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 1jh7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEEVKKDVYS VWALPDEESE PRFKKLMEAL RSEFTGPRFV PHVTVAVSAY DATA SEQUENCE LTADEAKKMF ESAcDGLKAY TATVDRVSTG TFFFQCVFLL LQTTPEVMEA DATA SEQUENCE GEHCKNHFNC STTTPYMPHL SLLYAELTEE EKKNAQEKAY TLDSSLDGLS DATA SEQUENCE FRLNRLALCK TDTEDKTLET WETVAVcNLN PGSHH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 E N 0.764 120.964 120.200 0.000 0.000 2.279 2 E HA 0.114 4.465 4.350 0.001 0.000 0.199 2 E C -0.309 176.293 176.600 0.003 0.000 0.893 2 E CA 0.260 56.661 56.400 0.001 0.000 0.978 2 E CB 0.694 30.395 29.700 0.002 0.000 0.964 2 E HN 0.357 nan 8.360 nan 0.000 0.486 3 E N 1.101 121.304 120.200 0.005 0.000 2.089 3 E HA 0.063 4.413 4.350 0.001 0.000 0.284 3 E C 0.310 176.915 176.600 0.009 0.000 1.023 3 E CA -0.148 56.258 56.400 0.010 0.000 0.819 3 E CB 1.309 31.018 29.700 0.014 0.000 1.076 3 E HN 0.045 nan 8.360 nan 0.000 0.396 4 V N 1.900 121.818 119.914 0.007 0.000 3.427 4 V HA 0.363 4.484 4.120 0.001 0.000 0.305 4 V C 0.197 176.290 176.094 -0.001 0.000 1.412 4 V CA -0.366 61.934 62.300 0.000 0.000 1.086 4 V CB -0.202 31.617 31.823 -0.007 0.000 0.964 4 V HN 0.407 nan 8.190 nan 0.000 0.439 5 K N 2.027 122.434 120.400 0.012 0.000 2.307 5 K HA 0.549 4.870 4.320 0.001 0.000 0.263 5 K C -0.679 175.947 176.600 0.044 0.000 0.973 5 K CA -0.525 55.770 56.287 0.015 0.000 0.846 5 K CB 1.201 33.709 32.500 0.014 0.000 1.100 5 K HN 0.385 nan 8.250 nan 0.000 0.438 6 K N 3.304 123.735 120.400 0.051 0.000 2.292 6 K HA 0.322 4.642 4.320 0.001 0.000 0.257 6 K C -1.422 175.300 176.600 0.203 0.000 0.940 6 K CA -0.868 55.502 56.287 0.137 0.000 0.811 6 K CB 1.699 34.297 32.500 0.163 0.000 1.120 6 K HN 0.576 nan 8.250 nan 0.000 0.428 7 D N 0.335 120.796 120.400 0.102 0.000 2.547 7 D HA 0.268 4.909 4.640 0.001 0.000 0.231 7 D C -1.134 174.902 176.300 -0.441 0.000 1.099 7 D CA -0.547 53.364 54.000 -0.148 0.000 0.901 7 D CB 2.064 42.596 40.800 -0.447 0.000 1.478 7 D HN 0.004 nan 8.370 nan 0.000 0.471 8 V N 2.157 121.744 119.914 -0.545 0.000 2.406 8 V HA 0.295 4.416 4.120 0.001 0.000 0.272 8 V C -0.857 174.896 176.094 -0.568 0.000 1.043 8 V CA -0.140 61.826 62.300 -0.557 0.000 0.915 8 V CB -0.226 31.288 31.823 -0.515 0.000 0.988 8 V HN 0.432 nan 8.190 nan 0.000 0.466 9 Y N 2.516 122.646 120.300 -0.283 0.000 2.487 9 Y HA 0.628 5.179 4.550 0.001 0.000 0.337 9 Y C 0.517 176.243 175.900 -0.290 0.000 1.076 9 Y CA -0.599 57.322 58.100 -0.299 0.000 1.115 9 Y CB 2.197 40.497 38.460 -0.267 0.000 1.235 9 Y HN 0.615 nan 8.280 nan 0.000 0.468 10 S N 0.909 116.508 115.700 -0.170 0.000 2.521 10 S HA 0.724 5.194 4.470 0.001 0.000 0.295 10 S C -1.457 173.079 174.600 -0.106 0.000 1.098 10 S CA -0.745 57.389 58.200 -0.111 0.000 0.999 10 S CB 1.411 64.577 63.200 -0.057 0.000 1.034 10 S HN 0.420 nan 8.310 nan 0.000 0.483 11 V N 3.695 123.654 119.914 0.075 0.000 2.439 11 V HA 0.469 4.589 4.120 0.001 0.000 0.282 11 V C -1.072 175.339 176.094 0.529 0.000 1.039 11 V CA -0.381 62.019 62.300 0.167 0.000 0.913 11 V CB 0.823 32.726 31.823 0.132 0.000 0.983 11 V HN 0.895 nan 8.190 nan 0.000 0.460 12 W N 3.289 124.659 121.300 0.116 0.000 2.532 12 W HA 0.710 5.371 4.660 0.001 0.000 0.321 12 W C 0.102 176.768 176.519 0.245 0.000 1.037 12 W CA -1.516 55.937 57.345 0.180 0.000 1.220 12 W CB 1.584 31.111 29.460 0.113 0.000 1.361 12 W HN 0.583 nan 8.180 nan 0.000 0.468 13 A N 5.291 128.362 122.820 0.419 0.000 2.279 13 A HA 0.596 4.917 4.320 0.001 0.000 0.306 13 A C -0.241 177.510 177.584 0.278 0.000 1.300 13 A CA -0.402 51.835 52.037 0.334 0.000 0.925 13 A CB 0.005 19.196 19.000 0.319 0.000 1.152 13 A HN 0.687 nan 8.150 nan 0.000 0.544 14 L N 3.644 125.026 121.223 0.265 0.000 2.456 14 L HA 0.314 4.654 4.340 0.001 0.000 0.257 14 L C -1.788 175.180 176.870 0.164 0.000 1.162 14 L CA -1.736 53.241 54.840 0.228 0.000 0.808 14 L CB 1.000 43.192 42.059 0.222 0.000 1.136 14 L HN 0.471 nan 8.230 nan 0.000 0.466 15 P HA 0.216 nan 4.420 nan 0.000 0.338 15 P C -1.264 176.089 177.300 0.089 0.000 1.308 15 P CA -0.506 62.668 63.100 0.123 0.000 0.753 15 P CB 0.591 32.377 31.700 0.143 0.000 1.579 16 D N -0.045 120.380 120.400 0.041 0.000 2.198 16 D HA 0.055 4.695 4.640 0.001 0.000 0.247 16 D C 0.660 176.944 176.300 -0.026 0.000 1.010 16 D CA -0.217 53.789 54.000 0.010 0.000 0.880 16 D CB 0.888 41.688 40.800 -0.000 0.000 1.209 16 D HN 0.391 nan 8.370 nan 0.000 0.451 17 E N 1.522 121.715 120.200 -0.012 0.000 2.357 17 E HA -0.112 4.239 4.350 0.001 0.000 0.194 17 E C -0.139 176.431 176.600 -0.051 0.000 1.177 17 E CA 0.794 57.182 56.400 -0.020 0.000 0.998 17 E CB 0.114 29.812 29.700 -0.003 0.000 1.106 17 E HN 0.327 nan 8.360 nan 0.000 0.470 18 E N -0.445 119.704 120.200 -0.086 0.000 2.633 18 E HA 0.141 4.492 4.350 0.001 0.000 0.214 18 E C 1.071 177.544 176.600 -0.211 0.000 0.898 18 E CA 0.228 56.561 56.400 -0.112 0.000 1.422 18 E CB 0.563 30.218 29.700 -0.076 0.000 1.398 18 E HN 0.149 nan 8.360 nan 0.000 0.752 19 S N 1.263 116.790 115.700 -0.288 0.000 2.370 19 S HA -0.025 4.445 4.470 0.001 0.000 0.214 19 S C 1.763 175.873 174.600 -0.818 0.000 1.033 19 S CA 0.506 58.319 58.200 -0.646 0.000 0.941 19 S CB 0.165 63.036 63.200 -0.549 0.000 0.886 19 S HN 0.218 nan 8.310 nan 0.000 0.521 20 E N 1.692 121.677 120.200 -0.358 0.000 2.196 20 E HA -0.237 4.114 4.350 0.001 0.000 0.222 20 E C -0.841 175.710 176.600 -0.081 0.000 1.072 20 E CA 2.172 58.530 56.400 -0.070 0.000 0.902 20 E CB -0.798 28.906 29.700 0.006 0.000 0.780 20 E HN 0.364 nan 8.360 nan 0.000 0.467 21 P HA -0.161 nan 4.420 nan 0.000 0.220 21 P C 1.393 178.625 177.300 -0.113 0.000 1.152 21 P CA 1.277 64.323 63.100 -0.089 0.000 0.812 21 P CB -0.284 31.368 31.700 -0.079 0.000 0.792 22 R N -0.365 119.994 120.500 -0.235 0.000 2.127 22 R HA -0.105 4.236 4.340 0.001 0.000 0.238 22 R C 2.104 178.347 176.300 -0.095 0.000 1.134 22 R CA 1.298 57.262 56.100 -0.226 0.000 0.975 22 R CB -0.651 29.412 30.300 -0.395 0.000 0.865 22 R HN 0.170 nan 8.270 nan 0.000 0.447 23 F N 0.608 120.487 119.950 -0.117 0.000 2.092 23 F HA -0.005 4.523 4.527 0.001 0.000 0.286 23 F C 2.477 178.190 175.800 -0.145 0.000 1.116 23 F CA 0.404 58.314 58.000 -0.150 0.000 1.185 23 F CB -0.233 38.650 39.000 -0.194 0.000 1.034 23 F HN -0.111 nan 8.300 nan 0.000 0.479 24 K N 1.016 121.468 120.400 0.086 0.000 2.163 24 K HA -0.292 4.028 4.320 0.001 0.000 0.210 24 K C 1.850 