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 1gtq_1_A DATA FIRST_RESID 7 DATA SEQUENCE LRRRARLSRL VSFSASHRLH SPSLSAEENL KVFGKCNNPN GHGHNYKVVV DATA SEQUENCE TIHGEIDPVT GMVMNLTDLK EYMEEAIMKP LDHKNLDLDV PYFADVVSTT DATA SEQUENCE ENVAVYIWEN LQRLLPVGAL YKVKVYETDN NIVVYKGE 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.864 176.870 -0.010 0.000 1.165 7 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 7 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 8 R N 1.159 121.651 120.500 -0.013 0.000 2.404 8 R HA 0.276 nan 4.340 nan 0.000 0.291 8 R C 0.043 176.334 176.300 -0.015 0.000 1.025 8 R CA -0.667 55.425 56.100 -0.014 0.000 0.991 8 R CB 0.984 31.274 30.300 -0.016 0.000 1.053 8 R HN 0.154 8.415 8.270 -0.015 0.000 0.479 9 R N 1.611 122.103 120.500 -0.013 0.000 2.694 9 R HA -0.032 nan 4.340 nan 0.000 0.268 9 R C -0.505 175.784 176.300 -0.018 0.000 1.061 9 R CA 0.294 56.386 56.100 -0.013 0.000 1.133 9 R CB 0.935 31.229 30.300 -0.010 0.000 1.020 9 R HN 0.297 8.561 8.270 -0.011 0.000 0.475 10 R N 1.092 121.579 120.500 -0.020 0.000 2.562 10 R HA 0.751 nan 4.340 nan 0.000 0.298 10 R C -1.217 175.071 176.300 -0.021 0.000 0.961 10 R CA -0.591 55.493 56.100 -0.026 0.000 0.881 10 R CB 2.510 32.789 30.300 -0.034 0.000 1.159 10 R HN 0.188 8.447 8.270 -0.017 0.000 0.450 11 A N 4.392 127.203 122.820 -0.016 0.000 2.564 11 A HA 0.525 nan 4.320 nan 0.000 0.288 11 A C -2.429 175.152 177.584 -0.006 0.000 1.164 11 A CA -1.108 50.920 52.037 -0.014 0.000 0.712 11 A CB 3.507 22.504 19.000 -0.006 0.000 1.303 11 A HN 0.918 9.058 8.150 -0.017 0.000 0.418 12 R N -1.706 118.784 120.500 -0.017 0.000 2.445 12 R HA 0.756 nan 4.340 nan 0.000 0.308 12 R C -1.423 174.896 176.300 0.031 0.000 0.961 12 R CA -1.008 55.091 56.100 -0.002 0.000 0.862 12 R CB 1.781 32.037 30.300 -0.072 0.000 1.144 12 R HN 0.248 8.504 8.270 -0.022 0.000 0.447 13 L N 4.977 126.234 121.223 0.057 0.000 2.313 13 L HA 0.379 nan 4.340 nan 0.000 0.283 13 L C -1.982 174.935 176.870 0.078 0.000 1.013 13 L CA -1.035 53.840 54.840 0.059 0.000 0.816 13 L CB 2.965 45.057 42.059 0.055 0.000 1.236 13 L HN 0.848 9.011 8.230 0.074 0.111 0.419 14 S N 5.157 120.902 115.700 0.075 0.000 2.513 14 S HA 0.631 nan 4.470 nan 0.000 0.299 14 S C -1.734 172.913 174.600 0.077 0.000 1.087 14 S CA -1.075 57.178 58.200 0.089 0.000 1.012 14 S CB 2.070 65.328 63.200 0.098 0.000 1.044 14 S HN 0.256 8.605 8.310 0.064 0.000 0.485 15 R N 4.793 125.343 120.500 0.083 0.000 2.561 15 R HA 0.401 nan 4.340 nan 0.000 0.297 15 R C -2.377 173.973 176.300 0.084 0.000 0.969 15 R CA -1.118 55.027 56.100 0.074 0.000 0.879 15 R CB 3.406 33.749 30.300 0.072 0.000 1.178 15 R HN 0.457 8.782 8.270 0.092 0.000 0.445 16 L N 4.437 125.703 121.223 0.071 0.000 2.307 16 L HA 0.730 nan 4.340 nan 0.000 0.282 16 L C -1.659 175.257 176.870 0.076 0.000 1.051 16 L CA -0.712 54.172 54.840 0.073 0.000 0.804 16 L CB 1.749 43.831 42.059 0.039 0.000 1.197 16 L HN 0.130 8.395 8.230 0.059 0.000 0.431 17 V N 5.827 125.802 119.914 0.102 0.000 3.078 17 V HA 0.430 nan 4.120 nan 0.000 0.311 17 V C -2.103 174.079 176.094 0.146 0.000 1.138 17 V CA -1.652 60.722 62.300 0.122 0.000 1.007 17 V CB 4.658 36.567 31.823 0.144 0.000 1.045 17 V HN 1.039 9.194 8.190 0.118 0.106 0.432 18 S N 1.561 117.355 115.700 0.156 0.000 2.541 18 S HA 0.857 nan 4.470 nan 0.000 0.280 18 S C -1.777 172.970 174.600 0.245 0.000 1.112 18 S CA -1.429 56.852 58.200 0.135 0.000 0.925 18 S CB 1.713 64.946 63.200 0.054 0.000 1.067 18 S HN 0.056 8.457 8.310 0.151 0.000 0.479 19 F N 2.141 122.162 119.950 0.118 0.000 2.613 19 F HA 0.584 nan 4.527 nan 0.000 0.310 19 F C -2.650 173.221 175.800 0.119 0.000 1.085 19 F CA -2.212 55.856 58.000 0.113 0.000 0.945 19 F CB 3.195 42.249 39.000 0.090 0.000 1.298 19 F HN 0.873 8.988 8.300 -0.130 0.106 0.455 20 S N -0.004 115.823 115.700 0.211 0.000 2.451 20 S HA 0.777 nan 4.470 nan 0.000 0.301 20 S C -1.732 172.917 174.600 0.080 0.000 1.116 20 S CA -2.278 55.908 58.200 -0.023 0.000 1.093 20 S CB 1.204 64.222 63.200 -0.304 0.000 1.017 20 S HN 0.374 9.195 8.310 0.300 -0.331 0.482 21 A N 5.103 127.992 122.820 0.115 0.000 2.610 21 A HA 0.728 nan 4.320 nan 0.000 0.291 21 A C -2.695 174.936 177.584 0.078 0.000 1.086 21 A CA -0.149 51.984 52.037 0.159 0.000 0.677 21 A CB 3.387 22.607 19.000 0.366 0.000 1.278 21 A HN 0.725 8.901 8.150 0.045 0.000 0.414 22 S N -1.068 114.653 115.700 0.034 0.000 2.638 22 S HA 1.136 nan 4.470 nan 0.000 0.302 22 S C -1.500 173.133 174.600 0.056 0.000 1.096 22 S CA -1.465 56.730 58.200 -0.009 0.000 0.953 22 S CB 2.909 66.077 63.200 -0.054 0.000 1.107 22 S HN 0.407 8.738 8.310 0.035 0.000 0.503 23 H N -4.450 114.457 119.070 -0.272 0.000 2.863 23 H HA 0.665 nan 4.556 nan 0.000 0.274 23 H C -2.923 172.210 175.328 -0.325 0.000 1.457 23 H CA -0.690 