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 1g65_1_E DATA FIRST_RESID 4 DATA SEQUENCE FRNNYDGDTV TFSPTGRLFQ VEYALEAIKQ GSVTVGLRSN THAVLVALKR DATA SEQUENCE NADELSSXXY QKKIIKCDEH MGLSLAGLAP DARVLSNYLR QQCNYSSLVF DATA SEQUENCE NRKLAVERAG HLLCDKAQKN TQSYGGRPYG VGLLIIGYDK SGAHLLEFQP DATA SEQUENCE SGNVTELYGT AIGARSQGAK TYLERTIXXD GNPDELIKAG VEAISQSLRD DATA SEQUENCE EXSNXXLSIA IVGKDTPFTI YDGEAVAKYI 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.861 175.800 0.102 0.000 0.967 4 F CA 0.000 58.084 58.000 0.139 0.000 1.383 4 F CB 0.000 39.050 39.000 0.083 0.000 1.145 5 R N 0.675 121.079 120.500 -0.161 0.000 2.365 5 R HA -0.380 3.960 4.340 -0.000 0.000 0.230 5 R C 1.446 177.657 176.300 -0.149 0.000 1.047 5 R CA 2.778 58.666 56.100 -0.352 0.000 0.825 5 R CB -1.392 28.611 30.300 -0.496 0.000 0.972 5 R HN 0.630 nan 8.270 nan 0.000 0.396 6 N N -0.329 118.330 118.700 -0.069 0.000 2.314 6 N HA -0.196 4.544 4.740 -0.000 0.000 0.191 6 N C 0.824 176.287 175.510 -0.077 0.000 1.007 6 N CA 1.881 54.905 53.050 -0.044 0.000 0.883 6 N CB -0.055 38.422 38.487 -0.018 0.000 0.969 6 N HN 0.375 nan 8.380 nan 0.000 0.441 7 N N -2.159 116.445 118.700 -0.161 0.000 2.432 7 N HA 0.048 4.788 4.740 -0.000 0.000 0.174 7 N C 0.267 175.572 175.510 -0.342 0.000 1.037 7 N CA 0.423 53.285 53.050 -0.312 0.000 0.892 7 N CB 0.190 38.347 38.487 -0.551 0.000 1.049 7 N HN 0.270 nan 8.380 nan 0.000 0.442 8 Y N 0.561 120.864 120.300 0.005 0.000 2.462 8 Y HA 0.125 4.675 4.550 -0.000 0.000 0.261 8 Y C 0.916 176.873 175.900 0.096 0.000 1.146 8 Y CA -0.057 58.080 58.100 0.062 0.000 1.283 8 Y CB 0.127 38.654 38.460 0.112 0.000 1.090 8 Y HN 0.139 nan 8.280 nan 0.000 0.526 9 D N -1.401 119.071 120.400 0.120 0.000 2.340 9 D HA 0.068 4.708 4.640 -0.000 0.000 0.217 9 D C 1.918 178.231 176.300 0.021 0.000 1.081 9 D CA 0.450 54.477 54.000 0.044 0.000 0.842 9 D CB -0.438 40.330 40.800 -0.052 0.000 0.934 9 D HN 0.250 nan 8.370 nan 0.000 0.511 10 G N 0.485 109.304 108.800 0.033 0.000 2.498 10 G HA2 0.004 3.964 3.960 -0.000 0.000 0.219 10 G HA3 0.004 3.964 3.960 -0.000 0.000 0.219 10 G C -0.128 174.773 174.900 0.001 0.000 1.119 10 G CA 0.930 46.041 45.100 0.018 0.000 0.766 10 G HN 0.580 nan 8.290 nan 0.000 0.552 11 D N -4.460 115.936 120.400 -0.007 0.000 2.755 11 D HA 0.214 4.854 4.640 -0.000 0.000 0.277 11 D C 0.281 176.545 176.300 -0.060 0.000 1.261 11 D CA -0.304 53.675 54.000 -0.036 0.000 0.759 11 D CB -0.018 40.778 40.800 -0.007 0.000 1.279 11 D HN -0.144 nan 8.370 nan 0.000 0.420 12 T N -1.179 113.324 114.554 -0.085 0.000 3.148 12 T HA 0.070 4.420 4.350 -0.000 0.000 0.253 12 T C 1.124 175.735 174.700 -0.147 0.000 1.134 12 T CA 0.047 62.071 62.100 -0.127 0.000 1.051 12 T CB 0.053 68.847 68.868 -0.123 0.000 0.959 12 T HN 0.254 nan 8.240 nan 0.000 0.525 13 V N 1.961 121.828 119.914 -0.077 0.000 3.249 13 V HA 0.262 4.382 4.120 -0.000 0.000 0.338 13 V C -0.156 175.885 176.094 -0.088 0.000 1.363 13 V CA 0.366 62.620 62.300 -0.077 0.000 1.205 13 V CB -0.384 31.468 31.823 0.048 0.000 1.164 13 V HN 0.405 nan 8.190 nan 0.000 0.458 14 T N 0.756 115.245 114.554 -0.108 0.000 2.879 14 T HA 0.494 4.844 4.350 -0.000 0.000 0.290 14 T C -0.917 173.748 174.700 -0.057 0.000 0.993 14 T CA -0.185 61.905 62.100 -0.016 0.000 0.975 14 T CB 1.328 70.253 68.868 0.095 0.000 0.981 14 T HN 0.018 nan 8.240 nan 0.000 0.439 15 F N 2.726 122.670 119.950 -0.010 0.000 2.379 15 F HA 0.514 5.041 4.527 -0.000 0.000 0.332 15 F C 1.319 177.032 175.800 -0.144 0.000 1.096 15 F CA -0.721 57.222 58.000 -0.095 0.000 1.105 15 F CB 1.251 40.192 39.000 -0.098 0.000 1.189 15 F HN 0.569 nan 8.300 nan 0.000 0.515 16 S N 2.687 118.380 115.700 -0.011 0.000 2.632 16 S HA 0.367 4.837 4.470 -0.000 0.000 0.267 16 S C -2.096 172.286 174.600 -0.363 0.000 1.276 16 S CA -1.141 56.870 58.200 -0.315 0.000 0.998 16 S CB 1.327 64.431 63.200 -0.160 0.000 0.953 16 S HN 0.388 nan 8.310 nan 0.000 0.547 17 P HA 0.032 nan 4.420 nan 0.000 0.231 17 P C 0.681 177.888 177.300 -0.154 0.000 1.158 17 P CA 0.895 63.833 63.100 -0.271 0.000 0.763 17 P CB -0.205 31.375 31.700 -0.200 0.000 0.805 18 T N -3.616 110.846 114.554 -0.152 0.000 3.044 18 T HA 0.325 4.675 4.350 -0.000 0.000 0.250 18 T C 1.368 175.976 174.700 -0.154 0.000 1.081 18 T CA 0.429 62.467 62.100 -0.103 0.000 1.040 18 T CB -0.014 68.821 68.868 -0.055 0.000 0.962 18 T HN 0.188 nan 8.240 nan 0.000 0.506 19 G N 2.253 110.931 108.800 -0.203 0.000 2.164 19 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.212 19 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.212 19 G C -0.123 174.708 174.900 -0.115 0.000 1.031 19 G CA -0.725 44.212 45.100 -0.271 0.000 0.730 19 G HN 0.506 nan 8.290 nan 0.000 0.501 20 R N -1.061 119.349 120.500 -0.151 0.000 2.720 20 R HA 0.809 5.149 4.340 -0.000 0.000 0.272 20 R C -0.108 175.993 176.300 -0.332 0.000 0.991 20 R CA -0.867 55.045 56.100 -0.313 0.000 1.010 20 R CB 1.327 31.217 30.300 -0.683 0.000 1.141 20 R HN 0.152 nan 8.270 nan 0.000 0.494 21 L N 2.462 123.441 121.223 -0.408 0.000 2.353 21 L HA 0.310 4.650 4.340 -0.000 0.000 0.270 21 L C 0.092 176.679 176.870 -0.471 0.000 1.003 21 L CA -0.342 54.277 54.840 -0.369 0.000 0.862 21 L CB 0.935 42.833 42.059 -0.269 0.000 1.221 21 L HN 0.626 nan 8.230 nan 0.000 0.430 22 F N 0.401 120.197 119.950 -0.258 0.000 2.186 22 F HA -0.132 4.395 4.527 0.000 0.000 0.299 22 F C 2.402 177.746 175.800 -0.759 0.000 1.090 22 F CA 1.028 58.725 58.000 -0.505 0.000 1.307 22 F CB -0.077 38.592 39.000 -0.552 0.000 1.019 22 F HN 0.556 nan 8.300 nan 0.000 0.489 23 Q N 0.155 119.744 119.800 -0.351 0.000 2.124 23 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 23 Q C 2.598 178.512 176.000 -0.144 0.000 0.977 23 Q CA 1.283 56.927 55.803 -0.265 0.000 0.850 23 Q CB -0.834 27.814 28.738 -0.150 0.000 0.901 23 Q HN 0.290 nan 8.270 nan 0.000 0.429 24 V N 1.205 121.029 119.914 -0.149 0.000 2.307 24 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 24 V C 2.130 178.199 176.094 -0.042 0.000 1.045 24 V CA 1.840 64.085 62.300 -0.092 0.000 1.024 24 V CB -0.509 31.244 31.823 -0.116 0.000 0.651 24 V HN 0.386 nan 8.190 nan 0.000 0.449 25 E N -0.688 119.478 120.200 -0.058 0.000 2.085 25 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 25 E C 2.258 179.003 176.600 0.242 0.000 0.994 25 E CA 1.561 58.001 56.400 0.067 0.000 0.801 25 E CB -0.220 29.531 29.700 0.085 0.000 0.743 25 E HN 0.624 nan 8.360 nan 0.000 0.453 26 Y N 0.485 120.832 120.300 0.078 0.000 2.224 26 Y HA -0.122 4.428 4.550 -0.000 0.000 0.289 26 Y C 2.411 178.329 175.900 0.030 0.000 1.146 26 Y CA 0.572 58.707 58.100 0.059 0.000 1.182 26 Y CB -1.179 37.315 38.460 0.055 0.000 0.983 26 Y HN 0.032 nan 8.280 nan 0.000 0.524 27 A N 0.181 123.105 122.820 0.173 0.000 1.865 27 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 27 A C 2.181 179.809 177.584 0.074 0.000 1.191 27 A CA 1.624 53.717 52.037 0.094 0.000 0.623 27 A CB -1.065 17.963 19.000 0.047 0.000 0.826 27 A HN 0.301 nan 8.150 nan 0.000 0.444 28 L N -0.185 121.073 121.223 0.058 0.000 2.189 28 L HA -0.172 4.168 4.340 -0.000 0.000 0.214 28 L C 2.287 179.189 176.870 0.052 0.000 1.097 28 L CA 2.155 57.016 54.840 0.035 0.000 0.764 28 L CB -1.024 41.047 42.059 0.021 0.000 0.900 28 L HN 0.541 nan 8.230 nan 0.000 0.436 29 E N -0.363 119.884 120.200 0.078 0.000 2.106 29 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 29 E C 2.275 178.902 176.600 0.044 0.000 0.984 29 E CA 1.144 57.581 56.400 0.061 0.000 0.806 29 E CB -0.127 29.609 29.700 0.060 0.000 0.750 29 E HN 0.391 nan 8.360 nan 0.000 0.458 30 A N 0.346 123.196 122.820 0.049 0.000 2.019 30 