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 7pck_1_B DATA FIRST_RESID 1 DATA SEQUENCE APDSVDYRKK GYVTPVKNQG QcGSCWAFSS VGALEGQLKK KTGKLLNLSP DATA SEQUENCE QNLVDcVSEN DGcGGGYMTN AFQYVQKNRG IDSEDAYPYV GQEEScMYNP DATA SEQUENCE TGKAAKCRGY REIPEGNEKA LKRAVARVGP VSVAIDASLT SFQFYSKGVY DATA SEQUENCE YDEScNSDNL NHAVLAVGYG IQKGNKHWII KNSWGENWGN KGYILMARNK DATA SEQUENCE NNAcGIANLA SFPKM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.617 177.584 0.056 0.000 1.274 1 A CA 0.000 52.066 52.037 0.049 0.000 0.836 1 A CB 0.000 19.033 19.000 0.055 0.000 0.831 2 P HA 0.390 nan 4.420 nan 0.000 0.275 2 P C -0.174 177.177 177.300 0.085 0.000 1.227 2 P CA -0.009 63.105 63.100 0.024 0.000 0.781 2 P CB 0.725 32.395 31.700 -0.050 0.000 0.906 3 D N -0.323 120.093 120.400 0.027 0.000 2.264 3 D HA -0.029 4.612 4.640 0.002 0.000 0.208 3 D C 0.001 176.313 176.300 0.020 0.000 0.966 3 D CA 1.400 55.430 54.000 0.050 0.000 0.864 3 D CB 0.094 40.888 40.800 -0.011 0.000 0.933 3 D HN 0.215 nan 8.370 nan 0.000 0.499 4 S N -1.026 114.566 115.700 -0.179 0.000 2.541 4 S HA 0.648 5.119 4.470 0.002 0.000 0.271 4 S C -0.987 173.244 174.600 -0.614 0.000 1.133 4 S CA -0.839 57.106 58.200 -0.425 0.000 0.876 4 S CB 2.893 65.946 63.200 -0.245 0.000 1.105 4 S HN -0.179 nan 8.310 nan 0.000 0.470 5 V N 1.957 121.353 119.914 -0.863 0.000 2.851 5 V HA 0.600 4.721 4.120 0.002 0.000 0.307 5 V C -1.563 174.218 176.094 -0.521 0.000 1.129 5 V CA -0.647 61.226 62.300 -0.712 0.000 0.932 5 V CB 2.234 33.584 31.823 -0.789 0.000 1.024 5 V HN 0.921 nan 8.190 nan 0.000 0.426 6 D N 2.043 122.166 120.400 -0.462 0.000 2.328 6 D HA 0.302 4.943 4.640 0.002 0.000 0.243 6 D C 0.056 176.197 176.300 -0.265 0.000 1.324 6 D CA -0.361 53.480 54.000 -0.264 0.000 0.966 6 D CB 0.919 41.615 40.800 -0.174 0.000 1.324 6 D HN 0.453 nan 8.370 nan 0.000 0.549 7 Y N 1.524 121.773 120.300 -0.086 0.000 2.556 7 Y HA -0.055 4.503 4.550 0.013 0.000 0.290 7 Y C 2.298 178.214 175.900 0.026 0.000 1.149 7 Y CA 0.861 58.916 58.100 -0.076 0.000 1.329 7 Y CB 0.046 38.465 38.460 -0.068 0.000 0.975 7 Y HN 0.248 nan 8.280 nan 0.000 0.561 8 R N 0.101 120.665 120.500 0.106 0.000 2.092 8 R HA -0.124 4.217 4.340 0.002 0.000 0.231 8 R C 1.992 178.322 176.300 0.051 0.000 1.119 8 R CA 1.290 57.433 56.100 0.072 0.000 0.970 8 R CB -0.116 30.148 30.300 -0.061 0.000 0.864 8 R HN 0.316 nan 8.270 nan 0.000 0.440 9 K N 0.492 120.890 120.400 -0.002 0.000 2.167 9 K HA -0.055 4.266 4.320 0.002 0.000 0.203 9 K C 1.459 178.077 176.600 0.031 0.000 1.052 9 K CA 0.880 57.161 56.287 -0.010 0.000 0.956 9 K CB 0.136 32.600 32.500 -0.060 0.000 0.735 9 K HN 0.079 nan 8.250 nan 0.000 0.451 10 K N 0.163 120.595 120.400 0.054 0.000 2.505 10 K HA 0.032 4.353 4.320 0.002 0.000 0.192 10 K C 0.584 177.398 176.600 0.357 0.000 1.025 10 K CA 0.446 56.824 56.287 0.153 0.000 1.086 10 K CB 0.384 32.906 32.500 0.037 0.000 0.840 10 K HN 0.317 nan 8.250 nan 0.000 0.514 11 G N 1.107 110.066 108.800 0.266 0.000 2.176 11 G HA2 -0.277 3.684 3.960 0.002 0.000 0.252 11 G HA3 -0.277 3.684 3.960 0.002 0.000 0.252 11 G C 0.161 175.206 174.900 0.242 0.000 1.024 11 G CA 0.109 45.337 45.100 0.213 0.000 0.755 11 G HN 0.365 nan 8.290 nan 0.000 0.507 12 Y N -0.992 119.381 120.300 0.122 0.000 2.458 12 Y HA 0.405 4.953 4.550 -0.004 0.000 0.254 12 Y C 1.492 177.446 175.900 0.090 0.000 1.120 12 Y CA -0.035 58.128 58.100 0.105 0.000 1.282 12 Y CB 0.810 39.354 38.460 0.141 0.000 1.109 12 Y HN 0.214 nan 8.280 nan 0.000 0.526 13 V N 0.965 121.034 119.914 0.258 0.000 2.483 13 V HA 0.353 4.474 4.120 0.002 0.000 0.295 13 V C 0.228 176.415 176.094 0.156 0.000 1.035 13 V CA -1.016 61.408 62.300 0.206 0.000 0.896 13 V CB 1.468 33.442 31.823 0.252 0.000 0.986 13 V HN 0.160 nan 8.190 nan 0.000 0.447 14 T N 3.151 117.783 114.554 0.130 0.000 2.902 14 T HA 0.509 4.860 4.350 0.002 0.000 0.280 14 T C -2.658 172.113 174.700 0.118 0.000 0.992 14 T CA -1.986 60.175 62.100 0.101 0.000 1.015 14 T CB 1.054 69.964 68.868 0.070 0.000 1.044 14 T HN 0.441 nan 8.240 nan 0.000 0.520 15 P HA 0.120 nan 4.420 nan 0.000 0.266 15 P C -0.448 176.896 177.300 0.074 0.000 1.193 15 P CA -0.366 62.795 63.100 0.101 0.000 0.770 15 P CB 0.201 31.947 31.700 0.078 0.000 0.836 16 V N 3.953 123.905 119.914 0.063 0.000 2.540 16 V HA -0.013 4.108 4.120 0.002 0.000 0.297 16 V C 0.855 176.934 176.094 -0.026 0.000 1.024 16 V CA 0.704 62.982 62.300 -0.035 0.000 1.105 16 V CB -0.516 31.267 31.823 -0.067 0.000 0.938 16 V HN 0.494 nan 8.190 nan 0.000 0.482 17 K N 3.788 124.148 120.400 -0.067 0.000 2.245 17 K HA 0.477 4.798 4.320 0.002 0.000 0.234 17 K C -0.258 176.200 176.600 -0.237 0.000 1.021 17 K CA -0.809 55.431 56.287 -0.077 0.000 0.898 17 K CB 1.490 34.028 32.500 0.064 0.000 1.163 17 K HN 0.707 nan 8.250 nan 0.000 0.459 18 N N 1.224 119.770 118.700 -0.257 0.000 2.461 18 N HA 0.030 4.770 4.740 0.002 0.000 0.284 18 N C 0.025 175.294 175.510 -0.402 0.000 1.049 18 N CA -0.177 52.708 53.050 -0.275 0.000 0.889 18 N CB 1.247 39.688 38.487 -0.077 0.000 1.365 18 N HN 0.647 nan 8.380 nan 0.000 0.499 19 Q N 3.323 122.777 119.800 -0.575 0.000 1.838 19 Q HA 0.286 4.627 4.340 0.002 0.000 0.242 19 Q C 0.506 176.514 176.000 0.013 0.000 0.966 19 Q CA 0.391 55.975 55.803 -0.365 0.000 0.870 19 Q CB -0.378 28.116 28.738 -0.407 0.000 0.911 19 Q HN 0.566 nan 8.270 nan 0.000 0.434 20 G N 0.935 109.717 108.800 -0.031 0.000 3.277 20 G HA2 -0.169 3.792 3.960 0.002 0.000 0.684 20 G HA3 -0.169 3.792 3.960 0.002 0.000 0.684 20 G C -0.441 174.453 174.900 -0.009 0.000 0.923 20 G CA -0.114 44.951 45.100 -0.057 0.000 0.779 20 G HN 0.523 nan 8.290 nan 0.000 0.508 21 Q N -2.421 117.345 119.800 -0.058 0.000 2.468 21 Q HA -0.206 4.135 4.340 0.002 0.000 0.289 21 Q C 0.452 176.455 176.000 0.004 0.000 1.299 21 Q CA 1.833 57.615 55.803 -0.035 0.000 0.838 21 Q CB -2.121 26.598 28.738 -0.031 0.000 1.195 21 Q HN 2.282 nan 8.270 nan 0.000 0.456 22 c N -1.948 116.670 118.600 0.029 0.000 3.198 22 c HA 0.504 5.075 4.570 0.002 0.000 0.438 22 c C 0.970 175.117 174.090 0.095 0.000 0.952 22 c CA -0.023 56.346 56.329 0.066 0.000 1.216 22 c CB 0.948 43.513 42.510 0.091 0.000 1.594 22 c HN 0.668 nan 8.230 nan 0.000 0.598 23 G N 4.311 113.176 108.800 0.108 0.000 3.197 23 G HA2 0.344 4.304 3.960 0.002 0.000 0.257 23 G HA3 0.344 4.304 3.960 0.002 0.000 0.257 23 G C 0.831 175.845 174.900 0.190 0.000 0.835 23 G CA 0.514 45.706 45.100 0.154 0.000 2.001 23 G HN 1.548 nan 8.290 nan 0.000 0.625 24 S N -0.969 114.769 115.700 0.063 0.000 2.574 24 S HA -0.027 4.444 4.470 0.002 0.000 0.242 24 S C 2.071 176.510 174.600 -0.269 0.000 0.982 24 S CA 0.127 58.175 58.200 -0.253 0.000 0.977 24 S CB -0.748 62.449 63.200 -0.005 0.000 0.814 24 S HN 0.766 nan 8.310 nan 0.000 0.464 25 C N 1.260 120.528 119.300 -0.052 0.000 2.413 25 C HA -0.042 4.419 4.460 0.002 0.000 0.277 25 C C 2.692 177.635 174.990 -0.078 0.000 1.265 25 C CA 0.557 59.568 59.018 -0.012 0.000 1.752 25 C CB -1.942 25.860 27.740 0.102 0.000 1.998 25 C HN 0.873 nan 8.230 nan 0.000 0.489 26 W N 2.430 123.732 121.300 0.002 0.000 2.338 26 W HA -0.030 4.627 4.660 -0.005 0.000 0.304 26 W C 2.289 178.744 176.519 -0.107 0.000 1.212 26 W CA 1.421 58.714 57.345 -0.087 0.000 1.264 26 W CB -1.630 27.764 29.460 -0.110 0.000 1.142 26 W HN 0.495 nan 8.180 nan 0.000 0.512 27 A N 1.343 123.580 122.820 -0.972 0.000 1.858 27 A HA -0.145 4.176 4.320 0.002 0.000 0.216 27 A C 1.927 179.216 177.584 -0.491 0.000 1.190 27 A CA 1.919 53.413 52.037 -0.904 0.000 0.617 27 A CB -1.516 16.724 19.000 -1.267 0.000 0.827 27 A HN 0.223 nan 8.150 nan 0.000 0.443 28 F N 0.087 119.791 119.950 -0.410 0.000 2.171 28 F HA -0.144 4.386 4.527 0.005 0.000 0.300 28 F C 2.991 178.669 175.800 -0.203 0.000 1.090 28 F CA 1.582 59.408 58.000 -0.290 0.000 1.293 28 F CB -0.479 38.335 39.000 -0.310 0.000 1.013 28 F HN 0.253 nan 8.300 nan 0.000 0.486 29 S N -0.615 115.067 115.700 -0.029 0.000 2.356 29 S HA -0.177 4.294 4.470 0.002 0.000 0.223 29 S C 2.353 176.953 174.600 -0.001 0.000 1.032 29 S CA 1.725 59.903 58.200 -0.037 0.000 1.005 29 S CB -0.481 62.679 63.200 -0.067 0.000 0.867 29 S HN 0.319 nan 8.310 nan 0.000 0.449 30 S N 0.926 116.584 115.700 -0.070 0.000 2.353 30 S HA -0.091 4.380 4.470 0.002 0.000 0.222 30 S C 1.933 176.606 174.600 0.121 0.000 1.035 30 S CA 1.493 59.657 58.200 -0.059 0.000 1.025 30 S CB -0.730 62.300 63.200 -0.283 0.000 0.902 30 S HN 0.412 nan 8.310 nan 0.000 0.440 31 V N 1.881 121.784 119.914 -0.019 0.000 2.392 31 V HA -0.187 3.934 4.120 0.002 0.000 0.249 31 V C 2.572 178.684 176.094 0.030 0.000 1.059 31 V CA 1.911 64.198 62.300 -0.022 0.000 1.051 31 V CB -1.546 30.169 31.823 -0.179 0.000 0.658 31 V HN 0.611 nan 8.190 nan 0.000 0.455 32 G N -0.496 108.326 108.800 0.037 0.000 2.421 32 G HA2 -0.204 3.756 3.960 0.002 0.000 0.216 32 G HA3 -0.204 3.756 3.960 0.002 0.000 0.216 32 G C 1.776 176.730 174.900 0.090 0.000 1.171 32 G CA 1.019 46.154 45.100 0.058 0.000 0.775 32 G HN 0.611 nan 8.290 nan 0.000 0.543 33 A N 0.502 123.408 122.820 0.143 0.000 1.898 33 A HA 0.120 4.441 4.320 0.002 0.000 0.216 33 A C 2.460 180.113 177.584 0.115 0.000 1.181 33 A CA 1.237 53.366 52.037 0.154 0.000 0.620 33 A CB -0.432 18.731 19.000 0.272 0.000 0.819 33 A HN 0.347 nan 8.150 nan 0.000 0.442 34 L N -0.658 120.658 121.223 0.155 0.000 1.989 34 L HA -0.256 4.085 4.340 0.002 0.000 0.211 34 L C 2.621 179.524 176.870 0.055 0.000 1.071 34 L CA 1.968 56.869 54.840 0.102 0.000 0.749 34 L CB -0.733 41.409 42.059 0.137 0.000 0.890 34 L HN 0.477 nan 8.230 nan 0.000 0.431 35 E N -0.137 120.094 120.200 0.051 0.000 2.160 35 E HA -0.202 4.149 4.350 0.002 0.000 0.195 35 E C 2.160 178.766 176.600 0.011 0.000 0.991 35 E CA 1.032 57.447 56.400 0.026 0.000 0.810 35 E CB -0.322 29.398 29.700 0.032 0.000 0.742 35 E HN 0.597 nan 8.360 nan 0.000 0.466 36 G N 0.544 109.367 108.800 0.038 0.000 2.408 36 G HA2 -0.285 3.675 3.960 0.002 0.000 0.217 36 G HA3 -0.285 3.675 3.960 0.002 0.000 0.217 36 G C 1.568 176.491 174.900 0.037 0.000 1.150 36 G CA 0.476 45.614 45.100 0.063 0.000 0.776 36 G HN 0.094 nan 8.290 nan 0.000 0.542 37 Q N -0.384 119.425 119.800 0.015 0.000 2.137 37 Q HA 0.234 4.575 4.340 0.002 0.000 0.198 37 Q C 2.463 178.448 176.000 -0.024 0.000 0.960 37 Q CA 0.247 56.054 55.803 0.007 0.000 0.847 37 Q CB -0.390 28.354 28.738 0.011 0.000 0.915 37 Q HN 0.435 nan 8.270 nan 0.000 0.448 38 L N 0.488 121.693 121.223 -0.030 0.000 2.012 38 L HA -0.284 4.057 4.340 0.002 0.000 0.210 38 L C 2.116 178.933 176.870 -0.089 0.000 1.073 38 L CA 1.986 56.803 54.840 -0.038 0.000 0.748 38 L CB -0.322 41.723 42.059 -0.023 0.000 0.891 38 L HN 0.236 nan 8.230 nan 0.000 0.431 39 K N 0.717 121.016 120.400 -0.168 0.000 2.025 39 K HA -0.254 4.067 4.320 0.002 0.000 0.207 39 K C 2.091 178.484 176.600 -0.346 0.000 1.049 39 K CA 1.896 57.998 56.287 -0.309 0.000 0.933 39 K CB -0.423 31.772 32.500 -0.508 0.000 0.714 39 K HN 0.106 nan 8.250 nan 0.000 0.438 40 K N 0.330 120.546 120.400 -0.307 0.000 2.152 40 K HA -0.203 4.118 4.320 0.002 0.000 0.206 40 K C 2.047 178.642 176.600 -0.009 0.000 1.048 40 K CA 1.666 57.925 56.287 -0.047 0.000 0.933 40 K CB -0.052 32.558 32.500 0.184 0.000 0.721 40 K HN 0.260 nan 8.250 nan 0.000 0.447 41 K N -0.444 119.937 120.400 -0.030 0.000 2.102 41 K HA -0.053 4.268 4.320 0.002 0.000 0.206 41 K C 2.004 178.592 176.600 -0.020 0.000 1.031 41 K CA 1.508 57.788 56.287 -0.011 0.000 0.962 41 K CB -0.044 32.453 32.500 -0.005 0.000 0.811 41 K HN 0.216 nan 8.250 nan 0.000 0.453 42 T N -2.833 111.701 114.554 -0.033 0.000 3.067 42 T HA 0.146 4.497 4.350 0.002 0.000 0.261 42 T C 1.383 176.060 174.700 -0.038 0.000 1.110 42 T CA 0.921 63.005 62.100 -0.028 0.000 1.113 42 T CB 0.135 68.989 68.868 -0.023 0.000 0.917 42 T HN 0.524 nan 8.240 nan 0.000 0.499 43 G N 0.571 109.330 108.800 -0.067 0.000 2.199 43 G HA2 -0.043 3.918 3.960 0.002 0.000 0.254 43 G HA3 -0.043 3.918 3.960 0.002 0.000 0.254 43 G C 0.222 175.075 174.900 -0.079 0.000 0.982 43 G CA 0.483 45.539 45.100 -0.073 0.000 0.632 43 G HN 1.099 nan 8.290 nan 0.000 0.529 44 K N -0.335 120.023 120.400 -0.071 0.000 2.138 44 K HA 0.892 5.212 4.320 0.002 0.000 0.263 44 K C -0.388 176.169 176.600 -0.071 0.000 0.965 44 K CA -0.365 55.889 56.287 -0.055 0.000 0.868 44 K CB 1.753 34.235 32.500 -0.029 0.000 1.083 44 K HN 1.168 nan 8.250 nan 0.000 0.443 45 L N 3.051 124.243 121.223 -0.053 0.000 2.277 45 L HA 0.556 4.897 4.340 0.002 0.000 0.284 45 L C -0.961 175.902 176.870 -0.012 0.000 1.028 45 L CA -0.613 54.201 54.840 -0.044 0.000 0.835 45 L CB 0.354 42.394 42.059 -0.032 0.000 1.215 45 L HN 0.718 nan 8.230 nan 0.000 0.425 46 L N 3.682 124.901 121.223 -0.006 0.000 2.319 46 L HA 0.544 4.885 4.340 0.002 0.000 0.267 46 L C -0.245 176.635 176.870 0.016 0.000 1.011 46 L CA -0.962 53.883 54.840 0.009 0.000 0.818 46 L CB 1.858 43.924 42.059 0.012 0.000 1.316 46 L HN 0.481 nan 8.230 nan 0.000 0.432 47 N N 2.300 121.013 118.700 0.021 0.000 2.415 47 N HA 0.384 5.125 4.740 0.002 0.000 0.246 47 N C -0.506 175.013 175.510 0.015 0.000 1.078 47 N CA -0.104 52.958 53.050 0.019 0.000 0.942 47 N CB 0.617 39.119 38.487 0.025 0.000 1.140 47 N HN 0.359 nan 8.380 nan 0.000 0.501 48 L N 0.096 121.321 121.223 0.002 0.000 2.479 48 L HA 0.320 4.661 4.340 0.002 0.000 0.249 48 L C 1.067 177.916 176.870 -0.035 0.000 1.178 48 L CA -0.526 54.318 54.840 0.006 0.000 0.811 48 L CB 0.562 42.629 42.059 0.014 0.000 1.187 48 L HN 0.349 nan 8.230 nan 0.000 0.480 49 S N 1.391 117.080 115.700 -0.019 0.000 2.410 49 S HA 0.316 4.787 4.470 0.002 0.000 0.304 49 S C -1.529 172.944 174.600 -0.211 0.000 1.095 49 S CA -1.517 56.634 58.200 -0.081 0.000 1.089 49 S CB 0.989 64.198 63.200 0.015 0.000 0.968 49 S HN 0.378 nan 8.310 nan 0.000 0.480 50 P HA -0.048 nan 4.420 nan 0.000 0.221 50 P C 1.218 178.269 177.300 -0.415 0.000 1.155 50 P CA 0.572 63.342 63.100 -0.549 0.000 0.812 50 P CB 0.252 31.257 31.700 -1.159 0.000 0.801 51 Q N 1.170 120.778 119.800 -0.320 0.000 2.135 51 Q HA -0.171 4.170 4.340 0.002 0.000 0.204 51 Q C 2.183 177.752 176.000 -0.718 0.000 0.981 51 Q CA 1.902 57.449 55.803 -0.428 0.000 0.856 51 Q CB -1.297 27.176 28.738 -0.442 0.000 0.902 51 Q HN 0.277 nan 8.270 nan 0.000 0.425 52 N N -1.216 116.983 118.700 -0.835 0.000 2.069 52 N HA -0.173 4.567 4.740 0.002 0.000 0.191 52 N C 1.571 176.936 175.510 -0.241 0.000 1.031 52 N CA 1.340 54.062 53.050 -0.545 0.000 0.852 52 N CB -0.096 38.393 38.487 0.002 0.000 1.018 52 N HN 0.277 nan 8.380 nan 0.000 0.423 53 L N 0.205 121.297 121.223 -0.218 0.000 2.046 53 L HA -0.134 4.207 4.340 0.002 0.000 0.208 53 L C 2.362 179.217 176.870 -0.024 0.000 1.077 53 L CA 0.677 55.430 54.840 -0.145 0.000 0.747 53 L CB -0.487 41.512 42.059 -0.099 0.000 0.896 53 L HN 0.125 nan 8.230 nan 0.000 0.432 54 V N 0.032 119.857 119.914 -0.149 0.000 2.287 54 V HA -0.297 3.823 4.120 0.002 0.000 0.248 54 V C 1.885 178.002 176.094 0.038 0.000 1.053 54 V CA 2.073 64.376 62.300 0.005 0.000 1.027 54 V CB -0.515 31.229 31.823 -0.131 0.000 0.646 54 V HN 0.445 nan 