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 2bmx_1_A DATA FIRST_RESID 2 DATA SEQUENCE PLLTIGDQFP AYQLTALIGG DLSKVDAKQP GDYFTTITSD EHPGKWRVVF DATA SEQUENCE FWPKDFTFVC PTEIAAFSKL NDEFEDRDAQ ILGVSIDSEF AHFQWRAQHN DATA SEQUENCE DLKTLPFPXL SDIKRELSQA AGVLNADGVA DRVTFIVDPN NEIQFVSATA DATA SEQUENCE GSVGRNVDEV LRVLDALQS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.298 177.300 -0.003 0.000 1.155 2 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 2 P CB 0.000 31.695 31.700 -0.009 0.000 0.726 3 L N 2.908 124.135 121.223 0.007 0.000 2.349 3 L HA 0.352 4.691 4.340 -0.002 0.000 0.275 3 L C -0.128 176.790 176.870 0.080 0.000 1.115 3 L CA -0.511 54.354 54.840 0.042 0.000 0.820 3 L CB 0.392 42.456 42.059 0.009 0.000 1.135 3 L HN 0.324 nan 8.230 nan 0.000 0.445 4 L N 4.161 125.467 121.223 0.138 0.000 2.490 4 L HA 0.210 4.549 4.340 -0.002 0.000 0.274 4 L C 0.735 177.743 176.870 0.230 0.000 1.201 4 L CA 0.825 55.756 54.840 0.151 0.000 0.869 4 L CB 0.338 42.456 42.059 0.098 0.000 1.123 4 L HN 0.841 nan 8.230 nan 0.000 0.484 5 T N 2.910 117.552 114.554 0.147 0.000 2.762 5 T HA 0.562 4.911 4.350 -0.002 0.000 0.272 5 T C 0.014 174.791 174.700 0.128 0.000 0.982 5 T CA -0.812 61.360 62.100 0.121 0.000 1.013 5 T CB 0.640 69.545 68.868 0.061 0.000 1.309 5 T HN 0.274 nan 8.240 nan 0.000 0.572 6 I N 1.848 122.478 120.570 0.101 0.000 2.741 6 I HA 0.264 4.433 4.170 -0.002 0.000 0.288 6 I C 1.612 177.779 176.117 0.083 0.000 1.192 6 I CA 1.871 63.233 61.300 0.104 0.000 1.426 6 I CB 0.420 38.477 38.000 0.095 0.000 1.367 6 I HN 0.995 nan 8.210 nan 0.000 0.563 7 G N 3.720 112.569 108.800 0.082 0.000 2.258 7 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.233 7 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.233 7 G C 0.107 175.039 174.900 0.054 0.000 1.006 7 G CA -0.289 44.846 45.100 0.058 0.000 0.620 7 G HN 0.551 nan 8.290 nan 0.000 0.511 8 D N 1.659 122.101 120.400 0.070 0.000 2.372 8 D HA 0.415 5.054 4.640 -0.002 0.000 0.243 8 D C 0.721 177.061 176.300 0.066 0.000 1.121 8 D CA 0.085 54.120 54.000 0.059 0.000 0.898 8 D CB 0.578 41.417 40.800 0.064 0.000 1.202 8 D HN 0.220 nan 8.370 nan 0.000 0.428 9 Q N 1.097 120.920 119.800 0.039 0.000 2.313 9 Q HA 0.106 4.445 4.340 -0.002 0.000 0.266 9 Q C -0.200 175.838 176.000 0.062 0.000 0.989 9 Q CA -0.153 55.676 55.803 0.045 0.000 0.890 9 Q CB 0.511 29.255 28.738 0.009 0.000 1.200 9 Q HN 0.352 nan 8.270 nan 0.000 0.396 10 F N 4.876 124.793 119.950 -0.056 0.000 2.471 10 F HA 0.184 4.710 4.527 -0.002 0.000 0.353 10 F C -1.794 173.983 175.800 -0.037 0.000 1.113 10 F CA -1.898 56.051 58.000 -0.084 0.000 1.262 10 F CB 0.390 39.352 39.000 -0.063 0.000 1.146 10 F HN 0.374 nan 8.300 nan 0.000 0.578 11 P HA 0.178 nan 4.420 nan 0.000 0.269 11 P C -1.199 176.044 177.300 -0.095 0.000 1.215 11 P CA -0.276 62.630 63.100 -0.322 0.000 0.780 11 P CB 0.393 31.849 31.700 -0.406 0.000 0.898 12 A N 2.523 125.293 122.820 -0.084 0.000 2.425 12 A HA 0.496 4.814 4.320 -0.002 0.000 0.242 12 A C -0.596 176.965 177.584 -0.039 0.000 1.077 12 A CA 0.375 52.330 52.037 -0.137 0.000 0.781 12 A CB -0.583 18.346 19.000 -0.118 0.000 1.020 12 A HN 0.624 nan 8.150 nan 0.000 0.494 13 Y N -2.205 118.090 120.300 -0.007 0.000 2.624 13 Y HA 0.681 5.230 4.550 -0.002 0.000 0.334 13 Y C -0.787 175.118 175.900 0.009 0.000 1.155 13 Y CA -1.003 57.096 58.100 -0.002 0.000 1.046 13 Y CB 1.420 39.891 38.460 0.018 0.000 1.316 13 Y HN 0.674 nan 8.280 nan 0.000 0.457 14 Q N 2.981 122.892 119.800 0.186 0.000 2.483 14 Q HA 0.653 4.991 4.340 -0.002 0.000 0.245 14 Q C -2.521 173.553 176.000 0.122 0.000 0.902 14 Q CA -0.358 55.516 55.803 0.119 0.000 0.767 14 Q CB 1.330 30.088 28.738 0.034 0.000 1.341 14 Q HN 0.914 nan 8.270 nan 0.000 0.453 15 L N 1.907 123.218 121.223 0.147 0.000 2.409 15 L HA 0.582 4.921 4.340 -0.002 0.000 0.262 15 L C -0.183 176.731 176.870 0.074 0.000 0.992 15 L CA -1.010 53.885 54.840 0.092 0.000 0.817 15 L CB 2.640 44.749 42.059 0.083 0.000 1.350 15 L HN 0.516 nan 8.230 nan 0.000 0.411 16 T N 1.632 116.204 114.554 0.029 0.000 2.919 16 T HA 0.535 4.884 4.350 -0.002 0.000 0.302 16 T C -0.066 174.680 174.700 0.077 0.000 1.031 16 T CA -0.254 61.857 62.100 0.020 0.000 1.127 16 T CB 1.182 69.998 68.868 -0.087 0.000 0.952 16 T HN 0.643 nan 8.240 nan 0.000 0.540 17 A N 2.488 125.399 122.820 0.151 0.000 2.486 17 A HA 0.682 5.001 4.320 -0.002 0.000 0.300 17 A C -0.959 176.837 177.584 0.352 0.000 1.048 17 A CA -0.824 51.350 52.037 0.227 0.000 0.696 17 A CB 1.183 20.286 19.000 0.172 0.000 1.278 17 A HN 0.746 nan 8.150 nan 0.000 0.405 18 L N 3.633 125.087 121.223 0.385 0.000 2.367 18 L HA 0.519 4.858 4.340 -0.002 0.000 0.275 18 L C 0.407 177.361 176.870 0.139 0.000 1.129 18 L CA -0.240 54.784 54.840 0.307 0.000 0.839 18 L CB 0.226 42.474 42.059 0.314 0.000 1.133 18 L HN 0.642 nan 8.230 nan 0.000 0.453 19 I N 2.096 122.715 120.570 0.083 0.000 2.892 19 I HA 0.430 4.599 4.170 -0.002 0.000 0.287 19 I C 0.879 176.991 176.117 -0.007 0.000 1.205 19 I CA -0.050 61.279 61.300 0.048 0.000 1.409 19 I CB 0.094 38.115 38.000 0.034 0.000 1.367 19 I HN 0.690 nan 8.210 nan 0.000 0.597 20 G N 2.530 111.320 108.800 -0.017 0.000 2.599 20 G HA2 0.543 4.501 3.960 -0.002 0.000 0.264 20 G HA3 0.543 4.501 3.960 -0.002 0.000 0.264 20 G C 0.097 174.948 174.900 -0.082 0.000 1.200 20 G CA -0.088 44.958 45.100 -0.090 0.000 0.896 20 G HN 1.551 nan 8.290 nan 0.000 0.536 21 G N -0.464 108.258 108.800 -0.129 0.000 2.712 21 G HA2 0.027 3.986 3.960 -0.002 0.000 0.683 21 G HA3 0.027 3.986 3.960 -0.002 0.000 0.683 21 G C -0.350 174.492 174.900 -0.097 0.000 1.320 21 G CA 0.010 45.055 45.100 -0.093 0.000 0.847 21 G HN 0.944 nan 8.290 nan 0.000 0.553 22 D N 0.036 120.391 120.400 -0.075 0.000 2.455 22 D HA 0.173 4.812 4.640 -0.002 0.000 0.265 22 D C 1.735 178.016 