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 2j4l_1_D DATA FIRST_RESID 1 DATA SEQUENCE MNIILKISGK FFDEDNVDNL IVLRQSIKEL ADNGFRVGIV TGGGSTARRY DATA SEQUENCE IKLAREIGIG EAYLDLLGIW ASRLNAYLVM FSLQDLAYMH VPQSLEEFIQ DATA SEQUENCE DWSHGKVVVT GGFQPGQSTA AVAALVAEAS SSKTLVVATN VDGVYEKDPR DATA SEQUENCE IYADVKLIPH LTTQDLRKIX XXXXXXXXXX XXLLDPLAIK IVERSKIRVI DATA SEQUENCE VMNYRKLNRI IDILKGEEVS SIIEPV 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 0.000 176.260 176.300 -0.066 0.000 1.140 1 M CA 0.000 55.171 55.300 -0.216 0.000 0.988 1 M CB 0.000 32.507 32.600 -0.155 0.000 1.302 2 N N 0.877 119.631 118.700 0.089 0.000 2.498 2 N HA 0.806 5.546 4.740 -0.000 0.000 0.287 2 N C -1.452 174.194 175.510 0.228 0.000 1.097 2 N CA -0.326 52.878 53.050 0.257 0.000 0.973 2 N CB 1.590 40.279 38.487 0.337 0.000 1.153 2 N HN 0.695 nan 8.380 nan 0.000 0.472 3 I N 1.425 122.178 120.570 0.305 0.000 2.752 3 I HA 0.387 4.557 4.170 -0.000 0.000 0.295 3 I C -1.564 174.651 176.117 0.164 0.000 1.219 3 I CA -0.731 60.709 61.300 0.233 0.000 1.030 3 I CB 1.511 39.717 38.000 0.343 0.000 1.259 3 I HN 0.202 nan 8.210 nan 0.000 0.423 4 I N 7.539 128.144 120.570 0.059 0.000 2.412 4 I HA 0.401 4.571 4.170 -0.000 0.000 0.296 4 I C -0.567 175.547 176.117 -0.005 0.000 0.987 4 I CA -0.695 60.608 61.300 0.006 0.000 1.180 4 I CB 1.667 39.611 38.000 -0.093 0.000 1.340 4 I HN 0.496 nan 8.210 nan 0.000 0.455 5 L N 6.461 127.680 121.223 -0.006 0.000 2.316 5 L HA 0.365 4.705 4.340 -0.000 0.000 0.280 5 L C -0.154 176.680 176.870 -0.061 0.000 1.006 5 L CA -0.647 54.171 54.840 -0.035 0.000 0.836 5 L CB 0.815 42.854 42.059 -0.033 0.000 1.221 5 L HN 0.433 nan 8.230 nan 0.000 0.418 6 K N 6.324 126.682 120.400 -0.071 0.000 2.267 6 K HA 0.325 4.645 4.320 -0.000 0.000 0.282 6 K C -0.636 175.920 176.600 -0.073 0.000 1.078 6 K CA -0.578 55.664 56.287 -0.074 0.000 0.903 6 K CB 0.613 33.070 32.500 -0.072 0.000 1.111 6 K HN 0.488 nan 8.250 nan 0.000 0.475 7 I N 2.992 123.510 120.570 -0.086 0.000 2.312 7 I HA 0.044 4.214 4.170 -0.000 0.000 0.291 7 I C 1.075 177.189 176.117 -0.004 0.000 1.031 7 I CA -0.321 60.885 61.300 -0.157 0.000 1.293 7 I CB 0.715 38.520 38.000 -0.325 0.000 1.403 7 I HN 0.495 nan 8.210 nan 0.000 0.484 8 S N 4.404 120.138 115.700 0.058 0.000 2.566 8 S HA 0.139 4.609 4.470 -0.000 0.000 0.280 8 S C 1.574 176.295 174.600 0.201 0.000 1.343 8 S CA 0.319 58.610 58.200 0.152 0.000 1.036 8 S CB 1.011 64.366 63.200 0.258 0.000 0.866 8 S HN 0.856 nan 8.310 nan 0.000 0.526 9 G N 3.081 112.018 108.800 0.228 0.000 2.432 9 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.219 9 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.219 