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 30 A C 2.186 179.796 177.584 0.044 0.000 1.164 30 A CA 1.258 53.320 52.037 0.042 0.000 0.644 30 A CB -0.646 18.383 19.000 0.048 0.000 0.805 30 A HN 0.342 nan 8.150 nan 0.000 0.449 31 I N -0.631 119.967 120.570 0.047 0.000 2.179 31 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 31 I C 2.398 178.539 176.117 0.040 0.000 1.088 31 I CA 1.661 62.989 61.300 0.047 0.000 1.357 31 I CB -0.337 37.687 38.000 0.039 0.000 1.051 31 I HN 0.243 nan 8.210 nan 0.000 0.409 32 K N 0.377 120.798 120.400 0.036 0.000 2.152 32 K HA -0.256 4.064 4.320 -0.000 0.000 0.206 32 K C 2.163 178.780 176.600 0.029 0.000 1.048 32 K CA 1.271 57.577 56.287 0.032 0.000 0.933 32 K CB -0.181 32.337 32.500 0.031 0.000 0.721 32 K HN 0.380 nan 8.250 nan 0.000 0.447 33 Q N 0.609 120.426 119.800 0.027 0.000 2.230 33 Q HA -0.039 4.301 4.340 -0.000 0.000 0.202 33 Q C 0.725 176.740 176.000 0.025 0.000 0.963 33 Q CA 0.638 56.454 55.803 0.022 0.000 0.866 33 Q CB 0.106 28.854 28.738 0.018 0.000 0.931 33 Q HN 0.259 nan 8.270 nan 0.000 0.452 34 G N 0.389 109.209 108.800 0.033 0.000 2.616 34 G HA2 0.171 4.131 3.960 -0.000 0.000 0.268 34 G HA3 0.171 4.131 3.960 -0.000 0.000 0.268 34 G C -0.677 174.246 174.900 0.038 0.000 1.213 34 G CA -0.345 44.777 45.100 0.037 0.000 0.926 34 G HN 0.216 nan 8.290 nan 0.000 0.523 35 S N -1.983 113.743 115.700 0.043 0.000 2.589 35 S HA 0.218 4.687 4.470 -0.000 0.000 0.265 35 S C 0.397 175.026 174.600 0.048 0.000 1.342 35 S CA -0.483 57.745 58.200 0.047 0.000 1.005 35 S CB 1.042 64.277 63.200 0.058 0.000 0.909 35 S HN 0.713 nan 8.310 nan 0.000 0.555 36 V N 2.440 122.381 119.914 0.045 0.000 2.686 36 V HA 0.670 4.790 4.120 -0.000 0.000 0.295 36 V C 0.174 176.294 176.094 0.044 0.000 1.057 36 V CA 0.281 62.606 62.300 0.042 0.000 1.012 36 V CB 1.555 33.398 31.823 0.033 0.000 1.006 36 V HN 0.979 nan 8.190 nan 0.000 0.477 37 T N 4.300 118.882 114.554 0.046 0.000 2.923 37 T HA 0.652 5.002 4.350 -0.000 0.000 0.311 37 T C -1.496 173.234 174.700 0.050 0.000 1.183 37 T CA -0.360 61.768 62.100 0.047 0.000 1.020 37 T CB 1.502 70.403 68.868 0.056 0.000 1.165 37 T HN 0.648 nan 8.240 nan 0.000 0.482 38 V N 2.191 122.133 119.914 0.047 0.000 2.823 38 V HA 0.951 5.071 4.120 -0.000 0.000 0.312 38 V C 0.591 176.723 176.094 0.062 0.000 1.072 38 V CA -0.649 61.684 62.300 0.057 0.000 0.937 38 V CB 2.057 33.909 31.823 0.049 0.000 1.013 38 V HN 1.130 nan 8.190 nan 0.000 0.430 39 G N 2.658 111.504 108.800 0.077 0.000 2.638 39 G HA2 0.839 4.799 3.960 -0.000 0.000 0.302 39 G HA3 0.839 4.799 3.960 -0.000 0.000 0.302 39 G C -1.420 173.538 174.900 0.096 0.000 1.365 39 G CA -0.642 44.508 45.100 0.083 0.000 0.987 39 G HN 1.157 nan 8.290 nan 0.000 0.495 40 L N -0.353 120.928 121.223 0.097 0.000 2.591 40 L HA 0.917 5.257 4.340 -0.000 0.000 0.257 40 L C -0.956 175.982 176.870 0.113 0.000 0.935 40 L CA -1.373 53.535 54.840 0.113 0.000 0.873 40 L CB 2.349 44.474 42.059 0.110 0.000 1.397 40 L HN 0.822 nan 8.230 nan 0.000 0.414 41 R N 1.125 121.705 120.500 0.134 0.000 2.795 41 R HA 0.869 5.209 4.340 -0.000 0.000 0.275 41 R C -0.683 175.704 176.300 0.144 0.000 0.981 41 R CA -0.024 56.157 56.100 0.136 0.000 0.917 41 R CB 2.091 32.465 30.300 0.123 0.000 1.202 41 R HN 0.925 nan 8.270 nan 0.000 0.469 42 S N 0.732 116.514 115.700 0.136 0.000 2.589 42 S HA 0.308 4.778 4.470 -0.000 0.000 0.272 42 S C 0.236 174.914 174.600 0.130 0.000 1.096 42 S CA -0.875 57.398 58.200 0.122 0.000 0.985 42 S CB 0.534 63.803 63.200 0.114 0.000 1.278 42 S HN 0.721 nan 8.310 nan 0.000 0.528 43 N N 0.803 119.575 118.700 0.120 0.000 2.299 43 N HA 0.109 4.849 4.740 -0.000 0.000 0.187 43 N C 1.165 176.762 175.510 0.145 0.000 1.099 43 N CA 1.186 54.299 53.050 0.106 0.000 0.867 43 N CB 0.317 38.854 38.487 0.085 0.000 0.974 43 N HN 0.857 nan 8.380 nan 0.000 0.477 44 T N -3.409 111.258 114.554 0.188 0.000 2.964 44 T HA 0.205 4.555 4.350 -0.000 0.000 0.249 44 T C 0.347 175.064 174.700 0.029 0.000 1.000 44 T CA 0.266 62.471 62.100 0.175 0.000 0.992 44 T CB 0.451 69.451 68.868 0.221 0.000 1.087 44 T HN -0.007 nan 8.240 nan 0.000 0.489 45 H N 0.439 119.554 119.070 0.074 0.000 2.941 45 H HA 0.851 5.407 4.556 -0.000 0.000 0.344 45 H C -1.030 174.348 175.328 0.083 0.000 1.235 45 H CA -0.569 55.514 56.048 0.057 0.000 1.149 45 H CB 1.892 31.660 29.762 0.010 0.000 1.885 45 H HN 0.434 nan 8.280 nan 0.000 0.558 46 A N 0.966 123.919 122.820 0.221 0.000 2.427 46 A HA 0.676 4.996 4.320 -0.000 0.000 0.298 46 A C -1.394 176.257 177.584 0.112 0.000 1.036 46 A CA -0.554 51.576 52.037 0.155 0.000 0.701 46 A CB 0.948 20.044 19.000 0.159 0.000 1.250 46 A HN 0.369 nan 8.150 nan 0.000 0.412 47 V N 1.972 121.932 119.914 0.076 0.000 2.960 47 V HA 0.663 4.783 4.120 -0.000 0.000 0.315 47 V C -0.402 175.709 176.094 0.029 0.000 1.087 47 V CA -0.686 61.627 62.300 0.022 0.000 0.982 47 V CB 1.936 33.751 31.823 -0.013 0.000 1.039 47 V HN 0.794 nan 8.190 nan 0.000 0.437 48 L N 2.427 123.647 121.223 -0.006 0.000 2.410 48 L HA 0.727 5.067 4.340 -0.000 0.000 0.270 48 L C -1.339 175.521 176.870 -0.016 0.000 0.983 48 L CA -0.646 54.203 54.840 0.016 0.000 0.822 48 L CB 2.226 44.312 42.059 0.046 0.000 1.285 48 L HN 0.405 nan 8.230 nan 0.000 0.409 49 V N 2.056 121.969 119.914 -0.002 0.000 2.638 49 V HA 0.856 4.976 4.120 -0.000 0.000 0.306 49 V C -0.366 175.733 176.094 0.009 0.000 1.052 49 V CA -0.508 61.783 62.300 -0.015 0.000 0.885 49 V CB 1.810 33.616 31.823 -0.028 0.000 0.999 49 V HN 0.845 nan 8.190 nan 0.000 0.424 50 A N 4.014 126.842 122.820 0.012 0.000 2.486 50 A HA 0.851 5.171 4.320 -0.000 0.000 0.300 50 A C -1.410 176.193 177.584 0.031 0.000 1.048 50 A CA -0.611 51.444 52.037 0.030 0.000 0.696 50 A CB 1.667 20.693 19.000 0.043 0.000 1.278 50 A HN 0.881 nan 8.150 nan 0.000 0.405 51 L N 1.950 123.197 121.223 0.040 0.000 2.281 51 L HA 0.408 4.748 4.340 -0.000 0.000 0.285 51 L C 0.153 177.075 176.870 0.088 0.000 1.074 51 L CA 0.237 55.108 54.840 0.053 0.000 0.817 51 L CB 0.452 42.542 42.059 0.052 0.000 1.168 51 L HN 0.664 nan 8.230 nan 0.000 0.434 52 K N 4.835 125.306 120.400 0.118 0.000 2.144 52 K HA 0.398 4.718 4.320 -0.000 0.000 0.270 52 K C -0.504 176.302 176.600 0.345 0.000 1.005 52 K CA -0.626 55.780 56.287 0.198 0.000 0.932 52 K CB 1.141 33.760 32.500 0.200 0.000 1.021 52 K HN 0.522 nan 8.250 nan 0.000 0.462 53 R N 2.809 123.441 120.500 0.221 0.000 2.393 53 R HA 0.118 4.458 4.340 -0.000 0.000 0.315 53 R C -0.428 175.765 176.300 -0.179 0.000 0.952 53 R CA -0.688 55.453 56.100 0.068 0.000 0.842 53 R CB 0.625 30.941 30.300 0.027 0.000 1.163 53 R HN 0.767 nan 8.270 nan 0.000 0.450 54 N N 3.464 121.777 118.700 -0.644 0.000 2.413 54 N HA 0.201 4.941 4.740 -0.000 0.000 0.266 54 N C -0.116 175.194 175.510 -0.334 0.000 1.238 54 N CA -0.196 52.406 53.050 -0.747 0.000 0.972 54 N CB 1.302 38.991 38.487 -1.330 0.000 1.210 54 N HN 0.532 nan 8.380 nan 0.000 0.547 55 A N -0.851 121.829 122.820 -0.235 0.000 1.984 55 A HA 0.228 4.548 4.320 -0.000 0.000 0.203 55 A C 0.167 177.686 177.584 -0.109 0.000 1.292 55 A CA 0.623 52.583 52.037 -0.130 0.000 0.782 55 A CB 0.010 18.959 19.000 -0.084 0.000 0.924 55 A HN 0.704 nan 8.150 nan 0.000 0.475 56 D N -2.200 118.133 120.400 -0.112 0.000 2.614 56 D HA 0.384 5.024 4.640 -0.000 0.000 0.264 56 D C -0.397 175.855 176.300 -0.080 0.000 1.092 56 D CA -0.339 53.618 54.000 -0.073 0.000 1.071 56 D CB 1.311 42.085 40.800 -0.043 0.000 1.443 56 D HN 0.011 nan 8.370 nan 0.000 0.528 57 E N -0.237 119.942 120.200 -0.036 0.000 2.489 57 E HA 0.099 4.449 4.350 -0.000 0.000 0.193 57 E C 0.580 177.186 176.600 0.010 0.000 1.057 57 