176.300 -0.032 0.000 1.284 22 D CA -0.269 53.691 54.000 -0.066 0.000 0.944 22 D CB 0.702 41.473 40.800 -0.047 0.000 1.121 22 D HN 0.314 nan 8.370 nan 0.000 0.525 23 L N 4.029 125.225 121.223 -0.045 0.000 2.141 23 L HA -0.088 4.250 4.340 -0.002 0.000 0.209 23 L C 2.668 179.604 176.870 0.109 0.000 1.094 23 L CA 1.865 56.728 54.840 0.037 0.000 0.763 23 L CB -1.193 40.800 42.059 -0.109 0.000 0.908 23 L HN 0.613 nan 8.230 nan 0.000 0.437 24 S N -0.474 115.243 115.700 0.028 0.000 2.474 24 S HA -0.115 4.354 4.470 -0.002 0.000 0.235 24 S C 2.122 176.747 174.600 0.042 0.000 0.997 24 S CA 1.551 59.776 58.200 0.042 0.000 0.949 24 S CB -0.497 62.704 63.200 0.002 0.000 0.766 24 S HN 0.399 nan 8.310 nan 0.000 0.517 25 K N 0.392 120.808 120.400 0.027 0.000 2.361 25 K HA 0.700 5.019 4.320 -0.002 0.000 0.196 25 K C 0.951 177.557 176.600 0.010 0.000 1.039 25 K CA 0.647 56.941 56.287 0.012 0.000 1.001 25 K CB -1.590 30.909 32.500 -0.002 0.000 0.795 25 K HN 0.911 nan 8.250 nan 0.000 0.495 26 V N 1.912 121.839 119.914 0.022 0.000 2.715 26 V HA 0.439 4.558 4.120 -0.002 0.000 0.299 26 V C 0.581 176.644 176.094 -0.051 0.000 1.054 26 V CA 0.171 62.451 62.300 -0.033 0.000 1.077 26 V CB -0.559 31.220 31.823 -0.073 0.000 0.972 26 V HN 0.649 nan 8.190 nan 0.000 0.484 27 D N 2.569 122.919 120.400 -0.083 0.000 2.223 27 D HA 0.704 5.343 4.640 -0.002 0.000 0.250 27 D C 0.653 176.867 176.300 -0.143 0.000 1.287 27 D CA 0.559 54.515 54.000 -0.074 0.000 0.977 27 D CB 0.718 41.480 40.800 -0.063 0.000 1.177 27 D HN 2.268 nan 8.370 nan 0.000 0.536 28 A N -2.493 120.268 122.820 -0.098 0.000 3.019 28 A HA 0.583 4.901 4.320 -0.002 0.000 0.202 28 A C 1.441 178.998 177.584 -0.044 0.000 0.924 28 A CA 1.030 53.006 52.037 -0.101 0.000 1.156 28 A CB -0.330 18.694 19.000 0.039 0.000 1.265 28 A HN 1.016 nan 8.150 nan 0.000 0.526 29 K N -1.025 119.341 120.400 -0.057 0.000 2.211 29 K HA 0.354 4.672 4.320 -0.002 0.000 0.203 29 K C 0.957 177.555 176.600 -0.004 0.000 1.050 29 K CA 2.366 58.640 56.287 -0.022 0.000 0.945 29 K CB -0.530 31.956 32.500 -0.024 0.000 0.732 29 K HN 1.862 nan 8.250 nan 0.000 0.451 30 Q N -1.328 118.464 119.800 -0.013 0.000 2.482 30 Q HA 0.538 4.877 4.340 -0.002 0.000 0.286 30 Q C -2.464 173.573 176.000 0.062 0.000 1.007 30 Q CA -0.664 55.158 55.803 0.032 0.000 0.801 30 Q CB 1.328 30.089 28.738 0.039 0.000 1.455 30 Q HN 0.074 nan 8.270 nan 0.000 0.398 31 P HA -0.140 nan 4.420 nan 0.000 0.216 31 P C 1.468 178.978 177.300 0.350 0.000 1.150 31 P CA 2.179 65.444 63.100 0.276 0.000 0.843 31 P CB -0.018 31.842 31.700 0.266 0.000 0.787 32 G N -0.573 108.382 108.800 0.259 0.000 2.498 32 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.219 32 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.219 32 G C 1.242 176.242 174.900 0.165 0.000 1.119 32 G CA 0.486 45.759 45.100 0.288 0.000 0.766 32 G HN 0.205 nan 8.290 nan 0.000 0.552 33 D N 0.072 120.465 120.400 -0.011 0.000 2.182 33 D HA -0.108 4.531 4.640 -0.002 0.000 0.201 33 D C 1.654 177.781 176.300 -0.289 0.000 0.986 33 D CA 0.804 54.695 54.000 -0.183 0.000 0.847 33 D CB -0.109 40.498 40.800 -0.320 0.000 0.942 33 D HN 0.528 nan 8.370 nan 0.000 0.467 34 Y N -0.919 119.263 120.300 -0.197 0.000 2.571 34 Y HA -0.013 4.536 4.550 -0.002 0.000 0.294 34 Y C 0.560 176.117 175.900 -0.571 0.000 1.141 34 Y CA 0.039 57.874 58.100 -0.442 0.000 1.308 34 Y CB 0.045 38.082 38.460 -0.704 0.000 1.002 34 Y HN -0.176 nan 8.280 nan 0.000 0.551 35 F N -1.690 118.346 119.950 0.144 0.000 2.598 35 F HA 0.635 5.161 4.527 -0.002 0.000 0.327 35 F C 0.233 176.062 175.800 0.048 0.000 1.057 35 F CA -1.262 56.787 58.000 0.082 0.000 0.957 35 F CB 1.920 40.930 39.000 0.017 0.000 1.278 35 F HN -0.495 nan 8.300 nan 0.000 0.484 36 T N -0.440 114.270 114.554 0.259 0.000 2.840 36 T HA 0.440 4.789 4.350 -0.002 0.000 0.317 36 T C -1.328 173.445 174.700 0.122 0.000 1.401 36 T CA -0.494 61.694 62.100 0.147 0.000 1.028 36 T CB 1.361 70.298 68.868 0.116 0.000 1.317 36 T HN 0.570 nan 8.240 nan 0.000 0.495 37 T N 3.207 117.812 114.554 0.085 0.000 2.837 37 T HA 0.673 5.022 4.350 -0.002 0.000 0.285 37 T C -0.332 174.418 174.700 0.084 0.000 0.984 37 T CA -0.372 61.772 62.100 0.074 0.000 1.049 37 T CB 0.216 69.113 68.868 0.049 0.000 0.947 37 T HN 0.414 nan 8.240 nan 0.000 0.472 38 I N 3.061 123.698 120.570 0.112 0.000 2.498 38 I HA 0.445 4.614 4.170 -0.002 0.000 0.290 38 I C 0.389 176.615 176.117 0.183 0.000 1.032 38 I CA -0.787 60.599 61.300 0.144 0.000 1.073 38 I CB 2.240 40.349 38.000 0.182 0.000 1.251 38 I HN 0.675 nan 8.210 nan 0.000 0.426 39 T N 0.224 114.838 114.554 0.101 0.000 2.924 39 T HA 0.237 4.586 4.350 -0.002 0.000 0.291 39 T C 0.931 175.493 174.700 -0.231 0.000 1.045 39 T CA -0.426 61.648 62.100 -0.043 0.000 1.015 39 T CB 1.767 70.587 68.868 -0.080 0.000 1.103 39 T HN 0.599 nan 8.240 nan 0.000 0.496 40 S N 0.219 115.431 115.700 -0.813 0.000 2.528 40 S HA -0.090 4.379 4.470 -0.002 0.000 0.244 40 S C 0.708 175.150 174.600 -0.262 0.000 0.982 40 S CA 0.807 58.565 58.200 -0.737 0.000 0.953 40 S CB -0.499 62.166 63.200 -0.891 0.000 0.754 40 S HN 0.763 nan 8.310 nan 0.000 0.529 41 D N 0.836 121.126 120.400 -0.184 0.000 2.349 41 D HA 0.133 4.772 4.640 -0.002 0.000 0.214 41 D C 1.457 177.710 176.300 -0.079 0.000 1.063 41 D CA 0.114 54.050 54.000 -0.106 0.000 0.847 41 D CB 0.034 40.778 40.800 -0.094 0.000 0.933 41 D HN 0.597 nan 8.370 nan 0.000 0.513 42 E N -0.037 120.118 120.200 -0.074 0.000 2.230 42 E HA -0.068 4.281 4.350 -0.002 0.000 0.192 42 E C -0.174 176.294 176.600 -0.221 0.000 0.987 42 E CA 0.484 56.812 56.400 -0.120 0.000 0.841 42 E CB 0.304 29.954 29.700 -0.082 0.000 0.783 42 E HN 0.280 nan 8.360 nan 0.000 0.481 43 H N 0.737 119.824 119.070 0.029 0.000 2.736 43 H HA 0.221 4.776 4.556 -0.002 0.000 0.271 43 H C -2.386 172.953 