178.430 176.600 -0.034 0.000 1.048 24 K CA 2.326 58.602 56.287 -0.018 0.000 0.928 24 K CB -0.426 32.062 32.500 -0.020 0.000 0.716 24 K HN 0.420 nan 8.250 nan 0.000 0.459 25 K N 0.607 120.997 120.400 -0.018 0.000 2.062 25 K HA -0.126 4.195 4.320 0.001 0.000 0.205 25 K C 2.138 178.726 176.600 -0.020 0.000 1.051 25 K CA 1.095 57.369 56.287 -0.021 0.000 0.941 25 K CB -0.331 32.157 32.500 -0.019 0.000 0.719 25 K HN -0.019 nan 8.250 nan 0.000 0.440 26 L N 1.266 122.484 121.223 -0.008 0.000 2.083 26 L HA -0.006 4.335 4.340 0.001 0.000 0.209 26 L C 2.356 179.186 176.870 -0.066 0.000 1.083 26 L CA 1.533 56.361 54.840 -0.021 0.000 0.752 26 L CB -0.233 41.827 42.059 0.002 0.000 0.899 26 L HN 0.279 nan 8.230 nan 0.000 0.433 27 M N -1.406 118.134 119.600 -0.101 0.000 2.081 27 M HA -0.129 4.352 4.480 0.001 0.000 0.261 27 M C 2.116 178.338 176.300 -0.131 0.000 1.075 27 M CA 1.395 56.589 55.300 -0.177 0.000 1.133 27 M CB -0.489 31.932 32.600 -0.299 0.000 1.330 27 M HN 0.083 nan 8.290 nan 0.000 0.414 28 E N 0.535 120.674 120.200 -0.102 0.000 2.267 28 E HA -0.136 4.215 4.350 0.001 0.000 0.197 28 E C 1.714 178.291 176.600 -0.037 0.000 0.998 28 E CA 1.313 57.672 56.400 -0.068 0.000 0.830 28 E CB 0.043 29.712 29.700 -0.052 0.000 0.751 28 E HN 0.465 nan 8.360 nan 0.000 0.491 29 A N 0.371 123.173 122.820 -0.029 0.000 1.844 29 A HA -0.012 4.308 4.320 0.001 0.000 0.212 29 A C 2.347 179.950 177.584 0.031 0.000 1.221 29 A CA 0.569 52.605 52.037 -0.002 0.000 0.607 29 A CB -0.806 18.194 19.000 0.001 0.000 0.878 29 A HN 0.234 nan 8.150 nan 0.000 0.451 30 L N 0.371 121.608 121.223 0.023 0.000 2.137 30 L HA -0.245 4.096 4.340 0.001 0.000 0.213 30 L C 2.483 179.440 176.870 0.144 0.000 1.085 30 L CA 1.851 56.741 54.840 0.084 0.000 0.760 30 L CB -0.479 41.550 42.059 -0.049 0.000 0.893 30 L HN 0.583 nan 8.230 nan 0.000 0.434 31 R N -0.540 119.985 120.500 0.043 0.000 2.343 31 R HA -0.028 4.313 4.340 0.001 0.000 0.202 31 R C 1.672 177.998 176.300 0.043 0.000 1.023 31 R CA 0.942 57.066 56.100 0.040 0.000 1.084 31 R CB -0.393 29.896 30.300 -0.020 0.000 0.956 31 R HN 0.396 nan 8.270 nan 0.000 0.478 32 S N -0.497 115.229 115.700 0.044 0.000 2.620 32 S HA 0.001 4.471 4.470 0.001 0.000 0.234 32 S C 1.774 176.348 174.600 -0.045 0.000 1.064 32 S CA -0.032 58.168 58.200 -0.000 0.000 0.920 32 S CB -0.076 63.118 63.200 -0.011 0.000 0.826 32 S HN 0.384 nan 8.310 nan 0.000 0.557 33 E N 0.696 120.845 120.200 -0.085 0.000 2.000 33 E HA -0.004 4.347 4.350 0.001 0.000 0.199 33 E C -0.343 176.004 176.600 -0.422 0.000 1.011 33 E CA 1.094 57.283 56.400 -0.352 0.000 0.836 33 E CB -0.106 29.244 29.700 -0.584 0.000 0.778 33 E HN 0.528 nan 8.360 nan 0.000 0.462 34 F N -0.253 119.682 119.950 -0.026 0.000 2.375 34 F HA 0.324 4.852 4.527 0.001 0.000 0.317 34 F C 0.974 176.760 175.800 -0.023 0.000 1.124 34 F CA -0.424 57.562 58.000 -0.023 0.000 1.050 34 F CB 0.837 39.817 39.000 -0.033 0.000 1.314 34 F HN 0.053 nan 8.300 nan 0.000 0.511 35 T N -2.634 112.022 114.554 0.169 0.000 2.564 35 T HA 0.896 5.247 4.350 0.001 0.000 0.265 35 T C -0.078 174.667 174.700 0.075 0.000 0.908 35 T CA -0.385 61.771 62.100 0.094 0.000 1.166 35 T CB 1.116 70.020 68.868 0.060 0.000 1.497 35 T HN 1.594 nan 8.240 nan 0.000 0.484 36 G N 0.751 109.595 108.800 0.073 0.000 2.298 36 G HA2 0.305 4.266 3.960 0.001 0.000 0.309 36 G HA3 0.305 4.266 3.960 0.001 0.000 0.309 36 G C -3.032 171.917 174.900 0.082 0.000 1.279 36 G CA -0.405 44.755 45.100 0.099 0.000 1.042 36 G HN 0.879 nan 8.290 nan 0.000 0.480 37 P HA 0.325 nan 4.420 nan 0.000 0.283 37 P C -0.279 177.084 177.300 0.106 0.000 1.412 37 P CA -0.462 62.697 63.100 0.098 0.000 0.912 37 P CB 0.980 32.754 31.700 0.124 0.000 1.132 38 R N 4.838 125.365 120.500 0.046 0.000 2.399 38 R HA 0.121 4.462 4.340 0.001 0.000 0.324 38 R C -0.375 175.934 176.300 0.015 0.000 1.030 38 R CA 0.113 56.184 56.100 -0.048 0.000 0.984 38 R CB -0.346 29.910 30.300 -0.073 0.000 0.961 38 R HN 0.355 nan 8.270 nan 0.000 0.433 39 F N 2.815 122.701 119.950 -0.106 0.000 2.695 39 F HA 0.547 5.074 4.527 0.001 0.000 0.392 39 F C -0.186 175.665 175.800 0.086 0.000 1.209 39 F CA -1.417 56.593 58.000 0.016 0.000 1.138 39 F CB -0.434 38.594 39.000 0.047 0.000 1.557 39 F HN 0.096 nan 8.300 nan 0.000 0.496 40 V N -1.867 118.260 119.914 0.356 0.000 2.481 40 V HA 0.522 4.643 4.120 0.001 0.000 0.286 40 V C -2.833 173.453 176.094 0.320 0.000 1.042 40 V CA -2.547 59.909 62.300 0.260 0.000 0.928 40 V CB 0.573 32.613 31.823 0.362 0.000 0.986 40 V HN 0.538 nan 8.190 nan 0.000 0.462 41 P HA 0.193 nan 4.420 nan 0.000 0.262 41 P C -0.615 176.768 177.300 0.137 0.000 1.199 41 P CA 0.896 63.992 63.100 -0.008 0.000 0.763 41 P CB -0.131 31.586 31.700 0.029 0.000 0.790 42 H N 0.741 119.761 119.070 -0.084 0.000 3.064 42 H HA 0.479 5.036 4.556 0.001 0.000 0.352 42 H C -1.824 173.365 175.328 -0.232 0.000 1.260 42 H CA -1.064 54.910 56.048 -0.124 0.000 1.160 42 H CB 0.478 30.109 29.762 -0.217 0.000 1.879 42 H HN -0.010 nan 8.280 nan 0.000 0.544 43 V N 2.134 121.969 119.914 -0.132 0.000 2.448 43 V HA 0.306 4.426 4.120 0.001 0.000 0.295 43 V C 0.066 176.144 176.094 -0.027 0.000 1.025 43 V CA -0.597 61.626 62.300 -0.128 0.000 0.859 43 V CB 1.585 33.457 31.823 0.082 0.000 0.988 43 V HN 0.885 nan 8.190 nan 0.000 0.431 44 T N 3.989 118.484 114.554 -0.098 0.000 2.738 44 T HA 0.267 4.617 4.350 0.001 0.000 0.298 44 T C 1.028 175.829 174.700 0.169 0.000 0.962 44 T CA -0.242 61.878 62.100 0.033 0.000 0.972 44 T CB 1.365 70.206 68.868 -0.044 0.000 0.928 44 T HN 0.666 nan 8.240 nan 0.000 0.474 45 V N 0.472 120.488 119.914 0.170 0.000 3.174 45 V HA 0.680 4.801 4.120 0.001 0.000 0.254 45 V C 0.692 176.724 176.094 -0.102 0.000 1.120 45 V CA 0.491 62.797 62.300 0.010 0.000 1.114 45 V CB -0.624 31.305 31.823 0.176 0.000 0.756 45 V HN 0.908 nan 8.190 nan 0.000 0.467 46 A N -0.774 122.035 122.820 -0.017 0.000 2.606 46 A HA 0.816 5.137 4.320 0.001 0.000 0.293 46 A C -1.325 176.240 177.584 -0.031 0.000 1.082 46 A CA -0.075 51.907 52.037 -0.092 0.000 0.685 46 A CB 2.256 21.099 19.000 -0.261 0.000 1.284 46 A HN 0.975 nan 8.150 nan 0.000 0.408 47 V N 1.821 121.697 119.914 -0.062 0.000 2.524 47 V HA 0.646 4.767 4.120 0.001 0.000 0.297 47 V C 0.336 176.371 176.094 -0.100 0.000 1.035 47 V CA 0.368 62.624 62.300 -0.073 0.000 0.867 47 V CB 1.501 33.283 31.823 -0.068 0.000 1.004 47 V HN 1.773 nan 8.190 nan 0.000 0.426 48 S N 6.802 