E CA 0.260 56.657 56.400 -0.005 0.000 0.866 57 E CB 0.031 29.740 29.700 0.014 0.000 0.916 57 E HN 0.063 nan 8.360 nan 0.000 0.500 58 L N -0.061 121.158 121.223 -0.006 0.000 2.910 58 L HA 0.336 4.676 4.340 -0.000 0.000 0.252 58 L C -0.114 176.756 176.870 0.001 0.000 1.195 58 L CA -0.126 54.716 54.840 0.004 0.000 1.003 58 L CB 0.169 42.227 42.059 -0.000 0.000 1.328 58 L HN 0.066 nan 8.230 nan 0.000 0.540 59 S N -2.835 112.857 115.700 -0.013 0.000 2.732 59 S HA 0.760 5.230 4.470 -0.000 0.000 0.293 59 S C 0.019 174.626 174.600 0.012 0.000 1.159 59 S CA -0.103 58.090 58.200 -0.013 0.000 0.847 59 S CB 1.222 64.395 63.200 -0.044 0.000 1.169 59 S HN 0.158 nan 8.310 nan 0.000 0.501 64 Q N 4.231 124.100 119.800 0.115 0.000 2.436 64 Q HA -0.024 4.316 4.340 -0.000 0.000 0.326 64 Q C -0.156 175.903 176.000 0.099 0.000 1.079 64 Q CA 0.307 56.161 55.803 0.084 0.000 1.049 64 Q CB 0.550 29.320 28.738 0.053 0.000 1.047 64 Q HN 0.589 nan 8.270 nan 0.000 0.386 65 K N 3.623 124.072 120.400 0.082 0.000 2.412 65 K HA 0.024 4.344 4.320 -0.000 0.000 0.281 65 K C -0.158 176.483 176.600 0.070 0.000 1.027 65 K CA 0.148 56.480 56.287 0.075 0.000 0.989 65 K CB 0.888 33.426 32.500 0.064 0.000 0.935 65 K HN 0.451 nan 8.250 nan 0.000 0.475 66 K N 2.569 123.012 120.400 0.071 0.000 2.373 66 K HA 0.234 4.554 4.320 -0.000 0.000 0.200 66 K C -0.005 176.638 176.600 0.071 0.000 1.054 66 K CA -0.046 56.282 56.287 0.068 0.000 1.065 66 K CB 0.351 32.893 32.500 0.070 0.000 0.886 66 K HN 0.588 nan 8.250 nan 0.000 0.546 67 I N 1.801 122.417 120.570 0.077 0.000 2.474 67 I HA 0.402 4.572 4.170 -0.000 0.000 0.294 67 I C -0.477 175.709 176.117 0.115 0.000 1.005 67 I CA -0.954 60.410 61.300 0.107 0.000 1.113 67 I CB 1.752 39.821 38.000 0.115 0.000 1.289 67 I HN -0.172 nan 8.210 nan 0.000 0.436 68 I N 5.051 125.690 120.570 0.116 0.000 2.582 68 I HA 0.322 4.492 4.170 -0.000 0.000 0.292 68 I C -0.366 175.752 176.117 0.001 0.000 1.066 68 I CA -0.799 60.539 61.300 0.063 0.000 1.053 68 I CB 2.381 40.381 38.000 -0.000 0.000 1.241 68 I HN 0.495 nan 8.210 nan 0.000 0.421 69 K N 4.174 124.571 120.400 -0.005 0.000 2.201 69 K HA 0.339 4.659 4.320 -0.000 0.000 0.278 69 K C -0.087 176.338 176.600 -0.292 0.000 1.027 69 K CA -0.424 55.713 56.287 -0.250 0.000 0.909 69 K CB 1.372 33.911 32.500 0.065 0.000 1.062 69 K HN 0.791 nan 8.250 nan 0.000 0.465 70 C N 2.914 121.935 119.300 -0.464 0.000 2.513 70 C HA 0.231 4.691 4.460 -0.000 0.000 0.292 70 C C 0.566 175.419 174.990 -0.229 0.000 1.359 70 C CA 0.122 58.957 59.018 -0.305 0.000 1.778 70 C CB -0.312 27.228 27.740 -0.334 0.000 2.180 70 C HN 0.935 nan 8.230 nan 0.000 0.509 71 D N -1.499 118.741 120.400 -0.266 0.000 2.759 71 D HA 0.155 4.795 4.640 -0.000 0.000 0.321 71 D C 0.146 176.415 176.300 -0.051 0.000 1.267 71 D CA -0.326 53.613 54.000 -0.101 0.000 0.933 71 D CB 0.703 41.491 40.800 -0.021 0.000 1.431 71 D HN -0.127 nan 8.370 nan 0.000 0.504 72 E N -0.665 119.594 120.200 0.098 0.000 2.338 72 E HA -0.134 4.216 4.350 -0.000 0.000 0.197 72 E C 0.833 177.559 176.600 0.209 0.000 1.007 72 E CA 0.967 57.451 56.400 0.139 0.000 0.849 72 E CB -0.251 29.524 29.700 0.125 0.000 0.774 72 E HN 0.564 nan 8.360 nan 0.000 0.506 73 H N -2.585 116.503 119.070 0.031 0.000 2.784 73 H HA 0.515 5.071 4.556 -0.000 0.000 0.273 73 H C 0.482 175.829 175.328 0.031 0.000 1.112 73 H CA -0.350 55.744 56.048 0.077 0.000 1.162 73 H CB 0.484 30.293 29.762 0.078 0.000 1.586 73 H HN -0.124 nan 8.280 nan 0.000 0.548 74 M N 0.954 120.275 119.600 -0.466 0.000 2.470 74 M HA 0.564 5.044 4.480 -0.000 0.000 0.285 74 M C -1.575 174.188 176.300 -0.896 0.000 1.213 74 M CA -0.509 54.463 55.300 -0.548 0.000 0.901 74 M CB 2.554 34.767 32.600 -0.645 0.000 1.718 74 M HN 0.451 nan 8.290 nan 0.000 0.469 75 G N 3.113 111.404 108.800 -0.849 0.000 2.623 75 G HA2 0.713 4.673 3.960 -0.000 0.000 0.290 75 G HA3 0.713 4.673 3.960 -0.000 0.000 0.290 75 G C -2.299 172.450 174.900 -0.253 0.000 1.437 75 G CA -0.774 43.646 45.100 -1.133 0.000 0.798 75 G HN 0.977 nan 8.290 nan 0.000 0.488 76 L N -1.493 119.685 121.223 -0.075 0.000 2.491 76 L HA 0.969 5.309 4.340 -0.000 0.000 0.254 76 L C -0.788 176.138 176.870 0.095 0.000 1.048 76 L CA -0.931 53.928 54.840 0.033 0.000 0.855 76 L CB 1.917 43.948 42.059 -0.046 0.000 1.466 76 L HN 0.870 nan 8.230 nan 0.000 0.409 77 S N 1.604 117.356 115.700 0.087 0.000 2.513 77 S HA 0.775 5.245 4.470 -0.000 0.000 0.299 77 S C -0.581 174.063 174.600 0.074 0.000 1.087 77 S CA -0.788 57.463 58.200 0.084 0.000 1.012 77 S CB 1.756 65.007 63.200 0.085 0.000 1.044 77 S HN 0.856 nan 8.310 nan 0.000 0.485 78 L N -0.160 121.105 121.223 0.071 0.000 2.331 78 L HA 1.044 5.384 4.340 -0.000 0.000 0.275 78 L C -0.452 176.464 176.870 0.078 0.000 1.022 78 L CA -1.093 53.792 54.840 0.076 0.000 0.812 78 L CB 1.482 43.580 42.059 0.066 0.000 1.257 78 L HN 0.877 nan 8.230 nan 0.000 0.435 79 A N 1.744 124.615 122.820 0.086 0.000 2.569 79 A HA 0.894 5.214 4.320 -0.000 0.000 0.282 79 A C 0.102 177.733 177.584 0.077 0.000 1.165 79 A CA 0.292 52.374 52.037 0.075 0.000 0.747 79 A CB 0.345 19.387 19.000 0.070 0.000 1.215 79 A HN 1.663 nan 8.150 nan 0.000 0.431 80 G N 0.412 109.253 108.800 0.069 0.000 2.240 80 G HA2 0.188 4.148 3.960 -0.000 0.000 0.199 80 G HA3 0.188 4.148 3.960 -0.000 0.000 0.199 80 G C -0.935 174.005 174.900 0.067 0.000 1.342 80 G CA -0.621 44.520 45.100 0.069 0.000 1.145 80 G HN 1.013 nan 8.290 nan 0.000 0.477 81 L N 2.013 123.281 121.223 0.076 0.000 2.530 81 L HA 0.420 4.760 4.340 -0.000 0.000 0.273 81 L C 2.121 179.037 176.870 0.077 0.000 1.141 81 L CA 0.420 55.302 54.840 0.071 0.000 0.905 81 L CB 0.957 43.062 42.059 0.077 0.000 1.202 81 L HN 0.941 nan 8.230 nan 0.000 0.473 82 A N 6.270 129.126 122.820 0.060 0.000 1.883 82 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 82 A C -0.373 177.247 177.584 0.059 0.000 1.186 82 A CA 1.335 53.406 52.037 0.057 0.000 0.624 82 A CB -1.369 17.658 19.000 0.046 0.000 0.822 82 A HN 0.664 nan 8.150 nan 0.000 0.444 83 P HA -0.159 nan 4.420 nan 0.000 0.215 83 P C 0.414 177.766 177.300 0.086 0.000 1.157 83 P CA 1.666 64.801 63.100 0.059 0.000 0.874 83 P CB -0.166 31.564 31.700 0.050 0.000 0.790 84 D N -1.204 119.267 120.400 0.119 0.000 2.218 84 D HA -0.112 4.528 4.640 -0.000 0.000 0.204 84 D C 1.915 178.291 176.300 0.127 0.000 0.976 84 D CA 1.371 55.492 54.000 0.202 0.000 0.853 84 D CB -0.726 40.247 40.800 0.290 0.000 0.939 84 D HN 0.108 nan 8.370 nan 0.000 0.481 85 A N 0.389 123.258 122.820 0.081 0.000 1.929 85 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 85 A C 2.135 179.722 177.584 0.005 0.000 1.176 85 A CA 1.166 53.221 52.037 0.028 0.000 0.628 85 A CB -0.348 18.676 19.000 0.040 0.000 0.816 85 A HN 0.102 nan 8.150 nan 0.000 0.444 86 R N -0.236 120.281 120.500 0.029 0.000 2.082 86 R HA -0.125 4.215 4.340 -0.000 0.000 0.234 86 R C 1.940 178.252 176.300 0.019 0.000 1.136 86 R CA 2.051 58.164 56.100 0.021 0.000 0.935 86 R CB -0.635 29.684 30.300 0.032 0.000 0.842 86 R HN 0.228 nan 8.270 nan 0.000 0.430 87 V N 1.404 121.345 119.914 0.045 0.000 2.317 87 V HA -0.291 3.829 4.120 -0.000 0.000 0.251 87 V C 2.327 178.421 176.094 0.001 0.000 1.065 87 V CA 1.945 64.279 62.300 0.056 0.000 1.049 87 V CB -0.384 31.519 31.823 0.133 0.000 0.651 87 V HN 0.382 nan 8.190 nan 0.000 0.450 88 L N 0.163 121.337 121.223 -0.081 0.000 2.179 88 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 88 L C 2.648 179.450 176.870 -0.114 0.000 1.096 88 L CA 1.423 56.148 54.840 -0.192 0.000 0.779 88 L CB -0.542 41.285 42.059 -0.387 0.000 0.922 88 L HN 0.533 nan 8.230 nan 0.000 0.443 89 S N -0.823 