175.328 0.019 0.000 1.184 43 H CA -2.070 53.998 56.048 0.033 0.000 1.378 43 H CB 0.980 30.775 29.762 0.054 0.000 1.428 43 H HN 0.073 nan 8.280 nan 0.000 0.500 44 P HA 0.069 nan 4.420 nan 0.000 0.266 44 P C 1.013 178.351 177.300 0.063 0.000 1.215 44 P CA 0.790 63.916 63.100 0.043 0.000 0.763 44 P CB 0.963 32.672 31.700 0.015 0.000 0.806 45 G N 2.078 110.898 108.800 0.033 0.000 2.175 45 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.244 45 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.244 45 G C 0.132 175.071 174.900 0.065 0.000 0.982 45 G CA -0.242 44.878 45.100 0.033 0.000 0.641 45 G HN 0.532 nan 8.290 nan 0.000 0.527 46 K N -0.331 120.123 120.400 0.089 0.000 2.098 46 K HA 0.505 4.824 4.320 -0.002 0.000 0.258 46 K C -0.037 176.629 176.600 0.110 0.000 0.973 46 K CA -0.869 55.507 56.287 0.148 0.000 0.898 46 K CB 0.846 33.421 32.500 0.125 0.000 1.057 46 K HN 0.168 nan 8.250 nan 0.000 0.447 47 W N 1.352 122.669 121.300 0.028 0.000 2.202 47 W HA 0.256 4.915 4.660 -0.001 0.000 0.332 47 W C 0.603 177.130 176.519 0.014 0.000 1.263 47 W CA -0.178 57.182 57.345 0.025 0.000 1.223 47 W CB 0.430 29.910 29.460 0.033 0.000 1.128 47 W HN 0.225 nan 8.180 nan 0.000 0.573 48 R N 1.287 121.892 120.500 0.175 0.000 2.480 48 R HA 0.543 4.882 4.340 -0.002 0.000 0.306 48 R C -1.467 174.839 176.300 0.011 0.000 0.958 48 R CA -0.934 55.203 56.100 0.061 0.000 0.861 48 R CB 1.815 32.108 30.300 -0.011 0.000 1.171 48 R HN 0.189 nan 8.270 nan 0.000 0.445 49 V N 4.486 124.376 119.914 -0.040 0.000 2.328 49 V HA 0.272 4.391 4.120 -0.002 0.000 0.278 49 V C -0.243 175.659 176.094 -0.321 0.000 1.021 49 V CA -0.721 61.487 62.300 -0.153 0.000 0.838 49 V CB 1.575 33.331 31.823 -0.113 0.000 0.999 49 V HN 0.452 nan 8.190 nan 0.000 0.447 50 V N 5.990 125.706 119.914 -0.331 0.000 2.347 50 V HA 0.477 4.596 4.120 -0.002 0.000 0.280 50 V C -0.472 175.467 176.094 -0.258 0.000 1.021 50 V CA -0.417 61.722 62.300 -0.268 0.000 0.847 50 V CB 1.096 32.786 31.823 -0.221 0.000 0.990 50 V HN 0.648 nan 8.190 nan 0.000 0.444 51 F N 4.857 124.794 119.950 -0.022 0.000 2.385 51 F HA 0.593 5.119 4.527 -0.002 0.000 0.360 51 F C 0.012 175.876 175.800 0.107 0.000 1.122 51 F CA -0.449 57.651 58.000 0.167 0.000 1.090 51 F CB 0.843 39.971 39.000 0.212 0.000 1.150 51 F HN 0.301 nan 8.300 nan 0.000 0.472 52 F N 2.366 122.529 119.950 0.355 0.000 2.379 52 F HA 0.521 5.047 4.527 -0.002 0.000 0.332 52 F C -0.316 175.704 175.800 0.366 0.000 1.096 52 F CA -0.812 57.297 58.000 0.183 0.000 1.105 52 F CB 1.064 40.156 39.000 0.152 0.000 1.189 52 F HN 0.536 nan 8.300 nan 0.000 0.515 53 W N 2.547 124.063 121.300 0.360 0.000 3.083 53 W HA 0.600 5.260 4.660 -0.001 0.000 0.333 53 W C -2.807 173.847 176.519 0.223 0.000 1.217 53 W CA -2.138 55.370 57.345 0.272 0.000 1.170 53 W CB 0.151 29.757 29.460 0.244 0.000 1.437 53 W HN 0.106 nan 8.180 nan 0.000 0.557 54 P HA -0.072 nan 4.420 nan 0.000 0.213 54 P C -0.639 176.776 177.300 0.191 0.000 1.170 54 P CA 1.766 64.995 63.100 0.215 0.000 0.893 54 P CB 0.275 32.093 31.700 0.197 0.000 0.784 55 K N -0.588 120.002 120.400 0.317 0.000 2.553 55 K HA 0.240 4.559 4.320 -0.002 0.000 0.250 55 K C -1.095 175.571 176.600 0.111 0.000 0.953 55 K CA -0.748 55.657 56.287 0.196 0.000 0.800 55 K CB 1.806 34.379 32.500 0.122 0.000 1.243 55 K HN -0.177 nan 8.250 nan 0.000 0.435 56 D N 1.131 121.480 120.400 -0.084 0.000 2.362 56 D HA 0.069 4.708 4.640 -0.002 0.000 0.238 56 D C 0.388 175.989 176.300 -1.166 0.000 1.212 56 D CA 0.587 53.922 54.000 -1.108 0.000 0.902 56 D CB 0.087 40.238 40.800 -1.082 0.000 1.180 56 D HN 0.551 nan 8.370 nan 0.000 0.445 57 F N -2.727 116.165 119.950 -1.763 0.000 2.988 57 F HA -0.252 4.273 4.527 -0.002 0.000 0.287 57 F C 0.738 176.400 175.800 -0.229 0.000 0.781 57 F CA 0.520 58.087 58.000 -0.723 0.000 1.221 57 F CB -2.583 36.226 39.000 -0.319 0.000 1.392 57 F HN 0.218 nan 8.300 nan 0.000 0.425 58 T N -2.644 111.856 114.554 -0.089 0.000 2.945 58 T HA 0.571 4.920 4.350 -0.002 0.000 0.286 58 T C -0.323 174.505 174.700 0.214 0.000 1.025 58 T CA -0.820 61.345 62.100 0.109 0.000 1.039 58 T CB 1.878 70.807 68.868 0.102 0.000 1.068 58 T HN 0.157 nan 8.240 nan 0.000 0.497 59 F N 2.420 122.422 119.950 0.087 0.000 2.612 59 F HA 0.371 4.897 4.527 -0.002 0.000 0.389 59 F C -0.448 175.396 175.800 0.074 0.000 1.055 59 F CA 0.110 58.151 58.000 0.068 0.000 1.232 59 F CB 0.068 39.090 39.000 0.036 0.000 1.044 59 F HN 0.380 nan 8.300 nan 0.000 0.560 60 V N 5.758 125.307 119.914 -0.608 0.000 2.715 60 V HA 0.258 4.377 4.120 -0.002 0.000 0.310 60 V C -0.413 175.097 176.094 -0.974 0.000 1.054 60 V CA -1.244 60.727 62.300 -0.547 0.000 0.928 60 V CB 1.556 33.183 31.823 -0.327 0.000 1.007 60 V HN 0.884 nan 8.190 nan 0.000 0.437 61 C N 5.538 124.538 119.300 -0.501 0.000 2.629 61 C HA 0.196 4.655 4.460 -0.002 0.000 0.410 61 C C -0.559 174.269 174.990 -0.270 0.000 1.339 61 C CA -0.522 58.309 59.018 -0.312 0.000 1.810 61 C CB 0.204 27.922 27.740 -0.036 0.000 2.549 61 C HN 0.748 nan 8.230 nan 0.000 0.589 62 P HA -0.151 nan 4.420 nan 0.000 0.218 62 P C 1.567 178.794 177.300 -0.122 0.000 1.154 62 P CA 1.857 64.864 63.100 -0.156 0.000 0.872 62 P CB -0.067 31.580 31.700 -0.089 0.000 0.790 63 T N -1.020 113.478 114.554 -0.094 0.000 2.867 63 T HA -0.171 4.178 4.350 -0.002 0.000 0.268 63 T C 1.712 176.329 174.700 -0.138 0.000 1.057 63 T CA 1.299 63.345 62.100 -0.090 0.000 1.136 63 T CB -0.515 68.318 68.868 -0.058 0.000 0.874 63 T HN 0.361 nan 8.240 nan 0.000 0.466 64 E N 0.495 120.596 120.200 -0.166 0.000 2.047 64 E HA -0.122 4.227 4.350 -0.002 0.000 0.191 64 E C 1.972 178.396 176.600 -0.293 0.000 0.987 64 E CA 0.833 57.079 56.400 -0.257 0.000 0.799 64 E CB -0.003 29.574 29.700 -0.205 0.000 0.752 64 E HN 0.251 nan 8.360 nan 0.000 0.449 65 I N 1.597 122.078 120.570 -0.148 