C -2.209 174.295 176.600 -0.161 0.000 1.077 51 K CA -1.770 54.409 56.287 -0.180 0.000 0.922 51 K CB 0.753 33.149 32.500 -0.174 0.000 1.057 51 K HN 0.394 nan 8.250 nan 0.000 0.479 52 P HA -0.155 nan 4.420 nan 0.000 0.257 52 P C 0.343 177.604 177.300 -0.066 0.000 1.144 52 P CA 1.411 64.474 63.100 -0.063 0.000 0.761 52 P CB 0.278 31.956 31.700 -0.036 0.000 0.734 53 G N 1.717 110.485 108.800 -0.054 0.000 2.162 53 G HA2 -0.228 3.733 3.960 0.001 0.000 0.260 53 G HA3 -0.228 3.733 3.960 0.001 0.000 0.260 53 G C 0.333 175.200 174.900 -0.055 0.000 0.976 53 G CA 0.485 45.563 45.100 -0.038 0.000 0.655 53 G HN 0.844 nan 8.290 nan 0.000 0.533 54 T N -3.897 110.591 114.554 -0.110 0.000 2.910 54 T HA 0.541 4.891 4.350 0.001 0.000 0.287 54 T C 0.866 175.460 174.700 -0.176 0.000 1.050 54 T CA 0.068 62.094 62.100 -0.123 0.000 1.011 54 T CB 1.960 70.743 68.868 -0.142 0.000 1.195 54 T HN 0.441 nan 8.240 nan 0.000 0.540 55 C N 1.455 120.695 119.300 -0.100 0.000 2.614 55 C HA 0.379 4.839 4.460 0.001 0.000 0.299 55 C C 0.861 175.821 174.990 -0.051 0.000 1.293 55 C CA -0.305 58.719 59.018 0.010 0.000 1.713 55 C CB -1.923 25.887 27.740 0.116 0.000 1.890 55 C HN 0.875 nan 8.230 nan 0.000 0.602 56 T N 1.648 116.018 114.554 -0.306 0.000 2.767 56 T HA 0.555 4.905 4.350 0.001 0.000 0.288 56 T C -0.661 173.676 174.700 -0.605 0.000 0.963 56 T CA 0.289 62.220 62.100 -0.282 0.000 1.019 56 T CB 0.602 69.362 68.868 -0.180 0.000 0.923 56 T HN 0.128 nan 8.240 nan 0.000 0.468 57 F N 1.331 121.036 119.950 -0.409 0.000 2.563 57 F HA 0.523 5.050 4.527 0.000 0.000 0.316 57 F C 0.084 175.661 175.800 -0.371 0.000 1.076 57 F CA -1.219 56.525 58.000 -0.427 0.000 0.921 57 F CB 1.792 40.423 39.000 -0.614 0.000 1.209 57 F HN 0.339 nan 8.300 nan 0.000 0.462 58 D N 2.269 122.699 120.400 0.050 0.000 2.502 58 D HA 0.474 5.114 4.640 0.001 0.000 0.249 58 D C -0.911 175.502 176.300 0.188 0.000 1.092 58 D CA -0.189 53.879 54.000 0.113 0.000 0.839 58 D CB 1.824 42.669 40.800 0.075 0.000 1.264 58 D HN 0.312 nan 8.370 nan 0.000 0.511 59 L N 2.622 123.981 121.223 0.228 0.000 2.255 59 L HA 0.388 4.728 4.340 0.001 0.000 0.289 59 L C 0.442 177.569 176.870 0.430 0.000 1.046 59 L CA -0.494 54.487 54.840 0.235 0.000 0.816 59 L CB 0.764 42.798 42.059 -0.041 0.000 1.197 59 L HN 0.368 nan 8.230 nan 0.000 0.427 60 T N 0.582 115.377 114.554 0.400 0.000 2.823 60 T HA 0.639 4.989 4.350 0.001 0.000 0.279 60 T C -0.549 174.262 174.700 0.186 0.000 0.998 60 T CA -0.875 61.413 62.100 0.312 0.000 0.994 60 T CB 2.484 71.447 68.868 0.158 0.000 0.960 60 T HN 0.556 nan 8.240 nan 0.000 0.448 61 K N 1.235 121.617 120.400 -0.030 0.000 2.546 61 K HA 0.539 4.859 4.320 0.001 0.000 0.264 61 K C -1.315 175.164 176.600 -0.202 0.000 0.937 61 K CA -0.604 55.474 56.287 -0.348 0.000 0.833 61 K CB 2.439 34.236 32.500 -1.172 0.000 1.378 61 K HN 0.639 nan 8.250 nan 0.000 0.432 62 S N 2.316 117.927 115.700 -0.148 0.000 2.525 62 S HA 0.703 5.173 4.470 0.001 0.000 0.290 62 S C -1.624 172.975 174.600 -0.001 0.000 1.152 62 S CA -0.526 57.643 58.200 -0.052 0.000 1.072 62 S CB 0.368 63.541 63.200 -0.044 0.000 1.027 62 S HN 0.458 nan 8.310 nan 0.000 0.500 63 F N 3.125 122.994 119.950 -0.134 0.000 2.915 63 F HA 0.340 4.867 4.527 0.001 0.000 0.350 63 F C -0.183 175.570 175.800 -0.078 0.000 1.248 63 F CA -0.442 57.480 58.000 -0.130 0.000 1.084 63 F CB 0.639 39.539 39.000 -0.166 0.000 1.391 63 F HN 0.842 nan 8.300 nan 0.000 0.548 64 E N 4.121 123.988 120.200 -0.555 0.000 2.297 64 E HA -0.224 4.126 4.350 0.001 0.000 0.228 64 E C 1.117 177.618 176.600 -0.166 0.000 1.213 64 E CA 1.028 57.166 56.400 -0.436 0.000 0.712 64 E CB -1.289 28.027 29.700 -0.640 0.000 1.202 64 E HN 1.411 nan 8.360 nan 0.000 0.376 65 G N -0.318 108.423 108.800 -0.098 0.000 2.225 65 G HA2 -0.361 3.600 3.960 0.001 0.000 0.254 65 G HA3 -0.361 3.600 3.960 0.001 0.000 0.254 65 G C 0.096 175.008 174.900 0.019 0.000 0.988 65 G CA 0.602 45.683 45.100 -0.031 0.000 0.625 65 G HN 0.404 nan 8.290 nan 0.000 0.527 66 E N 1.055 121.287 120.200 0.054 0.000 2.313 66 E HA 0.468 4.818 4.350 0.001 0.000 0.272 66 E C -1.018 175.639 176.600 0.094 0.000 1.038 66 E CA -0.566 55.898 56.400 0.108 0.000 0.863 66 E CB 0.789 30.596 29.700 0.180 0.000 1.060 66 E HN 0.165 nan 8.360 nan 0.000 0.402 67 D N 2.526 122.985 120.400 0.099 0.000 2.373 67 D HA 0.249 4.890 4.640 0.001 0.000 0.227 67 D C -0.599 175.780 176.300 0.131 0.000 1.091 67 D CA -0.228 53.826 54.000 0.089 0.000 0.840 67 D CB 0.744 41.589 40.800 0.075 0.000 1.060 67 D HN 0.205 nan 8.370 nan 0.000 0.502 68 L N 1.470 122.769 121.223 0.128 0.000 2.322 68 L HA 0.656 4.997 4.340 0.001 0.000 0.279 68 L C -0.205 176.850 176.870 0.309 0.000 1.036 68 L CA -1.000 53.968 54.840 0.214 0.000 0.807 68 L CB 1.679 43.846 42.059 0.180 0.000 1.226 68 L HN -0.056 nan 8.230 nan 0.000 0.433 69 V N 3.146 123.282 119.914 0.370 0.000 2.612 69 V HA 0.330 4.450 4.120 0.001 0.000 0.301 69 V C -0.466 175.857 176.094 0.381 0.000 1.059 69 V CA -0.563 61.962 62.300 0.376 0.000 0.886 69 V CB 2.444 34.440 31.823 0.288 0.000 1.007 69 V HN 0.430 nan 8.190 nan 