114.824 115.700 -0.088 0.000 2.368 89 S HA -0.200 4.270 4.470 -0.000 0.000 0.224 89 S C 1.769 176.331 174.600 -0.063 0.000 1.029 89 S CA 1.144 59.290 58.200 -0.089 0.000 0.988 89 S CB -0.656 62.502 63.200 -0.072 0.000 0.838 89 S HN 0.430 nan 8.310 nan 0.000 0.462 90 N N 0.653 119.338 118.700 -0.025 0.000 2.036 90 N HA -0.227 4.513 4.740 -0.000 0.000 0.195 90 N C 1.727 177.230 175.510 -0.011 0.000 1.037 90 N CA 1.847 54.891 53.050 -0.010 0.000 0.855 90 N CB -0.395 38.104 38.487 0.020 0.000 1.033 90 N HN 0.589 nan 8.380 nan 0.000 0.423 91 Y N 1.160 121.403 120.300 -0.095 0.000 2.165 91 Y HA -0.206 4.344 4.550 -0.000 0.000 0.286 91 Y C 2.346 178.177 175.900 -0.115 0.000 1.155 91 Y CA 1.237 59.276 58.100 -0.102 0.000 1.164 91 Y CB -0.384 37.996 38.460 -0.132 0.000 0.978 91 Y HN 0.078 nan 8.280 nan 0.000 0.513 92 L N 0.602 121.764 121.223 -0.101 0.000 2.201 92 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 92 L C 2.335 179.081 176.870 -0.207 0.000 1.105 92 L CA 1.492 56.219 54.840 -0.187 0.000 0.775 92 L CB -0.560 41.406 42.059 -0.155 0.000 0.913 92 L HN 0.127 nan 8.230 nan 0.000 0.440 93 R N -1.233 119.171 120.500 -0.160 0.000 2.066 93 R HA -0.147 4.192 4.340 -0.000 0.000 0.232 93 R C 2.220 178.444 176.300 -0.126 0.000 1.131 93 R CA 1.735 57.758 56.100 -0.128 0.000 0.955 93 R CB -0.323 29.924 30.300 -0.088 0.000 0.851 93 R HN 0.512 nan 8.270 nan 0.000 0.432 94 Q N 0.132 119.836 119.800 -0.160 0.000 2.030 94 Q HA -0.195 4.144 4.340 -0.000 0.000 0.204 94 Q C 2.189 178.088 176.000 -0.167 0.000 0.986 94 Q CA 1.174 56.888 55.803 -0.149 0.000 0.843 94 Q CB -0.053 28.579 28.738 -0.178 0.000 0.904 94 Q HN 0.269 nan 8.270 nan 0.000 0.420 95 Q N -0.077 119.519 119.800 -0.340 0.000 2.181 95 Q HA -0.157 4.183 4.340 -0.000 0.000 0.205 95 Q C 2.148 178.095 176.000 -0.087 0.000 0.980 95 Q CA 1.010 56.646 55.803 -0.279 0.000 0.862 95 Q CB -0.550 27.932 28.738 -0.426 0.000 0.905 95 Q HN 0.443 nan 8.270 nan 0.000 0.429 96 C N 0.424 119.671 119.300 -0.087 0.000 2.457 96 C HA -0.040 4.420 4.460 -0.000 0.000 0.278 96 C C 2.526 177.543 174.990 0.044 0.000 1.309 96 C CA 0.244 59.258 59.018 -0.006 0.000 1.735 96 C CB -1.143 26.575 27.740 -0.036 0.000 1.992 96 C HN 0.603 nan 8.230 nan 0.000 0.493 97 N N -0.757 117.957 118.700 0.025 0.000 2.039 97 N HA -0.202 4.538 4.740 -0.000 0.000 0.193 97 N C 1.772 177.336 175.510 0.089 0.000 1.044 97 N CA 1.500 54.575 53.050 0.041 0.000 0.847 97 N CB -0.298 38.203 38.487 0.024 0.000 1.030 97 N HN 0.624 nan 8.380 nan 0.000 0.422 98 Y N 1.541 121.828 120.300 -0.021 0.000 2.081 98 Y HA -0.279 4.271 4.550 -0.000 0.000 0.280 98 Y C 2.903 178.854 175.900 0.084 0.000 1.163 98 Y CA 1.918 60.029 58.100 0.017 0.000 1.135 98 Y CB -0.653 37.809 38.460 0.004 0.000 0.970 98 Y HN -0.001 nan 8.280 nan 0.000 0.498 99 S N -0.938 114.938 115.700 0.294 0.000 2.374 99 S HA -0.245 4.225 4.470 -0.000 0.000 0.227 99 S C 2.242 176.928 174.600 0.144 0.000 1.037 99 S CA 1.659 60.002 58.200 0.238 0.000 1.024 99 S CB -0.610 62.664 63.200 0.125 0.000 0.861 99 S HN 0.595 nan 8.310 nan 0.000 0.456 100 S N 1.322 117.064 115.700 0.071 0.000 2.338 100 S HA 0.026 4.496 4.470 -0.000 0.000 0.218 100 S C 1.837 176.423 174.600 -0.023 0.000 1.032 100 S CA 1.401 59.614 58.200 0.022 0.000 0.999 100 S CB -0.536 62.671 63.200 0.012 0.000 0.905 100 S HN 0.453 nan 8.310 nan 0.000 0.439 101 L N 1.064 122.251 121.223 -0.061 0.000 2.012 101 L HA -0.094 4.246 4.340 -0.000 0.000 0.210 101 L C 2.278 179.021 176.870 -0.213 0.000 1.073 101 L CA 1.099 55.866 54.840 -0.123 0.000 0.748 101 L CB -0.835 41.147 42.059 -0.128 0.000 0.891 101 L HN 0.215 nan 8.230 nan 0.000 0.431 102 V N -1.762 117.951 119.914 -0.335 0.000 2.649 102 V HA -0.108 4.012 4.120 -0.000 0.000 0.248 102 V C 1.535 177.255 176.094 -0.623 0.000 1.054 102 V CA 1.392 63.358 62.300 -0.555 0.000 1.073 102 V CB -0.248 31.028 31.823 -0.912 0.000 0.699 102 V HN 0.260 nan 8.190 nan 0.000 0.463 103 F N -0.805 119.053 119.950 -0.153 0.000 2.706 103 F HA 0.370 4.897 4.527 -0.000 0.000 0.313 103 F C 1.109 176.868 175.800 -0.069 0.000 1.096 103 F CA -0.219 57.730 58.000 -0.086 0.000 1.219 103 F CB -0.317 38.653 39.000 -0.050 0.000 1.051 103 F HN 0.120 nan 8.300 nan 0.000 0.568 104 N N 2.082 120.811 118.700 0.049 0.000 2.705 104 N HA -0.257 4.483 4.740 -0.000 0.000 0.255 104 N C -0.091 175.440 175.510 0.035 0.000 1.008 104 N CA 0.128 53.188 53.050 0.016 0.000 0.742 104 N CB -0.336 38.145 38.487 -0.010 0.000 0.906 104 N HN 0.386 nan 8.380 nan 0.000 0.541 105 R N 1.188 121.719 120.500 0.052 0.000 2.574 105 R HA 0.274 4.614 4.340 -0.000 0.000 0.288 105 R C -1.094 175.185 176.300 -0.035 0.000 1.004 105 R CA -0.708 55.399 56.100 0.011 0.000 0.895 105 R CB 1.083 31.406 30.300 0.038 0.000 1.191 105 R HN 0.068 nan 8.270 nan 0.000 0.444 106 K N 3.357 123.683 120.400 -0.124 0.000 2.339 106 K HA 0.102 4.422 4.320 -0.000 0.000 0.286 106 K C -0.184 176.364 176.600 -0.087 0.000 1.050 106 K CA -0.526 55.604 56.287 -0.262 0.000 0.956 106 K CB 0.697 32.795 32.500 -0.670 0.000 0.990 106 K HN 0.317 nan 8.250 nan 0.000 0.475 107 L N 3.481 124.759 121.223 0.091 0.000 2.601 107 L HA -0.020 4.320 4.340 -0.000 0.000 0.277 107 L C -0.240 176.703 176.870 0.121 0.000 1.219 107 L CA 0.620 55.516 54.840 0.093 0.000 0.915 107 L CB -0.046 42.059 42.059 0.075 0.000 1.160 107 L HN 0.727 nan 8.230 nan 0.000 0.494 108 A N 5.020 127.825 122.820 -0.026 0.000 2.450 108 A HA 0.318 4.638 4.320 -0.000 0.000 0.255 108 A C 1.287 178.774 177.584 -0.161 0.000 1.096 108 A CA -0.072 51.909 52.037 -0.093 0.000 0.778 108 A CB 0.356 19.264 19.000 -0.153 0.000 1.031 108 A HN 0.806 nan 8.150 nan 0.000 0.494 109 V N 2.408 122.197 119.914 -0.208 0.000 2.332 109 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 109 V C 2.487 178.393 176.094 -0.314 0.000 1.055 109 V CA 2.613 64.764 62.300 -0.249 0.000 1.038 109 V CB -0.950 30.726 31.823 -0.245 0.000 0.651 109 V HN 1.120 nan 8.190 nan 0.000 0.450 110 E N 0.357 120.302 120.200 -0.425 0.000 2.118 110 E HA -0.282 4.067 4.350 -0.000 0.000 0.195 110 E C 2.377 178.577 176.600 -0.665 0.000 0.992 110 E CA 1.748 57.862 56.400 -0.476 0.000 0.804 110 E CB -0.189 29.251 29.700 -0.432 0.000 0.741 110 E HN 0.507 nan 8.360 nan 0.000 0.458 111 R N -0.444 119.774 120.500 -0.470 0.000 2.093 111 R HA 0.021 4.361 4.340 -0.000 0.000 0.224 111 R C 2.240 178.406 176.300 -0.224 0.000 1.101 111 R CA 1.008 56.879 56.100 -0.383 0.000 0.979 111 R CB -0.236 29.940 30.300 -0.206 0.000 0.877 111 R HN 0.250 nan 8.270 nan 0.000 0.441 112 A N 0.293 122.997 122.820 -0.194 0.000 1.940 112 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 112 A C 2.208 179.731 177.584 -0.103 0.000 1.176 112 A CA 1.811 53.766 52.037 -0.137 0.000 0.631 112 A CB -1.175 17.729 19.000 -0.160 0.000 0.814 112 A HN 0.562 nan 8.150 nan 0.000 0.446 113 G N -0.915 107.805 108.800 -0.134 0.000 2.484 113 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.215 113 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.215 113 G C 1.374 176.327 174.900 0.089 0.000 1.219 113 G CA 1.156 46.236 45.100 -0.033 0.000 0.791 113 G HN 0.603 nan 8.290 nan 0.000 0.550 114 H N 0.622 119.680 119.070 -0.019 0.000 2.394 114 H HA -0.058 4.498 4.556 -0.000 0.000 0.297 114 H C 2.645 177.977 175.328 0.006 0.000 1.113 114 H CA 1.161 57.204 56.048 -0.008 0.000 1.277 114 H CB -0.654 29.094 29.762 -0.023 0.000 1.370 114 H HN 0.290 nan 8.280 nan 0.000 0.506 115 L N -0.535 120.768 121.223 0.133 0.000 2.072 115 L HA -0.116 4.224 4.340 -0.000 0.000 0.205 115 L C 2.565 179.494 176.870 0.098 0.000 1.079 115 L CA 0.626 55.546 54.840 