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 1ffa_1_A DATA FIRST_RESID 17 DATA SEQUENCE RTTRDDLING NSAScRDVIF IYARGSTETG NLGTLGPSIA SNLESAFGKD DATA SEQUENCE GVWIQGVGGA YRATLGDAAL PRGTSSAAIR EMLGLFQQAN TKcPDATLIA DATA SEQUENCE GGYSQGAALA AASIEDLDSA IRDKIAGTVL FGYTKNLQNR GRIPNYPADR DATA SEQUENCE TKVFcNTGDL VcTGSLIVAA PHLAYGPDAR GPAPEFLIEK VRAVRGS 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 17 R HA 0.000 nan 4.340 nan 0.000 0.208 17 R C 0.000 176.304 176.300 0.006 0.000 0.893 17 R CA 0.000 56.101 56.100 0.001 0.000 0.921 17 R CB 0.000 30.297 30.300 -0.006 0.000 0.687 18 T N -2.004 112.555 114.554 0.008 0.000 3.148 18 T HA 0.081 nan 4.350 nan 0.000 0.253 18 T C -0.896 173.821 174.700 0.028 0.000 1.134 18 T CA 0.761 62.872 62.100 0.019 0.000 1.051 18 T CB 0.287 69.166 68.868 0.020 0.000 0.959 18 T HN -0.191 8.052 8.240 0.005 0.000 0.525 19 T N 3.388 117.953 114.554 0.018 0.000 2.840 19 T HA 0.162 nan 4.350 nan 0.000 0.287 19 T C -1.228 173.479 174.700 0.012 0.000 0.991 19 T CA -0.108 62.002 62.100 0.016 0.000 0.964 19 T CB 1.162 70.032 68.868 0.004 0.000 0.954 19 T HN -0.398 7.797 8.240 0.012 0.052 0.438 20 R N 5.087 125.597 120.500 0.018 0.000 2.538 20 R HA 0.248 nan 4.340 nan 0.000 0.292 20 R C -1.788 174.506 176.300 -0.011 0.000 1.008 20 R CA -1.373 54.733 56.100 0.010 0.000 0.896 20 R CB 2.956 33.281 30.300 0.042 0.000 1.187 20 R HN 0.221 8.507 8.270 0.027 0.000 0.440 21 D N 5.412 125.783 120.400 -0.049 0.000 2.957 21 D HA 0.241 nan 4.640 nan 0.000 0.352 21 D C -0.199 176.003 176.300 -0.163 0.000 1.352 21 D CA -0.167 53.784 54.000 -0.083 0.000 0.831 21 D CB 1.291 42.044 40.800 -0.078 0.000 1.147 21 D HN 0.482 8.818 8.370 -0.056 0.000 0.467 22 D N 1.811 122.105 120.400 -0.175 0.000 2.149 22 D HA -0.260 nan 4.640 nan 0.000 0.198 22 D C 1.825 177.694 176.300 -0.717 0.000 0.990 22 D CA 3.756 57.512 54.000 -0.407 0.000 0.839 22 D CB -0.243 40.399 40.800 -0.262 0.000 0.948 22 D HN 0.063 8.382 8.370 -0.084 0.000 0.460 23 L N -1.146 119.874 121.223 -0.339 0.000 2.044 23 L HA -0.236 nan 4.340 nan 0.000 0.205 23 L C 1.134 177.839 176.870 -0.276 0.000 1.075 23 L CA 3.376 58.073 54.840 -0.239 0.000 0.747 23 L CB -0.207 41.878 42.059 0.043 0.000 0.903 23 L HN -0.284 7.835 8.230 -0.157 0.017 0.435 24 I N -2.343 118.110 120.570 -0.194 0.000 2.286 24 I HA -0.509 nan 4.170 nan 0.000 0.248 24 I C 1.838 177.843 176.117 -0.187 0.000 1.115 24 I CA 3.383 64.596 61.300 -0.145 0.000 1.392 24 I CB -0.261 37.679 38.000 -0.100 0.000 1.065 24 I HN -0.420 7.691 8.210 -0.166 0.000 0.418 25 N N -2.161 116.384 118.700 -0.258 0.000 2.416 25 N HA -0.043 nan 4.740 nan 0.000 0.177 25 N C 1.085 176.405 175.510 -0.316 0.000 1.036 25 N CA 0.441 53.347 53.050 -0.239 0.000 0.901 25 N CB 0.118 38.477 38.487 -0.213 0.000 0.976 25 N HN -0.147 8.059 8.380 -0.289 0.000 0.444 26 G N 0.623 109.061 108.800 -0.604 0.000 2.432 26 G HA2 -0.136 nan 3.960 nan 0.000 0.239 26 G HA3 -0.136 nan 3.960 nan 0.000 0.239 26 G C -1.692 173.087 174.900 -0.203 0.000 1.291 26 G CA -0.292 44.360 45.100 -0.748 0.000 0.863 26 G HN -0.326 7.337 8.290 -0.741 0.183 0.560 27 N N 1.863 120.600 118.700 0.062 0.000 2.458 27 N HA 0.021 nan 4.740 nan 0.000 0.270 27 N C 1.445 177.122 175.510 0.279 0.000 1.102 27 N CA 0.606 53.744 53.050 0.146 0.000 0.967 27 N CB 1.134 39.699 38.487 0.128 0.000 1.078 27 N HN 0.141 8.580 8.380 0.100 0.000 0.471 28 S N 5.955 121.772 115.700 0.195 0.000 2.447 28 S HA -0.180 nan 4.470 nan 0.000 0.233 28 S C 1.024 175.699 174.600 0.124 0.000 1.006 28 S CA 2.759 61.071 58.200 0.186 0.000 0.957 28 S CB 0.092 63.364 63.200 0.120 0.000 0.773 28 S HN 0.647 9.033 8.310 0.128 0.000 0.507 29 A N 1.817 124.699 122.820 0.105 0.000 2.066 29 A HA 0.041 nan 4.320 nan 0.000 0.218 29 A C 0.182 177.805 177.584 0.066 0.000 1.157 29 A CA 1.521 53.599 52.037 0.069 0.000 0.670 29 A CB -0.108 18.926 19.000 0.056 0.000 0.804 29 A HN 0.038 8.220 8.150 0.109 0.034 0.453 30 S N -2.538 113.228 115.700 0.110 0.000 2.204 30 S HA 0.177 nan 4.470 nan 0.000 0.178 30 S C -0.543 174.095 174.600 0.063 0.000 1.493 30 S CA -0.955 57.297 58.200 0.087 0.000 1.266 30 S CB 0.175 63.443 63.200 0.113 0.000 1.232 30 S HN -0.486 7.777 8.310 0.170 0.149 0.406 31 c N 1.129 119.681 118.600 -0.079 0.000 2.657 31 c HA -0.068 nan 4.570 nan 0.000 0.420 31 c C 0.672 174.365 174.090 -0.662 0.000 1.323 31 c CA 1.620 57.675 56.329 -0.457 0.000 1.894 31 c CB 0.344 42.678 42.510 -0.292 0.000 2.681 31 c HN 0.164 8.373 8.230 -0.035 0.000 0.613 32 R N 3.211 122.927 120.500 -1.307 0.000 2.615 32 R HA 0.076 nan 4.340 nan 0.000 0.270 32 R C -0.412 175.559 176.300 -0.548 0.000 1.081 32 R CA -0.433 55.126 56.100 -0.901 0.000 1.154 32 R CB 0.396 29.959 30.300 -1.227 0.000 1.063 32 R HN 0.325 7.167 8.270 -2.380 0.000 0.519 33 D N -0.520 119.660 120.400 -0.368 0.000 2.234 33 D HA 0.005 nan 4.640 nan 0.000 0.205 33 D C -0.398 175.718 176.300 -0.306 0.000 0.962 33 D CA 2.163 55.990 54.000 -0.288 0.000 0.855 33 D CB 1.263 41.917 40.800 -0.242 0.000 0.951 33 D HN -0.203 7.971 8.370 -0.326 0.000 0.500 34 V N -1.865 117.840 119.914 -0.349 0.000 2.588 34 V HA 0.640 nan 4.120 nan 0.000 0.304 34 V C -1.830 174.190 176.094 -0.123 0.000 1.042 34 V CA -0.939 61.184 62.300 -0.294 0.000 0.877 34 V CB 2.855 34.342 31.823 -0.561 0.000 0.996 34 V HN -0.563 7.383 8.190 -0.364 0.026 0.425 35 I N 4.187 124.764 120.570 0.012 0.000 2.418 35 I HA 0.676 nan 4.170 nan 0.000 0.287 35 I C -2.174 174.104 176.117 0.269 0.000 1.008 35 I CA -1.290 60.109 61.300 0.165 0.000 1.104 35 I CB 2.855 40.956 38.000 0.168 0.000 1.264 35 I HN 0.415 8.627 8.210 0.003 0.000 0.438 36 F N 8.901 128.931 119.950 0.133 0.000 2.411 36 F HA 0.668 nan 4.527 nan 0.000 0.352 36 F C -2.584 173.294 175.800 0.130 0.000 1.123 36 F CA -2.583 55.504 58.000 0.145 0.000 1.044 36 F CB 2.617 41.711 39.000 0.157 0.000 1.135 36 F HN 0.834 9.383 8.300 0.415 0.000 0.461 37 I N 8.208 128.580 120.570 -0.330 0.000 2.389 37 I HA 0.467 nan 4.170 nan 0.000 0.288 37 I C -2.651 173.110 176.117 -0.592 0.000 0.999 37 I CA -1.095 59.946 61.300 -0.432 0.000 1.129 37 I CB 1.889 39.594 38.000 -0.491 0.000 1.288 37 I HN 0.444 8.571 8.210 -0.139 0.000 0.444 38 Y N 9.135 129.050 120.300 -0.641 0.000 2.425 38 Y HA 0.475 nan 4.550 nan 0.000 0.344 38 Y C -2.958 172.836 175.900 -0.176 0.000 0.969 38 Y CA -2.118 55.700 58.100 -0.469 0.000 1.052 38 Y CB 4.451 42.593 38.460 -0.529 0.000 1.215 38 Y HN 0.517 8.620 8.280 -0.295 0.000 0.451 39 A N 5.993 128.338 122.820 -0.790 0.000 2.303 39 A HA 0.595 nan 4.320 nan 0.000 0.320 39 A C -2.199 175.072 177.584 -0.522 0.000 1.192 39 A CA -1.992 49.769 52.037 -0.459 0.000 0.821 39 A CB 2.324 21.082 19.000 -0.404 0.000 1.188 39 A HN 0.653 8.218 8.150 -0.976 0.000 0.492 40 R N 2.308 122.811 120.500 0.004 0.000 2.652 40 R HA 0.429 nan 4.340 nan 0.000 0.271 40 R C 0.225 176.643 176.300 0.196 0.000 1.129 40 R