0.000 0.426 70 V N 5.378 125.449 119.914 0.262 0.000 2.334 70 V HA 0.546 4.667 4.120 0.001 0.000 0.281 70 V C 0.094 176.359 176.094 0.285 0.000 1.016 70 V CA -0.572 61.820 62.300 0.153 0.000 0.832 70 V CB 1.530 33.259 31.823 -0.156 0.000 0.999 70 V HN 0.858 nan 8.190 nan 0.000 0.439 71 R N 4.670 125.395 120.500 0.375 0.000 2.460 71 R HA 0.705 5.045 4.340 0.001 0.000 0.303 71 R C -1.458 175.131 176.300 0.481 0.000 0.968 71 R CA -0.430 55.902 56.100 0.386 0.000 0.889 71 R CB 1.538 32.097 30.300 0.432 0.000 1.123 71 R HN 0.753 nan 8.270 nan 0.000 0.455 72 Y N -0.827 119.629 120.300 0.259 0.000 2.638 72 Y HA 0.570 5.120 4.550 0.000 0.000 0.335 72 Y C -1.300 174.766 175.900 0.276 0.000 1.155 72 Y CA -1.194 57.050 58.100 0.241 0.000 1.046 72 Y CB 1.393 39.932 38.460 0.132 0.000 1.303 72 Y HN 0.445 nan 8.280 nan 0.000 0.460 73 S N -0.345 115.553 115.700 0.330 0.000 2.532 73 S HA 0.455 4.925 4.470 0.001 0.000 0.301 73 S C 0.419 175.227 174.600 0.346 0.000 1.083 73 S CA -0.027 58.326 58.200 0.256 0.000 1.025 73 S CB 1.145 64.450 63.200 0.174 0.000 1.056 73 S HN 1.090 nan 8.310 nan 0.000 0.494 74 T N 0.956 115.721 114.554 0.351 0.000 3.107 74 T HA 0.209 4.560 4.350 0.001 0.000 0.249 74 T C 0.523 175.317 174.700 0.157 0.000 1.096 74 T CA -0.216 62.057 62.100 0.289 0.000 1.012 74 T CB -0.458 68.607 68.868 0.329 0.000 0.977 74 T HN 0.440 nan 8.240 nan 0.000 0.527 75 N N 2.929 121.703 118.700 0.125 0.000 2.479 75 N HA 0.127 4.867 4.740 0.001 0.000 0.257 75 N C -0.249 175.268 175.510 0.012 0.000 1.232 75 N CA 0.158 53.240 53.050 0.054 0.000 0.920 75 N CB 0.539 39.053 38.487 0.045 0.000 1.105 75 N HN 0.580 nan 8.380 nan 0.000 0.444 76 Q N 0.657 120.442 119.800 -0.025 0.000 2.278 76 Q HA 0.167 4.507 4.340 0.001 0.000 0.257 76 Q C -0.783 175.183 176.000 -0.056 0.000 0.928 76 Q CA -0.647 55.120 55.803 -0.061 0.000 0.932 76 Q CB 1.320 30.017 28.738 -0.069 0.000 1.221 76 Q HN 0.381 nan 8.270 nan 0.000 0.434 77 D N 1.131 121.491 120.400 -0.066 0.000 2.348 77 D HA -0.017 4.623 4.640 0.001 0.000 0.253 77 D C 0.908 177.178 176.300 -0.051 0.000 1.161 77 D CA 0.077 54.048 54.000 -0.048 0.000 0.876 77 D CB 1.186 41.958 40.800 -0.047 0.000 1.160 77 D HN 0.605 nan 8.370 nan 0.000 0.459 78 S N 2.602 118.277 115.700 -0.041 0.000 2.420 78 S HA -0.230 4.240 4.470 0.001 0.000 0.237 78 S C 1.079 175.657 174.600 -0.038 0.000 1.023 78 S CA 1.343 59.518 58.200 -0.041 0.000 0.991 78 S CB -0.016 63.165 63.200 -0.032 0.000 0.792 78 S HN 0.515 nan 8.310 nan 0.000 0.488 79 D N 0.909 121.289 120.400 -0.034 0.000 2.290 79 D HA 0.159 4.800 4.640 0.001 0.000 0.224 79 D C 0.259 176.537 176.300 -0.037 0.000 0.967 79 D CA 0.729 54.711 54.000 -0.031 0.000 0.893 79 D CB 0.163 40.949 40.800 -0.023 0.000 1.037 79 D HN 0.122 nan 8.370 nan 0.000 0.477 80 K N 0.986 121.359 120.400 -0.045 0.000 2.264 80 K HA 0.587 4.907 4.320 0.001 0.000 0.277 80 K C -0.611 175.938 176.600 -0.085 0.000 1.067 80 K CA -0.273 55.980 56.287 -0.057 0.000 0.900 80 K CB 1.619 34.084 32.500 -0.057 0.000 1.124 80 K HN 0.000 nan 8.250 nan 0.000 0.469 81 A N 3.012 125.787 122.820 -0.075 0.000 2.606 81 A HA 0.079 4.400 4.320 0.001 0.000 0.290 81 A C 0.555 178.101 177.584 -0.063 0.000 1.174 81 A CA -0.333 51.652 52.037 -0.086 0.000 0.958 81 A CB -0.462 18.507 19.000 -0.051 0.000 1.194 81 A HN 0.738 nan 8.150 nan 0.000 0.526 82 N N -1.969 116.692 118.700 -0.065 0.000 2.159 82 N HA 0.216 4.957 4.740 0.001 0.000 0.217 82 N C -0.423 175.080 175.510 -0.013 0.000 1.223 82 N CA 0.226 53.267 53.050 -0.016 0.000 0.896 82 N CB 0.791 39.275 38.487 -0.005 0.000 1.064 82 N HN -0.036 nan 8.380 nan 0.000 0.518 83 S N -0.633 115.012 115.700 -0.092 0.000 2.536 83 S HA 0.339 4.810 4.470 0.001 0.000 0.271 83 S C -1.821 172.669 174.600 -0.183 0.000 1.134 83 S CA -0.730 57.441 58.200 -0.049 0.000 0.897 83 S CB 0.956 64.130 63.200 -0.043 0.000 1.094 83 S HN 0.279 nan 8.310 nan 0.000 0.473 84 H N 1.409 120.420 119.070 -0.099 0.000 2.481 84 H HA 0.496 5.052 4.556 0.001 0.000 0.333 84 H C -0.373 174.882 175.328 -0.122 0.000 1.066 84 H CA -0.611 55.374 56.048 -0.105 0.000 1.209 84 H CB 0.718 30.389 29.762 -0.152 0.000 1.445 84 H HN 0.338 nan 8.280 nan 0.000 0.488 85 N N 3.239 121.923 118.700 -0.028 0.000 2.479 85 N HA 0.312 5.053 4.740 0.001 0.000 0.285 85 N C -0.178 175.183 175.510 -0.250 0.000 1.075 85 N CA -0.456 52.483 53.050 -0.185 0.000 0.967 85 N CB 1.560 39.920 38.487 -0.213 0.000 1.137 85 N HN 0.636 nan 8.380 nan 0.000 0.472 86 I N -2.061 118.254 120.570 -0.424 0.000 2.740 86 I HA 0.652 4.822 4.170 0.001 0.000 0.303 86 I C -1.237 174.479 176.117 -0.668 0.000 1.044 86 I CA -0.965 60.133 61.300 -0.336 0.000 1.064 86 I CB 1.578 39.487 38.000 -0.151 0.000 1.249 86 I HN 0.102 nan 8.210 nan 0.000 0.433 87 F N 3.953 123.897 119.950 -0.009 0.000 2.500 87 F HA 0.505 5.032 4.527 0.000 0.000 0.349 87 F C -0.322 175.296 175.800 -0.305 0.000 1.127 87 F CA -0.884 57.011 58.000 -0.175 0.000 0.998 87 F CB 1.895 40.829 39.000 -0.109 0.000 1.237 87 F HN 0.127 nan 8.300 nan 0.000 0.439 88 V N 4.187 123.963 119.914 -0.231 0.000 2.364 88 V