55.210 56.048 -0.246 0.000 1.151 23 H CB 2.921 32.561 29.762 -0.203 0.000 1.844 23 H HN 0.732 8.955 8.280 -0.096 0.000 0.562 24 R N -0.544 119.701 120.500 -0.426 0.000 2.522 24 R HA 0.450 nan 4.340 nan 0.000 0.283 24 R C -1.714 174.376 176.300 -0.350 0.000 1.074 24 R CA -1.014 54.865 56.100 -0.369 0.000 0.925 24 R CB 3.745 33.948 30.300 -0.162 0.000 1.205 24 R HN 0.274 8.649 8.270 -0.248 -0.253 0.436 25 L N 6.746 127.730 121.223 -0.399 0.000 2.325 25 L HA 0.186 nan 4.340 nan 0.000 0.284 25 L C -1.305 175.241 176.870 -0.539 0.000 1.089 25 L CA 0.330 54.788 54.840 -0.637 0.000 0.836 25 L CB 0.289 41.783 42.059 -0.941 0.000 1.184 25 L HN 0.584 8.640 8.230 -0.291 0.000 0.444 26 H N 6.471 125.285 119.070 -0.426 0.000 3.099 26 H HA 0.214 nan 4.556 nan 0.000 0.342 26 H C -2.148 173.241 175.328 0.102 0.000 1.054 26 H CA -0.999 55.021 56.048 -0.047 0.000 1.328 26 H CB 2.932 32.686 29.762 -0.013 0.000 1.876 26 H HN 0.087 8.212 8.280 -0.257 0.000 0.495 27 S N 6.206 121.782 115.700 -0.206 0.000 2.433 27 S HA 0.570 nan 4.470 nan 0.000 0.310 27 S C -0.464 173.962 174.600 -0.290 0.000 1.097 27 S CA -3.827 54.309 58.200 -0.107 0.000 1.103 27 S CB 1.476 64.722 63.200 0.076 0.000 0.992 27 S HN 0.824 9.513 8.310 -0.087 -0.431 0.469 28 P HA -0.005 nan 4.420 nan 0.000 0.237 28 P C -0.549 176.745 177.300 -0.011 0.000 1.178 28 P CA 1.318 64.417 63.100 -0.002 0.000 0.766 28 P CB 0.166 31.904 31.700 0.063 0.000 0.876 29 S N -3.022 112.661 115.700 -0.028 0.000 2.575 29 S HA 0.035 nan 4.470 nan 0.000 0.215 29 S C -0.611 173.969 174.600 -0.033 0.000 0.966 29 S CA 0.979 59.167 58.200 -0.019 0.000 0.911 29 S CB 0.915 64.108 63.200 -0.011 0.000 0.780 29 S HN -0.436 7.787 8.310 -0.036 0.065 0.514 30 L N 0.852 122.039 121.223 -0.060 0.000 2.342 30 L HA 0.181 nan 4.340 nan 0.000 0.271 30 L C -1.453 175.395 176.870 -0.038 0.000 1.008 30 L CA -1.156 53.647 54.840 -0.063 0.000 0.818 30 L CB 2.778 44.778 42.059 -0.097 0.000 1.296 30 L HN -0.687 7.316 8.230 -0.091 0.172 0.427 31 S N 1.653 117.344 115.700 -0.014 0.000 2.600 31 S HA 0.064 nan 4.470 nan 0.000 0.265 31 S C 1.309 175.936 174.600 0.044 0.000 1.325 31 S CA -0.624 57.587 58.200 0.018 0.000 1.002 31 S CB 2.201 65.407 63.200 0.011 0.000 0.921 31 S HN 0.066 8.683 8.310 -0.023 -0.321 0.554 32 A N 1.911 124.778 122.820 0.079 0.000 1.948 32 A HA -0.300 nan 4.320 nan 0.000 0.220 32 A C 2.208 179.839 177.584 0.078 0.000 1.177 32 A CA 3.374 55.479 52.037 0.113 0.000 0.636 32 A CB -0.592 18.460 19.000 0.087 0.000 0.815 32 A HN 0.701 8.893 8.150 0.070 0.000 0.449 33 E N -2.307 117.918 120.200 0.042 0.000 2.112 33 E HA -0.286 nan 4.350 nan 0.000 0.190 33 E C 2.642 179.244 176.600 0.004 0.000 0.979 33 E CA 3.372 59.786 56.400 0.023 0.000 0.814 33 E CB -0.414 29.293 29.700 0.011 0.000 0.762 33 E HN -0.023 8.326 8.360 0.035 0.032 0.460 34 E N 0.217 120.410 120.200 -0.012 0.000 2.072 34 E HA -0.338 nan 4.350 nan 0.000 0.190 34 E C 2.406 178.960 176.600 -0.078 0.000 0.982 34 E CA 2.854 59.222 56.400 -0.054 0.000 0.803 34 E CB -0.252 29.407 29.700 -0.068 0.000 0.755 34 E HN -0.556 7.716 8.360 -0.004 0.085 0.453 35 N N 0.421 119.108 118.700 -0.021 0.000 2.104 35 N HA -0.291 nan 4.740 nan 0.000 0.190 35 N C 2.290 177.866 175.510 0.109 0.000 1.024 35 N CA 3.631 56.716 53.050 0.057 0.000 0.853 35 N CB 0.018 38.615 38.487 0.183 0.000 1.008 35 N HN -0.071 8.311 8.380 0.003 0.000 0.424 36 L N -0.144 121.133 121.223 0.091 0.000 2.017 36 L HA -0.346 nan 4.340 nan 0.000 0.208 36 L C 1.661 178.550 176.870 0.032 0.000 1.073 36 L CA 3.301 58.189 54.840 0.081 0.000 0.745 36 L CB -0.083 42.010 42.059 0.056 0.000 0.894 36 L HN -0.361 7.918 8.230 0.083 0.000 0.432 37 K N -0.395 119.997 120.400 -0.013 0.000 2.057 37 K HA -0.315 nan 4.320 nan 0.000 0.207 37 K C 1.759 178.305 176.600 -0.090 0.000 1.049 37 K CA 3.388 59.649 56.287 -0.043 0.000 0.931 37 K CB 0.067 32.536 32.500 -0.052 0.000 0.714 37 K HN -0.560 7.683 8.250 -0.012 0.000 0.440 38 V N -1.601 118.198 119.914 -0.192 0.000 2.407 38 V HA -0.200 nan 4.120 nan 0.000 0.245 38 V C 1.942 177.843 176.094 -0.322 0.000 1.041 38 V CA 3.103 65.178 62.300 -0.375 0.000 1.040 38 V CB 0.365 31.747 31.823 -0.735 0.000 0.671 38 V HN 0.124 8.094 8.190 -0.188 0.108 0.455 39 F N -3.233 116.721 119.950 0.007 0.000 2.746 39 F HA 0.245 nan 4.527 nan 0.000 0.297 39 F C 0.909 176.709 175.800 0.000 0.000 1.113 39 F CA -0.480 57.527 58.000 0.012 0.000 1.367 39 F CB 0.121 39.137 39.000 0.027 0.000 1.111 39 F HN 0.248 8.400 8.300 -0.066 0.109 0.590 40 G N 0.810 109.700 108.800 0.151 0.000 2.634 40 G HA2 -0.530 nan 3.960 nan 0.000 0.309 40 G HA3 -0.530 nan 3.960 nan 0.000 0.309 40 G C 0.453 175.391 174.900 0.062 0.000 1.265 40 G CA 1.262 46.410 45.100 0.079 0.000 0.998 40 G HN 0.079 8.336 8.290 0.116 0.102 0.551 41 K N 2.613 