122.438 115.700 -0.107 0.000 2.598 48 S HA 0.921 5.392 4.470 0.001 0.000 0.267 48 S C 0.370 174.871 174.600 -0.165 0.000 1.189 48 S CA 0.156 58.294 58.200 -0.103 0.000 1.010 48 S CB 1.644 64.818 63.200 -0.044 0.000 1.084 48 S HN 1.739 nan 8.310 nan 0.000 0.541 49 A N -0.733 121.994 122.820 -0.155 0.000 2.858 49 A HA 0.671 4.992 4.320 0.001 0.000 0.232 49 A C -1.245 176.159 177.584 -0.299 0.000 1.258 49 A CA -0.978 50.917 52.037 -0.238 0.000 0.909 49 A CB -0.319 18.626 19.000 -0.091 0.000 1.491 49 A HN 0.794 nan 8.150 nan 0.000 0.472 50 Y N 0.809 121.098 120.300 -0.018 0.000 2.680 50 Y HA 0.360 4.911 4.550 0.001 0.000 0.356 50 Y C -0.255 175.656 175.900 0.019 0.000 1.122 50 Y CA 0.577 58.667 58.100 -0.016 0.000 1.509 50 Y CB -0.232 38.211 38.460 -0.029 0.000 1.245 50 Y HN 0.234 nan 8.280 nan 0.000 0.513 51 L N 3.972 125.285 121.223 0.150 0.000 2.313 51 L HA 0.428 4.769 4.340 0.001 0.000 0.283 51 L C 0.681 177.672 176.870 0.202 0.000 1.013 51 L CA -0.993 53.940 54.840 0.155 0.000 0.816 51 L CB 1.468 43.614 42.059 0.145 0.000 1.236 51 L HN 0.540 nan 8.230 nan 0.000 0.419 52 T N -0.367 114.261 114.554 0.123 0.000 2.652 52 T HA 0.172 4.523 4.350 0.001 0.000 0.345 52 T C 1.380 176.149 174.700 0.115 0.000 1.051 52 T CA 0.145 62.307 62.100 0.104 0.000 1.021 52 T CB 0.645 69.546 68.868 0.055 0.000 1.141 52 T HN 0.627 nan 8.240 nan 0.000 0.518 53 A N 0.830 123.698 122.820 0.080 0.000 1.828 53 A HA -0.085 4.235 4.320 0.001 0.000 0.215 53 A C 2.124 179.712 177.584 0.006 0.000 1.203 53 A CA 1.842 53.916 52.037 0.062 0.000 0.614 53 A CB -1.311 17.716 19.000 0.044 0.000 0.844 53 A HN 0.880 nan 8.150 nan 0.000 0.445 54 D N -0.177 120.225 120.400 0.003 0.000 2.108 54 D HA -0.161 4.480 4.640 0.001 0.000 0.190 54 D C 1.789 178.071 176.300 -0.030 0.000 0.995 54 D CA 1.573 55.565 54.000 -0.013 0.000 0.834 54 D CB -0.709 40.088 40.800 -0.005 0.000 0.967 54 D HN 0.603 nan 8.370 nan 0.000 0.446 55 E N 0.185 120.374 120.200 -0.019 0.000 2.401 55 E HA -0.216 4.134 4.350 0.001 0.000 0.204 55 E C 1.652 178.216 176.600 -0.060 0.000 1.036 55 E CA 0.807 57.189 56.400 -0.029 0.000 0.856 55 E CB -0.024 29.672 29.700 -0.007 0.000 0.770 55 E HN 0.253 nan 8.360 nan 0.000 0.527 56 A N 1.829 124.584 122.820 -0.108 0.000 1.887 56 A HA -0.119 4.201 4.320 0.001 0.000 0.210 56 A C 2.040 179.500 177.584 -0.207 0.000 1.221 56 A CA 1.043 52.918 52.037 -0.270 0.000 0.635 56 A CB -0.142 18.478 19.000 -0.632 0.000 0.881 56 A HN 0.190 nan 8.150 nan 0.000 0.456 57 K N 0.429 120.741 120.400 -0.146 0.000 1.991 57 K HA -0.147 4.174 4.320 0.001 0.000 0.212 57 K C 1.770 178.380 176.600 0.015 0.000 1.049 57 K CA 1.737 58.003 56.287 -0.035 0.000 0.932 57 K CB -0.469 32.019 32.500 -0.021 0.000 0.717 57 K HN 0.249 nan 8.250 nan 0.000 0.441 58 K N 0.248 120.642 120.400 -0.010 0.000 2.144 58 K HA -0.152 4.169 4.320 0.001 0.000 0.209 58 K C 2.268 178.871 176.600 0.006 0.000 1.047 58 K CA 2.344 58.627 56.287 -0.005 0.000 0.927 58 K CB -0.217 32.271 32.500 -0.021 0.000 0.716 58 K HN 0.292 nan 8.250 nan 0.000 0.454 59 M N -0.893 118.706 119.600 -0.001 0.000 2.156 59 M HA -0.101 4.379 4.480 0.001 0.000 0.264 59 M C 2.098 178.467 176.300 0.115 0.000 1.067 59 M CA 1.422 56.736 55.300 0.023 0.000 1.131 59 M CB -0.237 32.350 32.600 -0.021 0.000 1.368 59 M HN 0.153 nan 8.290 nan 0.000 0.416 60 F N 1.152 121.061 119.950 -0.069 0.000 2.234 60 F HA -0.212 4.316 4.527 0.001 0.000 0.299 60 F C 2.317 178.122 175.800 0.008 0.000 1.087 60 F CA 1.337 59.321 58.000 -0.028 0.000 1.340 60 F CB 0.068 39.017 39.000 -0.085 0.000 1.031 60 F HN 0.166 nan 8.300 nan 0.000 0.500 61 E N 0.044 120.275 120.200 0.052 0.000 2.049 61 E HA -0.243 4.108 4.350 0.001 0.000 0.198 61 E C 2.172 178.738 176.600 -0.058 0.000 1.007 61 E CA 2.093 58.471 56.400 -0.035 0.000 0.809 61 E CB -0.194 29.509 29.700 0.005 0.000 0.749 61 E HN 0.368 nan 8.360 nan 0.000 0.450 62 S N 0.195 115.897 115.700 0.004 0.000 2.355 62 S HA -0.127 4.344 4.470 0.001 0.000 0.222 62 S C 2.014 176.623 174.600 0.015 0.000 1.031 62 S CA 0.825 59.043 58.200 0.030 0.000 0.993 62 S CB -0.378 62.884 63.200 0.104 0.000 0.859 62 S HN 0.500 nan 8.310 nan 0.000 0.453 63 A N 1.119 123.977 122.820 0.063 0.000 1.859 63 A HA -0.227 4.093 4.320 0.001 0.000 0.217 63 A C 2.439 179.946 177.584 -0.128 0.000 1.198 63 A CA 1.893 53.982 52.037 0.087 0.000 0.629 63 A CB -1.542 17.729 19.000 0.451 0.000 0.830 63 A HN 0.604 nan 8.150 nan 0.000 0.446 64 c N -0.160 118.271 118.600 -0.282 0.000 2.398 64 c HA -0.120 4.451 4.570 0.001 0.000 0.279 64 c C 1.113 175.099 174.090 -0.172 0.000 1.250 64 c CA 1.013 57.147 56.329 -0.324 0.000 1.786 64 c CB -1.340 40.867 42.510 -0.506 0.000 2.018 64 c HN 0.503 nan 8.230 nan 0.000 0.494 65 D N 0.384 120.705 120.400 -0.130 0.000 2.885 65 D HA 0.394 5.035 4.640 0.001 0.000 0.234 65 D C 0.736 176.992 176.300 -0.074 0.000 1.129 65 D CA 0.843 54.796 54.000 -0.078 0.000 0.991 65 D CB -0.364 40.406 40.800 -0.051 0.000 1.137 65 D HN 0.700 nan 8.370 nan 0.000 0.459 66 G N -0.393 108.352 108.800 -0.091 0.000 2.593 66 G HA2 -0.015 3.946 3.960 0.001 0.000 0.103 66 G HA3 -0.015 3.946 3.960 0.001 0.000 0.103 66 G C -0.826 174.006 174.900 -0.113 0.000 1.103 66 G CA -0.829 44.210 45.100 -0.101 0.000 1.109 66 G HN 0.102 nan 8.290 nan 0.000 0.516 67 L N 1.587 122.701 121.223 -0.181 0.000 4.155 67 L HA -0.154 4.187 4.340 0.001 0.000 0.485 67 L C 1.364 178.212 176.870 -0.037 0.000 1.058 67 L CA 1.486 56.219 54.840 -0.179 0.000 0.630 67 L CB -2.258 39.650 42.059 -0.251 0.000 1.297 67 L HN 0.784 nan 8.230 nan 0.000 0.736 68 K N -0.147 120.235 120.400 -0.031 0.000 2.580 68 K HA 0.268 4.589 4.320 0.001 0.000 0.278 68 K C 0.877 177.586 176.600 0.182 0.000 0.960 68 K CA 0.324 56.639 56.287 0.046 0.000 0.988 68 K CB 0.403 32.918 32.500 0.025 0.000 0.887 68 K HN 0.376 nan 8.250 nan 0.000 0.509 69 A N 1.789 124.724 122.820 0.191 0.000 2.448 69 A HA 0.317 4.637 4.320 0.001 0.000 0.239 69 A C -0.439 177.363 177.584 0.363 0.000 1.080 69 A CA 0.103 52.293 52.037 0.255 0.000 0.779 69 A CB -0.360 18.713 19.000 0.122 0.000 1.026 69 A HN 0.787 nan 8.150 nan 0.000 0.499 70 Y N -1.734 118.592 120.300 0.043 0.000 2.967 70 Y HA 0.786 5.336 4.550 0.001 0.000 0.311 70 Y C -0.190 175.723 175.900 0.021 0.000 1.555 70 Y CA -0.821 57.294 58.100 0.026 0.000 1.084 70 Y CB 0.346 38.817 38.460 0.017 0.000 1.508 70 Y HN 0.942 nan 8.280 nan 0.000 0.457 71 T N -0.758 