CA -1.025 55.183 56.100 0.180 0.000 1.200 40 R CB 1.008 31.448 30.300 0.235 0.000 1.146 40 R HN 0.396 8.783 8.270 0.195 0.000 0.581 41 G N -2.528 106.398 108.800 0.211 0.000 2.588 41 G HA2 0.161 nan 3.960 nan 0.000 0.281 41 G HA3 0.161 nan 3.960 nan 0.000 0.281 41 G C -1.102 173.806 174.900 0.013 0.000 1.236 41 G CA -1.722 43.373 45.100 -0.009 0.000 0.969 41 G HN 0.158 9.013 8.290 0.359 -0.350 0.504 42 S N -0.385 115.300 115.700 -0.025 0.000 2.552 42 S HA -0.242 nan 4.470 nan 0.000 0.289 42 S C 0.254 174.850 174.600 -0.006 0.000 1.304 42 S CA 2.786 60.978 58.200 -0.013 0.000 1.063 42 S CB 0.218 63.418 63.200 -0.001 0.000 0.848 42 S HN 0.083 8.346 8.310 -0.078 0.000 0.499 43 T N 3.179 117.711 114.554 -0.037 0.000 6.885 43 T HA -0.334 nan 4.350 nan 0.000 0.286 43 T C 0.009 174.706 174.700 -0.006 0.000 2.119 43 T CA 1.598 63.684 62.100 -0.023 0.000 3.358 43 T CB -1.274 67.596 68.868 0.003 0.000 1.764 43 T HN 0.728 8.817 8.240 -0.074 0.108 1.202 44 E N 0.906 121.109 120.200 0.005 0.000 2.374 44 E HA 0.087 nan 4.350 nan 0.000 0.260 44 E C -0.307 176.296 176.600 0.004 0.000 1.101 44 E CA -0.014 56.409 56.400 0.038 0.000 0.907 44 E CB 1.629 31.391 29.700 0.105 0.000 1.014 44 E HN -0.687 7.602 8.360 -0.010 0.065 0.427 45 T N -2.314 112.251 114.554 0.019 0.000 2.881 45 T HA 0.197 nan 4.350 nan 0.000 0.278 45 T C 0.802 175.511 174.700 0.014 0.000 0.982 45 T CA -1.158 60.944 62.100 0.005 0.000 0.989 45 T CB 1.717 70.589 68.868 0.006 0.000 1.058 45 T HN 0.131 8.393 8.240 0.036 0.000 0.529 46 G N 2.124 110.925 108.800 0.002 0.000 2.582 46 G HA2 -0.375 nan 3.960 nan 0.000 0.288 46 G HA3 -0.375 nan 3.960 nan 0.000 0.288 46 G C -0.330 174.581 174.900 0.019 0.000 1.247 46 G CA 1.373 46.479 45.100 0.010 0.000 0.972 46 G HN 0.080 8.366 8.290 -0.007 0.000 0.557 47 N N -0.463 118.264 118.700 0.046 0.000 2.170 47 N HA 0.190 nan 4.740 nan 0.000 0.222 47 N C 0.546 176.149 175.510 0.156 0.000 1.218 47 N CA 0.014 53.109 53.050 0.076 0.000 0.889 47 N CB 1.538 40.058 38.487 0.056 0.000 1.083 47 N HN 0.047 8.453 8.380 0.044 0.000 0.520 48 L N -2.500 118.818 121.223 0.157 0.000 2.717 48 L HA 0.242 nan 4.340 nan 0.000 0.239 48 L C 0.008 177.024 176.870 0.243 0.000 1.086 48 L CA -0.023 54.958 54.840 0.235 0.000 0.897 48 L CB 1.229 43.347 42.059 0.099 0.000 1.214 48 L HN -0.126 8.166 8.230 0.104 0.000 0.508 49 G N -1.259 107.634 108.800 0.155 0.000 2.564 49 G HA2 -0.471 nan 3.960 nan 0.000 0.273 49 G HA3 -0.471 nan 3.960 nan 0.000 0.273 49 G C -0.094 174.850 174.900 0.074 0.000 1.242 49 G CA 0.931 46.113 45.100 0.137 0.000 0.951 49 G HN -0.328 8.031 8.290 0.114 0.000 0.564 50 T N -2.671 111.919 114.554 0.060 0.000 2.978 50 T HA -0.039 nan 4.350 nan 0.000 0.262 50 T C 1.100 175.724 174.700 -0.126 0.000 1.063 50 T CA 2.201 64.282 62.100 -0.032 0.000 1.140 50 T CB 0.559 69.402 68.868 -0.042 0.000 0.886 50 T HN -0.125 8.599 8.240 0.120 -0.412 0.470 51 L N -0.391 120.722 121.223 -0.183 0.000 2.298 51 L HA 0.238 nan 4.340 nan 0.000 0.209 51 L C 1.930 178.589 176.870 -0.351 0.000 1.084 51 L CA 1.036 55.670 54.840 -0.344 0.000 0.816 51 L CB -0.337 41.355 42.059 -0.612 0.000 0.967 51 L HN -0.447 7.732 8.230 -0.084 0.000 0.460 52 G N -0.048 108.511 108.800 -0.401 0.000 2.529 52 G HA2 -0.253 nan 3.960 nan 0.000 0.219 52 G HA3 -0.253 nan 3.960 nan 0.000 0.219 52 G C -1.850 172.916 174.900 -0.224 0.000 1.177 52 G CA 3.351 48.111 45.100 -0.567 0.000 0.773 52 G HN -0.286 7.884 8.290 -0.201 0.000 0.573 53 P HA -0.188 nan 4.420 nan 0.000 0.216 53 P C 1.849 179.103 177.300 -0.077 0.000 1.150 53 P CA 3.208 66.269 63.100 -0.066 0.000 0.837 53 P CB -0.252 31.419 31.700 -0.048 0.000 0.786 54 S N -1.014 114.619 115.700 -0.113 0.000 2.368 54 S HA -0.288 nan 4.470 nan 0.000 0.224 54 S C 2.176 176.715 174.600 -0.103 0.000 1.029 54 S CA 3.668 61.803 58.200 -0.107 0.000 0.988 54 S CB -0.262 62.857 63.200 -0.135 0.000 0.838 54 S HN -0.647 7.579 8.310 -0.141 0.000 0.462 55 I N 1.214 121.708 120.570 -0.125 0.000 2.252 55 I HA -0.497 nan 4.170 nan 0.000 0.245 55 I C 1.366 177.403 176.117 -0.133 0.000 1.102 55 I CA 3.690 64.914 61.300 -0.127 0.000 1.385 55 I CB -0.247 37.677 38.000 -0.126 0.000 1.064 55 I HN -0.771 7.342 8.210 -0.161 0.000 0.414 56 A N -0.638 122.141 122.820 -0.068 0.000 1.883 56 A HA -0.404 nan 4.320 nan 0.000 0.217 56 A C 1.888 179.464 177.584 -0.012 0.000 1.186 56 A CA 3.599 55.635 52.037 -0.003 0.000 0.624 56 A CB -0.857 18.183 19.000 0.066 0.000 0.822 56 A HN 0.231 8.345 8.150 -0.059 0.000 0.444 57 S N -1.897 113.787 115.700 -0.026 0.000 2.383 57 S HA -0.420 nan 4.470 nan 0.000 0.229 57 S C 2.359 176.933 174.600 -0.043 0.000 1.030 57 S CA 3.788 61.974 58.200 -0.025 0.000 1.002 57 S CB -0.463 62.719 63.200 -0.030 0.000 0.829 57 S HN -0.053 8.236 8.310 -0.035 0.000 0.467 58 N N 2.397 121.057 118.700 -0.067 0.000 2.270 58 N HA -0.170 nan 4.740 nan 0.000 0.181 58 N C 2.215 177.652 175.510 -0.122 0.000 1.016 58 N CA 2.914 55.910 53.050 -0.089 0.000 0.870 58 N CB 0.051 38.485 38.487 -0.088 0.000 0.979 58 N HN -0.746 7.578 8.380 -0.071 0.014 0.431 59 L N 0.188 121.351 121.223 -0.099 0.000 2.109 59 L HA -0.352 nan 4.340 nan 0.000 0.207 59 L C 1.646 178.512 176.870 -0.007 0.000 1.086 59 L CA 3.573 58.374 54.840 -0.064 0.000 0.760 59 L CB -0.313 41.752 42.059 0.009 0.000 0.910 59 L HN -0.001 8.084 8.230 -0.091 0.091 0.437 60 E N -0.256 119.957 120.200 0.022 0.000 2.110 60 E HA -0.397 nan 4.350 nan 0.000 0.193 60 E C 2.901 179.496 176.600 -0.008 0.000 0.988 60 E CA 3.376 59.806 56.400 0.050 0.000 0.804 60 E CB -0.358 29.372 29.700 0.049 0.000 0.745 60 E HN 0.185 8.550 8.360 0.009 0.000 0.458 61 S N -0.081 115.582 115.700 -0.060 0.000 2.368 61 S HA -0.264 nan 4.470 nan 0.000 0.225 61 S C 1.385 175.899 174.600 -0.144 0.000 1.030 61 S CA 3.201 61.351 58.200 -0.083 0.000 0.999 61 S CB -0.298 62.850 63.200 -0.086 0.000 0.844 61 S HN -0.337 7.849 8.310 -0.062 0.087 0.459 62 A N -0.464 122.188 122.820 -0.281 0.000 1.898 62 A HA -0.083 nan 4.320 nan 0.000 0.214 62 A C 1.551 178.840 177.584 -0.492 0.000 1.183 62 A CA 2.633 54.371 52.037 -0.497 0.000 0.622 62 A CB 0.245 18.728 19.000 -0.862 0.000 0.824 62 A HN -0.544 7.356 8.150 -0.281 0.081 0.444 63 F N -5.407 114.530 119.950 -0.021 0.000 2.704 63 F HA 0.064 nan 4.527 nan 0.000 0.304 63 F C -0.278 175.516 175.800 -0.011 0.000 1.094 63 F CA -1.106 56.882 58.000 -0.020 0.000 1.275 63 F CB 1.346 40.331 39.000 -0.025 0.000 1.073 63 F HN -0.248 7.894 8.300 -0.265 0.000 0.586 64 G N -0.657 108.214 108.800 0.119 0.000 2.705 64 G HA2 -0.276 nan 3.960 nan 0.000 0.686 64 G HA3 -0.276 nan 3.960 nan 0.000 0.686 64 G C -0.088 174.879 174.900 0.111 0.000 1.285 64 G CA -0.814 44.338 45.100 0.087 0.000 0.800 64 G HN -0.456 7.776 8.290 0.055 0.091 0.611 65 K N 0.977 121.430 120.400 0.090 0.000 2.103 65 K HA -0.239 nan 4.320 nan 0.000 0.207 65 K C 0.320 177.006 176.600 0.144 0.000 1.048 