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 2fea_1_B DATA FIRST_RESID 3 DATA SEQUENCE TRKPFIICDF DGTITXNDNI INIXKTFAPP EWXALKDGVL SKTLSIKEGV DATA SEQUENCE GRXFGLLPSS LKEEITSFVL EDAKIREGFR EFVAFINEHE IPFYVISGGX DATA SEQUENCE DFFVYPLLEG IVEKDRIYCN HASFDNDYIH IDWPHSCKGT CSNQCGCCKP DATA SEQUENCE SVIHELSEPN QYIIXIGDSV TDVEAAKLSD LCFARDYLLN ECREQNLNHL DATA SEQUENCE PYQDFYEIRK EIENVKEVQE WLQN 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.821 174.700 0.202 0.000 1.109 3 T CA 0.000 62.193 62.100 0.155 0.000 1.349 3 T CB 0.000 68.966 68.868 0.163 0.000 0.612 4 R N 1.253 121.845 120.500 0.154 0.000 2.543 4 R HA 0.361 4.700 4.340 -0.002 0.000 0.277 4 R C 0.062 176.384 176.300 0.036 0.000 1.074 4 R CA -0.469 55.702 56.100 0.119 0.000 1.076 4 R CB 0.752 31.140 30.300 0.147 0.000 0.993 4 R HN 0.627 nan 8.270 nan 0.000 0.459 5 K N 4.371 124.721 120.400 -0.084 0.000 2.276 5 K HA 0.216 4.534 4.320 -0.002 0.000 0.285 5 K C -2.309 174.101 176.600 -0.317 0.000 1.062 5 K CA -1.932 54.057 56.287 -0.497 0.000 0.918 5 K CB 0.901 33.256 32.500 -0.242 0.000 1.055 5 K HN 0.177 nan 8.250 nan 0.000 0.477 6 P HA -0.031 nan 4.420 nan 0.000 0.265 6 P C -1.304 175.994 177.300 -0.004 0.000 1.193 6 P CA 0.238 63.282 63.100 -0.094 0.000 0.765 6 P CB 0.205 31.821 31.700 -0.140 0.000 0.823 7 F N 4.437 124.386 119.950 -0.001 0.000 2.671 7 F HA 0.487 5.012 4.527 -0.003 0.000 0.332 7 F C -1.010 174.854 175.800 0.107 0.000 1.189 7 F CA -0.734 57.287 58.000 0.034 0.000 0.988 7 F CB 0.822 39.821 39.000 -0.002 0.000 1.258 7 F HN 0.100 nan 8.300 nan 0.000 0.471 8 I N 7.521 128.024 120.570 -0.112 0.000 2.377 8 I HA 0.481 4.650 4.170 -0.002 0.000 0.293 8 I C -0.447 175.647 176.117 -0.038 0.000 0.987 8 I CA -0.897 60.465 61.300 0.104 0.000 1.185 8 I CB 1.564 39.794 38.000 0.383 0.000 1.341 8 I HN 0.482 nan 8.210 nan 0.000 0.455 9 I N 3.496 124.098 120.570 0.054 0.000 2.509 9 I HA 0.730 4.898 4.170 -0.002 0.000 0.293 9 I C -1.029 175.113 176.117 0.041 0.000 1.020 9 I CA -0.473 60.820 61.300 -0.012 0.000 1.088 9 I CB 2.060 40.076 38.000 0.028 0.000 1.267 9 I HN 0.599 nan 8.210 nan 0.000 0.430 10 C N 4.810 124.104 119.300 -0.009 0.000 2.551 10 C HA 0.471 4.929 4.460 -0.002 0.000 0.332 10 C C -0.358 174.713 174.990 0.135 0.000 1.139 10 C CA -0.264 58.827 59.018 0.121 0.000 1.328 10 C CB 1.295 29.172 27.740 0.227 0.000 1.903 10 C HN 0.961 nan 8.230 nan 0.000 0.459 11 D N 1.938 122.440 120.400 0.169 0.000 2.360 11 D HA 0.226 4.864 4.640 -0.002 0.000 0.242 11 D C 0.195 176.635 176.300 0.234 0.000 1.184 11 D CA -0.118 53.991 54.000 0.182 0.000 0.930 11 D CB 0.526 41.420 40.800 0.156 0.000 1.161 11 D HN 0.462 nan 8.370 nan 0.000 0.447 12 F N 0.814 120.810 119.950 0.076 0.000 2.350 12 F HA 0.185 4.712 4.527 -0.001 0.000 0.253 12 F C 0.437 176.269 175.800 0.054 0.000 1.088 12 F CA 0.121 58.151 58.000 0.050 0.000 1.037 12 F CB -0.395 38.642 39.000 0.061 0.000 1.107 12 F HN 0.186 nan 8.300 nan 0.000 0.603 13 D N 0.710 121.114 120.400 0.007 0.000 2.487 13 D HA 0.299 4.937 4.640 -0.002 0.000 0.243 13 D C 1.128 177.399 176.300 -0.049 0.000 1.154 13 D CA 1.635 55.580 54.000 -0.091 0.000 0.876 13 D CB 0.471 41.341 40.800 0.117 0.000 1.161 13 D HN 0.747 nan 8.370 nan 0.000 0.478 14 G N 2.137 110.878 108.800 -0.099 0.000 2.267 14 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.257 14 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.257 14 G C 1.173 176.069 174.900 -0.007 0.000 0.998 14 G CA 0.832 45.906 45.100 -0.042 0.000 0.620 14 G HN 0.556 nan 8.290 nan 0.000 0.529 15 T N 0.008 114.564 114.554 0.003 0.000 3.348 15 T HA 0.352 4.701 4.350 -0.002 0.000 0.233 15 T C 2.356 177.130 174.700 0.124 0.000 0.960 15 T CA 0.889 63.062 62.100 0.121 0.000 1.343 15 T CB -0.005 68.965 68.868 0.170 0.000 1.068 15 T HN 0.177 nan 8.240 nan 0.000 0.410 16 I N 1.844 122.353 120.570 -0.102 0.000 2.252 16 I HA -0.052 4.117 4.170 -0.002 0.000 0.245 16 I C 1.732 177.572 176.117 -0.462 0.000 1.102 16 I CA 0.863 61.876 61.300 -0.478 0.000 1.385 16 I CB -0.254 37.279 38.000 -0.779 0.000 1.064 16 I HN 0.400 nan 8.210 nan 0.000 0.414 20 D N 0.003 120.390 120.400 -0.022 0.000 2.443 20 D HA 0.322 4.961 4.640 -0.002 0.000 0.221 20 D C 0.192 176.483 176.300 -0.015 0.000 1.097 20 D CA -0.275 53.733 54.000 0.014 0.000 0.865 20 D CB 0.230 41.056 40.800 0.044 0.000 1.034 20 D HN 0.381 nan 8.370 nan 0.000 0.511 21 N N 3.406 122.080 118.700 -0.043 0.000 2.223 21 N HA -0.095 4.644 4.740 -0.002 0.000 0.185 21 N C 1.788 177.212 175.510 -0.142 0.000 1.016 21 N CA 0.641 53.574 53.050 -0.195 0.000 0.863 21 N CB 0.523 38.679 38.487 -0.550 0.000 0.983 21 N HN 0.580 nan 8.380 nan 0.000 0.429 22 I N 1.070 121.648 120.570 0.013 0.000 2.202 22 I HA -0.201 3.968 4.170 -0.002 0.000 0.242 22 I C 2.045 178.077 176.117 -0.142 0.000 1.091 22 I CA 0.742 62.073 61.300 0.050 0.000 1.368 22 I CB -0.124 38.012 38.000 0.226 0.000 1.058 22 I HN 0.013 nan 8.210 nan 0.000 0.410 23 I N 1.045 121.550 120.570 -0.110 0.000 2.226 23 I HA -0.259 3.910 4.170 -0.002 0.000 0.245 23 I C 2.151 178.085 176.117 -0.305 0.000 1.100 23 I CA 1.604 62.758 61.300 -0.243 0.000 1.374 23 I CB -1.536 36.446 38.000 -0.030 0.000 1.057 23 I HN 0.313 nan 8.210 nan 0.000 0.413 24 N N 1.032 119.669 118.700 -0.105 0.000 2.166 24 N HA -0.035 4.704 4.740 -0.002 0.000 0.186 24 N C 1.149 176.663 175.510 0.007 0.000 1.019 24 N CA 0.581 53.644 53.050 0.021 0.000 0.856 24 N CB -0.228 38.353 38.487 0.157 0.000 0.993 24 N HN 0.274 nan 8.380 nan 0.000 0.426 28 T N 0.373 114.659 114.554 -0.447 0.000 2.976 28 T HA 0.224 4.573 4.350 -0.002 0.000 0.257 28 T C 0.839 175.054 174.700 -0.809 0.000 1.051 28 T CA 0.960 62.616 62.100 -0.740 0.000 1.141 28 T CB -0.127 67.937 68.868 -1.339 0.000 0.881 28 T HN 0.165 nan 8.240 nan 0.000 0.461 29 F N 0.789 120.558 119.950 -0.302 0.000 2.740 29 F HA 0.579 5.106 4.527 -0.001 0.000 0.304 29 F C 1.134 176.868 175.800 -0.111 0.000 1.098 29 F CA -0.846 57.040 58.000 -0.190 0.000 1.258 29 F CB 0.168 39.059 39.000 -0.182 0.000 1.061 29 F HN 0.002 nan 8.300 nan 0.000 0.598 30 A N 1.639 124.467 122.820 0.014 0.000 2.302 30 A HA 0.606 4.925 4.320 -0.002 0.000 0.285 30 A C -2.175 175.512 177.584 0.171 0.000 1.105 30 A CA -1.344 50.735 52.037 0.070 0.000 0.816 30 A CB -0.361 18.634 19.000 -0.009 0.000 1.067 30 A HN -0.091 nan 8.150 nan 0.000 0.489 31 P HA 0.240 nan 4.420 nan 0.000 0.272 31 P C -2.227 175.223 177.300 0.250 0.000 1.230 31 P CA -1.324 61.878 63.100 0.170 0.000 0.788 31 P CB -0.188 31.579 31.700 0.110 0.000 0.949 32 P HA -0.161 nan 4.420 nan 0.000 0.223 32 P C 1.335 178.557 177.300 -0.130 0.000 1.144 32 P CA 1.117 64.215 63.100 -0.004 0.000 0.783 32 P CB 0.036 31.715 31.700 -0.036 0.000 0.771 33 E N 0.005 120.197 120.200 -0.013 0.000 2.267 33 E HA -0.152 4.197 4.350 -0.002 0.000 0.197 33 E C 0.798 177.394 176.600 -0.008 0.000 0.998 33 E CA 0.354 56.739 56.400 -0.025 0.000 0.830 33 E CB -0.655 29.059 29.700 0.024 0.000 0.751 33 E HN 0.367 nan 8.360 nan 0.000 0.491 37 L N 0.411 121.635 121.223 0.000 0.000 2.044 37 L HA -0.066 4.272 4.340 -0.002 0.000 0.205 37 L C 2.456 179.375 176.870 0.081 0.000 1.075 37 L CA 1.921 56.797 54.840 0.061 0.000 0.747 37 L CB -0.339 41.789 42.059 0.116 0.000 