0.000 2.226 65 I HA -0.206 3.963 4.170 -0.002 0.000 0.245 65 I C 2.597 178.695 176.117 -0.031 0.000 1.100 65 I CA 1.319 62.600 61.300 -0.031 0.000 1.374 65 I CB -1.838 36.071 38.000 -0.151 0.000 1.057 65 I HN 0.148 nan 8.210 nan 0.000 0.413 66 A N 1.157 123.926 122.820 -0.085 0.000 1.865 66 A HA -0.203 4.116 4.320 -0.002 0.000 0.217 66 A C 2.614 180.163 177.584 -0.059 0.000 1.191 66 A CA 2.562 54.561 52.037 -0.064 0.000 0.623 66 A CB -1.075 17.884 19.000 -0.068 0.000 0.826 66 A HN 0.418 nan 8.150 nan 0.000 0.444 67 A N -0.979 121.762 122.820 -0.132 0.000 1.903 67 A HA -0.134 4.185 4.320 -0.002 0.000 0.219 67 A C 1.922 179.439 177.584 -0.112 0.000 1.191 67 A CA 1.922 53.861 52.037 -0.165 0.000 0.638 67 A CB -0.925 17.910 19.000 -0.275 0.000 0.823 67 A HN 0.483 nan 8.150 nan 0.000 0.451 68 F N 0.491 120.428 119.950 -0.022 0.000 2.120 68 F HA -0.188 4.338 4.527 -0.002 0.000 0.300 68 F C 2.902 178.720 175.800 0.031 0.000 1.095 68 F CA 1.583 59.590 58.000 0.011 0.000 1.249 68 F CB -0.911 38.101 39.000 0.019 0.000 0.995 68 F HN 0.164 nan 8.300 nan 0.000 0.480 69 S N -0.587 115.211 115.700 0.164 0.000 2.371 69 S HA -0.110 4.359 4.470 -0.002 0.000 0.224 69 S C 1.941 176.587 174.600 0.077 0.000 1.029 69 S CA 0.895 59.148 58.200 0.089 0.000 0.978 69 S CB -0.108 63.107 63.200 0.024 0.000 0.833 69 S HN 0.354 nan 8.310 nan 0.000 0.466 70 K N 0.515 120.949 120.400 0.056 0.000 2.155 70 K HA 0.079 4.398 4.320 -0.002 0.000 0.203 70 K C 0.983 177.622 176.600 0.065 0.000 1.052 70 K CA 0.686 56.996 56.287 0.038 0.000 0.948 70 K CB -0.139 32.365 32.500 0.007 0.000 0.728 70 K HN 0.202 nan 8.250 nan 0.000 0.448 71 L N 1.366 122.659 121.223 0.115 0.000 2.591 71 L HA -0.006 4.333 4.340 -0.002 0.000 0.228 71 L C 2.257 179.310 176.870 0.305 0.000 1.133 71 L CA 0.867 55.813 54.840 0.177 0.000 0.880 71 L CB -1.775 40.432 42.059 0.247 0.000 1.033 71 L HN 0.234 nan 8.230 nan 0.000 0.450 72 N N -0.214 118.630 118.700 0.240 0.000 2.106 72 N HA -0.224 4.515 4.740 -0.002 0.000 0.188 72 N C 1.612 177.239 175.510 0.195 0.000 1.029 72 N CA 1.825 55.021 53.050 0.242 0.000 0.848 72 N CB -0.547 38.033 38.487 0.154 0.000 1.007 72 N HN 0.327 nan 8.380 nan 0.000 0.423 73 D N 0.212 120.682 120.400 0.116 0.000 2.182 73 D HA -0.108 4.531 4.640 -0.002 0.000 0.201 73 D C 1.872 178.203 176.300 0.052 0.000 0.986 73 D CA 0.862 54.904 54.000 0.069 0.000 0.847 73 D CB -0.060 40.762 40.800 0.035 0.000 0.942 73 D HN 0.541 nan 8.370 nan 0.000 0.467 74 E N -0.425 119.798 120.200 0.039 0.000 2.072 74 E HA -0.109 4.240 4.350 -0.002 0.000 0.191 74 E C 2.146 178.665 176.600 -0.135 0.000 0.985 74 E CA 0.504 56.857 56.400 -0.078 0.000 0.801 74 E CB -0.340 29.270 29.700 -0.148 0.000 0.750 74 E HN 0.383 nan 8.360 nan 0.000 0.452 75 F N 1.519 121.466 119.950 -0.005 0.000 2.113 75 F HA -0.191 4.335 4.527 -0.002 0.000 0.297 75 F C 3.112 178.902 175.800 -0.016 0.000 1.103 75 F CA 1.768 59.764 58.000 -0.008 0.000 1.248 75 F CB -0.776 38.245 39.000 0.035 0.000 0.999 75 F HN 0.091 nan 8.300 nan 0.000 0.475 76 E N 0.280 120.590 120.200 0.182 0.000 2.058 76 E HA -0.254 4.095 4.350 -0.002 0.000 0.194 76 E C 1.704 178.327 176.600 0.038 0.000 0.997 76 E CA 1.844 58.296 56.400 0.087 0.000 0.801 76 E CB -1.164 28.578 29.700 0.069 0.000 0.746 76 E HN 0.378 nan 8.360 nan 0.000 0.450 77 D N -0.328 120.080 120.400 0.014 0.000 2.265 77 D HA -0.088 4.550 4.640 -0.002 0.000 0.208 77 D C 1.535 177.810 176.300 -0.042 0.000 0.977 77 D CA 0.924 54.913 54.000 -0.018 0.000 0.871 77 D CB -0.131 40.646 40.800 -0.038 0.000 0.925 77 D HN 0.410 nan 8.370 nan 0.000 0.485 78 R N 0.576 121.040 120.500 -0.060 0.000 2.515 78 R HA 0.040 4.379 4.340 -0.002 0.000 0.294 78 R C -0.385 175.880 176.300 -0.059 0.000 1.021 78 R CA -0.216 55.814 56.100 -0.117 0.000 1.081 78 R CB 0.518 30.680 30.300 -0.229 0.000 1.263 78 R HN -0.141 nan 8.270 nan 0.000 0.557 79 D N 0.532 120.948 120.400 0.027 0.000 2.708 79 D HA -0.189 4.450 4.640 -0.002 0.000 0.236 79 D C -0.811 175.589 176.300 0.166 0.000 1.146 79 D CA 1.424 55.482 54.000 0.098 0.000 0.662 79 D CB -0.853 40.043 40.800 0.160 0.000 1.059 79 D HN 0.430 nan 8.370 nan 0.000 0.428 80 A N 0.639 123.542 122.820 0.138 0.000 2.318 80 A HA 0.590 4.909 4.320 -0.002 0.000 0.317 80 A C -0.004 177.660 177.584 0.133 0.000 1.159 80 A CA -0.659 51.501 52.037 0.205 0.000 0.799 80 A CB 1.642 20.806 19.000 0.273 0.000 1.194 80 A HN 0.002 nan 8.150 nan 0.000 0.479 81 Q N 2.767 122.614 119.800 0.078 0.000 2.340 81 Q HA 0.552 4.891 4.340 -0.002 0.000 0.259 81 Q C -1.075 174.907 176.000 -0.030 0.000 0.964 81 Q CA -0.039 55.765 55.803 0.002 0.000 0.900 81 Q CB 0.282 29.009 28.738 -0.018 0.000 1.228 81 Q HN 0.632 nan 8.270 nan 0.000 0.449 82 I N 4.333 124.829 120.570 -0.124 0.000 2.529 82 I HA 0.162 4.331 4.170 -0.002 0.000 0.284 82 I C -0.587 175.383 176.117 -0.244 0.000 1.082 82 I CA -0.423 60.691 61.300 -0.310 0.000 1.406 82 I CB 0.491 38.084 38.000 -0.677 0.000 1.405 82 I HN 0.434 nan 8.210 nan 0.000 0.548 83 L N 5.607 126.692 121.223 -0.230 0.000 2.436 83 L HA 0.588 4.927 4.340 -0.002 0.000 0.268 83 L C 0.211 177.047 176.870 -0.055 0.000 0.974 83 L CA -0.299 54.492 54.840 -0.082 0.000 0.826 83 L CB 1.571 43.582 42.059 -0.081 0.000 1.291 83 L HN 0.620 nan 8.230 nan 0.000 0.406 84 G N 2.107 111.009 108.800 0.169 0.000 2.389 84 G HA2 0.653 4.612 3.960 -0.002 0.000 0.328 84 G HA3 0.653 4.612 3.960 -0.002 0.000 0.328 84 G C -1.320 173.485 174.900 -0.159 0.000 1.133 84 G CA -0.389 44.895 45.100 0.307 0.000 0.891 84 G HN 0.322 nan 8.290 nan 0.000 0.485 85 V N 1.003 120.540 119.914 -0.628 0.000 2.623 85 V HA 0.718 4.837 4.120 -0.002 0.000 0.304 85 V C 0.000 175.456 176.094 -1.063 0.000 1.054 85 V CA -0.628 61.213 62.300 -0.765 0.000 0.882 85 V CB 1.231 32.466 31.823 -0.979 0.000 1.002 85 V HN 1.175 