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 1usl_1_D DATA FIRST_RESID 2 DATA SEQUENCE SGMRVYLGAD HAGYELKQRI IEHLKQTGHE PIDCGALRYD ADDDYPAFCI DATA SEQUENCE AAATRTVADP GSLGIVLGGS GNGEQIAANK VPGARCALAW SVQTAALARE DATA SEQUENCE HNNAQLIGIG GRMHTVAEAL AIVDAFVTTP WSKAQRHQRR IDILAEYERT DATA SEQUENCE HEAPPVPG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.557 174.600 -0.072 0.000 1.055 2 S CA 0.000 58.176 58.200 -0.040 0.000 1.107 2 S CB 0.000 63.163 63.200 -0.061 0.000 0.593 3 G N 3.521 112.237 108.800 -0.139 0.000 2.398 3 G HA2 0.469 4.429 3.960 0.001 0.000 0.246 3 G HA3 0.469 4.429 3.960 0.001 0.000 0.246 3 G C -0.338 174.557 174.900 -0.009 0.000 1.289 3 G CA 0.187 45.160 45.100 -0.211 0.000 0.869 3 G HN 0.281 nan 8.290 nan 0.000 0.543 4 M N 1.424 121.138 119.600 0.190 0.000 2.456 4 M HA 0.398 4.878 4.480 0.001 0.000 0.324 4 M C 0.174 176.511 176.300 0.062 0.000 1.124 4 M CA -1.034 54.342 55.300 0.126 0.000 0.959 4 M CB 2.123 34.786 32.600 0.105 0.000 1.692 4 M HN 0.610 nan 8.290 nan 0.000 0.444 5 R N 1.449 121.941 120.500 -0.013 0.000 2.340 5 R HA 0.587 4.927 4.340 0.001 0.000 0.300 5 R C -1.518 174.706 176.300 -0.126 0.000 1.069 5 R CA -0.182 55.857 56.100 -0.101 0.000 0.984 5 R CB 0.594 30.814 30.300 -0.134 0.000 1.003 5 R HN 0.558 nan 8.270 nan 0.000 0.459 6 V N 5.923 125.726 119.914 -0.186 0.000 2.482 6 V HA 0.263 4.383 4.120 0.001 0.000 0.295 6 V C -1.171 174.824 176.094 -0.165 0.000 1.026 6 V CA -0.846 61.401 62.300 -0.089 0.000 0.856 6 V CB 1.287 33.105 31.823 -0.009 0.000 1.001 6 V HN 0.683 nan 8.190 nan 0.000 0.424 7 Y N 5.101 125.441 120.300 0.068 0.000 2.327 7 Y HA 0.645 5.195 4.550 0.000 0.000 0.336 7 Y C -0.022 175.917 175.900 0.066 0.000 1.035 7 Y CA -0.352 57.786 58.100 0.064 0.000 1.165 7 Y CB 1.251 39.749 38.460 0.063 0.000 1.181 7 Y HN 0.473 nan 8.280 nan 0.000 0.494 8 L N 3.019 124.352 121.223 0.183 0.000 2.346 8 L HA 0.850 5.190 4.340 0.001 0.000 0.276 8 L C 0.299 177.244 176.870 0.125 0.000 1.006 8 L CA -0.373 54.539 54.840 0.120 0.000 0.817 8 L CB 2.079 44.174 42.059 0.059 0.000 1.272 8 L HN 0.751 nan 8.230 nan 0.000 0.421 9 G N 1.178 110.043 108.800 0.109 0.000 2.620 9 G HA2 0.874 4.834 3.960 0.001 0.000 0.301 9 G HA3 0.874 4.834 3.960 0.001 0.000 0.301 9 G C -1.840 173.099 174.900 0.064 0.000 1.347 9 G CA -0.371 44.804 45.100 0.125 0.000 0.971 9 G HN 0.821 nan 8.290 nan 0.000 0.488 10 A N 1.521 124.323 122.820 -0.030 0.000 2.594 10 A HA 0.703 5.024 4.320 0.001 0.000 0.296 10 A C -0.832 176.610 177.584 -0.236 0.000 1.061 10 A CA -0.577 51.424 52.037 -0.060 0.000 0.689 10 A CB 1.619 20.595 19.000 -0.041 0.000 1.280 10 A HN 0.936 nan 8.150 nan 0.000 0.406 11 D N 0.304 120.669 120.400 -0.058 0.000 2.511 11 D HA 0.166 4.807 4.640 0.001 0.000 0.276 11 D C 1.439 177.686 176.300 -0.089 0.000 1.220 11 D CA 0.284 54.251 54.000 -0.055 0.000 1.077 11 D CB -0.159 40.709 40.800 0.113 0.000 1.126 11 D HN 0.754 nan 8.370 nan 0.000 0.583 12 H N -1.072 117.973 119.070 -0.041 0.000 2.394 12 H HA -0.163 4.393 4.556 0.001 0.000 0.297 12 H C 1.460 176.894 175.328 0.176 0.000 1.113 12 H CA 1.897 57.894 56.048 -0.085 0.000 1.277 12 H CB -0.740 28.784 29.762 -0.395 0.000 1.370 12 H HN 0.446 nan 8.280 nan 0.000 0.506 13 A N 0.907 123.544 122.820 -0.305 0.000 2.067 13 A HA 0.123 4.444 4.320 0.001 0.000 0.217 13 A C 2.603 180.195 177.584 0.014 0.000 1.156 13 A CA 0.982 52.973 52.037 -0.076 0.000 0.683 13 A CB -0.570 18.307 19.000 -0.206 0.000 0.808 13 A HN 0.610 nan 8.150 nan 0.000 0.455 14 G N -2.804 105.998 108.800 0.002 0.000 3.159 14 G HA2 0.171 4.131 3.960 0.001 0.000 0.232 14 G HA3 0.171 4.131 3.960 0.001 0.000 0.232 14 G C 1.022 175.957 174.900 0.059 0.000 1.116 14 G CA 0.533 45.645 45.100 0.021 0.000 0.767 14 G HN 0.444 nan 8.290 nan 0.000 0.547 15 Y N 1.732 122.041 120.300 0.016 0.000 2.114 15 Y HA -0.133 4.418 4.550 0.000 0.000 0.284 15 Y C 2.523 178.443 175.900 0.034 0.000 1.143 15 Y CA 2.048 60.165 58.100 0.028 0.000 1.135 15 Y CB 0.239 38.772 38.460 0.122 0.000 0.980 15 Y HN 0.179 nan 8.280 nan 0.000 0.499 16 E N 0.003 120.203 120.200 0.001 0.000 2.072 16 E HA -0.180 4.170 4.350 0.001 0.000 0.191 16 E C 2.196 178.716 176.600 -0.133 0.000 0.985 16 E CA 1.173 57.504 56.400 -0.116 0.000 0.801 16 E CB -0.662 29.050 29.700 0.021 0.000 0.750 16 E HN 0.479 nan 8.360 nan 0.000 0.452 17 L N 1.898 123.081 121.223 -0.067 0.000 2.046 17 L HA -0.144 4.196 4.340 0.001 0.000 0.208 17 L C 2.337 179.156 176.870 -0.085 0.000 1.077 17 L CA 1.855 56.660 54.840 -0.057 0.000 0.747 17 L CB -0.470 41.577 42.059 -0.020 0.000 0.896 17 L HN -0.037 nan 8.230 nan 0.000 0.432 18 K N -1.192 119.140 120.400 -0.113 0.000 2.032 18 K HA -0.232 4.089 4.320 0.001 0.000 0.209 18 K C 2.033 178.545 176.600 -0.146 0.000 1.048 18 K CA 1.686 57.903 56.287 -0.116 0.000 0.927 18 K CB -0.072 32.353 32.500 -0.124 0.000 0.712 18 K HN 0.366 nan 8.250 nan 0.000 0.441 19 Q N 0.551 120.199 119.800 -0.254 0.000 2.124 19 Q HA -0.128 4.213 4.340 0.001 0.000 0.202 19 Q C 2.124 178.059 176.000 -0.108 0.000 0.977 19 Q CA 1.434 57.106 55.803 -0.218 0.000 0.850 19 Q CB -0.236 28.307 28.738 -0.326 0.000 0.901 19 Q HN 0.397 nan 8.270 nan 0.000 0.429 20 R N 0.019 120.463 120.500 -0.092 0.000 2.075 20 R HA 0.005 4.346 4.340 0.001 0.000 0.232 20 R C 2.415 178.716 176.300 0.001 0.000 1.126 20 R CA 0.979 57.054 56.100 -0.042 0.000 0.963 20 R CB -0.310 29.960 30.300 -0.049 0.000 0.858 20 R HN 0.243 nan 8.270 nan 0.000 0.435 21 