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 2zuq_1_F DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVKPGGSLKL ScAASGFAFS SYDMSWVRQT PEKRLEWVAY DATA SEQUENCE ISSGGGSTYY PDTVKGRFTI SRDNAKNTLY LQMSSLKSED TAMYYcARPD DATA SEQUENCE YRSYAMDYWG QGTSVTVSSX KTTAPSVYPL APVCGDTTGS SVTLGcLVKG DATA SEQUENCE YFPEPVTLTW NSGSLSSGVH TFPAVLQSDL YTLSSSVTVT SSTWPSQSIT DATA SEQUENCE cNVAHPASST KVDKK 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.549 176.600 -0.085 0.000 1.382 1 E CA 0.000 56.373 56.400 -0.045 0.000 0.976 1 E CB 0.000 29.671 29.700 -0.048 0.000 0.812 2 V N 3.527 123.309 119.914 -0.221 0.000 2.455 2 V HA 0.445 4.565 4.120 0.000 0.000 0.273 2 V C -0.723 175.211 176.094 -0.267 0.000 1.045 2 V CA 0.371 62.496 62.300 -0.291 0.000 0.976 2 V CB 0.779 32.258 31.823 -0.574 0.000 0.993 2 V HN 0.332 nan 8.190 nan 0.000 0.475 3 Q N 5.424 125.195 119.800 -0.049 0.000 2.359 3 Q HA 0.612 4.952 4.340 0.000 0.000 0.274 3 Q C -1.719 174.336 176.000 0.091 0.000 1.074 3 Q CA -0.734 55.078 55.803 0.016 0.000 0.810 3 Q CB 2.666 31.423 28.738 0.032 0.000 1.342 3 Q HN 0.795 nan 8.270 nan 0.000 0.427 4 L N 1.195 122.465 121.223 0.079 0.000 2.362 4 L HA 0.677 5.017 4.340 0.000 0.000 0.271 4 L C -0.687 176.234 176.870 0.085 0.000 1.002 4 L CA -0.923 53.968 54.840 0.085 0.000 0.818 4 L CB 2.093 44.174 42.059 0.037 0.000 1.298 4 L HN 0.280 nan 8.230 nan 0.000 0.420 5 V N 1.737 121.697 119.914 0.077 0.000 2.383 5 V HA 0.206 4.326 4.120 0.000 0.000 0.264 5 V C -0.132 176.024 176.094 0.102 0.000 1.001 5 V CA -0.722 61.630 62.300 0.086 0.000 0.828 5 V CB 0.779 32.644 31.823 0.071 0.000 1.069 5 V HN 0.805 nan 8.190 nan 0.000 0.451 6 E N 2.797 123.074 120.200 0.129 0.000 2.366 6 E HA 0.665 5.015 4.350 0.000 0.000 0.266 6 E C -0.282 176.430 176.600 0.186 0.000 1.051 6 E CA -0.085 56.443 56.400 0.212 0.000 0.884 6 E CB 1.923 31.821 29.700 0.329 0.000 1.006 6 E HN 0.614 nan 8.360 nan 0.000 0.417 7 S N -0.197 115.620 115.700 0.195 0.000 2.655 7 S HA 0.607 5.077 4.470 0.000 0.000 0.266 7 S C -0.057 174.596 174.600 0.089 0.000 1.149 7 S CA -0.701 57.570 58.200 0.119 0.000 0.818 7 S CB 0.816 64.072 63.200 0.093 0.000 1.130 7 S HN 1.324 nan 8.310 nan 0.000 0.476 8 G N -0.633 108.196 108.800 0.049 0.000 2.815 8 G HA2 0.450 4.410 3.960 0.000 0.000 0.234 8 G HA3 0.450 4.410 3.960 0.000 0.000 0.234 8 G C 0.230 175.119 174.900 -0.019 0.000 0.971 8 G CA -0.053 45.058 45.100 0.018 0.000 1.124 8 G HN 2.224 nan 8.290 nan 0.000 0.435 9 G N -0.314 108.474 108.800 -0.019 0.000 2.429 9 G HA2 0.933 4.893 3.960 0.000 0.000 0.300 9 G HA3 0.933 4.893 3.960 0.000 0.000 0.300 9 G C 0.165 175.057 174.900 -0.013 0.000 1.598 9 G CA 1.087 46.162 45.100 -0.040 0.000 0.863 9 G HN 2.343 nan 8.290 nan 0.000 0.614 10 G N -0.511 108.284 108.800 -0.010 0.000 2.529 10 G HA2 0.635 4.595 3.960 0.000 0.000 0.238 10 G HA3 0.635 4.595 3.960 0.000 0.000 0.238 10 G C -0.757 174.160 174.900 0.028 0.000 1.207 10 G CA -0.055 45.050 45.100 0.007 0.000 0.928 10 G HN 1.750 nan 8.290 nan 0.000 0.495 11 L N 0.241 121.493 121.223 0.049 0.000 2.529 11 L HA 0.591 4.932 4.340 0.000 0.000 0.287 11 L C 0.101 177.017 176.870 0.077 0.000 1.241 11 L CA 0.327 55.231 54.840 0.107 0.000 0.857 11 L CB 0.908 43.076 42.059 0.181 0.000 1.113 11 L HN 0.942 nan 8.230 nan 0.000 0.504 12 V N 4.493 124.459 119.914 0.086 0.000 3.204 12 V HA 0.380 4.500 4.120 0.000 0.000 0.298 12 V C -1.002 175.123 176.094 0.052 0.000 1.328 12 V CA -1.010 61.319 62.300 0.049 0.000 1.035 12 V CB 2.121 33.954 31.823 0.016 0.000 1.095 12 V HN 1.044 nan 8.190 nan 0.000 0.442 13 K N 4.318 124.735 120.400 0.028 0.000 2.218 13 K HA 0.465 4.785 4.320 0.000 0.000 0.276 13 K C -2.564 174.047 176.600 0.018 0.000 1.022 13 K CA -1.480 54.818 56.287 0.019 0.000 0.946 13 K CB 1.428 33.932 32.500 0.006 0.000 1.000 13 K HN 0.401 nan 8.250 nan 0.000 0.468 14 P HA -0.032 nan 4.420 nan 0.000 0.254 14 P C 0.117 177.424 177.300 0.012 0.000 1.186 14 P CA 1.021 64.134 63.100 0.021 0.000 0.868 14 P CB 0.044 31.755 31.700 0.018 0.000 0.856 15 G N 2.349 111.156 108.800 0.011 0.000 2.545 15 G HA2 -0.110 3.850 3.960 0.000 0.000 0.195 15 G HA3 -0.110 3.850 3.960 0.000 0.000 0.195 15 G C 0.679 175.573 174.900 -0.009 0.000 1.009 15 G CA -0.171 44.930 45.100 0.002 0.000 0.703 15 G HN 0.753 nan 8.290 nan 0.000 0.479 16 G N 0.097 108.890 108.800 -0.011 0.000 2.479 16 G HA2 0.523 4.483 3.960 0.000 0.000 0.275 16 G HA3 0.523 4.483 3.960 0.000 0.000 0.275 16 G C 0.092 174.963 174.900 -0.049 0.000 1.421 16 G CA 1.032 46.117 45.100 -0.025 0.000 1.059 16 G HN 1.070 nan 8.290 nan 0.000 0.535 17 S N -2.211 113.449 115.700 -0.066 0.000 2.651 17 S HA 0.687 5.157 4.470 0.000 0.000 0.279 17 S C -1.635 172.890 174.600 -0.125 0.000 1.148 17 S CA -0.359 57.776 58.200 -0.108 0.000 0.837 17 S CB 1.890 65.028 63.200 -0.103 0.000 1.138 17 S HN 0.807 nan 8.310 nan 0.000 0.478 18 L N 1.969 123.084 121.223 -0.181 0.000 2.751 18 L HA 0.441 4.782 4.340 0.000 0.000 0.261 18 L C -1.349 175.375 176.870 -0.244 0.000 0.927 18 L CA -0.054 54.670 54.840 -0.192 0.000 0.968 18 L CB 1.468 43.402 42.059 -0.208 0.000 1.432 18 L HN 0.623 nan 8.230 nan 0.000 0.439 19 K N 5.420 125.713 120.400 -0.179 0.000 2.319 19 K HA 0.450 4.770 4.320 0.000 0.000 0.237 19 K C -0.667 175.861 176.600 -0.119 0.000 1.113 19 K CA -0.516 55.673 56.287 -0.163 0.000 1.072 19 K CB 0.216 32.640 32.500 -0.127 0.000 1.734 19 K HN 0.667 nan 8.250 nan 0.000 0.429 20 L N 2.136 123.225 121.223 -0.224 0.000 2.483 20 L HA 0.047 4.387 4.340 0.000 0.000 0.276 20 L C 0.070 176.981 176.870 0.070 0.000 1.213 20 L CA 0.518 55.239 54.840 -0.198 0.000 0.843 20 L CB 0.924 42.650 42.059 -0.555 0.000 1.107 20 L HN 0.599 nan 8.230 nan 0.000 0.487 21 S N 1.238 117.106 115.700 0.280 0.000 2.564 21 S HA 0.574 5.044 4.470 0.000 0.000 0.274 21 S C -1.106 173.759 174.600 0.442 0.000 1.124 21 S CA -0.985 57.492 58.200 0.461 0.000 0.869 21 S CB 1.782 65.239 63.200 0.428 0.000 1.105 21 S HN 0.723 nan 8.310 nan 0.000 0.472 22 c N 2.113 120.872 118.600 0.265 0.000 2.432 22 c HA 0.822 5.392 4.570 0.000 0.000 0.334 22 c C 0.153 174.256 174.090 0.022 0.000 1.155 22 c CA -0.099 56.287 56.329 0.096 0.000 1.335 22 c CB -0.438 41.972 42.510 -0.167 0.000 1.964 22 c HN 1.250 nan 8.230 nan 0.000 0.444 23 A N 4.843 127.689 122.820 0.043 0.000 2.302 23 A HA 0.698 5.019 4.320 0.000 0.000 0.295 23 A C 0.464 178.078 177.584 0.049 0.000 1.235 23 A CA 0.229 52.274 52.037 0.013 0.000 0.876 23 A CB 0.260 19.271 19.000 0.018 0.000 1.133 23 A HN 1.921 nan 8.150 nan 0.000 0.533 24 A N 2.793 125.646 122.820 0.055 0.000 2.260 24 A HA 0.588 4.908 4.320 0.000 0.000 0.312 24 A C 0.355 177.990 177.584 0.084 0.000 1.321 24 A CA -0.179 51.986 52.037 0.213 0.000 0.928 24 A CB 0.238 19.543 19.000 0.508 0.000 1.158 24 A HN 0.952 nan 8.150 nan 0.000 0.542 25 S N 2.183 117.960 115.700 0.128 0.000 2.399 25 S HA 0.567 5.037 4.470 0.000 0.000 0.215 25 S C 0.567 175.217 174.600 0.083 0.000 1.456 25 S CA 0.315 58.546 58.200 0.053 0.000 1.199 25 S CB -0.168 63.047 63.200 0.024 0.000 1.063 25 S HN 2.012 nan 8.310 nan 0.000 0.476 26 G N 2.931 111.793 108.800 0.103 0.000 2.834 26 G HA2 0.041 4.001 3.960 0.000 0.000 0.217 26 G HA3 0.041 4.001 3.960 0.000 0.000 0.217 26 G C -0.388 174.620 174.900 0.180 0.000 0.974 26 G CA -0.047 45.109 45.100 0.092 0.000 0.826 26 G