nan 8.190 nan 0.000 0.424 86 S N 4.040 119.297 115.700 -0.738 0.000 2.732 86 S HA 0.666 5.135 4.470 -0.002 0.000 0.293 86 S C 0.455 174.966 174.600 -0.148 0.000 1.159 86 S CA -0.380 57.499 58.200 -0.535 0.000 0.847 86 S CB 1.855 64.602 63.200 -0.755 0.000 1.169 86 S HN 0.935 nan 8.310 nan 0.000 0.501 87 I N -1.526 118.998 120.570 -0.077 0.000 3.793 87 I HA 0.338 4.507 4.170 -0.002 0.000 0.315 87 I C -0.160 175.930 176.117 -0.045 0.000 1.275 87 I CA -0.331 60.949 61.300 -0.033 0.000 1.214 87 I CB -0.423 37.575 38.000 -0.003 0.000 1.018 87 I HN 0.393 nan 8.210 nan 0.000 0.439 88 D N 2.953 123.322 120.400 -0.051 0.000 2.378 88 D HA 0.034 4.673 4.640 -0.002 0.000 0.238 88 D C 0.558 176.713 176.300 -0.243 0.000 1.180 88 D CA 0.561 54.508 54.000 -0.088 0.000 0.895 88 D CB 1.069 41.854 40.800 -0.025 0.000 1.192 88 D HN 0.439 nan 8.370 nan 0.000 0.438 89 S N 0.332 115.935 115.700 -0.162 0.000 2.614 89 S HA -0.021 4.447 4.470 -0.002 0.000 0.265 89 S C 1.325 175.711 174.600 -0.356 0.000 1.303 89 S CA -0.605 57.484 58.200 -0.186 0.000 1.000 89 S CB 1.468 64.664 63.200 -0.006 0.000 0.935 89 S HN 0.549 nan 8.310 nan 0.000 0.551 90 E N 1.318 121.283 120.200 -0.391 0.000 2.153 90 E HA -0.205 4.144 4.350 -0.002 0.000 0.194 90 E C 1.325 177.874 176.600 -0.084 0.000 0.988 90 E CA 1.322 57.531 56.400 -0.319 0.000 0.811 90 E CB -0.693 28.656 29.700 -0.585 0.000 0.746 90 E HN 0.736 nan 8.360 nan 0.000 0.466 91 F N 1.909 121.891 119.950 0.053 0.000 2.234 91 F HA 0.103 4.629 4.527 -0.002 0.000 0.299 91 F C 2.778 178.785 175.800 0.346 0.000 1.087 91 F CA 0.872 59.010 58.000 0.230 0.000 1.340 91 F CB -0.787 38.257 39.000 0.073 0.000 1.031 91 F HN 0.135 nan 8.300 nan 0.000 0.500 92 A N -0.303 122.761 122.820 0.406 0.000 1.873 92 A HA -0.188 4.131 4.320 -0.002 0.000 0.215 92 A C 2.046 179.916 177.584 0.475 0.000 1.186 92 A CA 1.683 54.008 52.037 0.481 0.000 0.616 92 A CB -0.958 18.250 19.000 0.346 0.000 0.823 92 A HN 0.334 nan 8.150 nan 0.000 0.442 93 H N -1.285 117.991 119.070 0.343 0.000 2.289 93 H HA -0.163 4.392 4.556 -0.002 0.000 0.296 93 H C 1.875 177.393 175.328 0.317 0.000 1.091 93 H CA 1.581 57.829 56.048 0.333 0.000 1.274 93 H CB -1.044 28.903 29.762 0.308 0.000 1.364 93 H HN 0.591 nan 8.280 nan 0.000 0.490 94 F N 1.707 121.890 119.950 0.388 0.000 2.065 94 F HA -0.287 4.239 4.527 -0.002 0.000 0.298 94 F C 2.613 178.522 175.800 0.182 0.000 1.112 94 F CA 1.890 60.017 58.000 0.212 0.000 1.212 94 F CB -0.150 39.011 39.000 0.268 0.000 0.975 94 F HN 0.041 nan 8.300 nan 0.000 0.476 95 Q N -0.192 119.890 119.800 0.470 0.000 2.124 95 Q HA -0.217 4.122 4.340 -0.002 0.000 0.202 95 Q C 1.870 178.064 176.000 0.325 0.000 0.977 95 Q CA 1.989 58.011 55.803 0.365 0.000 0.850 95 Q CB -1.001 28.052 28.738 0.525 0.000 0.901 95 Q HN 0.666 nan 8.270 nan 0.000 0.429 96 W N 0.920 122.301 121.300 0.135 0.000 2.358 96 W HA -0.107 4.552 4.660 -0.002 0.000 0.303 96 W C 1.673 178.110 176.519 -0.135 0.000 1.208 96 W CA 1.392 58.702 57.345 -0.059 0.000 1.274 96 W CB -0.176 29.021 29.460 -0.438 0.000 1.138 96 W HN 0.096 nan 8.180 nan 0.000 0.515 97 R N -0.442 119.979 120.500 -0.132 0.000 2.193 97 R HA 0.041 4.380 4.340 -0.002 0.000 0.213 97 R C 2.061 178.152 176.300 -0.349 0.000 1.055 97 R CA 1.140 57.044 56.100 -0.326 0.000 0.995 97 R CB -0.790 29.316 30.300 -0.323 0.000 0.893 97 R HN 0.183 nan 8.270 nan 0.000 0.459 98 A N 0.641 123.206 122.820 -0.425 0.000 2.072 98 A HA -0.051 4.268 4.320 -0.002 0.000 0.216 98 A C 2.106 179.531 177.584 -0.265 0.000 1.156 98 A CA 1.412 53.168 52.037 -0.468 0.000 0.701 98 A CB -0.126 18.392 19.000 -0.804 0.000 0.816 98 A HN 0.386 nan 8.150 nan 0.000 0.458 99 Q N -1.206 118.457 119.800 -0.228 0.000 2.280 99 Q HA 0.188 4.526 4.340 -0.002 0.000 0.228 99 Q C 0.163 176.018 176.000 -0.242 0.000 0.857 99 Q CA 0.085 55.754 55.803 -0.224 0.000 0.939 99 Q CB -0.173 28.424 28.738 -0.235 0.000 1.114 99 Q HN 0.737 nan 8.270 nan 0.000 0.514 100 H N 0.142 119.192 119.070 -0.033 0.000 2.638 100 H HA 0.390 4.945 4.556 -0.002 0.000 0.303 100 H C 1.385 176.627 175.328 -0.143 0.000 1.034 100 H CA -0.207 55.802 56.048 -0.065 0.000 1.225 100 H CB 0.357 30.080 29.762 -0.065 0.000 1.394 100 H HN 0.583 nan 8.280 nan 0.000 0.477 101 N N 3.100 121.812 118.700 0.020 0.000 2.132 101 N HA -0.210 4.529 4.740 -0.002 0.000 0.191 101 N C 1.399 176.854 175.510 -0.092 0.000 1.015 101 N CA 1.949 54.972 53.050 -0.045 0.000 0.864 101 N CB -0.230 38.243 38.487 -0.023 0.000 1.006 101 N HN 0.508 nan 8.380 nan 0.000 0.430 102 D N -0.066 120.268 120.400 -0.110 0.000 2.123 102 D HA -0.060 4.579 4.640 -0.002 0.000 0.196 102 D C 1.876 178.038 176.300 -0.230 0.000 0.992 102 D CA 0.931 54.833 54.000 -0.163 0.000 0.833 102 D CB -0.060 40.623 40.800 -0.195 0.000 0.954 102 D HN 0.563 nan 8.370 nan 0.000 0.455 103 L N 0.612 121.657 121.223 -0.297 0.000 2.478 103 L HA -0.096 4.243 4.340 -0.002 0.000 0.223 103 L C 2.807 179.470 176.870 -0.346 0.000 1.140 103 L CA 0.650 55.239 54.840 -0.419 0.000 0.842 103 L CB -0.342 41.340 42.059 -0.628 0.000 0.953 103 L HN 0.004 nan 8.230 nan 0.000 0.452 104 K N 0.362 120.613 120.400 -0.249 0.000 2.127 104 K HA -0.244 4.074 4.320 -0.002 0.000 0.208 104 K C 1.837 178.318 176.600 -0.199 0.000 1.047 104 K CA 2.242 58.404 56.287 -0.210 0.000 0.927 104 K CB -1.594 30.817 32.500 -0.148 0.000 0.716 104 K HN 0.543 nan 8.250 nan 0.000 0.450 105 T N -2.232 112.207 114.554 -0.192 0.000 3.174 105 T HA 0.432 4.781 4.350 -0.002 0.000 0.269 105 T C 0.332 174.906 174.700 -0.209 0.000 1.017 105 T CA -0.411 61.591 62.100 -0.164 0.000 0.899 105 T CB -0.375 68.427 68.868 -0.111 0.000 1.077 105 T HN 0.201 nan 8.240 nan 0.000 0.552 106 L N 4.331 125.360 121.223 -0.323 0.000 2.660 106 L HA 0.215 4.553 4.340 -0.002 0.000 0.272 106 L C -1.266 175.337 176.870 -0.445 0.000 