65 K CA 2.448 58.800 56.287 0.109 0.000 0.930 65 K CB -0.328 32.222 32.500 0.084 0.000 0.716 65 K HN 0.476 8.767 8.250 0.068 0.000 0.444 66 D N -4.209 116.261 120.400 0.116 0.000 2.339 66 D HA 0.068 nan 4.640 nan 0.000 0.217 66 D C 0.568 176.893 176.300 0.041 0.000 1.050 66 D CA 0.963 55.034 54.000 0.118 0.000 0.856 66 D CB -0.124 40.732 40.800 0.092 0.000 0.922 66 D HN 0.052 8.459 8.370 0.092 0.018 0.518 67 G N -1.341 107.491 108.800 0.053 0.000 2.683 67 G HA2 -0.007 nan 3.960 nan 0.000 0.213 67 G HA3 -0.007 nan 3.960 nan 0.000 0.213 67 G C -2.073 172.791 174.900 -0.060 0.000 1.142 67 G CA 0.439 45.539 45.100 0.001 0.000 0.793 67 G HN -0.428 7.728 8.290 0.098 0.193 0.534 68 V N -1.752 118.190 119.914 0.047 0.000 2.760 68 V HA 0.615 nan 4.120 nan 0.000 0.309 68 V C -1.983 174.269 176.094 0.264 0.000 1.077 68 V CA -1.870 60.473 62.300 0.071 0.000 0.910 68 V CB 2.473 34.415 31.823 0.200 0.000 1.008 68 V HN -0.831 7.398 8.190 0.121 0.034 0.424 69 W N 7.308 128.654 121.300 0.077 0.000 2.429 69 W HA 0.404 nan 4.660 nan 0.000 0.314 69 W C -1.170 175.429 176.519 0.133 0.000 1.062 69 W CA -3.989 53.405 57.345 0.082 0.000 1.211 69 W CB 1.845 31.336 29.460 0.053 0.000 1.305 69 W HN 0.651 8.944 8.180 0.189 0.000 0.476 70 I N 4.160 124.932 120.570 0.336 0.000 2.321 70 I HA 0.478 nan 4.170 nan 0.000 0.291 70 I C -1.752 174.458 176.117 0.155 0.000 0.998 70 I CA -2.281 59.194 61.300 0.292 0.000 1.227 70 I CB -0.177 37.972 38.000 0.249 0.000 1.368 70 I HN 0.394 9.126 8.210 0.288 -0.350 0.466 71 Q N 8.098 127.956 119.800 0.097 0.000 2.290 71 Q HA 0.527 nan 4.340 nan 0.000 0.269 71 Q C -1.494 174.483 176.000 -0.037 0.000 1.016 71 Q CA -1.984 53.823 55.803 0.006 0.000 0.754 71 Q CB 3.436 32.163 28.738 -0.017 0.000 1.247 71 Q HN 0.816 9.144 8.270 0.097 0.000 0.451 72 G N 3.639 112.442 108.800 0.005 0.000 2.476 72 G HA2 0.486 nan 3.960 nan 0.000 0.286 72 G HA3 0.486 nan 3.960 nan 0.000 0.286 72 G C -1.665 173.231 174.900 -0.007 0.000 1.177 72 G CA -1.341 43.781 45.100 0.037 0.000 0.870 72 G HN 0.175 8.472 8.290 0.012 0.000 0.528 73 V N 2.228 122.145 119.914 0.006 0.000 2.353 73 V HA 0.109 nan 4.120 nan 0.000 0.264 73 V C -0.529 175.640 176.094 0.126 0.000 1.049 73 V CA 0.380 62.687 62.300 0.011 0.000 0.896 73 V CB -1.555 30.234 31.823 -0.056 0.000 1.025 73 V HN -0.049 8.157 8.190 0.027 0.000 0.475 74 G N 4.347 113.185 108.800 0.063 0.000 3.410 74 G HA2 0.285 nan 3.960 nan 0.000 0.189 74 G HA3 0.285 nan 3.960 nan 0.000 0.189 74 G C -0.480 174.453 174.900 0.055 0.000 1.404 74 G CA -0.482 44.651 45.100 0.054 0.000 0.898 74 G HN -0.410 7.892 8.290 0.020 0.000 0.650 75 G N 1.451 110.263 108.800 0.021 0.000 2.660 75 G HA2 -0.421 nan 3.960 nan 0.000 0.321 75 G HA3 -0.421 nan 3.960 nan 0.000 0.321 75 G C 0.606 175.523 174.900 0.029 0.000 1.246 75 G CA 1.061 46.172 45.100 0.018 0.000 1.000 75 G HN -0.195 8.099 8.290 0.007 0.000 0.550 76 A N 3.103 125.949 122.820 0.045 0.000 2.168 76 A HA -0.049 nan 4.320 nan 0.000 0.215 76 A C 0.148 177.796 177.584 0.107 0.000 1.152 76 A CA 0.796 52.865 52.037 0.054 0.000 0.716 76 A CB 0.242 19.270 19.000 0.046 0.000 0.794 76 A HN -0.301 8.209 8.150 0.039 -0.337 0.465 77 Y N 0.401 120.685 120.300 -0.026 0.000 2.613 77 Y HA -0.055 nan 4.550 nan 0.000 0.354 77 Y C -0.700 175.187 175.900 -0.021 0.000 1.063 77 Y CA -2.216 55.867 58.100 -0.028 0.000 1.384 77 Y CB -0.314 38.121 38.460 -0.041 0.000 1.199 77 Y HN -0.281 8.053 8.280 0.178 0.054 0.517 78 R N 7.864 128.228 120.500 -0.227 0.000 2.317 78 R HA -0.058 nan 4.340 nan 0.000 0.208 78 R C -0.791 175.253 176.300 -0.426 0.000 0.914 78 R CA -0.979 54.957 56.100 -0.273 0.000 1.060 78 R CB -0.320 29.911 30.300 -0.114 0.000 1.015 78 R HN -0.170 8.084 8.270 -0.028 0.000 0.498 79 A N -1.069 121.279 122.820 -0.787 0.000 2.687 79 A HA -0.255 nan 4.320 nan 0.000 0.299 79 A C -0.609 176.863 177.584 -0.188 0.000 1.497 79 A CA 0.491 52.180 52.037 -0.580 0.000 0.751 79 A CB -1.563 17.084 19.000 -0.589 0.000 1.048 79 A HN 0.083 7.533 8.150 -1.075 0.056 0.464 80 T N 1.185 115.681 114.554 -0.097 0.000 2.779 80 T HA 0.049 nan 4.350 nan 0.000 0.296 80 T C 1.128 175.822 174.700 -0.010 0.000 0.938 80 T CA 0.524 62.598 62.100 -0.042 0.000 1.119 80 T CB 0.380 69.235 68.868 -0.021 0.000 0.891 80 T HN -0.004 8.189 8.240 -0.077 0.000 0.526 81 L N 8.331 129.547 121.223 -0.012 0.000 2.021 81 L HA -0.303 nan 4.340 nan 0.000 0.215 81 L C 1.636 178.506 176.870 0.001 0.000 1.074 81 L CA 3.412 58.250 54.840 -0.003 0.000 0.760 81 L CB -0.462 41.595 42.059 -0.005 0.000 0.889 81 L HN 0.633 8.850 8.230 -0.021 0.000 0.433 82 G N -4.750 104.050 108.800 -0.000 0.000 2.462 82 G HA2 -0.338 nan 3.960 nan 0.000 0.220 82 G HA3 -0.338 nan 3.960 nan 0.000 0.220 82 G C 1.482 176.386 174.900 0.007 0.000 1.121 82 G CA 1.984 47.085 45.100 0.001 0.000 0.758 82 G HN 0.328 8.616 8.290 -0.003 0.000 0.559 83 D N 2.398 122.809 120.400 0.017 0.000 2.310 83 D HA -0.151 nan 4.640 nan 0.000 0.212 83 D C 1.915 178.231 176.300 0.027 0.000 0.965 83 D CA 2.170 56.187 54.000 0.029 0.000 0.879 83 D CB -0.618 40.214 40.800 0.054 0.000 0.921 83 D HN -0.301 7.947 8.370 0.018 0.132 0.510 84 A N -1.282 121.550 122.820 0.021 0.000 2.121 84 A HA -0.078 nan 4.320 nan 0.000 0.218 84 A C 0.331 177.913 177.584 -0.003 0.000 1.154 84 A CA 2.120 54.163 52.037 0.011 0.000 0.679 84 A CB -0.628 18.372 19.000 0.000 0.000 0.795 84 A HN -0.304 7.708 8.150 0.018 0.149 0.458 85 A N -3.632 119.186 122.820 -0.004 0.000 2.218 85 A HA 0.033 nan 4.320 nan 0.000 0.209 85 A C 0.383 177.963 177.584 -0.006 0.000 1.168 85 A CA -0.309 51.722 52.037 -0.009 0.000 0.804 85 A CB 0.252 19.247 19.000 -0.009 0.000 0.834 85 A HN -0.589 7.405 8.150 0.000 0.156 0.482 86 L N -0.772 120.450 121.223 -0.001 0.000 2.473 86 L HA 0.080 nan 4.340 nan 0.000 0.268 86 L C -0.541 176.327 176.870 -0.004 0.000 1.215 86 L CA -1.657 53.183 54.840 0.000 0.000 0.823 86 L CB -0.836 41.227 42.059 0.006 0.000 1.099 86 L HN -0.591 7.472 8.230 0.004 0.169 0.483 87 P HA -0.324 nan 4.420 nan 0.000 0.219 87 P C 0.849 178.144 177.300 -0.009 0.000 1.161 87 P CA 2.968 66.063 63.100 -0.007 0.000 0.909 87 P CB 0.012 31.709 31.700 -0.005 0.000 0.793 88 R N -6.448 114.049 120.500 -0.005 0.000 2.334 88 R HA -0.010 nan 4.340 nan 0.000 0.220 88 R C 0.389 176.687 176.300 -0.003 0.000 0.917 88 R CA -0.277 55.820 56.100 -0.004 0.000 1.073 88 R CB -0.321 29.977 30.300 -0.003 0.000 1.056 88 R HN 0.119 8.387 8.270 -0.003 0.000 0.506 89 G N -2.288 106.509 108.800 -0.005 0.000 2.157 89 G HA2 -0.264 nan 3.960 nan 0.000 0.248 89 G HA3 -0.264 nan 3.960 nan 0.000 0.248 89 G C -2.157 172.748 174.900 0.009 0.000 0.979 89 G CA 0.186 45.285 45.100 -0.001 0.000 0.650 89 G HN 0.097 8.186 8.290 -0.005 0.198 0.529 90 T N -3.072 111.488 114.554 0.009 0.000 2.677 90 T HA 0.190 nan 4.350 nan 0.000 0.305 90 T C -2.010 172.702 174.700 0.021 0.000 1.569 90 T CA -1.003 61.110 