0.903 37 L HN 0.468 nan 8.230 nan 0.000 0.435 38 K N 0.677 121.143 120.400 0.111 0.000 2.032 38 K HA -0.213 4.105 4.320 -0.002 0.000 0.209 38 K C 1.641 178.276 176.600 0.059 0.000 1.048 38 K CA 1.891 58.262 56.287 0.139 0.000 0.927 38 K CB -0.367 32.276 32.500 0.239 0.000 0.712 38 K HN 0.143 nan 8.250 nan 0.000 0.441 39 D N -0.476 119.920 120.400 -0.007 0.000 2.144 39 D HA -0.089 4.549 4.640 -0.002 0.000 0.199 39 D C 1.804 178.105 176.300 0.001 0.000 0.984 39 D CA 1.545 55.536 54.000 -0.015 0.000 0.834 39 D CB -0.574 40.193 40.800 -0.055 0.000 0.955 39 D HN 0.503 nan 8.370 nan 0.000 0.465 40 G N 0.360 109.164 108.800 0.006 0.000 2.443 40 G HA2 -0.152 3.806 3.960 -0.002 0.000 0.219 40 G HA3 -0.152 3.806 3.960 -0.002 0.000 0.219 40 G C 1.827 176.741 174.900 0.023 0.000 1.131 40 G CA 0.471 45.578 45.100 0.011 0.000 0.775 40 G HN 0.221 nan 8.290 nan 0.000 0.547 41 V N 0.972 120.911 119.914 0.043 0.000 2.270 41 V HA -0.112 4.007 4.120 -0.002 0.000 0.245 41 V C 2.903 179.020 176.094 0.040 0.000 1.043 41 V CA 1.453 63.783 62.300 0.050 0.000 1.014 41 V CB -0.509 31.363 31.823 0.082 0.000 0.645 41 V HN 0.344 nan 8.190 nan 0.000 0.447 42 L N 1.029 122.277 121.223 0.042 0.000 2.042 42 L HA -0.187 4.152 4.340 -0.002 0.000 0.210 42 L C 2.558 179.436 176.870 0.013 0.000 1.076 42 L CA 2.035 56.894 54.840 0.032 0.000 0.749 42 L CB -0.785 41.294 42.059 0.033 0.000 0.893 42 L HN 0.566 nan 8.230 nan 0.000 0.432 43 S N -0.989 114.716 115.700 0.008 0.000 2.561 43 S HA -0.080 4.388 4.470 -0.002 0.000 0.225 43 S C 0.989 175.589 174.600 -0.001 0.000 0.977 43 S CA 0.222 58.421 58.200 -0.001 0.000 0.926 43 S CB -0.177 63.020 63.200 -0.005 0.000 0.769 43 S HN 0.424 nan 8.310 nan 0.000 0.533 44 K N -0.484 119.919 120.400 0.004 0.000 3.281 44 K HA -0.154 4.165 4.320 -0.002 0.000 0.295 44 K C 0.574 177.173 176.600 -0.002 0.000 1.233 44 K CA 1.065 57.352 56.287 0.001 0.000 0.866 44 K CB -2.604 29.895 32.500 -0.003 0.000 1.265 44 K HN 0.510 nan 8.250 nan 0.000 0.482 45 T N 0.459 115.013 114.554 -0.001 0.000 2.904 45 T HA 0.030 4.379 4.350 -0.002 0.000 0.267 45 T C 0.869 175.569 174.700 -0.001 0.000 1.059 45 T CA 0.781 62.879 62.100 -0.002 0.000 1.137 45 T CB 0.116 68.983 68.868 -0.002 0.000 0.879 45 T HN 0.189 nan 8.240 nan 0.000 0.467 46 L N 1.587 122.813 121.223 0.005 0.000 2.362 46 L HA 0.460 4.798 4.340 -0.002 0.000 0.271 46 L C 0.434 177.304 176.870 0.001 0.000 1.002 46 L CA -1.038 53.806 54.840 0.006 0.000 0.818 46 L CB 1.935 44.007 42.059 0.021 0.000 1.298 46 L HN 0.128 nan 8.230 nan 0.000 0.420 47 S N 1.308 116.997 115.700 -0.018 0.000 2.589 47 S HA 0.236 4.704 4.470 -0.002 0.000 0.265 47 S C 1.231 175.818 174.600 -0.022 0.000 1.342 47 S CA -0.550 57.629 58.200 -0.036 0.000 1.005 47 S CB 0.868 64.021 63.200 -0.080 0.000 0.909 47 S HN 0.544 nan 8.310 nan 0.000 0.555 48 I N 0.888 121.444 120.570 -0.023 0.000 2.208 48 I HA -0.209 3.960 4.170 -0.002 0.000 0.245 48 I C 2.725 178.816 176.117 -0.042 0.000 1.097 48 I CA 1.831 63.139 61.300 0.012 0.000 1.363 48 I CB -0.423 37.594 38.000 0.028 0.000 1.051 48 I HN 0.826 nan 8.210 nan 0.000 0.413 49 K N 0.950 121.199 120.400 -0.252 0.000 2.026 49 K HA -0.247 4.072 4.320 -0.002 0.000 0.208 49 K C 2.138 178.590 176.600 -0.246 0.000 1.048 49 K CA 1.701 57.608 56.287 -0.632 0.000 0.929 49 K CB -0.065 31.909 32.500 -0.877 0.000 0.713 49 K HN 0.264 nan 8.250 nan 0.000 0.439 50 E N -0.746 119.383 120.200 -0.118 0.000 2.046 50 E HA -0.116 4.232 4.350 -0.002 0.000 0.190 50 E C 1.948 178.600 176.600 0.086 0.000 0.982 50 E CA 1.072 57.471 56.400 -0.001 0.000 0.800 50 E CB -0.183 29.510 29.700 -0.011 0.000 0.756 50 E HN 0.502 nan 8.360 nan 0.000 0.449 51 G N 0.718 109.568 108.800 0.083 0.000 2.480 51 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.216 51 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.216 51 G C 1.652 176.674 174.900 0.204 0.000 1.200 51 G CA 1.182 46.358 45.100 0.127 0.000 0.782 51 G HN 0.232 nan 8.290 nan 0.000 0.554 52 V N 1.580 121.658 119.914 0.273 0.000 2.427 52 V HA -0.043 4.076 4.120 -0.002 0.000 0.248 52 V C 3.128 179.516 176.094 0.491 0.000 1.051 52 V CA 1.880 64.426 62.300 0.411 0.000 1.048 52 V CB -0.996 31.143 31.823 0.527 0.000 0.666 52 V HN 0.464 nan 8.190 nan 0.000 0.456 53 G N -0.060 109.035 108.800 0.492 0.000 2.418 53 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.217 53 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.217 53 G C 1.131 176.200 174.900 0.282 0.000 1.158 53 G CA 0.212 45.566 45.100 0.422 0.000 0.771 53 G HN 0.414 nan 8.290 nan 0.000 0.545 57 G N 1.133 110.068 108.800 0.224 0.000 2.498 57 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.219 57 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.219 57 G C 1.425 176.371 174.900 0.075 0.000 1.119 57 G CA 1.047 46.236 45.100 0.149 0.000 0.766 57 G HN 0.320 nan 8.290 nan 0.000 0.552 58 L N -0.395 120.880 121.223 0.087 0.000 2.376 58 L HA 0.213 4.551 4.340 -0.002 0.000 0.219 58 L C 0.754 177.754 176.870 0.216 0.000 1.133 58 L CA 0.137 55.023 54.840 0.076 0.000 0.816 58 L CB -0.124 41.984 42.059 0.083 0.000 0.933 58 L HN 0.109 nan 8.230 nan 0.000 0.449 59 L N 0.899 122.275 121.223 0.254 0.000 2.282 59 L HA 0.359 4.698 4.340 -0.002 0.000 0.288 59 L C -2.248 174.776 176.870 0.257 0.000 1.033 59 L CA -2.168 52.806 54.840 0.222 0.000 0.807 59 L CB 0.969 43.098 42.059 0.117 0.000 1.209 59 L HN -0.268 nan 8.230 nan 0.000 0.423 60 P HA 0.057 nan 4.420 nan 0.000 0.268 60 P C 0.318 177.580 177.300 -0.064 0.000 1.204 60 P CA 0.062 63.046 63.100 -0.192 0.000 0.768 60 P CB 0.800 32.382 31.700 -0.197 0.000 0.842 61 S N 1.308 116.966 115.700 -0.071 0.000 2.469 61 S HA -0.123 4.346 4.470 -0.002 0.000 0.238 61 S C 1.762 176.400 174.600 0.063 0.000 0.998 61 S CA 1.410 59.678 58.200 0.113 0.000 0.957 61 S CB -0.735 62.524 63.200 0.098 0.000 0.764 61 S HN 0.667 nan 8.310 nan 0.000 0.514 62 S N 1.504 117.177 115.700 -0.045 0.000 2.474 62 S HA 0.079 4.548 4.470 -0.002 0.000 0.235 62 S C 1.409 175.955 174.600 -0.089 0.000 0.997 62 S CA 0.514 58.671 58.200 -0.070 0.000 0.949 62 S CB -0.520 62.636 63.200 -0.072 0.000 0.766 62 S HN 0.479 nan 8.310 nan 0.000 0.517 63 L N 0.842 122.011 121.223 -0.090 0.000 2.599 63 L HA 0.152 4.491 4.340 -0.002 0.000 0.230 63 L C 2.481 179.205 176.870 -0.242 0.000 1.141 63 L CA 0.272 55.021 54.840 -0.152 0.000 0.877 63 L CB -0.353 41.588 42.059 -0.196 0.000 1.009 63 L HN 0.363 nan 8.230 nan 0.000 0.447 64 K N 0.681 120.894 120.400 -0.312 0.000 2.015 64 K HA -0.267 4.051 4.320 -0.002 0.000 0.220 64 K C 1.836 178.182 176.600 -0.424 0.000 1.055 64 K CA 1.955 57.841 56.287 -0.668 0.000 0.951 64 K CB 0.112 31.986 32.500 -1.044 0.000 0.725 64 K HN 0.226 nan 8.250 nan 0.000 0.449 65 E N 0.308 120.344 120.200 -0.273 0.000 2.106 65 E HA -0.180 4.169 4.350 -0.002 0.000 0.192 65 E C 1.955 178.527 176.600 -0.046 0.000 0.984 65 E CA 0.972 57.291 56.400 -0.136 0.000 0.806 65 E CB -0.103 29.539 29.700 -0.097 0.000 0.750 65 E HN 0.477 nan 8.360 nan 0.000 0.458 66 E N 0.529 120.694 120.200 -0.057 0.000 2.077 66 E HA -0.135 4.214 4.350 -0.002 0.000 0.193 66 E C 2.174 178.803 176.600 0.048 0.000 0.989 66 E CA 0.732 57.154 56.400 0.037 0.000 0.800 66 E CB -0.035 