I N 0.602 121.168 120.570 -0.007 0.000 2.315 21 I HA -0.255 3.915 4.170 0.001 0.000 0.248 21 I C 2.218 178.369 176.117 0.056 0.000 1.117 21 I CA 1.193 62.518 61.300 0.043 0.000 1.404 21 I CB -0.175 37.834 38.000 0.014 0.000 1.071 21 I HN 0.122 nan 8.210 nan 0.000 0.419 22 I N 0.641 121.217 120.570 0.009 0.000 2.163 22 I HA -0.325 3.846 4.170 0.001 0.000 0.243 22 I C 2.659 178.787 176.117 0.018 0.000 1.085 22 I CA 1.609 62.911 61.300 0.004 0.000 1.347 22 I CB -0.353 37.635 38.000 -0.020 0.000 1.044 22 I HN 0.305 nan 8.210 nan 0.000 0.408 23 E N 0.324 120.538 120.200 0.023 0.000 2.077 23 E HA -0.331 4.019 4.350 0.001 0.000 0.193 23 E C 2.204 178.842 176.600 0.063 0.000 0.989 23 E CA 1.570 57.989 56.400 0.031 0.000 0.800 23 E CB -0.102 29.613 29.700 0.024 0.000 0.746 23 E HN 0.527 nan 8.360 nan 0.000 0.452 24 H N 0.390 119.457 119.070 -0.006 0.000 2.353 24 H HA -0.064 4.493 4.556 0.001 0.000 0.300 24 H C 2.026 177.373 175.328 0.031 0.000 1.090 24 H CA 1.784 57.835 56.048 0.006 0.000 1.327 24 H CB -0.185 29.574 29.762 -0.005 0.000 1.383 24 H HN 0.161 nan 8.280 nan 0.000 0.508 25 L N -0.058 121.142 121.223 -0.039 0.000 2.093 25 L HA -0.126 4.214 4.340 0.001 0.000 0.208 25 L C 2.503 179.372 176.870 -0.003 0.000 1.085 25 L CA 1.306 56.123 54.840 -0.039 0.000 0.755 25 L CB -0.269 41.794 42.059 0.007 0.000 0.904 25 L HN 0.260 nan 8.230 nan 0.000 0.435 26 K N -0.247 120.144 120.400 -0.015 0.000 2.057 26 K HA -0.205 4.115 4.320 0.001 0.000 0.207 26 K C 2.076 178.650 176.600 -0.044 0.000 1.049 26 K CA 1.346 57.620 56.287 -0.022 0.000 0.931 26 K CB -0.101 32.390 32.500 -0.013 0.000 0.714 26 K HN 0.387 nan 8.250 nan 0.000 0.440 27 Q N -0.226 119.541 119.800 -0.055 0.000 2.369 27 Q HA -0.063 4.278 4.340 0.001 0.000 0.206 27 Q C 1.196 177.141 176.000 -0.092 0.000 0.963 27 Q CA 1.418 57.186 55.803 -0.058 0.000 0.894 27 Q CB 0.280 29.002 28.738 -0.027 0.000 0.965 27 Q HN 0.402 nan 8.270 nan 0.000 0.475 28 T N -4.401 110.073 114.554 -0.133 0.000 3.134 28 T HA 0.410 4.761 4.350 0.001 0.000 0.260 28 T C 1.074 175.678 174.700 -0.161 0.000 1.027 28 T CA 0.274 62.303 62.100 -0.119 0.000 0.913 28 T CB 0.929 69.690 68.868 -0.177 0.000 1.046 28 T HN 0.326 nan 8.240 nan 0.000 0.553 29 G N 0.994 109.686 108.800 -0.181 0.000 2.176 29 G HA2 -0.197 3.764 3.960 0.001 0.000 0.232 29 G HA3 -0.197 3.764 3.960 0.001 0.000 0.232 29 G C -0.144 174.519 174.900 -0.395 0.000 0.986 29 G CA -0.113 44.817 45.100 -0.283 0.000 0.643 29 G HN 0.730 nan 8.290 nan 0.000 0.522 30 H N -0.154 118.864 119.070 -0.087 0.000 2.523 30 H HA 0.680 5.237 4.556 0.000 0.000 0.345 30 H C 0.225 175.507 175.328 -0.076 0.000 1.261 30 H CA -0.188 55.812 56.048 -0.080 0.000 1.343 30 H CB 1.087 30.800 29.762 -0.081 0.000 1.650 30 H HN 0.178 nan 8.280 nan 0.000 0.591 31 E N 2.414 122.643 120.200 0.049 0.000 2.489 31 E HA 0.215 4.565 4.350 0.001 0.000 0.232 31 E C -2.719 173.842 176.600 -0.065 0.000 0.990 31 E CA -2.231 54.152 56.400 -0.027 0.000 0.768 31 E CB 0.600 30.266 29.700 -0.055 0.000 1.270 31 E HN 0.377 nan 8.360 nan 0.000 0.423 32 P HA 0.176 nan 4.420 nan 0.000 0.276 32 P C -0.432 176.817 177.300 -0.084 0.000 1.230 32 P CA 0.037 63.101 63.100 -0.061 0.000 0.776 32 P CB 1.008 32.696 31.700 -0.020 0.000 0.888 33 I N 2.642 123.138 120.570 -0.124 0.000 2.410 33 I HA 0.223 4.394 4.170 0.001 0.000 0.286 33 I C 0.140 176.280 176.117 0.040 0.000 1.009 33 I CA -0.630 60.624 61.300 -0.077 0.000 1.111 33 I CB 1.754 39.625 38.000 -0.214 0.000 1.262 33 I HN 0.174 nan 8.210 nan 0.000 0.443 34 D N 5.373 125.810 120.400 0.061 0.000 2.316 34 D HA 0.199 4.840 4.640 0.001 0.000 0.245 34 D C 0.371 176.749 176.300 0.129 0.000 1.171 34 D CA -0.288 53.761 54.000 0.081 0.000 0.856 34 D CB 1.289 42.121 40.800 0.054 0.000 1.090 34 D HN 0.529 nan 8.370 nan 0.000 0.476 35 C N 3.205 122.603 119.300 0.162 0.000 2.697 35 C HA 0.579 5.040 4.460 0.001 0.000 0.267 35 C C 1.152 176.284 174.990 0.236 0.000 1.278 35 C CA 0.354 59.491 59.018 0.199 0.000 1.708 35 C CB -1.357 26.514 27.740 0.218 0.000 1.860 35 C HN 0.853 nan 8.230 nan 0.000 0.589 36 G N 0.292 109.181 108.800 0.148 0.000 2.619 36 G HA2 0.361 4.321 3.960 0.001 0.000 0.686 36 G HA3 0.361 4.321 3.960 0.001 0.000 0.686 36 G C -0.511 174.165 174.900 -0.374 0.000 1.256 36 G CA -0.503 44.626 45.100 0.048 0.000 0.826 36 G HN 0.770 nan 8.290 nan 0.000 0.619 37 A N -0.325 121.967 122.820 -0.880 0.000 2.371 37 A HA 0.688 5.009 4.320 0.001 0.000 0.257 37 A C 1.493 179.067 177.584 -0.016 0.000 1.089 37 A CA 0.222 51.910 52.037 -0.582 0.000 0.794 37 A CB 0.434 19.037 19.000 -0.661 0.000 1.029 37 A HN 1.331 nan 8.150 nan 0.000 0.488 38 L N 0.613 121.875 121.223 0.065 0.000 2.567 38 L HA 0.207 4.547 4.340 0.001 0.000 0.225 38 L C 1.253 178.224 176.870 0.168 0.000 1.119 38 L CA 0.583 55.519 54.840 0.160 0.000 0.871 38 L CB -0.215 41.914 42.059 0.117 0.000 1.036 38 L HN 0.681 nan 8.230 nan 0.000 0.459 39 R N -1.347 119.118 120.500 -0.058 0.000 2.774 39 R HA 0.242 4.583 4.340 0.001 0.000 0.272 39 R C -1.541 174.334 176.300 -0.709 0.000 1.000 39 R CA -0.835 55.099 56.100 -0.277 0.000 0.906 39 R CB 2.229 32.471 30.300 -0.097 0.000 1.227 39 R HN -0.215 nan 8.270 nan 0.000 0.468 40 Y N 1.893 121.630 120.300 -0.937 0.000 2.496 40 Y HA 0.079 4.630 4.550 0.001 0.000 0.334 40 Y C -0.624 175.111 175.900 -0.274 0.000 1.080 40 Y CA 0.442 58.143 58.100 -0.664 0.000 1.355 40 Y CB 0.519 38.735 38.460 -0.407 0.000 1.193 40 Y HN 0.374 nan 8.280 nan 