HN 0.895 nan 8.290 nan 0.000 0.584 27 F N -1.191 118.760 119.950 0.002 0.000 2.629 27 F HA 0.803 5.330 4.527 0.000 0.000 0.316 27 F C 0.682 176.531 175.800 0.082 0.000 1.081 27 F CA -0.924 57.097 58.000 0.036 0.000 0.954 27 F CB 1.336 40.364 39.000 0.046 0.000 1.337 27 F HN 0.230 nan 8.300 nan 0.000 0.474 28 A N 2.456 125.253 122.820 -0.038 0.000 2.215 28 A HA 0.118 4.438 4.320 0.000 0.000 0.208 28 A C 1.243 178.682 177.584 -0.241 0.000 1.296 28 A CA 0.544 52.502 52.037 -0.133 0.000 0.918 28 A CB -1.930 17.030 19.000 -0.066 0.000 0.806 28 A HN 1.005 nan 8.150 nan 0.000 0.490 29 F N 0.647 120.018 119.950 -0.964 0.000 2.415 29 F HA -0.521 4.006 4.527 0.000 0.000 0.222 29 F C 2.356 177.991 175.800 -0.276 0.000 1.328 29 F CA 3.073 60.547 58.000 -0.877 0.000 1.904 29 F CB -1.380 37.248 39.000 -0.620 0.000 0.549 29 F HN 0.377 nan 8.300 nan 0.000 0.338 30 S N 0.591 116.251 115.700 -0.066 0.000 2.461 30 S HA -0.301 4.169 4.470 0.000 0.000 0.249 30 S C 1.876 176.392 174.600 -0.139 0.000 1.012 30 S CA 1.792 59.938 58.200 -0.091 0.000 0.982 30 S CB -1.448 61.765 63.200 0.021 0.000 0.764 30 S HN 0.849 nan 8.310 nan 0.000 0.506 31 S N 1.500 117.094 115.700 -0.177 0.000 2.414 31 S HA -0.167 4.303 4.470 0.000 0.000 0.225 31 S C 0.750 175.149 174.600 -0.336 0.000 1.041 31 S CA 0.845 58.854 58.200 -0.319 0.000 1.114 31 S CB -0.882 62.044 63.200 -0.457 0.000 1.064 31 S HN 0.608 nan 8.310 nan 0.000 0.420 32 Y N 1.897 122.209 120.300 0.021 0.000 2.618 32 Y HA 0.556 5.106 4.550 0.000 0.000 0.326 32 Y C 0.755 176.604 175.900 -0.084 0.000 1.168 32 Y CA -1.371 56.725 58.100 -0.008 0.000 1.269 32 Y CB 0.373 38.840 38.460 0.010 0.000 1.388 32 Y HN 0.120 nan 8.280 nan 0.000 0.528 33 D N 0.245 120.713 120.400 0.113 0.000 2.393 33 D HA 0.251 4.891 4.640 0.000 0.000 0.246 33 D C -0.210 175.943 176.300 -0.244 0.000 1.275 33 D CA 0.334 54.279 54.000 -0.091 0.000 0.979 33 D CB 0.488 41.268 40.800 -0.034 0.000 1.101 33 D HN 0.236 nan 8.370 nan 0.000 0.505 34 M N -0.752 118.559 119.600 -0.482 0.000 2.704 34 M HA 0.426 4.906 4.480 0.000 0.000 0.284 34 M C -0.545 175.456 176.300 -0.499 0.000 1.275 34 M CA -0.792 54.253 55.300 -0.426 0.000 0.811 34 M CB 1.572 33.978 32.600 -0.324 0.000 1.741 34 M HN 0.602 nan 8.290 nan 0.000 0.458 35 S N -0.657 114.865 115.700 -0.297 0.000 2.597 35 S HA 0.695 5.165 4.470 0.000 0.000 0.274 35 S C -2.592 171.929 174.600 -0.131 0.000 1.132 35 S CA -0.919 57.267 58.200 -0.023 0.000 0.835 35 S CB 0.855 64.201 63.200 0.244 0.000 1.092 35 S HN 0.625 nan 8.310 nan 0.000 0.457 36 W N 1.339 122.749 121.300 0.184 0.000 2.573 36 W HA 0.696 5.356 4.660 0.000 0.000 0.326 36 W C -0.680 175.986 176.519 0.245 0.000 1.049 36 W CA -0.653 56.816 57.345 0.207 0.000 1.220 36 W CB 1.969 31.592 29.460 0.272 0.000 1.373 36 W HN 0.637 nan 8.180 nan 0.000 0.507 37 V N 3.441 123.638 119.914 0.473 0.000 2.628 37 V HA 0.663 4.783 4.120 0.000 0.000 0.306 37 V C 0.014 176.378 176.094 0.450 0.000 1.045 37 V CA -1.419 61.140 62.300 0.433 0.000 0.905 37 V CB 1.402 33.469 31.823 0.407 0.000 0.997 37 V HN 0.626 nan 8.190 nan 0.000 0.436 38 R N 2.560 123.200 120.500 0.234 0.000 2.902 38 R HA 0.844 5.184 4.340 0.000 0.000 0.258 38 R C -1.011 175.347 176.300 0.097 0.000 1.071 38 R CA -0.897 55.192 56.100 -0.019 0.000 1.024 38 R CB 2.108 32.024 30.300 -0.640 0.000 1.184 38 R HN 0.708 nan 8.270 nan 0.000 0.492 39 Q N 1.253 121.096 119.800 0.071 0.000 2.268 39 Q HA 0.245 4.585 4.340 0.000 0.000 0.266 39 Q C -1.171 174.864 176.000 0.058 0.000 1.006 39 Q CA -0.655 55.220 55.803 0.120 0.000 0.824 39 Q CB 2.300 31.188 28.738 0.249 0.000 1.306 39 Q HN 0.865 nan 8.270 nan 0.000 0.424 40 T N 1.319 115.898 114.554 0.041 0.000 2.726 40 T HA 0.211 4.561 4.350 0.000 0.000 0.294 40 T C -1.911 172.825 174.700 0.060 0.000 1.013 40 T CA -1.066 61.058 62.100 0.040 0.000 0.996 40 T CB 0.151 69.040 68.868 0.036 0.000 1.016 40 T HN 0.455 nan 8.240 nan 0.000 0.529 41 P HA -0.039 nan 4.420 nan 0.000 0.218 41 P C 0.882 178.218 177.300 0.059 0.000 1.148 41 P CA 0.900 64.042 63.100 0.069 0.000 0.822 41 P CB -0.065 31.681 31.700 0.076 0.000 0.784 42 E N -0.452 119.777 120.200 0.049 0.000 2.512 42 E HA -0.027 4.323 4.350 0.000 0.000 0.195 42 E C 0.461 177.083 176.600 0.037 0.000 1.083 42 E CA 0.222 56.646 56.400 0.040 0.000 0.873 42 E CB -0.595 29.125 29.700 0.032 0.000 0.897 42 E HN 0.015 nan 8.360 nan 0.000 0.514 43 K N -0.497 119.929 120.400 0.044 0.000 3.274 43 K HA -0.251 4.069 4.320 0.000 0.000 0.300 43 K C 0.010 176.628 176.600 0.031 0.000 1.230 43 K CA 0.508 56.819 56.287 0.039 0.000 0.884 43 K CB -1.777 30.739 32.500 0.026 0.000 1.242 43 K HN 0.173 nan 8.250 nan 0.000 0.467 44 R N 1.105 121.627 120.500 0.036 0.000 2.442 44 R HA 0.322 4.662 4.340 0.000 0.000 0.291 44 R C 0.326 176.656 176.300 0.050 0.000 1.069 44 R CA -0.017 56.105 56.100 0.036 0.000 1.022 44 R CB 0.409 30.729 30.300 0.034 0.000 0.976 44 R HN 0.184 nan 8.270 nan 0.000 0.443 45 L N 3.066 124.324 121.223 0.059 0.000 2.375 45 L HA 0.461 4.801 4.340 0.000 0.000 0.268 45 L C 0.007 176.944 176.870 0.112 0.000 1.058 45 L CA -0.334 54.563 54.840 0.095 0.000 0.803 45 L CB 1.360 43.479 42.059 0.101 0.000 1.212 45 L HN 0.658 nan 8.230 nan 0.000 0.451 46 E N 1.380 121.669 120.200 0.149 0.000 2.349 46 E HA 0.057 4.407 4.350 0.000 0.000 0.290 46 E C -1.885 174.847 176.600 0.220 0.000 0.901 46 E CA -0.579 55.909 56.400 0.147 0.000 0.800 46 E CB 1.669 31.405 29.700 0.059 0.000 1.303 46 E HN 0.448 nan 8.360 nan 0.000 0.397 47 W N 5.931 127.295 121.300 0.108 0.000 2.446 47 W HA 0.196 4.856 4.660 0.000 0.000 0.316 47 W C -0.377 176.230 176.519 0.147 0.000 1.376 47 W CA 0.130 57.555 57.345 0.133 0.000 1.300 47 W CB 0.571 30.090 29.460 0.097 0.000 1.351 47 W HN 0.324 nan 8.180 nan 0.000 0.530 48 V N 5.453 125.068 119.914 -0.497 0.000 2.908 48 V HA 0.419 4.539 4.120 0.000 0.000 0.240 48 V C 0.829 176.588 176.094 -0.559 0.000 1.117 48 V CA 1.003 63.032 62.300 -0.453 0.000 1.133 48 V CB -0.366 31.467 31.823 0.017 0.000 0.857 48 V HN 0.666 nan 8.190 nan 0.000 0.478 49 A N -1.153 121.459 122.820 -0.346 0.000 2.587 49 A HA 0.788 5.108 4.320 0.000 0.000 0.293 49 A C -2.046 175.816 177.584 0.464 0.000 1.087 49 A CA -0.373 51.676 52.037 0.021 0.000 0.692 49 A CB 1.734 20.956 19.000 0.371 0.000 1.291 49 A HN 0.214 nan 8.150 nan 0.000 0.407 50 Y N 1.059 121.508 120.300 0.249 0.000 2.274 50 Y HA 0.532 5.082 4.550 0.000 0.000 0.323 50 Y C -1.225 174.817 175.900 0.236 0.000 1.171 50 Y CA -0.359 57.959 58.100 0.364 0.000 1.163 50 Y CB 1.037 39.807 38.460 0.518 0.000 1.183 50 Y HN 0.825 nan 8.280 nan 0.000 0.424 51 I N 5.345 125.861 120.570 -0.090 0.000 2.440 51 I HA 0.413 4.583 4.170 0.000 0.000 0.294 51 I C 0.468 176.499 176.117 -0.144 0.000 0.995 51 I CA -0.147 61.135 61.300 -0.030 0.000 1.306 51 I CB 1.115 39.113 38.000 -0.004 0.000 1.407 51 I HN 0.789 nan 8.210 nan 0.000 0.501 52 S N 4.000 119.752 115.700 0.087 0.000 2.618 52 S HA 0.030 4.500 4.470 0.000 0.000 0.254 52 S C 1.278 175.883 174.600 0.008 0.000 1.284 52 S CA 0.244 58.522 58.200 0.130 0.000 0.975 52 S CB 0.792 64.115 63.200 0.205 0.000 1.022 52 S HN 0.751 nan 8.310 nan 0.000 0.571 53 S N 0.218 115.946 115.700 0.047 0.000 2.363 53 S HA 0.071 4.541 4.470 0.000 0.000 0.218 53 S C 1.215 175.791 174.600 -0.039 0.000 1.035 53 S CA 1.108 59.303 58.200 -0.008 