9 G C 1.317 176.388 174.900 0.285 0.000 1.135 9 G CA 0.695 45.985 45.100 0.316 0.000 0.767 9 G HN 0.837 nan 8.290 nan 0.000 0.550 10 K N -0.409 120.118 120.400 0.212 0.000 2.160 10 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 10 K C 2.058 178.671 176.600 0.022 0.000 1.047 10 K CA 1.106 57.498 56.287 0.175 0.000 0.930 10 K CB -0.360 32.300 32.500 0.266 0.000 0.720 10 K HN 0.343 nan 8.250 nan 0.000 0.450 11 F N 0.878 120.579 119.950 -0.415 0.000 2.147 11 F HA -0.240 4.287 4.527 -0.000 0.000 0.301 11 F C 1.411 176.757 175.800 -0.756 0.000 1.084 11 F CA 1.573 58.968 58.000 -1.010 0.000 1.268 11 F CB -0.090 38.100 39.000 -1.348 0.000 1.009 11 F HN -0.084 nan 8.300 nan 0.000 0.486 12 F N -0.418 119.505 119.950 -0.046 0.000 2.698 12 F HA 0.037 4.564 4.527 -0.000 0.000 0.295 12 F C 1.925 177.683 175.800 -0.071 0.000 1.124 12 F CA 0.228 58.185 58.000 -0.071 0.000 1.426 12 F CB -0.458 38.569 39.000 0.045 0.000 1.120 12 F HN -0.129 nan 8.300 nan 0.000 0.583 13 D N 0.572 121.026 120.400 0.090 0.000 2.277 13 D HA -0.100 4.540 4.640 -0.000 0.000 0.208 13 D C 1.780 178.081 176.300 0.001 0.000 0.962 13 D CA 0.801 54.840 54.000 0.065 0.000 0.865 13 D CB -0.241 40.606 40.800 0.078 0.000 0.939 13 D HN 0.395 nan 8.370 nan 0.000 0.510 14 E N 0.603 120.759 120.200 -0.073 0.000 2.150 14 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 14 E C -0.469 176.079 176.600 -0.087 0.000 0.985 14 E CA 0.415 56.762 56.400 -0.088 0.000 0.814 14 E CB -0.106 29.504 29.700 -0.150 0.000 0.752 14 E HN 0.236 nan 8.360 nan 0.000 0.466 15 D N 1.312 121.648 120.400 -0.107 0.000 3.400 15 D HA -0.178 4.462 4.640 -0.000 0.000 0.226 15 D C -0.713 175.542 176.300 -0.075 0.000 1.152 15 D CA 0.441 54.399 54.000 -0.070 0.000 1.008 15 D CB -0.804 39.984 40.800 -0.019 0.000 0.866 15 D HN 0.098 nan 8.370 nan 0.000 0.402 16 N N 1.528 120.160 118.700 -0.113 0.000 2.571 16 N HA 0.148 4.888 4.740 -0.000 0.000 0.286 16 N C 0.505 175.954 175.510 -0.102 0.000 1.138 16 N CA -0.667 52.328 53.050 -0.091 0.000 0.859 16 N CB 1.758 40.185 38.487 -0.101 0.000 1.414 16 N HN 0.096 nan 8.380 nan 0.000 0.529 17 V N 2.772 122.651 119.914 -0.058 0.000 2.613 17 V HA -0.213 3.907 4.120 -0.000 0.000 0.259 17 V C 1.280 177.346 176.094 -0.047 0.000 1.099 17 V CA 2.125 64.401 62.300 -0.041 0.000 1.115 17 V CB -0.195 31.620 31.823 -0.014 0.000 0.686 17 V HN 0.612 nan 8.190 nan 0.000 0.481 18 D N -0.574 119.791 120.400 -0.058 0.000 2.312 18 D HA -0.084 4.556 4.640 -0.000 0.000 0.211 18 D C 1.916 178.176 176.300 -0.065 0.000 0.964 18 D CA 0.990 54.964 54.000 -0.042 0.000 0.877 18 D CB -0.150 40.634 40.800 -0.027 0.000 0.924 18 D