1.194 106 L CA -1.076 53.470 54.840 -0.490 0.000 0.945 106 L CB 0.685 42.282 42.059 -0.770 0.000 1.212 106 L HN 0.031 nan 8.230 nan 0.000 0.490 107 P HA -0.035 nan 4.420 nan 0.000 0.241 107 P C -0.423 176.838 177.300 -0.065 0.000 1.191 107 P CA 0.522 63.547 63.100 -0.125 0.000 0.771 107 P CB -0.169 31.538 31.700 0.011 0.000 0.929 108 F N -1.305 118.541 119.950 -0.174 0.000 2.575 108 F HA 0.880 5.406 4.527 -0.002 0.000 0.330 108 F C -2.862 172.869 175.800 -0.114 0.000 1.056 108 F CA -3.597 54.318 58.000 -0.142 0.000 0.964 108 F CB -0.463 38.422 39.000 -0.191 0.000 1.258 108 F HN -0.386 nan 8.300 nan 0.000 0.484 112 S N 0.737 116.520 115.700 0.137 0.000 2.423 112 S HA 0.365 4.834 4.470 -0.002 0.000 0.317 112 S C -0.376 174.214 174.600 -0.017 0.000 1.065 112 S CA -0.396 57.818 58.200 0.024 0.000 1.111 112 S CB 0.208 63.342 63.200 -0.111 0.000 0.968 112 S HN 0.594 nan 8.310 nan 0.000 0.474 113 D N 4.957 125.342 120.400 -0.025 0.000 3.057 113 D HA 0.154 4.793 4.640 -0.002 0.000 0.246 113 D C 1.079 177.371 176.300 -0.013 0.000 1.238 113 D CA -0.118 53.874 54.000 -0.014 0.000 0.949 113 D CB -0.465 40.336 40.800 0.002 0.000 1.086 113 D HN 0.664 nan 8.370 nan 0.000 0.487 114 I N 0.463 121.018 120.570 -0.025 0.000 2.493 114 I HA -0.165 4.004 4.170 -0.002 0.000 0.254 114 I C 1.582 177.693 176.117 -0.011 0.000 1.160 114 I CA 0.924 62.208 61.300 -0.027 0.000 1.445 114 I CB 0.266 38.241 38.000 -0.042 0.000 1.086 114 I HN 0.071 nan 8.210 nan 0.000 0.433 115 K N 0.541 120.938 120.400 -0.005 0.000 2.444 115 K HA 0.099 4.417 4.320 -0.002 0.000 0.193 115 K C 0.419 177.020 176.600 0.002 0.000 1.024 115 K CA 0.014 56.301 56.287 -0.001 0.000 1.077 115 K CB 0.227 32.727 32.500 -0.000 0.000 0.833 115 K HN 0.181 nan 8.250 nan 0.000 0.517 116 R N -0.282 120.221 120.500 0.006 0.000 3.951 116 R HA -0.228 4.111 4.340 -0.002 0.000 0.352 116 R C 0.494 176.799 176.300 0.008 0.000 1.178 116 R CA 1.224 57.330 56.100 0.011 0.000 0.949 116 R CB -2.126 28.178 30.300 0.006 0.000 1.452 116 R HN 0.386 nan 8.270 nan 0.000 0.540 117 E N 0.250 120.455 120.200 0.008 0.000 2.106 117 E HA -0.165 4.184 4.350 -0.002 0.000 0.192 117 E C 1.798 178.395 176.600 -0.005 0.000 0.984 117 E CA 1.399 57.798 56.400 -0.000 0.000 0.806 117 E CB -0.055 29.648 29.700 0.004 0.000 0.750 117 E HN 0.270 nan 8.360 nan 0.000 0.458 118 L N 0.909 122.146 121.223 0.024 0.000 2.044 118 L HA -0.108 4.230 4.340 -0.002 0.000 0.205 118 L C 2.149 179.031 176.870 0.019 0.000 1.075 118 L CA 1.737 56.591 54.840 0.023 0.000 0.747 118 L CB -0.502 41.592 42.059 0.058 0.000 0.903 118 L HN -0.091 nan 8.230 nan 0.000 0.435 119 S N -0.497 115.259 115.700 0.094 0.000 2.374 119 S HA -0.238 4.231 4.470 -0.002 0.000 0.227 119 S C 1.889 176.422 174.600 -0.111 0.000 1.037 119 S CA 1.272 59.458 58.200 -0.024 0.000 1.024 119 S CB -0.412 62.814 63.200 0.042 0.000 0.861 119 S HN 0.508 nan 8.310 nan 0.000 0.456 120 Q N 0.974 120.736 119.800 -0.063 0.000 2.030 120 Q HA -0.047 4.292 4.340 -0.002 0.000 0.204 120 Q C 2.550 178.493 176.000 -0.094 0.000 0.986 120 Q CA 1.796 57.559 55.803 -0.068 0.000 0.843 120 Q CB -0.758 27.954 28.738 -0.044 0.000 0.904 120 Q HN 0.576 nan 8.270 nan 0.000 0.420 121 A N 0.380 123.134 122.820 -0.111 0.000 1.969 121 A HA -0.031 4.287 4.320 -0.002 0.000 0.218 121 A C 2.150 179.606 177.584 -0.213 0.000 1.169 121 A CA 1.730 53.680 52.037 -0.144 0.000 0.635 121 A CB -0.480 18.431 19.000 -0.148 0.000 0.810 121 A HN 0.367 nan 8.150 nan 0.000 0.445 122 A N -1.847 120.804 122.820 -0.281 0.000 2.119 122 A HA 0.385 4.704 4.320 -0.002 0.000 0.216 122 A C 1.834 179.331 177.584 -0.144 0.000 1.152 122 A CA 1.326 53.151 52.037 -0.353 0.000 0.708 122 A CB -0.830 17.841 19.000 -0.547 0.000 0.805 122 A HN 1.900 nan 8.150 nan 0.000 0.460 123 G N -1.481 107.244 108.800 -0.125 0.000 2.132 123 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.228 123 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.228 123 G C 0.827 175.678 174.900 -0.081 0.000 1.000 123 G CA 0.805 45.865 45.100 -0.067 0.000 0.693 123 G HN 1.594 nan 8.290 nan 0.000 0.515 124 V N -2.891 116.925 119.914 -0.164 0.000 3.645 124 V HA 0.640 4.759 4.120 -0.002 0.000 0.275 124 V C 1.169 177.186 176.094 -0.127 0.000 1.356 124 V CA 0.428 62.609 62.300 -0.199 0.000 1.051 124 V CB 0.337 31.870 31.823 -0.483 0.000 0.828 124 V HN 0.546 nan 8.190 nan 0.000 0.441 125 L N 4.501 125.665 121.223 -0.098 0.000 2.410 125 L HA 0.402 4.741 4.340 -0.002 0.000 0.273 125 L C 0.267 177.121 176.870 -0.028 0.000 1.144 125 L CA 0.432 55.245 54.840 -0.045 0.000 0.863 125 L CB 0.270 42.309 42.059 -0.033 0.000 1.140 125 L HN 0.771 nan 8.230 nan 0.000 0.463 126 N N 3.856 122.551 118.700 -0.008 0.000 2.725 126 N HA 0.466 5.205 4.740 -0.002 0.000 0.312 126 N C 0.510 176.022 175.510 0.005 0.000 1.295 126 N CA -0.142 52.908 53.050 -0.001 0.000 0.914 126 N CB 0.436 38.929 38.487 0.011 0.000 1.177 126 N HN 0.462 nan 8.380 nan 0.000 0.601 127 A N -1.047 121.777 122.820 0.008 0.000 2.067 127 A HA -0.080 4.239 4.320 -0.002 0.000 0.219 127 A C 0.910 178.502 177.584 0.013 0.000 1.158 127 A CA 1.192 53.234 52.037 0.008 0.000 0.661 127 A CB -0.650 18.355 19.000 0.008 0.000 0.801 127 A HN 0.695 nan 8.150 nan 0.000 0.452 128 D N -1.126 119.286 120.400 0.020 0.000 2.347 128 D HA 0.192 4.831 4.640 -0.002 0.000 0.213 128 D C 1.356 177.670 176.300 0.024 0.000 0.985 128 D CA 1.147 55.162 54.000 0.024 0.000 0.879 128 D CB 0.107 40.927 40.800 0.034 0.000 0.919 128 D HN 0.603 nan 8.370 nan 0.000 0.526 129 G N 0.623 109.435 108.800 0.020 0.000 2.144 129 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.218 129 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.218 129 G C 0.328 175.241 174.900 0.022 0.000 0.988 129 G CA 0.358 45.468 45.100 0.017 0.000 0.659 129 G HN 0.426 nan 