8.190 nan 0.000 0.447 55 D N -1.302 119.060 120.400 -0.064 0.000 2.347 55 D HA -0.038 4.603 4.640 0.002 0.000 0.215 55 D C 1.674 177.971 176.300 -0.006 0.000 0.976 55 D CA 1.069 55.069 54.000 -0.000 0.000 0.884 55 D CB -0.047 40.802 40.800 0.082 0.000 0.915 55 D HN 0.538 nan 8.370 nan 0.000 0.526 56 c N -0.620 117.905 118.600 -0.126 0.000 3.294 56 c HA 0.200 4.771 4.570 0.002 0.000 0.441 56 c C 0.998 174.835 174.090 -0.421 0.000 1.364 56 c CA -0.433 55.746 56.329 -0.250 0.000 2.059 56 c CB 0.182 42.512 42.510 -0.300 0.000 2.925 56 c HN -0.039 nan 8.230 nan 0.000 0.633 57 V N 3.457 123.103 119.914 -0.446 0.000 2.324 57 V HA 0.026 4.147 4.120 0.002 0.000 0.244 57 V C 1.279 177.259 176.094 -0.190 0.000 1.144 57 V CA 0.850 62.951 62.300 -0.332 0.000 1.158 57 V CB -0.501 31.182 31.823 -0.235 0.000 1.254 57 V HN 0.569 nan 8.190 nan 0.000 0.492 58 S N 3.418 119.047 115.700 -0.119 0.000 2.419 58 S HA -0.198 4.273 4.470 0.002 0.000 0.235 58 S C 1.718 176.254 174.600 -0.106 0.000 1.019 58 S CA 1.382 59.534 58.200 -0.080 0.000 0.982 58 S CB -0.085 63.097 63.200 -0.030 0.000 0.789 58 S HN 0.855 nan 8.310 nan 0.000 0.490 59 E N 1.298 121.420 120.200 -0.130 0.000 2.418 59 E HA 0.102 4.453 4.350 0.002 0.000 0.197 59 E C 0.088 176.542 176.600 -0.243 0.000 1.026 59 E CA 0.305 56.613 56.400 -0.152 0.000 0.862 59 E CB -0.053 29.568 29.700 -0.132 0.000 0.799 59 E HN 0.359 nan 8.360 nan 0.000 0.518 60 N N 0.296 118.792 118.700 -0.340 0.000 2.430 60 N HA 0.078 4.819 4.740 0.002 0.000 0.298 60 N C -0.488 174.844 175.510 -0.298 0.000 1.130 60 N CA -0.513 52.227 53.050 -0.516 0.000 0.894 60 N CB 1.259 39.084 38.487 -1.104 0.000 1.209 60 N HN -0.159 nan 8.380 nan 0.000 0.503 61 D N 0.424 120.681 120.400 -0.239 0.000 2.538 61 D HA 0.231 4.872 4.640 0.002 0.000 0.234 61 D C 1.126 177.454 176.300 0.047 0.000 1.191 61 D CA 0.088 54.041 54.000 -0.078 0.000 0.828 61 D CB -0.494 40.268 40.800 -0.063 0.000 0.981 61 D HN 0.709 nan 8.370 nan 0.000 0.490 62 G N 0.044 108.932 108.800 0.148 0.000 2.651 62 G HA2 -0.432 3.529 3.960 0.002 0.000 0.315 62 G HA3 -0.432 3.529 3.960 0.002 0.000 0.315 62 G C 1.521 176.640 174.900 0.366 0.000 1.258 62 G CA 0.379 45.671 45.100 0.319 0.000 1.002 62 G HN 0.427 nan 8.290 nan 0.000 0.551 63 c N 1.971 120.682 118.600 0.186 0.000 2.466 63 c HA 0.304 4.875 4.570 0.002 0.000 0.283 63 c C 2.831 177.010 174.090 0.149 0.000 1.472 63 c CA 1.170 57.589 56.329 0.150 0.000 1.765 63 c CB -1.492 41.058 42.510 0.066 0.000 1.724 63 c HN 1.046 nan 8.230 nan 0.000 0.560 64 G N -0.537 108.344 108.800 0.135 0.000 2.813 64 G HA2 0.453 4.414 3.960 0.002 0.000 0.209 64 G HA3 0.453 4.414 3.960 0.002 0.000 0.209 64 G C 0.701 175.663 174.900 0.103 0.000 1.150 64 G CA 0.954 46.105 45.100 0.084 0.000 0.785 64 G HN 0.882 nan 8.290 nan 0.000 0.535 65 G N -2.365 106.569 108.800 0.224 0.000 2.423 65 G HA2 0.522 4.482 3.960 0.002 0.000 0.684 65 G HA3 0.522 4.482 3.960 0.002 0.000 0.684 65 G C -0.165 174.591 174.900 -0.239 0.000 1.309 65 G CA -0.235 44.995 45.100 0.216 0.000 0.950 65 G HN 1.676 nan 8.290 nan 0.000 0.587 66 G N -2.670 105.787 108.800 -0.571 0.000 2.315 66 G HA2 0.822 4.783 3.960 0.002 0.000 0.294 66 G HA3 0.822 4.783 3.960 0.002 0.000 0.294 66 G C -0.544 173.955 174.900 -0.668 0.000 1.300 66 G CA 0.799 45.259 45.100 -1.067 0.000 0.843 66 G HN 2.462 nan 8.290 nan 0.000 0.527 67 Y N -0.981 118.975 120.300 -0.572 0.000 2.567 67 Y HA 0.698 5.249 4.550 0.002 0.000 0.333 67 Y C 1.465 177.218 175.900 -0.246 0.000 1.106 67 Y CA -0.119 57.811 58.100 -0.283 0.000 1.157 67 Y CB 1.474 39.782 38.460 -0.253 0.000 1.277 67 Y HN 0.591 nan 8.280 nan 0.000 0.490 68 M N 0.364 119.830 119.600 -0.223 0.000 2.193 68 M HA -0.057 4.424 4.480 0.002 0.000 0.265 68 M C 2.074 177.946 176.300 -0.713 0.000 1.071 68 M CA 2.222 57.264 55.300 -0.429 0.000 1.140 68 M CB -0.666 31.668 32.600 -0.442 0.000 1.369 68 M HN 0.896 nan 8.290 nan 0.000 0.423 69 T N 1.217 115.461 114.554 -0.517 0.000 2.624 69 T HA -0.192 4.159 4.350 0.002 0.000 0.268 69 T C 1.680 176.183 174.700 -0.327 0.000 1.041 69 T CA 1.935 63.715 62.100 -0.534 0.000 1.159 69 T CB -0.493 68.034 68.868 -0.569 0.000 0.863 69 T HN 0.340 nan 8.240 nan 0.000 0.434 70 N N 1.372 119.914 118.700 -0.265 0.000 2.149 70 N HA -0.049 4.691 4.740 0.002 0.000 0.188 70 N C 2.006 177.469 175.510 -0.079 0.000 1.019 70 N CA 1.301 54.257 53.050 -0.157 0.000 0.857 70 N CB -0.664 37.681 38.487 -0.236 0.000 0.997 70 N HN 0.478 nan 8.380 nan 0.000 0.426 71 A N 0.648 123.376 122.820 -0.154 0.000 1.877 71 A HA -0.079 4.241 4.320 0.002 0.000 0.216 71 A C 1.898 179.542 177.584 0.101 0.000 1.186 71 A CA 0.960 52.995 52.037 -0.004 0.000 0.620 71 A CB -0.748 18.230 19.000 -0.037 0.000 0.822 71 A HN 0.112 nan 8.150 nan 0.000 0.443 72 F N 0.142 120.130 119.950 0.064 0.000 2.046 72 F HA -0.196 4.354 4.527 0.038 0.000 0.297 72 F C 2.705 178.563 175.800 0.097 0.000 1.123 72 F CA 1.426 59.468 58.000 0.070 0.000 1.199 72 F CB -1.342 37.678 39.000 0.034 0.000 0.972 72 F HN 0.294 nan 8.300 nan 0.000 0.474 73 Q N -1.119 118.862 119.800 0.302 0.000 2.133 73 Q HA -0.296 4.045 4.340 0.002 0.000 0.208 73 Q C 2.146 178.229 176.000 0.137 0.000 0.991 73 Q CA 2.237 58.169 55.803 0.215 0.000 0.867 73 Q CB -0.730 28.118 28.738 0.184 0.000 0.911 73 Q HN 0.570 nan 8.270 nan 0.000 0.417 74 Y N 0.858 121.186 120.300 0.047 0.000 2.070 74 Y HA -0.294 4.259 4.550 0.006 0.000 0.280 74 Y C 2.083 177.981 175.900 -0.003 0.000 1.148 74 Y CA 1.695 59.800 58.100 0.010 0.000 1.125 74 Y CB -0.652 37.809 38.460 0.002 0.000 0.975 74 Y HN -0.139 nan 8.280 nan 0.000 0.492 75 V N 1.413 121.231 119.914 -0.160 0.000 2.317 75 V HA -0.411 3.710 4.120 0.002 0.000 0.251 75 V C 2.504 178.455 176.094 -0.238 0.000 1.065 75 V CA 2.423 64.568 62.300 -0.258 0.000 1.049 75 V CB -1.073 30.783 31.823 0.055 0.000 0.651 75 V HN 0.626 nan 8.190 nan 0.000 0.450 76 Q N 0.250 119.990 119.800 -0.098 0.000 1.967 76 Q HA -0.234 4.107 4.340 0.002 0.000 0.202 76 Q C 2.343 178.266 176.000 -0.128 0.000 0.985 76 Q CA 1.872 57.631 55.803 -0.073 0.000 0.839 76 Q CB -0.139 28.599 28.738 -0.000 0.000 0.906 76 Q HN 0.594 nan 8.270 nan 0.000 0.423 77 K N 0.196 120.517 120.400 -0.131 0.000 2.209 77 K HA -0.163 4.158 4.320 0.002 0.000 0.204 77 K C 1.677 178.149 176.600 -0.214 0.000 1.048 77 K CA 1.350 57.560 56.287 -0.128 0.000 0.940 77 K CB -0.184 32.272 32.500 -0.072 0.000 0.729 77 K HN 0.262 nan 8.250 nan 0.000 0.451 78 N N 0.383 118.835 118.700 -0.414 0.000 2.446 78 N HA -0.105 4.636 4.740 0.002 0.000 0.179 78 N C 0.257 175.543 175.510 -0.373 0.000 1.054 78 N CA 0.934 53.664 53.050 -0.534 0.000 0.905 78 N CB 0.114 37.920 38.487 -1.134 0.000 0.973 78 N HN 0.142 nan 8.380 nan 0.000 0.448 79 R N -1.009 119.332 120.500 -0.265 0.000 3.423 79 R HA 0.028 4.369 4.340 0.002 0.000 0.271 79 R C 0.541 176.765 176.300 -0.127 0.000 1.093 79 R CA 1.348 57.362 56.100 -0.143 0.000 0.730 79 R CB -2.806 27.447 30.300 -0.079 0.000 1.190 79 R HN 0.887 nan 8.270 nan 0.000 0.437 80 G N -1.802 106.881 108.800 -0.195 0.000 2.345 80 G HA2 0.539 4.500 3.960 0.002 0.000 0.310 80 G HA3 0.539 4.500 3.960 0.002 0.000 0.310 80 G C -0.927 173.891 174.900 -0.137 0.000 1.476 80 G CA -0.164 44.882 45.100 -0.091 0.000 0.978 80 G HN 1.670 nan 8.290 nan 0.000 0.656 81 I N 0.338 120.968 120.570 0.101 0.000 2.692 81 I HA 0.454 4.625 4.170 0.002 0.000 0.293 81 I C -0.996 175.306 176.117 0.308 0.000 1.200 81 I CA -0.890 60.535 61.300 0.207 0.000 1.036 81 I CB 1.958 40.049 38.000 