62.100 0.023 0.000 0.984 90 T CB 2.164 71.023 68.868 -0.015 0.000 1.629 90 T HN -0.883 7.308 8.240 0.004 0.051 0.494 91 S N 0.347 116.071 115.700 0.040 0.000 2.652 91 S HA 0.349 nan 4.470 nan 0.000 0.270 91 S C 1.588 176.198 174.600 0.016 0.000 1.243 91 S CA -1.070 57.150 58.200 0.032 0.000 0.999 91 S CB 1.288 64.519 63.200 0.051 0.000 0.973 91 S HN 0.393 8.745 8.310 0.071 0.000 0.544 92 S N 3.555 119.263 115.700 0.013 0.000 2.383 92 S HA -0.224 nan 4.470 nan 0.000 0.227 92 S C 1.720 176.325 174.600 0.009 0.000 1.026 92 S CA 3.559 61.764 58.200 0.007 0.000 0.981 92 S CB -0.460 62.744 63.200 0.007 0.000 0.818 92 S HN 0.631 8.949 8.310 0.015 0.000 0.472 93 A N 0.930 123.762 122.820 0.020 0.000 1.933 93 A HA -0.146 nan 4.320 nan 0.000 0.218 93 A C 1.710 179.312 177.584 0.030 0.000 1.175 93 A CA 2.721 54.773 52.037 0.025 0.000 0.628 93 A CB -0.966 18.054 19.000 0.033 0.000 0.814 93 A HN 0.156 8.310 8.150 0.023 0.009 0.444 94 A N -1.285 121.559 122.820 0.039 0.000 1.898 94 A HA -0.269 nan 4.320 nan 0.000 0.216 94 A C 1.967 179.507 177.584 -0.073 0.000 1.181 94 A CA 2.821 54.867 52.037 0.015 0.000 0.620 94 A CB -0.683 18.335 19.000 0.030 0.000 0.819 94 A HN -0.485 7.605 8.150 0.047 0.088 0.442 95 I N -1.353 119.184 120.570 -0.056 0.000 2.226 95 I HA -0.586 nan 4.170 nan 0.000 0.245 95 I C 1.688 177.794 176.117 -0.019 0.000 1.100 95 I CA 4.126 65.397 61.300 -0.048 0.000 1.374 95 I CB -0.331 37.653 38.000 -0.027 0.000 1.057 95 I HN -0.500 7.689 8.210 -0.034 0.000 0.413 96 R N -0.528 119.968 120.500 -0.006 0.000 2.096 96 R HA -0.449 nan 4.340 nan 0.000 0.235 96 R C 2.025 178.325 176.300 0.001 0.000 1.127 96 R CA 4.012 60.115 56.100 0.005 0.000 0.968 96 R CB -0.281 30.023 30.300 0.008 0.000 0.861 96 R HN -0.189 8.078 8.270 -0.005 0.000 0.440 97 E N -0.300 119.895 120.200 -0.009 0.000 2.051 97 E HA -0.296 nan 4.350 nan 0.000 0.192 97 E C 2.245 178.814 176.600 -0.051 0.000 0.991 97 E CA 2.788 59.178 56.400 -0.017 0.000 0.799 97 E CB -0.483 29.219 29.700 0.005 0.000 0.748 97 E HN -0.455 7.815 8.360 -0.006 0.086 0.449 98 M N 0.047 119.598 119.600 -0.081 0.000 2.175 98 M HA -0.314 nan 4.480 nan 0.000 0.264 98 M C 2.081 178.359 176.300 -0.036 0.000 1.063 98 M CA 3.790 59.006 55.300 -0.139 0.000 1.119 98 M CB 0.038 32.543 32.600 -0.159 0.000 1.377 98 M HN -0.474 7.767 8.290 -0.082 0.000 0.415 99 L N -2.162 119.106 121.223 0.075 0.000 2.046 99 L HA -0.414 nan 4.340 nan 0.000 0.208 99 L C 2.024 178.964 176.870 0.116 0.000 1.077 99 L CA 2.908 57.847 54.840 0.166 0.000 0.747 99 L CB -0.484 41.629 42.059 0.090 0.000 0.896 99 L HN 0.338 8.589 8.230 0.035 0.000 0.432 100 G N -1.765 107.060 108.800 0.041 0.000 2.422 100 G HA2 -0.342 nan 3.960 nan 0.000 0.218 100 G HA3 -0.342 nan 3.960 nan 0.000 0.218 100 G C 1.173 176.077 174.900 0.007 0.000 1.146 100 G CA 2.074 47.188 45.100 0.024 0.000 0.769 100 G HN -0.064 8.237 8.290 0.023 0.003 0.547 101 L N 1.035 122.223 121.223 -0.060 0.000 2.109 101 L HA -0.316 nan 4.340 nan 0.000 0.207 101 L C 2.060 178.877 176.870 -0.089 0.000 1.086 101 L CA 2.598 57.365 54.840 -0.122 0.000 0.760 101 L CB -0.193 41.717 42.059 -0.248 0.000 0.910 101 L HN -0.557 7.508 8.230 -0.083 0.114 0.437 102 F N -0.769 119.177 119.950 -0.006 0.000 2.134 102 F HA -0.446 nan 4.527 nan 0.000 0.299 102 F C 2.424 178.231 175.800 0.012 0.000 1.097 102 F CA 4.159 62.159 58.000 0.001 0.000 1.264 102 F CB -0.771 38.220 39.000 -0.016 0.000 1.001 102 F HN -0.330 7.936 8.300 -0.056 0.000 0.479 103 Q N -1.583 118.334 119.800 0.196 0.000 2.119 103 Q HA -0.387 nan 4.340 nan 0.000 0.201 103 Q C 2.614 178.667 176.000 0.089 0.000 0.972 103 Q CA 3.525 59.398 55.803 0.117 0.000 0.847 103 Q CB -0.301 28.487 28.738 0.083 0.000 0.903 103 Q HN 0.147 8.532 8.270 0.191 0.000 0.433 104 Q N -0.253 119.590 119.800 0.072 0.000 2.124 104 Q HA -0.336 nan 4.340 nan 0.000 0.202 104 Q C 2.326 178.380 176.000 0.089 0.000 0.977 104 Q CA 2.998 58.838 55.803 0.061 0.000 0.850 104 Q CB -0.160 28.599 28.738 0.035 0.000 0.901 104 Q HN -0.038 8.191 8.270 0.063 0.079 0.429 105 A N -0.467 122.417 122.820 0.107 0.000 1.902 105 A HA -0.339 nan 4.320 nan 0.000 0.217 105 A C 2.017 179.671 177.584 0.116 0.000 1.181 105 A CA 3.122 55.240 52.037 0.137 0.000 0.623 105 A CB -0.834 18.258 19.000 0.153 0.000 0.818 105 A HN 0.202 8.411 8.150 0.098 0.000 0.443 106 N N -3.483 115.283 118.700 0.111 0.000 2.166 106 N HA -0.267 nan 4.740 nan 0.000 0.186 106 N C 1.809 177.357 175.510 0.062 0.000 1.019 106 N CA 2.816 55.914 53.050 0.080 0.000 0.856 106 N CB 0.218 38.751 38.487 0.077 0.000 0.993 106 N HN -0.185 8.273 8.380 0.130 0.000 0.426 107 T N 0.652 115.245 114.554 0.065 0.000 2.809 107 T HA -0.112 nan 4.350 nan 0.000 0.260 107 T C 1.129 175.866 174.700 0.061 0.000 1.039 107 T CA 2.677 64.810 62.100 0.054 0.000 1.141 107 T CB 0.115 69.013 68.868 0.050 0.000 0.869 107 T HN -0.363 7.921 8.240 0.074 0.000 0.437 108 K N 0.640 121.090 120.400 0.084 0.000 2.057 108 K HA -0.141 nan 4.320 nan 0.000 0.206 108 K C -0.040 176.620 176.600 0.101 0.000 1.050 108 K CA 2.470 58.822 56.287 0.109 0.000 0.935 108 K CB 1.033 33.630 32.500 0.162 0.000 0.715 108 K HN 0.047 8.352 8.250 0.090 0.000 0.439 109 c N -0.492 118.157 118.600 0.081 0.000 3.328 109 c HA 0.554 nan 4.570 nan 0.000 0.230 109 c C -1.611 172.483 174.090 0.007 0.000 1.232 109 c CA -2.861 53.480 56.329 0.020 0.000 1.431 109 c CB -1.311 41.178 42.510 -0.035 0.000 1.818 109 c HN -0.141 8.145 8.230 0.092 0.000 0.484 110 P HA -0.233 nan 4.420 nan 0.000 0.217 110 P C -0.171 177.122 177.300 -0.011 0.000 1.148 110 P CA 2.345 65.449 63.100 0.006 0.000 0.828 110 P CB -0.058 31.645 31.700 0.006 0.000 0.783 111 D N -4.603 115.779 120.400 -0.030 0.000 2.349 111 D HA 0.020 nan 4.640 nan 0.000 0.214 111 D C -0.958 175.303 176.300 -0.066 0.000 1.063 111 D CA -0.286 53.688 54.000 -0.044 0.000 0.847 111 D CB -0.468 40.303 40.800 -0.049 0.000 0.933 111 D HN 0.154 8.473 8.370 -0.035 0.031 0.513 112 A N 0.022 122.798 122.820 -0.074 0.000 2.371 112 A HA 0.280 nan 4.320 nan 0.000 0.257 112 A C -0.099 177.447 177.584 -0.062 0.000 1.089 112 A CA 0.003 51.979 52.037 -0.102 0.000 0.794 112 A CB 0.584 19.511 19.000 -0.123 0.000 1.029 112 A HN -0.637 7.425 8.150 -0.057 0.054 0.488 113 T N 4.233 118.735 114.554 -0.086 0.000 2.817 113 T HA 0.283 nan 4.350 nan 0.000 0.293 113 T C -0.760 173.935 174.700 -0.008 0.000 0.964 113 T CA 0.704 62.773 62.100 -0.052 0.000 1.085 113 T CB 0.462 69.275 68.868 -0.092 0.000 0.921 113 T HN 0.323 8.482 8.240 -0.135 0.000 0.502 114 L N 4.943 126.202 121.223 0.060 0.000 2.344 114 L HA 1.032 nan 4.340 nan 0.000 0.272 114 L C -1.317 175.664 176.870 0.185 0.000 1.035 114 L CA -1.062 53.864 54.840 0.144 0.000 0.807 114 L CB 1.600 43.783 42.059 0.207 0.000 1.237 114 L HN 0.055 8.318 8.230 0.056 0.000 0.442 115 I N -6.269 114.473 120.570 0.285 0.000 2.894 115 I HA 0.925 nan 4.170 nan 