113.819 114.554 0.039 0.000 2.903 71 T HA 0.938 5.289 4.350 0.001 0.000 0.299 71 T C -1.019 173.552 174.700 -0.215 0.000 1.093 71 T CA -0.216 61.803 62.100 -0.134 0.000 1.002 71 T CB 1.707 70.536 68.868 -0.065 0.000 1.127 71 T HN 1.486 nan 8.240 nan 0.000 0.488 72 A N 1.301 123.779 122.820 -0.569 0.000 2.380 72 A HA 0.848 5.169 4.320 0.001 0.000 0.315 72 A C -0.209 177.025 177.584 -0.584 0.000 1.101 72 A CA -0.907 50.727 52.037 -0.671 0.000 0.771 72 A CB 1.596 19.912 19.000 -1.140 0.000 1.287 72 A HN 0.915 nan 8.150 nan 0.000 0.436 73 T N 1.216 115.601 114.554 -0.282 0.000 2.812 73 T HA 0.406 4.757 4.350 0.001 0.000 0.282 73 T C -0.488 174.197 174.700 -0.024 0.000 0.990 73 T CA -0.316 61.719 62.100 -0.107 0.000 0.960 73 T CB 1.264 70.105 68.868 -0.044 0.000 0.948 73 T HN 0.453 nan 8.240 nan 0.000 0.438 74 V N 4.560 124.521 119.914 0.079 0.000 2.359 74 V HA 0.012 4.132 4.120 0.001 0.000 0.248 74 V C 1.802 177.948 176.094 0.087 0.000 1.091 74 V CA 0.039 62.416 62.300 0.127 0.000 1.103 74 V CB -0.005 31.934 31.823 0.193 0.000 1.176 74 V HN 0.963 nan 8.190 nan 0.000 0.488 75 D N 3.988 124.426 120.400 0.062 0.000 2.182 75 D HA -0.143 4.497 4.640 0.001 0.000 0.201 75 D C 0.972 177.308 176.300 0.060 0.000 0.986 75 D CA 1.158 55.188 54.000 0.050 0.000 0.847 75 D CB 0.536 41.360 40.800 0.039 0.000 0.942 75 D HN 0.530 nan 8.370 nan 0.000 0.467 76 R N -1.556 118.985 120.500 0.069 0.000 3.012 76 R HA 0.272 4.613 4.340 0.001 0.000 0.287 76 R C -2.070 174.241 176.300 0.018 0.000 0.990 76 R CA -0.575 55.570 56.100 0.074 0.000 0.839 76 R CB 0.687 31.016 30.300 0.049 0.000 1.317 76 R HN -0.204 nan 8.270 nan 0.000 0.518 77 V N 1.639 121.545 119.914 -0.012 0.000 2.481 77 V HA 0.767 4.887 4.120 0.001 0.000 0.286 77 V C -0.119 175.806 176.094 -0.281 0.000 1.042 77 V CA -0.024 62.141 62.300 -0.226 0.000 0.928 77 V CB 1.388 32.915 31.823 -0.493 0.000 0.986 77 V HN 0.681 nan 8.190 nan 0.000 0.462 78 S N 2.345 117.732 115.700 -0.521 0.000 2.638 78 S HA 0.799 5.269 4.470 0.001 0.000 0.274 78 S C -0.588 173.430 174.600 -0.971 0.000 1.157 78 S CA -0.325 57.513 58.200 -0.603 0.000 0.826 78 S CB 2.336 65.260 63.200 -0.461 0.000 1.139 78 S HN 0.937 nan 8.310 nan 0.000 0.474 79 T N 0.266 114.459 114.554 -0.601 0.000 2.887 79 T HA 0.812 5.163 4.350 0.001 0.000 0.288 79 T C 0.361 175.053 174.700 -0.014 0.000 1.021 79 T CA -0.512 61.352 62.100 -0.395 0.000 1.000 79 T CB 1.322 70.069 68.868 -0.201 0.000 1.034 79 T HN 0.777 nan 8.240 nan 0.000 0.467 80 G N -0.435 108.542 108.800 0.294 0.000 2.795 80 G HA2 0.522 4.483 3.960 0.001 0.000 0.267 80 G HA3 0.522 4.483 3.960 0.001 0.000 0.267 80 G C -0.020 174.988 174.900 0.179 0.000 1.362 80 G CA -0.602 44.692 45.100 0.324 0.000 1.048 80 G HN 0.712 nan 8.290 nan 0.000 0.547 81 T N -0.022 114.686 114.554 0.257 0.000 3.182 81 T HA 0.450 4.801 4.350 0.001 0.000 0.277 81 T C -0.965 173.983 174.700 0.414 0.000 1.013 81 T CA -0.304 61.962 62.100 0.277 0.000 0.900 81 T CB -0.678 68.326 68.868 0.226 0.000 1.098 81 T HN 0.475 nan 8.240 nan 0.000 0.543 82 F N -2.385 117.613 119.950 0.079 0.000 2.693 82 F HA 0.476 5.004 4.527 0.001 0.000 0.309 82 F C 0.390 176.256 175.800 0.110 0.000 1.129 82 F CA -2.513 55.556 58.000 0.114 0.000 0.948 82 F CB 0.001 39.085 39.000 0.139 0.000 1.315 82 F HN -0.078 nan 8.300 nan 0.000 0.447 83 F N 0.939 120.886 119.950 -0.005 0.000 2.146 83 F HA -0.311 4.217 4.527 0.001 0.000 0.298 83 F C 1.013 176.414 175.800 -0.666 0.000 1.053 83 F CA 2.274 60.104 58.000 -0.283 0.000 1.285 83 F CB -0.260 38.557 39.000 -0.306 0.000 1.039 83 F HN 0.423 nan 8.300 nan 0.000 0.497 84 F N -0.928 118.615 119.950 -0.678 0.000 2.582 84 F HA 0.141 4.669 4.527 0.001 0.000 0.290 84 F C 1.284 176.598 175.800 -0.809 0.000 1.115 84 F CA 0.313 57.742 58.000 -0.953 0.000 1.445 84 F CB -0.227 38.364 39.000 -0.681 0.000 1.126 84 F HN -0.172 nan 8.300 nan 0.000 0.574 85 Q N -0.190 119.097 119.800 -0.856 0.000 2.923 85 Q HA 0.145 4.486 4.340 0.001 0.000 0.363 85 Q C 0.434 176.407 176.000 -0.045 0.000 1.159 85 Q CA -0.322 55.162 55.803 -0.531 0.000 1.073 85 Q CB 0.795 29.133 28.738 -0.668 0.000 1.364 85 Q HN 0.390 nan 8.270 nan 0.000 0.466 86 C N 0.189 119.490 119.300 0.002 0.000 6.476 86 C HA 0.300 4.761 4.460 0.001 0.000 0.265 86 C C 0.753 175.754 174.990 0.020 0.000 1.505 86 C CA 0.057 59.061 59.018 -0.023 0.000 1.778 86 C CB 0.333 27.995 27.740 -0.129 0.000 1.938 86 C HN 0.360 nan 8.230 nan 0.000 0.478 87 V N 2.268 122.167 119.914 -0.025 0.000 2.459 87 V HA 0.634 4.755 4.120 0.001 0.000 0.295 87 V C -0.793 175.290 176.094 -0.018 0.000 1.029 87 V CA -0.152 62.015 62.300 -0.222 0.000 0.874 87 V CB 1.020 32.676 31.823 -0.279 0.000 0.985 87 V HN 0.576 nan 8.190 nan 0.000 0.438 88 F N 2.523 122.399 119.950 -0.122 0.000 2.654 88 F HA 0.640 5.167 4.527 0.001 0.000 0.308 88 F C -0.996 174.760 175.800 -0.073 0.000 1.108 88 F CA -1.378 56.585 58.000 -0.062 0.000 0.957 88 F CB 1.404 40.407 39.000 0.006 0.000 1.309 88 F HN 0.147 nan 8.300 nan 0.000 0.446 89 L N 3.932 125.221 121.223 0.110 0.000 2.401 89 L HA 0.245 4.586 4.340 0.001 0.000 0.283 89 L C -0.216 176.775 176.870 0.201 0.000 1.151 89 L CA -0.691 54.184 54.840 0.057 0.000 0.942 89 L CB 0.529 42.587 42.059 -0.001 0.000 1.283 89 L HN 0.571 nan 8.230 nan 0.000 0.442 90 L N 5.256 126.587 121.223 0.180 0.000 2.513 90 L HA 0.163 4.503 4.340 0.001 0.000 0.272 90 L C -0.233 176.719 176.870 0.137 0.000 1.187 90 L CA 0.694 55.668 54.840 0.224 0.000 0.895 90 L CB 0.212 42.359 42.059 0.146 0.000 1.147 90 L HN 0.327 nan 8.230 nan 0.000 0.483 91 L N 4.458 125.754 121.223 0.122 0.000 2.358 91 L HA 0.479 4.820 4.340 0.001 0.000 0.268 91 L C 0.190 177.076 176.870 0.026 0.000 1.032 91 L CA -0.817 54.062 54.840 0.064 0.000 0.805 91 L CB 0.959 43.047 42.059 0.050 0.000 1.253 91 L HN 0.568 nan 8.230 nan 0.000 0.452 92 Q N 0.098 119.902 119.800 0.007 0.000 2.274 92 Q HA 0.140 4.481 4.340 0.001 0.000 0.256 92 Q C 0.183 176.186 176.000 0.004 0.000 0.927 92 Q CA -0.373 55.432 55.803 0.005 0.000 0.939 92 Q CB 1.364 30.104 28.738 0.003 0.000 1.201 92 Q HN 0.682 nan 8.270 nan 0.000 0.426 93 T N -0.752 113.806 114.554 0.007 0.000 4.036 93 T HA -0.043 4.308 4.350 0.001 0.000 0.251 93 T C 0.766 175.481 174.700 0.025 0.000 0.981 93 T CA -0.142 61.968 62.100 0.016 0.000 0.945 93 T CB -1.245 67.631 68.868 0.013 0.000 1.186 93 T HN 0.649 nan 8.240 nan 0.000 0.658 94 T N -0.766 