0.000 0.523 41 D N 5.239 125.246 120.400 -0.656 0.000 2.421 41 D HA 0.289 4.929 4.640 0.001 0.000 0.254 41 D C 0.432 176.320 176.300 -0.686 0.000 1.238 41 D CA 0.012 53.724 54.000 -0.480 0.000 0.919 41 D CB 1.377 42.051 40.800 -0.210 0.000 1.152 41 D HN 0.723 nan 8.370 nan 0.000 0.552 42 A N 3.400 125.726 122.820 -0.824 0.000 2.084 42 A HA -0.162 4.159 4.320 0.001 0.000 0.221 42 A C 1.258 178.325 177.584 -0.863 0.000 1.161 42 A CA 1.321 52.873 52.037 -0.809 0.000 0.653 42 A CB 0.034 18.854 19.000 -0.300 0.000 0.802 42 A HN 0.543 nan 8.150 nan 0.000 0.457 43 D N -0.148 119.962 120.400 -0.483 0.000 2.369 43 D HA 0.042 4.682 4.640 0.001 0.000 0.211 43 D C -0.045 176.170 176.300 -0.141 0.000 1.077 43 D CA 0.214 54.035 54.000 -0.297 0.000 0.842 43 D CB -0.071 40.634 40.800 -0.158 0.000 0.947 43 D HN 0.670 nan 8.370 nan 0.000 0.509 44 D N 0.564 120.927 120.400 -0.061 0.000 2.363 44 D HA 0.055 4.695 4.640 0.001 0.000 0.240 44 D C -0.153 176.305 176.300 0.263 0.000 1.236 44 D CA 0.045 54.128 54.000 0.140 0.000 0.927 44 D CB 0.831 41.764 40.800 0.222 0.000 1.150 44 D HN -0.284 nan 8.370 nan 0.000 0.458 45 D N -0.255 120.260 120.400 0.190 0.000 2.408 45 D HA 0.081 4.722 4.640 0.001 0.000 0.243 45 D C 0.516 176.857 176.300 0.069 0.000 1.075 45 D CA -0.496 53.541 54.000 0.061 0.000 0.832 45 D CB 0.900 41.640 40.800 -0.101 0.000 1.162 45 D HN 0.541 nan 8.370 nan 0.000 0.515 46 Y N 2.057 122.454 120.300 0.162 0.000 2.224 46 Y HA 0.023 4.573 4.550 0.001 0.000 0.289 46 Y C -1.136 174.834 175.900 0.118 0.000 1.146 46 Y CA 0.722 58.951 58.100 0.214 0.000 1.182 46 Y CB -1.956 36.572 38.460 0.114 0.000 0.983 46 Y HN 0.254 nan 8.280 nan 0.000 0.524 47 P HA -0.245 nan 4.420 nan 0.000 0.215 47 P C 1.804 179.038 177.300 -0.110 0.000 1.157 47 P CA 2.797 65.789 63.100 -0.180 0.000 0.874 47 P CB -0.223 31.281 31.700 -0.325 0.000 0.790 48 A N -1.422 121.238 122.820 -0.266 0.000 1.908 48 A HA -0.198 4.122 4.320 0.001 0.000 0.218 48 A C 1.995 179.429 177.584 -0.250 0.000 1.181 48 A CA 1.615 53.457 52.037 -0.326 0.000 0.627 48 A CB -1.835 16.855 19.000 -0.517 0.000 0.818 48 A HN 0.153 nan 8.150 nan 0.000 0.445 49 F N -0.599 119.377 119.950 0.043 0.000 2.206 49 F HA -0.165 4.363 4.527 0.001 0.000 0.298 49 F C 2.630 178.472 175.800 0.069 0.000 1.090 49 F CA 0.912 58.951 58.000 0.064 0.000 1.323 49 F CB -0.684 38.367 39.000 0.086 0.000 1.028 49 F HN 0.230 nan 8.300 nan 0.000 0.492 50 C N 0.328 119.779 119.300 0.252 0.000 2.466 50 C HA -0.068 4.392 4.460 0.001 0.000 0.278 50 C C 2.743 177.795 174.990 0.104 0.000 1.288 50 C CA 0.344 59.469 59.018 0.179 0.000 1.722 50 C CB -1.021 26.842 27.740 0.205 0.000 2.017 50 C HN 0.422 nan 8.230 nan 0.000 0.488 51 I N 1.685 122.294 120.570 0.065 0.000 2.226 51 I HA -0.212 3.958 4.170 0.001 0.000 0.245 51 I C 2.769 178.892 176.117 0.010 0.000 1.100 51 I CA 1.575 62.888 61.300 0.022 0.000 1.374 51 I CB -0.523 37.470 38.000 -0.010 0.000 1.057 51 I HN 0.282 nan 8.210 nan 0.000 0.413 52 A N 0.779 123.613 122.820 0.022 0.000 1.858 52 A HA -0.201 4.120 4.320 0.001 0.000 0.216 52 A C 2.557 180.142 177.584 0.002 0.000 1.190 52 A CA 2.026 54.074 52.037 0.017 0.000 0.617 52 A CB -0.988 18.049 19.000 0.061 0.000 0.827 52 A HN 0.424 nan 8.150 nan 0.000 0.443 53 A N -0.310 122.547 122.820 0.061 0.000 1.902 53 A HA 0.146 4.466 4.320 0.001 0.000 0.217 53 A C 2.508 180.086 177.584 -0.009 0.000 1.181 53 A CA 2.266 54.341 52.037 0.062 0.000 0.623 53 A CB -1.011 18.072 19.000 0.139 0.000 0.818 53 A HN 1.086 nan 8.150 nan 0.000 0.443 54 A N -1.235 121.591 122.820 0.010 0.000 1.929 54 A HA -0.025 4.295 4.320 0.001 0.000 0.216 54 A C 2.291 179.844 177.584 -0.051 0.000 1.176 54 A CA 2.142 54.178 52.037 -0.002 0.000 0.628 54 A CB -1.178 17.834 19.000 0.020 0.000 0.816 54 A HN 0.421 nan 8.150 nan 0.000 0.444 55 T N -0.154 114.361 114.554 -0.064 0.000 2.708 55 T HA -0.146 4.204 4.350 0.001 0.000 0.266 55 T C 2.066 176.672 174.700 -0.156 0.000 1.037 55 T CA 1.655 63.705 62.100 -0.084 0.000 1.146 55 T CB -0.232 68.598 68.868 -0.065 0.000 0.865 55 T HN 0.508 nan 8.240 nan 0.000 0.435 56 R N 0.434 120.771 120.500 -0.272 0.000 2.092 56 R HA -0.026 4.314 4.340 0.001 0.000 0.231 56 R C 2.757 178.684 176.300 -0.623 0.000 1.119 56 R CA 1.437 57.221 56.100 -0.525 0.000 0.970 56 R CB -0.570 29.233 30.300 -0.828 0.000 0.864 56 R HN 0.306 nan 8.270 nan 0.000 0.440 57 T N 0.669 114.960 114.554 -0.440 0.000 2.708 57 T HA -0.101 4.249 4.350 0.001 0.000 0.266 57 T C 1.965 176.640 174.700 -0.043 0.000 1.037 57 T CA 1.334 63.366 62.100 -0.112 0.000 1.146 57 T CB -0.138 68.760 68.868 0.050 0.000 0.865 57 T HN -0.005 nan 8.240 nan 0.000 0.435 58 V N 1.567 121.445 119.914 -0.060 0.000 2.427 58 V HA -0.091 4.030 4.120 0.001 0.000 0.248 58 V C 2.728 178.802 176.094 -0.033 0.000 1.051 58 V CA 1.569 63.849 62.300 -0.033 0.000 1.048 58 V CB -0.975 30.829 31.823 -0.032 0.000 0.666 58 V HN 0.524 nan 8.190 nan 0.000 0.456 59 A N -0.784 122.000 122.820 -0.060 0.000 2.206 59 A HA -0.049 4.271 4.320 0.001 0.000 0.211 59 A C 1.169 178.745 177.584 -0.013 0.000 1.158 59 A CA 1.046 53.057 52.037 -0.042 0.000 0.761 59 A CB -0.181 18.782 19.000 -0.062 0.000 0.801 59 A HN 0.494 nan 8.150 nan 0.000 0.473 60 D N 0.009 120.413 120.400 0.006 0.000 2.441 60 D HA 0.317 4.958 4.640 0.001 0.000 0.287 60 D C -3.003 173.347 176.300 0.084 0.000 1.198 60 D CA -2.395 51.650 54.000 0.076 0.000 0.894 60 D CB 0.749 41.657 40.800 0.180 0.000 1.070 60 D HN 0.011 