0.151 0.000 1.258 81 I HN 0.548 nan 8.210 nan 0.000 0.421 82 D N 3.790 124.436 120.400 0.412 0.000 2.384 82 D HA 0.288 4.929 4.640 0.002 0.000 0.244 82 D C -0.153 176.256 176.300 0.181 0.000 1.251 82 D CA 0.260 54.437 54.000 0.294 0.000 0.961 82 D CB 1.042 42.054 40.800 0.353 0.000 1.116 82 D HN 0.558 nan 8.370 nan 0.000 0.484 83 S N -0.532 115.248 115.700 0.134 0.000 2.687 83 S HA 0.245 4.716 4.470 0.002 0.000 0.283 83 S C 1.014 175.671 174.600 0.095 0.000 1.170 83 S CA -0.658 57.595 58.200 0.089 0.000 1.008 83 S CB 1.905 65.144 63.200 0.064 0.000 1.026 83 S HN 0.393 nan 8.310 nan 0.000 0.541 84 E N 1.349 121.585 120.200 0.060 0.000 2.097 84 E HA -0.233 4.118 4.350 0.002 0.000 0.196 84 E C 0.939 177.590 176.600 0.086 0.000 1.000 84 E CA 2.415 58.850 56.400 0.059 0.000 0.804 84 E CB -0.751 28.972 29.700 0.037 0.000 0.740 84 E HN 0.832 nan 8.360 nan 0.000 0.454 85 D N -0.413 120.029 120.400 0.070 0.000 2.144 85 D HA -0.086 4.555 4.640 0.002 0.000 0.199 85 D C 1.610 177.951 176.300 0.068 0.000 0.984 85 D CA 1.570 55.607 54.000 0.062 0.000 0.834 85 D CB -0.147 40.679 40.800 0.043 0.000 0.955 85 D HN 0.360 nan 8.370 nan 0.000 0.465 86 A N -0.743 122.124 122.820 0.079 0.000 2.169 86 A HA 0.014 4.335 4.320 0.002 0.000 0.212 86 A C 0.179 177.832 177.584 0.115 0.000 1.153 86 A CA 0.438 52.511 52.037 0.060 0.000 0.756 86 A CB 0.104 19.127 19.000 0.039 0.000 0.813 86 A HN 0.304 nan 8.150 nan 0.000 0.471 87 Y N -0.719 119.592 120.300 0.017 0.000 2.632 87 Y HA 0.312 4.861 4.550 -0.001 0.000 0.291 87 Y C -3.204 172.716 175.900 0.034 0.000 1.098 87 Y CA -3.268 54.846 58.100 0.023 0.000 1.271 87 Y CB 0.386 38.871 38.460 0.042 0.000 1.120 87 Y HN 0.017 nan 8.280 nan 0.000 0.574 88 P HA -0.051 nan 4.420 nan 0.000 0.264 88 P C -0.679 176.704 177.300 0.138 0.000 1.183 88 P CA 0.567 63.760 63.100 0.155 0.000 0.763 88 P CB 0.222 31.997 31.700 0.124 0.000 0.807 89 Y N 4.014 124.307 120.300 -0.011 0.000 2.605 89 Y HA 0.096 4.647 4.550 0.001 0.000 0.336 89 Y C 1.193 177.102 175.900 0.016 0.000 1.111 89 Y CA 0.374 58.452 58.100 -0.035 0.000 1.422 89 Y CB 0.438 38.894 38.460 -0.007 0.000 1.193 89 Y HN 0.151 nan 8.280 nan 0.000 0.526 90 V N 6.071 125.786 119.914 -0.333 0.000 3.471 90 V HA 0.173 4.294 4.120 0.002 0.000 0.258 90 V C 1.482 177.316 176.094 -0.434 0.000 1.192 90 V CA 1.377 63.526 62.300 -0.251 0.000 1.116 90 V CB -0.416 31.323 31.823 -0.140 0.000 0.792 90 V HN 1.221 nan 8.190 nan 0.000 0.459 91 G N -1.096 107.073 108.800 -1.052 0.000 2.253 91 G HA2 -0.268 3.693 3.960 0.002 0.000 0.251 91 G HA3 -0.268 3.693 3.960 0.002 0.000 0.251 91 G C 0.306 174.991 174.900 -0.358 0.000 0.998 91 G CA 1.091 45.723 45.100 -0.780 0.000 0.621 91 G HN 1.332 nan 8.290 nan 0.000 0.524 92 Q N 0.376 120.009 119.800 -0.278 0.000 2.297 92 Q HA 0.772 5.113 4.340 0.002 0.000 0.268 92 Q C -0.046 175.882 176.000 -0.120 0.000 1.045 92 Q CA -0.021 55.697 55.803 -0.141 0.000 0.861 92 Q CB 0.642 29.327 28.738 -0.090 0.000 1.344 92 Q HN 0.694 nan 8.270 nan 0.000 0.452 93 E N 0.743 120.907 120.200 -0.059 0.000 2.338 93 E HA 0.404 4.755 4.350 0.002 0.000 0.272 93 E C -0.745 175.846 176.600 -0.015 0.000 1.029 93 E CA 0.088 56.470 56.400 -0.029 0.000 0.872 93 E CB 0.812 30.513 29.700 0.001 0.000 1.015 93 E HN 0.673 nan 8.360 nan 0.000 0.417 94 E N 0.460 120.663 120.200 0.005 0.000 2.456 94 E HA 0.246 4.596 4.350 0.002 0.000 0.276 94 E C -1.222 175.408 176.600 0.051 0.000 0.981 94 E CA -0.900 55.517 56.400 0.029 0.000 0.814 94 E CB 1.462 31.191 29.700 0.048 0.000 1.382 94 E HN 0.481 nan 8.360 nan 0.000 0.459 95 S N -0.187 115.545 115.700 0.053 0.000 2.549 95 S HA 0.107 4.578 4.470 0.002 0.000 0.279 95 S C 0.480 175.140 174.600 0.100 0.000 1.321 95 S CA -0.929 57.305 58.200 0.058 0.000 1.054 95 S CB 0.596 63.819 63.200 0.039 0.000 0.899 95 S HN 0.662 nan 8.310 nan 0.000 0.497 96 c N 4.864 123.531 118.600 0.112 0.000 2.538 96 c HA 0.173 4.744 4.570 0.002 0.000 0.408 96 c C 0.799 174.979 174.090 0.150 0.000 1.421 96 c CA -0.006 56.432 56.329 0.181 0.000 1.642 96 c CB -1.633 40.972 42.510 0.158 0.000 2.553 96 c HN 0.935 nan 8.230 nan 0.000 0.604 97 M N 6.316 126.007 119.600 0.153 0.000 2.875 97 M HA 0.127 4.608 4.480 0.002 0.000 0.403 97 M C -0.459 175.679 176.300 -0.271 0.000 1.304 97 M CA -0.355 54.862 55.300 -0.138 0.000 0.854 97 M CB 0.054 32.453 32.600 -0.335 0.000 1.415 97 M HN 0.812 nan 8.290 nan 0.000 0.505 98 Y N 2.839 123.145 120.300 0.010 0.000 2.729 98 Y HA 0.039 4.590 4.550 0.002 0.000 0.331 98 Y C -0.067 175.824 175.900 -0.016 0.000 1.208 98 Y CA 0.688 58.841 58.100 0.087 0.000 1.521 98 Y CB 0.250 38.860 38.460 0.251 0.000 1.233 98 Y HN 0.333 nan 8.280 nan 0.000 0.539 99 N N 7.943 126.129 118.700 -0.857 0.000 2.417 99 N HA 0.258 4.998 4.740 0.002 0.000 0.274 99 N C -2.427 172.531 175.510 -0.919 0.000 0.987 99 N CA -2.007 50.624 53.050 -0.699 0.000 0.912 99 N CB 2.277 40.530 38.487 -0.390 0.000 1.177 99 N HN 0.366 nan 8.380 nan 0.000 0.490 100 P HA -0.086 nan 4.420 nan 0.000 0.215 100 P C 1.167 178.375 177.300 -0.153 0.000 1.153 100 P CA 1.512 64.440 63.100 -0.287 0.000 0.853 100 P CB 0.246 31.903 31.700 -0.072 0.000 0.788 101 T N -0.845 113.621 114.554 -0.147 0.000 2.653 101 T HA -0.164 4.187 4.350 0.002 0.000 0.268 101 T C 1.770 176.430 174.700 -0.066 0.000 1.035 101 T CA 1.938 63.987 62.100 -0.085 0.000 1.154 101 T CB -1.322 67.495 68.868 -0.085 0.000 0.862 101 T HN 0.226 nan 8.240 nan 0.000 0.441 102 G N 1.277 110.017 108.800 -0.100 0.000 3.279 102 G HA2 0.128 4.089 3.960 0.002 0.000 0.230 102 G HA3 0.128 4.089 3.960 0.002 0.000 0.230 102 G C 0.249 175.161 174.900 0.020 0.000 1.230 102 G CA -0.397 44.679 45.100 -0.039 0.000 0.891 102 G HN 0.428 nan 8.290 nan 0.000 0.518 103 K N 0.022 120.445 120.400 0.038 0.000 2.436 103 K HA 0.385 4.706 4.320 0.002 0.000 0.275 103 K C 0.854 177.512 176.600 0.097 0.000 0.999 103 K CA 0.463 56.836 56.287 0.143 0.000 0.980 103 K CB 0.724 33.328 32.500 0.174 0.000 0.919 103 K HN 0.007 nan 8.250 nan 0.000 0.484 104 A N 2.585 125.468 122.820 0.106 0.000 2.530 104 A HA 0.478 4.799 4.320 0.002 0.000 0.214 104 A C -0.446 177.172 177.584 0.057 0.000 1.352 104 A CA 0.430 52.508 52.037 0.069 0.000 1.035 104 A CB 0.612 19.651 19.000 0.063 0.000 1.296 104 A HN 0.758 nan 8.150 nan 0.000 0.563 105 A N -0.262 122.599 122.820 0.068 0.000 2.586 105 A HA 0.686 5.007 4.320 0.002 0.000 0.291 105 A C -1.266 176.345 177.584 0.045 0.000 1.062 105 A CA -0.620 51.446 52.037 0.048 0.000 0.666 105 A CB 0.959 19.986 19.000 0.047 0.000 1.281 105 A HN 0.102 nan 8.150 nan 0.000 0.421 106 K N -0.780 119.635 120.400 0.026 0.000 2.409 106 K HA 0.765 5.086 4.320 0.002 0.000 0.252 106 K C -1.417 175.188 176.600 0.008 0.000 1.036 106 K CA -0.603 55.689 56.287 0.009 0.000 0.871 106 K CB 2.163 34.663 32.500 -0.001 0.000 1.374 106 K HN 0.914 nan 8.250 nan 0.000 0.459 107 C N 0.502 119.800 119.300 -0.002 0.000 2.686 107 C HA 0.495 4.956 4.460 0.002 0.000 0.318 107 C C -0.662 174.321 174.990 -0.013 0.000 1.160 107 C CA -0.528 58.490 59.018 -0.001 0.000 1.396 107 C CB 0.861 28.622 27.740 0.034 0.000 1.924 107 C HN 0.927 nan 8.230 nan 0.000 0.471 108 R N 3.212 123.699 120.500 -0.023 0.000 2.767 108 R HA 0.530 4.871 4.340 0.002 0.000 0.377 108 R C 0.547 176.818 176.300 -0.048 0.000 1.151 108 R CA 0.569 56.651 56.100 -0.030 0.000 1.046 108 R CB 0.758 31.042 30.300 -0.027 0.000 1.404 108 R HN 1.263 nan 8.270 nan 0.000 0.580 109 G N 0.645 109.421 108.800 -0.040 0.000 2.343 109 G HA2 -0.099 3.862 