29.702 29.700 0.061 0.000 0.746 66 E HN 0.179 nan 8.360 nan 0.000 0.452 67 I N 0.461 120.901 120.570 -0.216 0.000 2.226 67 I HA -0.247 3.922 4.170 -0.002 0.000 0.245 67 I C 2.397 178.687 176.117 0.288 0.000 1.100 67 I CA 1.200 62.409 61.300 -0.151 0.000 1.374 67 I CB -0.325 37.547 38.000 -0.214 0.000 1.057 67 I HN 0.141 nan 8.210 nan 0.000 0.413 68 T N 0.212 114.918 114.554 0.253 0.000 2.708 68 T HA -0.184 4.165 4.350 -0.002 0.000 0.266 68 T C 2.112 176.943 174.700 0.219 0.000 1.037 68 T CA 1.942 64.230 62.100 0.314 0.000 1.146 68 T CB -0.363 68.634 68.868 0.215 0.000 0.865 68 T HN 0.543 nan 8.240 nan 0.000 0.435 69 S N 1.436 117.243 115.700 0.178 0.000 2.383 69 S HA -0.095 4.374 4.470 -0.002 0.000 0.227 69 S C 1.875 176.589 174.600 0.191 0.000 1.026 69 S CA 0.778 59.069 58.200 0.152 0.000 0.981 69 S CB -0.907 62.367 63.200 0.123 0.000 0.818 69 S HN 0.475 nan 8.310 nan 0.000 0.472 70 F N 2.866 122.902 119.950 0.143 0.000 2.069 70 F HA -0.062 4.464 4.527 -0.002 0.000 0.298 70 F C 2.176 178.031 175.800 0.091 0.000 1.113 70 F CA 1.658 59.750 58.000 0.153 0.000 1.214 70 F CB -0.676 38.512 39.000 0.312 0.000 0.978 70 F HN 0.083 nan 8.300 nan 0.000 0.474 71 V N 1.185 121.106 119.914 0.012 0.000 2.343 71 V HA -0.309 3.810 4.120 -0.002 0.000 0.247 71 V C 2.502 178.495 176.094 -0.169 0.000 1.051 71 V CA 2.031 64.206 62.300 -0.209 0.000 1.036 71 V CB -0.780 30.984 31.823 -0.099 0.000 0.654 71 V HN 0.428 nan 8.190 nan 0.000 0.451 72 L N 0.043 121.246 121.223 -0.033 0.000 2.093 72 L HA -0.155 4.184 4.340 -0.002 0.000 0.208 72 L C 2.789 179.629 176.870 -0.050 0.000 1.085 72 L CA 1.831 56.669 54.840 -0.004 0.000 0.755 72 L CB -0.694 41.396 42.059 0.051 0.000 0.904 72 L HN 0.434 nan 8.230 nan 0.000 0.435 73 E N 0.163 120.312 120.200 -0.085 0.000 2.072 73 E HA -0.255 4.094 4.350 -0.002 0.000 0.190 73 E C 1.636 178.127 176.600 -0.182 0.000 0.982 73 E CA 1.559 57.899 56.400 -0.099 0.000 0.803 73 E CB -0.072 29.590 29.700 -0.064 0.000 0.755 73 E HN 0.643 nan 8.360 nan 0.000 0.453 74 D N -0.051 120.133 120.400 -0.360 0.000 2.120 74 D HA 0.123 4.762 4.640 -0.002 0.000 0.202 74 D C 0.769 176.915 176.300 -0.257 0.000 0.972 74 D CA 1.063 54.810 54.000 -0.421 0.000 0.837 74 D CB -0.185 40.068 40.800 -0.912 0.000 0.989 74 D HN 0.447 nan 8.370 nan 0.000 0.469 75 A N 0.050 122.735 122.820 -0.224 0.000 2.450 75 A HA 0.462 4.780 4.320 -0.002 0.000 0.255 75 A C -0.333 177.193 177.584 -0.098 0.000 1.096 75 A CA -0.396 51.552 52.037 -0.148 0.000 0.778 75 A CB 0.296 19.234 19.000 -0.103 0.000 1.031 75 A HN 0.143 nan 8.150 nan 0.000 0.494 76 K N 3.590 123.929 120.400 -0.100 0.000 2.345 76 K HA 0.646 4.965 4.320 -0.002 0.000 0.255 76 K C -0.712 175.836 176.600 -0.088 0.000 0.934 76 K CA -0.679 55.566 56.287 -0.070 0.000 0.801 76 K CB 1.521 33.989 32.500 -0.053 0.000 1.137 76 K HN 0.551 nan 8.250 nan 0.000 0.424 77 I N 1.980 122.513 120.570 -0.062 0.000 2.396 77 I HA 0.361 4.529 4.170 -0.002 0.000 0.292 77 I C 0.964 177.060 176.117 -0.035 0.000 0.999 77 I CA -0.804 60.441 61.300 -0.092 0.000 1.310 77 I CB 1.362 39.346 38.000 -0.027 0.000 1.404 77 I HN 0.679 nan 8.210 nan 0.000 0.496 78 R N 4.070 124.551 120.500 -0.032 0.000 2.643 78 R HA 0.046 4.384 4.340 -0.002 0.000 0.270 78 R C 0.079 176.457 176.300 0.131 0.000 1.061 78 R CA -0.420 55.736 56.100 0.093 0.000 1.107 78 R CB 0.636 31.070 30.300 0.223 0.000 0.999 78 R HN 0.481 nan 8.270 nan 0.000 0.460 79 E N 1.287 121.563 120.200 0.126 0.000 2.414 79 E HA 0.031 4.380 4.350 -0.002 0.000 0.263 79 E C 0.786 177.286 176.600 -0.165 0.000 1.000 79 E CA 1.217 57.659 56.400 0.070 0.000 0.914 79 E CB 0.937 30.768 29.700 0.217 0.000 0.948 79 E HN 0.912 nan 8.360 nan 0.000 0.444 80 G N 2.913 111.347 108.800 -0.611 0.000 2.176 80 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.253 80 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.253 80 G C 0.592 175.296 174.900 -0.327 0.000 0.979 80 G CA 0.344 44.769 45.100 -1.125 0.000 0.641 80 G HN 0.534 nan 8.290 nan 0.000 0.530 81 F N 1.478 121.230 119.950 -0.329 0.000 2.084 81 F HA 0.113 4.639 4.527 -0.002 0.000 0.296 81 F C 2.655 178.291 175.800 -0.272 0.000 1.111 81 F CA 2.239 59.948 58.000 -0.484 0.000 1.224 81 F CB -0.353 38.285 39.000 -0.604 0.000 0.991 81 F HN 0.182 nan 8.300 nan 0.000 0.471 82 R N 0.131 120.412 120.500 -0.366 0.000 2.091 82 R HA -0.201 4.138 4.340 -0.002 0.000 0.238 82 R C 2.013 178.133 176.300 -0.300 0.000 1.136 82 R CA 2.041 57.920 56.100 -0.368 0.000 0.959 82 R CB -0.483 29.723 30.300 -0.156 0.000 0.856 82 R HN 0.319 nan 8.270 nan 0.000 0.437 83 E N -0.062 120.028 120.200 -0.185 0.000 2.110 83 E HA -0.191 4.158 4.350 -0.002 0.000 0.193 83 E C 1.537 178.097 176.600 -0.067 0.000 0.988 83 E CA 1.087 57.438 56.400 -0.082 0.000 0.804 83 E CB -0.272 29.437 29.700 0.015 0.000 0.745 83 E HN 0.263 nan 8.360 nan 0.000 0.458 84 F N 0.532 120.322 119.950 -0.266 0.000 2.134 84 F HA -0.186 4.339 4.527 -0.002 0.000 0.299 84 F C 1.879 177.492 175.800 -0.312 0.000 1.097 84 F CA 1.034 58.902 58.000 -0.221 0.000 1.264 84 F CB -0.204 38.691 39.000 -0.174 0.000 1.001 84 F HN -0.147 nan 8.300 nan 0.000 0.479 85 V N 0.491 119.995 119.914 -0.683 0.000 2.453 85 V HA -0.202 3.917 4.120 -0.002 0.000 0.247 85 V C 2.758 178.541 176.094 -0.518 0.000 1.048 85 V CA 1.468 63.260 62.300 -0.846 0.000 1.049 85 V CB -1.427 29.853 31.823 -0.905 0.000 0.672 85 V HN 0.481 nan 8.190 nan 0.000 0.457 86 A N -0.088 122.525 122.820 -0.344 0.000 1.908 86 A HA -0.268 4.051 4.320 -0.002 0.000 0.218 86 A C 2.113 179.590 177.584 -0.179 0.000 1.181 86 A CA 2.177 54.083 52.037 -0.218 0.000 0.627 86 A CB -0.714 18.205 19.000 -0.135 0.000 0.818 86 A HN 0.566 nan 8.150 nan 0.000 0.445 87 F N 1.593 121.376 119.950 -0.279 0.000 2.113 87 F HA -0.147 4.378 4.527 -0.002 0.000 0.297 87 F C 2.034 177.729 175.800 -0.176 0.000 1.103 87 F CA 1.864 59.757 58.000 -0.178 0.000 1.248 87 F CB -0.218 38.721 39.000 -0.101 0.000 0.999 87 F HN 0.343 nan 8.300 nan 0.000 0.475 88 I N -1.250 119.101 120.570 -0.365 0.000 2.439 88 I HA -0.174 3.995 4.170 -0.002 0.000 0.251 88 I C 1.757 177.690 176.117 -0.306 0.000 1.139 88 I CA 1.292 62.354 61.300 -0.397 0.000 1.438 88 I CB -0.903 36.818 38.000 -0.465 0.000 1.085 88 I HN 0.092 nan 8.210 nan 0.000 0.427 89 N N 1.829 120.341 118.700 -0.314 0.000 2.058 89 N HA -0.240 4.499 4.740 -0.002 0.000 0.191 89 N C 1.828 177.198 175.510 -0.233 0.000 1.037 89 N CA 1.903 54.814 53.050 -0.232 0.000 0.848 89 N CB -0.505 37.848 38.487 -0.224 0.000 1.021 89 N HN 0.572 nan 8.380 nan 0.000 0.422 90 E N 0.058 120.061 120.200 -0.327 0.000 2.147 90 E HA -0.219 4.130 4.350 -0.002 0.000 0.199 90 E C 0.582 176.891 176.600 -0.485 0.000 1.005 90 E CA 1.163 57.308 56.400 -0.425 0.000 0.810 90 E CB 0.002 29.357 29.700 -0.574 0.000 0.736 90 E HN 0.502 nan 8.360 nan 0.000 0.460 91 H N -0.079 118.827 119.070 -0.273 0.000 2.529 91 H HA 0.142 4.697 4.556 -0.002 0.000 0.277 91 H C -0.100 175.266 175.328 0.064 0.000 1.004 91 H CA 0.586 56.538 56.048 -0.160 0.000 1.167 91 H CB 0.279 29.869 29.762 -0.286 0.000 1.445 91 H HN 0.293 nan 8.280 nan 0.000 0.554 92 E N 0.559 120.800 120.200 0.069 0.000 2.328 92 E HA -0.201 4.147 4.350 -0.002 0.000 0.233 92 E C -0.487 176.209 