0.000 1.043 53 S CB -1.312 61.900 63.200 0.019 0.000 0.986 53 S HN 1.104 nan 8.310 nan 0.000 0.423 54 G N -0.606 108.198 108.800 0.007 0.000 3.288 54 G HA2 0.481 4.441 3.960 0.000 0.000 0.337 54 G HA3 0.481 4.441 3.960 0.000 0.000 0.337 54 G C 0.646 175.573 174.900 0.044 0.000 1.142 54 G CA -0.055 45.057 45.100 0.020 0.000 1.304 54 G HN 0.827 nan 8.290 nan 0.000 0.475 55 G N 0.922 109.748 108.800 0.044 0.000 2.452 55 G HA2 -0.212 3.748 3.960 0.000 0.000 0.311 55 G HA3 -0.212 3.748 3.960 0.000 0.000 0.311 55 G C 1.419 176.363 174.900 0.074 0.000 0.841 55 G CA 0.982 46.123 45.100 0.068 0.000 0.907 55 G HN 0.991 nan 8.290 nan 0.000 0.502 56 G N 0.068 108.913 108.800 0.075 0.000 2.604 56 G HA2 0.183 4.143 3.960 0.000 0.000 0.216 56 G HA3 0.183 4.143 3.960 0.000 0.000 0.216 56 G C 1.107 176.046 174.900 0.064 0.000 1.265 56 G CA 1.621 46.764 45.100 0.071 0.000 0.804 56 G HN 1.588 nan 8.290 nan 0.000 0.579 57 S N -1.426 114.318 115.700 0.074 0.000 2.677 57 S HA 0.702 5.172 4.470 0.000 0.000 0.304 57 S C -0.420 174.172 174.600 -0.014 0.000 1.108 57 S CA 0.086 58.285 58.200 -0.000 0.000 0.944 57 S CB 2.084 65.245 63.200 -0.065 0.000 1.127 57 S HN 0.791 nan 8.310 nan 0.000 0.511 58 T N -1.440 113.014 114.554 -0.167 0.000 2.926 58 T HA 0.765 5.115 4.350 0.000 0.000 0.289 58 T C -1.638 172.759 174.700 -0.506 0.000 1.054 58 T CA -0.649 61.367 62.100 -0.139 0.000 1.015 58 T CB 0.826 69.684 68.868 -0.017 0.000 1.167 58 T HN 0.672 nan 8.240 nan 0.000 0.526 59 Y N -0.649 119.569 120.300 -0.136 0.000 2.470 59 Y HA 0.641 5.191 4.550 0.000 0.000 0.341 59 Y C -1.237 174.496 175.900 -0.278 0.000 1.021 59 Y CA -1.049 57.064 58.100 0.022 0.000 1.025 59 Y CB 2.066 40.707 38.460 0.302 0.000 1.266 59 Y HN 0.731 nan 8.280 nan 0.000 0.448 60 Y N 2.112 122.617 120.300 0.340 0.000 2.562 60 Y HA 0.598 5.148 4.550 0.000 0.000 0.345 60 Y C -2.590 173.205 175.900 -0.174 0.000 1.045 60 Y CA -2.638 55.364 58.100 -0.163 0.000 1.028 60 Y CB 1.873 40.281 38.460 -0.087 0.000 1.297 60 Y HN 0.307 nan 8.280 nan 0.000 0.463 61 P HA 0.134 nan 4.420 nan 0.000 0.281 61 P C -0.255 177.050 177.300 0.009 0.000 1.249 61 P CA -0.157 62.939 63.100 -0.006 0.000 0.810 61 P CB 1.547 33.194 31.700 -0.088 0.000 1.008 62 D N 0.044 120.473 120.400 0.049 0.000 2.158 62 D HA -0.156 4.485 4.640 0.000 0.000 0.197 62 D C 1.883 178.159 176.300 -0.041 0.000 0.995 62 D CA 1.672 55.682 54.000 0.018 0.000 0.846 62 D CB -0.793 40.025 40.800 0.029 0.000 0.941 62 D HN 0.408 nan 8.370 nan 0.000 0.456 63 T N -0.629 113.889 114.554 -0.061 0.000 2.760 63 T HA -0.177 4.173 4.350 0.000 0.000 0.269 63 T C 1.787 176.376 174.700 -0.184 0.000 1.047 63 T CA 2.110 64.149 62.100 -0.103 0.000 1.139 63 T CB -0.068 68.741 68.868 -0.098 0.000 0.855 63 T HN 0.124 nan 8.240 nan 0.000 0.471 64 V N -2.271 117.485 119.914 -0.263 0.000 3.621 64 V HA 0.458 4.578 4.120 0.000 0.000 0.263 64 V C 1.049 176.983 176.094 -0.268 0.000 1.272 64 V CA -0.107 61.941 62.300 -0.420 0.000 1.080 64 V CB -0.534 30.759 31.823 -0.883 0.000 0.816 64 V HN 0.208 nan 8.190 nan 0.000 0.451 65 K N 2.250 122.523 120.400 -0.212 0.000 2.320 65 K HA 0.227 4.547 4.320 0.000 0.000 0.269 65 K C 1.034 177.513 176.600 -0.203 0.000 1.182 65 K CA 1.144 57.281 56.287 -0.251 0.000 1.190 65 K CB -0.832 31.620 32.500 -0.079 0.000 0.850 65 K HN 1.047 nan 8.250 nan 0.000 0.467 66 G N 3.844 112.484 108.800 -0.266 0.000 2.141 66 G HA2 -0.216 3.744 3.960 0.000 0.000 0.195 66 G HA3 -0.216 3.744 3.960 0.000 0.000 0.195 66 G C 0.187 175.044 174.900 -0.072 0.000 1.012 66 G CA 0.096 45.108 45.100 -0.147 0.000 0.696 66 G HN 0.751 nan 8.290 nan 0.000 0.508 67 R N -1.792 118.694 120.500 -0.023 0.000 2.532 67 R HA 0.367 4.707 4.340 0.000 0.000 0.312 67 R C -0.462 175.988 176.300 0.249 0.000 0.923 67 R CA -0.159 56.004 56.100 0.105 0.000 1.115 67 R CB 0.817 31.212 30.300 0.159 0.000 1.703 67 R HN 0.250 nan 8.270 nan 0.000 0.498 68 F N 1.456 121.284 119.950 -0.203 0.000 2.578 68 F HA 0.479 5.006 4.527 0.000 0.000 0.311 68 F C -0.180 175.507 175.800 -0.190 0.000 1.094 68 F CA -0.726 57.178 58.000 -0.161 0.000 0.923 68 F CB 2.378 41.313 39.000 -0.108 0.000 1.230 68 F HN -0.159 nan 8.300 nan 0.000 0.450 69 T N 1.458 116.062 114.554 0.083 0.000 2.912 69 T HA 0.633 4.983 4.350 0.000 0.000 0.299 69 T C -1.070 173.796 174.700 0.277 0.000 1.052 69 T CA -0.565 61.662 62.100 0.211 0.000 0.996 69 T CB 2.059 70.988 68.868 0.101 0.000 1.070 69 T HN 0.607 nan 8.240 nan 0.000 0.465 70 I N 3.163 123.975 120.570 0.404 0.000 2.330 70 I HA 0.539 4.709 4.170 0.000 0.000 0.289 70 I C -0.348 175.947 176.117 0.297 0.000 1.001 70 I CA -0.344 61.168 61.300 0.353 0.000 1.193 70 I CB 0.881 39.100 38.000 0.365 0.000 1.345 70 I HN 0.950 nan 8.210 nan 0.000 0.461 71 S N 7.449 123.351 115.700 0.337 0.000 2.500 71 S HA 0.732 5.203 4.470 0.000 0.000 0.301 71 S C -0.619 174.228 174.600 0.412 0.000 1.092 71 S CA -0.933 57.472 58.200 0.341 0.000 1.030 71 S CB 1.917 65.305 63.200 0.314 0.000 1.031 71 S HN 0.825 nan 8.310 nan 0.000 0.483 72 R N 0.346 121.025 120.500 0.298 0.000 2.807 72 R HA 0.657 4.997 4.340 0.000 0.000 0.276 72 R C -1.918 174.563 176.300 0.301 0.000 0.979 72 R CA -0.675 55.575 56.100 0.250 0.000 0.928 72 R CB 1.406 31.805 30.300 0.164 0.000 1.191 72 R HN 0.570 nan 8.270 nan 0.000 0.471 73 D N 1.354 121.938 120.400 0.306 0.000 2.458 73 D HA 0.188 4.828 4.640 0.000 0.000 0.258 73 D C -0.178 176.249 176.300 0.211 0.000 1.134 73 D CA -0.614 53.526 54.000 0.233 0.000 0.915 73 D CB 0.798 41.735 40.800 0.227 0.000 1.028 73 D HN 0.599 nan 8.370 nan 0.000 0.508 74 N N 2.123 120.994 118.700 0.286 0.000 2.396 74 N HA -0.202 4.538 4.740 0.000 0.000 0.191 74 N C 1.335 176.933 175.510 0.146 0.000 1.015 74 N CA 1.315 54.581 53.050 0.360 0.000 0.893 74 N CB 0.128 38.729 38.487 0.190 0.000 0.956 74 N HN 0.562 nan 8.380 nan 0.000 0.445 75 A N 0.497 123.330 122.820 0.022 0.000 1.849 75 A HA 0.057 4.377 4.320 0.000 0.000 0.214 75 A C 1.670 179.137 177.584 -0.195 0.000 1.269 75 A CA 0.951 52.950 52.037 -0.063 0.000 0.605 75 A CB -0.251 18.735 19.000 -0.024 0.000 0.937 75 A HN 0.039 nan 8.150 nan 0.000 0.461 76 K N 0.711 121.004 120.400 -0.179 0.000 2.632 76 K HA 0.084 4.404 4.320 0.000 0.000 0.196 76 K C -0.314 176.041 176.600 -0.409 0.000 1.023 76 K CA 0.346 56.508 56.287 -0.209 0.000 1.098 76 K CB -0.497 31.956 32.500 -0.079 0.000 0.862 76 K HN 0.512 nan 8.250 nan 0.000 0.504 77 N N 0.442 118.636 118.700 -0.843 0.000 2.735 77 N HA -0.162 4.578 4.740 0.000 0.000 0.248 77 N C -1.114 173.751 175.510 -1.076 0.000 1.083 77 N CA 1.568 53.669 53.050 -1.582 0.000 0.703 77 N CB -1.837 36.127 38.487 -0.871 0.000 1.005 77 N HN 0.455 nan 8.380 nan 0.000 0.550 78 T N -2.844 111.276 114.554 -0.723 0.000 2.863 78 T HA 0.679 5.029 4.350 0.000 0.000 0.285 78 T C -0.174 174.324 174.700 -0.337 0.000 1.009 78 T CA -0.995 60.883 62.100 -0.370 0.000 0.989 78 T CB 2.625 71.302 68.868 -0.318 0.000 1.004 78 T HN 0.104 nan 8.240 nan 0.000 0.455 79 L N 2.538 123.585 121.223 -0.293 0.000 2.331 79 L HA 0.738 5.078 4.340 0.000 0.000 0.275 79 L C -1.667 175.018 176.870 -0.309 0.000 1.022 79 L CA -0.850 53.844 54.840 -0.244 0.000 0.812 79 L CB 0.954 42.949 42.059 -0.106 0.000 1.257 79 L HN 0.771 nan 8.230 nan 0.000 0.435 80 Y N 4.054 124.608 120.300 0.423 0.000 2.477 80 Y HA 0.635 5.185 4.550 0.000 0.000 