HA 0.255 4.375 4.120 0.001 0.000 0.272 88 V C -0.668 175.268 176.094 -0.264 0.000 1.036 88 V CA -0.848 61.365 62.300 -0.146 0.000 0.880 88 V CB 0.116 31.897 31.823 -0.071 0.000 0.991 88 V HN 0.487 nan 8.190 nan 0.000 0.460 89 Y N 4.904 125.288 120.300 0.139 0.000 2.341 89 Y HA 0.659 5.210 4.550 0.001 0.000 0.337 89 Y C 0.189 176.175 175.900 0.143 0.000 1.014 89 Y CA -0.816 57.363 58.100 0.132 0.000 1.111 89 Y CB 1.516 40.042 38.460 0.110 0.000 1.194 89 Y HN 0.447 nan 8.280 nan 0.000 0.462 90 I N 3.655 124.389 120.570 0.275 0.000 2.420 90 I HA 0.281 4.452 4.170 0.001 0.000 0.282 90 I C -0.714 175.551 176.117 0.247 0.000 1.019 90 I CA -0.386 61.060 61.300 0.243 0.000 1.130 90 I CB 1.485 39.633 38.000 0.246 0.000 1.262 90 I HN 0.588 nan 8.210 nan 0.000 0.454 91 T N 5.308 119.986 114.554 0.208 0.000 2.794 91 T HA 0.335 4.685 4.350 0.001 0.000 0.280 91 T C 0.082 174.873 174.700 0.151 0.000 0.987 91 T CA -0.678 61.529 62.100 0.178 0.000 0.993 91 T CB 1.456 70.405 68.868 0.136 0.000 0.939 91 T HN 0.362 nan 8.240 nan 0.000 0.449 92 Q N 1.786 121.675 119.800 0.148 0.000 2.316 92 Q HA 0.286 4.627 4.340 0.001 0.000 0.215 92 Q C 1.229 177.280 176.000 0.085 0.000 1.020 92 Q CA -0.545 55.328 55.803 0.118 0.000 0.970 92 Q CB 0.662 29.470 28.738 0.117 0.000 1.187 92 Q HN 0.425 nan 8.270 nan 0.000 0.546 93 K N 1.250 121.688 120.400 0.064 0.000 2.211 93 K HA -0.121 4.199 4.320 0.001 0.000 0.203 93 K C 1.189 177.815 176.600 0.044 0.000 1.050 93 K CA 1.278 57.593 56.287 0.046 0.000 0.945 93 K CB -0.066 32.453 32.500 0.032 0.000 0.732 93 K HN 0.567 nan 8.250 nan 0.000 0.451 94 N N -1.007 117.723 118.700 0.050 0.000 2.383 94 N HA 0.046 4.786 4.740 0.001 0.000 0.192 94 N C 0.986 176.531 175.510 0.058 0.000 1.141 94 N CA 0.938 54.016 53.050 0.047 0.000 0.851 94 N CB 0.408 38.921 38.487 0.043 0.000 0.976 94 N HN 0.239 nan 8.380 nan 0.000 0.465 95 G N 0.038 108.880 108.800 0.070 0.000 2.268 95 G HA2 -0.344 3.617 3.960 0.001 0.000 0.240 95 G HA3 -0.344 3.617 3.960 0.001 0.000 0.240 95 G C -0.101 174.869 174.900 0.116 0.000 1.010 95 G CA 0.217 45.365 45.100 0.079 0.000 0.618 95 G HN 0.621 nan 8.290 nan 0.000 0.516 96 Q N 1.506 121.382 119.800 0.128 0.000 2.269 96 Q HA 0.436 4.776 4.340 0.001 0.000 0.300 96 Q C -0.567 175.576 176.000 0.239 0.000 1.070 96 Q CA 1.102 57.012 55.803 0.178 0.000 0.957 96 Q CB 0.197 29.021 28.738 0.143 0.000 1.131 96 Q HN 0.287 nan 8.270 nan 0.000 0.377 97 T N 5.233 119.979 114.554 0.320 0.000 2.841 97 T HA 0.341 4.691 4.350 0.001 0.000 0.285 97 T C -0.608 174.330 174.700 0.396 0.000 0.991 97 T CA -0.591 61.716 62.100 0.345 0.000 0.966 97 T CB 1.016 70.068 68.868 0.307 0.000 0.962 97 T HN 0.653 nan 8.240 nan 0.000 0.438 98 M N 3.381 123.151 119.600 0.283 0.000 2.216 98 M HA 0.374 4.854 4.480 0.001 0.000 0.356 98 M C -0.446 175.861 176.300 0.013 0.000 1.205 98 M CA -0.363 54.906 55.300 -0.051 0.000 1.122 98 M CB 0.959 33.513 32.600 -0.077 0.000 1.571 98 M HN 0.608 nan 8.290 nan 0.000 0.464 99 Q N 3.707 123.442 119.800 -0.109 0.000 2.325 99 Q HA 0.661 5.001 4.340 0.001 0.000 0.270 99 Q C -1.975 173.909 176.000 -0.193 0.000 1.020 99 Q CA -0.605 55.121 55.803 -0.127 0.000 0.785 99 Q CB 1.877 30.665 28.738 0.084 0.000 1.259 99 Q HN 0.844 nan 8.270 nan 0.000 0.452 100 A N 4.176 126.881 122.820 -0.192 0.000 2.304 100 A HA 0.468 4.788 4.320 0.001 0.000 0.314 100 A C -1.297 176.197 177.584 -0.151 0.000 1.187 100 A CA -0.772 51.175 52.037 -0.150 0.000 0.810 100 A CB 0.868 19.802 19.000 -0.109 0.000 1.183 100 A HN 0.769 nan 8.150 nan 0.000 0.487 101 D N 2.279 122.604 120.400 -0.125 0.000 2.280 101 D HA 0.559 5.199 4.640 0.001 0.000 0.243 101 D C -0.541 175.629 176.300 -0.215 0.000 1.129 101 D CA 0.354 54.233 54.000 -0.203 0.000 0.848 101 D CB 1.318 42.065 40.800 -0.089 0.000 1.107 101 D HN 0.290 nan 8.370 nan 0.000 0.471 102 L N 1.093 122.144 121.223 -0.285 0.000 2.354 102 L HA 0.520 4.860 4.340 0.001 0.000 0.264 102 L C 0.130 176.868 176.870 -0.220 0.000 1.008 102 L CA -0.784 53.934 54.840 -0.203 0.000 0.819 102 L CB 2.052 44.014 42.059 -0.163 0.000 1.339 102 L HN 0.300 nan 8.230 nan 0.000 0.420 103 S N 0.714 116.327 115.700 -0.145 0.000 2.503 103 S HA 0.802 5.272 4.470 0.001 0.000 0.301 103 S C -0.571 173.981 174.600 -0.080 0.000 1.087 103 S CA -0.714 57.418 58.200 -0.113 0.000 1.042 103 S CB 1.211 64.360 63.200 -0.085 0.000 1.043 103 S HN 0.419 nan 8.310 nan 0.000 0.489 104 I N 2.040 122.576 120.570 -0.057 0.000 2.315 104 I HA 0.400 4.571 4.170 0.001 0.000 0.291 104 I C -0.085 176.026 176.117 -0.011 0.000 1.006 104 I CA -0.155 61.115 61.300 -0.051 0.000 1.265 104 I CB 0.885 38.832 38.000 -0.088 0.000 1.387 104 I HN 0.704 nan 8.210 nan 0.000 0.475 105 E N 6.371 126.560 120.200 -0.018 0.000 2.281 105 E HA 0.223 4.573 4.350 0.001 0.000 0.266 105 E C -1.011 175.586 176.600 -0.004 0.000 0.893 105 E CA -0.640 55.758 56.400 -0.003 0.000 0.798 105 E CB 1.441 31.136 29.700 -0.009 0.000 1.245 105 E HN 0.423 nan 8.360 nan 0.000 0.410 106 E N 1.277 121.481 120.200 0.006 0.000 2.320 106 E HA -0.261 4.090 4.350 0.001 0.000 0.234 106 E C 