176.600 0.159 0.000 1.219 92 E CA 0.140 56.607 56.400 0.111 0.000 0.717 92 E CB -1.558 28.230 29.700 0.146 0.000 1.210 92 E HN 0.487 nan 8.360 nan 0.000 0.381 93 I N 1.220 121.821 120.570 0.050 0.000 2.352 93 I HA 0.176 4.345 4.170 -0.002 0.000 0.290 93 I C -1.883 174.185 176.117 -0.082 0.000 1.036 93 I CA -2.147 59.108 61.300 -0.075 0.000 1.336 93 I CB 0.519 38.474 38.000 -0.076 0.000 1.407 93 I HN -0.183 nan 8.210 nan 0.000 0.497 94 P HA 0.012 nan 4.420 nan 0.000 0.264 94 P C -0.968 176.201 177.300 -0.219 0.000 1.193 94 P CA 0.213 63.190 63.100 -0.205 0.000 0.763 94 P CB 0.231 31.770 31.700 -0.268 0.000 0.810 95 F N 4.534 124.261 119.950 -0.371 0.000 2.539 95 F HA 0.480 5.006 4.527 -0.002 0.000 0.328 95 F C -1.565 174.062 175.800 -0.289 0.000 1.148 95 F CA -0.755 57.107 58.000 -0.231 0.000 0.940 95 F CB 1.020 39.921 39.000 -0.165 0.000 1.194 95 F HN 0.224 nan 8.300 nan 0.000 0.438 96 Y N 4.737 124.610 120.300 -0.712 0.000 2.409 96 Y HA 0.627 5.175 4.550 -0.003 0.000 0.343 96 Y C -0.637 174.961 175.900 -0.504 0.000 0.973 96 Y CA -1.266 56.582 58.100 -0.421 0.000 1.064 96 Y CB 2.107 40.468 38.460 -0.164 0.000 1.207 96 Y HN 0.281 nan 8.280 nan 0.000 0.452 97 V N 5.418 125.266 119.914 -0.111 0.000 2.439 97 V HA 0.390 4.509 4.120 -0.002 0.000 0.282 97 V C -0.187 175.976 176.094 0.116 0.000 1.039 97 V CA -0.591 61.709 62.300 0.000 0.000 0.913 97 V CB 1.021 32.905 31.823 0.100 0.000 0.983 97 V HN 0.549 nan 8.190 nan 0.000 0.460 98 I N 4.096 124.724 120.570 0.097 0.000 2.410 98 I HA 0.553 4.721 4.170 -0.002 0.000 0.286 98 I C -0.199 175.994 176.117 0.126 0.000 1.009 98 I CA -0.070 61.289 61.300 0.098 0.000 1.111 98 I CB 1.880 39.881 38.000 0.001 0.000 1.262 98 I HN 0.606 nan 8.210 nan 0.000 0.443 99 S N 3.119 118.898 115.700 0.131 0.000 2.541 99 S HA 0.593 5.062 4.470 -0.002 0.000 0.280 99 S C 0.665 175.348 174.600 0.138 0.000 1.112 99 S CA -0.359 57.931 58.200 0.149 0.000 0.925 99 S CB 1.800 65.051 63.200 0.085 0.000 1.067 99 S HN 0.813 nan 8.310 nan 0.000 0.479 100 G N 2.313 111.219 108.800 0.177 0.000 2.920 100 G HA2 0.352 4.311 3.960 -0.002 0.000 0.208 100 G HA3 0.352 4.311 3.960 -0.002 0.000 0.208 100 G C 0.684 175.680 174.900 0.160 0.000 1.159 100 G CA 0.194 45.414 45.100 0.200 0.000 0.784 100 G HN 0.931 nan 8.290 nan 0.000 0.535 104 F N 1.925 121.618 119.950 -0.428 0.000 2.408 104 F HA 0.174 4.700 4.527 -0.001 0.000 0.300 104 F C 1.637 177.440 175.800 0.004 0.000 1.090 104 F CA 0.807 58.732 58.000 -0.124 0.000 1.427 104 F CB -0.515 38.511 39.000 0.043 0.000 1.070 104 F HN 0.121 nan 8.300 nan 0.000 0.549 105 F N -1.878 117.669 119.950 -0.672 0.000 2.680 105 F HA 0.376 4.902 4.527 -0.002 0.000 0.290 105 F C 1.541 177.190 175.800 -0.252 0.000 1.114 105 F CA 0.000 57.775 58.000 -0.376 0.000 1.333 105 F CB -1.151 37.608 39.000 -0.402 0.000 1.091 105 F HN -0.176 nan 8.300 nan 0.000 0.606 106 V N 0.699 120.240 119.914 -0.621 0.000 2.358 106 V HA -0.244 3.874 4.120 -0.002 0.000 0.246 106 V C 2.322 178.268 176.094 -0.246 0.000 1.047 106 V CA 1.746 63.669 62.300 -0.629 0.000 1.035 106 V CB -0.956 30.315 31.823 -0.921 0.000 0.658 106 V HN 0.297 nan 8.190 nan 0.000 0.452 107 Y N 0.838 120.988 120.300 -0.249 0.000 2.070 107 Y HA -0.076 4.472 4.550 -0.003 0.000 0.280 107 Y C 0.525 176.400 175.900 -0.042 0.000 1.148 107 Y CA 0.810 58.836 58.100 -0.124 0.000 1.125 107 Y CB -2.606 35.805 38.460 -0.082 0.000 0.975 107 Y HN 0.346 nan 8.280 nan 0.000 0.492 108 P HA -0.115 nan 4.420 nan 0.000 0.219 108 P C 1.815 179.193 177.300 0.130 0.000 1.150 108 P CA 1.391 64.570 63.100 0.131 0.000 0.814 108 P CB -0.136 31.640 31.700 0.128 0.000 0.787 109 L N -1.173 120.145 121.223 0.158 0.000 2.191 109 L HA -0.096 4.243 4.340 -0.002 0.000 0.212 109 L C 2.334 179.336 176.870 0.219 0.000 1.103 109 L CA 1.187 56.155 54.840 0.213 0.000 0.769 109 L CB -0.601 41.681 42.059 0.373 0.000 0.908 109 L HN -0.063 nan 8.230 nan 0.000 0.438 110 L N -1.040 120.293 121.223 0.184 0.000 2.640 110 L HA 0.115 4.453 4.340 -0.002 0.000 0.230 110 L C 0.951 177.895 176.870 0.123 0.000 1.123 110 L CA -0.270 54.690 54.840 0.200 0.000 0.900 110 L CB 0.026 42.202 42.059 0.195 0.000 1.146 110 L HN 0.159 nan 8.230 nan 0.000 0.484 111 E N 0.798 121.053 120.200 0.092 0.000 2.415 111 E HA 0.134 4.482 4.350 -0.002 0.000 0.263 111 E C 1.160 177.781 176.600 0.035 0.000 0.995 111 E CA 0.872 57.299 56.400 0.046 0.000 0.915 111 E CB 0.423 30.150 29.700 0.044 0.000 0.951 111 E HN 0.310 nan 8.360 nan 0.000 0.449 112 G N 3.726 112.529 108.800 0.005 0.000 2.176 112 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.253 112 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.253 112 G C 0.633 175.519 174.900 -0.022 0.000 0.979 112 G CA 0.506 45.600 45.100 -0.010 0.000 0.641 112 G HN 0.585 nan 8.290 nan 0.000 0.530 113 I N -1.199 119.370 120.570 -0.001 0.000 3.739 113 I HA 0.278 4.446 4.170 -0.002 0.000 0.272 113 I C 0.383 176.484 176.117 -0.027 0.000 1.167 113 I CA 0.250 61.530 61.300 -0.032 0.000 1.386 113 I CB 0.720 38.744 38.000 0.040 0.000 1.490 113 I HN -0.014 nan 8.210 nan 0.000 0.452 114 V N 2.181 122.129 119.914 0.056 0.000 2.540 114 V HA 0.286 4.404 4.120 -0.002 0.000 0.302 114 V C -0.440 175.653 176.094 -0.002 0.000 1.035 114 V CA -0.882 61.461 62.300 0.071 0.000 0.873 114 V CB 1.700 33.653 31.823 0.216 0.000 0.992 114 V HN 0.173 nan 8.190 nan 0.000 0.428 115 E N 2.537 122.705 120.200 -0.055 0.000 2.390 115 E HA 0.177 4.525 4.350 -0.002 0.000 0.261 115 E C 0.583 177.087 176.600 -0.161 0.000 1.076 115 E CA -0.411 55.922 56.400 -0.112 0.000 0.905 115 E CB 1.330 30.963 29.700 -0.112 0.000 0.984 115 E HN 0.512 nan 8.360 nan 0.000 0.427 116 K N 1.322 121.561 120.400 -0.268 0.000 2.074 116 K HA -0.205 4.113 4.320 -0.002 0.000 0.209 116 K C 1.274 177.733 176.600 -0.235 0.000 1.048 116 K CA 1.889 57.930 56.287 -0.410 0.000 0.926 116 K CB -0.036 32.142 32.500 -0.535 0.000 0.713 116 K HN 0.525 nan 8.250 nan 0.000 0.444 117 D N -0.394 119.900 120.400 -0.177 0.000 2.371 117 D HA -0.127 4.512 4.640 -0.002 0.000 0.234 117 D C 0.766 176.998 176.300 -0.114 0.000 1.049 117 D CA 0.543 54.465 54.000 -0.130 0.000 0.907 117 D CB 0.128 40.875 40.800 -0.088 0.000 0.891 117 D HN 0.022 nan 8.370 nan 0.000 0.531 118 R N -0.009 120.408 120.500 -0.138 0.000 2.596 118 R HA 0.377 4.716 4.340 -0.002 0.000 0.369 118 R C -0.155 176.148 176.300 0.005 0.000 1.042 118 R CA -0.287 55.707 56.100 -0.176 0.000 1.120 118 R CB 0.914 31.023 30.300 -0.317 0.000 1.353 118 R HN 0.254 nan 8.270 nan 0.000 0.564 119 I N 0.964 121.532 120.570 -0.003 0.000 2.410 119 I HA 0.289 4.458 4.170 -0.002 0.000 0.286 119 I C -0.980 175.143 176.117 0.009 0.000 1.009 119 I CA -0.941 60.403 61.300 0.072 0.000 1.111 119 I CB 1.525 39.596 38.000 0.119 0.000 1.262 119 I HN -0.111 nan 8.210 nan 0.000 0.443 120 Y N 6.025 126.319 120.300 -0.010 0.000 2.369 120 Y HA 0.495 5.044 4.550 -0.002 0.000 0.337 120 Y C 0.418 176.321 175.900 0.005 0.000 0.961 120 Y CA -0.539 57.466 58.100 -0.159 0.000 1.186 120 Y CB 1.285 39.515 38.460 -0.382 0.000 1.139 120 Y HN 0.703 nan 8.280 nan 0.000 0.494 121 C N 1.019 120.466 119.300 0.246 0.000 3.335 121 C HA 0.616 5.075 4.460 -0.002 0.000 0.356 121 C C -0.730 174.314 174.990 