HN 0.689 nan 8.370 nan 0.000 0.515 19 N N 0.125 118.714 118.700 -0.185 0.000 2.080 19 N HA -0.064 4.676 4.740 -0.000 0.000 0.189 19 N C 2.038 177.514 175.510 -0.056 0.000 1.036 19 N CA 0.535 53.386 53.050 -0.330 0.000 0.846 19 N CB 0.061 37.914 38.487 -1.058 0.000 1.015 19 N HN 0.125 nan 8.380 nan 0.000 0.423 20 L N 1.336 122.523 121.223 -0.060 0.000 2.083 20 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 20 L C 2.258 179.193 176.870 0.109 0.000 1.083 20 L CA 0.640 55.548 54.840 0.114 0.000 0.752 20 L CB -0.434 41.684 42.059 0.099 0.000 0.899 20 L HN 0.227 nan 8.230 nan 0.000 0.433 21 I N -0.615 119.990 120.570 0.059 0.000 2.142 21 I HA -0.257 3.913 4.170 -0.000 0.000 0.240 21 I C 2.686 178.841 176.117 0.065 0.000 1.078 21 I CA 1.470 62.803 61.300 0.055 0.000 1.343 21 I CB -1.087 36.933 38.000 0.033 0.000 1.046 21 I HN 0.142 nan 8.210 nan 0.000 0.405 22 V N 1.480 121.436 119.914 0.070 0.000 2.295 22 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 22 V C 2.584 178.730 176.094 0.087 0.000 1.049 22 V CA 1.810 64.155 62.300 0.074 0.000 1.024 22 V CB -0.436 31.437 31.823 0.083 0.000 0.648 22 V HN 0.372 nan 8.190 nan 0.000 0.447 23 L N 1.083 122.391 121.223 0.142 0.000 2.042 23 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 23 L C 2.609 179.514 176.870 0.060 0.000 1.076 23 L CA 2.799 57.692 54.840 0.089 0.000 0.749 23 L CB -1.129 41.006 42.059 0.127 0.000 0.893 23 L HN 0.449 nan 8.230 nan 0.000 0.432 24 R N -1.254 119.295 120.500 0.082 0.000 2.096 24 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 24 R C 2.130 178.459 176.300 0.048 0.000 1.127 24 R CA 1.462 57.602 56.100 0.068 0.000 0.968 24 R CB -0.095 30.251 30.300 0.077 0.000 0.861 24 R HN 0.524 nan 8.270 nan 0.000 0.440 25 Q N 0.048 119.873 119.800 0.042 0.000 2.123 25 Q HA -0.081 4.259 4.340 -0.000 0.000 0.199 25 Q C 2.194 178.202 176.000 0.014 0.000 0.966 25 Q CA 1.754 57.574 55.803 0.028 0.000 0.845 25 Q CB -0.099 28.655 28.738 0.027 0.000 0.907 25 Q HN 0.463 nan 8.270 nan 0.000 0.439 26 S N 0.850 116.555 115.700 0.008 0.000 2.383 26 S HA -0.066 4.404 4.470 -0.000 0.000 0.227 26 S C 1.987 176.569 174.600 -0.030 0.000 1.026 26 S CA 0.589 58.778 58.200 -0.019 0.000 0.981 26 S CB -0.243 62.941 63.200 -0.027 0.000 0.818 26 S HN 0.144 nan 8.310 nan 0.000 0.472 27 I N 2.418 122.983 120.570 -0.007 0.000 2.361 27 I HA -0.077 4.093 4.170 -0.000 0.000 0.251 27 I C 2.357 178.483 176.117 0.014 0.000 1.133 27 I CA 1.260 62.563 61.300 0.005 0.000 1.413 27 I CB -1.043 36.976 38.000 0.031 0.000 1.073 27 I HN 0.395 nan 8.210 nan 0.000 0.424 28 K N 0.474 120.884 120.400 0.018 0.000 2.103 28 K HA -0.129 4.191 4.320 -0.000 0.000 0.204 28 K C 1.975 178.585 176.600 0.016 0.000 1.052 28 K CA 0.925 57.227 56.287 0.025 0.000 0.945 28 K CB 0.037 32.554 32.500 0.028 0.000 0.722 28 K HN 0.342 nan 8.250 nan 0.000 0.443 29 E N 0.989 121.185 120.200 -0.005 0.000 2.007 29 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 29 E C 1.989 178.568 176.600 -0.035 0.000 0.999 29 E CA 1.111 57.500 56.400 -0.018 0.000 0.811 29 E CB -0.152 29.524 29.700 -0.040 0.000 0.762 29 E HN 0.093 nan 8.360 nan 0.000 0.450 30 L N 0.842 121.994 121.223 -0.118 0.000 2.064 30 L HA -0.323 4.017 4.340 -0.000 0.000 0.216 30 L C 2.459 179.365 176.870 0.059 0.000 1.077 30 L CA 1.574 56.270 54.840 -0.239 0.000 0.766 30 L CB -0.552 41.329 42.059 -0.298 0.000 0.890 30 L HN 0.189 nan 8.230 nan 0.000 0.435 31 A N -0.641 122.222 122.820 0.071 0.000 1.855 31 A HA -0.184 4.136 4.320 -0.000 0.000 0.215 31 A C 1.729 179.381 177.584 0.113 0.000 1.191 31 A CA 1.768 53.872 52.037 0.112 0.000 0.613 31 A CB -0.486 18.556 19.000 0.070 0.000 0.829 31 A HN 0.388 nan 8.150 nan 0.000 0.442 32 D N 0.049 120.498 120.400 0.081 0.000 2.332 32 D HA 0.025 4.665 4.640 -0.000 0.000 0.244 32 D C -0.041 176.318 176.300 0.098 0.000 1.136 32 D CA 0.397 54.441 54.000 0.074 0.000 0.884 32 D CB -0.488 40.342 40.800 0.049 0.000 0.906 32 D HN 0.610 nan 8.370 nan 0.000 0.520 33 N N -0.594 118.206 118.700 0.168 0.000 2.451 33 N HA 0.209 4.949 4.740 -0.000 0.000 0.271 33 N C 0.365 176.076 175.510 0.337 0.000 1.410 33 N CA -0.259 52.930 53.050 0.232 0.000 0.884 33 N CB 1.590 40.217 38.487 0.232 0.000 1.332 33 N HN 0.007 nan 8.380 nan 0.000 0.498 34 G N 1.006 109.931 108.800 0.208 0.000 2.225 34 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.264 34 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.264 34 G C -0.488 174.393 174.900 -0.032 0.000 1.060 34 G CA 0.096 45.235 45.100 0.064 0.000 0.833 34 G HN 0.253 nan 8.290 nan 0.000 0.498 35 F N -0.908 119.064 119.950 0.036 0.000 2.561 35 F HA 0.745 5.272 4.527 -0.000 0.000 0.321 35 F C 0.725 176.559 175.800 0.057 0.000 1.065 35 F CA -1.097 56.938 58.000 0.058 0.000 0.934 35 F CB 1.770 40.808 39.000 0.063 0.000 1.215 35 F HN -0.039 nan 8.300 nan 0.000 0.471 36 R N 1.573 122.240 120.500 0.280 0.000 2.409 36 R HA 0.662 5.002 4.340 -0.000 0.000 0.313 36 R C -1.691 174.837 176.300 0.381 0.000 0.953 36 R CA -0.674 55.534 56.100 0.180 0.000 0.849 36 R CB 1.977 32.306 30.300 0.048 0.000 1.171 36 R HN 0.424 nan 8.270 nan 0.000 0.458 37 V N 2.188 122.291 119.914 0.315 0.000 2.483 37 V HA 0.565 4.685 4.120 -0.000 0.000 0.295 37 V C 0.613 176.998 176.094 0.485 0.000 1.035 37 V CA -0.767 61.750 62.300 0.362 0.000 0.896 37 