0.347 80 Y C -0.934 175.186 175.900 0.368 0.000 0.981 80 Y CA -1.084 57.246 58.100 0.383 0.000 1.033 80 Y CB 1.656 40.222 38.460 0.177 0.000 1.245 80 Y HN 0.373 nan 8.280 nan 0.000 0.455 81 L N 3.285 124.584 121.223 0.127 0.000 2.319 81 L HA 0.500 4.840 4.340 0.000 0.000 0.281 81 L C -0.968 175.710 176.870 -0.320 0.000 1.005 81 L CA -0.858 53.786 54.840 -0.326 0.000 0.828 81 L CB 1.321 42.628 42.059 -1.253 0.000 1.227 81 L HN 0.585 nan 8.230 nan 0.000 0.415 82 Q N 5.460 125.128 119.800 -0.219 0.000 2.368 82 Q HA 0.457 4.797 4.340 0.000 0.000 0.256 82 Q C -1.238 174.496 176.000 -0.443 0.000 0.980 82 Q CA 0.003 55.653 55.803 -0.255 0.000 0.887 82 Q CB 1.296 29.960 28.738 -0.124 0.000 1.221 82 Q HN 0.687 nan 8.270 nan 0.000 0.458 83 M N 1.882 121.138 119.600 -0.574 0.000 2.268 83 M HA 0.469 4.949 4.480 0.000 0.000 0.344 83 M C -0.366 175.687 176.300 -0.412 0.000 1.106 83 M CA -0.307 54.505 55.300 -0.814 0.000 1.010 83 M CB 1.973 33.939 32.600 -1.056 0.000 1.649 83 M HN 0.544 nan 8.290 nan 0.000 0.443 84 S N -0.091 115.442 115.700 -0.279 0.000 2.625 84 S HA 0.618 5.088 4.470 0.000 0.000 0.271 84 S C -0.304 174.279 174.600 -0.028 0.000 1.161 84 S CA -0.720 57.407 58.200 -0.122 0.000 0.820 84 S CB 1.513 64.650 63.200 -0.104 0.000 1.137 84 S HN 1.051 nan 8.310 nan 0.000 0.470 85 S N -0.267 115.422 115.700 -0.018 0.000 3.336 85 S HA -0.190 4.281 4.470 0.000 0.000 0.362 85 S C -0.144 174.481 174.600 0.043 0.000 0.941 85 S CA 0.105 58.310 58.200 0.010 0.000 1.297 85 S CB -2.186 61.020 63.200 0.011 0.000 0.915 85 S HN 0.790 nan 8.310 nan 0.000 0.527 86 L N 1.418 122.662 121.223 0.035 0.000 2.367 86 L HA 0.339 4.679 4.340 0.000 0.000 0.275 86 L C 0.987 177.902 176.870 0.075 0.000 1.129 86 L CA -0.058 54.826 54.840 0.073 0.000 0.839 86 L CB 0.600 42.681 42.059 0.037 0.000 1.133 86 L HN 0.425 nan 8.230 nan 0.000 0.453 87 K N 0.879 121.341 120.400 0.102 0.000 2.098 87 K HA 0.167 4.487 4.320 0.000 0.000 0.261 87 K C 1.145 177.797 176.600 0.087 0.000 0.987 87 K CA -0.224 56.108 56.287 0.075 0.000 0.916 87 K CB 1.606 34.142 32.500 0.060 0.000 1.039 87 K HN 0.687 nan 8.250 nan 0.000 0.455 88 S N 1.514 117.254 115.700 0.067 0.000 2.387 88 S HA -0.247 4.224 4.470 0.000 0.000 0.230 88 S C 1.246 175.896 174.600 0.083 0.000 1.035 88 S CA 1.518 59.761 58.200 0.073 0.000 1.014 88 S CB -0.414 62.818 63.200 0.053 0.000 0.836 88 S HN 0.669 nan 8.310 nan 0.000 0.466 89 E N 1.651 121.892 120.200 0.068 0.000 2.171 89 E HA -0.182 4.168 4.350 0.000 0.000 0.197 89 E C 1.297 177.951 176.600 0.090 0.000 0.997 89 E CA 1.322 57.758 56.400 0.060 0.000 0.810 89 E CB -0.437 29.283 29.700 0.033 0.000 0.738 89 E HN 0.654 nan 8.360 nan 0.000 0.467 90 D N 0.994 121.481 120.400 0.144 0.000 2.371 90 D HA -0.040 4.600 4.640 0.000 0.000 0.221 90 D C 0.249 176.731 176.300 0.304 0.000 0.986 90 D CA 0.542 54.700 54.000 0.262 0.000 0.899 90 D CB -0.179 40.857 40.800 0.393 0.000 0.902 90 D HN 0.039 nan 8.370 nan 0.000 0.530 91 T N 1.436 116.109 114.554 0.199 0.000 2.905 91 T HA 0.325 4.675 4.350 0.000 0.000 0.299 91 T C 0.323 175.102 174.700 0.131 0.000 1.024 91 T CA 0.296 62.504 62.100 0.181 0.000 1.151 91 T CB 0.715 69.665 68.868 0.136 0.000 0.987 91 T HN 0.258 nan 8.240 nan 0.000 0.535 92 A N 3.517 126.417 122.820 0.134 0.000 2.519 92 A HA 0.509 4.829 4.320 0.000 0.000 0.298 92 A C -0.904 176.704 177.584 0.039 0.000 0.963 92 A CA -1.006 51.029 52.037 -0.003 0.000 0.624 92 A CB 0.547 19.404 19.000 -0.238 0.000 1.356 92 A HN 0.776 nan 8.150 nan 0.000 0.441 93 M N 1.135 120.736 119.600 0.002 0.000 2.185 93 M HA 0.664 5.144 4.480 0.000 0.000 0.357 93 M C -1.710 174.515 176.300 -0.125 0.000 1.260 93 M CA 0.454 55.736 55.300 -0.030 0.000 1.124 93 M CB -0.009 32.549 32.600 -0.070 0.000 1.600 93 M HN 0.499 nan 8.290 nan 0.000 0.467 94 Y N 5.213 125.462 120.300 -0.084 0.000 2.356 94 Y HA 0.400 4.950 4.550 0.000 0.000 0.334 94 Y C -1.412 174.594 175.900 0.177 0.000 0.958 94 Y CA -0.127 58.051 58.100 0.130 0.000 1.196 94 Y CB 0.713 39.252 38.460 0.133 0.000 1.137 94 Y HN 0.553 nan 8.280 nan 0.000 0.485 95 Y N 2.240 122.854 120.300 0.524 0.000 2.353 95 Y HA 0.289 4.839 4.550 0.000 0.000 0.340 95 Y C 0.325 176.393 175.900 0.279 0.000 0.972 95 Y CA -1.032 57.331 58.100 0.439 0.000 1.157 95 Y CB 0.897 39.676 38.460 0.531 0.000 1.157 95 Y HN 0.588 nan 8.280 nan 0.000 0.495 96 c N 4.729 123.405 118.600 0.126 0.000 2.555 96 c HA 0.805 5.375 4.570 0.000 0.000 0.385 96 c C 0.410 174.327 174.090 -0.287 0.000 1.296 96 c CA -0.313 55.741 56.329 -0.458 0.000 1.757 96 c CB -2.156 39.903 42.510 -0.751 0.000 2.445 96 c HN 0.869 nan 8.230 nan 0.000 0.571 97 A N 6.521 129.066 122.820 -0.458 0.000 2.430 97 A HA 0.900 5.220 4.320 0.000 0.000 0.300 97 A C -0.669 176.600 177.584 -0.525 0.000 1.124 97 A CA -0.741 50.893 52.037 -0.673 0.000 0.766 97 A CB 1.164 19.274 19.000 -1.483 0.000 1.328 97 A HN 0.907 nan 8.150 nan 0.000 0.424 98 R N 0.911 121.108 120.500 -0.506 0.000 2.502 98 R HA 0.506 4.846 4.340 0.000 0.000 0.300 98 R C -3.075 173.026 176.300 -0.332 0.000 0.984 98 R CA -1.922 53.945 56.100 -0.388 0.000 0.882 98 R CB 1.977 32.000 30.300 -0.463 0.000 1.180 98 R HN 0.444 nan 8.270 nan 0.000 0.444 99 P HA 0.048 nan 4.420 nan 0.000 0.271 99 P C -0.869 176.262 177.300 -0.282 0.000 1.216 99 P CA -0.239 62.783 63.100 -0.131 0.000 0.776 99 P CB 0.645 32.411 31.700 0.111 0.000 0.881 100 D N 1.377 121.653 120.400 -0.208 0.000 2.382 100 D HA -0.009 4.631 4.640 0.000 0.000 0.245 100 D C 1.471 177.692 176.300 -0.131 0.000 1.120 100 D CA -0.042 53.867 54.000 -0.152 0.000 0.890 100 D CB 0.238 41.103 40.800 0.109 0.000 1.201 100 D HN 0.524 nan 8.370 nan 0.000 0.433 101 Y N 2.479 122.546 120.300 -0.388 0.000 2.222 101 Y HA -0.418 4.132 4.550 0.000 0.000 0.238 101 Y C 1.688 177.429 175.900 -0.265 0.000 1.319 101 Y CA 1.661 59.736 58.100 -0.040 0.000 1.016 101 Y CB -0.427 38.108 38.460 0.125 0.000 0.810 101 Y HN 0.343 nan 8.280 nan 0.000 0.526 102 R N -0.771 119.122 120.500 -1.011 0.000 2.350 102 R HA 0.186 4.526 4.340 0.000 0.000 0.199 102 R C 2.270 178.232 176.300 -0.563 0.000 0.876 102 R CA 0.621 56.216 56.100 -0.842 0.000 1.062 102 R CB 0.242 29.970 30.300 -0.954 0.000 1.263 102 R HN 0.241 nan 8.270 nan 0.000 0.641 103 S N 0.231 115.608 115.700 -0.539 0.000 2.428 103 S HA -0.079 4.391 4.470 0.000 0.000 0.230 103 S C 0.107 174.720 174.600 0.022 0.000 1.014 103 S CA 0.897 58.998 58.200 -0.165 0.000 0.957 103 S CB -0.177 62.986 63.200 -0.062 0.000 0.784 103 S HN 0.367 nan 8.310 nan 0.000 0.499 104 Y N -0.726 119.506 120.300 -0.114 0.000 4.885 104 Y HA -0.354 4.196 4.550 0.000 0.000 0.251 104 Y C 0.918 176.770 175.900 -0.081 0.000 0.969 104 Y CA 0.176 58.221 58.100 -0.090 0.000 1.930 104 Y CB -2.219 36.160 38.460 -0.136 0.000 1.403 104 Y HN 0.348 nan 8.280 nan 0.000 0.507 105 A N 1.096 123.946 122.820 0.050 0.000 2.537 105 A HA 0.280 4.600 4.320 0.000 0.000 0.260 105 A C 0.587 178.175 177.584 0.007 0.000 1.082 105 A CA 0.161 52.219 52.037 0.035 0.000 0.765 105 A CB -0.229 18.790 19.000 0.032 0.000 1.019 105 A HN 0.340 nan 8.150 nan 0.000 0.507 106 M N 3.693 123.302 119.600 0.014 0.000 2.842 106 M HA -0.015 4.465 4.480 0.000 0.000 0.314 106 M C 0.873 177.171 176.300 -0.004 0.000 1.646 106 M CA 0.066 55.303 55.300 -0.106 0.000 1.484 106 M CB 0.019 32.430 32.600 -0.314 0.000 1.727 106 M