113.802 114.554 0.024 0.000 2.795 94 T HA 0.169 4.519 4.350 0.001 0.000 0.314 94 T C -1.521 173.198 174.700 0.032 0.000 1.069 94 T CA -1.236 60.878 62.100 0.023 0.000 1.071 94 T CB 0.361 69.240 68.868 0.019 0.000 0.988 94 T HN 0.003 nan 8.240 nan 0.000 0.543 95 P HA -0.185 nan 4.420 nan 0.000 0.201 95 P C 1.687 178.990 177.300 0.005 0.000 1.046 95 P CA 1.681 64.790 63.100 0.014 0.000 0.942 95 P CB -0.197 31.507 31.700 0.006 0.000 0.733 96 E N -0.566 119.630 120.200 -0.007 0.000 2.315 96 E HA -0.304 4.047 4.350 0.001 0.000 0.215 96 E C 1.846 178.346 176.600 -0.168 0.000 1.069 96 E CA 1.904 58.266 56.400 -0.064 0.000 0.859 96 E CB -1.434 28.282 29.700 0.025 0.000 0.743 96 E HN 0.209 nan 8.360 nan 0.000 0.469 97 V N 0.190 120.121 119.914 0.029 0.000 2.300 97 V HA -0.128 3.993 4.120 0.001 0.000 0.241 97 V C 2.134 178.323 176.094 0.157 0.000 1.034 97 V CA 1.559 63.944 62.300 0.142 0.000 1.021 97 V CB 0.048 32.043 31.823 0.286 0.000 0.662 97 V HN 0.257 nan 8.190 nan 0.000 0.458 98 M N 0.354 120.054 119.600 0.166 0.000 2.521 98 M HA -0.079 4.402 4.480 0.001 0.000 0.260 98 M C 1.670 178.062 176.300 0.153 0.000 1.068 98 M CA 1.376 56.828 55.300 0.254 0.000 1.060 98 M CB -1.014 31.674 32.600 0.147 0.000 1.398 98 M HN 0.514 nan 8.290 nan 0.000 0.473 99 E N -1.101 119.108 120.200 0.014 0.000 2.474 99 E HA 0.162 4.512 4.350 0.001 0.000 0.194 99 E C 1.729 178.239 176.600 -0.149 0.000 1.041 99 E CA 0.498 56.857 56.400 -0.068 0.000 0.874 99 E CB -0.275 29.369 29.700 -0.094 0.000 0.914 99 E HN 0.397 nan 8.360 nan 0.000 0.498 100 A N 0.822 123.530 122.820 -0.187 0.000 2.169 100 A HA 0.166 4.487 4.320 0.001 0.000 0.212 100 A C 2.171 179.677 177.584 -0.131 0.000 1.153 100 A CA 1.065 52.972 52.037 -0.215 0.000 0.756 100 A CB -0.402 18.482 19.000 -0.193 0.000 0.813 100 A HN 0.271 nan 8.150 nan 0.000 0.471 101 G N -0.553 108.096 108.800 -0.251 0.000 2.426 101 G HA2 -0.131 3.829 3.960 0.001 0.000 0.214 101 G HA3 -0.131 3.829 3.960 0.001 0.000 0.214 101 G C 1.211 175.977 174.900 -0.224 0.000 1.156 101 G CA 0.678 45.423 45.100 -0.593 0.000 0.802 101 G HN 0.594 nan 8.290 nan 0.000 0.534 102 E N 0.068 120.208 120.200 -0.100 0.000 2.492 102 E HA -0.212 4.139 4.350 0.001 0.000 0.204 102 E C 1.596 178.205 176.600 0.015 0.000 1.073 102 E CA 0.410 56.786 56.400 -0.041 0.000 0.887 102 E CB -0.306 29.370 29.700 -0.039 0.000 0.813 102 E HN 0.771 nan 8.360 nan 0.000 0.562 103 H N -1.159 117.836 119.070 -0.125 0.000 2.372 103 H HA -0.091 4.465 4.556 0.001 0.000 0.301 103 H C 2.316 177.612 175.328 -0.054 0.000 1.065 103 H CA 1.020 57.024 56.048 -0.074 0.000 1.364 103 H CB 0.055 29.781 29.762 -0.060 0.000 1.406 103 H HN 0.373 nan 8.280 nan 0.000 0.521 104 C N 1.973 121.223 119.300 -0.083 0.000 2.419 104 C HA -0.072 4.389 4.460 0.001 0.000 0.283 104 C C 2.331 177.285 174.990 -0.059 0.000 1.373 104 C CA 1.507 60.452 59.018 -0.121 0.000 1.781 104 C CB -0.897 26.770 27.740 -0.123 0.000 1.886 104 C HN 0.681 nan 8.230 nan 0.000 0.520 105 K N -0.027 120.360 120.400 -0.022 0.000 2.360 105 K HA 0.236 4.556 4.320 0.001 0.000 0.196 105 K C 0.676 177.299 176.600 0.038 0.000 1.049 105 K CA 0.728 57.017 56.287 0.004 0.000 1.049 105 K CB -0.736 31.764 32.500 -0.000 0.000 0.881 105 K HN 0.394 nan 8.250 nan 0.000 0.542 106 N N 2.776 121.517 118.700 0.069 0.000 2.347 106 N HA -0.074 4.667 4.740 0.001 0.000 0.278 106 N C 0.057 175.673 175.510 0.177 0.000 1.367 106 N CA 0.812 53.935 53.050 0.122 0.000 0.898 106 N CB -0.876 37.789 38.487 0.297 0.000 1.203 106 N HN 0.472 nan 8.380 nan 0.000 0.491 107 H N -0.493 118.594 119.070 0.028 0.000 1.452 107 H HA -0.273 4.283 4.556 0.001 0.000 0.090 107 H C 1.324 176.656 175.328 0.006 0.000 0.811 107 H CA 2.141 58.198 56.048 0.016 0.000 1.901 107 H CB -1.237 28.539 29.762 0.023 0.000 2.257 107 H HN 1.051 nan 8.280 nan 0.000 0.961 108 F N 1.008 121.062 119.950 0.174 0.000 2.765 108 F HA 0.306 4.834 4.527 0.001 0.000 0.302 108 F C 1.132 176.938 175.800 0.010 0.000 1.111 108 F CA 0.935 58.964 58.000 0.049 0.000 1.359 108 F CB -0.023 38.960 39.000 -0.028 0.000 1.097 108 F HN 0.366 nan 8.300 nan 0.000 0.577 109 N N 0.164 118.864 118.700 -0.000 0.000 2.410 109 N HA 0.461 5.202 4.740 0.001 0.000 0.287 109 N C -1.260 174.233 175.510 -0.027 0.000 1.044 109 N CA -0.364 52.676 53.050 -0.016 0.000 0.881 109 N CB 2.099 40.571 38.487 -0.025 0.000 1.405 109 N HN 0.306 nan 8.380 nan 0.000 0.490 110 C N 0.150 119.436 119.300 -0.023 0.000 3.156 110 C HA 0.601 5.062 4.460 0.001 0.000 0.376 110 C C 0.768 175.735 174.990 -0.039 0.000 2.688 110 C CA -0.400 58.599 59.018 -0.032 0.000 1.735 110 C CB 1.216 28.945 27.740 -0.018 0.000 2.823 110 C HN 0.619 nan 8.230 nan 0.000 0.483 111 S N -0.316 115.363 115.700 -0.034 0.000 2.593 111 S HA 0.193 4.664 4.470 0.001 0.000 0.178 111 S C 0.649 175.238 174.600 -0.019 0.000 1.114 111 S CA -0.035 58.144 58.200 -0.035 0.000 1.199 111 S CB -0.022 63.145 63.200 -0.054 0.000 1.564 111 S HN 0.843 nan 8.310 nan 0.000 0.407 112 T N 2.218 116.765 114.554 -0.013 0.000 2.276 112 T HA -0.281 4.070 4.350 0.001 0.000 0.194 112 T C 1.078 175.780 174.700 0.003 0.000 1.588 112 T CA 2.704 64.802 62.100 -0.003 0.000 0.984 112 T CB -0.693 68.175 68.868 -0.001 0.000 0.784 112 T HN 0.762 nan 8.240 nan 0.000 0.455 113 T N 1.022 115.578 114.554 0.004 0.000 2.912 113 T HA 0.586 4.937 4.350 0.001 0.000 0.326 113 T C -0.613 174.098 174.700 0.017 0.000 1.080 113 T CA 0.028 62.135 62.100 0.012 0.000 1.000 113 T CB 1.469 70.343 68.868 0.009 0.000 1.008 113 T HN 0.636 nan 8.240 nan 0.000 0.473 114 T N 1.192 115.766 114.554 0.034 0.000 2.956 114 T HA 0.676 5.027 4.350 0.001 0.000 0.312 114 T C -3.040 171.706 174.700 0.076 0.000 1.151 114 T CA -1.349 60.779 62.100 0.047 0.000 1.024 114 T CB 1.714 70.613 68.868 0.052 0.000 1.140 114 T HN 0.469 nan 8.240 nan 0.000 0.473 115 P HA 0.191 nan 4.420 nan 0.000 0.273 115 P C -0.724 176.646 177.300 0.118 0.000 1.428 115 P CA -0.404 62.746 63.100 0.083 0.000 0.995 115 P CB -0.386 31.341 31.700 0.045 0.000 1.286 116 Y N 4.085 124.405 120.300 0.033 0.000 2.916 116 Y HA -0.044 4.506 4.550 0.001 0.000 0.344 116 Y C 0.195 176.131 175.900 0.060 0.000 1.282 116 Y CA 0.061 58.189 58.100 0.047 0.000 1.604 116 Y CB 0.186 38.673 38.460 0.046 0.000 1.207 116 Y HN 0.389 nan 8.280 nan 0.000 0.561 117 M N 11.547 130.925 119.600 -0.370 0.000 2.006 117 M HA 0.383 4.863 4.480 0.001 0.000 0.314 117 M C -2.825 