0.677 177.274 176.600 -0.006 0.000 1.183 106 E CA 1.095 57.498 56.400 0.005 0.000 0.713 106 E CB -1.659 28.044 29.700 0.004 0.000 1.226 106 E HN 1.139 nan 8.360 nan 0.000 0.382 107 G N 0.344 109.135 108.800 -0.016 0.000 2.180 107 G HA2 -0.385 3.576 3.960 0.001 0.000 0.263 107 G HA3 -0.385 3.576 3.960 0.001 0.000 0.263 107 G C 0.086 174.965 174.900 -0.035 0.000 0.989 107 G CA 1.067 46.149 45.100 -0.031 0.000 0.692 107 G HN 0.530 nan 8.290 nan 0.000 0.526 108 E N -0.042 120.139 120.200 -0.031 0.000 2.222 108 E HA 0.576 4.926 4.350 0.001 0.000 0.267 108 E C 0.098 176.673 176.600 -0.042 0.000 0.884 108 E CA -1.073 55.309 56.400 -0.031 0.000 0.764 108 E CB 0.859 30.549 29.700 -0.017 0.000 1.169 108 E HN 0.222 nan 8.360 nan 0.000 0.413 109 L N 3.630 124.824 121.223 -0.049 0.000 2.305 109 L HA 0.358 4.698 4.340 0.001 0.000 0.281 109 L C -0.506 176.335 176.870 -0.049 0.000 1.085 109 L CA -0.838 53.965 54.840 -0.061 0.000 0.813 109 L CB 1.285 43.300 42.059 -0.074 0.000 1.157 109 L HN 0.358 nan 8.230 nan 0.000 0.436 110 V N 4.562 124.443 119.914 -0.054 0.000 2.409 110 V HA 0.250 4.371 4.120 0.001 0.000 0.291 110 V C -0.052 176.007 176.094 -0.059 0.000 1.020 110 V CA -0.649 61.625 62.300 -0.043 0.000 0.848 110 V CB 1.918 33.722 31.823 -0.032 0.000 0.990 110 V HN 0.438 nan 8.190 nan 0.000 0.430 111 L N 5.133 126.325 121.223 -0.051 0.000 2.360 111 L HA 0.437 4.777 4.340 0.001 0.000 0.276 111 L C 0.898 177.738 176.870 -0.050 0.000 1.121 111 L CA 0.894 55.698 54.840 -0.060 0.000 0.845 111 L CB 0.520 42.548 42.059 -0.052 0.000 1.143 111 L HN 0.593 nan 8.230 nan 0.000 0.452 112 N N 2.966 121.628 118.700 -0.065 0.000 2.317 112 N HA 0.151 4.892 4.740 0.001 0.000 0.199 112 N C -0.458 175.024 175.510 -0.046 0.000 1.145 112 N CA 0.138 53.160 53.050 -0.048 0.000 0.882 112 N CB 0.406 38.859 38.487 -0.057 0.000 1.113 112 N HN 0.651 nan 8.380 nan 0.000 0.486 113 N N 0.228 118.889 118.700 -0.065 0.000 2.636 113 N HA 0.317 5.057 4.740 0.001 0.000 0.261 113 N C -1.908 173.535 175.510 -0.111 0.000 1.195 113 N CA -0.228 52.777 53.050 -0.075 0.000 0.902 113 N CB 1.984 40.439 38.487 -0.054 0.000 1.627 113 N HN -0.188 nan 8.380 nan 0.000 0.491 114 I N 2.774 123.255 120.570 -0.148 0.000 2.499 114 I HA 0.485 4.655 4.170 0.001 0.000 0.288 114 I C -0.290 175.640 176.117 -0.311 0.000 1.048 114 I CA -0.635 60.529 61.300 -0.225 0.000 1.062 114 I CB 1.972 39.864 38.000 -0.181 0.000 1.238 114 I HN 0.491 nan 8.210 nan 0.000 0.426 115 R N 4.356 124.586 120.500 -0.450 0.000 2.764 115 R HA 0.733 5.073 4.340 0.001 0.000 0.270 115 R C -2.100 173.775 176.300 -0.708 0.000 1.014 115 R CA -0.798 55.008 56.100 -0.489 0.000 0.904 115 R CB 1.879 31.929 30.300 -0.416 0.000 1.236 115 R HN 0.263 nan 8.270 nan 0.000 0.466 116 F N 0.197 119.983 119.950 -0.273 0.000 2.561 116 F HA 0.584 5.111 4.527 0.000 0.000 0.321 116 F C -0.852 174.747 175.800 -0.335 0.000 1.065 116 F CA -0.730 57.171 58.000 -0.164 0.000 0.934 116 F CB 1.998 40.980 39.000 -0.031 0.000 1.215 116 F HN 0.363 nan 8.300 nan 0.000 0.471 117 Y N 0.222 120.683 120.300 0.268 0.000 2.512 117 Y HA 0.282 4.832 4.550 0.001 0.000 0.348 117 Y C 0.515 176.512 175.900 0.162 0.000 0.990 117 Y CA -1.035 57.172 58.100 0.178 0.000 1.033 117 Y CB 1.326 39.867 38.460 0.134 0.000 1.259 117 Y HN 0.498 nan 8.280 nan 0.000 0.461 118 D N 0.876 121.440 120.400 0.272 0.000 2.269 118 D HA -0.072 4.568 4.640 0.001 0.000 0.208 118 D C -0.001 176.391 176.300 0.153 0.000 0.963 118 D CA 1.211 55.316 54.000 0.175 0.000 0.864 118 D CB 0.387 41.261 40.800 0.123 0.000 0.936 118 D HN 0.774 nan 8.370 nan 0.000 0.505 119 E N -1.257 119.039 120.200 0.159 0.000 2.340 119 E HA 0.629 4.980 4.350 0.001 0.000 0.273 119 E C 0.116 176.753 176.600 0.061 0.000 0.891 119 E CA -0.797 55.661 56.400 0.096 0.000 0.757 119 E CB 1.907 31.642 29.700 0.058 0.000 1.231 119 E HN -0.190 nan 8.360 nan 0.000 0.439 120 A N 2.382 125.224 122.820 0.036 0.000 1.908 120 A HA -0.181 4.140 4.320 0.001 0.000 0.218 120 A C 2.217 179.743 177.584 -0.096 0.000 1.181 120 A CA 2.376 54.405 52.037 -0.013 0.000 0.627 120 A CB -1.010 17.988 19.000 -0.003 0.000 0.818 120 A HN 0.780 nan 8.150 nan 0.000 0.445 121 A N -0.609 122.166 122.820 -0.074 0.000 1.908 121 A HA -0.068 4.252 4.320 0.001 0.000 0.218 121 A C 2.130 179.630 177.584 -0.140 0.000 1.181 121 A CA 1.798 53.776 52.037 -0.098 0.000 0.627 121 A CB -0.661 18.305 19.000 -0.058 0.000 0.818 121 A HN 0.678 nan 8.150 nan 0.000 0.445 122 L N -0.258 120.892 121.223 -0.122 0.000 2.012 122 L HA -0.128 4.212 4.340 0.001 0.000 0.210 122 L C 2.674 179.295 176.870 -0.415 0.000 1.073 122 L CA 2.353 57.095 54.840 -0.163 0.000 0.748 122 L CB -0.788 41.248 42.059 -0.039 0.000 0.891 122 L HN 0.357 nan 8.230 nan 0.000 0.431 123 A N -1.306 121.161 122.820 -0.589 0.000 1.929 123 A HA -0.137 4.183 4.320 0.001 0.000 0.216 123 A C 2.250 179.540 177.584 -0.491 0.000 1.176 123 A CA 1.621 53.120 52.037 -0.896 0.000 0.628 123 A CB -0.295 18.383 19.000 -0.538 0.000 0.816 123 A HN 0.481 nan 8.150 nan 0.000 0.444 124 K N -0.282 119.849 120.400 -0.448 0.000 2.353 