0.000 0.302 115 I C -2.325 174.089 176.117 0.496 0.000 1.188 115 I CA -1.618 59.901 61.300 0.366 0.000 1.014 115 I CB 3.817 42.024 38.000 0.345 0.000 1.242 115 I HN 0.409 8.808 8.210 0.314 0.000 0.430 116 A N 0.508 123.606 122.820 0.464 0.000 2.569 116 A HA 0.990 nan 4.320 nan 0.000 0.290 116 A C -2.176 175.650 177.584 0.403 0.000 1.136 116 A CA -1.621 50.609 52.037 0.322 0.000 0.710 116 A CB 3.625 22.795 19.000 0.283 0.000 1.303 116 A HN 0.403 8.805 8.150 0.421 0.000 0.413 117 G N -3.791 105.146 108.800 0.228 0.000 2.576 117 G HA2 0.635 nan 3.960 nan 0.000 0.290 117 G HA3 0.635 nan 3.960 nan 0.000 0.290 117 G C -2.728 172.193 174.900 0.035 0.000 1.442 117 G CA 0.229 45.535 45.100 0.344 0.000 0.792 117 G HN -0.227 8.067 8.290 0.007 0.000 0.491 118 G N -2.730 106.110 108.800 0.067 0.000 2.667 118 G HA2 0.626 nan 3.960 nan 0.000 0.294 118 G HA3 0.626 nan 3.960 nan 0.000 0.294 118 G C -3.579 171.453 174.900 0.220 0.000 1.467 118 G CA 0.267 45.257 45.100 -0.184 0.000 0.852 118 G HN -0.174 8.259 8.290 0.238 0.000 0.521 119 Y N 2.760 123.070 120.300 0.016 0.000 2.391 119 Y HA 0.735 nan 4.550 nan 0.000 0.341 119 Y C -1.275 174.694 175.900 0.116 0.000 0.965 119 Y CA -3.230 54.962 58.100 0.152 0.000 1.067 119 Y CB 2.886 41.433 38.460 0.146 0.000 1.199 119 Y HN -0.145 8.134 8.280 -0.002 0.000 0.450 120 S N 6.641 122.250 115.700 -0.151 0.000 4.059 120 S HA -0.591 nan 4.470 nan 0.000 0.624 120 S C 0.870 175.461 174.600 -0.014 0.000 2.019 120 S CA 2.569 60.669 58.200 -0.167 0.000 4.197 120 S CB -0.551 62.296 63.200 -0.589 0.000 0.215 120 S HN 0.677 9.079 8.310 0.153 0.000 0.609 121 Q N 3.627 123.416 119.800 -0.019 0.000 2.181 121 Q HA -0.276 nan 4.340 nan 0.000 0.205 121 Q C 1.991 178.008 176.000 0.027 0.000 0.980 121 Q CA 2.865 58.695 55.803 0.045 0.000 0.862 121 Q CB -0.189 28.612 28.738 0.105 0.000 0.905 121 Q HN 0.625 8.860 8.270 -0.058 0.000 0.429 122 G N -2.719 106.096 108.800 0.024 0.000 2.448 122 G HA2 -0.272 nan 3.960 nan 0.000 0.219 122 G HA3 -0.272 nan 3.960 nan 0.000 0.219 122 G C 0.348 175.186 174.900 -0.105 0.000 1.127 122 G CA 1.424 46.469 45.100 -0.091 0.000 0.766 122 G HN 0.123 8.423 8.290 0.034 0.011 0.552 123 A N 1.889 124.712 122.820 0.005 0.000 1.897 123 A HA -0.123 nan 4.320 nan 0.000 0.215 123 A C 1.696 179.329 177.584 0.082 0.000 1.181 123 A CA 2.737 54.795 52.037 0.034 0.000 0.620 123 A CB -0.731 18.361 19.000 0.154 0.000 0.821 123 A HN -0.175 7.758 8.150 0.038 0.240 0.443 124 A N -0.886 122.014 122.820 0.135 0.000 1.898 124 A HA -0.222 nan 4.320 nan 0.000 0.216 124 A C 1.707 179.303 177.584 0.020 0.000 1.181 124 A CA 2.850 54.968 52.037 0.135 0.000 0.620 124 A CB -0.678 18.365 19.000 0.071 0.000 0.819 124 A HN -0.496 7.644 8.150 0.111 0.076 0.442 125 L N -0.925 120.252 121.223 -0.076 0.000 2.017 125 L HA -0.343 nan 4.340 nan 0.000 0.208 125 L C 1.612 178.410 176.870 -0.121 0.000 1.073 125 L CA 2.702 57.442 54.840 -0.165 0.000 0.745 125 L CB -0.765 41.057 42.059 -0.395 0.000 0.894 125 L HN 0.097 8.210 8.230 -0.081 0.068 0.432 126 A N -1.611 121.138 122.820 -0.119 0.000 1.902 126 A HA -0.403 nan 4.320 nan 0.000 0.217 126 A C 1.827 179.367 177.584 -0.073 0.000 1.181 126 A CA 3.242 55.233 52.037 -0.077 0.000 0.623 126 A CB -1.099 17.840 19.000 -0.102 0.000 0.818 126 A HN 0.153 8.116 8.150 -0.136 0.105 0.443 127 A N -2.174 120.607 122.820 -0.065 0.000 1.902 127 A HA -0.291 nan 4.320 nan 0.000 0.217 127 A C 1.962 179.534 177.584 -0.020 0.000 1.181 127 A CA 2.841 54.853 52.037 -0.040 0.000 0.623 127 A CB -0.654 18.407 19.000 0.102 0.000 0.818 127 A HN -0.112 8.011 8.150 -0.045 0.000 0.443 128 A N -1.945 120.872 122.820 -0.004 0.000 1.902 128 A HA -0.310 nan 4.320 nan 0.000 0.217 128 A C 2.227 179.798 177.584 -0.022 0.000 1.181 128 A CA 3.035 55.067 52.037 -0.009 0.000 0.623 128 A CB -0.693 18.299 19.000 -0.012 0.000 0.818 128 A HN 0.294 8.446 8.150 0.003 0.000 0.443 129 S N -0.246 115.443 115.700 -0.017 0.000 2.356 129 S HA -0.341 nan 4.470 nan 0.000 0.223 129 S C 2.101 176.668 174.600 -0.055 0.000 1.032 129 S CA 4.526 62.736 58.200 0.017 0.000 1.005 129 S CB -0.123 63.153 63.200 0.126 0.000 0.867 129 S HN -0.130 8.166 8.310 -0.023 0.000 0.449 130 I N 1.381 121.872 120.570 -0.130 0.000 2.286 130 I HA -0.541 nan 4.170 nan 0.000 0.248 130 I C 1.147 177.167 176.117 -0.161 0.000 1.115 130 I CA 4.227 65.363 61.300 -0.273 0.000 1.392 130 I CB -0.175 37.583 38.000 -0.404 0.000 1.065 130 I HN 0.006 8.161 8.210 -0.092 0.000 0.418 131 E N 0.278 120.425 120.200 -0.088 0.000 2.077 131 E HA -0.415 nan 4.350 nan 0.000 0.193 131 E C 2.294 178.873 176.600 -0.035 0.000 0.989 131 E CA 3.456 59.833 56.400 -0.038 0.000 0.800 131 E CB -0.173 29.521 29.700 -0.011 0.000 0.746 131 E HN -0.245 8.067 8.360 -0.080 0.000 0.452 132 D N -1.593 118.785 120.400 -0.037 0.000 2.323 132 D HA -0.096 nan 4.640 nan 0.000 0.209 132 D C 0.892 177.172 176.300 -0.034 0.000 0.973 132 D CA 1.328 55.312 54.000 -0.025 0.000 0.874 132 D CB 0.233 41.025 40.800 -0.012 0.000 0.930 132 D HN -0.623 7.639 8.370 -0.041 0.084 0.521 133 L N 1.029 122.211 121.223 -0.068 0.000 2.506 133 L HA -0.104 nan 4.340 nan 0.000 0.281 133 L C -0.846 175.987 176.870 -0.062 0.000 1.228 133 L CA 0.430 55.218 54.840 -0.087 0.000 0.850 133 L CB 1.010 42.941 42.059 -0.213 0.000 1.110 133 L HN -0.596 7.432 8.230 -0.091 0.148 0.496 134 D N 3.506 123.881 120.400 -0.042 0.000 2.455 134 D HA -0.023 nan 4.640 nan 0.000 0.241 134 D C 1.350 177.628 176.300 -0.036 0.000 1.138 134 D CA 0.994 54.978 54.000 -0.027 0.000 0.877 134 D CB 0.893 41.685 40.800 -0.013 0.000 1.187 134 D HN -0.027 8.322 8.370 -0.034 0.000 0.451 135 S N 5.948 121.634 115.700 -0.023 0.000 2.402 135 S HA -0.371 nan 4.470 nan 0.000 0.233 135 S C 1.590 176.180 174.600 -0.017 0.000 1.030 135 S CA 2.909 61.099 58.200 -0.018 0.000 1.003 135 S CB -0.103 63.092 63.200 -0.008 0.000 0.813 135 S HN 0.436 8.736 8.310 -0.016 0.000 0.477 136 A N 1.373 124.184 122.820 -0.014 0.000 1.972 136 A HA -0.174 nan 4.320 nan 0.000 0.219 136 A C 1.134 178.711 177.584 -0.013 0.000 1.169 136 A CA 2.506 54.537 52.037 -0.010 0.000 0.635 136 A CB -0.568 18.429 19.000 -0.004 0.000 0.810 136 A HN -0.297 8.040 8.150 -0.013 -0.195 0.446 137 I N -3.330 117.224 120.570 -0.026 0.000 2.494 137 I HA -0.204 nan 4.170 nan 0.000 0.250 137 I C 2.128 178.194 176.117 -0.085 0.000 1.112 137 I CA 2.413 63.690 61.300 -0.038 0.000 1.438 137 I CB 0.292 38.270 38.000 -0.037 0.000 1.111 137 I HN -0.693 7.480 8.210 -0.030 0.019 0.431 138 R N 1.053 121.486 120.500 -0.112 0.000 2.091 138 R HA -0.401 nan 4.340 nan 0.000 0.238 138 R C 2.265 178.575 176.300 0.016 0.000 1.136 138 R CA 3.864 59.896 56.100 -0.115 0.000 0.959 138 R CB -0.233 30.024 30.300 -0.072 0.000 0.856 138 R HN -0.014 8.199 8.270 -0.095 0.000 0.437 139 D N -1.463 118.946 120.400 0.015 0.000 2.350 139 D HA -0.101 nan 4.640 nan 0.000 0.216 139 D C 1.502 