nan 8.370 nan 0.000 0.499 61 P HA 0.236 nan 4.420 nan 0.000 0.265 61 P C 1.038 178.367 177.300 0.049 0.000 1.193 61 P CA 0.576 63.700 63.100 0.040 0.000 0.765 61 P CB 0.940 32.656 31.700 0.028 0.000 0.823 62 G N 1.467 110.291 108.800 0.041 0.000 2.234 62 G HA2 -0.232 3.729 3.960 0.001 0.000 0.235 62 G HA3 -0.232 3.729 3.960 0.001 0.000 0.235 62 G C 0.395 175.320 174.900 0.041 0.000 0.997 62 G CA 0.284 45.405 45.100 0.036 0.000 0.623 62 G HN 0.842 nan 8.290 nan 0.000 0.514 63 S N 0.066 115.815 115.700 0.083 0.000 2.645 63 S HA 0.839 5.309 4.470 0.001 0.000 0.266 63 S C 0.224 174.888 174.600 0.106 0.000 1.258 63 S CA -0.363 57.906 58.200 0.116 0.000 0.990 63 S CB 1.926 65.294 63.200 0.280 0.000 0.967 63 S HN 0.756 nan 8.310 nan 0.000 0.556 64 L N -0.145 121.147 121.223 0.115 0.000 2.257 64 L HA 0.863 5.203 4.340 0.001 0.000 0.257 64 L C 0.395 177.428 176.870 0.271 0.000 1.033 64 L CA -0.936 53.993 54.840 0.147 0.000 0.835 64 L CB 2.251 44.298 42.059 -0.020 0.000 1.398 64 L HN 0.947 nan 8.230 nan 0.000 0.429 65 G N 0.413 109.417 108.800 0.339 0.000 2.696 65 G HA2 0.767 4.728 3.960 0.001 0.000 0.295 65 G HA3 0.767 4.728 3.960 0.001 0.000 0.295 65 G C -1.627 173.395 174.900 0.205 0.000 1.398 65 G CA -0.355 44.910 45.100 0.275 0.000 0.920 65 G HN 0.367 nan 8.290 nan 0.000 0.492 66 I N 1.044 121.687 120.570 0.121 0.000 2.534 66 I HA 0.437 4.607 4.170 0.001 0.000 0.288 66 I C -0.301 175.828 176.117 0.020 0.000 1.077 66 I CA -1.248 60.055 61.300 0.005 0.000 1.051 66 I CB 2.314 40.316 38.000 0.002 0.000 1.234 66 I HN 0.424 nan 8.210 nan 0.000 0.425 67 V N 4.919 124.826 119.914 -0.011 0.000 2.555 67 V HA 0.660 4.780 4.120 0.001 0.000 0.302 67 V C -0.952 175.134 176.094 -0.013 0.000 1.038 67 V CA -0.621 61.690 62.300 0.018 0.000 0.887 67 V CB 2.015 33.864 31.823 0.043 0.000 0.991 67 V HN 0.425 nan 8.190 nan 0.000 0.434 68 L N 4.522 125.742 121.223 -0.004 0.000 2.365 68 L HA 1.000 5.341 4.340 0.001 0.000 0.273 68 L C 0.546 177.394 176.870 -0.037 0.000 1.000 68 L CA 0.321 55.148 54.840 -0.022 0.000 0.819 68 L CB 1.128 43.176 42.059 -0.018 0.000 1.284 68 L HN 1.089 nan 8.230 nan 0.000 0.418 69 G N 0.719 109.481 108.800 -0.064 0.000 2.976 69 G HA2 0.516 4.476 3.960 0.001 0.000 0.276 69 G HA3 0.516 4.476 3.960 0.001 0.000 0.276 69 G C 0.497 175.345 174.900 -0.087 0.000 1.207 69 G CA 0.205 45.240 45.100 -0.108 0.000 0.803 69 G HN 0.634 nan 8.290 nan 0.000 0.572 70 G N -0.085 108.650 108.800 -0.108 0.000 2.424 70 G HA2 0.038 3.999 3.960 0.001 0.000 0.214 70 G HA3 0.038 3.999 3.960 0.001 0.000 0.214 70 G C 1.985 176.842 174.900 -0.073 0.000 1.202 70 G CA 2.455 47.512 45.100 -0.071 0.000 0.793 70 G HN 1.335 nan 8.290 nan 0.000 0.534 71 S N -1.095 114.549 115.700 -0.093 0.000 2.492 71 S HA 0.367 4.838 4.470 0.001 0.000 0.218 71 S C 1.988 176.546 174.600 -0.070 0.000 1.016 71 S CA 1.048 59.195 58.200 -0.088 0.000 0.916 71 S CB 0.236 63.379 63.200 -0.096 0.000 0.791 71 S HN 1.644 nan 8.310 nan 0.000 0.513 72 G N 1.867 110.608 108.800 -0.097 0.000 2.205 72 G HA2 -0.326 3.635 3.960 0.001 0.000 0.261 72 G HA3 -0.326 3.635 3.960 0.001 0.000 0.261 72 G C 0.950 175.785 174.900 -0.107 0.000 0.980 72 G CA 0.454 45.501 45.100 -0.088 0.000 0.632 72 G HN 0.464 nan 8.290 nan 0.000 0.533 73 N N 0.942 119.569 118.700 -0.121 0.000 2.135 73 N HA -0.041 4.699 4.740 0.001 0.000 0.186 73 N C 2.459 177.889 175.510 -0.134 0.000 1.027 73 N CA 1.843 54.833 53.050 -0.099 0.000 0.849 73 N CB -0.895 37.545 38.487 -0.079 0.000 1.002 73 N HN 0.513 nan 8.380 nan 0.000 0.425 74 G N 1.112 109.759 108.800 -0.255 0.000 2.469 74 G HA2 -0.257 3.704 3.960 0.001 0.000 0.220 74 G HA3 -0.257 3.704 3.960 0.001 0.000 0.220 74 G C 1.492 176.203 174.900 -0.314 0.000 1.136 74 G CA 1.013 45.887 45.100 -0.377 0.000 0.759 74 G HN 0.322 nan 8.290 nan 0.000 0.562 75 E N 0.489 120.474 120.200 -0.358 0.000 2.046 75 E HA -0.073 4.277 4.350 0.001 0.000 0.190 75 E C 2.631 179.231 176.600 0.000 0.000 0.982 75 E CA 1.527 57.859 56.400 -0.113 0.000 0.800 75 E CB -0.346 29.288 29.700 -0.111 0.000 0.756 75 E HN 0.707 nan 8.360 nan 0.000 0.449 76 Q N 0.636 120.419 119.800 -0.029 0.000 2.167 76 Q HA -0.082 4.259 4.340 0.001 0.000 0.202 76 Q C 1.932 177.946 176.000 0.024 0.000 0.970 76 Q CA 1.406 57.208 55.803 -0.002 0.000 0.855 76 Q CB -0.584 28.146 28.738 -0.014 0.000 0.911 76 Q HN 0.303 nan 8.270 nan 0.000 0.438 77 I N 1.117 121.704 120.570 0.028 0.000 2.179 77 I HA -0.282 3.889 4.170 0.001 0.000 0.242 77 I C 2.466 178.632 176.117 0.082 0.000 1.088 77 I CA 1.207 62.539 61.300 0.053 0.000 1.357 77 I CB -0.549 37.486 38.000 0.057 0.000 1.051 77 I HN 0.426 nan 8.210 nan 0.000 0.409 78 A N 0.626 123.522 122.820 0.128 0.000 1.902 78 A HA -0.153 4.167 4.320 0.001 0.000 0.217 78 A C 2.542 180.177 177.584 0.086 0.000 1.181 78 A CA 1.810 53.928 52.037 0.135 0.000 0.623 78 A CB -0.903 18.235 19.000 0.231 0.000 0.818 78 A HN 0.427 nan 8.150 nan 0.000 0.443 79 A N 0.160 123.027 122.820 0.079 0.000 1.933 79 A HA -0.196 4.125 4.320 0.001 0.000 0.218 79 A C 1.858 179.468 177.584 0.043 0.000 1.175 79 A CA 1.694 53.764 52.037 0.055 0.000 0.628 79 A CB -0.622 18.406 19.000 0.047 0.000 0.814 79 A HN 0.544 nan 8.150 nan 0.000 0.444 80 N N -0.188 118.539 118.700 0.045 0.000 2.520 80 N HA -0.073 4.668 4.740 0.001 0.000 0.185 80 N C 1.096 176.637 175.510 0.052 0.000 1.068 80 N CA 0.682 53.759 53.050 0.045 0.000 0.911 80 N CB -0.064 38.450 38.487 0.045 0.000 0.961 80 N HN 0.339 nan 