0.090 0.000 1.570 121 C CA -1.211 57.866 59.018 0.099 0.000 1.271 121 C CB 1.386 29.029 27.740 -0.163 0.000 1.873 121 C HN 0.663 nan 8.230 nan 0.000 0.439 122 N N 0.346 118.986 118.700 -0.101 0.000 2.447 122 N HA 0.443 5.182 4.740 -0.002 0.000 0.271 122 N C -1.297 174.021 175.510 -0.321 0.000 1.226 122 N CA -0.069 52.845 53.050 -0.226 0.000 0.980 122 N CB 0.508 38.760 38.487 -0.391 0.000 1.206 122 N HN 0.953 nan 8.380 nan 0.000 0.558 123 H N -0.775 118.012 119.070 -0.472 0.000 2.547 123 H HA 0.596 5.149 4.556 -0.004 0.000 0.342 123 H C -1.320 173.724 175.328 -0.472 0.000 1.048 123 H CA -0.703 55.109 56.048 -0.394 0.000 1.204 123 H CB 0.821 30.416 29.762 -0.278 0.000 1.493 123 H HN 0.582 nan 8.280 nan 0.000 0.511 124 A N 4.167 126.412 122.820 -0.959 0.000 2.274 124 A HA 0.478 4.797 4.320 -0.002 0.000 0.309 124 A C -0.302 176.565 177.584 -1.194 0.000 1.226 124 A CA -0.409 51.039 52.037 -0.981 0.000 0.853 124 A CB 0.492 19.059 19.000 -0.722 0.000 1.146 124 A HN 0.650 nan 8.150 nan 0.000 0.518 125 S N 1.769 116.928 115.700 -0.902 0.000 2.462 125 S HA 0.622 5.091 4.470 -0.002 0.000 0.294 125 S C -0.514 173.727 174.600 -0.598 0.000 1.144 125 S CA -0.442 57.485 58.200 -0.454 0.000 1.088 125 S CB -0.035 63.129 63.200 -0.061 0.000 1.009 125 S HN 0.473 nan 8.310 nan 0.000 0.484 126 F N 2.379 122.244 119.950 -0.142 0.000 2.684 126 F HA 0.343 4.868 4.527 -0.003 0.000 0.298 126 F C 1.096 176.849 175.800 -0.078 0.000 1.120 126 F CA -0.516 57.406 58.000 -0.131 0.000 1.332 126 F CB 0.515 39.405 39.000 -0.183 0.000 0.986 126 F HN 0.482 nan 8.300 nan 0.000 0.524 127 D N -0.557 119.875 120.400 0.054 0.000 2.305 127 D HA 0.008 4.647 4.640 -0.002 0.000 0.206 127 D C 0.679 176.983 176.300 0.006 0.000 0.974 127 D CA 0.660 54.681 54.000 0.035 0.000 0.871 127 D CB 0.146 40.963 40.800 0.028 0.000 0.947 127 D HN 0.184 nan 8.370 nan 0.000 0.516 128 N N 0.622 119.318 118.700 -0.006 0.000 2.530 128 N HA 0.051 4.789 4.740 -0.002 0.000 0.283 128 N C 0.671 176.171 175.510 -0.018 0.000 1.238 128 N CA -0.416 52.630 53.050 -0.006 0.000 0.971 128 N CB 0.985 39.471 38.487 -0.001 0.000 1.195 128 N HN -0.245 nan 8.380 nan 0.000 0.583 129 D N -0.305 120.079 120.400 -0.026 0.000 2.149 129 D HA -0.099 4.540 4.640 -0.002 0.000 0.198 129 D C -0.136 175.944 176.300 -0.368 0.000 0.990 129 D CA 1.757 55.653 54.000 -0.174 0.000 0.839 129 D CB 0.027 40.731 40.800 -0.159 0.000 0.948 129 D HN 0.444 nan 8.370 nan 0.000 0.460 130 Y N -0.717 119.592 120.300 0.015 0.000 2.509 130 Y HA 0.409 4.956 4.550 -0.005 0.000 0.341 130 Y C 0.509 176.401 175.900 -0.014 0.000 1.038 130 Y CA -1.128 56.983 58.100 0.018 0.000 1.089 130 Y CB 1.342 39.823 38.460 0.036 0.000 1.241 130 Y HN -0.311 nan 8.280 nan 0.000 0.468 131 I N 2.484 123.121 120.570 0.112 0.000 2.683 131 I HA -0.026 4.143 4.170 -0.002 0.000 0.286 131 I C -0.274 175.827 176.117 -0.027 0.000 1.175 131 I CA 0.570 61.798 61.300 -0.120 0.000 1.429 131 I CB 0.114 38.022 38.000 -0.154 0.000 1.371 131 I HN 0.584 nan 8.210 nan 0.000 0.569 132 H N 6.974 125.890 119.070 -0.257 0.000 2.495 132 H HA 0.519 5.078 4.556 0.005 0.000 0.348 132 H C -0.967 174.165 175.328 -0.326 0.000 1.113 132 H CA -0.718 55.219 56.048 -0.184 0.000 1.195 132 H CB 1.020 30.709 29.762 -0.122 0.000 1.521 132 H HN 0.291 nan 8.280 nan 0.000 0.509 133 I N 4.415 124.435 120.570 -0.917 0.000 2.336 133 I HA 0.216 4.385 4.170 -0.002 0.000 0.292 133 I C -0.105 175.360 176.117 -1.087 0.000 0.991 133 I CA -0.634 60.073 61.300 -0.990 0.000 1.227 133 I CB 1.180 38.547 38.000 -1.054 0.000 1.366 133 I HN 0.653 nan 8.210 nan 0.000 0.466 134 D N 5.406 125.345 120.400 -0.768 0.000 2.181 134 D HA 0.334 4.973 4.640 -0.002 0.000 0.248 134 D C -0.960 174.973 176.300 -0.613 0.000 1.020 134 D CA -0.013 53.712 54.000 -0.458 0.000 0.891 134 D CB 1.662 42.421 40.800 -0.068 0.000 1.187 134 D HN 0.356 nan 8.370 nan 0.000 0.443 135 W N 2.280 123.533 121.300 -0.078 0.000 2.416 135 W HA 0.293 4.950 4.660 -0.005 0.000 0.294 135 W C -1.633 174.823 176.519 -0.106 0.000 0.966 135 W CA -1.424 55.877 57.345 -0.073 0.000 1.686 135 W CB 0.959 30.396 29.460 -0.039 0.000 1.612 135 W HN 0.243 nan 8.180 nan 0.000 0.420 136 P HA -0.113 nan 4.420 nan 0.000 0.233 136 P C 0.315 177.417 177.300 -0.329 0.000 1.167 136 P CA 1.321 64.247 63.100 -0.290 0.000 0.770 136 P CB 0.436 31.817 31.700 -0.533 0.000 0.837 137 H N -0.645 118.542 119.070 0.194 0.000 2.534 137 H HA 0.259 4.815 4.556 -0.000 0.000 0.250 137 H C 0.623 176.043 175.328 0.152 0.000 1.256 137 H CA -0.438 55.726 56.048 0.193 0.000 1.000 137 H CB 0.056 29.973 29.762 0.259 0.000 1.801 137 H HN 0.122 nan 8.280 nan 0.000 0.569 138 S N -0.462 115.354 115.700 0.194 0.000 2.634 138 S HA 0.155 4.623 4.470 -0.002 0.000 0.261 138 S C 0.742 175.390 174.600 0.079 0.000 1.271 138 S CA -0.688 57.584 58.200 0.120 0.000 0.985 138 S CB 0.811 64.053 63.200 0.070 0.000 0.968 138 S HN 0.331 nan 8.310 nan 0.000 0.568 139 C N 1.714 121.033 119.300 0.031 0.000 2.563 139 C HA 0.354 4.813 4.460 -0.002 0.000 0.411 139 C C 0.938 175.942 174.990 0.024 0.000 1.386 139 C CA 0.001 59.032 59.018 0.022 0.000 1.703 139 C CB -1.386 26.349 27.740 -0.007 0.000 2.596 139 C HN 0.837 nan 8.230 nan 0.000 0.605 140 K N 0.698 121.114 120.400 0.026 0.000 2.409 140 K HA 0.674 4.993 4.320 -0.002 0.000 0.252 140 K C 0.778 177.377 176.600 -0.002 0.000 1.036 140 K CA 0.286 56.582 56.287 0.016 0.000 0.871 140 K CB 1.574 34.091 32.500 0.028 0.000 1.374 140 K HN 0.909 nan 8.250 nan 0.000 0.459 141 G N -0.061 108.728 108.800 -0.020 0.000 2.591 141 G HA2 -0.392 3.567 3.960 -0.002 0.000 0.298 141 G HA3 -0.392 3.567 3.960 -0.002 0.000 0.298 141 G C 0.842 175.719 174.900 -0.038 0.000 1.195 141 G CA 0.928 46.000 45.100 -0.046 0.000 0.989 141 G HN 0.736 nan 8.290 nan 0.000 0.551 142 T N -2.296 112.230 114.554 -0.046 0.000 3.081 142 T HA 0.286 4.634 4.350 -0.002 0.000 0.250 142 T C 1.455 176.145 174.700 -0.016 0.000 1.100 142 T CA 1.114 63.195 62.100 -0.032 0.000 1.038 142 T CB -0.395 68.450 68.868 -0.038 0.000 0.962 142 T HN 1.222 nan 8.240 nan 0.000 0.516 143 C N 4.082 123.378 119.300 -0.006 0.000 2.651 143 C HA 0.496 4.955 4.460 -0.002 0.000 0.410 143 C C 1.845 176.829 174.990 -0.010 0.000 1.372 143 C CA 0.182 59.200 59.018 0.000 0.000 1.707 143 C CB -0.857 26.891 27.740 0.013 0.000 2.501 143 C HN 0.698 nan 8.230 nan 0.000 0.598 144 S N 3.449 119.141 115.700 -0.013 0.000 2.629 144 S HA 0.021 4.489 4.470 -0.002 0.000 0.236 144 S C 0.927 175.512 174.600 -0.026 0.000 1.010 144 S CA -0.078 58.110 58.200 -0.020 0.000 0.981 144 S CB -0.322 62.867 63.200 -0.018 0.000 0.919 144 S HN 0.933 nan 8.310 nan 0.000 0.514 145 N N 1.732 120.418 118.700 -0.024 0.000 2.295 145 N HA -0.003 4.736 4.740 -0.002 0.000 0.221 145 N C -0.208 175.274 175.510 -0.047 0.000 1.129 145 N CA -0.090 52.943 53.050 -0.028 0.000 0.836 145 N CB -0.356 38.121 38.487 -0.016 0.000 1.040 145 N HN 0.229 nan 8.380 nan 0.000 0.494 146 Q N -0.188 119.572 119.800 -0.067 0.000 2.451 146 Q HA -0.184 4.154 4.340 -0.002 0.000 0.305 146 Q C 0.565 176.477 176.000 -0.146 0.000 1.345 146 Q CA 0.535 56.266 55.803 -0.120 0.000 0.854 146 Q CB -2.494 26.171 28.738 -0.121 0.000 1.162 146 Q HN 0.624 nan 8.270 nan 0.000 0.440 147 