0.134 0.000 0.752 115 L CB -0.402 41.748 42.059 0.151 0.000 0.906 115 L HN 0.172 nan 8.230 nan 0.000 0.436 116 L N -0.758 120.486 121.223 0.035 0.000 1.994 116 L HA -0.293 4.047 4.340 -0.000 0.000 0.208 116 L C 2.971 179.852 176.870 0.019 0.000 1.071 116 L CA 1.366 56.143 54.840 -0.104 0.000 0.745 116 L CB -0.567 41.325 42.059 -0.278 0.000 0.892 116 L HN 0.495 nan 8.230 nan 0.000 0.431 117 C N 0.730 120.113 119.300 0.138 0.000 2.376 117 C HA -0.258 4.202 4.460 -0.000 0.000 0.275 117 C C 2.427 177.469 174.990 0.085 0.000 1.200 117 C CA 1.740 60.859 59.018 0.168 0.000 1.756 117 C CB -0.840 26.975 27.740 0.124 0.000 2.050 117 C HN 0.555 nan 8.230 nan 0.000 0.460 118 D N -0.019 120.405 120.400 0.041 0.000 2.218 118 D HA -0.105 4.535 4.640 -0.000 0.000 0.204 118 D C 2.264 178.544 176.300 -0.032 0.000 0.976 118 D CA 0.996 55.000 54.000 0.006 0.000 0.853 118 D CB -0.490 40.315 40.800 0.008 0.000 0.939 118 D HN 0.656 nan 8.370 nan 0.000 0.481 119 K N 0.376 120.714 120.400 -0.103 0.000 2.062 119 K HA -0.006 4.314 4.320 -0.000 0.000 0.205 119 K C 1.992 178.573 176.600 -0.031 0.000 1.051 119 K CA 0.894 57.051 56.287 -0.215 0.000 0.941 119 K CB 0.076 32.231 32.500 -0.575 0.000 0.719 119 K HN 0.016 nan 8.250 nan 0.000 0.440 120 A N 1.342 124.194 122.820 0.053 0.000 1.858 120 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 120 A C 2.079 179.769 177.584 0.178 0.000 1.190 120 A CA 1.383 53.572 52.037 0.253 0.000 0.617 120 A CB -0.749 18.442 19.000 0.319 0.000 0.827 120 A HN 0.374 nan 8.150 nan 0.000 0.443 121 Q N 0.295 120.148 119.800 0.088 0.000 2.242 121 Q HA -0.268 4.072 4.340 -0.000 0.000 0.211 121 Q C 1.864 177.876 176.000 0.020 0.000 0.992 121 Q CA 2.273 58.098 55.803 0.036 0.000 0.889 121 Q CB -0.249 28.498 28.738 0.016 0.000 0.913 121 Q HN 0.759 nan 8.270 nan 0.000 0.422 122 K N -0.127 120.290 120.400 0.029 0.000 2.097 122 K HA -0.072 4.248 4.320 -0.000 0.000 0.206 122 K C 1.676 178.275 176.600 -0.001 0.000 1.049 122 K CA 1.296 57.589 56.287 0.010 0.000 0.933 122 K CB -0.127 32.377 32.500 0.007 0.000 0.717 122 K HN 0.341 nan 8.250 nan 0.000 0.442 123 N N 0.637 119.346 118.700 0.015 0.000 2.521 123 N HA -0.068 4.672 4.740 -0.000 0.000 0.188 123 N C 0.755 176.228 175.510 -0.062 0.000 1.146 123 N CA 1.027 54.046 53.050 -0.051 0.000 0.893 123 N CB 0.299 38.706 38.487 -0.133 0.000 0.975 123 N HN 0.263 nan 8.380 nan 0.000 0.451 124 T N -2.777 111.750 114.554 -0.045 0.000 3.228 124 T HA 0.179 4.529 4.350 -0.000 0.000 0.278 124 T C 0.733 175.366 174.700 -0.112 0.000 1.014 124 T CA -0.356 61.696 62.100 -0.080 0.000 0.904 124 T CB 0.557 69.384 68.868 -0.068 0.000 1.110 124 T HN 0.053 nan 8.240 nan 0.000 0.541 125 Q N -0.400 119.348 119.800 -0.086 0.000 1.921 125 Q HA 0.358 4.698 4.340 -0.000 0.000 0.192 125 Q C -0.591 175.382 176.000 -0.045 0.000 0.755 125 Q CA -0.131 55.617 55.803 -0.092 0.000 0.904 125 Q CB 1.003 29.699 28.738 -0.070 0.000 1.222 125 Q HN 0.334 nan 8.270 nan 0.000 0.417 126 S N 0.392 116.075 115.700 -0.028 0.000 2.475 126 S HA 0.369 4.839 4.470 -0.000 0.000 0.298 126 S C -1.199 173.431 174.600 0.049 0.000 1.119 126 S CA -0.469 57.739 58.200 0.014 0.000 1.085 126 S CB 0.580 63.780 63.200 -0.000 0.000 1.028 126 S HN 0.322 nan 8.310 nan 0.000 0.489 127 Y N 2.624 122.891 120.300 -0.055 0.000 2.578 127 Y HA 0.344 4.894 4.550 -0.000 0.000 0.339 127 Y C 1.514 177.385 175.900 -0.048 0.000 1.231 127 Y CA 1.205 59.276 58.100 -0.049 0.000 1.461 127 Y CB 0.213 38.651 38.460 -0.037 0.000 1.323 127 Y HN 0.944 nan 8.280 nan 0.000 0.590 128 G N 2.868 111.263 108.800 -0.674 0.000 2.284 128 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.268 128 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.268 128 G C 0.695 175.442 174.900 -0.254 0.000 0.980 128 G CA 0.613 45.398 45.100 -0.526 0.000 0.631 128 G HN 1.228 nan 8.290 nan 0.000 0.548 129 G N -0.404 108.290 108.800 -0.177 0.000 2.553 129 G HA2 0.676 4.636 3.960 -0.000 0.000 0.278 129 G HA3 0.676 4.636 3.960 -0.000 0.000 0.278 129 G C 0.132 174.935 174.900 -0.162 0.000 1.349 129 G CA 0.035 45.046 45.100 -0.148 0.000 1.037 129 G HN 1.327 nan 8.290 nan 0.000 0.508 130 R N -0.978 119.409 120.500 -0.188 0.000 2.604 130 R HA 0.459 4.799 4.340 -0.000 0.000 0.270 130 R C -3.254 172.902 176.300 -0.240 0.000 1.052 130 R CA -1.463 54.529 56.100 -0.179 0.000 0.902 130 R CB 1.454 31.660 30.300 -0.155 0.000 1.233 130 R HN 0.254 nan 8.270 nan 0.000 0.455 131 P HA -0.016 nan 4.420 nan 0.000 0.272 131 P C -1.082 176.103 177.300 -0.193 0.000 1.248 131 P CA -0.026 62.996 63.100 -0.130 0.000 0.799 131 P CB 0.235 31.906 31.700 -0.048 0.000 0.997 132 Y N -0.902 119.415 120.300 0.027 0.000 2.301 132 Y HA 0.453 5.003 4.550 -0.000 0.000 0.325 132 Y C 1.584 177.516 175.900 0.053 0.000 1.203 132 Y CA 0.226 58.362 58.100 0.061 0.000 1.255 132 Y CB 0.614 39.158 38.460 0.139 0.000 1.232 132 Y HN 0.335 nan 8.280 nan 0.000 0.501 133 G N 1.945 110.862 108.800 0.194 0.000 4.403 133 G HA2 0.460 4.420 3.960 -0.000 0.000 0.297 133 G HA3 0.460 4.420 3.960 -0.000 0.000 0.297 133 G C -1.470 173.516 174.900 0.143 0.000 1.325 133 G CA -0.222 44.955 45.100 0.129 0.000 1.378 133 G HN 0.501 nan 8.290 nan 0.000 0.595 134 V N -0.085 119.937 119.914 0.180 0.000 3.036 134 V HA 0.809 4.929 4.120 -0.000 0.000 0.288 134 V C -0.114 176.105 176.094 0.209 0.000 1.407 134 V CA -0.080 62.324 62.300 0.172 0.000 0.983 134 V CB 1.946 33.875 31.823 0.177 0.000 1.128 134 V HN 0.618 nan 8.190 nan 0.000 0.439 135 G N 4.284 113.180 108.800 0.160 0.000 2.471 135 G HA2 0.811 4.771 3.960 -0.000 0.000 0.332 135 G HA3 0.811 4.771 3.960 -0.000 0.000 0.332 135 G C -1.519 173.535 174.900 0.257 0.000 1.176 135 G CA -0.766 44.437 45.100 0.172 0.000 0.949 135 G HN 0.887 nan 8.290 nan 0.000 0.488 136 L N -0.127 121.293 121.223 0.328 0.000 2.445 136 L HA 0.462 4.802 4.340 -0.000 0.000 0.262 136 L C -0.776 176.188 176.870 0.157 0.000 0.974 136 L CA -0.699 54.263 54.840 0.204 0.000 0.822 136 L CB 2.533 44.670 42.059 0.129 0.000 1.339 136 L HN 0.219 nan 8.230 nan 0.000 0.409 137 L N 4.066 125.351 121.223 0.104 0.000 2.294 137 L HA 0.570 4.910 4.340 -0.000 0.000 0.283 137 L C -0.690 176.225 176.870 0.074 0.000 1.015 137 L CA -0.359 54.536 54.840 0.092 0.000 0.831 137 L CB 1.540 43.652 42.059 0.089 0.000 1.217 137 L HN 0.463 nan 8.230 nan 0.000 0.420 138 I N 5.078 125.684 120.570 0.059 0.000 2.377 138 I HA 0.490 4.660 4.170 -0.000 0.000 0.293 138 I C -0.034 176.118 176.117 0.058 0.000 0.987 138 I CA -0.605 60.710 61.300 0.026 0.000 1.185 138 I CB 1.796 39.782 38.000 -0.024 0.000 1.341 138 I HN 0.502 nan 8.210 nan 0.000 0.455 139 I N 1.969 122.589 120.570 0.083 0.000 2.892 139 I HA 1.059 5.229 4.170 -0.000 0.000 0.306 139 I C -0.278 175.909 176.117 0.117 0.000 1.078 139 I CA -0.551 60.830 61.300 0.135 0.000 1.032 139 I CB 2.412 40.528 38.000 0.194 0.000 1.229 139 I HN 0.634 nan 8.210 nan 0.000 0.435 140 G N 2.229 111.124 108.800 0.159 0.000 2.616 140 G HA2 0.449 4.409 3.960 -0.000 0.000 0.294 140 G HA3 0.449 4.409 3.960 -0.000 0.000 0.294 140 G C -2.701 172.352 174.900 0.256 0.000 1.489 140 G CA -0.587 44.605 45.100 0.154 0.000 0.836 140 G HN 0.712 nan 8.290 nan 0.000 0.527 141 Y N 1.881 122.274 120.300 0.155 0.000 2.350 141 Y HA 0.582 5.132 4.550 -0.000 0.000 0.338 141 Y C -0.456 175.556 175.900 0.187 0.000 0.961 141 Y CA -0.402 57.775 58.100 0.129 0.000 1.100 141 Y CB 1.769 40.261 38.460 0.054 0.000 1.179 141 Y HN 0.904 nan 8.280 nan 0.000 0.454 142 D N 1.953 122.190 120.400 -0.272 0.000 2.958 142 D HA 0.240 4.880 4.640 -0.000 0.000 0.306 142 D C 0.120 176.269 176.300 -0.252 0.000 1.226 