HN 0.837 nan 8.290 nan 0.000 0.468 107 D N 1.494 121.834 120.400 -0.100 0.000 2.323 107 D HA -0.122 4.518 4.640 0.000 0.000 0.209 107 D C -0.343 175.766 176.300 -0.318 0.000 0.973 107 D CA 0.915 54.826 54.000 -0.149 0.000 0.874 107 D CB 0.173 40.867 40.800 -0.175 0.000 0.930 107 D HN 0.373 nan 8.370 nan 0.000 0.521 108 Y N -0.715 119.517 120.300 -0.115 0.000 2.373 108 Y HA 0.396 4.946 4.550 0.000 0.000 0.336 108 Y C -0.862 174.968 175.900 -0.116 0.000 0.979 108 Y CA -1.096 56.959 58.100 -0.074 0.000 1.080 108 Y CB 1.316 39.652 38.460 -0.207 0.000 1.190 108 Y HN -0.212 nan 8.280 nan 0.000 0.446 109 W N 1.501 122.840 121.300 0.066 0.000 2.719 109 W HA 0.689 5.349 4.660 0.000 0.000 0.352 109 W C 0.608 177.191 176.519 0.106 0.000 1.085 109 W CA -0.634 56.742 57.345 0.050 0.000 1.187 109 W CB 1.408 30.870 29.460 0.002 0.000 1.417 109 W HN 0.657 nan 8.180 nan 0.000 0.557 110 G N 0.696 109.719 108.800 0.372 0.000 2.783 110 G HA2 0.301 4.262 3.960 0.000 0.000 0.182 110 G HA3 0.301 4.262 3.960 0.000 0.000 0.182 110 G C 0.336 175.472 174.900 0.393 0.000 1.516 110 G CA 0.349 45.631 45.100 0.302 0.000 1.079 110 G HN 0.414 nan 8.290 nan 0.000 0.573 111 Q N -1.305 118.690 119.800 0.324 0.000 2.123 111 Q HA 0.348 4.688 4.340 0.000 0.000 0.244 111 Q C 0.603 176.653 176.000 0.083 0.000 0.769 111 Q CA 1.171 57.140 55.803 0.277 0.000 0.938 111 Q CB 0.248 29.090 28.738 0.174 0.000 1.170 111 Q HN 2.057 nan 8.270 nan 0.000 0.469 112 G N 0.629 109.405 108.800 -0.040 0.000 2.663 112 G HA2 0.002 3.962 3.960 0.000 0.000 0.686 112 G HA3 0.002 3.962 3.960 0.000 0.000 0.686 112 G C -0.967 173.899 174.900 -0.057 0.000 1.288 112 G CA -0.321 44.594 45.100 -0.309 0.000 0.836 112 G HN 0.365 nan 8.290 nan 0.000 0.584 113 T N -0.113 114.440 114.554 -0.003 0.000 3.109 113 T HA 0.599 4.949 4.350 0.000 0.000 0.311 113 T C 0.207 174.956 174.700 0.080 0.000 1.011 113 T CA 0.247 62.381 62.100 0.057 0.000 1.026 113 T CB 1.589 70.511 68.868 0.090 0.000 1.047 113 T HN 1.626 nan 8.240 nan 0.000 0.448 114 S N 2.461 118.189 115.700 0.047 0.000 2.552 114 S HA 0.424 4.894 4.470 0.000 0.000 0.289 114 S C -0.095 174.554 174.600 0.081 0.000 1.304 114 S CA -0.139 58.095 58.200 0.056 0.000 1.063 114 S CB -0.057 63.152 63.200 0.015 0.000 0.848 114 S HN 0.540 nan 8.310 nan 0.000 0.499 115 V N 3.667 123.658 119.914 0.129 0.000 2.925 115 V HA 0.825 4.946 4.120 0.000 0.000 0.311 115 V C -0.037 176.137 176.094 0.133 0.000 1.104 115 V CA -0.640 61.738 62.300 0.131 0.000 0.954 115 V CB 2.233 34.182 31.823 0.211 0.000 1.022 115 V HN 0.996 nan 8.190 nan 0.000 0.427 116 T N 1.828 116.454 114.554 0.120 0.000 2.942 116 T HA 0.576 4.926 4.350 0.000 0.000 0.327 116 T C -1.810 172.980 174.700 0.149 0.000 1.360 116 T CA -0.292 61.896 62.100 0.146 0.000 1.055 116 T CB 1.767 70.731 68.868 0.159 0.000 1.261 116 T HN 0.511 nan 8.240 nan 0.000 0.485 117 V N 3.531 123.535 119.914 0.149 0.000 2.260 117 V HA 0.524 4.644 4.120 0.000 0.000 0.263 117 V C 0.346 176.506 176.094 0.111 0.000 1.036 117 V CA -0.701 61.669 62.300 0.116 0.000 0.874 117 V CB 0.634 32.513 31.823 0.094 0.000 1.116 117 V HN 0.867 nan 8.190 nan 0.000 0.454 118 S N 2.864 118.644 115.700 0.134 0.000 2.528 118 S HA 0.472 4.942 4.470 0.000 0.000 0.303 118 S C 0.619 175.190 174.600 -0.048 0.000 1.123 118 S CA -0.384 57.854 58.200 0.062 0.000 1.138 118 S CB 0.522 63.807 63.200 0.141 0.000 0.984 118 S HN 0.896 nan 8.310 nan 0.000 0.474 122 T N 2.366 117.093 114.554 0.288 0.000 2.723 122 T HA 0.033 4.383 4.350 0.000 0.000 0.260 122 T C -0.220 174.583 174.700 0.171 0.000 1.019 122 T CA 1.372 63.616 62.100 0.241 0.000 1.155 122 T CB 0.038 68.957 68.868 0.085 0.000 1.024 122 T HN 0.522 nan 8.240 nan 0.000 0.491 123 T N 2.430 117.104 114.554 0.201 0.000 2.916 123 T HA 0.665 5.015 4.350 0.000 0.000 0.305 123 T C -0.385 174.357 174.700 0.069 0.000 1.119 123 T CA -0.740 61.438 62.100 0.129 0.000 1.008 123 T CB 1.807 70.785 68.868 0.183 0.000 1.129 123 T HN 0.715 nan 8.240 nan 0.000 0.480 124 A N 2.935 125.766 122.820 0.020 0.000 2.295 124 A HA 0.877 5.198 4.320 0.000 0.000 0.318 124 A C -2.623 175.008 177.584 0.078 0.000 1.134 124 A CA -1.779 50.238 52.037 -0.033 0.000 0.827 124 A CB 0.403 19.355 19.000 -0.079 0.000 1.136 124 A HN 0.552 nan 8.150 nan 0.000 0.493 125 P HA 0.310 nan 4.420 nan 0.000 0.301 125 P C -0.905 176.304 177.300 -0.152 0.000 1.385 125 P CA -0.358 62.715 63.100 -0.045 0.000 0.902 125 P CB 1.146 32.698 31.700 -0.246 0.000 0.965 126 S N 2.205 117.775 115.700 -0.217 0.000 2.443 126 S HA 0.158 4.628 4.470 0.000 0.000 0.284 126 S C 0.744 175.000 174.600 -0.573 0.000 1.206 126 S CA -0.532 57.423 58.200 -0.409 0.000 1.074 126 S CB -0.046 62.808 63.200 -0.576 0.000 0.963 126 S HN 0.252 nan 8.310 nan 0.000 0.501 127 V N 5.216 124.911 119.914 -0.365 0.000 2.267 127 V HA 0.131 4.251 4.120 0.000 0.000 0.254 127 V C -0.591 175.394 176.094 -0.181 0.000 1.144 127 V CA -0.632 61.505 62.300 -0.272 0.000 0.992 127 V CB -1.387 30.323 31.823 -0.189 0.000 1.199 127 V HN 0.682 nan 8.190 nan 0.000 0.493 128 Y N 6.278 126.569 120.300 -0.015 0.000 2.526 128 Y HA 0.289 4.839 4.550 0.000 0.000 0.330 128 Y C -1.539 174.349 175.900 -0.020 0.000 1.156 128 Y CA -2.810 55.287 58.100 -0.005 0.000 1.419 128 Y CB -0.029 38.439 38.460 0.013 0.000 1.250 128 Y HN 0.397 nan 8.280 nan 0.000 0.540 129 P HA 0.183 nan 4.420 nan 0.000 0.276 129 P C -1.028 176.320 177.300 0.080 0.000 1.244 129 P CA -0.365 62.774 63.100 0.065 0.000 0.801 129 P CB 1.284 33.024 31.700 0.067 0.000 1.006 130 L N 1.569 122.826 121.223 0.055 0.000 2.401 130 L HA 0.523 4.863 4.340 0.000 0.000 0.263 130 L C 0.143 177.051 176.870 0.062 0.000 1.004 130 L CA -0.749 54.132 54.840 0.069 0.000 0.881 130 L CB 0.368 42.477 42.059 0.084 0.000 1.219 130 L HN 0.416 nan 8.230 nan 0.000 0.441 131 A N 4.337 127.208 122.820 0.084 0.000 2.306 131 A HA 0.905 5.225 4.320 0.000 0.000 0.314 131 A C -1.835 175.811 177.584 0.103 0.000 1.164 131 A CA -0.879 51.228 52.037 0.116 0.000 0.822 131 A CB 0.042 19.160 19.000 0.195 0.000 1.130 131 A HN 0.570 nan 8.150 nan 0.000 0.496 132 P HA 0.235 nan 4.420 nan 0.000 0.330 132 P C -0.178 177.172 177.300 0.083 0.000 1.377 132 P CA -0.321 62.832 63.100 0.088 0.000 0.793 132 P CB -0.269 31.490 31.700 0.098 0.000 1.813 133 V N -1.554 118.403 119.914 0.071 0.000 2.475 133 V HA -0.069 4.051 4.120 0.000 0.000 0.292 133 V C 1.660 177.787 176.094 0.055 0.000 1.003 133 V CA -0.617 61.715 62.300 0.054 0.000 1.120 133 V CB -1.202 30.648 31.823 0.045 0.000 0.937 133 V HN 0.776 nan 8.190 nan 0.000 0.476 134 C N 4.005 123.331 119.300 0.044 0.000 2.344 134 C HA -0.134 4.326 4.460 0.000 0.000 0.267 134 C C 1.604 176.615 174.990 0.036 0.000 1.124 134 C CA 1.816 60.857 59.018 0.038 0.000 1.819 134 C CB -1.369 26.387 27.740 0.027 0.000 2.098 134 C HN 1.300 nan 8.230 nan 0.000 0.442 135 G N 0.272 109.091 108.800 0.032 0.000 2.422 135 G HA2 0.506 4.466 3.960 0.000 0.000 0.317 135 G HA3 0.506 4.466 3.960 0.000 0.000 0.317 135 G C -1.109 173.812 174.900 0.035 0.000 1.210 135 G CA -0.238 44.879 45.100 0.030 0.000 0.930 135 G HN 0.517 nan 8.290 nan 0.000 0.468 136 D N 0.965 121.388 120.400 0.038 0.000 2.390 136 D HA 0.327 4.967 4.640 0.000 0.000 0.236 136 D C 0.863 177.185 176.300 0.036 0.000 1.189 136 D CA 0.579 54.606 54.000 0.044 0.000 0.887 136 D CB 0.789 41.616 