3.960 0.002 0.000 0.562 109 G HA3 -0.099 3.862 3.960 0.002 0.000 0.562 109 G C -1.725 173.135 174.900 -0.068 0.000 1.269 109 G CA -0.761 44.289 45.100 -0.084 0.000 1.011 109 G HN 0.206 nan 8.290 nan 0.000 0.498 110 Y N -1.612 118.579 120.300 -0.182 0.000 2.638 110 Y HA 0.930 5.474 4.550 -0.010 0.000 0.335 110 Y C -0.693 174.985 175.900 -0.369 0.000 1.155 110 Y CA -1.714 56.189 58.100 -0.328 0.000 1.046 110 Y CB 1.272 39.631 38.460 -0.169 0.000 1.303 110 Y HN 0.715 nan 8.280 nan 0.000 0.460 111 R N 1.495 121.756 120.500 -0.397 0.000 2.686 111 R HA 0.421 4.762 4.340 0.002 0.000 0.283 111 R C -1.477 174.606 176.300 -0.362 0.000 0.978 111 R CA -0.931 54.870 56.100 -0.499 0.000 0.897 111 R CB 2.332 32.132 30.300 -0.832 0.000 1.192 111 R HN 0.986 nan 8.270 nan 0.000 0.457 112 E N 2.431 122.580 120.200 -0.085 0.000 2.179 112 E HA 0.418 4.769 4.350 0.002 0.000 0.275 112 E C -0.074 176.546 176.600 0.033 0.000 0.945 112 E CA -0.647 55.757 56.400 0.007 0.000 0.792 112 E CB 2.151 31.901 29.700 0.083 0.000 1.125 112 E HN 0.348 nan 8.360 nan 0.000 0.397 113 I N 3.768 124.385 120.570 0.077 0.000 2.474 113 I HA 0.136 4.307 4.170 0.002 0.000 0.287 113 I C -2.041 174.112 176.117 0.060 0.000 1.048 113 I CA -2.082 59.279 61.300 0.103 0.000 1.383 113 I CB 0.428 38.497 38.000 0.115 0.000 1.412 113 I HN 0.205 nan 8.210 nan 0.000 0.531 114 P HA -0.116 nan 4.420 nan 0.000 0.261 114 P C -0.333 176.988 177.300 0.034 0.000 1.165 114 P CA 0.227 63.352 63.100 0.042 0.000 0.759 114 P CB 0.291 32.017 31.700 0.044 0.000 0.772 115 E N 2.930 123.145 120.200 0.026 0.000 2.480 115 E HA 0.105 4.456 4.350 0.002 0.000 0.258 115 E C 1.135 177.750 176.600 0.024 0.000 0.984 115 E CA 0.723 57.135 56.400 0.020 0.000 0.930 115 E CB -0.454 29.256 29.700 0.015 0.000 0.936 115 E HN 0.766 nan 8.360 nan 0.000 0.466 116 G N 4.295 113.108 108.800 0.023 0.000 2.203 116 G HA2 -0.309 3.652 3.960 0.002 0.000 0.263 116 G HA3 -0.309 3.652 3.960 0.002 0.000 0.263 116 G C 0.062 174.991 174.900 0.049 0.000 1.012 116 G CA 0.445 45.566 45.100 0.034 0.000 0.749 116 G HN 0.602 nan 8.290 nan 0.000 0.512 117 N N 0.434 119.163 118.700 0.049 0.000 2.609 117 N HA 0.309 5.050 4.740 0.002 0.000 0.234 117 N C 1.174 176.738 175.510 0.091 0.000 1.001 117 N CA -0.204 52.884 53.050 0.063 0.000 0.926 117 N CB 0.648 39.167 38.487 0.053 0.000 1.130 117 N HN 0.494 nan 8.380 nan 0.000 0.510 118 E N 2.118 122.400 120.200 0.137 0.000 2.106 118 E HA -0.200 4.151 4.350 0.002 0.000 0.192 118 E C 1.973 178.711 176.600 0.230 0.000 0.984 118 E CA 1.513 58.073 56.400 0.267 0.000 0.806 118 E CB 0.270 30.183 29.700 0.354 0.000 0.750 118 E HN 0.685 nan 8.360 nan 0.000 0.458 119 K N 0.952 121.420 120.400 0.112 0.000 2.009 119 K HA -0.054 4.267 4.320 0.002 0.000 0.210 119 K C 2.156 178.797 176.600 0.068 0.000 1.049 119 K CA 1.489 57.808 56.287 0.054 0.000 0.929 119 K CB -1.220 31.297 32.500 0.027 0.000 0.714 119 K HN 0.214 nan 8.250 nan 0.000 0.440 120 A N 0.620 123.485 122.820 0.075 0.000 1.908 120 A HA 0.023 4.344 4.320 0.002 0.000 0.218 120 A C 2.405 180.045 177.584 0.093 0.000 1.181 120 A CA 1.818 53.900 52.037 0.074 0.000 0.627 120 A CB -0.467 18.575 19.000 0.070 0.000 0.818 120 A HN 0.620 nan 8.150 nan 0.000 0.445 121 L N 0.068 121.357 121.223 0.110 0.000 2.083 121 L HA -0.135 4.206 4.340 0.002 0.000 0.209 121 L C 2.242 179.234 176.870 0.203 0.000 1.083 121 L CA 2.619 57.510 54.840 0.086 0.000 0.752 121 L CB -0.576 41.441 42.059 -0.070 0.000 0.899 121 L HN 0.486 nan 8.230 nan 0.000 0.433 122 K N -0.491 120.086 120.400 0.295 0.000 2.026 122 K HA -0.231 4.090 4.320 0.002 0.000 0.208 122 K C 2.307 178.946 176.600 0.065 0.000 1.048 122 K CA 1.946 58.291 56.287 0.096 0.000 0.929 122 K CB -0.088 32.248 32.500 -0.272 0.000 0.713 122 K HN 0.350 nan 8.250 nan 0.000 0.439 123 R N 0.654 121.187 120.500 0.055 0.000 2.091 123 R HA -0.060 4.281 4.340 0.002 0.000 0.238 123 R C 2.421 178.760 176.300 0.066 0.000 1.136 123 R CA 1.879 58.016 56.100 0.062 0.000 0.959 123 R CB -1.665 28.662 30.300 0.044 0.000 0.856 123 R HN 0.531 nan 8.270 nan 0.000 0.437 124 A N 0.459 123.312 122.820 0.054 0.000 1.873 124 A HA -0.070 4.251 4.320 0.002 0.000 0.218 124 A C 2.601 180.160 177.584 -0.042 0.000 1.193 124 A CA 2.002 54.021 52.037 -0.030 0.000 0.629 124 A CB -0.694 18.317 19.000 0.019 0.000 0.826 124 A HN 0.401 nan 8.150 nan 0.000 0.447 125 V N -0.273 119.707 119.914 0.110 0.000 2.407 125 V HA -0.226 3.895 4.120 0.002 0.000 0.248 125 V C 3.005 179.291 176.094 0.320 0.000 1.055 125 V CA 1.931 64.364 62.300 0.222 0.000 1.049 125 V CB -1.265 30.829 31.823 0.452 0.000 0.662 125 V HN 0.638 nan 8.190 nan 0.000 0.455 126 A N 0.130 123.142 122.820 0.321 0.000 1.898 126 A HA -0.137 4.184 4.320 0.002 0.000 0.216 126 A C 2.471 180.146 177.584 0.153 0.000 1.181 126 A CA 2.292 54.489 52.037 0.267 0.000 0.620 126 A CB -0.504 18.654 19.000 0.263 0.000 0.819 126 A HN 0.515 nan 8.150 nan 0.000 0.442 127 R N -1.117 119.426 120.500 0.071 0.000 2.105 127 R HA 0.340 4.681 4.340 0.002 0.000 0.214 127 R C 2.105 178.371 176.300 -0.057 0.000 1.091 127 R CA 1.283 57.390 56.100 0.012 0.000 1.007 127 R CB -1.213 29.084 30.300 -0.004 0.000 0.912 127 R HN 0.356 nan 8.270 nan 0.000 0.450 128 V N -0.764 119.041 119.914 -0.183 0.000 2.500 128 V HA 0.429 4.550 4.120 0.002 0.000 0.243 128 V C 1.563 177.476 176.094 -0.301 0.000 1.039 128 V CA 1.243 63.340 62.300 -0.339 0.000 1.053 128 V CB -0.047 31.261 31.823 -0.858 0.000 0.695 128 V HN 1.086 nan 8.190 nan 0.000 0.463 129 G N -0.413 108.191 108.800 -0.327 0.000 2.306 129 G HA2 -0.031 3.930 3.960 0.002 0.000 0.262 129 G HA3 -0.031 3.930 3.960 0.002 0.000 0.262 129 G C -3.145 171.456 174.900 -0.499 0.000 1.263 129 G CA -0.742 43.934 45.100 -0.707 0.000 1.088 129 G HN 0.151 nan 8.290 nan 0.000 0.489 130 P HA 0.408 nan 4.420 nan 0.000 0.264 130 P C -0.240 177.035 177.300 -0.041 0.000 1.183 130 P CA -0.017 62.998 63.100 -0.143 0.000 0.763 130 P CB 1.052 32.709 31.700 -0.072 0.000 0.807 131 V N 3.169 123.099 119.914 0.026 0.000 2.680 131 V HA 0.279 4.400 4.120 0.002 0.000 0.309 131 V C 0.100 176.242 176.094 0.079 0.000 1.052 131 V CA -0.524 61.827 62.300 0.085 0.000 0.908 131 V CB 2.181 34.045 31.823 0.068 0.000 1.001 131 V HN 0.403 nan 8.190 nan 0.000 0.431 132 S N 3.081 118.865 115.700 0.141 0.000 2.528 132 S HA 0.620 5.091 4.470 0.002 0.000 0.277 132 S C -0.203 174.407 174.600 0.016 0.000 1.297 132 S CA -0.480 57.772 58.200 0.087 0.000 1.052 132 S CB 1.163 64.460 63.200 0.160 0.000 0.917 132 S HN 0.863 nan 8.310 nan 0.000 0.492 133 V N -0.424 119.457 119.914 -0.055 0.000 3.078 133 V HA 1.016 5.137 4.120 0.002 0.000 0.311 133 V C -0.497 175.528 176.094 -0.114 0.000 1.138 133 V CA -1.339 60.903 62.300 -0.098 0.000 1.007 133 V CB 1.513 33.238 31.823 -0.163 0.000 1.045 133 V HN 0.910 nan 8.190 nan 0.000 0.432 134 A N 3.638 126.396 122.820 -0.103 0.000 2.350 134 A HA 1.005 5.326 4.320 0.002 0.000 0.324 134 A C -0.477 177.049 177.584 -0.097 0.000 1.118 134 A CA -0.640 51.338 52.037 -0.098 0.000 0.783 134 A CB 1.144 20.103 19.000 -0.068 0.000 1.236 134 A HN 1.789 nan 8.150 nan 0.000 0.457 135 I N -1.824 118.682 120.570 -0.107 0.000 3.264 135 I HA 0.642 4.813 4.170 0.002 0.000 0.315 135 I C -1.184 174.858 176.117 -0.126 0.000 1.154 135 I CA -1.006 60.228 61.300 -0.109 0.000 0.962 135 I CB 2.204 40.120 38.000 -0.139 0.000 1.265 135 I HN 0.437 nan 8.210 nan 0.000 0.463 136 D N 2.254 122.572 120.400 -0.137 0.000 2.456 136 D HA 0.545 5.186 4.640 0.002 