142 D CA -0.682 53.252 54.000 -0.110 0.000 1.032 142 D CB 0.665 41.491 40.800 0.042 0.000 1.400 142 D HN 0.347 nan 8.370 nan 0.000 0.587 143 K N -0.648 119.682 120.400 -0.117 0.000 2.362 143 K HA -0.044 4.276 4.320 -0.000 0.000 0.202 143 K C 0.894 177.432 176.600 -0.103 0.000 1.045 143 K CA 1.590 57.821 56.287 -0.094 0.000 0.936 143 K CB -0.295 32.170 32.500 -0.058 0.000 0.747 143 K HN 0.447 nan 8.250 nan 0.000 0.467 144 S N -0.918 114.722 115.700 -0.100 0.000 2.754 144 S HA 0.397 4.867 4.470 -0.000 0.000 0.247 144 S C 0.553 175.046 174.600 -0.178 0.000 1.031 144 S CA -0.193 57.968 58.200 -0.065 0.000 1.014 144 S CB 0.755 63.976 63.200 0.036 0.000 0.918 144 S HN 0.440 nan 8.310 nan 0.000 0.519 145 G N 1.215 109.747 108.800 -0.447 0.000 2.512 145 G HA2 0.285 4.245 3.960 -0.000 0.000 0.210 145 G HA3 0.285 4.245 3.960 -0.000 0.000 0.210 145 G C -0.112 174.351 174.900 -0.728 0.000 1.295 145 G CA -0.450 44.273 45.100 -0.628 0.000 0.934 145 G HN 1.387 nan 8.290 nan 0.000 0.554 146 A N 0.211 122.794 122.820 -0.395 0.000 2.316 146 A HA 0.775 5.095 4.320 -0.000 0.000 0.284 146 A C 0.018 177.271 177.584 -0.552 0.000 1.115 146 A CA 0.077 51.990 52.037 -0.207 0.000 0.812 146 A CB 0.462 19.502 19.000 0.067 0.000 1.064 146 A HN 1.095 nan 8.150 nan 0.000 0.489 147 H N 0.220 119.313 119.070 0.038 0.000 2.961 147 H HA 0.621 5.177 4.556 -0.000 0.000 0.371 147 H C -1.767 173.579 175.328 0.031 0.000 1.190 147 H CA -0.589 55.462 56.048 0.005 0.000 1.138 147 H CB 1.801 31.544 29.762 -0.033 0.000 1.816 147 H HN 0.584 nan 8.280 nan 0.000 0.551 148 L N 2.447 123.761 121.223 0.151 0.000 2.470 148 L HA 0.434 4.774 4.340 -0.000 0.000 0.268 148 L C -2.018 174.898 176.870 0.077 0.000 0.964 148 L CA -0.466 54.437 54.840 0.105 0.000 0.839 148 L CB 1.539 43.656 42.059 0.096 0.000 1.276 148 L HN 0.353 nan 8.230 nan 0.000 0.403 149 L N 3.652 124.914 121.223 0.065 0.000 2.354 149 L HA 0.632 4.972 4.340 -0.000 0.000 0.269 149 L C -0.497 176.420 176.870 0.079 0.000 1.005 149 L CA -0.200 54.674 54.840 0.055 0.000 0.819 149 L CB 2.026 44.103 42.059 0.030 0.000 1.311 149 L HN 0.716 nan 8.230 nan 0.000 0.423 150 E N 2.296 122.549 120.200 0.089 0.000 2.176 150 E HA 0.372 4.722 4.350 -0.000 0.000 0.267 150 E C -1.843 174.848 176.600 0.152 0.000 0.893 150 E CA -0.581 55.883 56.400 0.107 0.000 0.761 150 E CB 1.353 31.095 29.700 0.071 0.000 1.133 150 E HN 0.406 nan 8.360 nan 0.000 0.409 151 F N 3.988 123.942 119.950 0.006 0.000 2.495 151 F HA 0.429 4.956 4.527 -0.000 0.000 0.327 151 F C -1.066 174.737 175.800 0.005 0.000 1.103 151 F CA -0.504 57.494 58.000 -0.002 0.000 0.949 151 F CB 1.422 40.410 39.000 -0.020 0.000 1.142 151 F HN 0.308 nan 8.300 nan 0.000 0.457 152 Q N 6.558 125.871 119.800 -0.812 0.000 2.356 152 Q HA 0.303 4.643 4.340 -0.000 0.000 0.270 152 Q C -2.277 173.123 176.000 -0.999 0.000 1.058 152 Q CA -2.116 53.267 55.803 -0.700 0.000 0.802 152 Q CB 1.891 30.449 28.738 -0.299 0.000 1.303 152 Q HN 0.438 nan 8.270 nan 0.000 0.444 153 P HA -0.180 nan 4.420 nan 0.000 0.224 153 P C 1.053 178.247 177.300 -0.177 0.000 1.142 153 P CA 1.411 64.324 63.100 -0.312 0.000 0.778 153 P CB 0.325 31.995 31.700 -0.050 0.000 0.764 154 S N -2.262 113.315 115.700 -0.204 0.000 2.447 154 S HA 0.053 4.523 4.470 -0.000 0.000 0.233 154 S C 1.813 176.350 174.600 -0.103 0.000 1.006 154 S CA 1.052 59.178 58.200 -0.123 0.000 0.957 154 S CB -1.072 62.061 63.200 -0.112 0.000 0.773 154 S HN 0.293 nan 8.310 nan 0.000 0.507 155 G N 0.978 109.682 108.800 -0.160 0.000 2.229 155 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.189 155 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.189 155 G C -0.296 174.575 174.900 -0.049 0.000 1.000 155 G CA -0.357 44.707 45.100 -0.061 0.000 0.663 155 G HN 0.454 nan 8.290 nan 0.000 0.493 156 N N 0.840 119.476 118.700 -0.106 0.000 2.430 156 N HA 0.451 5.191 4.740 -0.000 0.000 0.265 156 N C -0.336 175.156 175.510 -0.030 0.000 1.100 156 N CA 0.318 53.335 53.050 -0.055 0.000 0.961 156 N CB 2.126 40.577 38.487 -0.060 0.000 1.075 156 N HN 0.138 nan 8.380 nan 0.000 0.478 157 V N 2.054 121.997 119.914 0.049 0.000 2.604 157 V HA 0.486 4.606 4.120 -0.000 0.000 0.305 157 V C 0.134 176.269 176.094 0.069 0.000 1.043 157 V CA -0.516 61.845 62.300 0.102 0.000 0.888 157 V CB 2.065 33.993 31.823 0.174 0.000 0.995 157 V HN 0.589 nan 8.190 nan 0.000 0.429 158 T N 3.220 117.809 114.554 0.059 0.000 2.909 158 T HA 0.433 4.783 4.350 -0.000 0.000 0.299 158 T C -0.857 173.863 174.700 0.033 0.000 1.073 158 T CA -0.567 61.556 62.100 0.038 0.000 0.999 158 T CB 2.205 71.088 68.868 0.026 0.000 1.098 158 T HN 0.773 nan 8.240 nan 0.000 0.477 159 E N 2.407 122.614 120.200 0.012 0.000 2.156 159 E HA 0.630 4.980 4.350 -0.000 0.000 0.279 159 E C -1.227 175.347 176.600 -0.043 0.000 0.965 159 E CA -0.510 55.888 56.400 -0.003 0.000 0.789 159 E CB 0.618 30.313 29.700 -0.008 0.000 1.098 159 E HN 0.416 nan 8.360 nan 0.000 0.397 160 L N 2.932 124.134 121.223 -0.035 0.000 2.277 160 L HA 0.333 4.672 4.340 -0.000 0.000 0.254 160 L C -0.045 176.789 176.870 -0.060 0.000 1.044 160 L CA -0.805 54.002 54.840 -0.055 0.000 0.842 160 L CB 0.736 42.821 42.059 0.044 0.000 1.422 160 L HN 0.590 nan 8.230 nan 0.000 0.422 161 Y N -0.114 120.213 120.300 0.045 0.000 2.420 161 Y HA 0.400 4.950 4.550 -0.000 0.000 0.292 161 Y C 1.160 177.088 175.900 0.047 0.000 1.119 161 Y CA 0.639 58.763 58.100 0.039 0.000 1.229 161 Y CB 0.350 38.825 38.460 0.026 0.000 1.026 161 Y HN 0.592 nan 8.280 nan 0.000 0.554 162 G N -1.999 106.925 108.800 0.207 0.000 2.466 162 G HA2 0.470 4.430 3.960 -0.000 0.000 0.291 162 G HA3 0.470 4.430 3.960 -0.000 0.000 0.291 162 G C -1.258 173.715 174.900 0.122 0.000 1.460 162 G CA 0.006 45.195 45.100 0.148 0.000 0.791 162 G HN -0.061 nan 8.290 nan 0.000 0.505 163 T N -2.012 112.607 114.554 0.108 0.000 2.631 163 T HA 0.752 5.102 4.350 -0.000 0.000 0.294 163 T C -1.623 173.129 174.700 0.088 0.000 1.881 163 T CA 0.827 62.983 62.100 0.095 0.000 0.964 163 T CB 0.736 69.653 68.868 0.082 0.000 1.962 163 T HN 2.498 nan 8.240 nan 0.000 0.496 164 A N 0.896 123.762 122.820 0.077 0.000 2.606 164 A HA 0.922 5.242 4.320 -0.000 0.000 0.293 164 A C -1.320 176.300 177.584 0.060 0.000 1.082 164 A CA -0.488 51.589 52.037 0.068 0.000 0.685 164 A CB 1.098 20.137 19.000 0.066 0.000 1.284 164 A HN 1.563 nan 8.150 nan 0.000 0.408 165 I N -2.199 118.404 120.570 0.056 0.000 3.102 165 I HA 0.950 5.120 4.170 -0.000 0.000 0.310 165 I C 0.201 176.347 176.117 0.049 0.000 1.246 165 I CA -0.369 60.962 61.300 0.051 0.000 0.979 165 I CB 2.023 40.057 38.000 0.055 0.000 1.267 165 I HN 2.209 nan 8.210 nan 0.000 0.451 166 G N 1.544 110.371 108.800 0.045 0.000 2.483 166 G HA2 0.389 4.349 3.960 -0.000 0.000 0.521 166 G HA3 0.389 4.349 3.960 -0.000 0.000 0.521 166 G C -0.481 174.441 174.900 0.037 0.000 1.278 166 G CA -0.342 44.784 45.100 0.042 0.000 0.965 166 G HN 1.673 nan 8.290 nan 0.000 0.504 167 A N -0.234 122.607 122.820 0.034 0.000 2.511 167 A HA 0.620 4.940 4.320 -0.000 0.000 0.242 167 A C 1.551 179.152 177.584 0.028 0.000 1.069 167 A CA 1.542 53.597 52.037 0.029 0.000 0.763 167 A CB -0.307 18.709 19.000 0.026 0.000 1.001 167 A HN 2.004 nan 8.150 nan 0.000 0.498 168 R N 0.593 121.109 120.500 0.027 0.000 4.000 168 R HA -0.250 4.090 4.340 -0.000 0.000 0.362 168 R C 1.570 177.888 176.300 0.029 0.000 1.183 168 R CA 1.097 57.212 56.100 0.026 0.000 1.011 168 R CB -2.663 27.649 30.300 0.022 0.000 1.501 168 R HN 1.145 nan 8.270 nan 0.000 0.553 169 S N 0.321 116.041 115.700 0.033 0.000 2.407 169 S HA -0.325 4.145 4.470 -0.000 0.000 0.235 169 S C 1.743 176.370 174.600 