8.290 nan 0.000 0.522 130 V N -2.899 117.033 119.914 0.030 0.000 3.074 130 V HA 0.979 5.098 4.120 -0.002 0.000 0.314 130 V C 0.557 176.677 176.094 0.043 0.000 1.117 130 V CA -0.718 61.606 62.300 0.041 0.000 1.014 130 V CB 1.548 33.406 31.823 0.059 0.000 1.057 130 V HN 1.805 nan 8.190 nan 0.000 0.438 131 A N 1.314 124.171 122.820 0.062 0.000 2.477 131 A HA 0.417 4.736 4.320 -0.002 0.000 0.246 131 A C 0.166 177.807 177.584 0.095 0.000 1.078 131 A CA -0.109 51.972 52.037 0.073 0.000 0.770 131 A CB -0.399 18.722 19.000 0.203 0.000 1.011 131 A HN 0.945 nan 8.150 nan 0.000 0.494 132 D N 0.766 121.195 120.400 0.049 0.000 2.361 132 D HA 0.071 4.710 4.640 -0.002 0.000 0.239 132 D C 0.335 176.730 176.300 0.159 0.000 1.200 132 D CA 0.251 54.297 54.000 0.077 0.000 0.915 132 D CB 0.442 41.252 40.800 0.017 0.000 1.170 132 D HN 0.408 nan 8.370 nan 0.000 0.444 133 R N 0.767 121.377 120.500 0.184 0.000 2.387 133 R HA 0.199 4.538 4.340 -0.002 0.000 0.321 133 R C -0.890 175.520 176.300 0.184 0.000 1.174 133 R CA -0.042 56.211 56.100 0.255 0.000 1.002 133 R CB -0.193 30.245 30.300 0.230 0.000 1.028 133 R HN 0.106 nan 8.270 nan 0.000 0.482 134 V N 2.331 122.382 119.914 0.227 0.000 2.638 134 V HA 0.286 4.405 4.120 -0.002 0.000 0.306 134 V C -0.011 176.161 176.094 0.131 0.000 1.052 134 V CA -0.823 61.496 62.300 0.032 0.000 0.885 134 V CB 2.459 34.191 31.823 -0.151 0.000 0.999 134 V HN 0.575 nan 8.190 nan 0.000 0.424 135 T N 4.726 119.223 114.554 -0.095 0.000 2.823 135 T HA 0.754 5.103 4.350 -0.002 0.000 0.279 135 T C -0.855 173.629 174.700 -0.361 0.000 0.998 135 T CA -0.155 61.869 62.100 -0.127 0.000 0.994 135 T CB 0.936 69.798 68.868 -0.009 0.000 0.960 135 T HN 0.314 nan 8.240 nan 0.000 0.448 136 F N 1.563 121.485 119.950 -0.047 0.000 2.532 136 F HA 0.643 5.169 4.527 -0.002 0.000 0.321 136 F C -0.001 175.793 175.800 -0.010 0.000 1.089 136 F CA -1.162 56.821 58.000 -0.029 0.000 0.926 136 F CB 1.445 40.408 39.000 -0.062 0.000 1.168 136 F HN 0.324 nan 8.300 nan 0.000 0.459 137 I N 3.214 123.990 120.570 0.344 0.000 2.406 137 I HA 0.478 4.647 4.170 -0.002 0.000 0.290 137 I C -1.142 175.111 176.117 0.227 0.000 0.999 137 I CA -0.875 60.591 61.300 0.278 0.000 1.124 137 I CB 1.799 40.008 38.000 0.349 0.000 1.289 137 I HN 0.186 nan 8.210 nan 0.000 0.441 138 V N 5.075 125.050 119.914 0.103 0.000 2.448 138 V HA 0.254 4.373 4.120 -0.002 0.000 0.295 138 V C -0.355 175.675 176.094 -0.106 0.000 1.025 138 V CA -0.754 61.529 62.300 -0.028 0.000 0.859 138 V CB 1.752 33.453 31.823 -0.202 0.000 0.988 138 V HN 0.799 nan 8.190 nan 0.000 0.431 139 D N 5.907 126.092 120.400 -0.358 0.000 2.411 139 D HA 0.278 4.916 4.640 -0.002 0.000 0.251 139 D C -2.009 173.881 176.300 -0.684 0.000 1.201 139 D CA -2.168 51.201 54.000 -1.053 0.000 0.996 139 D CB 0.653 40.708 40.800 -1.242 0.000 1.101 139 D HN 0.213 nan 8.370 nan 0.000 0.504 140 P HA -0.062 nan 4.420 nan 0.000 0.223 140 P C 0.334 177.499 177.300 -0.225 0.000 1.144 140 P CA 0.816 63.689 63.100 -0.378 0.000 0.783 140 P CB 0.045 31.556 31.700 -0.315 0.000 0.771 141 N N -0.903 117.654 118.700 -0.238 0.000 2.398 141 N HA -0.008 4.731 4.740 -0.002 0.000 0.188 141 N C 0.339 175.792 175.510 -0.095 0.000 1.122 141 N CA 0.281 53.251 53.050 -0.133 0.000 0.866 141 N CB -0.695 37.725 38.487 -0.111 0.000 0.970 141 N HN 0.064 nan 8.380 nan 0.000 0.462 142 N N 0.906 119.541 118.700 -0.108 0.000 2.882 142 N HA -0.210 4.529 4.740 -0.002 0.000 0.249 142 N C -0.815 174.698 175.510 0.006 0.000 1.079 142 N CA 0.513 53.545 53.050 -0.030 0.000 0.800 142 N CB -1.227 37.262 38.487 0.003 0.000 1.124 142 N HN 0.466 nan 8.380 nan 0.000 0.557 143 E N 0.582 120.754 120.200 -0.045 0.000 2.151 143 E HA 0.383 4.732 4.350 -0.002 0.000 0.275 143 E C 0.046 176.665 176.600 0.031 0.000 0.936 143 E CA -0.772 55.629 56.400 0.001 0.000 0.777 143 E CB 0.690 30.377 29.700 -0.022 0.000 1.108 143 E HN 0.309 nan 8.360 nan 0.000 0.401 144 I N 4.431 125.068 120.570 0.111 0.000 2.598 144 I HA -0.070 4.099 4.170 -0.002 0.000 0.284 144 I C 0.939 177.161 176.117 0.175 0.000 1.140 144 I CA 0.260 61.670 61.300 0.182 0.000 1.420 144 I CB 0.664 38.833 38.000 0.281 0.000 1.387 144 I HN 0.557 nan 8.210 nan 0.000 0.553 145 Q N 6.072 126.010 119.800 0.230 0.000 2.164 145 Q HA 0.299 4.638 4.340 -0.002 0.000 0.226 145 Q C -0.654 175.551 176.000 0.342 0.000 0.813 145 Q CA 0.081 56.037 55.803 0.255 0.000 0.978 145 Q CB 1.556 30.478 28.738 0.307 0.000 1.149 145 Q HN 0.630 nan 8.270 nan 0.000 0.489 146 F N 0.673 120.707 119.950 0.141 0.000 2.654 146 F HA 0.477 5.003 4.527 -0.002 0.000 0.314 146 F C -1.871 173.962 175.800 0.056 0.000 1.116 146 F CA -1.013 57.039 58.000 0.087 0.000 1.017 146 F CB 1.337 40.380 39.000 0.071 0.000 1.285 146 F HN -0.273 nan 8.300 nan 0.000 0.448 147 V N 2.858 122.299 119.914 -0.788 0.000 2.888 147 V HA 0.819 4.937 4.120 -0.002 0.000 0.309 147 V C -0.853 174.565 176.094 -1.127 0.000 1.114 147 V CA -0.886 60.872 62.300 -0.903 0.000 0.940 147 V CB 1.530 33.022 31.823 -0.551 0.000 1.021 147 V HN 0.837 nan 8.190 nan 0.000 0.426 148 S N 1.442 116.584 115.700 -0.931 0.000 2.619 148 S HA 0.872 5.340 4.470 -0.002 0.000 0.280 148 S C -0.683 173.728 174.600 -0.316 0.000 1.150 148 S CA 0.147 58.027 58.200 -0.534 0.000 0.978 148 S CB 1.512 64.514 63.200 -0.330 0.000 1.041 148 S HN 1.558 nan 8.310 nan 0.000 0.485 149 A N 2.892 125.595 122.820 -0.196 0.000 2.393 149 A HA 0.861 5.180 4.320 -0.002 0.000 0.306 149 A C -0.454 177.107 177.584 -0.038 0.000 1.050 149 A CA -0.612 51.355 52.037 -0.117 0.000 0.724 149 A CB 2.062 20.980 19.000 -0.137 0.000 1.248 149 A HN 0.612 nan 8.150 nan 0.000 0.424 150 T N 0.524 115.085 114.554 0.012 0.000 2.912 150 T HA 0.670 5.019 4.350 -0.002 0.000 0.299 150 T C 0.057 174.786 174.700 0.050 0.000 1.052 150 T CA 0.355 62.478 62.100 0.038 