173.249 176.300 -0.377 0.000 0.926 117 M CA -2.119 52.972 55.300 -0.348 0.000 0.906 117 M CB 1.220 33.741 32.600 -0.132 0.000 1.422 117 M HN 0.406 nan 8.290 nan 0.000 0.397 118 P HA 0.177 nan 4.420 nan 0.000 0.271 118 P C -1.551 175.780 177.300 0.052 0.000 1.233 118 P CA 0.542 63.484 63.100 -0.264 0.000 0.764 118 P CB 0.214 31.801 31.700 -0.188 0.000 0.825 119 H N 2.039 121.080 119.070 -0.048 0.000 3.064 119 H HA 0.356 4.912 4.556 0.001 0.000 0.352 119 H C -1.843 173.469 175.328 -0.027 0.000 1.260 119 H CA -1.160 54.895 56.048 0.012 0.000 1.160 119 H CB 1.179 30.950 29.762 0.016 0.000 1.879 119 H HN 0.323 nan 8.280 nan 0.000 0.544 120 L N 2.389 123.614 121.223 0.004 0.000 2.335 120 L HA 0.341 4.681 4.340 0.001 0.000 0.268 120 L C -0.455 176.366 176.870 -0.082 0.000 1.037 120 L CA -0.386 54.326 54.840 -0.213 0.000 0.895 120 L CB 0.719 42.555 42.059 -0.372 0.000 1.266 120 L HN 0.591 nan 8.230 nan 0.000 0.439 121 S N 3.523 119.233 115.700 0.018 0.000 2.558 121 S HA 0.051 4.522 4.470 0.001 0.000 0.293 121 S C 0.922 175.617 174.600 0.159 0.000 1.292 121 S CA -0.287 58.072 58.200 0.265 0.000 1.063 121 S CB 1.128 64.557 63.200 0.381 0.000 0.831 121 S HN 0.552 nan 8.310 nan 0.000 0.499 122 L N 2.456 123.739 121.223 0.099 0.000 2.269 122 L HA 0.473 4.813 4.340 0.001 0.000 0.200 122 L C 0.187 177.018 176.870 -0.065 0.000 1.069 122 L CA 1.019 55.809 54.840 -0.082 0.000 0.804 122 L CB -0.252 41.719 42.059 -0.146 0.000 0.987 122 L HN 0.550 nan 8.230 nan 0.000 0.468 123 L N -2.043 119.187 121.223 0.011 0.000 2.415 123 L HA 0.428 4.769 4.340 0.001 0.000 0.256 123 L C -1.759 175.117 176.870 0.011 0.000 1.010 123 L CA -0.599 54.217 54.840 -0.040 0.000 0.826 123 L CB 1.899 43.894 42.059 -0.106 0.000 1.405 123 L HN -0.025 nan 8.230 nan 0.000 0.410 124 Y N 2.773 122.869 120.300 -0.340 0.000 2.331 124 Y HA 0.804 5.355 4.550 0.001 0.000 0.334 124 Y C -0.045 175.314 175.900 -0.901 0.000 0.960 124 Y CA -1.025 56.472 58.100 -1.006 0.000 1.130 124 Y CB 2.139 39.719 38.460 -1.466 0.000 1.164 124 Y HN 0.790 nan 8.280 nan 0.000 0.458 125 A N 2.860 125.305 122.820 -0.624 0.000 2.498 125 A HA 0.216 4.536 4.320 0.001 0.000 0.305 125 A C -1.267 176.332 177.584 0.026 0.000 1.031 125 A CA -0.866 51.109 52.037 -0.104 0.000 0.998 125 A CB 0.506 19.501 19.000 -0.008 0.000 1.429 125 A HN 0.853 nan 8.150 nan 0.000 0.387 126 E N 2.380 122.734 120.200 0.256 0.000 1.939 126 E HA 0.255 4.606 4.350 0.001 0.000 0.259 126 E C -0.253 176.417 176.600 0.116 0.000 1.259 126 E CA 0.409 56.924 56.400 0.191 0.000 0.971 126 E CB 0.038 29.869 29.700 0.217 0.000 1.055 126 E HN 0.560 nan 8.360 nan 0.000 0.420 127 L N 1.595 122.864 121.223 0.076 0.000 2.365 127 L HA 0.388 4.729 4.340 0.001 0.000 0.267 127 L C 0.791 177.699 176.870 0.063 0.000 1.033 127 L CA -0.976 53.907 54.840 0.071 0.000 0.802 127 L CB 1.404 43.497 42.059 0.057 0.000 1.267 127 L HN 0.335 nan 8.230 nan 0.000 0.457 128 T N -3.161 111.431 114.554 0.063 0.000 2.771 128 T HA 0.161 4.512 4.350 0.001 0.000 0.291 128 T C 0.886 175.613 174.700 0.045 0.000 0.954 128 T CA -0.739 61.393 62.100 0.053 0.000 1.045 128 T CB 1.266 70.165 68.868 0.051 0.000 0.917 128 T HN 0.551 nan 8.240 nan 0.000 0.484 129 E N 2.424 122.645 120.200 0.036 0.000 2.217 129 E HA -0.348 4.003 4.350 0.001 0.000 0.219 129 E C 1.888 178.502 176.600 0.022 0.000 1.070 129 E CA 2.580 58.994 56.400 0.024 0.000 0.889 129 E CB -0.162 29.552 29.700 0.024 0.000 0.768 129 E HN 1.050 nan 8.360 nan 0.000 0.465 130 E N 0.612 120.832 120.200 0.034 0.000 2.077 130 E HA -0.178 4.172 4.350 0.001 0.000 0.193 130 E C 1.861 178.500 176.600 0.064 0.000 0.989 130 E CA 1.283 57.707 56.400 0.041 0.000 0.800 130 E CB -0.307 29.417 29.700 0.041 0.000 0.746 130 E HN 0.315 nan 8.360 nan 0.000 0.452 131 E N 0.795 121.048 120.200 0.088 0.000 2.285 131 E HA -0.068 4.283 4.350 0.001 0.000 0.194 131 E C 1.926 178.584 176.600 0.096 0.000 0.997 131 E CA 0.439 56.943 56.400 0.173 0.000 0.845 131 E CB 0.088 29.915 29.700 0.211 0.000 0.782 131 E HN 0.268 nan 8.360 nan 0.000 0.491 132 K N 0.901 121.307 120.400 0.009 0.000 2.001 132 K HA -0.107 4.213 4.320 0.001 0.000 0.208 132 K C 2.097 178.626 176.600 -0.118 0.000 1.048 132 K CA 0.854 57.089 56.287 -0.087 0.000 0.932 132 K CB 0.089 32.556 32.500 -0.055 0.000 0.715 132 K HN -0.118 nan 8.250 nan 0.000 0.437 133 K N 0.900 121.270 120.400 -0.050 0.000 2.034 133 K HA -0.249 4.071 4.320 0.001 0.000 0.214 133 K C 1.837 178.410 176.600 -0.046 0.000 1.051 133 K CA 1.779 58.041 56.287 -0.041 0.000 0.931 133 K CB -0.743 31.756 32.500 -0.000 0.000 0.715 133 K HN 0.321 nan 8.250 nan 0.000 0.446 134 N N 0.156 118.865 118.700 0.015 0.000 2.025 134 N HA -0.186 4.555 4.740 0.001 0.000 0.194 134 N C 1.841 177.291 175.510 -0.101 0.000 1.044 134 N CA 1.483 54.593 53.050 0.101 0.000 0.851 134 N CB -0.102 38.581 38.487 0.327 0.000 1.036 134 N HN 0.180 nan 8.380 nan 0.000 0.422 135 A N 0.668 123.119 122.820 -0.614 0.000 1.940 135 A HA -0.332 3.989 4.320 0.001 0.000 0.221 135 A C 2.147 179.367 177.584 -0.607 0.000 1.190 135 A CA 2.066 53.288 52.037 -1.359 0.000 0.647 135 A CB -1.096 17.194 19.000 -1.185 0.000 0.821 135 A HN 0.674 nan 8.150 nan 0.000 0.457 136 Q N -0.987 118.574 119.800 -0.398 0.000 1.994 136 Q HA -0.191 4.150 4.340 0.001 0.000 0.198 136 Q C 2.215 178.092 176.000 -0.205 0.000 0.976 136 Q CA 1.348 56.954 55.803 -0.329 0.000 0.828 136 Q CB -0.328 28.254 28.738 -0.261 0.000 0.894 136 Q HN 0.698 nan 8.270 nan 0.000 0.432 137 E N 1.300 121.449 120.200 -0.084 0.000 2.045 137 E HA -0.319 4.032 4.350 0.001 0.000 0.212 137 E C 1.903 178.532 176.600 0.048 0.000 1.039 137 E CA 2.337 58.755 56.400 0.030 0.000 0.860 137 E CB -0.289 29.438 29.700 0.045 0.000 0.776 137 E HN 0.294 nan 8.360 nan 0.000 0.467 138 K N 0.970 121.399 120.400 0.050 0.000 2.152 138 K HA -0.088 4.233 4.320 0.001 0.000 0.206 138 K C 1.940 178.558 176.600 0.030 0.000 1.048 138 K CA 1.992 58.339 56.287 0.100 0.000 0.933 138 K CB -0.802 31.871 32.500 0.288 0.000 0.721 138 K HN 0.205 nan 8.250 nan 0.000 0.447 139 A N 0.066 122.822 122.820 -0.107 0.000 1.940 139 A HA -0.147 4.174 4.320 0.001 0.000 0.219 139 A C 1.391 178.930 177.584 -0.076 0.000 1.176 139 A CA 1.421 53.358 52.037 -0.167 0.000 0.631 139 A CB -0.954 17.832 19.000 -0.357 0.000 0.814 139 A HN 0.473 nan 8.150 nan 0.000 0.446 140 Y N 0.589 120.870 120.300 -0.031 0.000 2.488 140 Y HA 0.084 4.634 4.550 