0.000 0.219 136 D C 0.257 176.372 176.300 -0.308 0.000 1.126 136 D CA -0.326 53.585 54.000 -0.148 0.000 0.890 136 D CB 1.442 42.202 40.800 -0.068 0.000 1.025 136 D HN 0.727 nan 8.370 nan 0.000 0.511 137 A N 2.804 125.372 122.820 -0.420 0.000 2.462 137 A HA 0.125 4.445 4.320 0.002 0.000 0.261 137 A C 1.533 178.932 177.584 -0.309 0.000 1.323 137 A CA 0.040 51.622 52.037 -0.759 0.000 0.913 137 A CB -0.319 18.100 19.000 -0.968 0.000 1.028 137 A HN 0.470 nan 8.150 nan 0.000 0.511 138 S N -0.546 115.061 115.700 -0.155 0.000 2.607 138 S HA 0.244 4.715 4.470 0.002 0.000 0.224 138 S C 0.451 175.066 174.600 0.026 0.000 0.969 138 S CA -0.084 58.086 58.200 -0.050 0.000 0.927 138 S CB -0.566 62.612 63.200 -0.038 0.000 0.772 138 S HN 0.426 nan 8.310 nan 0.000 0.533 139 L N 1.219 122.492 121.223 0.083 0.000 2.343 139 L HA 0.348 4.688 4.340 0.002 0.000 0.275 139 L C 1.441 178.462 176.870 0.251 0.000 1.056 139 L CA -0.667 54.279 54.840 0.177 0.000 0.804 139 L CB 1.044 43.250 42.059 0.245 0.000 1.203 139 L HN 0.063 nan 8.230 nan 0.000 0.440 140 T N -1.258 113.437 114.554 0.236 0.000 2.867 140 T HA -0.140 4.211 4.350 0.002 0.000 0.268 140 T C 1.873 176.810 174.700 0.395 0.000 1.057 140 T CA 1.569 63.837 62.100 0.280 0.000 1.136 140 T CB -0.082 68.966 68.868 0.301 0.000 0.874 140 T HN 0.812 nan 8.240 nan 0.000 0.466 141 S N 1.568 117.516 115.700 0.413 0.000 2.383 141 S HA -0.117 4.354 4.470 0.002 0.000 0.229 141 S C 1.755 176.756 174.600 0.668 0.000 1.030 141 S CA 0.798 59.296 58.200 0.497 0.000 1.002 141 S CB -0.848 62.610 63.200 0.430 0.000 0.829 141 S HN 0.497 nan 8.310 nan 0.000 0.467 142 F N 2.327 122.553 119.950 0.461 0.000 2.163 142 F HA 0.032 4.559 4.527 0.000 0.000 0.297 142 F C 2.801 178.867 175.800 0.444 0.000 1.094 142 F CA 1.496 59.637 58.000 0.234 0.000 1.290 142 F CB -0.539 38.446 39.000 -0.024 0.000 1.017 142 F HN 0.189 nan 8.300 nan 0.000 0.483 143 Q N -0.722 119.398 119.800 0.533 0.000 2.248 143 Q HA -0.221 4.120 4.340 0.002 0.000 0.208 143 Q C 0.553 176.517 176.000 -0.060 0.000 0.984 143 Q CA 1.647 57.588 55.803 0.229 0.000 0.875 143 Q CB -0.196 28.368 28.738 -0.289 0.000 0.910 143 Q HN 0.479 nan 8.270 nan 0.000 0.433 144 F N -1.024 119.125 119.950 0.331 0.000 2.764 144 F HA 0.187 4.715 4.527 0.002 0.000 0.310 144 F C -0.343 175.430 175.800 -0.044 0.000 1.124 144 F CA -1.060 57.010 58.000 0.116 0.000 1.252 144 F CB -0.082 38.975 39.000 0.095 0.000 1.010 144 F HN 0.011 nan 8.300 nan 0.000 0.518 145 Y N 0.554 120.779 120.300 -0.125 0.000 2.811 145 Y HA 0.093 4.645 4.550 0.003 0.000 0.334 145 Y C 1.303 176.961 175.900 -0.403 0.000 1.247 145 Y CA 0.604 58.559 58.100 -0.241 0.000 1.526 145 Y CB 1.015 39.228 38.460 -0.411 0.000 1.284 145 Y HN 0.083 nan 8.280 nan 0.000 0.586 146 S N 3.735 118.889 115.700 -0.909 0.000 2.731 146 S HA 0.266 4.737 4.470 0.002 0.000 0.244 146 S C -0.825 173.264 174.600 -0.852 0.000 1.084 146 S CA 0.308 58.094 58.200 -0.691 0.000 0.877 146 S CB 0.010 62.995 63.200 -0.358 0.000 0.798 146 S HN 0.757 nan 8.310 nan 0.000 0.496 147 K N -0.881 118.892 120.400 -1.045 0.000 2.610 147 K HA 0.569 4.890 4.320 0.002 0.000 0.278 147 K C -0.314 176.063 176.600 -0.371 0.000 0.964 147 K CA -0.502 55.423 56.287 -0.603 0.000 0.859 147 K CB 0.743 33.080 32.500 -0.272 0.000 1.434 147 K HN 0.446 nan 8.250 nan 0.000 0.410 148 G N -0.018 108.752 108.800 -0.051 0.000 2.498 148 G HA2 -0.019 3.942 3.960 0.002 0.000 0.651 148 G HA3 -0.019 3.942 3.960 0.002 0.000 0.651 148 G C -1.481 173.561 174.900 0.236 0.000 1.284 148 G CA -0.577 44.559 45.100 0.061 0.000 0.950 148 G HN 0.592 nan 8.290 nan 0.000 0.511 149 V N 1.261 121.276 119.914 0.170 0.000 2.389 149 V HA 0.400 4.521 4.120 0.002 0.000 0.264 149 V C 0.348 176.627 176.094 0.309 0.000 1.049 149 V CA -0.282 62.141 62.300 0.205 0.000 0.932 149 V CB 0.761 32.668 31.823 0.140 0.000 1.011 149 V HN 0.778 nan 8.190 nan 0.000 0.475 150 Y N 6.477 126.936 120.300 0.264 0.000 2.442 150 Y HA 0.396 4.947 4.550 0.002 0.000 0.330 150 Y C -0.647 175.455 175.900 0.336 0.000 1.129 150 Y CA -0.045 58.226 58.100 0.284 0.000 1.365 150 Y CB 0.369 38.932 38.460 0.172 0.000 1.233 150 Y HN 0.632 nan 8.280 nan 0.000 0.529 151 Y N 6.016 126.078 120.300 -0.397 0.000 2.299 151 Y HA 0.294 4.845 4.550 0.001 0.000 0.318 151 Y C -2.101 173.593 175.900 -0.344 0.000 1.205 151 Y CA -1.253 56.723 58.100 -0.207 0.000 1.106 151 Y CB 0.940 39.384 38.460 -0.027 0.000 1.246 151 Y HN 0.680 nan 8.280 nan 0.000 0.415 152 D N 4.249 124.147 120.400 -0.837 0.000 2.696 152 D HA 0.309 4.950 4.640 0.002 0.000 0.251 152 D C 0.627 176.582 176.300 -0.575 0.000 1.188 152 D CA 0.610 54.263 54.000 -0.577 0.000 0.876 152 D CB 2.010 42.651 40.800 -0.265 0.000 1.334 152 D HN 0.884 nan 8.370 nan 0.000 0.540 153 E N 1.244 121.161 120.200 -0.472 0.000 2.333 153 E HA -0.093 4.258 4.350 0.002 0.000 0.198 153 E C 1.413 177.942 176.600 -0.119 0.000 1.007 153 E CA 1.225 57.463 56.400 -0.271 0.000 0.845 153 E CB -0.268 29.365 29.700 -0.111 0.000 0.766 153 E HN 0.381 nan 8.360 nan 0.000 0.507 154 S N -0.914 114.733 115.700 -0.088 0.000 2.603 154 S HA 0.092 4.563 4.470 0.002 0.000 0.220 154 S C 0.892 175.491 174.600 -0.001 0.000 0.967 154 S CA -0.196 57.991 58.200 -0.023 0.000 0.920 154 S CB -0.613 62.589 63.200 0.005 0.000 0.773 154 S HN 0.665 nan 8.310 nan 0.000 0.529 155 c N 4.154 122.748 118.600 -0.010 0.000 2.619 155 c HA 0.236 4.807 4.570 0.002 0.000 0.389 155 c C 0.632 174.734 174.090 0.020 0.000 1.314 155 c CA -0.875 55.473 56.329 0.032 0.000 1.678 155 c CB -1.530 41.026 42.510 0.076 0.000 2.398 155 c HN 0.363 nan 8.230 nan 0.000 0.582 156 N N 3.009 121.719 118.700 0.015 0.000 2.411 156 N HA 0.053 4.794 4.740 0.002 0.000 0.259 156 N C 1.016 176.533 175.510 0.013 0.000 1.103 156 N CA 0.453 53.511 53.050 0.012 0.000 0.954 156 N CB 1.245 39.736 38.487 0.006 0.000 1.085 156 N HN 0.725 nan 8.380 nan 0.000 0.485 157 S N 2.615 118.329 115.700 0.022 0.000 2.419 157 S HA -0.117 4.354 4.470 0.002 0.000 0.235 157 S C 0.549 175.155 174.600 0.010 0.000 1.019 157 S CA 1.219 59.434 58.200 0.024 0.000 0.982 157 S CB 0.008 63.230 63.200 0.036 0.000 0.789 157 S HN 0.598 nan 8.310 nan 0.000 0.490 158 D N 0.678 121.082 120.400 0.007 0.000 2.339 158 D HA 0.104 4.745 4.640 0.002 0.000 0.217 158 D C 0.526 176.821 176.300 -0.007 0.000 1.050 158 D CA 0.126 54.126 54.000 -0.000 0.000 0.856 158 D CB -0.340 40.462 40.800 0.002 0.000 0.922 158 D HN 0.458 nan 8.370 nan 0.000 0.518 159 N N 1.134 119.828 118.700 -0.010 0.000 2.839 159 N HA 0.107 4.848 4.740 0.002 0.000 0.314 159 N C -0.485 175.007 175.510 -0.029 0.000 1.449 159 N CA -0.191 52.848 53.050 -0.018 0.000 1.050 159 N CB 0.281 38.758 38.487 -0.016 0.000 1.364 159 N HN 0.017 nan 8.380 nan 0.000 0.512 160 L N 2.224 123.430 121.223 -0.028 0.000 2.513 160 L HA 0.028 4.369 4.340 0.002 0.000 0.272 160 L C 0.586 177.438 176.870 -0.030 0.000 1.187 160 L CA 0.129 54.948 54.840 -0.035 0.000 0.895 160 L CB 0.232 42.271 42.059 -0.033 0.000 1.147 160 L HN 0.512 nan 8.230 nan 0.000 0.483 161 N N -0.251 118.432 118.700 -0.029 0.000 2.039 161 N HA 0.089 4.830 4.740 0.002 0.000 0.228 161 N C -0.366 175.177 175.510 0.055 0.000 1.369 161 N CA -0.459 52.587 53.050 -0.006 0.000 0.806 161 N CB 0.267 38.736 38.487 -0.031 0.000 1.190 161 N HN 0.508 nan 8.380 nan 0.000 0.506 162 H N 0.500 119.501 119.070 -0.114 0.000 2.961 162 H HA 0.820 5.379 4.556 0.004 0.000 0.371 162 H C -1.602 173.649 175.328 -0.128 0.000 1.190 162 H CA -0.987 54.980 56.048 -0.134 