0.045 0.000 1.036 169 S CA 1.569 59.792 58.200 0.039 0.000 1.013 169 S CB -0.121 63.104 63.200 0.042 0.000 0.820 169 S HN 0.415 nan 8.310 nan 0.000 0.476 170 Q N 2.177 122.003 119.800 0.042 0.000 2.297 170 Q HA 0.034 4.374 4.340 -0.000 0.000 0.208 170 Q C 1.918 177.951 176.000 0.055 0.000 0.981 170 Q CA 1.671 57.502 55.803 0.047 0.000 0.876 170 Q CB -1.338 27.424 28.738 0.040 0.000 0.921 170 Q HN 0.661 nan 8.270 nan 0.000 0.446 171 G N -0.095 108.734 108.800 0.048 0.000 2.552 171 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 171 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 171 G C 1.443 176.393 174.900 0.084 0.000 1.240 171 G CA 1.324 46.455 45.100 0.052 0.000 0.796 171 G HN 0.537 nan 8.290 nan 0.000 0.568 172 A N 0.435 123.296 122.820 0.069 0.000 1.940 172 A HA -0.058 4.262 4.320 -0.000 0.000 0.219 172 A C 2.238 179.931 177.584 0.182 0.000 1.176 172 A CA 2.298 54.404 52.037 0.114 0.000 0.631 172 A CB -0.465 18.567 19.000 0.054 0.000 0.814 172 A HN 0.434 nan 8.150 nan 0.000 0.446 173 K N -0.860 119.611 120.400 0.119 0.000 2.063 173 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 173 K C 1.975 178.636 176.600 0.101 0.000 1.048 173 K CA 2.029 58.378 56.287 0.104 0.000 0.928 173 K CB -0.279 32.266 32.500 0.075 0.000 0.713 173 K HN 0.505 nan 8.250 nan 0.000 0.442 174 T N -0.145 114.469 114.554 0.101 0.000 2.857 174 T HA -0.149 4.201 4.350 -0.000 0.000 0.266 174 T C 1.373 176.126 174.700 0.088 0.000 1.048 174 T CA 1.209 63.356 62.100 0.079 0.000 1.139 174 T CB -0.464 68.446 68.868 0.071 0.000 0.874 174 T HN 0.349 nan 8.240 nan 0.000 0.455 175 Y N 2.374 122.686 120.300 0.019 0.000 2.030 175 Y HA -0.202 4.348 4.550 -0.000 0.000 0.274 175 Y C 2.021 177.930 175.900 0.015 0.000 1.153 175 Y CA 1.341 59.451 58.100 0.016 0.000 1.115 175 Y CB -0.748 37.723 38.460 0.017 0.000 0.969 175 Y HN 0.078 nan 8.280 nan 0.000 0.488 176 L N 0.336 121.568 121.223 0.015 0.000 2.043 176 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 176 L C 2.572 179.372 176.870 -0.117 0.000 1.075 176 L CA 1.996 56.781 54.840 -0.092 0.000 0.752 176 L CB -0.770 41.352 42.059 0.104 0.000 0.891 176 L HN 0.367 nan 8.230 nan 0.000 0.432 177 E N -0.401 119.777 120.200 -0.037 0.000 2.273 177 E HA -0.256 4.094 4.350 -0.000 0.000 0.198 177 E C 2.303 178.858 176.600 -0.075 0.000 1.002 177 E CA 0.861 57.244 56.400 -0.029 0.000 0.828 177 E CB 0.179 29.884 29.700 0.009 0.000 0.747 177 E HN 0.198 nan 8.360 nan 0.000 0.491 178 R N 0.004 120.424 120.500 -0.134 0.000 2.121 178 R HA 0.081 4.421 4.340 -0.000 0.000 0.206 178 R C 0.734 176.913 176.300 -0.201 0.000 1.094 178 R CA 0.699 56.715 56.100 -0.141 0.000 1.055 178 R CB -0.406 29.817 30.300 -0.127 0.000 0.964 178 R HN 0.055 nan 8.270 nan 0.000 0.473 179 T N 1.154 115.501 114.554 -0.345 0.000 2.619 179 T HA 0.325 4.675 4.350 -0.000 0.000 0.330 179 T C 0.699 175.268 174.700 -0.219 0.000 1.037 179 T CA 0.528 62.408 62.100 -0.367 0.000 1.005 179 T CB 0.381 68.813 68.868 -0.727 0.000 1.084 179 T HN 0.263 nan 8.240 nan 0.000 0.521 184 G N 2.333 111.196 108.800 0.105 0.000 2.143 184 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.248 184 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.248 184 G C 0.141 175.039 174.900 -0.003 0.000 0.991 184 G CA 0.341 45.491 45.100 0.084 0.000 0.689 184 G HN 0.601 nan 8.290 nan 0.000 0.522 185 N N 0.146 118.794 118.700 -0.086 0.000 2.707 185 N HA 0.352 5.092 4.740 -0.000 0.000 0.249 185 N C -0.783 174.609 175.510 -0.197 0.000 1.299 185 N CA -1.275 51.714 53.050 -0.102 0.000 0.769 185 N CB 1.412 39.874 38.487 -0.043 0.000 1.236 185 N HN 0.023 nan 8.380 nan 0.000 0.524 186 P HA -0.183 nan 4.420 nan 0.000 0.213 186 P C 0.456 177.688 177.300 -0.113 0.000 1.170 186 P CA 1.391 64.278 63.100 -0.356 0.000 0.902 186 P CB 0.347 31.884 31.700 -0.271 0.000 0.789 187 D N -0.357 120.045 120.400 0.003 0.000 2.172 187 D HA -0.183 4.457 4.640 -0.000 0.000 0.196 187 D C 2.061 178.426 176.300 0.108 0.000 0.999 187 D CA 1.065 55.159 54.000 0.156 0.000 0.856 187 D CB -0.504 40.388 40.800 0.153 0.000 0.934 187 D HN 0.316 nan 8.370 nan 0.000 0.453 188 E N 0.208 120.426 120.200 0.029 0.000 2.028 188 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 188 E C 2.436 179.046 176.600 0.017 0.000 0.988 188 E CA 0.158 56.574 56.400 0.026 0.000 0.799 188 E CB -0.408 29.296 29.700 0.005 0.000 0.755 188 E HN 0.319 nan 8.360 nan 0.000 0.447 189 L N 0.963 122.175 121.223 -0.018 0.000 2.013 189 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 189 L C 2.522 179.382 176.870 -0.017 0.000 1.073 189 L CA 1.135 55.968 54.840 -0.011 0.000 0.753 189 L CB -0.322 41.718 42.059 -0.033 0.000 0.890 189 L HN 0.161 nan 8.230 nan 0.000 0.432 190 I N -0.341 120.189 120.570 -0.066 0.000 2.118 190 I HA -0.400 3.770 4.170 -0.000 0.000 0.241 190 I C 2.588 178.664 176.117 -0.068 0.000 1.070 190 I CA 1.553 62.760 61.300 -0.156 0.000 1.327 190 I CB -0.386 37.356 38.000 -0.430 0.000 1.034 190 I HN 0.260 nan 8.210 nan 0.000 0.405 191 K N 0.781 121.201 120.400 0.034 0.000 2.020 191 K HA -0.232 4.088 4.320 -0.000 0.000 0.212 191 K C 2.261 178.894 176.600 0.054 0.000 1.050 191 K CA 1.784 58.117 56.287 0.077 0.000 0.929 191 K CB -0.375 32.183 32.500 0.097 0.000 0.714 191 K HN 0.355 nan 8.250 nan 0.000 0.443 192 A N 1.033 123.895 122.820 0.070 0.000 1.948 192 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 192 A C 2.360 180.020 177.584 0.126 0.000 1.177 192 A CA 2.178 54.292 52.037 0.129 0.000 0.636 192 A CB -1.169 17.899 19.000 0.114 0.000 0.815 192 A HN 0.496 nan 8.150 nan 0.000 0.449 193 G N -0.744 108.089 108.800 0.054 0.000 2.404 193 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.215 193 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.215 193 G C 1.516 176.404 174.900 -0.020 0.000 1.174 193 G CA 1.141 46.258 45.100 0.029 0.000 0.780 193 G HN 0.320 nan 8.290 nan 0.000 0.537 194 V N 0.810 120.703 119.914 -0.034 0.000 2.287 194 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 194 V C 2.557 178.594 176.094 -0.095 0.000 1.053 194 V CA 2.420 64.693 62.300 -0.046 0.000 1.027 194 V CB -0.584 31.234 31.823 -0.008 0.000 0.646 194 V HN 0.562 nan 8.190 nan 0.000 0.447 195 E N 0.199 120.333 120.200 -0.109 0.000 2.021 195 E HA -0.301 4.048 4.350 -0.000 0.000 0.200 195 E C 2.257 178.542 176.600 -0.524 0.000 1.015 195 E CA 1.830 58.087 56.400 -0.239 0.000 0.824 195 E CB -0.431 29.186 29.700 -0.138 0.000 0.762 195 E HN 0.522 nan 8.360 nan 0.000 0.454 196 A N 1.252 123.693 122.820 -0.632 0.000 1.881 196 A HA -0.285 4.035 4.320 -0.000 0.000 0.219 196 A C 2.362 179.766 177.584 -0.300 0.000 1.215 196 A CA 1.997 53.652 52.037 -0.637 0.000 0.648 196 A CB -1.089 17.903 19.000 -0.014 0.000 0.832 196 A HN 0.553 nan 8.150 nan 0.000 0.455 197 I N -0.140 120.339 120.570 -0.151 0.000 2.335 197 I HA -0.241 3.929 4.170 -0.000 0.000 0.251 197 I C 2.243 178.304 176.117 -0.094 0.000 1.129 197 I CA 1.639 62.890 61.300 -0.082 0.000 1.402 197 I CB -0.045 37.930 38.000 -0.041 0.000 1.069 197 I HN 0.306 nan 8.210 nan 0.000 0.424 198 S N 0.087 115.704 115.700 -0.138 0.000 2.419 198 S HA -0.223 4.247 4.470 -0.000 0.000 0.233 198 S C 1.718 176.257 174.600 -0.102 0.000 1.016 198 S CA 0.909 59.044 58.200 -0.108 0.000 0.974 198 S CB -0.184 62.947 63.200 -0.116 0.000 0.786 198 S HN 0.447 nan 8.310 nan 0.000 0.492 199 Q N 1.073 120.783 119.800 -0.150 0.000 2.437 199 Q HA 0.165 4.505 4.340 -0.000 0.000 0.210 199 Q C 0.864 176.845 176.000 -0.032 0.000 0.972 199 Q CA 0.554 56.304 55.803 -0.089 0.000 0.903 199 Q CB -0.068 28.609 28.738 -0.101 0.000 0.967 199 Q HN 0.333 nan 