124 K HA 0.082 4.402 4.320 0.001 0.000 0.195 124 K C -0.708 175.699 176.600 -0.322 0.000 1.031 124 K CA -0.243 55.724 56.287 -0.533 0.000 1.079 124 K CB 0.271 32.447 32.500 -0.540 0.000 0.857 124 K HN 0.282 nan 8.250 nan 0.000 0.535 125 D N 1.916 122.172 120.400 -0.239 0.000 2.493 125 D HA -0.045 4.595 4.640 0.001 0.000 0.240 125 D C -0.009 176.201 176.300 -0.151 0.000 1.142 125 D CA 0.816 54.717 54.000 -0.164 0.000 0.872 125 D CB 1.146 41.871 40.800 -0.124 0.000 1.173 125 D HN -0.090 nan 8.370 nan 0.000 0.467 126 T N 0.485 114.964 114.554 -0.125 0.000 2.918 126 T HA 0.620 4.971 4.350 0.001 0.000 0.283 126 T C 0.119 174.770 174.700 -0.082 0.000 1.001 126 T CA 0.468 62.504 62.100 -0.108 0.000 1.041 126 T CB 0.743 69.550 68.868 -0.101 0.000 1.028 126 T HN 0.599 nan 8.240 nan 0.000 0.511 127 G N 0.621 109.379 108.800 -0.071 0.000 2.440 127 G HA2 0.363 4.323 3.960 0.001 0.000 0.684 127 G HA3 0.363 4.323 3.960 0.001 0.000 0.684 127 G C 0.465 175.337 174.900 -0.045 0.000 1.309 127 G CA -0.155 44.913 45.100 -0.052 0.000 0.931 127 G HN 1.026 nan 8.290 nan 0.000 0.612 128 A N -0.507 122.293 122.820 -0.033 0.000 1.897 128 A HA 0.227 4.548 4.320 0.001 0.000 0.215 128 A C 2.072 179.645 177.584 -0.019 0.000 1.181 128 A CA 2.445 54.467 52.037 -0.024 0.000 0.620 128 A CB -0.404 18.586 19.000 -0.017 0.000 0.821 128 A HN 1.109 nan 8.150 nan 0.000 0.443 129 E N 0.421 120.610 120.200 -0.019 0.000 2.072 129 E HA -0.032 4.319 4.350 0.001 0.000 0.191 129 E C 2.004 178.595 176.600 -0.015 0.000 0.985 129 E CA 1.490 57.882 56.400 -0.013 0.000 0.801 129 E CB -0.468 29.225 29.700 -0.012 0.000 0.750 129 E HN 0.442 nan 8.360 nan 0.000 0.452 130 A N 0.428 123.231 122.820 -0.029 0.000 1.933 130 A HA -0.207 4.113 4.320 0.001 0.000 0.218 130 A C 2.173 179.737 177.584 -0.032 0.000 1.175 130 A CA 1.908 53.921 52.037 -0.040 0.000 0.628 130 A CB -0.661 18.298 19.000 -0.067 0.000 0.814 130 A HN 0.311 nan 8.150 nan 0.000 0.444 131 E N 0.196 120.377 120.200 -0.031 0.000 2.072 131 E HA -0.031 4.319 4.350 0.001 0.000 0.191 131 E C 2.007 178.612 176.600 0.007 0.000 0.985 131 E CA 1.485 57.873 56.400 -0.020 0.000 0.801 131 E CB -0.443 29.239 29.700 -0.030 0.000 0.750 131 E HN 0.466 nan 8.360 nan 0.000 0.452 132 A N 0.768 123.593 122.820 0.007 0.000 1.972 132 A HA -0.188 4.132 4.320 0.001 0.000 0.219 132 A C 2.009 179.612 177.584 0.033 0.000 1.169 132 A CA 1.613 53.660 52.037 0.018 0.000 0.635 132 A CB -0.391 18.616 19.000 0.012 0.000 0.810 132 A HN 0.174 nan 8.150 nan 0.000 0.446 133 K N -0.539 119.881 120.400 0.033 0.000 2.057 133 K HA -0.113 4.207 4.320 0.001 0.000 0.207 133 K C 2.290 178.944 176.600 0.091 0.000 1.049 133 K CA 1.378 57.696 56.287 0.052 0.000 0.931 133 K CB -0.200 32.323 32.500 0.040 0.000 0.714 133 K HN 0.408 nan 8.250 nan 0.000 0.440 134 R N 0.794 121.356 120.500 0.104 0.000 2.081 134 R HA -0.062 4.279 4.340 0.001 0.000 0.235 134 R C 1.954 178.334 176.300 0.133 0.000 1.131 134 R CA 1.186 57.400 56.100 0.190 0.000 0.960 134 R CB -0.339 30.076 30.300 0.192 0.000 0.856 134 R HN 0.207 nan 8.270 nan 0.000 0.436 135 N N 1.037 119.787 118.700 0.082 0.000 2.272 135 N HA -0.171 4.569 4.740 0.001 0.000 0.185 135 N C 1.314 176.860 175.510 0.060 0.000 1.014 135 N CA 1.225 54.311 53.050 0.060 0.000 0.870 135 N CB -0.079 38.433 38.487 0.041 0.000 0.975 135 N HN 0.430 nan 8.380 nan 0.000 0.433 136 E N -0.029 120.211 120.200 0.067 0.000 2.299 136 E HA 0.049 4.399 4.350 0.001 0.000 0.193 136 E C 0.409 177.057 176.600 0.080 0.000 0.998 136 E CA 0.100 56.539 56.400 0.065 0.000 0.851 136 E CB 0.248 29.983 29.700 0.059 0.000 0.795 136 E HN 0.305 nan 8.360 nan 0.000 0.492 137 L N 0.678 121.957 121.223 0.094 0.000 2.468 137 L HA 0.117 4.457 4.340 0.001 0.000 0.254 137 L C 0.353 177.289 176.870 0.111 0.000 1.171 137 L CA -0.869 54.033 54.840 0.104 0.000 0.809 137 L CB -0.002 42.121 42.059 0.107 0.000 1.155 137 L HN 0.051 nan 8.230 nan 0.000 0.473 138 Y N 0.860 121.155 120.300 -0.008 0.000 2.713 138 Y HA -0.065 4.485 4.550 0.000 0.000 0.341 138 Y C 1.417 177.290 175.900 -0.045 0.000 1.167 138 Y CA -0.387 57.704 58.100 -0.015 0.000 1.503 138 Y CB 0.434 38.889 38.460 -0.008 0.000 1.199 138 Y HN 0.641 nan 8.280 nan 0.000 0.525 139 T N 2.535 116.869 114.554 -0.367 0.000 3.148 139 T HA 0.435 4.785 4.350 0.001 0.000 0.253 139 T C 0.844 175.185 174.700 -0.599 0.000 1.134 139 T CA 0.339 62.212 62.100 -0.380 0.000 1.051 139 T CB -0.913 67.850 68.868 -0.175 0.000 0.959 139 T HN 1.398 nan 8.240 nan 0.000 0.525 140 G N 2.160 110.179 108.800 -1.302 0.000 2.712 140 G HA2 0.046 4.006 3.960 0.001 0.000 0.683 140 G HA3 0.046 4.006 3.960 0.001 0.000 0.683 140 G C -2.882 171.753 174.900 -0.441 0.000 1.320 140 G CA -0.672 43.835 45.100 -0.988 0.000 0.847 140 G HN 0.431 nan 8.290 nan 0.000 0.553 141 P HA 0.433 nan 4.420 nan 0.000 0.274 141 P C 0.208 177.506 177.300 -0.002 0.000 1.256 141 P CA -0.458 62.664 63.100 0.036 0.000 0.795 141 P CB 0.548 32.298 31.700 0.084 0.000 1.038 142 L N 1.351 122.595 121.223 0.035 0.000 2.369 142 L HA 0.042 4.382 4.340 0.001 0.000 0.279 142 L C 2.053 