123.019 120.400 0.010 0.000 2.211 41 K HA -0.222 nan 4.320 nan 0.000 0.204 41 K C 2.394 178.933 176.600 -0.103 0.000 1.047 41 K CA 2.693 58.953 56.287 -0.045 0.000 0.935 41 K CB -0.098 32.354 32.500 -0.081 0.000 0.728 41 K HN 0.300 8.555 8.250 0.008 0.000 0.452 42 C N -1.479 117.767 119.300 -0.092 0.000 2.491 42 C HA -0.075 nan 4.460 nan 0.000 0.277 42 C C 0.479 175.474 174.990 0.008 0.000 1.455 42 C CA 1.953 60.891 59.018 -0.134 0.000 1.758 42 C CB -2.187 25.526 27.740 -0.044 0.000 1.745 42 C HN -0.136 8.048 8.230 -0.012 0.039 0.558 43 N N -0.181 118.554 118.700 0.059 0.000 2.336 43 N HA -0.070 nan 4.740 nan 0.000 0.189 43 N C -1.046 174.499 175.510 0.058 0.000 1.113 43 N CA 0.106 53.214 53.050 0.097 0.000 0.858 43 N CB 0.719 39.338 38.487 0.219 0.000 0.970 43 N HN 0.074 8.324 8.380 0.073 0.173 0.471 44 N N 4.315 123.039 118.700 0.040 0.000 2.132 44 N HA -0.135 nan 4.740 nan 0.000 0.280 44 N C -0.138 175.377 175.510 0.008 0.000 1.318 44 N CA -0.398 52.667 53.050 0.025 0.000 0.822 44 N CB 0.281 38.786 38.487 0.030 0.000 1.058 44 N HN -0.566 7.659 8.380 0.027 0.171 0.489 45 P HA -0.245 nan 4.420 nan 0.000 0.217 45 P C -0.221 177.052 177.300 -0.045 0.000 1.151 45 P CA 2.438 65.511 63.100 -0.044 0.000 0.849 45 P CB -0.097 31.579 31.700 -0.040 0.000 0.787 46 N N -2.628 116.057 118.700 -0.025 0.000 2.398 46 N HA -0.082 nan 4.740 nan 0.000 0.188 46 N C 0.327 175.819 175.510 -0.029 0.000 1.122 46 N CA -0.032 53.002 53.050 -0.026 0.000 0.866 46 N CB 0.702 39.179 38.487 -0.017 0.000 0.970 46 N HN -0.326 8.045 8.380 -0.015 0.000 0.462 47 G N -0.624 108.162 108.800 -0.024 0.000 2.728 47 G HA2 -0.375 nan 3.960 nan 0.000 0.294 47 G HA3 -0.375 nan 3.960 nan 0.000 0.294 47 G C -1.957 172.954 174.900 0.017 0.000 1.342 47 G CA -0.046 45.021 45.100 -0.054 0.000 0.866 47 G HN -0.277 7.830 8.290 -0.012 0.177 0.534 48 H N -3.858 115.161 119.070 -0.085 0.000 2.883 48 H HA 0.347 nan 4.556 nan 0.000 0.277 48 H C -2.219 173.038 175.328 -0.119 0.000 1.451 48 H CA -1.277 54.702 56.048 -0.116 0.000 1.157 48 H CB 2.335 32.012 29.762 -0.141 0.000 1.851 48 H HN 0.318 8.334 8.280 -0.439 0.000 0.566 49 G N -3.579 105.062 108.800 -0.265 0.000 2.682 49 G HA2 0.558 nan 3.960 nan 0.000 0.290 49 G HA3 0.558 nan 3.960 nan 0.000 0.290 49 G C -2.144 172.322 174.900 -0.724 0.000 1.425 49 G CA 0.111 44.984 45.100 -0.378 0.000 0.807 49 G HN 0.163 8.352 8.290 -0.168 0.000 0.482 50 H N -3.555 115.365 119.070 -0.250 0.000 3.016 50 H HA 0.281 nan 4.556 nan 0.000 0.362 50 H C -1.443 173.628 175.328 -0.429 0.000 1.233 50 H CA -0.780 55.003 56.048 -0.442 0.000 1.124 50 H CB 4.683 33.874 29.762 -0.952 0.000 1.850 50 H HN 0.789 8.922 8.280 -0.244 0.000 0.549 51 N N 0.866 119.427 118.700 -0.232 0.000 2.589 51 N HA 0.275 nan 4.740 nan 0.000 0.232 51 N C -0.927 174.408 175.510 -0.292 0.000 1.015 51 N CA -0.780 52.150 53.050 -0.200 0.000 0.931 51 N CB 0.063 38.481 38.487 -0.115 0.000 1.150 51 N HN 0.340 8.612 8.380 -0.179 0.000 0.512 52 Y N 3.811 123.806 120.300 -0.508 0.000 2.359 52 Y HA -0.150 nan 4.550 nan 0.000 0.330 52 Y C -1.287 174.375 175.900 -0.397 0.000 1.143 52 Y CA 0.432 58.181 58.100 -0.584 0.000 1.318 52 Y CB 1.366 39.096 38.460 -1.217 0.000 1.234 52 Y HN 0.804 8.832 8.280 -0.419 0.000 0.522 53 K N 2.280 122.689 120.400 0.016 0.000 2.244 53 K HA 0.728 nan 4.320 nan 0.000 0.260 53 K C -2.130 174.597 176.600 0.211 0.000 0.951 53 K CA -1.175 55.139 56.287 0.045 0.000 0.826 53 K CB 2.797 35.231 32.500 -0.110 0.000 1.108 53 K HN 0.331 8.634 8.250 0.088 0.000 0.433 54 V N 6.827 126.868 119.914 0.212 0.000 2.483 54 V HA 0.695 nan 4.120 nan 0.000 0.297 54 V C -1.484 174.735 176.094 0.208 0.000 1.027 54 V CA -1.188 61.266 62.300 0.257 0.000 0.855 54 V CB 2.435 34.433 31.823 0.291 0.000 0.995 54 V HN 0.885 9.071 8.190 0.170 0.106 0.424 55 V N 7.736 127.787 119.914 0.227 0.000 2.370 55 V HA 0.599 nan 4.120 nan 0.000 0.283 55 V C -1.266 174.926 176.094 0.163 0.000 1.023 55 V CA -1.167 61.244 62.300 0.184 0.000 0.857 55 V CB 0.978 32.929 31.823 0.212 0.000 0.985 55 V HN 0.747 9.097 8.190 0.267 0.000 0.443 56 V N 9.343 129.337 119.914 0.134 0.000 2.370 56 V HA 0.529 nan 4.120 nan 0.000 0.283 56 V C -0.954 175.209 176.094 0.115 0.000 1.023 56 V CA -1.083 61.286 62.300 0.115 0.000 0.857 56 V CB 1.512 33.385 31.823 0.083 0.000 0.985 56 V HN 0.714 8.978 8.190 0.124 0.000 0.443 57 T N 10.405 125.042 114.554 0.137 0.000 2.771 57 T HA 0.737 nan 4.350 nan 0.000 0.281 57 T C -1.496 173.313 174.700 0.181 0.000 0.982 57 T CA -0.700 61.503 62.100 0.173 0.000 0.978 57 T CB 0.707 69.732 68.868 0.263 0.000 0.930 57 T HN 0.740 9.064 8.240 0.139 0.000 0.447 58 I N 5.629 126.292 120.570 0.155 0.000 2.648 58 I HA 0.863 nan 4.170 nan 0.000 0.304 58 I C -1.576 174.671 176.117 0.216 0.000 1.009 58 I CA -2.420 58.979 