C N -1.734 117.509 119.300 -0.094 0.000 2.419 147 C HA -0.008 4.451 4.460 -0.002 0.000 0.281 147 C C 2.114 177.054 174.990 -0.084 0.000 1.336 147 C CA 0.930 59.915 59.018 -0.054 0.000 1.770 147 C CB -1.077 26.665 27.740 0.002 0.000 1.929 147 C HN 0.985 nan 8.230 nan 0.000 0.509 148 G N -1.169 107.507 108.800 -0.206 0.000 5.259 148 G HA2 -0.341 3.617 3.960 -0.002 0.000 0.288 148 G HA3 -0.341 3.617 3.960 -0.002 0.000 0.288 148 G C 0.275 175.320 174.900 0.240 0.000 1.534 148 G CA 0.228 45.182 45.100 -0.244 0.000 1.031 148 G HN 0.723 nan 8.290 nan 0.000 0.724 149 C N 2.635 122.111 119.300 0.293 0.000 2.223 149 C HA 0.699 5.158 4.460 -0.002 0.000 0.324 149 C C 1.108 176.190 174.990 0.153 0.000 1.196 149 C CA -0.244 58.936 59.018 0.271 0.000 1.628 149 C CB -0.816 27.098 27.740 0.289 0.000 2.229 149 C HN 1.044 nan 8.230 nan 0.000 0.486 150 C N 8.450 127.821 119.300 0.119 0.000 2.256 150 C HA 0.315 4.774 4.460 -0.002 0.000 0.333 150 C C 1.550 176.552 174.990 0.021 0.000 1.183 150 C CA -0.253 58.800 59.018 0.059 0.000 1.692 150 C CB -0.984 26.785 27.740 0.048 0.000 2.274 150 C HN 1.069 nan 8.230 nan 0.000 0.509 151 K N 4.344 124.748 120.400 0.007 0.000 2.025 151 K HA -0.036 4.282 4.320 -0.002 0.000 0.207 151 K C -0.760 175.795 176.600 -0.076 0.000 1.049 151 K CA 1.658 57.921 56.287 -0.041 0.000 0.933 151 K CB -0.757 31.734 32.500 -0.016 0.000 0.714 151 K HN 0.531 nan 8.250 nan 0.000 0.438 152 P HA -0.136 nan 4.420 nan 0.000 0.215 152 P C 1.146 178.443 177.300 -0.005 0.000 1.157 152 P CA 1.485 64.552 63.100 -0.055 0.000 0.874 152 P CB 0.074 31.791 31.700 0.029 0.000 0.790 153 S N -0.803 114.924 115.700 0.047 0.000 2.370 153 S HA -0.117 4.352 4.470 -0.002 0.000 0.226 153 S C 2.007 176.594 174.600 -0.020 0.000 1.033 153 S CA 1.311 59.552 58.200 0.068 0.000 1.011 153 S CB -1.251 61.980 63.200 0.053 0.000 0.852 153 S HN -0.038 nan 8.310 nan 0.000 0.457 154 V N 1.977 121.814 119.914 -0.128 0.000 2.358 154 V HA -0.137 3.982 4.120 -0.002 0.000 0.246 154 V C 2.046 177.945 176.094 -0.325 0.000 1.047 154 V CA 1.390 63.495 62.300 -0.325 0.000 1.035 154 V CB -0.671 30.808 31.823 -0.572 0.000 0.658 154 V HN 0.439 nan 8.190 nan 0.000 0.452 155 I N -0.662 119.742 120.570 -0.276 0.000 2.163 155 I HA -0.275 3.894 4.170 -0.002 0.000 0.243 155 I C 2.595 178.534 176.117 -0.296 0.000 1.085 155 I CA 1.589 62.711 61.300 -0.297 0.000 1.347 155 I CB -0.654 37.157 38.000 -0.316 0.000 1.044 155 I HN 0.386 nan 8.210 nan 0.000 0.408 156 H N 0.370 119.356 119.070 -0.139 0.000 2.352 156 H HA -0.216 4.339 4.556 -0.002 0.000 0.299 156 H C 2.104 177.355 175.328 -0.128 0.000 1.097 156 H CA 1.765 57.741 56.048 -0.121 0.000 1.311 156 H CB -0.384 29.328 29.762 -0.083 0.000 1.377 156 H HN 0.486 nan 8.280 nan 0.000 0.504 157 E N 1.004 121.191 120.200 -0.022 0.000 2.130 157 E HA -0.151 4.198 4.350 -0.002 0.000 0.196 157 E C 1.753 178.295 176.600 -0.096 0.000 0.998 157 E CA 0.868 57.240 56.400 -0.047 0.000 0.806 157 E CB -0.058 29.609 29.700 -0.055 0.000 0.738 157 E HN 0.391 nan 8.360 nan 0.000 0.459 158 L N 0.729 121.837 121.223 -0.193 0.000 2.567 158 L HA 0.142 4.481 4.340 -0.002 0.000 0.225 158 L C 0.763 177.395 176.870 -0.396 0.000 1.119 158 L CA -0.409 54.273 54.840 -0.263 0.000 0.871 158 L CB 0.393 42.263 42.059 -0.314 0.000 1.036 158 L HN -0.083 nan 8.230 nan 0.000 0.459 159 S N 0.524 116.043 115.700 -0.302 0.000 2.565 159 S HA 0.328 4.797 4.470 -0.002 0.000 0.276 159 S C -0.035 174.431 174.600 -0.224 0.000 1.326 159 S CA -0.247 57.763 58.200 -0.317 0.000 1.045 159 S CB 0.846 63.934 63.200 -0.187 0.000 0.918 159 S HN 0.216 nan 8.310 nan 0.000 0.505 160 E N 1.164 121.223 120.200 -0.235 0.000 2.449 160 E HA 0.383 4.732 4.350 -0.002 0.000 0.278 160 E C -2.988 173.550 176.600 -0.105 0.000 0.992 160 E CA -2.266 54.053 56.400 -0.136 0.000 0.807 160 E CB 0.632 30.264 29.700 -0.115 0.000 1.350 160 E HN 0.255 nan 8.360 nan 0.000 0.462 161 P HA 0.010 nan 4.420 nan 0.000 0.269 161 P C -0.578 176.709 177.300 -0.020 0.000 1.217 161 P CA 0.051 63.134 63.100 -0.028 0.000 0.783 161 P CB 0.227 31.924 31.700 -0.006 0.000 0.898 162 N N -1.436 117.265 118.700 0.003 0.000 2.747 162 N HA -0.186 4.553 4.740 -0.002 0.000 0.249 162 N C -0.581 174.945 175.510 0.025 0.000 1.107 162 N CA 0.915 53.983 53.050 0.031 0.000 0.707 162 N CB -1.550 36.968 38.487 0.051 0.000 1.054 162 N HN 0.634 nan 8.380 nan 0.000 0.555 163 Q N -0.347 119.448 119.800 -0.009 0.000 2.235 163 Q HA 0.412 4.751 4.340 -0.002 0.000 0.256 163 Q C -0.733 175.312 176.000 0.075 0.000 0.951 163 Q CA -0.567 55.230 55.803 -0.009 0.000 0.890 163 Q CB 1.375 30.022 28.738 -0.152 0.000 1.279 163 Q HN 0.295 nan 8.270 nan 0.000 0.444 164 Y N 2.763 123.060 120.300 -0.005 0.000 2.587 164 Y HA 0.374 4.923 4.550 -0.002 0.000 0.328 164 Y C -0.938 175.011 175.900 0.083 0.000 0.980 164 Y CA -0.631 57.485 58.100 0.027 0.000 1.272 164 Y CB 0.375 38.850 38.460 0.025 0.000 1.094 164 Y HN 0.508 nan 8.280 nan 0.000 0.503 165 I N 7.612 128.046 120.570 -0.227 0.000 2.396 165 I HA 0.219 4.388 4.170 -0.002 0.000 0.289 165 I C -0.060 175.996 176.117 -0.103 0.000 1.056 165 I CA 0.317 61.582 61.300 -0.058 0.000 1.365 165 I CB 0.407 38.364 38.000 -0.071 0.000 1.407 165 I HN 0.518 nan 8.210 nan 0.000 0.509 169 G N 3.429 112.371 108.800 0.236 0.000 2.619 169 G HA2 0.572 4.531 3.960 -0.002 0.000 0.305 169 G HA3 0.572 4.531 3.960 -0.002 0.000 0.305 169 G C -0.909 174.121 174.900 0.217 0.000 1.330 169 G CA 0.248 45.473 45.100 0.208 0.000 0.789 169 G HN 0.685 nan 8.290 nan 0.000 0.487 170 D N -2.213 118.265 120.400 0.130 0.000 2.116 170 D HA 0.080 4.719 4.640 -0.002 0.000 0.347 170 D C 0.554 176.887 176.300 0.055 0.000 1.045 170 D CA 0.488 54.523 54.000 0.060 0.000 0.885 170 D CB 0.515 41.333 40.800 0.030 0.000 1.654 170 D HN 0.469 nan 8.370 nan 0.000 0.533 171 S N 0.778 116.526 115.700 0.082 0.000 2.537 171 S HA 0.270 4.739 4.470 -0.002 0.000 0.275 171 S C 1.219 175.880 174.600 0.102 0.000 1.272 171 S CA -0.434 57.824 58.200 0.097 0.000 1.050 171 S CB 1.771 65.030 63.200 0.098 0.000 0.961 171 S HN 0.072 nan 8.310 nan 0.000 0.496 172 V N 4.815 124.808 119.914 0.131 0.000 2.568 172 V HA -0.128 3.991 4.120 -0.002 0.000 0.253 172 V C 2.514 178.640 176.094 0.054 0.000 1.072 172 V CA 2.682 65.037 62.300 0.092 0.000 1.084 172 V CB -1.074 30.791 31.823 0.070 0.000 0.676 172 V HN 1.105 nan 8.190 nan 0.000 0.469 173 T N -3.460 111.132 114.554 0.064 0.000 3.098 173 T HA -0.098 4.251 4.350 -0.002 0.000 0.266 173 T C 1.018 175.746 174.700 0.047 0.000 1.145 173 T CA 1.211 63.342 62.100 0.052 0.000 1.092 173 T CB -0.340 68.567 68.868 0.064 0.000 0.908 173 T HN 0.465 nan 8.240 nan 0.000 0.526 174 D N 0.310 120.741 120.400 0.051 0.000 2.501 174 D HA 0.224 4.863 4.640 -0.002 0.000 0.226 174 D C 1.705 178.024 176.300 0.031 0.000 1.198 174 D CA -0.140 53.887 54.000 0.045 0.000 0.830 174 D CB 0.742 41.579 40.800 0.062 0.000 1.014 174 D HN 0.246 nan 8.370 nan 0.000 0.496 175 V N 0.829 120.757 119.914 0.023 0.000 2.332 175 V HA -0.233 3.885 4.120 -0.002 0.000 0.248 175 V C 1.987 178.083 176.094 0.004 0.000 1.055 175 V CA 1.827 64.133 62.300 0.010 0.000 1.038 175 V CB 0.133 31.958 31.823 0.002 0.000 0.651 175 V HN 0.078 nan 8.190 nan 0.000 