177.817 176.300 0.025 0.000 0.968 139 D CA 2.538 56.553 54.000 0.025 0.000 0.894 139 D CB -0.793 40.008 40.800 0.001 0.000 0.909 139 D HN 0.053 8.412 8.370 -0.006 0.007 0.520 140 K N -1.257 119.155 120.400 0.021 0.000 2.400 140 K HA -0.010 nan 4.320 nan 0.000 0.194 140 K C -0.194 176.441 176.600 0.059 0.000 1.033 140 K CA 0.381 56.684 56.287 0.027 0.000 1.021 140 K CB 0.676 33.190 32.500 0.023 0.000 0.808 140 K HN -0.350 7.721 8.250 0.004 0.182 0.505 141 I N 0.862 121.487 120.570 0.091 0.000 2.329 141 I HA -0.111 nan 4.170 nan 0.000 0.295 141 I C 0.188 176.430 176.117 0.207 0.000 1.109 141 I CA -0.104 61.288 61.300 0.154 0.000 1.297 141 I CB -0.900 37.164 38.000 0.107 0.000 1.433 141 I HN -0.345 7.749 8.210 0.081 0.165 0.509 142 A N 8.810 131.708 122.820 0.130 0.000 2.015 142 A HA -0.078 nan 4.320 nan 0.000 0.219 142 A C -0.871 176.768 177.584 0.091 0.000 1.163 142 A CA 1.857 53.936 52.037 0.070 0.000 0.646 142 A CB 0.320 19.326 19.000 0.011 0.000 0.806 142 A HN 0.488 8.705 8.150 0.112 0.000 0.448 143 G N -6.481 102.441 108.800 0.204 0.000 2.702 143 G HA2 0.205 nan 3.960 nan 0.000 0.296 143 G HA3 0.205 nan 3.960 nan 0.000 0.296 143 G C -2.756 172.385 174.900 0.402 0.000 1.463 143 G CA -0.188 45.083 45.100 0.285 0.000 0.890 143 G HN -0.831 7.572 8.290 0.233 0.027 0.534 144 T N 2.908 117.752 114.554 0.483 0.000 2.921 144 T HA 0.759 nan 4.350 nan 0.000 0.297 144 T C -1.571 173.268 174.700 0.232 0.000 1.013 144 T CA -0.302 61.980 62.100 0.304 0.000 0.990 144 T CB 2.871 71.787 68.868 0.080 0.000 1.023 144 T HN 0.331 8.937 8.240 0.611 0.000 0.447 145 V N 1.033 121.057 119.914 0.184 0.000 2.459 145 V HA 1.107 nan 4.120 nan 0.000 0.295 145 V C -2.089 173.916 176.094 -0.148 0.000 1.029 145 V CA -2.737 59.556 62.300 -0.012 0.000 0.874 145 V CB 1.329 33.190 31.823 0.064 0.000 0.985 145 V HN 0.405 8.763 8.190 0.280 0.000 0.438 146 L N 3.437 124.479 121.223 -0.300 0.000 2.381 146 L HA 0.795 nan 4.340 nan 0.000 0.274 146 L C -1.297 175.436 176.870 -0.228 0.000 0.988 146 L CA -1.166 53.521 54.840 -0.255 0.000 0.824 146 L CB 2.816 44.609 42.059 -0.442 0.000 1.263 146 L HN 0.437 8.470 8.230 -0.328 0.000 0.410 147 F N 0.662 120.652 119.950 0.067 0.000 2.469 147 F HA 0.549 nan 4.527 nan 0.000 0.332 147 F C 0.572 176.284 175.800 -0.146 0.000 1.103 147 F CA -1.535 56.348 58.000 -0.195 0.000 0.979 147 F CB 1.509 40.283 39.000 -0.377 0.000 1.137 147 F HN 0.649 9.135 8.300 0.310 0.000 0.463 148 G N 3.160 111.871 108.800 -0.148 0.000 2.395 148 G HA2 -0.546 nan 3.960 nan 0.000 0.300 148 G HA3 -0.546 nan 3.960 nan 0.000 0.300 148 G C -0.985 174.127 174.900 0.354 0.000 0.998 148 G CA 0.701 45.976 45.100 0.293 0.000 1.046 148 G HN 0.540 8.580 8.290 -0.417 0.000 0.513 149 Y N 1.344 121.720 120.300 0.128 0.000 2.754 149 Y HA -0.182 nan 4.550 nan 0.000 0.349 149 Y C 0.406 176.348 175.900 0.071 0.000 1.179 149 Y CA -2.227 55.919 58.100 0.078 0.000 1.538 149 Y CB -0.247 38.237 38.460 0.040 0.000 1.200 149 Y HN -0.588 7.907 8.280 0.358 0.000 0.522 150 T N 3.863 118.477 114.554 0.100 0.000 2.977 150 T HA -0.211 nan 4.350 nan 0.000 0.271 150 T C 0.005 174.566 174.700 -0.232 0.000 1.105 150 T CA 1.835 63.902 62.100 -0.054 0.000 1.116 150 T CB -0.444 68.417 68.868 -0.011 0.000 0.878 150 T HN 0.062 8.440 8.240 0.229 0.000 0.509 151 K N -2.287 117.779 120.400 -0.557 0.000 2.514 151 K HA 0.277 nan 4.320 nan 0.000 0.207 151 K C -0.097 175.967 176.600 -0.894 0.000 1.035 151 K CA -1.136 54.792 56.287 -0.599 0.000 1.113 151 K CB -0.730 31.527 32.500 -0.405 0.000 0.846 151 K HN -0.322 7.445 8.250 -0.732 0.043 0.491 152 N N 2.030 120.197 118.700 -0.889 0.000 2.069 152 N HA -0.321 nan 4.740 nan 0.000 0.191 152 N C 1.070 176.458 175.510 -0.204 0.000 1.031 152 N CA 3.814 56.572 53.050 -0.487 0.000 0.852 152 N CB -0.254 38.163 38.487 -0.117 0.000 1.018 152 N HN -0.223 7.581 8.380 -0.688 0.163 0.423 153 L N -1.538 119.592 121.223 -0.155 0.000 2.044 153 L HA -0.297 nan 4.340 nan 0.000 0.205 153 L C 1.461 178.282 176.870 -0.082 0.000 1.075 153 L CA 3.513 58.304 54.840 -0.082 0.000 0.747 153 L CB -0.354 41.669 42.059 -0.059 0.000 0.903 153 L HN 0.150 8.275 8.230 -0.174 0.000 0.435 154 Q N -2.583 117.149 119.800 -0.114 0.000 2.096 154 Q HA -0.367 nan 4.340 nan 0.000 0.204 154 Q C 1.210 177.172 176.000 -0.064 0.000 0.982 154 Q CA 2.914 58.666 55.803 -0.084 0.000 0.850 154 Q CB -0.364 28.317 28.738 -0.095 0.000 0.901 154 Q HN 0.231 8.409 8.270 -0.152 0.000 0.422 155 N N -4.062 114.587 118.700 -0.085 0.000 2.270 155 N HA 0.124 nan 4.740 nan 0.000 0.198 155 N C -0.970 174.553 175.510 0.023 0.000 1.117 155 N CA -0.600 52.444 53.050 -0.011 0.000 0.845 155 N CB 0.747 39.260 38.487 0.043 0.000 0.980 155 N HN -0.135 8.145 8.380 -0.166 0.000 0.486 156 R N -3.217 117.281 120.500 -0.003 0.000 3.416 156 R HA -0.404 nan 4.340 nan 0.000 0.263 156 R C 0.337 176.668 176.300 0.051 0.000 1.053 156 R CA 0.387 56.497 56.100 0.016 0.000 0.705 156 R CB -3.044 27.266 30.300 0.016 0.000 1.124 156 R HN -0.123 7.925 8.270 -0.035 0.201 0.444 157 G N -5.339 103.514 108.800 0.089 0.000 2.153 157 G HA2 -0.423 nan 3.960 nan 0.000 0.252 157 G HA3 -0.423 nan 3.960 nan 0.000 0.252 157 G C -0.605 174.404 174.900 0.181 0.000 0.994 157 G CA 0.349 45.545 45.100 0.162 0.000 0.698 157 G HN 0.409 8.619 8.290 0.049 0.110 0.521 158 R N -1.798 118.821 120.500 0.197 0.000 2.919 158 R HA 0.512 nan 4.340 nan 0.000 0.260 158 R C -1.860 174.561 176.300 0.203 0.000 1.067 158 R CA -2.522 53.671 56.100 0.154 0.000 1.003 158 R CB 2.887 33.248 30.300 0.101 0.000 1.192 158 R HN -0.580 7.639 8.270 0.185 0.162 0.488 159 I N 1.603 122.263 120.570 0.151 0.000 2.339 159 I HA 0.335 nan 4.170 nan 0.000 0.290 159 I C -2.147 174.047 176.117 0.128 0.000 0.994 159 I CA -3.446 57.926 61.300 0.120 0.000 1.191 159 I CB 1.689 39.708 38.000 0.031 0.000 1.343 159 I HN 0.476 8.782 8.210 0.160 0.000 0.458 160 P HA -0.126 nan 4.420 nan 0.000 0.264 160 P C -1.517 175.830 177.300 0.079 0.000 1.183 160 P CA 0.941 64.085 63.100 0.072 0.000 0.763 160 P CB 0.205 31.933 31.700 0.048 0.000 0.807 161 N N -3.611 115.132 118.700 0.073 0.000 2.800 161 N HA -0.461 nan 4.740 nan 0.000 0.250 161 N C -2.113 173.478 175.510 0.135 0.000 1.078 161 N CA 1.320 54.412 53.050 0.071 0.000 0.804 161 N CB -1.404 37.111 38.487 0.047 0.000 1.135 161 N HN 0.280 8.695 8.380 0.059 0.000 0.565 162 Y N 0.204 120.493 120.300 -0.018 0.000 2.425 162 Y HA 0.315 nan 4.550 nan 0.000 0.344 162 Y C -2.535 173.360 175.900 -0.008 0.000 0.969 162 Y CA -2.829 55.258 58.100 -0.021 0.000 1.052 162 Y CB 2.808 41.250 38.460 -0.030 0.000 1.215 162 Y HN -0.711 7.639 8.280 0.181 0.039 0.451 163 P HA -0.025 nan 4.420 nan 0.000 0.268 163 P C -0.424 176.749 177.300 -0.212 0.000 1.205 163 P CA -0.078 62.853 63.100 -0.281 0.000 0.771 163 P CB 0.897 32.419 31.700 -0.297 0.000 0.858 164 A N 4.148 126.918 122.820 -0.084 0.000 1.933 164 A HA -0.243 