61.300 0.164 0.000 1.114 58 I CB 2.912 40.966 38.000 0.090 0.000 1.293 58 I HN 1.113 9.292 8.210 0.131 0.110 0.449 59 H N 1.721 120.806 119.070 0.026 0.000 2.851 59 H HA 0.796 nan 4.556 nan 0.000 0.372 59 H C -1.297 174.016 175.328 -0.026 0.000 1.158 59 H CA -2.636 53.389 56.048 -0.039 0.000 1.159 59 H CB 3.377 33.054 29.762 -0.141 0.000 1.757 59 H HN 0.571 9.124 8.280 0.456 0.000 0.546 60 G N 1.219 109.969 108.800 -0.084 0.000 2.340 60 G HA2 0.134 nan 3.960 nan 0.000 0.299 60 G HA3 0.134 nan 3.960 nan 0.000 0.299 60 G C -3.131 171.724 174.900 -0.075 0.000 1.291 60 G CA 0.115 45.130 45.100 -0.142 0.000 0.841 60 G HN 0.057 8.342 8.290 -0.008 0.000 0.500 61 E N -0.499 119.662 120.200 -0.065 0.000 2.343 61 E HA 0.437 nan 4.350 nan 0.000 0.269 61 E C -0.309 176.276 176.600 -0.025 0.000 1.047 61 E CA -0.714 55.662 56.400 -0.041 0.000 0.874 61 E CB 1.382 31.059 29.700 -0.038 0.000 1.033 61 E HN 0.124 8.440 8.360 -0.073 0.000 0.409 62 I N 3.179 123.739 120.570 -0.017 0.000 2.436 62 I HA -0.223 nan 4.170 nan 0.000 0.289 62 I C 0.003 176.115 176.117 -0.009 0.000 1.083 62 I CA 0.162 61.456 61.300 -0.009 0.000 1.372 62 I CB -0.008 37.989 38.000 -0.006 0.000 1.408 62 I HN 0.464 8.663 8.210 -0.018 0.000 0.516 63 D N 9.681 130.078 120.400 -0.006 0.000 2.487 63 D HA -0.025 nan 4.640 nan 0.000 0.243 63 D C 0.089 176.386 176.300 -0.004 0.000 1.154 63 D CA -0.692 53.304 54.000 -0.006 0.000 0.876 63 D CB 1.753 42.552 40.800 -0.003 0.000 1.161 63 D HN 0.011 8.269 8.370 -0.004 0.109 0.478 64 P HA -0.183 nan 4.420 nan 0.000 0.220 64 P C -0.093 177.205 177.300 -0.003 0.000 1.148 64 P CA 1.813 64.910 63.100 -0.004 0.000 0.803 64 P CB 0.113 31.810 31.700 -0.005 0.000 0.782 65 V N -1.789 118.124 119.914 -0.003 0.000 2.581 65 V HA -0.002 nan 4.120 nan 0.000 0.240 65 V C 1.700 177.794 176.094 -0.001 0.000 1.054 65 V CA 1.665 63.964 62.300 -0.002 0.000 1.076 65 V CB 0.961 32.783 31.823 -0.002 0.000 0.748 65 V HN 0.157 8.593 8.190 -0.003 -0.248 0.474 66 T N -2.784 111.770 114.554 -0.001 0.000 3.067 66 T HA 0.113 nan 4.350 nan 0.000 0.261 66 T C 1.459 176.160 174.700 0.002 0.000 1.110 66 T CA 0.275 62.376 62.100 0.001 0.000 1.113 66 T CB 0.492 69.361 68.868 0.001 0.000 0.917 66 T HN -0.056 8.498 8.240 -0.001 -0.314 0.499 67 G N 3.293 112.094 108.800 0.001 0.000 2.153 67 G HA2 -0.436 nan 3.960 nan 0.000 0.252 67 G HA3 -0.436 nan 3.960 nan 0.000 0.252 67 G C -1.305 173.597 174.900 0.004 0.000 0.994 67 G CA 0.402 45.504 45.100 0.002 0.000 0.698 67 G HN 0.069 8.359 8.290 -0.000 0.000 0.521 68 M N -1.383 118.219 119.600 0.005 0.000 2.456 68 M HA 0.170 nan 4.480 nan 0.000 0.324 68 M C 0.280 176.585 176.300 0.008 0.000 1.124 68 M CA -1.124 54.181 55.300 0.009 0.000 0.959 68 M CB 2.374 34.981 32.600 0.011 0.000 1.692 68 M HN -0.823 7.429 8.290 0.003 0.039 0.444 69 V N 2.758 122.679 119.914 0.012 0.000 2.535 69 V HA -0.150 nan 4.120 nan 0.000 0.246 69 V C 0.191 176.296 176.094 0.018 0.000 1.045 69 V CA 1.993 64.299 62.300 0.010 0.000 1.058 69 V CB 0.330 32.163 31.823 0.017 0.000 0.689 69 V HN 0.488 8.688 8.190 0.016 0.000 0.461 70 M N -2.540 117.077 119.600 0.030 0.000 2.414 70 M HA 0.132 nan 4.480 nan 0.000 0.287 70 M C -2.140 174.184 176.300 0.040 0.000 1.181 70 M CA -0.609 54.717 55.300 0.044 0.000 0.933 70 M CB 3.297 35.938 32.600 0.068 0.000 1.732 70 M HN -0.792 7.516 8.290 0.029 0.000 0.486 71 N N 3.249 121.970 118.700 0.035 0.000 2.452 71 N HA -0.009 nan 4.740 nan 0.000 0.266 71 N C 0.816 176.340 175.510 0.023 0.000 1.175 71 N CA 0.153 53.215 53.050 0.020 0.000 0.945 71 N CB 0.333 38.823 38.487 0.005 0.000 1.063 71 N HN 0.301 8.705 8.380 0.040 0.000 0.472 72 L N 5.357 126.592 121.223 0.021 0.000 2.129 72 L HA -0.410 nan 4.340 nan 0.000 0.212 72 L C 1.442 178.317 176.870 0.009 0.000 1.087 72 L CA 2.941 57.795 54.840 0.024 0.000 0.757 72 L CB -0.200 41.871 42.059 0.021 0.000 0.896 72 L HN 0.703 8.944 8.230 0.018 0.000 0.434 73 T N 1.627 116.175 114.554 -0.011 0.000 2.788 73 T HA -0.334 nan 4.350 nan 0.000 0.268 73 T C 1.888 176.541 174.700 -0.079 0.000 1.044 73 T CA 5.083 67.162 62.100 -0.036 0.000 1.139 73 T CB -0.793 68.051 68.868 -0.039 0.000 0.867 73 T HN 0.358 8.837 8.240 -0.008 -0.244 0.454 74 D N 2.197 122.544 120.400 -0.087 0.000 2.123 74 D HA -0.110 nan 4.640 nan 0.000 0.200 74 D C 1.828 178.022 176.300 -0.178 0.000 0.976 74 D CA 3.095 56.967 54.000 -0.214 0.000 0.831 74 D CB -0.583 40.150 40.800 -0.112 0.000 0.974 74 D HN -0.351 8.039 8.370 -0.043 -0.046 0.469 75 L N 0.002 121.260 121.223 0.058 0.000 2.046 75 L HA -0.309 nan 4.340 nan 0.000 0.208 75 L C 1.356 178.289 176.870 0.106 0.000 1.077 75 L CA 2.952 57.901 54.840 0.182 0.000 0.747 75 L CB -0.206 41.934 42.059 0.134 0.000 0.896 75 L HN -0.398 7.786 8.230 0.046 0.073 0.432 76 K N -1.257 119.162 120.400 0.030 