0.450 176 E N 0.605 120.808 120.200 0.005 0.000 2.058 176 E HA -0.184 4.165 4.350 -0.002 0.000 0.194 176 E C 2.340 178.933 176.600 -0.012 0.000 0.997 176 E CA 1.620 58.020 56.400 0.001 0.000 0.801 176 E CB -0.902 28.802 29.700 0.007 0.000 0.746 176 E HN 0.689 nan 8.360 nan 0.000 0.450 177 A N 1.641 124.454 122.820 -0.011 0.000 1.883 177 A HA -0.150 4.169 4.320 -0.002 0.000 0.217 177 A C 2.454 180.024 177.584 -0.023 0.000 1.186 177 A CA 2.451 54.471 52.037 -0.028 0.000 0.624 177 A CB -0.716 18.279 19.000 -0.008 0.000 0.822 177 A HN 0.282 nan 8.150 nan 0.000 0.444 178 A N -0.389 122.431 122.820 -0.001 0.000 1.933 178 A HA -0.164 4.155 4.320 -0.002 0.000 0.218 178 A C 2.074 179.650 177.584 -0.013 0.000 1.175 178 A CA 1.794 53.834 52.037 0.004 0.000 0.628 178 A CB -0.421 18.588 19.000 0.015 0.000 0.814 178 A HN 0.562 nan 8.150 nan 0.000 0.444 179 K N -0.513 119.878 120.400 -0.016 0.000 2.283 179 K HA 0.041 4.360 4.320 -0.002 0.000 0.202 179 K C 1.399 177.978 176.600 -0.034 0.000 1.048 179 K CA 0.929 57.205 56.287 -0.018 0.000 0.948 179 K CB -0.254 32.240 32.500 -0.009 0.000 0.742 179 K HN 0.483 nan 8.250 nan 0.000 0.458 180 L N 1.174 122.363 121.223 -0.057 0.000 2.492 180 L HA -0.011 4.327 4.340 -0.002 0.000 0.223 180 L C 1.065 177.873 176.870 -0.102 0.000 1.132 180 L CA -0.193 54.591 54.840 -0.093 0.000 0.850 180 L CB -0.166 41.791 42.059 -0.171 0.000 0.966 180 L HN 0.069 nan 8.230 nan 0.000 0.454 181 S N -1.580 114.071 115.700 -0.082 0.000 2.617 181 S HA 0.080 4.548 4.470 -0.002 0.000 0.269 181 S C 0.673 175.182 174.600 -0.151 0.000 1.292 181 S CA -0.727 57.411 58.200 -0.103 0.000 1.010 181 S CB 1.214 64.382 63.200 -0.053 0.000 0.944 181 S HN 0.106 nan 8.310 nan 0.000 0.536 182 D N 0.028 120.254 120.400 -0.290 0.000 2.249 182 D HA 0.140 4.779 4.640 -0.002 0.000 0.205 182 D C 0.115 176.244 176.300 -0.284 0.000 0.962 182 D CA 0.753 54.517 54.000 -0.393 0.000 0.860 182 D CB -0.003 40.246 40.800 -0.917 0.000 0.955 182 D HN 0.415 nan 8.370 nan 0.000 0.505 183 L N 0.054 121.134 121.223 -0.238 0.000 2.482 183 L HA 0.358 4.696 4.340 -0.002 0.000 0.263 183 L C -1.840 175.005 176.870 -0.041 0.000 0.957 183 L CA -0.798 53.992 54.840 -0.084 0.000 0.836 183 L CB 2.277 44.349 42.059 0.022 0.000 1.324 183 L HN -0.141 nan 8.230 nan 0.000 0.406 184 C N 4.478 123.755 119.300 -0.039 0.000 2.379 184 C HA 0.671 5.130 4.460 -0.002 0.000 0.323 184 C C -0.653 174.314 174.990 -0.038 0.000 1.262 184 C CA -0.673 58.364 59.018 0.031 0.000 1.581 184 C CB -0.008 27.769 27.740 0.062 0.000 2.221 184 C HN 0.677 nan 8.230 nan 0.000 0.497 185 F N 4.724 124.747 119.950 0.120 0.000 2.404 185 F HA 0.576 5.102 4.527 -0.002 0.000 0.358 185 F C 0.792 176.774 175.800 0.303 0.000 1.120 185 F CA 0.230 58.321 58.000 0.153 0.000 1.144 185 F CB 1.034 39.972 39.000 -0.103 0.000 1.133 185 F HN 0.824 nan 8.300 nan 0.000 0.495 186 A N 5.351 128.457 122.820 0.477 0.000 2.401 186 A HA 0.937 5.255 4.320 -0.002 0.000 0.310 186 A C -0.639 176.910 177.584 -0.059 0.000 1.075 186 A CA -0.898 51.298 52.037 0.265 0.000 0.746 186 A CB 1.605 20.655 19.000 0.083 0.000 1.277 186 A HN 0.869 nan 8.150 nan 0.000 0.425 187 R N 1.004 121.339 120.500 -0.274 0.000 2.922 187 R HA 0.752 5.091 4.340 -0.002 0.000 0.256 187 R C -0.823 175.344 176.300 -0.222 0.000 1.138 187 R CA -0.490 55.351 56.100 -0.433 0.000 0.995 187 R CB 0.549 30.356 30.300 -0.822 0.000 1.226 187 R HN 0.567 nan 8.270 nan 0.000 0.481 188 D N -0.585 119.676 120.400 -0.231 0.000 3.215 188 D HA -0.290 4.349 4.640 -0.002 0.000 0.194 188 D C 0.977 177.203 176.300 -0.124 0.000 1.369 188 D CA 1.965 55.820 54.000 -0.241 0.000 1.068 188 D CB -0.875 39.764 40.800 -0.268 0.000 0.604 188 D HN 0.656 nan 8.370 nan 0.000 0.683 189 Y N -0.070 120.201 120.300 -0.048 0.000 2.352 189 Y HA 0.000 4.549 4.550 -0.002 0.000 0.292 189 Y C 2.321 178.193 175.900 -0.046 0.000 1.136 189 Y CA 0.638 58.714 58.100 -0.041 0.000 1.227 189 Y CB -0.546 37.900 38.460 -0.023 0.000 0.991 189 Y HN 0.286 nan 8.280 nan 0.000 0.545 190 L N -0.368 120.914 121.223 0.098 0.000 2.079 190 L HA -0.195 4.144 4.340 -0.002 0.000 0.210 190 L C 2.182 179.040 176.870 -0.020 0.000 1.081 190 L CA 1.368 56.233 54.840 0.042 0.000 0.752 190 L CB -0.936 41.154 42.059 0.052 0.000 0.896 190 L HN 0.231 nan 8.230 nan 0.000 0.433 191 L N -0.332 120.866 121.223 -0.042 0.000 2.046 191 L HA -0.212 4.127 4.340 -0.002 0.000 0.208 191 L C 2.091 178.879 176.870 -0.137 0.000 1.077 191 L CA 1.957 56.729 54.840 -0.113 0.000 0.747 191 L CB -0.956 41.050 42.059 -0.089 0.000 0.896 191 L HN 0.390 nan 8.230 nan 0.000 0.432 192 N N -0.805 117.874 118.700 -0.035 0.000 2.120 192 N HA -0.174 4.564 4.740 -0.002 0.000 0.188 192 N C 1.680 177.156 175.510 -0.056 0.000 1.024 192 N CA 1.326 54.364 53.050 -0.020 0.000 0.852 192 N CB -0.091 38.434 38.487 0.063 0.000 1.003 192 N HN 0.339 nan 8.380 nan 0.000 0.424 193 E N 0.527 120.701 120.200 -0.045 0.000 2.031 193 E HA -0.141 4.208 4.350 -0.002 0.000 0.193 193 E C 2.210 178.753 176.600 -0.095 0.000 0.994 193 E CA 0.785 57.153 56.400 -0.053 0.000 0.800 193 E CB -0.762 28.922 29.700 -0.027 0.000 0.752 193 E HN 0.411 nan 8.360 nan 0.000 0.447 194 C N 0.649 119.851 119.300 -0.164 0.000 2.403 194 C HA -0.132 4.327 4.460 -0.002 0.000 0.277 194 C C 2.763 177.573 174.990 -0.299 0.000 1.248 194 C CA 0.733 59.596 59.018 -0.258 0.000 1.762 194 C CB -0.949 26.521 27.740 -0.451 0.000 2.014 194 C HN 0.397 nan 8.230 nan 0.000 0.486 195 R N 0.455 120.754 120.500 -0.335 0.000 2.062 195 R HA -0.089 4.249 4.340 -0.002 0.000 0.229 195 R C 2.190 178.470 176.300 -0.033 0.000 1.128 195 R CA 1.257 57.284 56.100 -0.122 0.000 0.960 195 R CB -0.292 29.967 30.300 -0.068 0.000 0.855 195 R HN 0.630 nan 8.270 nan 0.000 0.432 196 E N 0.541 120.713 120.200 -0.047 0.000 2.110 196 E HA -0.189 4.160 4.350 -0.002 0.000 0.193 196 E C 1.279 177.870 176.600 -0.015 0.000 0.988 196 E CA 1.036 57.423 56.400 -0.023 0.000 0.804 196 E CB 0.152 29.835 29.700 -0.028 0.000 0.745 196 E HN 0.385 nan 8.360 nan 0.000 0.458 197 Q N 0.291 120.078 119.800 -0.021 0.000 2.204 197 Q HA 0.124 4.463 4.340 -0.002 0.000 0.209 197 Q C -0.540 175.463 176.000 0.006 0.000 0.861 197 Q CA -0.243 55.555 55.803 -0.009 0.000 0.971 197 Q CB 0.376 29.105 28.738 -0.015 0.000 1.095 197 Q HN 0.228 nan 8.270 nan 0.000 0.486 198 N N 1.282 119.994 118.700 0.020 0.000 2.716 198 N HA -0.188 4.551 4.740 -0.002 0.000 0.250 198 N C -0.801 174.746 175.510 0.060 0.000 1.033 198 N CA 0.647 53.727 53.050 0.050 0.000 0.727 198 N CB -1.288 37.221 38.487 0.036 0.000 0.950 198 N HN 0.363 nan 8.380 nan 0.000 0.541 199 L N 0.405 121.667 121.223 0.066 0.000 2.326 199 L HA 0.230 4.568 4.340 -0.002 0.000 0.278 199 L C 1.100 178.068 176.870 0.163 0.000 1.092 199 L CA -0.660 54.224 54.840 0.073 0.000 0.810 199 L CB 0.563 42.641 42.059 0.032 0.000 1.153 199 L HN 0.021 nan 8.230 nan 0.000 0.439 200 N N 3.632 122.384 118.700 0.086 0.000 2.374 200 N HA -0.029 4.709 4.740 -0.002 0.000 0.269 200 N C -0.616 174.930 175.510 0.059 0.000 1.310 200 N CA 0.504 53.581 53.050 0.046 0.000 0.877 200 N CB 0.052 38.549 38.487 0.017 0.000 1.096 200 N HN 0.663 nan 8.380 nan 0.000 0.484 201 H N 2.047 121.067 119.070 -0.084 0.000 2.990 201 H HA 