178.951 176.870 0.048 0.000 1.108 142 L CA -0.518 54.348 54.840 0.044 0.000 0.852 142 L CB 0.822 42.928 42.059 0.079 0.000 1.169 142 L HN 0.225 nan 8.230 nan 0.000 0.452 143 V N 0.168 120.103 119.914 0.034 0.000 2.469 143 V HA -0.297 3.824 4.120 0.001 0.000 0.251 143 V C 2.192 178.315 176.094 0.048 0.000 1.064 143 V CA 1.845 64.159 62.300 0.024 0.000 1.066 143 V CB -1.010 30.817 31.823 0.006 0.000 0.667 143 V HN 1.000 nan 8.190 nan 0.000 0.461 144 H N 1.074 120.145 119.070 0.001 0.000 2.489 144 H HA -0.071 4.486 4.556 0.001 0.000 0.293 144 H C 1.930 177.269 175.328 0.018 0.000 1.066 144 H CA 1.993 58.047 56.048 0.010 0.000 1.305 144 H CB 0.123 29.890 29.762 0.008 0.000 1.386 144 H HN 0.635 nan 8.280 nan 0.000 0.551 145 E N 0.281 120.432 120.200 -0.081 0.000 2.474 145 E HA 0.156 4.506 4.350 0.001 0.000 0.194 145 E C 0.258 176.813 176.600 -0.074 0.000 1.041 145 E CA -0.318 56.018 56.400 -0.107 0.000 0.874 145 E CB 0.506 30.218 29.700 0.020 0.000 0.914 145 E HN 0.380 nan 8.360 nan 0.000 0.498 146 L N 1.766 122.958 121.223 -0.051 0.000 2.395 146 L HA 0.119 4.459 4.340 0.001 0.000 0.269 146 L C 0.289 177.143 176.870 -0.027 0.000 1.133 146 L CA -0.630 54.194 54.840 -0.027 0.000 0.812 146 L CB 0.546 42.595 42.059 -0.016 0.000 1.125 146 L HN -0.055 nan 8.230 nan 0.000 0.452 147 D N 0.168 120.565 120.400 -0.006 0.000 2.400 147 D HA -0.076 4.564 4.640 0.001 0.000 0.238 147 D C 0.539 176.868 176.300 0.048 0.000 1.157 147 D CA 0.114 54.129 54.000 0.025 0.000 0.889 147 D CB 0.607 41.424 40.800 0.027 0.000 1.199 147 D HN 0.375 nan 8.370 nan 0.000 0.436 148 Y N 1.793 122.076 120.300 -0.028 0.000 2.165 148 Y HA -0.253 4.297 4.550 0.000 0.000 0.286 148 Y C 1.520 177.414 175.900 -0.010 0.000 1.155 148 Y CA 1.792 59.881 58.100 -0.019 0.000 1.164 148 Y CB 0.180 38.630 38.460 -0.017 0.000 0.978 148 Y HN 0.329 nan 8.280 nan 0.000 0.513 149 D N 0.159 120.576 120.400 0.028 0.000 2.097 149 D HA -0.182 4.458 4.640 0.001 0.000 0.195 149 D C 2.175 178.406 176.300 -0.116 0.000 0.989 149 D CA 1.455 55.425 54.000 -0.050 0.000 0.827 149 D CB -0.671 40.160 40.800 0.051 0.000 0.966 149 D HN 0.410 nan 8.370 nan 0.000 0.456 150 L N 0.788 121.969 121.223 -0.070 0.000 2.017 150 L HA -0.068 4.273 4.340 0.001 0.000 0.208 150 L C 2.236 179.049 176.870 -0.096 0.000 1.073 150 L CA 1.360 56.162 54.840 -0.064 0.000 0.745 150 L CB -0.699 41.340 42.059 -0.034 0.000 0.894 150 L HN 0.004 nan 8.230 nan 0.000 0.432 151 L N -0.473 120.678 121.223 -0.120 0.000 2.093 151 L HA -0.218 4.122 4.340 0.001 0.000 0.208 151 L C 2.268 179.034 176.870 -0.173 0.000 1.085 151 L CA 1.629 56.396 54.840 -0.122 0.000 0.755 151 L CB -0.397 41.601 42.059 -0.102 0.000 0.904 151 L HN 0.454 nan 8.230 nan 0.000 0.435 152 N N -1.101 117.409 118.700 -0.316 0.000 2.223 152 N HA -0.197 4.544 4.740 0.001 0.000 0.185 152 N C 1.773 177.181 175.510 -0.170 0.000 1.016 152 N CA 1.624 54.465 53.050 -0.349 0.000 0.863 152 N CB -0.266 37.803 38.487 -0.696 0.000 0.983 152 N HN 0.385 nan 8.380 nan 0.000 0.429 153 C N -1.198 118.026 119.300 -0.128 0.000 2.446 153 C HA 0.098 4.558 4.460 0.001 0.000 0.279 153 C C 2.584 177.576 174.990 0.003 0.000 1.366 153 C CA 0.135 59.126 59.018 -0.046 0.000 1.763 153 C CB -0.850 26.867 27.740 -0.039 0.000 1.929 153 C HN 0.283 nan 8.230 nan 0.000 0.509 154 V N 0.621 120.518 119.914 -0.028 0.000 2.358 154 V HA -0.230 3.890 4.120 0.001 0.000 0.246 154 V C 2.524 178.669 176.094 0.085 0.000 1.047 154 V CA 1.556 63.864 62.300 0.012 0.000 1.035 154 V CB -0.550 31.251 31.823 -0.037 0.000 0.658 154 V HN 0.445 nan 8.190 nan 0.000 0.452 155 M N -0.123 119.484 119.600 0.012 0.000 2.108 155 M HA -0.158 4.322 4.480 0.001 0.000 0.261 155 M C 2.287 178.601 176.300 0.024 0.000 1.066 155 M CA 2.027 57.330 55.300 0.004 0.000 1.107 155 M CB -1.685 30.892 32.600 -0.037 0.000 1.356 155 M HN 0.389 nan 8.290 nan 0.000 0.406 156 T N -0.335 114.238 114.554 0.031 0.000 2.708 156 T HA -0.192 4.159 4.350 0.001 0.000 0.266 156 T C 1.687 176.429 174.700 0.070 0.000 1.037 156 T CA 1.452 63.574 62.100 0.037 0.000 1.146 156 T CB -0.577 68.313 68.868 0.036 0.000 0.865 156 T HN 0.418 nan 8.240 nan 0.000 0.435 157 Y N 1.611 121.900 120.300 -0.019 0.000 2.165 157 Y HA -0.120 4.430 4.550 0.001 0.000 0.286 157 Y C 1.946 177.827 175.900 -0.031 0.000 1.155 157 Y CA 1.205 59.302 58.100 -0.006 0.000 1.164 157 Y CB -0.464 38.004 38.460 0.014 0.000 0.978 157 Y HN 0.137 nan 8.280 nan 0.000 0.513 158 L N 0.068 121.322 121.223 0.052 0.000 2.072 158 L HA -0.160 4.180 4.340 0.001 0.000 0.205 158 L C 2.604 179.403 176.870 -0.118 0.000 1.079 158 L CA 1.730 56.532 54.840 -0.062 0.000 0.752 158 L CB -0.578 41.497 42.059 0.027 0.000 0.906 158 L HN 0.298 nan 8.230 nan 0.000 0.436 159 E N 0.747 120.905 120.200 -0.070 0.000 2.085 159 E HA -0.309 4.041 4.350 0.001 0.000 0.194 159 E C 2.211 178.748 176.600 -0.105 0.000 0.994 159 E CA 1.424 57.784 56.400 -0.067 0.000 0.801 159 E CB 0.044 29.723 29.700 -0.035 0.000 0.743 159 E HN 0.258 nan 8.360 nan 0.000 0.453 160 K N 0.398 120.715 120.400 -0.139 0.000 2.152 160 K HA -0.160 4.160 