0.000 2.026 76 K HA -0.463 nan 4.320 nan 0.000 0.208 76 K C 2.265 178.862 176.600 -0.006 0.000 1.048 76 K CA 4.190 60.488 56.287 0.019 0.000 0.929 76 K CB -0.370 32.131 32.500 0.002 0.000 0.713 76 K HN 0.305 8.565 8.250 0.016 0.000 0.439 77 E N -0.518 119.632 120.200 -0.084 0.000 2.085 77 E HA -0.357 nan 4.350 nan 0.000 0.194 77 E C 2.683 179.239 176.600 -0.074 0.000 0.994 77 E CA 3.139 59.464 56.400 -0.125 0.000 0.801 77 E CB -0.164 29.392 29.700 -0.239 0.000 0.743 77 E HN -0.584 7.708 8.360 -0.113 0.000 0.453 78 Y N -0.837 119.452 120.300 -0.019 0.000 2.128 78 Y HA -0.381 nan 4.550 nan 0.000 0.284 78 Y C 2.450 178.331 175.900 -0.032 0.000 1.154 78 Y CA 2.882 60.963 58.100 -0.031 0.000 1.149 78 Y CB -0.451 37.987 38.460 -0.036 0.000 0.976 78 Y HN -0.050 8.099 8.280 -0.218 0.000 0.505 79 M N -2.009 117.683 119.600 0.153 0.000 2.254 79 M HA -0.418 nan 4.480 nan 0.000 0.265 79 M C 2.447 178.778 176.300 0.051 0.000 1.066 79 M CA 3.921 59.272 55.300 0.085 0.000 1.123 79 M CB -0.203 32.449 32.600 0.086 0.000 1.388 79 M HN 0.060 8.449 8.290 0.165 0.000 0.425 80 E N -0.012 120.213 120.200 0.040 0.000 2.051 80 E HA -0.346 nan 4.350 nan 0.000 0.192 80 E C 2.449 179.058 176.600 0.015 0.000 0.991 80 E CA 3.406 59.819 56.400 0.023 0.000 0.799 80 E CB -0.670 29.034 29.700 0.008 0.000 0.748 80 E HN 0.200 8.508 8.360 0.041 0.077 0.449 81 E N -0.681 119.532 120.200 0.022 0.000 2.028 81 E HA -0.239 nan 4.350 nan 0.000 0.191 81 E C 2.427 179.028 176.600 0.001 0.000 0.988 81 E CA 2.473 58.883 56.400 0.017 0.000 0.799 81 E CB -0.054 29.668 29.700 0.035 0.000 0.755 81 E HN -0.282 8.096 8.360 0.030 0.000 0.447 82 A N -3.380 119.439 122.820 -0.001 0.000 2.066 82 A HA -0.117 nan 4.320 nan 0.000 0.218 82 A C 0.907 178.456 177.584 -0.058 0.000 1.157 82 A CA 2.304 54.307 52.037 -0.056 0.000 0.670 82 A CB 0.632 19.586 19.000 -0.078 0.000 0.804 82 A HN 0.135 8.304 8.150 0.032 0.000 0.453 83 I N -4.782 115.765 120.570 -0.038 0.000 3.623 83 I HA -0.058 nan 4.170 nan 0.000 0.253 83 I C 1.380 177.406 176.117 -0.152 0.000 1.144 83 I CA 1.524 62.769 61.300 -0.092 0.000 1.461 83 I CB 1.414 39.393 38.000 -0.036 0.000 1.575 83 I HN -0.360 7.714 8.210 -0.014 0.128 0.445 84 M N 0.028 119.592 119.600 -0.059 0.000 2.065 84 M HA -0.401 nan 4.480 nan 0.000 0.259 84 M C 2.603 178.884 176.300 -0.031 0.000 1.069 84 M CA 2.513 57.795 55.300 -0.030 0.000 1.110 84 M CB -1.231 31.390 32.600 0.035 0.000 1.328 84 M HN -0.430 7.851 8.290 -0.015 0.000 0.405 85 K N -1.114 119.277 120.400 -0.015 0.000 2.002 85 K HA -0.212 nan 4.320 nan 0.000 0.209 85 K C -0.279 176.317 176.600 -0.006 0.000 1.048 85 K CA 5.012 61.297 56.287 -0.002 0.000 0.930 85 K CB -1.793 30.710 32.500 0.005 0.000 0.714 85 K HN 0.186 8.430 8.250 -0.010 0.000 0.438 86 P HA -0.011 nan 4.420 nan 0.000 0.227 86 P C 0.682 177.947 177.300 -0.058 0.000 1.161 86 P CA 1.997 65.104 63.100 0.011 0.000 0.788 86 P CB -0.042 31.721 31.700 0.105 0.000 0.822 87 L N -2.382 118.739 121.223 -0.171 0.000 2.467 87 L HA 0.143 nan 4.340 nan 0.000 0.213 87 L C -0.279 176.468 176.870 -0.205 0.000 1.053 87 L CA 0.033 54.666 54.840 -0.345 0.000 0.847 87 L CB 0.532 42.057 42.059 -0.890 0.000 1.075 87 L HN -0.339 7.759 8.230 -0.177 0.026 0.479 88 D N -1.636 118.709 120.400 -0.093 0.000 2.450 88 D HA -0.217 nan 4.640 nan 0.000 0.247 88 D C -0.008 176.434 176.300 0.237 0.000 1.162 88 D CA 1.880 55.976 54.000 0.160 0.000 0.879 88 D CB 0.229 41.156 40.800 0.211 0.000 1.163 88 D HN -0.382 7.806 8.370 -0.119 0.111 0.472 89 H N 1.536 120.687 119.070 0.135 0.000 2.770 89 H HA -0.414 nan 4.556 nan 0.000 0.309 89 H C -1.086 174.279 175.328 0.061 0.000 1.206 89 H CA 1.819 57.921 56.048 0.090 0.000 1.147 89 H CB -1.816 27.983 29.762 0.063 0.000 1.422 89 H HN 0.635 8.912 8.280 0.153 0.095 0.420 90 K N -3.460 116.993 120.400 0.088 0.000 2.346 90 K HA 0.491 nan 4.320 nan 0.000 0.238 90 K C -1.993 174.625 176.600 0.031 0.000 1.039 90 K CA -2.428 53.891 56.287 0.054 0.000 0.861 90 K CB 3.428 35.943 32.500 0.025 0.000 1.278 90 K HN -0.532 7.771 8.250 0.089 0.000 0.460 91 N N 0.674 119.384 118.700 0.018 0.000 2.476 91 N HA 0.377 nan 4.740 nan 0.000 0.257 91 N C 1.118 176.624 175.510 -0.008 0.000 0.970 91 N CA -1.207 51.846 53.050 0.005 0.000 0.938 91 N CB 0.891 39.381 38.487 0.004 0.000 1.144 91 N HN 0.098 8.814 8.380 0.022 -0.323 0.500 92 L N 6.067 127.262 121.223 -0.047 0.000 1.997 92 L HA -0.432 nan 4.340 nan 0.000 0.216 92 L C 1.558 178.411 176.870 -0.029 0.000 1.074 92 L CA 3.969 58.727 54.840 -0.137 0.000 0.763 92 L CB -0.396 41.440 42.059 -0.373 0.000 0.890 92 L HN 1.115 9.326 8.230 -0.031 0.000 0.434 93 D N -1.946 118.450 120.400 -0.008 0.000 2.224 93 D HA -0.207 nan 4.640 nan 0.000 0.205 93 D C 1.746 178.090 176.300 0.073 0.000 0.965 93 D CA 2.984 57.023 54.000 0.064 