nan 4.320 nan 0.000 0.218 164 A C 1.919 179.492 177.584 -0.018 0.000 1.175 164 A CA 2.881 54.900 52.037 -0.031 0.000 0.628 164 A CB -0.731 18.259 19.000 -0.017 0.000 0.814 164 A HN 0.437 8.546 8.150 -0.069 0.000 0.444 165 D N -4.619 115.761 120.400 -0.034 0.000 2.310 165 D HA -0.238 nan 4.640 nan 0.000 0.212 165 D C 1.263 177.617 176.300 0.091 0.000 0.965 165 D CA 2.408 56.420 54.000 0.020 0.000 0.879 165 D CB -0.834 39.959 40.800 -0.012 0.000 0.921 165 D HN 0.448 8.780 8.370 -0.064 0.000 0.510 166 R N -2.641 117.861 120.500 0.004 0.000 2.359 166 R HA 0.198 nan 4.340 nan 0.000 0.231 166 R C -0.964 175.561 176.300 0.376 0.000 0.913 166 R CA -0.391 55.764 56.100 0.092 0.000 1.075 166 R CB 0.699 30.851 30.300 -0.247 0.000 1.087 166 R HN -0.683 7.361 8.270 -0.127 0.150 0.515 167 T N 1.037 115.745 114.554 0.256 0.000 2.823 167 T HA 0.527 nan 4.350 nan 0.000 0.279 167 T C -1.354 173.224 174.700 -0.203 0.000 0.998 167 T CA -0.411 61.778 62.100 0.149 0.000 0.994 167 T CB 1.205 70.135 68.868 0.104 0.000 0.960 167 T HN -0.493 7.654 8.240 0.147 0.182 0.448 168 K N 7.161 127.270 120.400 -0.484 0.000 2.545 168 K HA 0.409 nan 4.320 nan 0.000 0.252 168 K C -2.217 173.970 176.600 -0.688 0.000 0.948 168 K CA -0.998 54.771 56.287 -0.863 0.000 0.827 168 K CB 3.337 34.860 32.500 -1.628 0.000 1.128 168 K HN 0.525 8.596 8.250 -0.298 0.000 0.429 169 V N 5.375 124.932 119.914 -0.595 0.000 2.435 169 V HA 0.611 nan 4.120 nan 0.000 0.290 169 V C -0.495 175.287 176.094 -0.520 0.000 1.030 169 V CA -1.018 61.035 62.300 -0.413 0.000 0.881 169 V CB 0.868 32.607 31.823 -0.141 0.000 0.983 169 V HN 0.294 8.165 8.190 -0.532 0.000 0.445 170 F N 6.854 126.724 119.950 -0.133 0.000 2.347 170 F HA 0.309 nan 4.527 nan 0.000 0.366 170 F C -1.637 174.277 175.800 0.189 0.000 1.107 170 F CA -1.560 56.462 58.000 0.037 0.000 1.058 170 F CB 1.629 40.664 39.000 0.058 0.000 1.236 170 F HN 0.947 9.218 8.300 -0.048 0.000 0.456 171 c N 5.698 124.533 118.600 0.391 0.000 2.407 171 c HA 0.320 nan 4.570 nan 0.000 0.328 171 c C -1.000 173.319 174.090 0.382 0.000 1.137 171 c CA -1.597 54.983 56.329 0.418 0.000 1.390 171 c CB 0.739 43.401 42.510 0.253 0.000 1.989 171 c HN 0.522 8.916 8.230 0.274 0.000 0.432 172 N N 5.792 124.756 118.700 0.439 0.000 2.482 172 N HA 0.081 nan 4.740 nan 0.000 0.260 172 N C 0.151 175.751 175.510 0.150 0.000 1.236 172 N CA 0.085 53.254 53.050 0.198 0.000 0.938 172 N CB 1.181 39.666 38.487 -0.004 0.000 1.128 172 N HN 0.159 8.944 8.380 0.675 0.000 0.448 173 T N 2.380 116.992 114.554 0.096 0.000 2.888 173 T HA -0.108 nan 4.350 nan 0.000 0.301 173 T C 0.802 175.540 174.700 0.065 0.000 1.001 173 T CA 2.105 64.249 62.100 0.074 0.000 1.147 173 T CB -0.007 68.893 68.868 0.053 0.000 0.931 173 T HN 0.199 8.489 8.240 0.083 0.000 0.541 174 G N 7.245 116.085 108.800 0.066 0.000 2.195 174 G HA2 -0.336 nan 3.960 nan 0.000 0.246 174 G HA3 -0.336 nan 3.960 nan 0.000 0.246 174 G C -1.193 173.755 174.900 0.081 0.000 0.984 174 G CA -0.296 44.839 45.100 0.059 0.000 0.633 174 G HN 0.373 8.704 8.290 0.068 0.000 0.525 175 D N 1.952 122.426 120.400 0.124 0.000 2.393 175 D HA 0.162 nan 4.640 nan 0.000 0.232 175 D C 1.003 177.381 176.300 0.129 0.000 1.192 175 D CA -1.487 52.623 54.000 0.183 0.000 0.882 175 D CB -0.378 40.626 40.800 0.340 0.000 1.038 175 D HN -0.381 7.999 8.370 0.130 0.068 0.499 176 L N 5.222 126.486 121.223 0.068 0.000 2.187 176 L HA -0.353 nan 4.340 nan 0.000 0.213 176 L C 1.436 178.309 176.870 0.006 0.000 1.100 176 L CA 2.374 57.230 54.840 0.026 0.000 0.765 176 L CB -0.420 41.640 42.059 0.001 0.000 0.904 176 L HN -0.048 8.221 8.230 0.065 0.000 0.437 177 V N -5.379 114.530 119.914 -0.009 0.000 2.759 177 V HA -0.198 nan 4.120 nan 0.000 0.256 177 V C 1.739 177.842 176.094 0.014 0.000 1.080 177 V CA 2.649 64.930 62.300 -0.031 0.000 1.101 177 V CB -1.289 30.478 31.823 -0.093 0.000 0.698 177 V HN -0.408 7.968 8.190 -0.007 -0.190 0.477 178 c N -0.286 118.358 118.600 0.074 0.000 2.539 178 c HA 0.014 nan 4.570 nan 0.000 0.268 178 c C 1.076 175.179 174.090 0.021 0.000 1.395 178 c CA 1.907 58.277 56.329 0.069 0.000 1.757 178 c CB -1.377 41.221 42.510 0.147 0.000 1.851 178 c HN 0.045 8.195 8.230 0.108 0.145 0.545 179 T N -4.228 110.335 114.554 0.014 0.000 3.266 179 T HA 0.288 nan 4.350 nan 0.000 0.278 179 T C 0.683 175.373 174.700 -0.018 0.000 1.010 179 T CA -0.968 61.133 62.100 0.001 0.000 0.909 179 T CB -0.776 68.101 68.868 0.015 0.000 1.122 179 T HN -0.349 7.745 8.240 0.021 0.159 0.536 180 G N 1.260 110.039 108.800 -0.036 0.000 2.157 180 G HA2 -0.354 nan 3.960 nan 0.000 0.239 180 G HA3 -0.354 nan 3.960 nan 0.000 0.239 180 G C -0.922 173.955 174.900 -0.039 0.000 0.982 180 G CA -0.107 44.967 45.100 -0.044 0.000 0.650 180 G HN -0.354 7.848 8.290 -0.043 0.062 0.527 181 S N -0.392 115.287 115.700 -0.036 0.000 2.704 181 S HA 0.363 nan 4.470 nan 0.000 0.305 181 S C -0.355 174.213 174.600 -0.054 0.000 1.107 181 S CA -1.711 56.467 58.200 -0.037 0.000 0.993 181 S CB 1.205 64.388 63.200 -0.027 0.000 1.110 181 S HN -0.555 7.736 8.310 -0.032 0.000 0.534 182 L N 0.867 122.058 121.223 -0.055 0.000 2.906 182 L HA 0.223 nan 4.340 nan 0.000 0.255 182 L C -0.078 176.743 176.870 -0.082 0.000 1.166 182 L CA -0.574 54.223 54.840 -0.071 0.000 0.977 182 L CB 0.645 42.672 42.059 -0.052 0.000 1.313 182 L HN 0.233 8.437 8.230 -0.043 0.000 0.549 183 I N 1.194 121.724 120.570 -0.067 0.000 2.588 183 I HA -0.095 nan 4.170 nan 0.000 0.283 183 I C -0.153 175.911 176.117 -0.088 0.000 1.119 183 I CA -0.302 60.965 61.300 -0.056 0.000 1.419 183 I CB -0.124 37.858 38.000 -0.030 0.000 1.394 183 I HN -0.426 7.682 8.210 -0.056 0.068 0.562 184 V N 7.001 126.873 119.914 -0.069 0.000 2.348 184 V HA 0.088 nan 4.120 nan 0.000 0.270 184 V C -1.027 175.080 176.094 0.022 0.000 1.037 184 V CA -0.262 62.002 62.300 -0.060 0.000 0.872 184 V CB 0.060 31.880 31.823 -0.005 0.000 1.002 184 V HN 0.209 8.373 8.190 -0.043 0.000 0.464 185 A N 7.697 130.549 122.820 0.054 0.000 2.313 185 A HA 0.420 nan 4.320 nan 0.000 0.323 185 A C -0.139 177.510 177.584 0.109 0.000 1.133 185 A CA -1.292 50.786 52.037 0.068 0.000 0.847 185 A CB 1.992 21.023 19.000 0.052 0.000 1.308 185 A HN 0.049 8.231 8.150 0.053 0.000 0.475 186 A N -0.776 122.088 122.820 0.073 0.000 1.927 186 A HA -0.188 nan 4.320 nan 0.000 0.220 186 A C -0.467 177.149 177.584 0.053 0.000 1.185 186 A CA 4.031 56.105 52.037 0.061 0.000 0.639 186 A CB -2.338 16.680 19.000 0.030 0.000 0.820 186 A HN 0.711 8.893 8.150 0.054 0.000 0.451 187 P HA -0.185 nan 4.420 nan 0.000 0.222 187 P C 1.234 178.529 177.300 -0.008 0.000 1.147 187 P CA 2.338 65.433 63.100 -0.010 0.000 0.790 187 P CB -0.322 31.392 31.700 0.023 0.000 0.780 188 H N -0.875 118.239 119.070 0.073 0.000 2.521 188 H HA -0.154 nan 4.556 nan 0.000 0.286 188 H C 0.636 176.159 175.328 0.324 0.000 1.034 188 H CA 2.542 58.757 56.048 0.279 0.000 1.278 188 H CB 0.126 