8.380 nan 0.000 0.446 81 K N 0.525 120.955 120.400 0.051 0.000 2.365 81 K HA 0.083 4.404 4.320 0.001 0.000 0.199 81 K C 0.357 176.981 176.600 0.040 0.000 1.045 81 K CA 0.032 56.349 56.287 0.050 0.000 0.962 81 K CB -0.180 32.345 32.500 0.042 0.000 0.759 81 K HN -0.017 nan 8.250 nan 0.000 0.469 82 V N 4.286 124.217 119.914 0.030 0.000 2.521 82 V HA 0.047 4.167 4.120 0.001 0.000 0.286 82 V C -2.234 173.869 176.094 0.014 0.000 1.034 82 V CA -1.518 60.791 62.300 0.015 0.000 1.045 82 V CB 0.428 32.254 31.823 0.006 0.000 0.974 82 V HN 0.031 nan 8.190 nan 0.000 0.480 83 P HA 0.183 nan 4.420 nan 0.000 0.261 83 P C 0.962 178.257 177.300 -0.008 0.000 1.183 83 P CA 1.426 64.523 63.100 -0.003 0.000 0.761 83 P CB 0.446 32.135 31.700 -0.018 0.000 0.785 84 G N 2.146 110.943 108.800 -0.004 0.000 2.195 84 G HA2 -0.173 3.787 3.960 0.001 0.000 0.246 84 G HA3 -0.173 3.787 3.960 0.001 0.000 0.246 84 G C 0.373 175.268 174.900 -0.009 0.000 0.984 84 G CA -0.015 45.079 45.100 -0.010 0.000 0.633 84 G HN 0.853 nan 8.290 nan 0.000 0.525 85 A N 0.170 122.991 122.820 0.002 0.000 2.327 85 A HA 0.832 5.152 4.320 0.001 0.000 0.283 85 A C 0.466 178.055 177.584 0.010 0.000 1.127 85 A CA -0.172 51.869 52.037 0.006 0.000 0.810 85 A CB 0.521 19.529 19.000 0.013 0.000 1.066 85 A HN 0.485 nan 8.150 nan 0.000 0.492 86 R N 1.073 121.575 120.500 0.004 0.000 2.435 86 R HA 0.433 4.774 4.340 0.001 0.000 0.308 86 R C -1.583 174.726 176.300 0.015 0.000 0.975 86 R CA -0.235 55.867 56.100 0.004 0.000 0.867 86 R CB 1.585 31.870 30.300 -0.025 0.000 1.171 86 R HN 0.628 nan 8.270 nan 0.000 0.470 87 C N 3.466 122.775 119.300 0.014 0.000 2.316 87 C HA 0.726 5.186 4.460 0.001 0.000 0.324 87 C C 0.467 175.453 174.990 -0.008 0.000 1.226 87 C CA -0.259 58.759 59.018 0.001 0.000 1.450 87 C CB -0.057 27.685 27.740 0.003 0.000 2.123 87 C HN 0.930 nan 8.230 nan 0.000 0.454 88 A N 4.783 127.586 122.820 -0.027 0.000 2.286 88 A HA 0.692 5.013 4.320 0.001 0.000 0.286 88 A C -0.684 176.879 177.584 -0.036 0.000 1.097 88 A CA -0.516 51.510 52.037 -0.020 0.000 0.821 88 A CB 0.496 19.484 19.000 -0.020 0.000 1.076 88 A HN 0.993 nan 8.150 nan 0.000 0.490 89 L N 1.624 122.858 121.223 0.017 0.000 2.257 89 L HA 0.605 4.945 4.340 0.001 0.000 0.290 89 L C 0.344 177.265 176.870 0.084 0.000 1.044 89 L CA 0.169 55.039 54.840 0.050 0.000 0.810 89 L CB 0.795 42.914 42.059 0.100 0.000 1.193 89 L HN 0.705 nan 8.230 nan 0.000 0.425 90 A N 6.637 129.458 122.820 0.001 0.000 2.260 90 A HA 0.449 4.769 4.320 0.001 0.000 0.312 90 A C 0.082 177.706 177.584 0.066 0.000 1.321 90 A CA -0.571 51.428 52.037 -0.063 0.000 0.928 90 A CB -0.008 18.883 19.000 -0.182 0.000 1.158 90 A HN 0.953 nan 8.150 nan 0.000 0.542 91 W N 2.461 123.754 121.300 -0.013 0.000 2.862 91 W HA 0.405 5.065 4.660 0.001 0.000 0.376 91 W C -0.233 176.302 176.519 0.025 0.000 1.028 91 W CA 0.289 57.691 57.345 0.093 0.000 1.757 91 W CB -0.995 28.551 29.460 0.144 0.000 1.128 91 W HN 0.896 nan 8.180 nan 0.000 0.566 92 S N -1.433 114.014 115.700 -0.421 0.000 2.587 92 S HA 0.325 4.795 4.470 0.001 0.000 0.269 92 S C 0.186 174.581 174.600 -0.342 0.000 1.154 92 S CA -0.387 57.561 58.200 -0.420 0.000 0.824 92 S CB 2.209 64.977 63.200 -0.719 0.000 1.118 92 S HN -0.195 nan 8.310 nan 0.000 0.462 93 V N 1.668 121.439 119.914 -0.238 0.000 2.332 93 V HA -0.219 3.901 4.120 0.001 0.000 0.248 93 V C 2.906 178.890 176.094 -0.184 0.000 1.055 93 V CA 2.567 64.766 62.300 -0.169 0.000 1.038 93 V CB -1.012 30.743 31.823 -0.114 0.000 0.651 93 V HN 0.979 nan 8.190 nan 0.000 0.450 94 Q N 0.031 119.690 119.800 -0.235 0.000 2.050 94 Q HA -0.236 4.104 4.340 0.001 0.000 0.202 94 Q C 2.357 178.200 176.000 -0.262 0.000 0.980 94 Q CA 2.526 58.191 55.803 -0.230 0.000 0.840 94 Q CB -0.181 28.413 28.738 -0.241 0.000 0.898 94 Q HN 0.855 nan 8.270 nan 0.000 0.424 95 T N -1.903 112.420 114.554 -0.386 0.000 2.904 95 T HA 0.054 4.404 4.350 0.001 0.000 0.267 95 T C 1.860 176.441 174.700 -0.198 0.000 1.059 95 T CA 0.879 62.777 62.100 -0.336 0.000 1.137 95 T CB -0.340 68.206 68.868 -0.537 0.000 0.879 95 T HN 0.330 nan 8.240 nan 0.000 0.467 96 A N 2.039 124.752 122.820 -0.178 0.000 1.877 96 A HA 0.326 4.647 4.320 0.001 0.000 0.216 96 A C 2.821 180.424 177.584 0.032 0.000 1.186 96 A CA 1.826 53.831 52.037 -0.052 0.000 0.620 96 A CB -1.414 17.563 19.000 -0.038 0.000 0.822 96 A HN 0.696 nan 8.150 nan 0.000 0.443 97 A N -0.357 122.442 122.820 -0.034 0.000 1.877 97 A HA -0.031 4.289 4.320 0.001 0.000 0.216 97 A C 2.160 179.714 177.584 -0.050 0.000 1.186 97 A CA 1.504 53.526 52.037 -0.026 0.000 0.620 97 A CB -0.610 18.355 19.000 -0.058 0.000 0.822 97 A HN 0.463 nan 8.150 nan 0.000 0.443 98 L N -0.824 120.321 121.223 -0.129 0.000 2.201 98 L HA -0.148 4.192 4.340 0.001 0.000 0.212 98 L C 3.043 179.854 176.870 -0.098 0.000 1.105 98 L CA 0.742 55.442 54.840 -0.232 0.000 0.775 98 L CB -0.473 41.398 42.059 -0.313 0.000 0.913 98 L HN 0.451 nan 8.230 nan 0.000 0.440 99 A N 0.022 122.829 122.820 -0.022 0.000 1.908 99 A HA -0.195 4.126 4.320 0.001 0.000 0.218 99 A C 2.391 180.032 177.584 0.094 0.000 1.181 99 A CA 1.392 53.455 52.037 0.043 0.000 0.627 99 A CB -0.320 18.718 19.000 0.063 0.000 0.818 99 A HN 0.252 nan 8.150 nan 0.000 0.445 100 R N -0.381 120.194 120.500 0.125 0.000 2.062 100 R HA -0.028 4.312 4.340 0.001 0.000 0.229 100 R C 2.009 178.447 176.300 0.230 0.000 1.128 100 R CA 1.431 57.609 56.100 0.130 0.000 0.960 100 R CB -0.848 29.497 30.300 0.076 0.000 0.855 100 