0.000 0.996 150 T CB 1.280 70.188 68.868 0.066 0.000 1.070 150 T HN 1.557 nan 8.240 nan 0.000 0.465 151 A N 2.196 125.042 122.820 0.043 0.000 2.272 151 A HA 0.824 5.142 4.320 -0.002 0.000 0.275 151 A C 1.309 178.932 177.584 0.065 0.000 1.096 151 A CA 0.490 52.556 52.037 0.048 0.000 0.822 151 A CB -0.628 18.393 19.000 0.035 0.000 1.088 151 A HN 1.884 nan 8.150 nan 0.000 0.495 152 G N -0.299 108.541 108.800 0.067 0.000 2.583 152 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.292 152 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.292 152 G C 0.440 175.395 174.900 0.091 0.000 1.203 152 G CA 0.479 45.621 45.100 0.070 0.000 0.987 152 G HN 1.697 nan 8.290 nan 0.000 0.554 153 S N -0.124 115.628 115.700 0.087 0.000 2.272 153 S HA 0.494 4.963 4.470 -0.002 0.000 0.207 153 S C -0.007 174.653 174.600 0.101 0.000 1.336 153 S CA -0.056 58.208 58.200 0.107 0.000 1.259 153 S CB 0.860 64.123 63.200 0.106 0.000 1.130 153 S HN 0.834 nan 8.310 nan 0.000 0.444 154 V N 2.434 122.405 119.914 0.096 0.000 2.427 154 V HA 0.396 4.515 4.120 -0.002 0.000 0.268 154 V C 1.261 177.417 176.094 0.104 0.000 1.046 154 V CA -0.516 61.837 62.300 0.087 0.000 0.970 154 V CB 0.726 32.595 31.823 0.076 0.000 1.001 154 V HN 0.606 nan 8.190 nan 0.000 0.476 155 G N 5.025 113.883 108.800 0.096 0.000 2.414 155 G HA2 0.134 4.093 3.960 -0.002 0.000 0.236 155 G HA3 0.134 4.093 3.960 -0.002 0.000 0.236 155 G C 0.136 175.085 174.900 0.080 0.000 1.293 155 G CA -0.347 44.806 45.100 0.088 0.000 0.869 155 G HN 0.686 nan 8.290 nan 0.000 0.556 156 R N 0.955 121.500 120.500 0.075 0.000 2.438 156 R HA 0.055 4.393 4.340 -0.002 0.000 0.287 156 R C -0.054 176.257 176.300 0.018 0.000 1.077 156 R CA -0.461 55.690 56.100 0.084 0.000 1.034 156 R CB 0.536 30.907 30.300 0.119 0.000 0.993 156 R HN 0.531 nan 8.270 nan 0.000 0.459 157 N N 3.165 121.897 118.700 0.053 0.000 2.678 157 N HA 0.036 4.775 4.740 -0.002 0.000 0.231 157 N C 0.571 176.099 175.510 0.031 0.000 1.038 157 N CA -0.081 52.980 53.050 0.017 0.000 0.932 157 N CB 1.174 39.684 38.487 0.040 0.000 1.176 157 N HN 0.305 nan 8.380 nan 0.000 0.511 158 V N 2.026 121.896 119.914 -0.074 0.000 2.626 158 V HA -0.127 3.992 4.120 -0.002 0.000 0.252 158 V C 1.951 178.089 176.094 0.072 0.000 1.067 158 V CA 1.191 63.467 62.300 -0.041 0.000 1.081 158 V CB -0.300 31.250 31.823 -0.455 0.000 0.686 158 V HN 0.601 nan 8.190 nan 0.000 0.468 159 D N -0.022 120.375 120.400 -0.005 0.000 2.149 159 D HA -0.174 4.465 4.640 -0.002 0.000 0.201 159 D C 2.187 178.469 176.300 -0.030 0.000 0.972 159 D CA 1.295 55.283 54.000 -0.020 0.000 0.835 159 D CB 0.311 41.085 40.800 -0.044 0.000 0.966 159 D HN 0.514 nan 8.370 nan 0.000 0.476 160 E N 0.740 120.934 120.200 -0.011 0.000 2.085 160 E HA -0.155 4.193 4.350 -0.002 0.000 0.194 160 E C 2.158 178.716 176.600 -0.070 0.000 0.994 160 E CA 1.268 57.650 56.400 -0.030 0.000 0.801 160 E CB -0.509 29.198 29.700 0.012 0.000 0.743 160 E HN 0.174 nan 8.360 nan 0.000 0.453 161 V N 0.066 119.996 119.914 0.027 0.000 2.490 161 V HA -0.173 3.946 4.120 -0.002 0.000 0.250 161 V C 2.176 178.263 176.094 -0.012 0.000 1.061 161 V CA 1.865 64.168 62.300 0.004 0.000 1.064 161 V CB -0.467 31.497 31.823 0.235 0.000 0.670 161 V HN 0.399 nan 8.190 nan 0.000 0.461 162 L N 0.877 122.102 121.223 0.003 0.000 2.017 162 L HA -0.100 4.239 4.340 -0.002 0.000 0.208 162 L C 2.719 179.415 176.870 -0.291 0.000 1.073 162 L CA 2.553 57.202 54.840 -0.317 0.000 0.745 162 L CB -1.059 40.728 42.059 -0.452 0.000 0.894 162 L HN 0.372 nan 8.230 nan 0.000 0.432 163 R N -0.739 119.637 120.500 -0.207 0.000 2.094 163 R HA -0.181 4.158 4.340 -0.002 0.000 0.239 163 R C 2.095 178.265 176.300 -0.217 0.000 1.137 163 R CA 2.360 58.348 56.100 -0.187 0.000 0.943 163 R CB -0.552 29.665 30.300 -0.138 0.000 0.850 163 R HN 0.380 nan 8.270 nan 0.000 0.433 164 V N 1.575 121.325 119.914 -0.273 0.000 2.255 164 V HA -0.284 3.835 4.120 -0.002 0.000 0.247 164 V C 2.433 178.352 176.094 -0.291 0.000 1.051 164 V CA 1.845 63.942 62.300 -0.338 0.000 1.018 164 V CB -0.664 30.746 31.823 -0.688 0.000 0.641 164 V HN 0.354 nan 8.190 nan 0.000 0.445 165 L N 0.803 121.849 121.223 -0.295 0.000 1.990 165 L HA -0.262 4.077 4.340 -0.002 0.000 0.213 165 L C 2.158 178.795 176.870 -0.390 0.000 1.072 165 L CA 2.796 57.444 54.840 -0.320 0.000 0.755 165 L CB -0.958 40.938 42.059 -0.272 0.000 0.889 165 L HN 0.490 nan 8.230 nan 0.000 0.432 166 D N -0.880 119.318 120.400 -0.337 0.000 2.127 166 D HA -0.273 4.365 4.640 -0.002 0.000 0.190 166 D C 2.085 178.246 176.300 -0.232 0.000 1.000 166 D CA 1.970 55.797 54.000 -0.288 0.000 0.839 166 D CB -0.200 40.456 40.800 -0.241 0.000 0.955 166 D HN 0.508 nan 8.370 nan 0.000 0.446 167 A N -0.170 122.536 122.820 -0.190 0.000 1.933 167 A HA -0.113 4.206 4.320 -0.002 0.000 0.218 167 A C 2.417 179.934 177.584 -0.111 0.000 1.175 167 A CA 1.163 53.122 52.037 -0.130 0.000 0.628 167 A CB -0.875 18.061 19.000 -0.106 0.000 0.814 167 A HN 0.394 nan 8.150 nan 0.000 0.444 168 L N -1.015 120.126 121.223 -0.137 0.000 2.079 168 L HA -0.252 4.087 4.340 -0.002 0.000 0.210 168 L C 2.726 179.537 176.870 -0.099 0.000 1.081 168 L CA 1.619 56.417 54.840 -0.070 0.000 0.752 168 L CB -0.390 41.651 42.059 -0.031 0.000 0.896 168 L HN 0.502 nan 8.230 nan 0.000 0.433 169 Q N -1.496 118.134 119.800 -0.283 0.000 2.398 169 Q HA 0.107 4.446 4.340 -0.002 0.000 0.204 169 Q C 0.448 176.379 176.000 -0.115 0.000 0.932 169 Q CA 0.136 55.793 55.803 -0.243 0.000 0.916 169 Q CB 0.735 29.198 28.738 -0.458 0.000 1.024 169 Q HN 0.347 nan 8.270 nan 0.000 0.504 170 S N 0.000 115.630 115.700 -0.117 0.000 2.498 170 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 170 S CA 0.000 58.153 58.200 -0.079 0.000 1.107 170 S CB 0.000 63.178 63.200 -0.037 0.000 0.593 170 S HN 0.000 nan 8.310 nan 0.000 0.517