0.000 0.852 93 D CB 0.005 40.824 40.800 0.031 0.000 0.947 93 D HN -0.531 7.914 8.370 -0.022 -0.088 0.494 94 L N -2.292 118.957 121.223 0.044 0.000 2.470 94 L HA 0.037 nan 4.340 nan 0.000 0.219 94 L C 1.497 178.393 176.870 0.043 0.000 1.071 94 L CA 1.460 56.323 54.840 0.039 0.000 0.850 94 L CB 1.139 43.210 42.059 0.020 0.000 1.040 94 L HN -0.590 7.874 8.230 0.026 -0.218 0.475 95 D N -3.180 117.245 120.400 0.043 0.000 2.367 95 D HA 0.080 nan 4.640 nan 0.000 0.207 95 D C -0.520 175.811 176.300 0.053 0.000 1.034 95 D CA 1.429 55.454 54.000 0.041 0.000 0.861 95 D CB 1.362 42.181 40.800 0.030 0.000 0.943 95 D HN 0.141 8.433 8.370 0.038 0.101 0.515 96 V N 0.114 120.078 119.914 0.084 0.000 2.349 96 V HA 0.640 nan 4.120 nan 0.000 0.284 96 V C -1.877 174.289 176.094 0.121 0.000 1.014 96 V CA -4.032 58.325 62.300 0.095 0.000 0.826 96 V CB 2.184 34.040 31.823 0.055 0.000 1.009 96 V HN -0.857 7.396 8.190 0.105 0.000 0.431 97 P HA -0.265 nan 4.420 nan 0.000 0.218 97 P C 1.125 178.446 177.300 0.035 0.000 1.150 97 P CA 2.403 65.541 63.100 0.062 0.000 0.841 97 P CB -0.177 31.555 31.700 0.054 0.000 0.784 98 Y N -0.459 119.765 120.300 -0.126 0.000 2.165 98 Y HA -0.317 nan 4.550 nan 0.000 0.286 98 Y C 1.136 176.793 175.900 -0.404 0.000 1.155 98 Y CA 3.135 61.060 58.100 -0.290 0.000 1.164 98 Y CB -0.018 38.184 38.460 -0.430 0.000 0.978 98 Y HN -0.294 8.035 8.280 0.136 0.033 0.513 99 F N -5.703 114.327 119.950 0.133 0.000 2.731 99 F HA -0.105 nan 4.527 nan 0.000 0.304 99 F C -0.117 175.684 175.800 0.002 0.000 1.133 99 F CA 0.128 58.165 58.000 0.063 0.000 1.380 99 F CB -1.063 37.968 39.000 0.051 0.000 1.079 99 F HN -0.342 7.919 8.300 0.113 0.107 0.550 100 A N -1.214 121.651 122.820 0.076 0.000 1.930 100 A HA -0.165 nan 4.320 nan 0.000 0.217 100 A C 0.556 178.155 177.584 0.026 0.000 1.175 100 A CA 2.139 54.206 52.037 0.050 0.000 0.627 100 A CB 0.120 19.130 19.000 0.016 0.000 0.815 100 A HN -0.363 7.590 8.150 0.018 0.208 0.443 101 D N -5.500 114.878 120.400 -0.035 0.000 2.479 101 D HA 0.007 nan 4.640 nan 0.000 0.218 101 D C -1.315 174.955 176.300 -0.050 0.000 1.177 101 D CA 0.047 54.022 54.000 -0.042 0.000 0.830 101 D CB 0.922 41.676 40.800 -0.077 0.000 1.014 101 D HN -0.446 7.855 8.370 -0.096 0.012 0.503 102 V N 0.330 120.235 119.914 -0.015 0.000 2.588 102 V HA 0.103 nan 4.120 nan 0.000 0.304 102 V C -0.479 175.752 176.094 0.227 0.000 1.042 102 V CA -0.641 61.687 62.300 0.045 0.000 0.877 102 V CB 2.702 34.464 31.823 -0.101 0.000 0.996 102 V HN -0.453 7.623 8.190 0.035 0.135 0.425 103 V N 4.568 124.588 119.914 0.178 0.000 2.599 103 V HA 0.045 nan 4.120 nan 0.000 0.300 103 V C 1.459 177.685 176.094 0.220 0.000 1.034 103 V CA 0.513 62.901 62.300 0.147 0.000 1.115 103 V CB -0.082 31.810 31.823 0.115 0.000 0.934 103 V HN 0.318 8.588 8.190 0.134 0.000 0.485 104 S N 7.010 122.780 115.700 0.117 0.000 3.122 104 S HA 0.031 nan 4.470 nan 0.000 0.249 104 S C 0.007 174.647 174.600 0.067 0.000 1.334 104 S CA -0.263 57.918 58.200 -0.032 0.000 1.251 104 S CB -2.086 60.956 63.200 -0.264 0.000 1.034 104 S HN 0.599 8.940 8.310 0.051 0.000 0.478 105 T N -1.427 113.196 114.554 0.116 0.000 2.813 105 T HA 0.109 nan 4.350 nan 0.000 0.297 105 T C 1.258 176.015 174.700 0.095 0.000 1.036 105 T CA -0.077 62.097 62.100 0.124 0.000 1.044 105 T CB 1.536 70.483 68.868 0.130 0.000 0.993 105 T HN -0.486 7.766 8.240 0.151 0.078 0.535 106 T N 2.762 117.371 114.554 0.091 0.000 2.803 106 T HA -0.368 nan 4.350 nan 0.000 0.269 106 T C 2.003 176.742 174.700 0.064 0.000 1.052 106 T CA 5.022 67.166 62.100 0.073 0.000 1.136 106 T CB -0.595 68.309 68.868 0.060 0.000 0.864 106 T HN 0.674 8.977 8.240 0.105 0.000 0.467 107 E N 0.995 121.234 120.200 0.064 0.000 2.051 107 E HA -0.290 nan 4.350 nan 0.000 0.192 107 E C 2.491 179.110 176.600 0.032 0.000 0.991 107 E CA 3.887 60.309 56.400 0.037 0.000 0.799 107 E CB -0.595 29.128 29.700 0.038 0.000 0.748 107 E HN 0.435 8.814 8.360 0.075 0.026 0.449 108 N N -0.703 118.069 118.700 0.120 0.000 2.396 108 N HA -0.123 nan 4.740 nan 0.000 0.180 108 N C 2.393 178.091 175.510 0.313 0.000 1.028 108 N CA 2.536 55.726 53.050 0.234 0.000 0.893 108 N CB -0.054 38.670 38.487 0.395 0.000 0.967 108 N HN -0.636 7.751 8.380 0.134 0.073 0.440 109 V N 0.936 120.983 119.914 0.221 0.000 2.379 109 V HA -0.327 nan 4.120 nan 0.000 0.245 109 V C 1.384 177.579 176.094 0.169 0.000 1.044 109 V CA 4.398 66.812 62.300 0.189 0.000 1.036 109 V CB -0.983 30.798 31.823 -0.070 0.000 0.664 109 V HN -0.018 8.144 8.190 0.144 0.114 0.453 110 A N -0.701 122.180 122.820 0.102 0.000 1.877 110 A HA -0.320 nan 4.320 nan 0.000 0.216 110 A C 1.919 179.537 177.584 0.058 0.000 1.186 110 A CA 3.698 55.798 52.037 0.105 0.000 0.620 110 A CB -0.879 18.171 19.000 0.085 0.000 0.822 110 A HN 0.016 8.214 8.150 0.081 0.000 