4.320 0.001 0.000 0.206 160 K C 1.757 178.121 176.600 -0.393 0.000 1.048 160 K CA 1.253 57.437 56.287 -0.172 0.000 0.933 160 K CB 0.024 32.456 32.500 -0.114 0.000 0.721 160 K HN 0.033 nan 8.250 nan 0.000 0.447 161 R N -1.149 119.025 120.500 -0.543 0.000 2.320 161 R HA 0.063 4.403 4.340 0.001 0.000 0.211 161 R C 0.884 177.009 176.300 -0.292 0.000 0.931 161 R CA 0.496 56.105 56.100 -0.818 0.000 1.071 161 R CB 0.527 30.374 30.300 -0.755 0.000 1.025 161 R HN 0.504 nan 8.270 nan 0.000 0.495 162 G N 0.087 108.836 108.800 -0.085 0.000 2.194 162 G HA2 -0.241 3.720 3.960 0.001 0.000 0.236 162 G HA3 -0.241 3.720 3.960 0.001 0.000 0.236 162 G C 0.162 175.151 174.900 0.149 0.000 0.987 162 G CA -0.171 45.041 45.100 0.185 0.000 0.635 162 G HN 0.138 nan 8.290 nan 0.000 0.520 163 V N 3.020 122.959 119.914 0.043 0.000 2.287 163 V HA 0.515 4.635 4.120 0.001 0.000 0.246 163 V C 0.296 176.348 176.094 -0.069 0.000 1.165 163 V CA 0.633 62.899 62.300 -0.057 0.000 1.088 163 V CB 0.011 31.802 31.823 -0.053 0.000 1.242 163 V HN 0.655 nan 8.190 nan 0.000 0.497 164 D N 1.175 121.526 120.400 -0.081 0.000 2.812 164 D HA 0.249 4.889 4.640 0.001 0.000 0.318 164 D C 0.677 176.931 176.300 -0.077 0.000 1.234 164 D CA -0.816 53.145 54.000 -0.064 0.000 0.989 164 D CB 0.855 41.632 40.800 -0.039 0.000 1.442 164 D HN 0.069 nan 8.370 nan 0.000 0.537 165 E N -0.650 119.516 120.200 -0.057 0.000 2.118 165 E HA -0.154 4.196 4.350 0.001 0.000 0.195 165 E C 1.414 177.979 176.600 -0.060 0.000 0.992 165 E CA 0.886 57.252 56.400 -0.057 0.000 0.804 165 E CB 0.030 29.707 29.700 -0.038 0.000 0.741 165 E HN 0.246 nan 8.360 nan 0.000 0.458 166 K N 0.546 120.917 120.400 -0.048 0.000 2.147 166 K HA -0.132 4.189 4.320 0.001 0.000 0.205 166 K C 2.153 178.716 176.600 -0.062 0.000 1.049 166 K CA 0.589 56.852 56.287 -0.039 0.000 0.936 166 K CB -0.350 32.137 32.500 -0.022 0.000 0.722 166 K HN 0.131 nan 8.250 nan 0.000 0.446 167 L N 0.601 121.754 121.223 -0.116 0.000 2.072 167 L HA -0.002 4.338 4.340 0.001 0.000 0.205 167 L C 2.127 178.899 176.870 -0.163 0.000 1.079 167 L CA 1.845 56.563 54.840 -0.203 0.000 0.752 167 L CB -0.866 40.995 42.059 -0.331 0.000 0.906 167 L HN 0.204 nan 8.230 nan 0.000 0.436 168 G N -1.302 107.402 108.800 -0.161 0.000 2.422 168 G HA2 -0.298 3.662 3.960 0.001 0.000 0.218 168 G HA3 -0.298 3.662 3.960 0.001 0.000 0.218 168 G C 1.495 176.276 174.900 -0.199 0.000 1.146 168 G CA 0.753 45.740 45.100 -0.188 0.000 0.769 168 G HN 0.523 nan 8.290 nan 0.000 0.547 169 E N -0.407 119.717 120.200 -0.126 0.000 2.106 169 E HA -0.129 4.221 4.350 0.001 0.000 0.192 169 E C 2.044 178.574 176.600 -0.117 0.000 0.984 169 E CA 0.589 56.922 56.400 -0.111 0.000 0.806 169 E CB -0.249 29.423 29.700 -0.047 0.000 0.750 169 E HN 0.410 nan 8.360 nan 0.000 0.458 170 F N 0.967 120.790 119.950 -0.212 0.000 2.126 170 F HA -0.209 4.319 4.527 0.001 0.000 0.299 170 F C 1.974 177.600 175.800 -0.290 0.000 1.096 170 F CA 1.348 59.221 58.000 -0.212 0.000 1.255 170 F CB -0.335 38.522 39.000 -0.239 0.000 0.997 170 F HN -0.129 nan 8.300 nan 0.000 0.479 171 V N -0.243 119.394 119.914 -0.462 0.000 2.343 171 V HA -0.274 3.846 4.120 0.001 0.000 0.247 171 V C 2.386 178.065 176.094 -0.691 0.000 1.051 171 V CA 1.639 63.484 62.300 -0.759 0.000 1.036 171 V CB -0.656 30.741 31.823 -0.710 0.000 0.654 171 V HN 0.311 nan 8.190 nan 0.000 0.451 172 V N -0.406 119.105 119.914 -0.672 0.000 2.358 172 V HA -0.205 3.916 4.120 0.001 0.000 0.246 172 V C 2.236 177.885 176.094 -0.742 0.000 1.047 172 V CA 1.756 63.499 62.300 -0.927 0.000 1.035 172 V CB -0.425 30.953 31.823 -0.741 0.000 0.658 172 V HN 0.432 nan 8.190 nan 0.000 0.452 173 L N -1.686 119.306 121.223 -0.385 0.000 2.109 173 L HA -0.149 4.191 4.340 0.001 0.000 0.207 173 L C 2.423 179.202 176.870 -0.152 0.000 1.086 173 L CA 1.614 56.381 54.840 -0.123 0.000 0.760 173 L CB -0.495 41.514 42.059 -0.082 0.000 0.910 173 L HN 0.361 nan 8.230 nan 0.000 0.437 174 Y N 0.116 120.099 120.300 -0.528 0.000 2.263 174 Y HA -0.214 4.336 4.550 0.000 0.000 0.292 174 Y C 2.806 178.614 175.900 -0.154 0.000 1.130 174 Y CA 1.572 59.400 58.100 -0.452 0.000 1.179 174 Y CB 0.081 37.973 38.460 -0.947 0.000 0.998 174 Y HN 0.054 nan 8.280 nan 0.000 0.532 175 S N -0.028 115.599 115.700 -0.122 0.000 2.368 175 S HA -0.160 4.311 4.470 0.001 0.000 0.225 175 S C 1.690 176.271 174.600 -0.032 0.000 1.030 175 S CA 1.423 59.587 58.200 -0.060 0.000 0.999 175 S CB -0.580 62.553 63.200 -0.113 0.000 0.844 175 S HN 0.393 nan 8.310 nan 0.000 0.459 176 F N 0.328 120.279 119.950 0.002 0.000 2.102 176 F HA -0.079 4.449 4.527 0.000 0.000 0.298 176 F C 2.091 177.884 175.800 -0.012 0.000 1.105 176 F CA 0.378 58.376 58.000 -0.003 0.000 1.239 176 F CB -1.215 37.780 39.000 -0.009 0.000 0.991 176 F HN 0.350 nan 8.300 nan 0.000 0.474 177 W N 1.074 122.367 121.300 -0.011 0.000 2.333 177 W HA -0.190 4.470 4.660 0.001 0.000 0.316 177 W C 2.442 178.870 176.519 -0.151 0.000 1.215 177 W CA 2.611 59.878 57.345 -0.130 0.000 1.278 177 W CB -0.739 28.548 29.460 -0.289 0.000 1.154 177 W HN -0.030 nan 8.180 nan 0.000 0.486 178 A N 