0.001 0.000 0.319 140 Y C 1.530 177.427 175.900 -0.004 0.000 1.212 140 Y CA 0.896 58.985 58.100 -0.018 0.000 1.273 140 Y CB -0.595 37.851 38.460 -0.023 0.000 1.074 140 Y HN 0.235 nan 8.280 nan 0.000 0.503 141 T N -0.927 113.710 114.554 0.139 0.000 3.040 141 T HA 0.161 4.512 4.350 0.001 0.000 0.266 141 T C 1.166 175.905 174.700 0.066 0.000 1.005 141 T CA 0.178 62.331 62.100 0.088 0.000 0.906 141 T CB 0.332 69.244 68.868 0.073 0.000 1.082 141 T HN 0.045 nan 8.240 nan 0.000 0.531 142 L N -0.006 121.257 121.223 0.068 0.000 2.685 142 L HA 0.475 4.816 4.340 0.001 0.000 0.235 142 L C -0.252 176.651 176.870 0.055 0.000 1.070 142 L CA 0.580 55.447 54.840 0.046 0.000 0.888 142 L CB -0.124 41.951 42.059 0.027 0.000 1.203 142 L HN 0.057 nan 8.230 nan 0.000 0.499 143 D N -1.041 119.413 120.400 0.090 0.000 2.763 143 D HA 0.306 4.947 4.640 0.001 0.000 0.235 143 D C 0.670 177.072 176.300 0.169 0.000 1.334 143 D CA 0.205 54.270 54.000 0.109 0.000 0.950 143 D CB 2.082 42.946 40.800 0.106 0.000 1.433 143 D HN -0.038 nan 8.370 nan 0.000 0.580 144 S N -0.163 115.598 115.700 0.101 0.000 2.506 144 S HA 0.029 4.499 4.470 0.001 0.000 0.219 144 S C 1.425 176.051 174.600 0.044 0.000 1.031 144 S CA -0.050 58.184 58.200 0.056 0.000 0.911 144 S CB 0.368 63.576 63.200 0.013 0.000 0.812 144 S HN 0.172 nan 8.310 nan 0.000 0.497 145 S N 1.938 117.674 115.700 0.061 0.000 2.496 145 S HA 0.214 4.684 4.470 0.001 0.000 0.224 145 S C 1.511 176.171 174.600 0.100 0.000 0.996 145 S CA 0.212 58.447 58.200 0.058 0.000 0.927 145 S CB -0.435 62.794 63.200 0.047 0.000 0.774 145 S HN 0.327 nan 8.310 nan 0.000 0.524 146 L N 2.243 123.553 121.223 0.145 0.000 2.030 146 L HA -0.181 4.159 4.340 0.001 0.000 0.222 146 L C 0.351 177.340 176.870 0.197 0.000 1.082 146 L CA 1.686 56.643 54.840 0.194 0.000 0.785 146 L CB -0.497 41.715 42.059 0.255 0.000 0.895 146 L HN 0.138 nan 8.230 nan 0.000 0.439 147 D N -1.359 119.156 120.400 0.191 0.000 2.372 147 D HA 0.381 5.022 4.640 0.001 0.000 0.243 147 D C 1.199 177.552 176.300 0.088 0.000 1.121 147 D CA 1.075 55.157 54.000 0.136 0.000 0.898 147 D CB 0.878 41.717 40.800 0.064 0.000 1.202 147 D HN 0.419 nan 8.370 nan 0.000 0.428 148 G N 1.244 110.090 108.800 0.077 0.000 2.245 148 G HA2 -0.302 3.659 3.960 0.001 0.000 0.264 148 G HA3 -0.302 3.659 3.960 0.001 0.000 0.264 148 G C 0.458 175.403 174.900 0.074 0.000 0.985 148 G CA 0.388 45.523 45.100 0.057 0.000 0.625 148 G HN 0.530 nan 8.290 nan 0.000 0.536 149 L N 2.368 123.661 121.223 0.115 0.000 2.640 149 L HA 0.502 4.842 4.340 0.001 0.000 0.280 149 L C 0.357 177.328 176.870 0.168 0.000 1.229 149 L CA 0.719 55.658 54.840 0.165 0.000 0.919 149 L CB 0.583 42.787 42.059 0.241 0.000 1.168 149 L HN 0.197 nan 8.230 nan 0.000 0.496 150 S N 5.288 121.078 115.700 0.150 0.000 2.532 150 S HA 0.859 5.330 4.470 0.001 0.000 0.301 150 S C -0.877 173.840 174.600 0.194 0.000 1.083 150 S CA -0.359 57.878 58.200 0.061 0.000 1.025 150 S CB 1.309 64.518 63.200 0.015 0.000 1.056 150 S HN 0.534 nan 8.310 nan 0.000 0.494 151 F N -0.477 119.507 119.950 0.056 0.000 2.686 151 F HA 0.692 5.219 4.527 0.001 0.000 0.311 151 F C -0.829 174.973 175.800 0.003 0.000 1.128 151 F CA -1.365 56.662 58.000 0.045 0.000 0.946 151 F CB 1.099 40.173 39.000 0.122 0.000 1.336 151 F HN 0.337 nan 8.300 nan 0.000 0.457 152 R N 1.338 122.006 120.500 0.280 0.000 2.474 152 R HA 0.572 4.912 4.340 0.001 0.000 0.295 152 R C -1.263 175.116 176.300 0.132 0.000 0.980 152 R CA -0.976 55.194 56.100 0.115 0.000 0.934 152 R CB 1.390 31.732 30.300 0.069 0.000 1.101 152 R HN 0.599 nan 8.270 nan 0.000 0.469 153 L N 4.308 125.494 121.223 -0.062 0.000 2.449 153 L HA 0.146 4.487 4.340 0.001 0.000 0.255 153 L C 0.701 177.564 176.870 -0.011 0.000 1.167 153 L CA 0.158 54.942 54.840 -0.094 0.000 1.090 153 L CB -0.140 41.625 42.059 -0.489 0.000 1.385 153 L HN 0.633 nan 8.230 nan 0.000 0.411 154 N N 2.148 120.878 118.700 0.050 0.000 2.334 154 N HA -0.138 4.603 4.740 0.001 0.000 0.187 154 N C 0.737 176.297 175.510 0.083 0.000 1.016 154 N CA 1.013 54.102 53.050 0.064 0.000 0.879 154 N CB 0.329 38.853 38.487 0.061 0.000 0.965 154 N HN 0.604 nan 8.380 nan 0.000 0.438 155 R N -2.566 118.001 120.500 0.111 0.000 2.921 155 R HA 0.386 4.726 4.340 0.001 0.000 0.268 155 R C -1.473 174.947 176.300 0.200 0.000 1.008 155 R CA -0.755 55.426 56.100 0.136 0.000 0.876 155 R CB 0.780 31.155 30.300 0.125 0.000 1.395 155 R HN -0.127 nan 8.270 nan 0.000 0.443 156 L N -0.555 120.809 121.223 0.235 0.000 2.257 156 L HA 0.928 5.269 4.340 0.001 0.000 0.257 156 L C -0.955 176.193 176.870 0.463 0.000 1.033 156 L CA -1.223 53.841 54.840 0.374 0.000 0.835 156 L CB 2.307 44.610 42.059 0.408 0.000 1.398 156 L HN 0.947 nan 8.230 nan 0.000 0.429 157 A N 1.525 124.644 122.820 0.498 0.000 2.491 157 A HA 0.594 4.915 4.320 0.001 0.000 0.293 157 A C -1.757 175.686 177.584 -0.235 0.000 1.047 157 A CA -0.379 51.782 52.037 0.207 0.000 0.735 157 A CB 1.591 20.682 19.000 0.152 0.000 1.281 157 A HN 0.503 nan 8.150 nan 0.000 0.398 158 L N 2.646 123.344 121.223 -0.875 0.000 2.264 158 L HA 0.749 5.090 4.340 0.001 0.000 0.289 158 L C -0.767 175.761 176.870 -0.571 0.000 1.044 158 L CA 0.001 54.203 54.840 -1.063 0.000 0.807 158 L CB 0.540 41.588 42.059 -1.686 0.000 1.192 158 L HN 0.681 nan 8.230 nan 0.000 0.425 159 C N 4.239 123.232 119.300 -0.511 0.000 2.498 159 C HA 0.418 4.878 4.460 0.001 0.000 0.316 159 C C -0.117 174.691 174.990 -0.304 0.000 1.209 159 C CA -1.253 57.480 59.018 -0.476 0.000 1.518 159 C CB 1.425 28.620 27.740 -0.908 0.000 2.147 159 C HN 0.839 nan 8.230 nan 0.000 0.483 160 K N 1.991 122.255 120.400 -0.227 0.000 2.338 160 K HA 0.338 4.659 4.320 0.001 0.000 0.290 160 K C -0.411 175.938 176.600 -0.419 0.000 1.069 160 K CA 0.751 56.822 56.287 -0.360 0.000 0.941 160 K CB 0.351 32.700 32.500 -0.252 0.000 1.023 160 K HN 0.817 nan 8.250 nan 0.000 0.477 161 T N 3.190 117.423 114.554 -0.535 0.000 2.921 161 T HA 0.097 4.448 4.350 0.001 0.000 0.297 161 T C -1.643 172.726 174.700 -0.552 0.000 1.013 161 T CA -0.825 60.823 62.100 -0.753 0.000 0.990 161 T CB 1.129 69.334 68.868 -1.104 0.000 1.023 161 T HN 0.639 nan 8.240 nan 0.000 0.447 162 D N 3.566 123.745 120.400 -0.368 0.000 2.505 162 D HA 0.150 4.790 4.640 0.001 0.000 0.242 162 D C 1.725 178.076 176.300 0.086 0.000 1.136 162 D CA -0.240 53.716 54.000 -0.074 0.000 0.954 162 D CB 0.776 41.627 40.800 0.086 0.000 1.002 162 D HN 0.741 