0.443 111 V N -0.111 119.721 119.914 -0.137 0.000 2.255 111 V HA -0.459 nan 4.120 nan 0.000 0.247 111 V C 1.278 177.337 176.094 -0.058 0.000 1.051 111 V CA 4.761 66.887 62.300 -0.290 0.000 1.018 111 V CB -1.106 30.505 31.823 -0.355 0.000 0.641 111 V HN -0.228 7.884 8.190 -0.131 0.000 0.445 112 Y N 0.362 120.503 120.300 -0.265 0.000 2.081 112 Y HA -0.545 nan 4.550 nan 0.000 0.280 112 Y C 1.655 177.411 175.900 -0.239 0.000 1.163 112 Y CA 3.808 61.576 58.100 -0.554 0.000 1.135 112 Y CB -0.070 37.904 38.460 -0.810 0.000 0.970 112 Y HN -0.349 7.946 8.280 0.024 0.000 0.498 113 I N -1.899 118.632 120.570 -0.065 0.000 2.163 113 I HA -0.620 nan 4.170 nan 0.000 0.243 113 I C 1.571 177.652 176.117 -0.060 0.000 1.085 113 I CA 4.166 65.416 61.300 -0.083 0.000 1.347 113 I CB -0.242 37.819 38.000 0.102 0.000 1.044 113 I HN -0.036 8.270 8.210 0.161 0.000 0.408 114 W N 0.037 121.288 121.300 -0.082 0.000 2.335 114 W HA -0.542 nan 4.660 nan 0.000 0.311 114 W C 1.586 178.057 176.519 -0.080 0.000 1.213 114 W CA 3.974 61.314 57.345 -0.007 0.000 1.274 114 W CB -0.034 29.542 29.460 0.193 0.000 1.148 114 W HN 0.264 8.606 8.180 0.270 0.000 0.498 115 E N -1.829 118.422 120.200 0.084 0.000 2.051 115 E HA -0.532 nan 4.350 nan 0.000 0.192 115 E C 2.666 179.130 176.600 -0.226 0.000 0.991 115 E CA 3.492 59.866 56.400 -0.043 0.000 0.799 115 E CB -0.375 29.298 29.700 -0.045 0.000 0.748 115 E HN 0.051 8.494 8.360 0.138 0.000 0.449 116 N N -0.176 118.298 118.700 -0.376 0.000 2.149 116 N HA -0.246 nan 4.740 nan 0.000 0.188 116 N C 2.492 177.845 175.510 -0.263 0.000 1.019 116 N CA 2.875 55.709 53.050 -0.360 0.000 0.857 116 N CB -0.260 37.937 38.487 -0.484 0.000 0.997 116 N HN -0.137 7.944 8.380 -0.499 0.000 0.426 117 L N -0.017 121.035 121.223 -0.286 0.000 2.056 117 L HA -0.203 nan 4.340 nan 0.000 0.207 117 L C 1.884 178.531 176.870 -0.372 0.000 1.078 117 L CA 2.773 57.426 54.840 -0.311 0.000 0.749 117 L CB -1.038 40.819 42.059 -0.337 0.000 0.901 117 L HN 0.204 8.256 8.230 -0.289 0.004 0.433 118 Q N -1.771 117.772 119.800 -0.429 0.000 2.234 118 Q HA -0.334 nan 4.340 nan 0.000 0.206 118 Q C 2.487 178.350 176.000 -0.228 0.000 0.980 118 Q CA 2.762 58.345 55.803 -0.366 0.000 0.869 118 Q CB -0.541 28.005 28.738 -0.321 0.000 0.912 118 Q HN -0.135 7.846 8.270 -0.481 0.000 0.436 119 R N -2.288 118.097 120.500 -0.191 0.000 2.075 119 R HA -0.227 nan 4.340 nan 0.000 0.232 119 R C 1.356 177.582 176.300 -0.122 0.000 1.126 119 R CA 2.637 58.660 56.100 -0.128 0.000 0.963 119 R CB 0.327 30.559 30.300 -0.113 0.000 0.858 119 R HN -0.596 7.520 8.270 -0.213 0.026 0.435 120 L N -2.648 118.477 121.223 -0.164 0.000 2.253 120 L HA 0.010 nan 4.340 nan 0.000 0.205 120 L C 0.115 176.788 176.870 -0.328 0.000 1.078 120 L CA 0.749 55.503 54.840 -0.145 0.000 0.805 120 L CB 0.549 42.571 42.059 -0.061 0.000 0.963 120 L HN -0.656 7.356 8.230 -0.202 0.097 0.459 121 L N -1.092 119.834 121.223 -0.495 0.000 2.436 121 L HA -0.005 nan 4.340 nan 0.000 0.265 121 L C -1.593 175.105 176.870 -0.287 0.000 1.168 121 L CA -1.545 52.957 54.840 -0.563 0.000 0.815 121 L CB -0.624 41.123 42.059 -0.520 0.000 1.109 121 L HN -0.462 7.514 8.230 -0.423 0.000 0.462 122 P HA -0.015 nan 4.420 nan 0.000 0.268 122 P C -0.725 176.511 177.300 -0.106 0.000 1.205 122 P CA -0.481 62.552 63.100 -0.110 0.000 0.771 122 P CB 0.422 32.078 31.700 -0.073 0.000 0.858 123 V N 2.521 122.391 119.914 -0.073 0.000 2.557 123 V HA -0.231 nan 4.120 nan 0.000 0.301 123 V C 1.472 177.539 176.094 -0.044 0.000 1.026 123 V CA 1.666 63.933 62.300 -0.054 0.000 1.137 123 V CB -0.539 31.265 31.823 -0.031 0.000 0.917 123 V HN 0.167 8.322 8.190 -0.059 0.000 0.484 124 G N 5.383 114.171 108.800 -0.021 0.000 2.225 124 G HA2 -0.351 nan 3.960 nan 0.000 0.254 124 G HA3 -0.351 nan 3.960 nan 0.000 0.254 124 G C -0.465 174.447 174.900 0.020 0.000 0.988 124 G CA 0.430 45.538 45.100 0.014 0.000 0.625 124 G HN 0.515 8.790 8.290 -0.024 0.000 0.527 125 A N 1.620 124.426 122.820 -0.024 0.000 1.872 125 A HA -0.071 nan 4.320 nan 0.000 0.214 125 A C -0.305 177.369 177.584 0.150 0.000 1.187 125 A CA 1.784 53.826 52.037 0.009 0.000 0.614 125 A CB 0.217 19.176 19.000 -0.068 0.000 0.826 125 A HN -0.255 7.791 8.150 -0.063 0.066 0.442 126 L N -2.883 118.323 121.223 -0.029 0.000 2.513 126 L HA -0.214 nan 4.340 nan 0.000 0.272 126 L C -0.680 176.222 176.870 0.053 0.000 1.187 126 L CA 0.888 55.647 54.840 -0.135 0.000 0.895 126 L CB -0.076 41.630 42.059 -0.588 0.000 1.147 126 L HN -0.491 7.665 8.230 -0.122 0.000 0.483 127 Y N 8.226 128.506 120.300 -0.034 0.000 2.609 127 Y HA 0.125 nan 4.550 nan 0.000 0.281 127 Y C -1.013 174.978 175.900 0.151 0.000 1.132 127 Y CA 0.365 58.411 58.100 -0.090 0.000 1.264 127 Y CB 3.054 41.312 38.460 -0.337 0.000 1.325 127 Y HN 0.724 9.090 8.280 0.144 0.000 0.514 