0.032 122.667 122.820 -0.308 0.000 1.972 178 A HA -0.242 4.078 4.320 0.001 0.000 0.219 178 A C 1.832 179.259 177.584 -0.261 0.000 1.169 178 A CA 2.162 53.912 52.037 -0.478 0.000 0.635 178 A CB -0.993 17.925 19.000 -0.136 0.000 0.810 178 A HN 0.472 nan 8.150 nan 0.000 0.446 179 E N -0.274 119.861 120.200 -0.107 0.000 2.152 179 E HA -0.210 4.140 4.350 0.001 0.000 0.192 179 E C 2.040 178.608 176.600 -0.054 0.000 0.983 179 E CA 1.592 57.966 56.400 -0.043 0.000 0.818 179 E CB -0.281 29.430 29.700 0.017 0.000 0.758 179 E HN 0.558 nan 8.360 nan 0.000 0.467 180 Q N -0.048 119.692 119.800 -0.100 0.000 2.119 180 Q HA -0.141 4.199 4.340 0.001 0.000 0.201 180 Q C 1.989 177.924 176.000 -0.108 0.000 0.972 180 Q CA 1.733 57.500 55.803 -0.060 0.000 0.847 180 Q CB -0.129 28.554 28.738 -0.091 0.000 0.903 180 Q HN 0.280 nan 8.270 nan 0.000 0.433 181 Q N 0.183 119.792 119.800 -0.318 0.000 2.079 181 Q HA -0.114 4.226 4.340 0.001 0.000 0.200 181 Q C 1.549 177.469 176.000 -0.132 0.000 0.974 181 Q CA 1.479 57.092 55.803 -0.317 0.000 0.840 181 Q CB -0.188 28.191 28.738 -0.598 0.000 0.898 181 Q HN 0.512 nan 8.270 nan 0.000 0.430 182 D N -0.338 120.013 120.400 -0.082 0.000 2.183 182 D HA -0.124 4.517 4.640 0.001 0.000 0.203 182 D C 1.760 178.131 176.300 0.117 0.000 0.969 182 D CA 0.597 54.609 54.000 0.021 0.000 0.842 182 D CB -0.185 40.631 40.800 0.027 0.000 0.957 182 D HN 0.217 nan 8.370 nan 0.000 0.484 183 Y N 2.124 122.401 120.300 -0.040 0.000 2.181 183 Y HA -0.133 4.417 4.550 0.001 0.000 0.288 183 Y C 1.954 177.928 175.900 0.123 0.000 1.146 183 Y CA 1.424 59.521 58.100 -0.005 0.000 1.164 183 Y CB -0.179 38.232 38.460 -0.083 0.000 0.982 183 Y HN -0.041 nan 8.280 nan 0.000 0.515 184 E N -0.228 119.921 120.200 -0.085 0.000 2.106 184 E HA -0.156 4.194 4.350 0.001 0.000 0.192 184 E C 2.325 178.881 176.600 -0.075 0.000 0.984 184 E CA 0.969 57.271 56.400 -0.163 0.000 0.806 184 E CB -0.280 29.362 29.700 -0.097 0.000 0.750 184 E HN 0.535 nan 8.360 nan 0.000 0.458 185 A N 0.531 123.350 122.820 -0.003 0.000 1.969 185 A HA -0.163 4.158 4.320 0.001 0.000 0.218 185 A C 1.800 179.427 177.584 0.071 0.000 1.169 185 A CA 0.875 52.927 52.037 0.024 0.000 0.635 185 A CB -0.811 18.210 19.000 0.034 0.000 0.810 185 A HN 0.520 nan 8.150 nan 0.000 0.445 186 W N 0.486 121.735 121.300 -0.085 0.000 2.388 186 W HA -0.074 4.586 4.660 0.001 0.000 0.294 186 W C 1.594 178.050 176.519 -0.105 0.000 1.212 186 W CA 1.557 58.864 57.345 -0.063 0.000 1.271 186 W CB -0.104 29.360 29.460 0.006 0.000 1.126 186 W HN 0.238 nan 8.180 nan 0.000 0.535 187 L N -0.179 121.062 121.223 0.030 0.000 2.027 187 L HA -0.213 4.127 4.340 0.001 0.000 0.206 187 L C 2.484 179.247 176.870 -0.178 0.000 1.074 187 L CA 1.850 56.602 54.840 -0.146 0.000 0.745 187 L CB -1.304 40.640 42.059 -0.191 0.000 0.898 187 L HN -0.103 nan 8.230 nan 0.000 0.433 188 T N -1.416 113.067 114.554 -0.118 0.000 2.746 188 T HA -0.185 4.166 4.350 0.001 0.000 0.267 188 T C 1.878 176.522 174.700 -0.094 0.000 1.039 188 T CA 1.915 63.963 62.100 -0.087 0.000 1.142 188 T CB -0.350 68.486 68.868 -0.054 0.000 0.866 188 T HN 0.315 nan 8.240 nan 0.000 0.444 189 T N 1.893 116.377 114.554 -0.118 0.000 2.777 189 T HA 0.029 4.379 4.350 0.001 0.000 0.266 189 T C 1.937 176.548 174.700 -0.149 0.000 1.040 189 T CA 1.053 63.089 62.100 -0.107 0.000 1.141 189 T CB -0.307 68.489 68.868 -0.120 0.000 0.868 189 T HN 0.307 nan 8.240 nan 0.000 0.444 190 M N 1.285 120.671 119.600 -0.357 0.000 2.254 190 M HA -0.065 4.415 4.480 0.001 0.000 0.265 190 M C 2.304 178.521 176.300 -0.139 0.000 1.066 190 M CA 1.249 56.320 55.300 -0.381 0.000 1.123 190 M CB -0.177 31.989 32.600 -0.723 0.000 1.388 190 M HN 0.155 nan 8.290 nan 0.000 0.425 191 N N 0.956 119.578 118.700 -0.130 0.000 2.142 191 N HA -0.235 4.505 4.740 0.001 0.000 0.186 191 N C 1.684 177.182 175.510 -0.021 0.000 1.023 191 N CA 1.506 54.518 53.050 -0.064 0.000 0.852 191 N CB -0.254 38.192 38.487 -0.068 0.000 0.998 191 N HN 0.434 nan 8.380 nan 0.000 0.424 192 K N -0.467 119.926 120.400 -0.011 0.000 2.103 192 K HA -0.166 4.154 4.320 0.001 0.000 0.207 192 K C 2.035 178.643 176.600 0.013 0.000 1.048 192 K CA 1.118 57.405 56.287 0.000 0.000 0.930 192 K CB -0.290 32.216 32.500 0.011 0.000 0.716 192 K HN 0.096 nan 8.250 nan 0.000 0.444 193 F N 0.738 120.624 119.950 -0.108 0.000 2.134 193 F HA -0.089 4.438 4.527 0.001 0.000 0.299 193 F C 2.111 177.863 175.800 -0.081 0.000 1.097 193 F CA 1.516 59.457 58.000 -0.099 0.000 1.264 193 F CB -0.185 38.737 39.000 -0.130 0.000 1.001 193 F HN 0.100 nan 8.300 nan 0.000 0.479 194 A N -1.423 121.453 122.820 0.093 0.000 2.238 194 A HA 0.168 4.489 4.320 0.001 0.000 0.208 194 A C 1.247 178.822 177.584 -0.014 0.000 1.177 194 A CA 0.437 52.492 52.037 0.030 0.000 0.804 194 A CB -0.505 18.505 19.000 0.016 0.000 0.823 194 A HN 0.240 nan 8.150 nan 0.000 0.482 195 S N 0.000 115.680 115.700 -0.033 0.000 2.498 195 S HA 0.000 4.470 4.470 0.001 0.000 0.327 195 S CA 0.000 58.174 58.200 -0.043 0.000 1.107 195 S CB 0.000 63.178 63.200 -0.037 0.000 0.593 195 S HN 0.000 nan 8.310 nan 0.000 0.517