40.800 0.045 0.000 1.198 136 D HN 0.299 nan 8.370 nan 0.000 0.444 137 T N -1.703 112.874 114.554 0.039 0.000 3.855 137 T HA 0.010 4.360 4.350 0.000 0.000 0.313 137 T C 0.326 175.046 174.700 0.033 0.000 0.938 137 T CA -0.558 61.561 62.100 0.031 0.000 1.011 137 T CB -0.079 68.804 68.868 0.026 0.000 1.188 137 T HN 0.445 nan 8.240 nan 0.000 0.477 138 T N 2.356 116.935 114.554 0.042 0.000 2.428 138 T HA 0.025 4.376 4.350 0.000 0.000 0.219 138 T C 1.766 176.487 174.700 0.036 0.000 1.176 138 T CA 0.981 63.109 62.100 0.047 0.000 2.917 138 T CB -0.676 68.225 68.868 0.056 0.000 0.978 138 T HN 0.540 nan 8.240 nan 0.000 0.367 139 G N 2.902 111.722 108.800 0.032 0.000 2.453 139 G HA2 -0.051 3.909 3.960 0.000 0.000 0.215 139 G HA3 -0.051 3.909 3.960 0.000 0.000 0.215 139 G C 1.368 176.282 174.900 0.023 0.000 1.201 139 G CA 1.021 46.135 45.100 0.024 0.000 0.784 139 G HN 0.709 nan 8.290 nan 0.000 0.545 140 S N -2.877 112.838 115.700 0.025 0.000 3.324 140 S HA 0.259 4.729 4.470 0.000 0.000 0.229 140 S C -0.040 174.576 174.600 0.027 0.000 1.043 140 S CA 0.277 58.490 58.200 0.023 0.000 1.107 140 S CB 0.207 63.416 63.200 0.016 0.000 1.057 140 S HN 0.258 nan 8.310 nan 0.000 0.418 141 S N 1.269 116.984 115.700 0.025 0.000 2.557 141 S HA 0.646 5.116 4.470 0.000 0.000 0.291 141 S C -0.802 173.815 174.600 0.029 0.000 1.116 141 S CA -0.417 57.799 58.200 0.026 0.000 0.992 141 S CB 2.096 65.303 63.200 0.012 0.000 1.028 141 S HN 0.237 nan 8.310 nan 0.000 0.484 142 V N 3.049 122.989 119.914 0.043 0.000 2.530 142 V HA 0.522 4.642 4.120 0.000 0.000 0.282 142 V C 0.623 176.708 176.094 -0.016 0.000 1.048 142 V CA 0.038 62.369 62.300 0.051 0.000 0.997 142 V CB 1.389 33.292 31.823 0.134 0.000 0.987 142 V HN 0.931 nan 8.190 nan 0.000 0.477 143 T N 6.689 121.225 114.554 -0.030 0.000 2.861 143 T HA 0.754 5.104 4.350 0.000 0.000 0.287 143 T C -1.066 173.582 174.700 -0.087 0.000 1.003 143 T CA -0.490 61.565 62.100 -0.076 0.000 0.977 143 T CB 0.763 69.605 68.868 -0.043 0.000 0.996 143 T HN 0.420 nan 8.240 nan 0.000 0.448 144 L N 3.041 124.183 121.223 -0.135 0.000 2.350 144 L HA 0.919 5.259 4.340 0.000 0.000 0.260 144 L C 0.618 177.613 176.870 0.207 0.000 1.015 144 L CA -1.289 53.516 54.840 -0.058 0.000 0.821 144 L CB 2.301 44.223 42.059 -0.229 0.000 1.370 144 L HN 0.842 nan 8.230 nan 0.000 0.416 145 G N -0.969 108.011 108.800 0.300 0.000 3.042 145 G HA2 0.640 4.600 3.960 0.000 0.000 0.278 145 G HA3 0.640 4.600 3.960 0.000 0.000 0.278 145 G C -1.917 173.099 174.900 0.195 0.000 1.371 145 G CA -0.557 44.769 45.100 0.376 0.000 1.009 145 G HN 0.625 nan 8.290 nan 0.000 0.523 146 c N -0.091 118.568 118.600 0.098 0.000 2.924 146 c HA 0.563 5.133 4.570 0.000 0.000 0.400 146 c C -1.135 172.959 174.090 0.006 0.000 1.032 146 c CA -0.721 55.547 56.329 -0.102 0.000 1.236 146 c CB -0.086 42.163 42.510 -0.435 0.000 1.660 146 c HN 0.828 nan 8.230 nan 0.000 0.510 147 L N 6.433 127.675 121.223 0.031 0.000 2.329 147 L HA 0.921 5.262 4.340 0.000 0.000 0.279 147 L C -0.874 176.001 176.870 0.008 0.000 1.014 147 L CA -0.072 54.817 54.840 0.081 0.000 0.814 147 L CB 1.846 44.005 42.059 0.168 0.000 1.257 147 L HN 0.478 nan 8.230 nan 0.000 0.424 148 V N 5.088 125.015 119.914 0.021 0.000 2.398 148 V HA 0.484 4.604 4.120 0.000 0.000 0.282 148 V C -0.235 175.919 176.094 0.099 0.000 1.014 148 V CA -0.688 61.578 62.300 -0.057 0.000 0.838 148 V CB 1.031 32.760 31.823 -0.157 0.000 1.018 148 V HN 0.791 nan 8.190 nan 0.000 0.432 149 K N 2.380 122.832 120.400 0.086 0.000 2.313 149 K HA 0.733 5.053 4.320 0.000 0.000 0.235 149 K C 0.779 177.554 176.600 0.291 0.000 1.035 149 K CA -0.079 56.346 56.287 0.231 0.000 0.868 149 K CB 1.844 34.472 32.500 0.214 0.000 1.232 149 K HN 0.975 nan 8.250 nan 0.000 0.459 150 G N 2.293 111.262 108.800 0.280 0.000 2.352 150 G HA2 -0.259 3.701 3.960 0.000 0.000 0.283 150 G HA3 -0.259 3.701 3.960 0.000 0.000 0.283 150 G C -0.794 174.305 174.900 0.331 0.000 0.946 150 G CA 1.371 46.613 45.100 0.238 0.000 1.317 150 G HN 0.585 nan 8.290 nan 0.000 0.478 151 Y N -1.547 118.889 120.300 0.227 0.000 2.705 151 Y HA 0.881 5.431 4.550 0.000 0.000 0.332 151 Y C -0.683 175.470 175.900 0.422 0.000 1.157 151 Y CA -2.657 55.605 58.100 0.270 0.000 1.091 151 Y CB 1.457 40.057 38.460 0.234 0.000 1.301 151 Y HN 0.627 nan 8.280 nan 0.000 0.488 152 F N 1.753 121.907 119.950 0.339 0.000 2.704 152 F HA 0.649 5.176 4.527 0.000 0.000 0.312 152 F C -3.197 172.774 175.800 0.284 0.000 1.108 152 F CA -1.635 56.462 58.000 0.161 0.000 1.005 152 F CB 2.231 41.311 39.000 0.134 0.000 1.277 152 F HN 0.439 nan 8.300 nan 0.000 0.445 153 P HA 0.316 nan 4.420 nan 0.000 0.330 153 P C -1.159 175.717 177.300 -0.706 0.000 1.274 153 P CA -0.346 61.985 63.100 -1.282 0.000 0.802 153 P CB 1.057 31.636 31.700 -1.869 0.000 1.384 154 E N 0.154 119.894 120.200 -0.767 0.000 2.437 154 E HA 0.114 4.464 4.350 0.000 0.000 0.263 154 E C -1.784 174.629 176.600 -0.311 0.000 1.030 154 E CA -0.468 55.663 56.400 -0.448 0.000 0.934 154 E CB -0.701 28.802 29.700 -0.327 0.000 0.943 154 E HN 0.376 nan 8.360 nan 0.000 0.444 155 P HA 0.410 nan 4.420 nan 0.000 0.349 155 P C -0.762 176.347 177.300 -0.318 0.000 1.263 155 P CA -0.514 62.462 63.100 -0.208 0.000 0.783 155 P CB 0.713 32.336 31.700 -0.129 0.000 1.657 156 V N -5.854 113.907 119.914 -0.255 0.000 3.077 156 V HA 0.623 4.743 4.120 0.000 0.000 0.299 156 V C -1.201 174.783 176.094 -0.183 0.000 1.276 156 V CA -0.579 61.527 62.300 -0.323 0.000 0.993 156 V CB 1.261 32.784 31.823 -0.501 0.000 1.076 156 V HN 0.424 nan 8.190 nan 0.000 0.434 157 T N 4.592 119.057 114.554 -0.149 0.000 2.788 157 T HA 0.610 4.960 4.350 0.000 0.000 0.296 157 T C -0.433 174.205 174.700 -0.103 0.000 1.009 157 T CA -0.126 61.915 62.100 -0.099 0.000 0.949 157 T CB 1.036 69.863 68.868 -0.068 0.000 0.946 157 T HN 0.830 nan 8.240 nan 0.000 0.453 158 L N 3.492 124.659 121.223 -0.093 0.000 2.334 158 L HA 0.785 5.125 4.340 0.000 0.000 0.277 158 L C 0.157 176.991 176.870 -0.060 0.000 1.075 158 L CA 0.041 54.816 54.840 -0.108 0.000 0.804 158 L CB 1.488 43.486 42.059 -0.102 0.000 1.174 158 L HN 0.652 nan 8.230 nan 0.000 0.438 159 T N 2.082 116.581 114.554 -0.091 0.000 2.843 159 T HA 0.511 4.861 4.350 0.000 0.000 0.302 159 T C -2.068 172.604 174.700 -0.048 0.000 1.232 159 T CA -0.459 61.649 62.100 0.013 0.000 1.009 159 T CB 0.774 69.662 68.868 0.033 0.000 1.254 159 T HN 0.491 nan 8.240 nan 0.000 0.504 160 W N 1.980 123.258 121.300 -0.037 0.000 2.475 160 W HA 0.569 5.229 4.660 0.000 0.000 0.317 160 W C 0.680 177.189 176.519 -0.017 0.000 1.046 160 W CA -0.551 56.776 57.345 -0.030 0.000 1.215 160 W CB -0.066 29.368 29.460 -0.044 0.000 1.335 160 W HN 0.974 nan 8.180 nan 0.000 0.471 161 N N 2.584 121.394 118.700 0.183 0.000 2.738 161 N HA -0.297 4.443 4.740 0.000 0.000 0.249 161 N C 0.658 176.213 175.510 0.075 0.000 1.047 161 N CA 0.764 53.885 53.050 0.119 0.000 0.707 161 N CB -0.756 37.809 38.487 0.130 0.000 0.937 161 N HN 0.571 nan 8.380 nan 0.000 0.545 162 S N -3.391 112.337 115.700 0.047 0.000 2.314 162 S HA -0.307 4.163 4.470 0.000 0.000 0.232 162 S C 1.362 175.981 174.600 0.031 0.000 1.223 162 S CA 2.386 60.602 58.200 0.026 0.000 1.673 162 S CB -1.067 62.147 63.200 0.022 0.000 2.201 162 S HN 1.180 nan 8.310 nan 0.000 0.619 163 G N -1.491 107.338 108.800 0.049 0.000 3.859 163 G HA2 0.049 4.010 