0.000 1.138 162 H CB 2.011 31.618 29.762 -0.258 0.000 1.816 162 H HN 0.227 nan 8.280 nan 0.000 0.551 163 A N 3.700 126.320 122.820 -0.334 0.000 2.291 163 A HA 0.661 4.981 4.320 0.002 0.000 0.311 163 A C -0.733 176.541 177.584 -0.518 0.000 1.224 163 A CA -0.110 51.744 52.037 -0.305 0.000 0.821 163 A CB 0.094 19.027 19.000 -0.111 0.000 1.172 163 A HN 0.599 nan 8.150 nan 0.000 0.494 164 V N 0.582 120.265 119.914 -0.386 0.000 3.164 164 V HA 0.744 4.864 4.120 0.002 0.000 0.313 164 V C -0.428 175.561 176.094 -0.176 0.000 1.188 164 V CA -1.089 61.000 62.300 -0.351 0.000 1.058 164 V CB 1.788 33.409 31.823 -0.337 0.000 1.110 164 V HN 0.780 nan 8.190 nan 0.000 0.453 165 L N 1.615 122.765 121.223 -0.122 0.000 2.325 165 L HA 0.788 5.129 4.340 0.002 0.000 0.281 165 L C 0.151 177.038 176.870 0.029 0.000 1.004 165 L CA -0.741 54.081 54.840 -0.029 0.000 0.823 165 L CB 1.460 43.520 42.059 0.001 0.000 1.236 165 L HN 1.057 nan 8.230 nan 0.000 0.415 166 A N 4.423 127.266 122.820 0.039 0.000 2.310 166 A HA 0.403 4.724 4.320 0.002 0.000 0.300 166 A C 0.589 178.284 177.584 0.186 0.000 1.269 166 A CA -0.398 51.704 52.037 0.108 0.000 0.909 166 A CB 0.410 19.414 19.000 0.006 0.000 1.144 166 A HN 0.695 nan 8.150 nan 0.000 0.540 167 V N 0.835 120.908 119.914 0.265 0.000 3.483 167 V HA 0.646 4.767 4.120 0.002 0.000 0.301 167 V C 0.646 176.969 176.094 0.382 0.000 1.389 167 V CA 0.536 63.021 62.300 0.309 0.000 1.101 167 V CB -0.975 31.037 31.823 0.315 0.000 0.971 167 V HN 1.561 nan 8.190 nan 0.000 0.434 168 G N -0.086 108.940 108.800 0.377 0.000 2.333 168 G HA2 0.499 4.460 3.960 0.002 0.000 0.288 168 G HA3 0.499 4.460 3.960 0.002 0.000 0.288 168 G C -1.458 173.673 174.900 0.386 0.000 1.286 168 G CA -0.056 45.200 45.100 0.260 0.000 0.865 168 G HN 1.230 nan 8.290 nan 0.000 0.506 169 Y N -2.672 117.673 120.300 0.076 0.000 2.741 169 Y HA 0.832 5.382 4.550 -0.001 0.000 0.339 169 Y C 0.217 175.948 175.900 -0.282 0.000 1.226 169 Y CA -0.285 57.749 58.100 -0.109 0.000 1.072 169 Y CB 0.943 39.261 38.460 -0.238 0.000 1.331 169 Y HN 2.160 nan 8.280 nan 0.000 0.453 170 G N 0.460 109.024 108.800 -0.394 0.000 2.356 170 G HA2 0.481 4.442 3.960 0.002 0.000 0.281 170 G HA3 0.481 4.442 3.960 0.002 0.000 0.281 170 G C -2.278 172.255 174.900 -0.612 0.000 1.246 170 G CA -0.598 44.251 45.100 -0.418 0.000 0.889 170 G HN 0.810 nan 8.290 nan 0.000 0.486 171 I N 0.314 120.736 120.570 -0.246 0.000 2.689 171 I HA 0.627 4.797 4.170 0.002 0.000 0.299 171 I C -0.628 175.614 176.117 0.209 0.000 1.059 171 I CA -0.670 60.610 61.300 -0.032 0.000 1.055 171 I CB 2.494 40.476 38.000 -0.029 0.000 1.243 171 I HN 0.537 nan 8.210 nan 0.000 0.425 172 Q N 5.001 124.950 119.800 0.248 0.000 2.275 172 Q HA 0.299 4.640 4.340 0.002 0.000 0.258 172 Q C -1.100 174.948 176.000 0.080 0.000 0.960 172 Q CA -0.656 55.238 55.803 0.151 0.000 0.801 172 Q CB 1.409 30.194 28.738 0.080 0.000 1.302 172 Q HN 0.586 nan 8.270 nan 0.000 0.433 173 K N 2.568 122.995 120.400 0.044 0.000 3.035 173 K HA -0.289 4.032 4.320 0.002 0.000 0.262 173 K C 0.544 177.157 176.600 0.020 0.000 1.024 173 K CA 0.805 57.106 56.287 0.023 0.000 0.748 173 K CB -1.718 30.792 32.500 0.016 0.000 1.247 173 K HN 1.143 nan 8.250 nan 0.000 0.482 174 G N -0.431 108.382 108.800 0.021 0.000 2.176 174 G HA2 -0.280 3.680 3.960 0.002 0.000 0.253 174 G HA3 -0.280 3.680 3.960 0.002 0.000 0.253 174 G C -0.369 174.536 174.900 0.007 0.000 0.979 174 G CA 0.144 45.248 45.100 0.007 0.000 0.641 174 G HN 0.384 nan 8.290 nan 0.000 0.530 175 N N 1.071 119.794 118.700 0.039 0.000 2.446 175 N HA 0.331 5.072 4.740 0.002 0.000 0.265 175 N C 0.007 175.573 175.510 0.094 0.000 0.975 175 N CA -0.368 52.710 53.050 0.047 0.000 0.928 175 N CB 1.343 39.870 38.487 0.066 0.000 1.160 175 N HN 0.355 nan 8.380 nan 0.000 0.495 176 K N 2.119 122.517 120.400 -0.004 0.000 2.355 176 K HA 0.108 4.429 4.320 0.002 0.000 0.270 176 K C 0.177 176.752 176.600 -0.042 0.000 1.003 176 K CA 0.093 56.319 56.287 -0.103 0.000 0.957 176 K CB 0.407 32.803 32.500 -0.175 0.000 0.939 176 K HN 0.670 nan 8.250 nan 0.000 0.482 177 H N -0.484 118.505 119.070 -0.134 0.000 3.037 177 H HA 0.211 4.767 4.556 0.001 0.000 0.336 177 H C -1.640 173.626 175.328 -0.102 0.000 1.323 177 H CA -1.091 54.911 56.048 -0.077 0.000 1.159 177 H CB 0.279 30.080 29.762 0.065 0.000 1.882 177 H HN 0.561 nan 8.280 nan 0.000 0.535 178 W N 1.642 123.118 121.300 0.293 0.000 2.417 178 W HA 0.544 5.205 4.660 0.002 0.000 0.317 178 W C 0.160 176.870 176.519 0.319 0.000 1.121 178 W CA -0.856 56.645 57.345 0.260 0.000 1.208 178 W CB 1.204 30.775 29.460 0.186 0.000 1.253 178 W HN 0.318 nan 8.180 nan 0.000 0.533 179 I N 5.648 126.545 120.570 0.545 0.000 2.301 179 I HA 0.159 4.329 4.170 0.002 0.000 0.292 179 I C -0.169 176.168 176.117 0.367 0.000 1.046 179 I CA -0.529 61.014 61.300 0.405 0.000 1.282 179 I CB 0.022 38.203 38.000 0.301 0.000 1.409 179 I HN 0.121 nan 8.210 nan 0.000 0.484 180 I N 6.466 127.221 120.570 0.308 0.000 2.460 180 I HA 0.351 4.522 4.170 0.002 0.000 0.298 180 I C 0.053 176.273 176.117 0.172 0.000 0.989 180 I CA -0.722 60.697 61.300 0.200 0.000 1.173 180 I CB 1.665 39.733 38.000 0.112 0.000 1.338 180 I HN 0.552 nan 8.210 nan 0.000 0.456 181 K N 4.435 124.838 120.400 0.005 0.000 2.307 181 K HA 0.336 4.657 4.320 0.002 0.000 0.263 181 K C -0.576 175.819 176.600 -0.342 0.000 0.973 181 K CA -0.512 55.587 56.287 -0.312 0.000 0.846 181 K CB 1.230 33.602 32.500 -0.213 0.000 1.100 181 K HN 0.504 nan 8.250 nan 0.000 0.438 182 N N 0.503 118.945 118.700 -0.430 0.000 2.478 182 N HA 0.259 5.000 4.740 0.002 0.000 0.275 182 N C -0.347 174.843 175.510 -0.534 0.000 1.221 182 N CA -0.438 52.270 53.050 -0.569 0.000 0.979 182 N CB 1.627 39.610 38.487 -0.840 0.000 1.202 182 N HN 0.501 nan 8.380 nan 0.000 0.564 183 S N -0.101 115.203 115.700 -0.661 0.000 2.602 183 S HA 0.180 4.651 4.470 0.002 0.000 0.240 183 S C -0.035 174.382 174.600 -0.304 0.000 0.992 183 S CA -0.430 57.431 58.200 -0.566 0.000 0.971 183 S CB 0.041 62.825 63.200 -0.693 0.000 0.855 183 S HN 0.543 nan 8.310 nan 0.000 0.481 184 W N 2.896 123.963 121.300 -0.388 0.000 3.086 184 W HA 0.575 5.237 4.660 0.003 0.000 0.436 184 W C 1.118 177.546 176.519 -0.151 0.000 0.939 184 W CA -0.912 56.243 57.345 -0.316 0.000 2.108 184 W CB -1.271 27.910 29.460 -0.466 0.000 1.093 184 W HN 0.372 nan 8.180 nan 0.000 0.783 185 G N 1.707 110.525 108.800 0.030 0.000 2.814 185 G HA2 -0.300 3.661 3.960 0.002 0.000 0.677 185 G HA3 -0.300 3.661 3.960 0.002 0.000 0.677 185 G C 0.757 175.729 174.900 0.121 0.000 1.429 185 G CA -0.061 45.072 45.100 0.054 0.000 0.868 185 G HN 0.405 nan 8.290 nan 0.000 0.553 186 E N -0.366 119.899 120.200 0.109 0.000 2.502 186 E HA -0.017 4.334 4.350 0.002 0.000 0.194 186 E C 1.446 178.145 176.600 0.165 0.000 1.062 186 E CA 0.465 56.949 56.400 0.140 0.000 0.867 186 E CB 0.065 29.836 29.700 0.118 0.000 0.888 186 E HN 0.482 nan 8.360 nan 0.000 0.510 187 N N -0.006 118.799 118.700 0.175 0.000 2.461 187 N HA -0.040 4.701 4.740 0.002 0.000 0.188 187 N C -0.817 174.834 175.510 0.235 0.000 1.134 187 N CA 0.068 53.217 53.050 0.164 0.000 0.878 187 N CB 0.224 38.792 38.487 0.135 0.000 0.972 187 N HN 0.277 nan 8.380 nan 0.000 0.456 188 W N 0.214 121.569 121.300 0.092 0.000 2.781 188 W HA 0.479 5.140 4.660 0.002 0.000 0.345 188 W C 0.554 177.136 176.519 0.106 0.000 1.085 188 W CA 0.588 58.006 57.345 0.121 0.000 1.198 188 W CB 0.878 30.453 29.460 0.192 0.000 1.423 188 W HN 0.152 nan 8.180 nan 0.000 0.532 189 G N 3.169 