R HN 0.727 nan 8.270 nan 0.000 0.432 101 E N -0.404 119.905 120.200 0.182 0.000 2.051 101 E HA -0.157 4.193 4.350 0.001 0.000 0.192 101 E C 1.857 178.698 176.600 0.402 0.000 0.991 101 E CA 1.199 57.756 56.400 0.261 0.000 0.799 101 E CB 0.033 29.812 29.700 0.132 0.000 0.748 101 E HN 0.574 nan 8.360 nan 0.000 0.449 102 H N -1.298 117.759 119.070 -0.022 0.000 2.460 102 H HA 0.164 4.720 4.556 0.001 0.000 0.297 102 H C 1.389 176.645 175.328 -0.120 0.000 1.023 102 H CA 0.121 55.923 56.048 -0.409 0.000 1.321 102 H CB 0.521 30.043 29.762 -0.400 0.000 1.455 102 H HN 0.033 nan 8.280 nan 0.000 0.539 103 N N 1.090 119.841 118.700 0.085 0.000 2.299 103 N HA -0.086 4.655 4.740 0.001 0.000 0.187 103 N C 0.224 175.610 175.510 -0.206 0.000 1.099 103 N CA 0.168 53.210 53.050 -0.013 0.000 0.867 103 N CB 0.147 38.639 38.487 0.009 0.000 0.974 103 N HN 0.244 nan 8.380 nan 0.000 0.477 104 N N 1.110 119.625 118.700 -0.308 0.000 2.716 104 N HA -0.212 4.528 4.740 0.001 0.000 0.250 104 N C -0.662 174.679 175.510 -0.282 0.000 1.033 104 N CA 0.564 53.259 53.050 -0.592 0.000 0.727 104 N CB -1.203 36.345 38.487 -1.565 0.000 0.950 104 N HN 0.352 nan 8.380 nan 0.000 0.541 105 A N 0.363 123.139 122.820 -0.074 0.000 2.491 105 A HA 0.195 4.515 4.320 0.001 0.000 0.261 105 A C 1.216 178.868 177.584 0.112 0.000 1.101 105 A CA 0.092 52.144 52.037 0.024 0.000 0.772 105 A CB 0.315 19.365 19.000 0.083 0.000 1.043 105 A HN 0.525 nan 8.150 nan 0.000 0.501 106 Q N 1.410 121.256 119.800 0.077 0.000 2.311 106 Q HA 0.214 4.555 4.340 0.001 0.000 0.203 106 Q C -0.452 175.736 176.000 0.313 0.000 0.954 106 Q CA 0.881 56.762 55.803 0.130 0.000 0.885 106 Q CB -0.136 28.638 28.738 0.061 0.000 0.963 106 Q HN 0.710 nan 8.270 nan 0.000 0.471 107 L N 0.144 121.506 121.223 0.233 0.000 2.354 107 L HA 0.566 4.906 4.340 0.001 0.000 0.264 107 L C -0.701 176.083 176.870 -0.143 0.000 1.008 107 L CA -1.068 53.849 54.840 0.128 0.000 0.819 107 L CB 2.001 44.096 42.059 0.059 0.000 1.339 107 L HN 0.036 nan 8.230 nan 0.000 0.420 108 I N -1.669 118.622 120.570 -0.465 0.000 2.689 108 I HA 0.914 5.085 4.170 0.001 0.000 0.299 108 I C 0.060 176.023 176.117 -0.256 0.000 1.059 108 I CA -0.752 60.278 61.300 -0.450 0.000 1.055 108 I CB 2.084 39.617 38.000 -0.778 0.000 1.243 108 I HN 0.529 nan 8.210 nan 0.000 0.425 109 G N 4.837 113.547 108.800 -0.150 0.000 2.377 109 G HA2 0.732 4.692 3.960 0.001 0.000 0.299 109 G HA3 0.732 4.692 3.960 0.001 0.000 0.299 109 G C -0.850 174.007 174.900 -0.071 0.000 1.150 109 G CA -0.665 44.382 45.100 -0.089 0.000 0.847 109 G HN 0.607 nan 8.290 nan 0.000 0.501 110 I N 0.729 121.274 120.570 -0.042 0.000 2.582 110 I HA 0.401 4.571 4.170 0.001 0.000 0.292 110 I C 0.534 176.680 176.117 0.048 0.000 1.066 110 I CA -1.002 60.310 61.300 0.021 0.000 1.053 110 I CB 2.611 40.603 38.000 -0.014 0.000 1.241 110 I HN 0.570 nan 8.210 nan 0.000 0.421 111 G N 3.242 112.108 108.800 0.110 0.000 2.457 111 G HA2 0.366 4.327 3.960 0.001 0.000 0.316 111 G HA3 0.366 4.327 3.960 0.001 0.000 0.316 111 G C 0.931 175.870 174.900 0.065 0.000 1.030 111 G CA -0.166 44.954 45.100 0.034 0.000 1.073 111 G HN 0.930 nan 8.290 nan 0.000 0.430 112 G N 2.456 111.280 108.800 0.040 0.000 2.442 112 G HA2 -0.233 3.727 3.960 0.001 0.000 0.219 112 G HA3 -0.233 3.727 3.960 0.001 0.000 0.219 112 G C 1.693 176.600 174.900 0.012 0.000 1.141 112 G CA 0.312 45.439 45.100 0.045 0.000 0.763 112 G HN 0.600 nan 8.290 nan 0.000 0.554 113 R N -0.565 119.919 120.500 -0.027 0.000 2.307 113 R HA 0.201 4.541 4.340 0.001 0.000 0.199 113 R C 1.939 178.174 176.300 -0.108 0.000 1.000 113 R CA 0.395 56.467 56.100 -0.046 0.000 1.023 113 R CB 0.012 30.290 30.300 -0.037 0.000 0.908 113 R HN 0.289 nan 8.270 nan 0.000 0.473 114 M N -0.481 118.990 119.600 -0.214 0.000 2.465 114 M HA 0.130 4.610 4.480 0.001 0.000 0.249 114 M C -0.056 175.916 176.300 -0.546 0.000 1.130 114 M CA 0.838 55.880 55.300 -0.430 0.000 1.067 114 M CB 0.137 32.352 32.600 -0.642 0.000 1.394 114 M HN 0.025 nan 8.290 nan 0.000 0.483 115 H N -0.388 118.687 119.070 0.009 0.000 2.821 115 H HA 0.365 4.922 4.556 0.001 0.000 0.373 115 H C -0.008 175.317 175.328 -0.004 0.000 1.165 115 H CA -0.668 55.386 56.048 0.010 0.000 1.154 115 H CB 1.072 30.841 29.762 0.011 0.000 1.765 115 H HN 0.033 nan 8.280 nan 0.000 0.549 116 T N -1.723 112.906 114.554 0.125 0.000 2.802 116 T HA 0.107 4.458 4.350 0.001 0.000 0.305 116 T C 1.624 176.348 174.700 0.040 0.000 1.053 116 T CA -0.567 61.567 62.100 0.057 0.000 1.058 116 T CB 0.544 69.432 68.868 0.033 0.000 0.988 116 T HN 0.268 nan 8.240 nan 0.000 0.539 117 V N 1.898 121.814 119.914 0.003 0.000 2.295 117 V HA -0.146 3.974 4.120 0.001 0.000 0.246 117 V C 3.127 179.183 176.094 -0.064 0.000 1.049 117 V CA 2.292 64.574 62.300 -0.030 0.000 1.024 117 V CB -1.750 30.050 31.823 -0.039 0.000 0.648 117 V HN 1.096 nan 8.190 nan 0.000 0.447 118 A N -0.284 122.504 122.820 -0.054 0.000 1.892 118 A HA -0.307 4.013 4.320 0.001 0.000 0.218 118 A C 2.175 179.712 177.584 -0.078 0.000 1.188 118 A CA 2.253 54.247 52.037 -0.072 0.000 0.631 118 A CB -0.574 18.401 19.000 -0.042 0.000 0.822 118 A HN 0.638 nan 8.150 nan 0.000 0.447 119 E N -0.553 119.620 120.200 -0.045 0.000 2.110 119 E HA -0.084 4.266 4.350 0.001 0.000 0.193 119 E C 2.294 178.803 176.600 -0.151 0.000 0.988 119 E CA 0.966 57.328 56.400 -0.063 0.000 0.804 119 E CB -0.265 29.446 29.700 0.019 0.000 0.745 119 E HN 0.640 nan 8.360 nan 0.000 0.458 120 A N 0.917 123.658 