0.558 5.113 4.556 -0.002 0.000 0.336 201 H C -1.483 173.735 175.328 -0.183 0.000 1.306 201 H CA -0.932 55.032 56.048 -0.139 0.000 1.118 201 H CB 0.730 30.449 29.762 -0.073 0.000 1.856 201 H HN 0.286 nan 8.280 nan 0.000 0.538 202 L N 1.471 122.562 121.223 -0.220 0.000 2.455 202 L HA 0.406 4.744 4.340 -0.002 0.000 0.264 202 L C -2.692 174.248 176.870 0.117 0.000 0.968 202 L CA -2.013 52.712 54.840 -0.192 0.000 0.827 202 L CB 3.167 44.993 42.059 -0.388 0.000 1.317 202 L HN 0.440 nan 8.230 nan 0.000 0.407 203 P HA 0.320 nan 4.420 nan 0.000 0.276 203 P C -1.796 175.674 177.300 0.284 0.000 1.252 203 P CA -0.187 63.029 63.100 0.194 0.000 0.802 203 P CB 0.851 32.615 31.700 0.106 0.000 1.035 204 Y N -2.093 118.248 120.300 0.067 0.000 2.624 204 Y HA 0.464 5.012 4.550 -0.002 0.000 0.334 204 Y C 0.306 176.178 175.900 -0.046 0.000 1.155 204 Y CA -0.799 57.306 58.100 0.008 0.000 1.046 204 Y CB 0.569 39.001 38.460 -0.047 0.000 1.316 204 Y HN 0.110 nan 8.280 nan 0.000 0.457 205 Q N 1.238 121.040 119.800 0.003 0.000 2.431 205 Q HA 0.176 4.515 4.340 -0.002 0.000 0.244 205 Q C -0.832 175.211 176.000 0.072 0.000 0.880 205 Q CA 1.023 56.779 55.803 -0.079 0.000 0.954 205 Q CB 0.882 29.598 28.738 -0.037 0.000 1.105 205 Q HN 0.971 nan 8.270 nan 0.000 0.558 206 D N -2.671 117.823 120.400 0.156 0.000 2.652 206 D HA 0.190 4.829 4.640 -0.002 0.000 0.285 206 D C -0.088 176.153 176.300 -0.097 0.000 1.173 206 D CA -0.765 53.300 54.000 0.110 0.000 0.981 206 D CB -0.214 40.687 40.800 0.168 0.000 1.440 206 D HN -0.202 nan 8.370 nan 0.000 0.485 207 F N -1.035 118.848 119.950 -0.112 0.000 2.710 207 F HA 0.089 4.615 4.527 -0.002 0.000 0.298 207 F C 1.411 177.077 175.800 -0.224 0.000 1.137 207 F CA 0.222 58.042 58.000 -0.300 0.000 1.444 207 F CB -0.219 38.623 39.000 -0.263 0.000 1.111 207 F HN 0.280 nan 8.300 nan 0.000 0.580 208 Y N 0.651 121.007 120.300 0.094 0.000 2.181 208 Y HA -0.206 4.343 4.550 -0.002 0.000 0.288 208 Y C 2.227 178.118 175.900 -0.016 0.000 1.146 208 Y CA 1.357 59.484 58.100 0.044 0.000 1.164 208 Y CB -0.847 37.641 38.460 0.046 0.000 0.982 208 Y HN 0.133 nan 8.280 nan 0.000 0.515 209 E N -0.131 120.143 120.200 0.125 0.000 2.072 209 E HA -0.154 4.195 4.350 -0.002 0.000 0.191 209 E C 2.187 178.756 176.600 -0.051 0.000 0.985 209 E CA 1.319 57.753 56.400 0.057 0.000 0.801 209 E CB -0.291 29.464 29.700 0.091 0.000 0.750 209 E HN 0.426 nan 8.360 nan 0.000 0.452 210 I N 1.097 121.498 120.570 -0.281 0.000 2.163 210 I HA -0.288 3.880 4.170 -0.002 0.000 0.243 210 I C 2.761 178.678 176.117 -0.332 0.000 1.085 210 I CA 0.946 61.866 61.300 -0.634 0.000 1.347 210 I CB -0.333 36.908 38.000 -1.266 0.000 1.044 210 I HN 0.074 nan 8.210 nan 0.000 0.408 211 R N 1.760 122.191 120.500 -0.116 0.000 2.081 211 R HA -0.214 4.125 4.340 -0.002 0.000 0.235 211 R C 2.189 178.382 176.300 -0.179 0.000 1.131 211 R CA 1.783 57.852 56.100 -0.052 0.000 0.960 211 R CB -0.357 29.947 30.300 0.007 0.000 0.856 211 R HN 0.330 nan 8.270 nan 0.000 0.436 212 K N 0.187 120.543 120.400 -0.073 0.000 2.026 212 K HA -0.139 4.179 4.320 -0.002 0.000 0.208 212 K C 1.867 178.468 176.600 0.002 0.000 1.048 212 K CA 1.514 57.776 56.287 -0.041 0.000 0.929 212 K CB 0.030 32.537 32.500 0.013 0.000 0.713 212 K HN 0.133 nan 8.250 nan 0.000 0.439 213 E N 0.791 121.030 120.200 0.064 0.000 2.072 213 E HA -0.171 4.178 4.350 -0.002 0.000 0.191 213 E C 2.073 178.813 176.600 0.234 0.000 0.985 213 E CA 0.777 57.283 56.400 0.176 0.000 0.801 213 E CB -0.218 29.686 29.700 0.340 0.000 0.750 213 E HN 0.413 nan 8.360 nan 0.000 0.452 214 I N 1.199 121.898 120.570 0.215 0.000 2.286 214 I HA -0.262 3.907 4.170 -0.002 0.000 0.248 214 I C 2.434 178.683 176.117 0.219 0.000 1.115 214 I CA 1.173 62.653 61.300 0.300 0.000 1.392 214 I CB 0.051 38.200 38.000 0.248 0.000 1.065 214 I HN 0.091 nan 8.210 nan 0.000 0.418 215 E N 0.518 120.772 120.200 0.091 0.000 2.153 215 E HA -0.232 4.117 4.350 -0.002 0.000 0.194 215 E C 1.231 177.895 176.600 0.107 0.000 0.988 215 E CA 1.072 57.535 56.400 0.106 0.000 0.811 215 E CB 0.110 29.784 29.700 -0.043 0.000 0.746 215 E HN 0.503 nan 8.360 nan 0.000 0.466 216 N N -0.044 118.712 118.700 0.093 0.000 2.280 216 N HA 0.020 4.759 4.740 -0.002 0.000 0.192 216 N C -0.598 174.959 175.510 0.078 0.000 1.109 216 N CA 0.073 53.169 53.050 0.076 0.000 0.855 216 N CB 0.829 39.352 38.487 0.061 0.000 0.974 216 N HN -0.059 nan 8.380 nan 0.000 0.482 217 V N 2.109 122.089 119.914 0.110 0.000 2.529 217 V HA -0.039 4.079 4.120 -0.002 0.000 0.292 217 V C 1.827 177.931 176.094 0.017 0.000 1.028 217 V CA 0.086 62.434 62.300 0.080 0.000 1.074 217 V CB 1.227 33.136 31.823 0.143 0.000 0.958 217 V HN 0.179 nan 8.190 nan 0.000 0.481 218 K N 3.705 124.094 120.400 -0.018 0.000 2.059 218 K HA -0.248 4.071 4.320 -0.002 0.000 0.212 218 K C 1.709 178.266 176.600 -0.072 0.000 1.050 218 K CA 2.365 58.631 56.287 -0.034 0.000 0.927 218 K CB 0.146 32.625 32.500 -0.036 0.000 0.714 218 K HN 0.785 nan 8.250 nan 0.000 0.447 219 E N -0.018 120.059 120.200 -0.204 0.000 2.204 219 E HA -0.113 4.236 4.350 -0.002 0.000 0.194 219 E C 1.873 178.400 176.600 -0.121 0.000 0.989 219 E CA 0.857 57.083 56.400 -0.289 0.000 0.824 219 E CB 0.064 29.263 29.700 -0.836 0.000 0.756 219 E HN 0.102 nan 8.360 nan 0.000 0.477 220 V N 0.651 120.528 119.914 -0.061 0.000 2.323 220 V HA -0.221 3.897 4.120 -0.002 0.000 0.244 220 V C 2.249 178.442 176.094 0.165 0.000 1.041 220 V CA 1.373 63.744 62.300 0.118 0.000 1.025 220 V CB -0.445 31.477 31.823 0.165 0.000 0.656 220 V HN 0.213 nan 8.190 nan 0.000 0.451 221 Q N 0.287 120.142 119.800 0.091 0.000 2.077 221 Q HA -0.251 4.087 4.340 -0.002 0.000 0.206 221 Q C 2.249 178.281 176.000 0.053 0.000 0.989 221 Q CA 2.017 57.858 55.803 0.064 0.000 0.853 221 Q CB -0.415 28.347 28.738 0.040 0.000 0.907 221 Q HN 0.725 nan 8.270 nan 0.000 0.418 222 E N -0.872 119.361 120.200 0.054 0.000 2.049 222 E HA -0.231 4.118 4.350 -0.002 0.000 0.198 222 E C 1.679 178.331 176.600 0.086 0.000 1.007 222 E CA 1.393 57.825 56.400 0.053 0.000 0.809 222 E CB -0.380 29.349 29.700 0.049 0.000 0.749 222 E HN 0.416 nan 8.360 nan 0.000 0.450 223 W N 1.334 122.617 121.300 -0.029 0.000 2.358 223 W HA -0.139 4.519 4.660 -0.002 0.000 0.303 223 W C 1.760 178.267 176.519 -0.020 0.000 1.208 223 W CA 1.277 58.615 57.345 -0.012 0.000 1.274 223 W CB -0.225 29.239 29.460 0.006 0.000 1.138 223 W HN -0.019 nan 8.180 nan 0.000 0.515 224 L N 0.164 121.359 121.223 -0.048 0.000 2.046 224 L HA -0.262 4.077 4.340 -0.002 0.000 0.208 224 L C 2.593 179.313 176.870 -0.250 0.000 1.077 224 L CA 1.665 56.348 54.840 -0.262 0.000 0.747 224 L CB -1.038 40.937 42.059 -0.140 0.000 0.896 224 L HN 0.061 nan 8.230 nan 0.000 0.432 225 Q N 0.269 119.987 119.800 -0.137 0.000 2.119 225 Q HA -0.113 4.226 4.340 -0.002 0.000 0.201 225 Q C 1.386 177.306 176.000 -0.133 0.000 0.972 225 Q CA 1.055 56.795 55.803 -0.105 0.000 0.847 225 Q CB -0.489 28.219 28.738 -0.051 0.000 0.903 225 Q HN 0.724 nan 8.270 nan 0.000 0.433 226 N N 0.000 118.603 118.700 -0.161 0.000 1.763 226 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 226 N CA 0.000 52.953 53.050 -0.161 0.000 0.885 226 N CB 0.000 38.411 38.487 -0.127 0.000 1.341 226 N HN 0.000 nan 8.380 nan 0.000 0.667