30.041 29.762 0.255 0.000 1.386 188 H HN -0.232 8.065 8.280 0.263 0.140 0.567 189 L N -3.181 118.113 121.223 0.120 0.000 2.741 189 L HA 0.111 nan 4.340 nan 0.000 0.237 189 L C -0.539 176.278 176.870 -0.088 0.000 1.178 189 L CA -0.958 53.915 54.840 0.055 0.000 0.973 189 L CB -0.531 41.579 42.059 0.084 0.000 1.255 189 L HN -0.583 7.549 8.230 0.114 0.165 0.498 190 A N -1.325 121.344 122.820 -0.252 0.000 2.827 190 A HA 0.322 nan 4.320 nan 0.000 0.300 190 A C -0.250 177.082 177.584 -0.421 0.000 1.237 190 A CA 0.019 51.883 52.037 -0.290 0.000 0.964 190 A CB -0.094 18.765 19.000 -0.236 0.000 1.143 190 A HN -0.796 6.976 8.150 -0.357 0.164 0.554 191 Y N -2.704 117.494 120.300 -0.170 0.000 2.457 191 Y HA -0.005 nan 4.550 nan 0.000 0.263 191 Y C 1.339 177.049 175.900 -0.318 0.000 1.164 191 Y CA -0.272 57.691 58.100 -0.228 0.000 1.274 191 Y CB -0.131 38.121 38.460 -0.347 0.000 1.097 191 Y HN -0.087 8.010 8.280 -0.207 0.059 0.523 192 G N 1.104 109.799 108.800 -0.174 0.000 2.529 192 G HA2 -0.356 nan 3.960 nan 0.000 0.219 192 G HA3 -0.356 nan 3.960 nan 0.000 0.219 192 G C -1.242 173.573 174.900 -0.141 0.000 1.177 192 G CA 2.605 47.598 45.100 -0.178 0.000 0.773 192 G HN 0.619 8.751 8.290 -0.170 0.056 0.573 193 P HA -0.169 nan 4.420 nan 0.000 0.216 193 P C 1.141 178.400 177.300 -0.069 0.000 1.150 193 P CA 2.723 65.783 63.100 -0.066 0.000 0.837 193 P CB -0.265 31.411 31.700 -0.040 0.000 0.786 194 D N -2.458 117.893 120.400 -0.082 0.000 2.117 194 D HA -0.249 nan 4.640 nan 0.000 0.197 194 D C 1.790 177.990 176.300 -0.167 0.000 0.987 194 D CA 3.209 57.103 54.000 -0.177 0.000 0.829 194 D CB -0.731 39.899 40.800 -0.283 0.000 0.961 194 D HN -0.666 7.668 8.370 -0.059 0.000 0.460 195 A N -1.347 121.368 122.820 -0.174 0.000 2.015 195 A HA -0.171 nan 4.320 nan 0.000 0.219 195 A C 1.023 178.544 177.584 -0.105 0.000 1.163 195 A CA 2.271 54.203 52.037 -0.175 0.000 0.646 195 A CB -0.435 18.315 19.000 -0.418 0.000 0.806 195 A HN -0.243 7.773 8.150 -0.223 0.000 0.448 196 R N -4.200 116.240 120.500 -0.100 0.000 2.210 196 R HA -0.032 nan 4.340 nan 0.000 0.203 196 R C 0.547 176.822 176.300 -0.042 0.000 1.010 196 R CA 1.840 57.897 56.100 -0.071 0.000 1.008 196 R CB 0.703 30.962 30.300 -0.068 0.000 0.923 196 R HN -0.463 7.606 8.270 -0.113 0.134 0.469 197 G N -2.671 106.113 108.800 -0.028 0.000 2.443 197 G HA2 0.560 nan 3.960 nan 0.000 0.188 197 G HA3 0.560 nan 3.960 nan 0.000 0.188 197 G C -2.031 172.899 174.900 0.050 0.000 1.654 197 G CA 0.629 45.732 45.100 0.006 0.000 0.685 197 G HN -0.495 7.666 8.290 -0.044 0.103 0.694 198 P HA -0.174 nan 4.420 nan 0.000 0.216 198 P C 1.140 178.622 177.300 0.303 0.000 1.150 198 P CA 2.451 65.678 63.100 0.211 0.000 0.837 198 P CB -0.236 31.657 31.700 0.322 0.000 0.786 199 A N -1.421 121.484 122.820 0.143 0.000 1.845 199 A HA -0.101 nan 4.320 nan 0.000 0.215 199 A C -0.858 176.864 177.584 0.229 0.000 1.195 199 A CA 4.806 56.978 52.037 0.225 0.000 0.616 199 A CB -2.644 16.435 19.000 0.131 0.000 0.832 199 A HN 0.372 8.500 8.150 -0.037 0.000 0.443 200 P HA -0.216 nan 4.420 nan 0.000 0.218 200 P C 1.609 178.947 177.300 0.063 0.000 1.149 200 P CA 2.571 65.693 63.100 0.037 0.000 0.817 200 P CB -0.580 31.098 31.700 -0.038 0.000 0.785 201 E N -0.445 119.814 120.200 0.098 0.000 2.058 201 E HA -0.367 nan 4.350 nan 0.000 0.194 201 E C 1.959 178.645 176.600 0.144 0.000 0.997 201 E CA 3.259 59.715 56.400 0.093 0.000 0.801 201 E CB -0.205 29.560 29.700 0.110 0.000 0.746 201 E HN -0.142 8.271 8.360 0.104 0.010 0.450 202 F N 0.585 120.585 119.950 0.083 0.000 2.102 202 F HA -0.338 nan 4.527 nan 0.000 0.298 202 F C 1.505 177.352 175.800 0.078 0.000 1.105 202 F CA 3.466 61.516 58.000 0.083 0.000 1.239 202 F CB 0.228 39.297 39.000 0.115 0.000 0.991 202 F HN -0.211 8.325 8.300 0.393 0.000 0.474 203 L N -1.279 120.032 121.223 0.145 0.000 2.042 203 L HA -0.506 nan 4.340 nan 0.000 0.210 203 L C 2.223 179.105 176.870 0.020 0.000 1.076 203 L CA 3.528 58.395 54.840 0.045 0.000 0.749 203 L CB -0.327 41.790 42.059 0.096 0.000 0.893 203 L HN -0.226 8.190 8.230 0.310 0.000 0.432 204 I N -1.648 118.946 120.570 0.039 0.000 2.226 204 I HA -0.618 nan 4.170 nan 0.000 0.245 204 I C 1.774 177.909 176.117 0.030 0.000 1.100 204 I CA 4.485 65.824 61.300 0.066 0.000 1.374 204 I CB -0.345 37.592 38.000 -0.106 0.000 1.057 204 I HN 0.302 8.530 8.210 0.029 0.000 0.413 205 E N 0.426 120.593 120.200 -0.055 0.000 2.077 205 E HA -0.409 nan 4.350 nan 0.000 0.193 205 E C 2.482 179.002 176.600 -0.132 0.000 0.989 205 E CA 3.567 59.916 56.400 -0.085 0.000 0.800 205 E CB -0.169 29.473 29.700 -0.097 0.000 0.746 205 E HN -0.218 8.108 8.360 -0.057 0.000 0.452 206 K N -1.827 118.419 120.400 -0.257 0.000 2.148 206 K HA -0.201 nan 4.320 nan 0.000 0.204 206 K C 2.816 179.354 176.600 -0.104 0.000 1.050 206 K CA 2.107 58.242 56.287 -0.253 0.000 0.942 206 K CB -0.402 31.841 32.500 -0.428 0.000 0.724 206 K HN -0.205 7.836 8.250 -0.348 0.000 0.446 207 V N 0.186 120.081 119.914 -0.032 0.000 2.323 207 V HA -0.367 nan 4.120 nan 0.000 0.244 207 V C 1.993 178.096 176.094 0.014 0.000 1.041 207 V CA 4.356 66.655 62.300 -0.001 0.000 1.025 207 V CB -0.583 31.265 31.823 0.041 0.000 0.656 207 V HN -0.041 8.141 8.190 -0.014 0.000 0.451 208 R N -1.341 119.195 120.500 0.061 0.000 2.148 208 R HA -0.327 nan 4.340 nan 0.000 0.227 208 R C 2.357 178.658 176.300 0.001 0.000 1.103 208 R CA 3.371 59.500 56.100 0.048 0.000 0.983 208 R CB -0.392 29.943 30.300 0.057 0.000 0.874 208 R HN 0.149 8.471 8.270 0.086 0.000 0.451 209 A N -0.665 122.141 122.820 -0.024 0.000 1.933 209 A HA -0.174 nan 4.320 nan 0.000 0.218 209 A C 1.298 178.863 177.584 -0.031 0.000 1.175 209 A CA 2.936 54.952 52.037 -0.035 0.000 0.628 209 A CB -0.349 18.616 19.000 -0.059 0.000 0.814 209 A HN -0.023 8.085 8.150 -0.035 0.021 0.444 210 V N -6.705 113.189 119.914 -0.034 0.000 3.125 210 V HA 0.080 nan 4.120 nan 0.000 0.249 210 V C 1.444 177.521 176.094 -0.030 0.000 1.113 210 V CA 1.265 63.545 62.300 -0.033 0.000 1.106 210 V CB 0.161 31.962 31.823 -0.037 0.000 0.768 210 V HN -0.584 7.572 8.190 -0.036 0.013 0.468 211 R N -1.211 119.272 120.500 -0.028 0.000 2.254 211 R HA 0.093 nan 4.340 nan 0.000 0.195 211 R C 0.849 177.141 176.300 -0.013 0.000 0.957 211 R CA 0.174 56.256 56.100 -0.030 0.000 1.024 211 R CB 1.009 31.280 30.300 -0.048 0.000 0.952 211 R HN 0.253 8.509 8.270 -0.024 0.000 0.484 212 G N 0.041 108.839 108.800 -0.004 0.000 2.593 212 G HA2 -0.268 nan 3.960 nan 0.000 0.237 212 G HA3 -0.268 nan 3.960 nan 0.000 0.237 212 G C -1.823 173.087 174.900 0.017 0.000 1.312 212 G CA -0.347 44.754 45.100 0.002 0.000 0.896 212 G HN -0.122 8.062 8.290 -0.004 0.104 0.574 213 S N 0.000 115.709 115.700 0.015 0.000 2.498 213 S HA 0.000 nan 4.470 nan 0.000 0.327 213 S CA 0.000 58.214 58.200 0.023 0.000 1.107 213 S CB 0.000 63.222 63.200 0.036 0.000 0.593 213 S HN 0.000 8.314 8.310 0.007 0.000 0.517