111.393 108.800 -0.960 0.000 2.633 189 G HA2 -0.377 3.584 3.960 0.002 0.000 0.263 189 G HA3 -0.377 3.584 3.960 0.002 0.000 0.263 189 G C -0.266 174.545 174.900 -0.148 0.000 1.310 189 G CA 0.037 44.678 45.100 -0.764 0.000 0.914 189 G HN 0.924 nan 8.290 nan 0.000 0.569 190 N N 1.910 120.655 118.700 0.075 0.000 2.549 190 N HA 0.478 5.219 4.740 0.002 0.000 0.267 190 N C 1.252 176.869 175.510 0.178 0.000 1.182 190 N CA 1.707 54.816 53.050 0.099 0.000 1.019 190 N CB -0.643 37.939 38.487 0.158 0.000 1.380 190 N HN 1.860 nan 8.380 nan 0.000 0.505 191 K N 1.745 122.226 120.400 0.135 0.000 3.016 191 K HA -0.156 4.165 4.320 0.002 0.000 0.262 191 K C 1.196 177.956 176.600 0.267 0.000 1.043 191 K CA 1.922 58.317 56.287 0.180 0.000 0.761 191 K CB -2.445 30.152 32.500 0.162 0.000 1.230 191 K HN 1.378 nan 8.250 nan 0.000 0.485 192 G N -3.594 105.354 108.800 0.248 0.000 2.254 192 G HA2 -0.114 3.846 3.960 0.002 0.000 0.225 192 G HA3 -0.114 3.846 3.960 0.002 0.000 0.225 192 G C 0.356 175.284 174.900 0.046 0.000 1.003 192 G CA 0.437 45.637 45.100 0.167 0.000 0.622 192 G HN 1.324 nan 8.290 nan 0.000 0.507 193 Y N -0.033 120.373 120.300 0.176 0.000 2.568 193 Y HA 0.839 5.389 4.550 -0.001 0.000 0.327 193 Y C 0.532 176.484 175.900 0.088 0.000 1.163 193 Y CA -0.873 57.310 58.100 0.139 0.000 1.219 193 Y CB 1.516 40.035 38.460 0.097 0.000 1.308 193 Y HN 0.294 nan 8.280 nan 0.000 0.503 194 I N 1.583 122.230 120.570 0.128 0.000 2.692 194 I HA 0.371 4.542 4.170 0.002 0.000 0.293 194 I C -1.967 174.090 176.117 -0.100 0.000 1.200 194 I CA -0.770 60.337 61.300 -0.322 0.000 1.036 194 I CB 1.406 39.001 38.000 -0.675 0.000 1.258 194 I HN 0.436 nan 8.210 nan 0.000 0.421 195 L N 7.499 128.669 121.223 -0.087 0.000 2.264 195 L HA 0.501 4.842 4.340 0.002 0.000 0.289 195 L C -0.455 176.509 176.870 0.155 0.000 1.044 195 L CA -0.356 54.523 54.840 0.064 0.000 0.807 195 L CB 1.349 43.323 42.059 -0.141 0.000 1.192 195 L HN 0.554 nan 8.230 nan 0.000 0.425 196 M N 2.531 122.313 119.600 0.303 0.000 2.436 196 M HA 0.460 4.941 4.480 0.002 0.000 0.331 196 M C 0.288 176.854 176.300 0.444 0.000 1.135 196 M CA -0.613 54.925 55.300 0.396 0.000 0.987 196 M CB 2.067 34.898 32.600 0.384 0.000 1.687 196 M HN 0.671 nan 8.290 nan 0.000 0.445 197 A N 3.639 126.709 122.820 0.417 0.000 2.563 197 A HA 0.027 4.348 4.320 0.002 0.000 0.256 197 A C 0.114 177.861 177.584 0.271 0.000 1.056 197 A CA 0.581 52.800 52.037 0.303 0.000 0.775 197 A CB -0.147 19.043 19.000 0.316 0.000 0.973 197 A HN 0.864 nan 8.150 nan 0.000 0.516 198 R N 2.667 123.191 120.500 0.040 0.000 2.486 198 R HA 0.220 4.561 4.340 0.002 0.000 0.286 198 R C -0.066 176.177 176.300 -0.095 0.000 0.999 198 R CA -0.442 55.534 56.100 -0.206 0.000 0.993 198 R CB 0.387 30.193 30.300 -0.823 0.000 1.084 198 R HN 0.904 nan 8.270 nan 0.000 0.487 199 N N 1.429 120.120 118.700 -0.014 0.000 2.708 199 N HA -0.196 4.545 4.740 0.002 0.000 0.251 199 N C -0.946 174.573 175.510 0.016 0.000 1.123 199 N CA 1.176 54.224 53.050 -0.004 0.000 0.739 199 N CB -0.637 37.799 38.487 -0.085 0.000 1.113 199 N HN 0.550 nan 8.380 nan 0.000 0.561 200 K N 1.038 121.475 120.400 0.062 0.000 2.598 200 K HA 0.302 4.623 4.320 0.002 0.000 0.226 200 K C 0.729 177.409 176.600 0.134 0.000 1.156 200 K CA 0.818 57.127 56.287 0.036 0.000 1.122 200 K CB -0.767 31.689 32.500 -0.072 0.000 1.739 200 K HN 0.351 nan 8.250 nan 0.000 0.472 201 N N 2.405 121.168 118.700 0.106 0.000 2.727 201 N HA -0.272 4.469 4.740 0.002 0.000 0.249 201 N C 0.067 175.661 175.510 0.141 0.000 1.048 201 N CA 0.942 54.062 53.050 0.116 0.000 0.714 201 N CB -2.354 36.202 38.487 0.116 0.000 0.959 201 N HN 0.773 nan 8.380 nan 0.000 0.544 202 N N -2.930 115.866 118.700 0.161 0.000 2.708 202 N HA -0.045 4.696 4.740 0.002 0.000 0.255 202 N C 0.186 175.799 175.510 0.173 0.000 1.046 202 N CA 1.782 54.930 53.050 0.164 0.000 0.715 202 N CB -1.512 37.041 38.487 0.110 0.000 0.895 202 N HN 2.137 nan 8.380 nan 0.000 0.545 203 A N 0.939 123.904 122.820 0.242 0.000 2.566 203 A HA 0.333 4.654 4.320 0.002 0.000 0.245 203 A C 1.788 179.486 177.584 0.191 0.000 1.056 203 A CA 0.569 52.763 52.037 0.261 0.000 0.757 203 A CB -0.324 18.916 19.000 0.401 0.000 0.979 203 A HN 1.393 nan 8.150 nan 0.000 0.508 204 c N 0.800 119.481 118.600 0.135 0.000 4.297 204 c HA -0.152 4.419 4.570 0.002 0.000 0.290 204 c C 1.720 175.831 174.090 0.035 0.000 1.444 204 c CA 0.787 57.164 56.329 0.079 0.000 1.982 204 c CB -2.380 40.183 42.510 0.087 0.000 1.276 204 c HN 2.850 nan 8.230 nan 0.000 0.797 205 G N -0.583 108.245 108.800 0.046 0.000 2.160 205 G HA2 -0.309 3.652 3.960 0.002 0.000 0.251 205 G HA3 -0.309 3.652 3.960 0.002 0.000 0.251 205 G C 0.526 175.419 174.900 -0.012 0.000 1.008 205 G CA 0.504 45.614 45.100 0.017 0.000 0.724 205 G HN 1.029 nan 8.290 nan 0.000 0.514 206 I N 0.544 121.110 120.570 -0.006 0.000 2.236 206 I HA -0.020 4.151 4.170 0.002 0.000 0.249 206 I C 2.438 178.456 176.117 -0.164 0.000 1.102 206 I CA 2.802 64.043 61.300 -0.098 0.000 1.365 206 I CB -0.024 37.913 38.000 -0.104 0.000 1.051 206 I HN 0.668 nan 8.210 nan 0.000 0.420 207 A N -0.717 122.052 122.820 -0.086 0.000 2.460 207 A HA 0.226 4.546 4.320 0.002 0.000 0.258 207 A C 1.511 179.075 177.584 -0.033 0.000 1.300 207 A CA -0.097 51.894 52.037 -0.077 0.000 0.913 207 A CB -0.622 18.370 19.000 -0.013 0.000 1.031 207 A HN 0.394 nan 8.150 nan 0.000 0.512 208 N N -0.114 118.566 118.700 -0.032 0.000 2.368 208 N HA 0.125 4.866 4.740 0.002 0.000 0.176 208 N C 0.453 175.950 175.510 -0.022 0.000 1.021 208 N CA 0.937 53.977 53.050 -0.017 0.000 0.888 208 N CB 0.123 38.602 38.487 -0.013 0.000 0.995 208 N HN 0.421 nan 8.380 nan 0.000 0.437 209 L N 0.502 121.704 121.223 -0.036 0.000 2.913 209 L HA 0.469 4.810 4.340 0.002 0.000 0.283 209 L C -0.586 176.266 176.870 -0.029 0.000 1.336 209 L CA -0.402 54.418 54.840 -0.033 0.000 0.815 209 L CB 0.741 42.773 42.059 -0.045 0.000 1.188 209 L HN -0.079 nan 8.230 nan 0.000 0.551 210 A N 0.874 123.684 122.820 -0.017 0.000 2.354 210 A HA 0.746 5.067 4.320 0.002 0.000 0.269 210 A C 0.281 177.904 177.584 0.064 0.000 1.109 210 A CA 0.018 52.061 52.037 0.010 0.000 0.800 210 A CB 0.711 19.705 19.000 -0.010 0.000 1.045 210 A HN 0.458 nan 8.150 nan 0.000 0.489 211 S N 0.190 115.965 115.700 0.126 0.000 2.567 211 S HA 0.783 5.253 4.470 0.002 0.000 0.270 211 S C -0.887 173.860 174.600 0.245 0.000 1.152 211 S CA -0.664 57.610 58.200 0.124 0.000 0.835 211 S CB 0.843 64.112 63.200 0.115 0.000 1.115 211 S HN 1.769 nan 8.310 nan 0.000 0.459 212 F N -1.237 118.734 119.950 0.034 0.000 2.608 212 F HA 0.873 5.383 4.527 -0.029 0.000 0.309 212 F C -3.199 172.342 175.800 -0.432 0.000 1.103 212 F CA -2.294 55.621 58.000 -0.141 0.000 0.954 212 F CB 1.314 40.270 39.000 -0.074 0.000 1.267 212 F HN 0.470 nan 8.300 nan 0.000 0.444 213 P HA 0.117 nan 4.420 nan 0.000 0.275 213 P C -1.124 176.083 177.300 -0.156 0.000 1.228 213 P CA -0.301 62.381 63.100 -0.697 0.000 0.786 213 P CB 1.505 32.776 31.700 -0.715 0.000 0.927 214 K N 3.692 124.008 120.400 -0.140 0.000 2.265 214 K HA 0.442 4.763 4.320 0.002 0.000 0.267 214 K C 0.187 176.769 176.600 -0.030 0.000 0.994 214 K CA -0.418 55.857 56.287 -0.021 0.000 0.860 214 K CB 0.745 33.211 32.500 -0.058 0.000 1.099 214 K HN 0.679 nan 8.250 nan 0.000 0.448 215 M N 0.000 119.599 119.600 -0.002 0.000 2.572 215 M HA 0.000 4.481 4.480 0.002 0.000 0.227 215 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 215 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411