3.960 0.000 0.000 0.220 163 G HA3 0.049 4.010 3.960 0.000 0.000 0.220 163 G C 0.567 175.494 174.900 0.044 0.000 0.892 163 G CA 0.730 45.857 45.100 0.044 0.000 0.858 163 G HN 0.571 nan 8.290 nan 0.000 0.625 164 S N -0.212 115.518 115.700 0.050 0.000 2.447 164 S HA 0.162 4.632 4.470 0.000 0.000 0.233 164 S C 0.523 175.147 174.600 0.041 0.000 1.006 164 S CA 0.656 58.882 58.200 0.042 0.000 0.957 164 S CB 0.175 63.404 63.200 0.047 0.000 0.773 164 S HN 0.303 nan 8.310 nan 0.000 0.507 165 L N 1.409 122.669 121.223 0.062 0.000 2.325 165 L HA 0.504 4.844 4.340 0.000 0.000 0.281 165 L C 0.475 177.347 176.870 0.003 0.000 1.004 165 L CA 0.004 54.863 54.840 0.032 0.000 0.823 165 L CB 1.581 43.677 42.059 0.063 0.000 1.236 165 L HN 0.096 nan 8.230 nan 0.000 0.415 166 S N 0.496 116.162 115.700 -0.057 0.000 4.193 166 S HA 0.078 4.548 4.470 0.000 0.000 0.211 166 S C 0.604 175.121 174.600 -0.139 0.000 1.162 166 S CA 0.404 58.556 58.200 -0.080 0.000 1.039 166 S CB -0.334 62.840 63.200 -0.045 0.000 1.371 166 S HN 0.507 nan 8.310 nan 0.000 0.550 167 S N 2.179 117.814 115.700 -0.109 0.000 3.211 167 S HA 0.325 4.795 4.470 0.000 0.000 0.375 167 S C 1.068 175.574 174.600 -0.156 0.000 0.945 167 S CA 1.063 59.196 58.200 -0.113 0.000 1.951 167 S CB -1.696 61.459 63.200 -0.075 0.000 1.183 167 S HN 2.052 nan 8.310 nan 0.000 0.649 168 G N 2.429 111.100 108.800 -0.215 0.000 2.215 168 G HA2 -0.181 3.780 3.960 0.000 0.000 0.198 168 G HA3 -0.181 3.780 3.960 0.000 0.000 0.198 168 G C -0.019 174.619 174.900 -0.436 0.000 1.047 168 G CA -0.188 44.748 45.100 -0.274 0.000 0.747 168 G HN 1.180 nan 8.290 nan 0.000 0.495 169 V N -0.060 119.551 119.914 -0.505 0.000 2.904 169 V HA 0.823 4.943 4.120 0.000 0.000 0.305 169 V C 0.125 175.768 176.094 -0.750 0.000 1.067 169 V CA -0.510 61.490 62.300 -0.501 0.000 1.044 169 V CB 1.275 32.927 31.823 -0.284 0.000 1.050 169 V HN 0.451 nan 8.190 nan 0.000 0.475 170 H N 1.801 120.755 119.070 -0.194 0.000 3.172 170 H HA 0.455 5.011 4.556 0.000 0.000 0.322 170 H C -0.756 174.303 175.328 -0.449 0.000 1.003 170 H CA -0.401 55.424 56.048 -0.372 0.000 1.466 170 H CB 1.497 30.982 29.762 -0.462 0.000 1.673 170 H HN 0.626 nan 8.280 nan 0.000 0.512 171 T N 4.225 118.602 114.554 -0.295 0.000 2.770 171 T HA 0.302 4.652 4.350 0.000 0.000 0.297 171 T C -0.176 174.399 174.700 -0.208 0.000 0.997 171 T CA -0.622 61.378 62.100 -0.167 0.000 0.949 171 T CB -0.029 68.826 68.868 -0.020 0.000 0.941 171 T HN 0.233 nan 8.240 nan 0.000 0.457 172 F N 3.534 123.555 119.950 0.118 0.000 2.412 172 F HA 0.369 4.896 4.527 0.000 0.000 0.348 172 F C -1.685 174.175 175.800 0.099 0.000 1.102 172 F CA -2.574 55.486 58.000 0.100 0.000 1.196 172 F CB 0.014 39.069 39.000 0.091 0.000 1.144 172 F HN 0.316 nan 8.300 nan 0.000 0.541 173 P HA 0.011 nan 4.420 nan 0.000 0.261 173 P C -0.484 176.938 177.300 0.204 0.000 1.173 173 P CA -0.020 63.190 63.100 0.183 0.000 0.760 173 P CB 0.274 32.064 31.700 0.150 0.000 0.783 174 A N 3.230 126.181 122.820 0.219 0.000 2.475 174 A HA 0.375 4.695 4.320 0.000 0.000 0.239 174 A C -0.098 177.592 177.584 0.177 0.000 1.087 174 A CA 0.179 52.376 52.037 0.267 0.000 0.779 174 A CB 0.150 19.388 19.000 0.396 0.000 1.036 174 A HN 0.389 nan 8.150 nan 0.000 0.506 175 V N 0.597 120.570 119.914 0.099 0.000 2.888 175 V HA 0.330 4.450 4.120 0.000 0.000 0.309 175 V C -0.766 175.188 176.094 -0.233 0.000 1.114 175 V CA -0.387 61.886 62.300 -0.044 0.000 0.940 175 V CB 1.841 33.667 31.823 0.004 0.000 1.021 175 V HN 0.705 nan 8.190 nan 0.000 0.426 176 L N 4.093 125.126 121.223 -0.317 0.000 2.315 176 L HA 0.411 4.751 4.340 0.000 0.000 0.278 176 L C 0.201 176.945 176.870 -0.210 0.000 1.088 176 L CA -0.169 54.414 54.840 -0.428 0.000 0.899 176 L CB 0.856 42.623 42.059 -0.487 0.000 1.277 176 L HN 0.780 nan 8.230 nan 0.000 0.431 177 Q N 2.011 121.722 119.800 -0.148 0.000 2.344 177 Q HA 0.476 4.816 4.340 0.000 0.000 0.253 177 Q C 0.845 176.804 176.000 -0.069 0.000 1.050 177 Q CA -0.270 55.489 55.803 -0.073 0.000 0.912 177 Q CB 1.059 29.784 28.738 -0.021 0.000 1.258 177 Q HN 0.535 nan 8.270 nan 0.000 0.443 178 S N 2.189 117.851 115.700 -0.063 0.000 4.046 178 S HA -0.255 4.215 4.470 0.000 0.000 0.572 178 S C 0.347 174.901 174.600 -0.077 0.000 2.022 178 S CA 1.667 59.833 58.200 -0.057 0.000 4.201 178 S CB -0.918 62.261 63.200 -0.035 0.000 0.438 178 S HN 0.935 nan 8.310 nan 0.000 0.618 179 D N 1.947 122.311 120.400 -0.061 0.000 2.434 179 D HA 0.377 5.017 4.640 0.000 0.000 0.232 179 D C -0.331 175.960 176.300 -0.016 0.000 1.166 179 D CA 0.236 54.193 54.000 -0.072 0.000 0.830 179 D CB -0.123 40.609 40.800 -0.113 0.000 0.960 179 D HN 0.005 nan 8.370 nan 0.000 0.497 180 L N -0.405 120.812 121.223 -0.010 0.000 2.283 180 L HA 0.444 4.784 4.340 0.000 0.000 0.259 180 L C -0.221 176.607 176.870 -0.070 0.000 1.027 180 L CA -0.892 53.990 54.840 0.071 0.000 0.828 180 L CB 0.925 43.033 42.059 0.082 0.000 1.380 180 L HN -0.072 nan 8.230 nan 0.000 0.425 181 Y N -0.785 119.371 120.300 -0.239 0.000 2.631 181 Y HA 0.694 5.244 4.550 0.000 0.000 0.328 181 Y C -0.008 175.769 175.900 -0.206 0.000 1.118 181 Y CA -0.315 57.528 58.100 -0.429 0.000 1.206 181 Y CB 2.311 40.084 38.460 -1.145 0.000 1.337 181 Y HN 0.510 nan 8.280 nan 0.000 0.515 182 T N 2.123 116.765 114.554 0.145 0.000 3.097 182 T HA 0.551 4.902 4.350 0.000 0.000 0.332 182 T C -1.708 173.195 174.700 0.339 0.000 1.269 182 T CA -0.654 61.625 62.100 0.298 0.000 1.076 182 T CB 1.515 70.478 68.868 0.158 0.000 1.209 182 T HN 0.615 nan 8.240 nan 0.000 0.474 183 L N 1.571 123.001 121.223 0.346 0.000 2.491 183 L HA 0.924 5.264 4.340 0.000 0.000 0.254 183 L C -1.480 175.515 176.870 0.210 0.000 1.048 183 L CA -0.442 54.562 54.840 0.274 0.000 0.855 183 L CB 2.182 44.409 42.059 0.280 0.000 1.466 183 L HN 1.006 nan 8.230 nan 0.000 0.409 184 S N 0.428 116.277 115.700 0.248 0.000 2.558 184 S HA 0.611 5.081 4.470 0.000 0.000 0.277 184 S C -1.321 173.494 174.600 0.358 0.000 1.143 184 S CA -0.608 57.742 58.200 0.250 0.000 0.865 184 S CB 1.450 64.791 63.200 0.235 0.000 1.102 184 S HN 0.757 nan 8.310 nan 0.000 0.454 185 S N 0.928 116.814 115.700 0.309 0.000 2.566 185 S HA 0.903 5.373 4.470 0.000 0.000 0.298 185 S C -0.542 174.399 174.600 0.569 0.000 1.083 185 S CA -0.229 58.207 58.200 0.393 0.000 0.978 185 S CB 1.373 64.810 63.200 0.396 0.000 1.073 185 S HN 1.480 nan 8.310 nan 0.000 0.491 186 S N 1.758 117.724 115.700 0.443 0.000 2.566 186 S HA 0.892 5.362 4.470 0.000 0.000 0.298 186 S C -1.041 173.492 174.600 -0.112 0.000 1.083 186 S CA -0.713 57.666 58.200 0.298 0.000 0.978 186 S CB 1.601 64.977 63.200 0.294 0.000 1.073 186 S HN 0.692 nan 8.310 nan 0.000 0.491 187 V N 1.022 120.648 119.914 -0.478 0.000 3.012 187 V HA 0.697 4.817 4.120 0.000 0.000 0.307 187 V C -1.276 174.560 176.094 -0.430 0.000 1.166 187 V CA -0.425 61.435 62.300 -0.734 0.000 0.974 187 V CB 2.810 33.630 31.823 -1.672 0.000 1.040 187 V HN 1.154 nan 8.190 nan 0.000 0.428 188 T N 3.969 118.351 114.554 -0.285 0.000 2.934 188 T HA 0.589 4.939 4.350 0.000 0.000 0.328 188 T C -0.573 174.051 174.700 -0.127 0.000 1.068 188 T CA -0.370 61.636 62.100 -0.156 0.000 1.018 188 T CB 1.103 69.929 68.868 -0.071 0.000 1.009 188 T HN 0.424 nan 8.240 nan 0.000 0.471 189 V N 2.011 121.861 119.914 -0.106 0.000 2.966 189 V HA 0.490 4.610 4.120 0.000 0.000 0.317 189 V C 0.841 