122.820 -0.131 0.000 1.897 120 A HA -0.108 4.212 4.320 0.001 0.000 0.215 120 A C 2.143 179.634 177.584 -0.155 0.000 1.181 120 A CA 0.838 52.775 52.037 -0.168 0.000 0.620 120 A CB -0.483 18.474 19.000 -0.071 0.000 0.821 120 A HN 0.126 nan 8.150 nan 0.000 0.443 121 L N -0.806 120.309 121.223 -0.179 0.000 2.141 121 L HA -0.160 4.181 4.340 0.001 0.000 0.209 121 L C 3.028 179.798 176.870 -0.166 0.000 1.094 121 L CA 0.932 55.609 54.840 -0.272 0.000 0.763 121 L CB -0.597 41.135 42.059 -0.545 0.000 0.908 121 L HN 0.443 nan 8.230 nan 0.000 0.437 122 A N 0.441 123.183 122.820 -0.129 0.000 1.930 122 A HA -0.150 4.170 4.320 0.001 0.000 0.217 122 A C 2.209 179.749 177.584 -0.072 0.000 1.175 122 A CA 1.310 53.301 52.037 -0.078 0.000 0.627 122 A CB -0.519 18.434 19.000 -0.077 0.000 0.815 122 A HN 0.324 nan 8.150 nan 0.000 0.443 123 I N -0.548 119.951 120.570 -0.118 0.000 2.179 123 I HA -0.212 3.959 4.170 0.001 0.000 0.242 123 I C 2.355 178.452 176.117 -0.033 0.000 1.088 123 I CA 1.098 62.325 61.300 -0.121 0.000 1.357 123 I CB -0.279 37.590 38.000 -0.219 0.000 1.051 123 I HN 0.152 nan 8.210 nan 0.000 0.409 124 V N 0.737 120.640 119.914 -0.018 0.000 2.287 124 V HA -0.313 3.808 4.120 0.001 0.000 0.248 124 V C 2.088 178.236 176.094 0.091 0.000 1.053 124 V CA 2.040 64.381 62.300 0.068 0.000 1.027 124 V CB -0.694 31.171 31.823 0.069 0.000 0.646 124 V HN 0.406 nan 8.190 nan 0.000 0.447 125 D N 0.454 120.901 120.400 0.077 0.000 2.123 125 D HA -0.151 4.490 4.640 0.001 0.000 0.196 125 D C 2.218 178.538 176.300 0.034 0.000 0.992 125 D CA 1.757 55.798 54.000 0.069 0.000 0.833 125 D CB -0.369 40.490 40.800 0.098 0.000 0.954 125 D HN 0.455 nan 8.370 nan 0.000 0.455 126 A N 0.222 123.063 122.820 0.035 0.000 1.930 126 A HA -0.154 4.166 4.320 0.001 0.000 0.217 126 A C 2.067 179.689 177.584 0.064 0.000 1.175 126 A CA 0.905 52.958 52.037 0.026 0.000 0.627 126 A CB -0.847 18.151 19.000 -0.003 0.000 0.815 126 A HN 0.247 nan 8.150 nan 0.000 0.443 127 F N 1.153 121.063 119.950 -0.066 0.000 2.146 127 F HA -0.119 4.408 4.527 0.001 0.000 0.298 127 F C 2.111 177.878 175.800 -0.055 0.000 1.096 127 F CA 1.933 59.897 58.000 -0.060 0.000 1.275 127 F CB -0.247 38.713 39.000 -0.066 0.000 1.008 127 F HN 0.116 nan 8.300 nan 0.000 0.480 128 V N -1.826 117.956 119.914 -0.221 0.000 3.461 128 V HA 0.044 4.164 4.120 0.001 0.000 0.267 128 V C 1.549 177.539 176.094 -0.173 0.000 1.186 128 V CA 1.606 63.694 62.300 -0.352 0.000 1.154 128 V CB -1.365 30.188 31.823 -0.450 0.000 0.802 128 V HN 0.511 nan 8.190 nan 0.000 0.474 129 T N -3.791 110.708 114.554 -0.091 0.000 2.969 129 T HA 0.158 4.509 4.350 0.001 0.000 0.250 129 T C 0.861 175.546 174.700 -0.025 0.000 1.021 129 T CA 0.489 62.576 62.100 -0.021 0.000 1.003 129 T CB -0.227 68.648 68.868 0.013 0.000 1.040 129 T HN 0.414 nan 8.240 nan 0.000 0.492 130 T N 5.572 120.102 114.554 -0.039 0.000 2.761 130 T HA 0.419 4.769 4.350 0.001 0.000 0.296 130 T C -2.495 172.210 174.700 0.007 0.000 0.934 130 T CA -0.954 61.141 62.100 -0.009 0.000 1.091 130 T CB 1.119 69.989 68.868 0.003 0.000 0.896 130 T HN 0.266 nan 8.240 nan 0.000 0.515 131 P HA 0.087 nan 4.420 nan 0.000 0.277 131 P C -0.239 177.161 177.300 0.167 0.000 1.240 131 P CA -0.884 62.263 63.100 0.079 0.000 0.798 131 P CB 0.855 32.584 31.700 0.048 0.000 0.979 132 W N 3.604 124.901 121.300 -0.005 0.000 2.308 132 W HA 0.017 4.677 4.660 0.000 0.000 0.324 132 W C 0.894 177.437 176.519 0.041 0.000 1.387 132 W CA -0.070 57.286 57.345 0.019 0.000 1.250 132 W CB 0.663 30.133 29.460 0.016 0.000 1.257 132 W HN 0.511 nan 8.180 nan 0.000 0.554 133 S N 4.305 119.870 115.700 -0.225 0.000 2.406 133 S HA -0.191 4.280 4.470 0.001 0.000 0.228 133 S C 0.995 175.143 174.600 -0.753 0.000 1.020 133 S CA 1.405 59.381 58.200 -0.374 0.000 0.965 133 S CB -0.221 62.906 63.200 -0.123 0.000 0.798 133 S HN 0.731 nan 8.310 nan 0.000 0.488 134 K N 0.152 119.512 120.400 -1.732 0.000 3.341 134 K HA -0.156 4.164 4.320 0.001 0.000 0.305 134 K C 0.265 176.512 176.600 -0.588 0.000 1.270 134 K CA 0.360 55.854 56.287 -1.323 0.000 0.897 134 K CB -2.788 29.295 32.500 -0.694 0.000 1.264 134 K HN 0.656 nan 8.250 nan 0.000 0.468 135 A N 1.474 124.020 122.820 -0.457 0.000 2.498 135 A HA 0.023 4.344 4.320 0.001 0.000 0.239 135 A C 1.518 178.993 177.584 -0.182 0.000 1.068 135 A CA 0.495 52.380 52.037 -0.252 0.000 0.766 135 A CB 0.600 19.448 19.000 -0.254 0.000 1.003 135 A HN 0.406 nan 8.150 nan 0.000 0.497 136 Q N 1.321 121.033 119.800 -0.147 0.000 2.077 136 Q HA -0.271 4.069 4.340 0.001 0.000 0.206 136 Q C 2.140 178.098 176.000 -0.069 0.000 0.989 136 Q CA 2.406 58.161 55.803 -0.079 0.000 0.853 136 Q CB -0.160 28.534 28.738 -0.074 0.000 0.907 136 Q HN 0.889 nan 8.270 nan 0.000 0.418 137 R N -1.374 119.021 120.500 -0.176 0.000 2.092 137 R HA -0.157 4.183 4.340 0.001 0.000 0.231 137 R C 1.631 177.900 176.300 -0.051 0.000 1.119 137 R CA 1.856 57.863 56.100 -0.155 0.000 0.970 137 R CB -0.721 29.433 30.300 -0.244 0.000 0.864 137 R HN 0.500 nan 8.270 nan 0.000 0.440 138 H N 0.053 119.162 119.070 0.065 0.000 2.357 138 H HA -0.065 4.491 4.556 0.000 0.000 0.301 138 H C 2.167 177.675 175.328 0.300 0.000 1.082 138 H CA 1.252 57.418 56.048 0.197 0.000 1.342 138 H CB 0.089 30.032 29.762 0.303 0.000 1.389 138 H HN 0.214 nan 8.280 nan 0.000 0.511 139 Q N 1.390 121.444 119.800 0.424 0.000 2.124 139 Q HA -0.138 4.203 4.340 0.001 0.000 0.202 139 Q C 2.279 178.393 176.000 0.189 0.000 0.977 139 Q CA 1.357 57.371 