nan 8.370 nan 0.000 0.512 163 T N 0.388 114.876 114.554 -0.111 0.000 2.950 163 T HA -0.272 4.079 4.350 0.001 0.000 0.264 163 T C 0.927 175.588 174.700 -0.065 0.000 1.133 163 T CA 1.406 63.443 62.100 -0.105 0.000 1.127 163 T CB -0.141 68.611 68.868 -0.193 0.000 0.792 163 T HN 0.486 nan 8.240 nan 0.000 0.570 164 E N 0.022 120.288 120.200 0.110 0.000 2.562 164 E HA 0.155 4.506 4.350 0.001 0.000 0.214 164 E C -0.071 176.709 176.600 0.299 0.000 0.979 164 E CA -0.171 56.329 56.400 0.167 0.000 1.002 164 E CB 0.325 30.084 29.700 0.099 0.000 1.048 164 E HN 0.399 nan 8.360 nan 0.000 0.488 165 D N 1.859 122.489 120.400 0.384 0.000 2.545 165 D HA 0.017 4.657 4.640 0.001 0.000 0.227 165 D C 0.682 177.117 176.300 0.226 0.000 1.150 165 D CA 0.256 54.434 54.000 0.297 0.000 1.046 165 D CB 0.238 41.249 40.800 0.351 0.000 1.098 165 D HN -0.058 nan 8.370 nan 0.000 0.502 166 K N 0.198 120.650 120.400 0.086 0.000 2.286 166 K HA -0.157 4.164 4.320 0.001 0.000 0.203 166 K C 1.798 178.296 176.600 -0.170 0.000 1.045 166 K CA 1.492 57.613 56.287 -0.276 0.000 0.935 166 K CB -0.138 31.822 32.500 -0.901 0.000 0.737 166 K HN 0.437 nan 8.250 nan 0.000 0.460 167 T N -0.829 113.668 114.554 -0.096 0.000 3.118 167 T HA 0.081 4.432 4.350 0.001 0.000 0.260 167 T C 1.098 175.754 174.700 -0.074 0.000 1.139 167 T CA 0.099 62.165 62.100 -0.055 0.000 1.085 167 T CB -0.459 68.394 68.868 -0.024 0.000 0.934 167 T HN 0.255 nan 8.240 nan 0.000 0.518 168 L N 0.520 121.629 121.223 -0.191 0.000 4.436 168 L HA -0.358 3.983 4.340 0.001 0.000 0.436 168 L C 1.851 178.661 176.870 -0.099 0.000 1.128 168 L CA 1.611 56.158 54.840 -0.489 0.000 0.973 168 L CB -2.239 39.494 42.059 -0.542 0.000 1.899 168 L HN 0.629 nan 8.230 nan 0.000 1.002 169 E N 0.096 120.309 120.200 0.022 0.000 2.204 169 E HA -0.172 4.179 4.350 0.001 0.000 0.194 169 E C 1.737 178.422 176.600 0.140 0.000 0.989 169 E CA 1.533 57.978 56.400 0.076 0.000 0.824 169 E CB -0.272 29.460 29.700 0.053 0.000 0.756 169 E HN 0.700 nan 8.360 nan 0.000 0.477 170 T N -2.528 112.162 114.554 0.226 0.000 3.088 170 T HA -0.024 4.327 4.350 0.001 0.000 0.259 170 T C -0.030 174.835 174.700 0.275 0.000 1.122 170 T CA -0.391 61.842 62.100 0.221 0.000 1.095 170 T CB -0.296 68.694 68.868 0.204 0.000 0.930 170 T HN 0.124 nan 8.240 nan 0.000 0.508 171 W N 2.771 124.067 121.300 -0.007 0.000 2.304 171 W HA 0.610 5.271 4.660 0.001 0.000 0.313 171 W C 0.330 176.800 176.519 -0.081 0.000 1.323 171 W CA -1.315 55.995 57.345 -0.058 0.000 1.223 171 W CB -0.056 29.411 29.460 0.012 0.000 1.237 171 W HN 0.189 nan 8.180 nan 0.000 0.535 172 E N 1.150 121.361 120.200 0.017 0.000 2.343 172 E HA 0.230 4.581 4.350 0.001 0.000 0.278 172 E C -1.021 175.509 176.600 -0.115 0.000 0.910 172 E CA -0.783 55.607 56.400 -0.017 0.000 0.757 172 E CB 2.266 31.963 29.700 -0.005 0.000 1.218 172 E HN 0.003 nan 8.360 nan 0.000 0.435 173 T N 1.559 116.054 114.554 -0.097 0.000 2.761 173 T HA 0.124 4.474 4.350 0.001 0.000 0.296 173 T C 0.991 175.632 174.700 -0.097 0.000 0.934 173 T CA -0.217 61.799 62.100 -0.140 0.000 1.091 173 T CB 1.040 69.859 68.868 -0.082 0.000 0.896 173 T HN 0.181 nan 8.240 nan 0.000 0.515 174 V N 1.905 121.737 119.914 -0.136 0.000 2.949 174 V HA 0.482 4.602 4.120 0.001 0.000 0.245 174 V C 0.901 176.945 176.094 -0.084 0.000 1.086 174 V CA 0.943 63.188 62.300 -0.091 0.000 1.097 174 V CB -0.149 31.624 31.823 -0.085 0.000 0.762 174 V HN 1.047 nan 8.190 nan 0.000 0.470 175 A N -0.859 121.883 122.820 -0.130 0.000 2.597 175 A HA 0.713 5.034 4.320 0.001 0.000 0.292 175 A C -1.651 175.992 177.584 0.099 0.000 1.057 175 A CA 0.057 52.095 52.037 0.003 0.000 0.674 175 A CB 1.848 20.892 19.000 0.074 0.000 1.278 175 A HN 0.483 nan 8.150 nan 0.000 0.416 176 V N -0.095 119.970 119.914 0.252 0.000 3.114 176 V HA 0.833 4.954 4.120 0.001 0.000 0.308 176 V C -0.841 175.413 176.094 0.266 0.000 1.168 176 V CA -0.049 62.450 62.300 0.332 0.000 1.015 176 V CB 1.718 33.660 31.823 0.197 0.000 1.050 176 V HN 2.362 nan 8.190 nan 0.000 0.433 177 c N 3.190 121.910 118.600 0.200 0.000 2.888 177 c HA 0.671 5.242 4.570 0.001 0.000 0.308 177 c C -0.768 173.356 174.090 0.057 0.000 1.213 177 c CA -0.856 55.505 56.329 0.053 0.000 1.461 177 c CB 1.020 43.459 42.510 -0.119 0.000 1.934 177 c HN 0.920 nan 8.230 nan 0.000 0.474 178 N N 1.385 120.108 118.700 0.039 0.000 2.473 178 N HA 0.609 5.349 4.740 0.001 0.000 0.291 178 N C -1.483 174.044 175.510 0.028 0.000 1.083 178 N CA -0.363 52.715 53.050 0.046 0.000 0.951 178 N CB 1.658 40.172 38.487 0.044 0.000 1.164 178 N HN 0.521 nan 8.380 nan 0.000 0.480 179 L N 2.537 123.786 121.223 0.043 0.000 2.401 179 L HA 0.292 4.632 4.340 0.001 0.000 0.263 179 L C -0.358 176.543 176.870 0.051 0.000 1.004 179 L CA -0.313 54.551 54.840 0.039 0.000 0.881 179 L CB 0.321 42.410 42.059 0.050 0.000 1.219 179 L HN 0.448 nan 8.230 nan 0.000 0.441 180 N N 3.263 121.987 118.700 0.041 0.000 2.914 180 N HA 0.318 5.058 4.740 0.001 0.000 0.304 180 N C -2.152 173.384 175.510 0.043 0.000 1.727 180 N CA -0.881 52.194 53.050 0.042 0.000 0.986 180 N CB 0.782 39.287 38.487 0.030 0.000 1.297 180 N HN 0.405 nan 8.380 nan 0.000 0.490 181 P HA 0.213 nan 4.420 nan 0.000 0.271 181 P C 0.500 177.836 177.300 0.060 0.000 1.233 181 P CA 0.101 63.235 63.100 0.056 0.000 0.789 181 P CB 1.391 33.124 31.700 0.054 0.000 0.951 182 G N -1.650 107.197 108.800 0.079 0.000 3.732 182 G HA2 0.158 4.119 3.960 0.001 0.000 0.165 182 G HA3 0.158 4.119 3.960 0.001 0.000 0.165 182 G C 0.159 175.152 174.900 0.155 0.000 1.337 182 G CA 0.789 45.940 45.100 0.084 0.000 0.830 182 G HN 0.651 nan 8.290 nan 0.000 0.771 183 S N -0.521 115.282 115.700 0.173 0.000 3.251 183 S HA -0.234 4.237 4.470 0.001 0.000 0.633 183 S C 0.406 175.198 174.600 0.321 0.000 2.788 183 S CA 0.993 59.315 58.200 0.203 0.000 3.086 183 S CB -1.363 61.935 63.200 0.164 0.000 0.327 183 S HN 2.255 nan 8.310 nan 0.000 1.718 184 H N 2.237 121.363 119.070 0.093 0.000 3.167 184 H HA -0.009 4.548 4.556 0.001 0.000 0.296 184 H C 0.250 175.743 175.328 0.275 0.000 0.939 184 H CA 1.341 57.436 56.048 0.079 0.000 1.335 184 H CB -0.112 29.672 29.762 0.036 0.000 1.198 184 H HN 0.599 nan 8.280 nan 0.000 0.584 185 H N 0.000 118.909 119.070 -0.268 0.000 2.539 185 H HA 0.000 4.556 4.556 0.001 0.000 0.296 185 H CA 0.000 55.880 56.048 -0.280 0.000 1.023 185 H CB 0.000 29.691 29.762 -0.119 0.000 1.292 185 H HN 0.000 nan 8.280 nan 0.000 0.496