176.938 176.094 0.004 0.000 1.070 189 V CA -1.036 61.236 62.300 -0.047 0.000 1.008 189 V CB 1.554 33.367 31.823 -0.016 0.000 1.070 189 V HN 0.810 nan 8.190 nan 0.000 0.457 190 T N 2.035 116.603 114.554 0.024 0.000 2.888 190 T HA 0.062 4.412 4.350 0.000 0.000 0.301 190 T C 1.512 176.253 174.700 0.069 0.000 1.001 190 T CA 0.517 62.639 62.100 0.037 0.000 1.147 190 T CB 0.857 69.745 68.868 0.033 0.000 0.931 190 T HN 1.073 nan 8.240 nan 0.000 0.541 191 S N 3.299 119.038 115.700 0.066 0.000 2.399 191 S HA -0.244 4.226 4.470 0.000 0.000 0.235 191 S C 2.207 176.861 174.600 0.090 0.000 1.063 191 S CA 1.934 60.185 58.200 0.085 0.000 1.070 191 S CB -0.783 62.453 63.200 0.060 0.000 0.904 191 S HN 0.619 nan 8.310 nan 0.000 0.456 192 S N 1.965 117.703 115.700 0.064 0.000 2.356 192 S HA -0.101 4.369 4.470 0.000 0.000 0.223 192 S C 2.307 176.947 174.600 0.067 0.000 1.032 192 S CA 1.730 59.961 58.200 0.052 0.000 1.005 192 S CB -1.037 62.184 63.200 0.036 0.000 0.867 192 S HN 0.930 nan 8.310 nan 0.000 0.449 193 T N -1.511 113.098 114.554 0.092 0.000 2.942 193 T HA -0.003 4.347 4.350 0.000 0.000 0.265 193 T C 0.860 175.682 174.700 0.202 0.000 1.062 193 T CA 0.350 62.519 62.100 0.114 0.000 1.139 193 T CB -0.159 68.768 68.868 0.098 0.000 0.883 193 T HN 0.405 nan 8.240 nan 0.000 0.468 194 W N 2.323 123.636 121.300 0.022 0.000 1.705 194 W HA 0.320 4.980 4.660 0.000 0.000 0.634 194 W C -1.612 174.925 176.519 0.030 0.000 1.570 194 W CA -0.609 56.757 57.345 0.034 0.000 1.631 194 W CB -0.744 28.744 29.460 0.045 0.000 3.266 194 W HN -0.039 nan 8.180 nan 0.000 0.778 195 P HA -0.451 nan 4.420 nan 0.000 0.241 195 P C 1.541 178.531 177.300 -0.516 0.000 0.738 195 P CA 3.845 66.606 63.100 -0.565 0.000 1.075 195 P CB -1.560 30.021 31.700 -0.197 0.000 0.728 196 S N -0.008 115.554 115.700 -0.229 0.000 2.489 196 S HA -0.296 4.174 4.470 0.000 0.000 0.261 196 S C 1.130 175.642 174.600 -0.147 0.000 1.059 196 S CA 1.772 59.885 58.200 -0.146 0.000 1.372 196 S CB -1.546 61.619 63.200 -0.059 0.000 1.253 196 S HN 0.532 nan 8.310 nan 0.000 0.432 197 Q N 2.365 122.130 119.800 -0.057 0.000 2.314 197 Q HA 0.313 4.654 4.340 0.000 0.000 0.258 197 Q C -0.442 175.597 176.000 0.065 0.000 0.954 197 Q CA -0.321 55.489 55.803 0.013 0.000 0.890 197 Q CB 0.628 29.408 28.738 0.070 0.000 1.210 197 Q HN 0.713 nan 8.270 nan 0.000 0.410 198 S N 3.884 119.641 115.700 0.096 0.000 2.617 198 S HA 0.554 5.025 4.470 0.000 0.000 0.269 198 S C -0.002 174.837 174.600 0.398 0.000 1.292 198 S CA -0.677 57.665 58.200 0.238 0.000 1.010 198 S CB 0.752 64.035 63.200 0.138 0.000 0.944 198 S HN 0.594 nan 8.310 nan 0.000 0.536 199 I N 1.458 122.355 120.570 0.546 0.000 2.503 199 I HA 0.219 4.389 4.170 0.000 0.000 0.282 199 I C -0.440 175.829 176.117 0.252 0.000 1.059 199 I CA -0.581 60.932 61.300 0.356 0.000 1.081 199 I CB 1.822 40.018 38.000 0.327 0.000 1.210 199 I HN 0.675 nan 8.210 nan 0.000 0.450 200 T N 1.369 116.016 114.554 0.155 0.000 2.749 200 T HA 0.157 4.507 4.350 0.000 0.000 0.295 200 T C -0.094 174.583 174.700 -0.038 0.000 0.936 200 T CA -0.503 61.633 62.100 0.060 0.000 1.060 200 T CB 1.100 69.996 68.868 0.047 0.000 0.904 200 T HN 0.582 nan 8.240 nan 0.000 0.500 201 c N 6.353 124.853 118.600 -0.166 0.000 2.289 201 c HA 0.234 4.804 4.570 0.000 0.000 0.340 201 c C 0.479 174.406 174.090 -0.272 0.000 1.152 201 c CA -1.052 55.042 56.329 -0.391 0.000 1.650 201 c CB -1.884 40.243 42.510 -0.638 0.000 2.203 201 c HN 0.833 nan 8.230 nan 0.000 0.511 202 N N 5.630 124.203 118.700 -0.212 0.000 2.437 202 N HA 0.355 5.095 4.740 0.000 0.000 0.243 202 N C -0.879 174.544 175.510 -0.144 0.000 1.041 202 N CA -0.258 52.713 53.050 -0.132 0.000 0.940 202 N CB 1.245 39.690 38.487 -0.070 0.000 1.133 202 N HN 0.377 nan 8.380 nan 0.000 0.506 203 V N 0.407 120.238 119.914 -0.138 0.000 2.735 203 V HA 0.851 4.971 4.120 0.000 0.000 0.310 203 V C -0.201 175.830 176.094 -0.105 0.000 1.061 203 V CA -0.984 61.232 62.300 -0.140 0.000 0.913 203 V CB 1.690 33.407 31.823 -0.176 0.000 1.005 203 V HN 0.797 nan 8.190 nan 0.000 0.428 204 A N 1.813 124.573 122.820 -0.100 0.000 2.486 204 A HA 0.747 5.067 4.320 0.000 0.000 0.300 204 A C -1.415 176.133 177.584 -0.060 0.000 1.048 204 A CA -0.505 51.495 52.037 -0.063 0.000 0.696 204 A CB 1.621 20.594 19.000 -0.045 0.000 1.278 204 A HN 0.911 nan 8.150 nan 0.000 0.405 205 H N 4.021 123.018 119.070 -0.121 0.000 2.481 205 H HA 0.457 5.013 4.556 0.000 0.000 0.333 205 H C -2.054 173.228 175.328 -0.076 0.000 1.066 205 H CA -2.054 53.923 56.048 -0.119 0.000 1.209 205 H CB 2.268 31.957 29.762 -0.122 0.000 1.445 205 H HN 0.386 nan 8.280 nan 0.000 0.488 206 P HA -0.071 nan 4.420 nan 0.000 0.213 206 P C 1.039 178.464 177.300 0.207 0.000 1.170 206 P CA 1.449 64.633 63.100 0.141 0.000 0.889 206 P CB 0.052 31.770 31.700 0.030 0.000 0.782 207 A N 0.095 123.123 122.820 0.346 0.000 2.178 207 A HA -0.101 4.219 4.320 0.000 0.000 0.218 207 A C 2.333 179.864 177.584 -0.089 0.000 1.157 207 A CA 2.022 54.137 52.037 0.130 0.000 0.689 207 A CB -1.166 17.952 19.000 0.197 0.000 0.787 207 A HN 0.438 nan 8.150 nan 0.000 0.465 208 S N -2.258 113.293 115.700 -0.249 0.000 2.620 208 S HA 0.219 4.689 4.470 0.000 0.000 0.234 208 S C 0.588 175.131 174.600 -0.095 0.000 1.064 208 S CA 0.984 59.026 58.200 -0.263 0.000 0.920 208 S CB -0.037 62.894 63.200 -0.449 0.000 0.826 208 S HN 0.946 nan 8.310 nan 0.000 0.557 209 S N 1.094 116.775 115.700 -0.033 0.000 4.132 209 S HA -0.028 4.442 4.470 0.000 0.000 0.522 209 S C -0.466 174.122 174.600 -0.019 0.000 0.769 209 S CA 0.356 58.551 58.200 -0.008 0.000 1.277 209 S CB -2.309 60.885 63.200 -0.010 0.000 0.762 209 S HN 1.211 nan 8.310 nan 0.000 0.675 210 T N -0.754 113.792 114.554 -0.014 0.000 2.881 210 T HA 0.560 4.910 4.350 0.000 0.000 0.291 210 T C -0.603 174.080 174.700 -0.029 0.000 0.990 210 T CA -1.018 61.066 62.100 -0.026 0.000 0.976 210 T CB 1.648 70.493 68.868 -0.039 0.000 0.970 210 T HN 0.264 nan 8.240 nan 0.000 0.438 211 K N 2.766 123.149 120.400 -0.029 0.000 2.265 211 K HA 0.436 4.756 4.320 0.000 0.000 0.242 211 K C -0.412 176.165 176.600 -0.038 0.000 1.137 211 K CA -0.570 55.697 56.287 -0.034 0.000 1.082 211 K CB 0.402 32.888 32.500 -0.024 0.000 1.731 211 K HN 0.569 nan 8.250 nan 0.000 0.392 212 V N 0.657 120.540 119.914 -0.052 0.000 2.370 212 V HA 0.284 4.404 4.120 0.000 0.000 0.279 212 V C -0.346 175.706 176.094 -0.069 0.000 1.029 212 V CA -0.901 61.366 62.300 -0.055 0.000 0.870 212 V CB 1.318 33.102 31.823 -0.064 0.000 0.984 212 V HN 0.432 nan 8.190 nan 0.000 0.451 213 D N 3.909 124.276 120.400 -0.055 0.000 2.404 213 D HA 0.398 5.038 4.640 0.000 0.000 0.267 213 D C -0.120 176.151 176.300 -0.048 0.000 1.194 213 D CA -0.582 53.380 54.000 -0.063 0.000 0.910 213 D CB 1.803 42.578 40.800 -0.042 0.000 1.090 213 D HN 0.397 nan 8.370 nan 0.000 0.511 214 K N 0.958 121.316 120.400 -0.071 0.000 2.117 214 K HA 0.523 4.843 4.320 0.000 0.000 0.240 214 K C 0.394 176.989 176.600 -0.007 0.000 1.031 214 K CA -0.448 55.818 56.287 -0.035 0.000 0.909 214 K CB 1.542 34.018 32.500 -0.041 0.000 1.097 214 K HN 0.143 nan 8.250 nan 0.000 0.492 215 K N 0.000 120.434 120.400 0.056 0.000 2.780 215 K HA 0.000 4.320 4.320 0.000 0.000 0.191 215 K CA 0.000 56.379 56.287 0.153 0.000 0.838 215 K CB 0.000 32.604 32.500 0.173 0.000 1.064 215 K HN 0.000 nan 8.250 nan 0.000 0.543