8.270 nan 0.000 0.486 200 S N -0.482 115.200 115.700 -0.029 0.000 2.562 200 S HA 0.338 4.808 4.470 -0.000 0.000 0.246 200 S C -0.209 174.391 174.600 0.000 0.000 1.056 200 S CA -0.268 57.930 58.200 -0.003 0.000 1.042 200 S CB 0.250 63.455 63.200 0.007 0.000 0.822 200 S HN 0.156 nan 8.310 nan 0.000 0.465 201 L N 0.476 121.695 121.223 -0.006 0.000 2.334 201 L HA 0.623 4.963 4.340 -0.000 0.000 0.270 201 L C 1.126 177.999 176.870 0.005 0.000 1.018 201 L CA -0.614 54.227 54.840 0.001 0.000 0.811 201 L CB 1.607 43.662 42.059 -0.006 0.000 1.271 201 L HN 0.097 nan 8.230 nan 0.000 0.443 202 R N -0.541 119.965 120.500 0.010 0.000 3.359 202 R HA 0.002 4.342 4.340 -0.000 0.000 0.098 202 R C 0.727 177.035 176.300 0.014 0.000 0.779 202 R CA -0.008 56.099 56.100 0.011 0.000 1.967 202 R CB 0.009 30.317 30.300 0.012 0.000 1.617 202 R HN 0.761 nan 8.270 nan 0.000 0.469 203 D N 0.904 121.315 120.400 0.018 0.000 2.251 203 D HA -0.165 4.475 4.640 -0.000 0.000 0.215 203 D C 0.334 176.648 176.300 0.023 0.000 1.047 203 D CA 2.112 56.125 54.000 0.022 0.000 0.920 203 D CB 0.307 41.126 40.800 0.032 0.000 1.186 203 D HN 0.298 nan 8.370 nan 0.000 0.482 211 S N 2.765 118.462 115.700 -0.005 0.000 2.614 211 S HA 0.896 5.366 4.470 -0.000 0.000 0.275 211 S C -1.407 173.191 174.600 -0.003 0.000 1.161 211 S CA -0.413 57.792 58.200 0.009 0.000 0.969 211 S CB 0.789 64.003 63.200 0.023 0.000 1.059 211 S HN 0.517 nan 8.310 nan 0.000 0.482 212 I N 2.701 123.267 120.570 -0.007 0.000 2.865 212 I HA 0.805 4.975 4.170 -0.000 0.000 0.302 212 I C -0.426 175.635 176.117 -0.093 0.000 1.140 212 I CA -0.960 60.311 61.300 -0.047 0.000 1.021 212 I CB 2.262 40.208 38.000 -0.090 0.000 1.233 212 I HN 0.728 nan 8.210 nan 0.000 0.427 213 A N 5.540 128.261 122.820 -0.165 0.000 2.515 213 A HA 0.884 5.204 4.320 -0.000 0.000 0.298 213 A C -1.584 175.794 177.584 -0.344 0.000 1.059 213 A CA -0.478 51.334 52.037 -0.375 0.000 0.698 213 A CB 2.156 20.896 19.000 -0.433 0.000 1.289 213 A HN 0.708 nan 8.150 nan 0.000 0.404 214 I N 1.419 121.705 120.570 -0.474 0.000 2.722 214 I HA 0.745 4.915 4.170 -0.000 0.000 0.295 214 I C -1.727 174.250 176.117 -0.234 0.000 1.161 214 I CA -0.894 60.263 61.300 -0.239 0.000 1.032 214 I CB 2.010 39.962 38.000 -0.081 0.000 1.244 214 I HN 0.669 nan 8.210 nan 0.000 0.421 215 V N 6.258 126.162 119.914 -0.016 0.000 3.007 215 V HA 1.049 5.169 4.120 -0.000 0.000 0.311 215 V C -0.412 175.694 176.094 0.021 0.000 1.120 215 V CA 0.419 62.762 62.300 0.073 0.000 0.980 215 V CB 1.910 33.905 31.823 0.287 0.000 1.033 215 V HN 1.047 nan 8.190 nan 0.000 0.429 216 G N 3.228 111.927 108.800 -0.169 0.000 2.342 216 G HA2 0.262 4.222 3.960 -0.000 0.000 0.297 216 G HA3 0.262 4.222 3.960 -0.000 0.000 0.297 216 G C -0.175 174.038 174.900 -1.145 0.000 1.313 216 G CA 0.070 44.767 45.100 -0.671 0.000 0.830 216 G HN 0.847 nan 8.290 nan 0.000 0.506 217 K N -0.850 118.539 120.400 -1.686 0.000 2.005 217 K HA -0.187 4.133 4.320 -0.000 0.000 0.229 217 K C 0.594 176.849 176.600 -0.574 0.000 1.050 217 K CA 2.419 57.940 56.287 -1.276 0.000 0.994 217 K CB -0.060 32.076 32.500 -0.606 0.000 0.736 217 K HN 0.398 nan 8.250 nan 0.000 0.448 218 D N -0.243 119.940 120.400 -0.362 0.000 2.643 218 D HA 0.106 4.746 4.640 -0.000 0.000 0.244 218 D C -0.883 175.353 176.300 -0.107 0.000 1.257 218 D CA 0.231 54.133 54.000 -0.162 0.000 0.831 218 D CB 1.102 41.855 40.800 -0.080 0.000 1.043 218 D HN 0.087 nan 8.370 nan 0.000 0.488 219 T N 2.629 117.089 114.554 -0.156 0.000 2.906 219 T HA 0.298 4.648 4.350 -0.000 0.000 0.302 219 T C -2.624 172.053 174.700 -0.038 0.000 1.002 219 T CA -1.284 60.782 62.100 -0.057 0.000 0.988 219 T CB 2.810 71.686 68.868 0.013 0.000 0.972 219 T HN -0.066 nan 8.240 nan 0.000 0.447 220 P HA 0.185 nan 4.420 nan 0.000 0.271 220 P C -0.094 177.243 177.300 0.061 0.000 1.218 220 P CA -0.651 62.484 63.100 0.058 0.000 0.780 220 P CB 0.615 32.347 31.700 0.053 0.000 0.901 221 F N 3.445 123.382 119.950 -0.022 0.000 2.477 221 F HA 0.003 4.530 4.527 -0.000 0.000 0.392 221 F C 0.171 175.911 175.800 -0.100 0.000 1.028 221 F CA 1.033 59.003 58.000 -0.051 0.000 1.069 221 F CB -0.317 38.660 39.000 -0.038 0.000 0.970 221 F HN 0.222 nan 8.300 nan 0.000 0.540 222 T N 5.513 119.736 114.554 -0.552 0.000 2.861 222 T HA 0.549 4.899 4.350 -0.000 0.000 0.287 222 T C -0.267 173.975 174.700 -0.762 0.000 1.003 222 T CA -0.839 60.943 62.100 -0.531 0.000 0.977 222 T CB 1.574 70.162 68.868 -0.466 0.000 0.996 222 T HN 0.438 nan 8.240 nan 0.000 0.448 223 I N 3.416 123.696 120.570 -0.483 0.000 2.312 223 I HA 0.265 4.435 4.170 -0.000 0.000 0.291 223 I C -0.868 175.099 176.117 -0.250 0.000 1.031 223 I CA -0.745 60.354 61.300 -0.334 0.000 1.293 223 I CB 0.439 38.380 38.000 -0.098 0.000 1.403 223 I HN 0.613 nan 8.210 nan 0.000 0.484 224 Y N 4.602 124.852 120.300 -0.083 0.000 2.331 224 Y HA 0.450 5.000 4.550 -0.000 0.000 0.338 224 Y C -0.251 175.631 175.900 -0.030 0.000 0.976 224 Y CA -1.146 56.929 58.100 -0.041 0.000 1.137 224 Y CB 0.887 39.323 38.460 -0.039 0.000 1.172 224 Y HN 0.420 nan 8.280 nan 0.000 0.478 225 D N 1.137 121.630 120.400 0.154 0.000 2.879 225 D HA 0.512 5.152 4.640 -0.000 0.000 0.236 225 D C 0.672 177.002 176.300 0.049 0.000 1.171 225 D CA 0.589 54.634 54.000 0.074 0.000 0.868 225 D CB 2.286 43.116 40.800 0.049 0.000 1.598 225 D HN 0.691 nan 8.370 nan 0.000 0.497 226 G N 2.861 111.668 108.800 0.012 0.000 2.602 226 G HA2 -0.437 3.523 3.960 -0.000 0.000 0.310 226 G HA3 -0.437 3.523 3.960 -0.000 0.000 0.310 226 G C 1.115 176.012 174.900 -0.004 0.000 1.183 226 G CA 1.029 46.122 45.100 -0.012 0.000 0.979 226 G HN 0.527 nan 8.290 nan 0.000 0.545 227 E N 0.501 120.699 120.200 -0.004 0.000 2.236 227 E HA -0.066 4.284 4.350 -0.000 0.000 0.205 227 E C 2.677 179.264 176.600 -0.021 0.000 1.028 227 E CA 2.845 59.238 56.400 -0.011 0.000 0.827 227 E CB -0.470 29.228 29.700 -0.004 0.000 0.735 227 E HN 1.116 nan 8.360 nan 0.000 0.470 228 A N 0.165 122.981 122.820 -0.007 0.000 2.147 228 A HA 0.074 4.394 4.320 -0.000 0.000 0.211 228 A C 2.106 179.671 177.584 -0.031 0.000 1.160 228 A CA 0.581 52.590 52.037 -0.046 0.000 0.781 228 A CB -0.027 18.944 19.000 -0.048 0.000 0.842 228 A HN 0.216 nan 8.150 nan 0.000 0.475 229 V N -3.132 116.809 119.914 0.045 0.000 3.623 229 V HA 0.254 4.374 4.120 -0.000 0.000 0.271 229 V C 2.137 178.292 176.094 0.102 0.000 1.248 229 V CA 0.852 63.253 62.300 0.168 0.000 1.156 229 V CB -1.129 30.766 31.823 0.121 0.000 0.870 229 V HN 0.396 nan 8.190 nan 0.000 0.453 230 A N 2.841 125.651 122.820 -0.016 0.000 1.915 230 A HA -0.288 4.032 4.320 -0.000 0.000 0.220 230 A C 2.255 179.770 177.584 -0.115 0.000 1.198 230 A CA 2.738 54.740 52.037 -0.059 0.000 0.647 230 A CB -0.660 18.296 19.000 -0.074 0.000 0.825 230 A HN 0.726 nan 8.150 nan 0.000 0.456 231 K N -0.905 119.343 120.400 -0.252 0.000 2.362 231 K HA -0.138 4.182 4.320 -0.000 0.000 0.200 231 K C 1.001 177.365 176.600 -0.393 0.000 1.046 231 K CA 1.543 57.602 56.287 -0.380 0.000 0.952 231 K CB -0.540 31.626 32.500 -0.556 0.000 0.753 231 K HN 0.629 nan 8.250 nan 0.000 0.466 232 Y N 1.209 121.468 120.300 -0.070 0.000 2.466 232 Y HA 0.294 4.844 4.550 -0.000 0.000 0.272 232 Y C 1.274 177.147 175.900 -0.045 0.000 1.169 232 Y CA -0.680 57.386 58.100 -0.056 0.000 1.285 232 Y CB 0.032 38.458 38.460 -0.057 0.000 1.078 232 Y HN -0.133 nan 8.280 nan 0.000 0.523 233 I N 0.000 120.604 120.570 0.056 0.000 2.984 233 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 233 I CA 0.000 61.315 61.300 0.025 0.000 1.566 233 I CB 0.000 38.001 38.000 0.001 0.000 1.214 233 I HN 0.000 nan 8.210 nan 0.000 0.494