55.803 0.352 0.000 0.850 139 Q CB -0.039 28.879 28.738 0.299 0.000 0.901 139 Q HN 0.309 nan 8.270 nan 0.000 0.429 140 R N -0.535 120.042 120.500 0.129 0.000 2.081 140 R HA -0.106 4.235 4.340 0.001 0.000 0.235 140 R C 2.144 178.496 176.300 0.087 0.000 1.131 140 R CA 1.564 57.714 56.100 0.083 0.000 0.960 140 R CB -0.023 30.304 30.300 0.046 0.000 0.856 140 R HN 0.179 nan 8.270 nan 0.000 0.436 141 R N 0.090 120.654 120.500 0.106 0.000 2.075 141 R HA -0.043 4.298 4.340 0.001 0.000 0.232 141 R C 2.345 178.701 176.300 0.092 0.000 1.126 141 R CA 1.649 57.807 56.100 0.098 0.000 0.963 141 R CB -0.352 30.020 30.300 0.120 0.000 0.858 141 R HN 0.267 nan 8.270 nan 0.000 0.435 142 I N 1.053 121.687 120.570 0.107 0.000 2.208 142 I HA -0.306 3.864 4.170 0.001 0.000 0.245 142 I C 1.422 177.576 176.117 0.062 0.000 1.097 142 I CA 1.332 62.672 61.300 0.066 0.000 1.363 142 I CB -0.276 37.748 38.000 0.039 0.000 1.051 142 I HN 0.149 nan 8.210 nan 0.000 0.413 143 D N 0.742 121.187 120.400 0.075 0.000 2.144 143 D HA -0.100 4.540 4.640 0.001 0.000 0.200 143 D C 2.239 178.577 176.300 0.064 0.000 0.978 143 D CA 1.204 55.243 54.000 0.064 0.000 0.833 143 D CB -0.164 40.674 40.800 0.064 0.000 0.961 143 D HN 0.320 nan 8.370 nan 0.000 0.470 144 I N 0.294 120.905 120.570 0.068 0.000 2.179 144 I HA -0.243 3.927 4.170 0.001 0.000 0.242 144 I C 2.289 178.465 176.117 0.099 0.000 1.088 144 I CA 0.600 61.944 61.300 0.073 0.000 1.357 144 I CB -0.093 37.943 38.000 0.059 0.000 1.051 144 I HN 0.010 nan 8.210 nan 0.000 0.409 145 L N 0.967 122.247 121.223 0.094 0.000 2.056 145 L HA -0.104 4.237 4.340 0.001 0.000 0.207 145 L C 2.524 179.482 176.870 0.147 0.000 1.078 145 L CA 2.008 56.926 54.840 0.129 0.000 0.749 145 L CB -0.722 41.392 42.059 0.093 0.000 0.901 145 L HN 0.183 nan 8.230 nan 0.000 0.433 146 A N -0.782 122.090 122.820 0.086 0.000 1.933 146 A HA -0.241 4.080 4.320 0.001 0.000 0.218 146 A C 2.239 179.846 177.584 0.039 0.000 1.175 146 A CA 1.712 53.780 52.037 0.052 0.000 0.628 146 A CB -0.629 18.388 19.000 0.029 0.000 0.814 146 A HN 0.546 nan 8.150 nan 0.000 0.444 147 E N -1.133 119.103 120.200 0.060 0.000 2.107 147 E HA -0.190 4.161 4.350 0.001 0.000 0.191 147 E C 1.717 178.347 176.600 0.050 0.000 0.982 147 E CA 1.488 57.913 56.400 0.042 0.000 0.809 147 E CB -0.568 29.164 29.700 0.054 0.000 0.756 147 E HN 0.694 nan 8.360 nan 0.000 0.459 148 Y N 0.929 121.237 120.300 0.013 0.000 2.181 148 Y HA -0.136 4.415 4.550 0.001 0.000 0.288 148 Y C 2.186 178.098 175.900 0.020 0.000 1.146 148 Y CA 2.177 60.300 58.100 0.037 0.000 1.164 148 Y CB -0.090 38.408 38.460 0.063 0.000 0.982 148 Y HN 0.152 nan 8.280 nan 0.000 0.515 149 E N 0.129 120.278 120.200 -0.085 0.000 2.153 149 E HA -0.257 4.093 4.350 0.001 0.000 0.194 149 E C 2.405 178.775 176.600 -0.383 0.000 0.988 149 E CA 0.979 57.254 56.400 -0.209 0.000 0.811 149 E CB -0.155 29.534 29.700 -0.019 0.000 0.746 149 E HN 0.447 nan 8.360 nan 0.000 0.466 150 R N -0.430 119.920 120.500 -0.251 0.000 2.073 150 R HA -0.088 4.253 4.340 0.001 0.000 0.229 150 R C 2.040 178.159 176.300 -0.302 0.000 1.120 150 R CA 1.912 57.876 56.100 -0.227 0.000 0.967 150 R CB -0.027 30.204 30.300 -0.115 0.000 0.862 150 R HN 0.267 nan 8.270 nan 0.000 0.436 151 T N -4.221 110.145 114.554 -0.313 0.000 2.971 151 T HA 0.091 4.441 4.350 0.001 0.000 0.252 151 T C 0.125 174.680 174.700 -0.242 0.000 1.022 151 T CA -0.146 61.816 62.100 -0.230 0.000 0.980 151 T CB 0.148 68.957 68.868 -0.098 0.000 1.044 151 T HN 0.352 nan 8.240 nan 0.000 0.501 152 H N 1.507 120.322 119.070 -0.426 0.000 2.822 152 H HA -0.108 4.448 4.556 0.001 0.000 0.295 152 H C -0.557 174.672 175.328 -0.165 0.000 1.151 152 H CA 1.021 56.718 56.048 -0.584 0.000 1.151 152 H CB -2.116 27.454 29.762 -0.319 0.000 1.343 152 H HN 0.692 nan 8.280 nan 0.000 0.382 153 E N 0.175 120.416 120.200 0.068 0.000 2.081 153 E HA 0.550 4.901 4.350 0.001 0.000 0.281 153 E C 0.390 177.202 176.600 0.353 0.000 0.986 153 E CA -0.119 56.391 56.400 0.182 0.000 0.796 153 E CB 1.115 30.872 29.700 0.095 0.000 1.085 153 E HN 0.419 nan 8.360 nan 0.000 0.398 154 A N 5.706 128.736 122.820 0.350 0.000 2.524 154 A HA 0.165 4.485 4.320 0.001 0.000 0.250 154 A C -1.789 175.866 177.584 0.118 0.000 1.078 154 A CA -0.983 51.177 52.037 0.204 0.000 0.761 154 A CB -0.367 18.674 19.000 0.067 0.000 1.012 154 A HN 0.394 nan 8.150 nan 0.000 0.500 155 P HA 0.314 nan 4.420 nan 0.000 0.275 155 P C -2.518 174.797 177.300 0.025 0.000 1.227 155 P CA -1.053 62.081 63.100 0.057 0.000 0.781 155 P CB -0.053 31.677 31.700 0.051 0.000 0.906 156 P HA 0.040 nan 4.420 nan 0.000 0.268 156 P C 0.026 177.331 177.300 0.008 0.000 1.205 156 P CA -0.158 62.952 63.100 0.016 0.000 0.771 156 P CB 0.350 32.061 31.700 0.019 0.000 0.858 157 V N 0.760 120.676 119.914 0.003 0.000 3.003 157 V HA 0.365 4.485 4.120 0.001 0.000 0.305 157 V C -2.008 174.089 176.094 0.005 0.000 1.078 157 V CA -1.569 60.731 62.300 0.001 0.000 1.083 157 V CB -1.179 30.642 31.823 -0.002 0.000 1.039 157 V HN 0.439 nan 8.190 nan 0.000 0.481 158 P HA 0.583 nan 4.420 nan 0.000 0.268 158 P C 0.146 177.449 177.300 0.005 0.000 1.208 158 P CA 0.647 63.750 63.100 0.006 0.000 0.777 158 P CB 0.455 32.158 31.700 0.006 0.000 0.875 159 G N 0.000 108.803 108.800 0.006 0.000 5.446 159 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 159 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 159 G CA 0.000 nan 45.100 nan 0.000 0.502 159 G HN 0.000 nan 8.290 nan 0.000 0.925