128 K N -2.191 118.218 120.400 0.014 0.000 2.568 128 K HA 0.343 nan 4.320 nan 0.000 0.273 128 K C -2.672 174.043 176.600 0.192 0.000 0.951 128 K CA -0.564 55.736 56.287 0.022 0.000 0.854 128 K CB 4.841 37.231 32.500 -0.185 0.000 1.424 128 K HN -0.599 7.731 8.250 0.133 0.000 0.427 129 V N 3.259 123.319 119.914 0.243 0.000 2.483 129 V HA 0.608 nan 4.120 nan 0.000 0.297 129 V C -2.244 173.950 176.094 0.168 0.000 1.027 129 V CA -1.022 61.424 62.300 0.244 0.000 0.855 129 V CB 2.687 34.729 31.823 0.366 0.000 0.995 129 V HN 0.430 8.746 8.190 0.210 0.000 0.424 130 K N 7.331 127.821 120.400 0.150 0.000 2.376 130 K HA 0.807 nan 4.320 nan 0.000 0.257 130 K C -2.215 174.469 176.600 0.140 0.000 0.939 130 K CA -1.491 54.853 56.287 0.095 0.000 0.809 130 K CB 3.585 36.140 32.500 0.091 0.000 1.121 130 K HN 0.744 9.096 8.250 0.171 0.000 0.425 131 V N 7.075 127.030 119.914 0.068 0.000 2.444 131 V HA 0.589 nan 4.120 nan 0.000 0.294 131 V C -1.221 174.912 176.094 0.065 0.000 1.022 131 V CA -1.177 61.212 62.300 0.148 0.000 0.850 131 V CB 2.007 33.919 31.823 0.148 0.000 0.992 131 V HN 0.872 9.059 8.190 -0.004 0.000 0.426 132 Y N 6.612 126.949 120.300 0.061 0.000 2.404 132 Y HA 0.219 nan 4.550 nan 0.000 0.344 132 Y C -0.113 175.761 175.900 -0.043 0.000 0.970 132 Y CA -1.481 56.623 58.100 0.006 0.000 1.180 132 Y CB -0.232 38.222 38.460 -0.010 0.000 1.138 132 Y HN 1.058 9.543 8.280 0.520 0.107 0.510 133 E N 5.257 125.454 120.200 -0.005 0.000 2.158 133 E HA -0.107 nan 4.350 nan 0.000 0.191 133 E C -0.488 175.866 176.600 -0.409 0.000 0.982 133 E CA 1.751 57.950 56.400 -0.334 0.000 0.823 133 E CB 1.111 30.591 29.700 -0.367 0.000 0.766 133 E HN 0.160 8.511 8.360 -0.014 0.000 0.468 134 T N -2.823 111.645 114.554 -0.143 0.000 2.787 134 T HA 0.214 nan 4.350 nan 0.000 0.297 134 T C -0.907 173.826 174.700 0.054 0.000 1.221 134 T CA -0.648 61.423 62.100 -0.047 0.000 1.006 134 T CB 2.005 70.852 68.868 -0.035 0.000 1.328 134 T HN -0.870 7.306 8.240 -0.061 0.026 0.509 135 D N 0.759 121.193 120.400 0.057 0.000 2.350 135 D HA -0.037 nan 4.640 nan 0.000 0.216 135 D C -0.056 176.312 176.300 0.114 0.000 0.968 135 D CA 2.200 56.265 54.000 0.109 0.000 0.894 135 D CB 0.016 40.846 40.800 0.048 0.000 0.909 135 D HN 0.166 8.552 8.370 0.026 0.000 0.520 136 N N -3.493 115.243 118.700 0.059 0.000 2.294 136 N HA 0.004 nan 4.740 nan 0.000 0.186 136 N C -0.994 174.521 175.510 0.008 0.000 1.107 136 N CA 0.075 53.146 53.050 0.035 0.000 0.884 136 N CB 0.469 38.968 38.487 0.021 0.000 1.030 136 N HN -0.111 8.236 8.380 0.041 0.058 0.482 137 N N 0.914 119.609 118.700 -0.008 0.000 2.476 137 N HA 0.165 nan 4.740 nan 0.000 0.257 137 N C -2.363 173.100 175.510 -0.077 0.000 0.970 137 N CA -0.540 52.487 53.050 -0.038 0.000 0.938 137 N CB 1.163 39.626 38.487 -0.041 0.000 1.144 137 N HN -0.831 7.551 8.380 0.003 0.000 0.500 138 I N 3.301 123.797 120.570 -0.123 0.000 2.545 138 I HA 0.575 nan 4.170 nan 0.000 0.292 138 I C -1.069 174.960 176.117 -0.147 0.000 1.040 138 I CA -1.030 60.127 61.300 -0.239 0.000 1.068 138 I CB 3.231 40.985 38.000 -0.409 0.000 1.251 138 I HN 0.095 8.251 8.210 -0.091 0.000 0.424 139 V N 7.958 127.798 119.914 -0.122 0.000 2.656 139 V HA 0.362 nan 4.120 nan 0.000 0.307 139 V C -1.743 174.331 176.094 -0.033 0.000 1.051 139 V CA -0.955 61.316 62.300 -0.047 0.000 0.893 139 V CB 3.175 35.001 31.823 0.005 0.000 0.999 139 V HN 0.575 8.677 8.190 -0.146 0.000 0.426 140 V N 5.677 125.582 119.914 -0.014 0.000 2.448 140 V HA 0.603 nan 4.120 nan 0.000 0.295 140 V C -1.434 174.684 176.094 0.040 0.000 1.025 140 V CA -1.077 61.223 62.300 -0.001 0.000 0.859 140 V CB 0.767 32.563 31.823 -0.045 0.000 0.988 140 V HN 0.142 8.321 8.190 -0.017 0.000 0.431 141 Y N 8.418 128.655 120.300 -0.105 0.000 2.364 141 Y HA 0.278 nan 4.550 nan 0.000 0.340 141 Y C -1.726 173.953 175.900 -0.368 0.000 0.975 141 Y CA -1.295 56.671 58.100 -0.224 0.000 1.089 141 Y CB 3.996 42.340 38.460 -0.194 0.000 1.192 141 Y HN 0.887 9.245 8.280 0.130 0.000 0.454 142 K N 7.261 126.966 120.400 -1.159 0.000 2.646 142 K HA 0.045 nan 4.320 nan 0.000 0.206 142 K C -0.466 175.176 176.600 -1.596 0.000 1.069 142 K CA -0.718 54.911 56.287 -1.096 0.000 1.067 142 K CB 0.338 32.449 32.500 -0.649 0.000 0.807 142 K HN 0.527 8.021 8.250 -1.260 0.000 0.482 143 G N -1.660 105.489 108.800 -2.751 0.000 2.162 143 G HA2 -0.315 nan 3.960 nan 0.000 0.260 143 G HA3 -0.315 nan 3.960 nan 0.000 0.260 143 G C -0.645 173.722 174.900 -0.888 0.000 0.976 143 G CA 0.585 44.572 45.100 -1.856 0.000 0.655 143 G HN -0.308 5.672 8.290 -3.747 0.061 0.533 144 E N 0.000 119.671 120.200 -0.882 0.000 2.725 144 E HA 0.000 nan 4.350 nan 0.000 0.291 144 E CA 0.000 56.178 56.400 -0.370 0.000 0.976 144 E CB 0.000 29.519 29.700 -0.302 0.000 0.812 144 E HN 0.000 7.543 8.360 -1.282 0.047 0.440