V CB 1.803 33.746 31.823 0.201 0.000 0.986 37 V HN 0.891 nan 8.190 nan 0.000 0.447 38 G N 4.076 113.161 108.800 0.474 0.000 2.416 38 G HA2 0.778 4.738 3.960 -0.000 0.000 0.329 38 G HA3 0.778 4.738 3.960 -0.000 0.000 0.329 38 G C -1.053 173.979 174.900 0.220 0.000 1.173 38 G CA -0.538 44.851 45.100 0.482 0.000 0.929 38 G HN 0.595 nan 8.290 nan 0.000 0.475 39 I N 1.277 121.958 120.570 0.185 0.000 2.498 39 I HA 0.351 4.521 4.170 -0.000 0.000 0.290 39 I C -0.707 175.413 176.117 0.005 0.000 1.032 39 I CA -1.040 60.299 61.300 0.064 0.000 1.073 39 I CB 2.561 40.594 38.000 0.055 0.000 1.251 39 I HN 0.077 nan 8.210 nan 0.000 0.426 40 V N 3.977 123.856 119.914 -0.058 0.000 2.448 40 V HA 0.467 4.587 4.120 -0.000 0.000 0.295 40 V C 0.049 176.098 176.094 -0.075 0.000 1.025 40 V CA -0.520 61.709 62.300 -0.118 0.000 0.859 40 V CB 1.896 33.605 31.823 -0.190 0.000 0.988 40 V HN 0.853 nan 8.190 nan 0.000 0.431 41 T N 1.481 115.988 114.554 -0.078 0.000 2.823 41 T HA 0.744 5.094 4.350 -0.000 0.000 0.279 41 T C 0.308 174.985 174.700 -0.039 0.000 0.998 41 T CA -0.367 61.738 62.100 0.009 0.000 0.994 41 T CB 1.681 70.513 68.868 -0.060 0.000 0.960 41 T HN 0.863 nan 8.240 nan 0.000 0.448 42 G N 0.679 109.523 108.800 0.072 0.000 2.562 42 G HA2 0.486 4.446 3.960 -0.000 0.000 0.275 42 G HA3 0.486 4.446 3.960 -0.000 0.000 0.275 42 G C 1.030 175.944 174.900 0.025 0.000 1.196 42 G CA -0.541 44.579 45.100 0.033 0.000 0.908 42 G HN 1.016 nan 8.290 nan 0.000 0.524 43 G N -0.662 108.146 108.800 0.012 0.000 2.443 43 G HA2 0.347 4.307 3.960 -0.000 0.000 0.219 43 G HA3 0.347 4.307 3.960 -0.000 0.000 0.219 43 G C 1.313 176.259 174.900 0.076 0.000 1.131 43 G CA 1.025 46.137 45.100 0.020 0.000 0.775 43 G HN 1.901 nan 8.290 nan 0.000 0.547 44 G N -0.156 108.716 108.800 0.120 0.000 2.598 44 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.269 44 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.269 44 G C 1.532 176.503 174.900 0.120 0.000 1.289 44 G CA 1.542 46.733 45.100 0.153 0.000 0.926 44 G HN 1.358 nan 8.290 nan 0.000 0.567 45 S N -1.725 114.047 115.700 0.120 0.000 2.382 45 S HA -0.118 4.352 4.470 -0.000 0.000 0.228 45 S C 2.252 176.919 174.600 0.111 0.000 1.027 45 S CA 2.567 60.825 58.200 0.098 0.000 0.991 45 S CB -0.825 62.425 63.200 0.083 0.000 0.823 45 S HN 1.166 nan 8.310 nan 0.000 0.469 46 T N 2.871 117.505 114.554 0.134 0.000 2.684 46 T HA -0.037 4.313 4.350 -0.000 0.000 0.267 46 T C 2.217 177.067 174.700 0.250 0.000 1.036 46 T CA 1.575 63.793 62.100 0.197 0.000 1.148 46 T CB -0.947 68.023 68.868 0.171 0.000 0.863 46 T HN 0.663 nan 8.240 nan 0.000 0.436 47 A N 1.882 124.801 122.820 0.164 0.000 1.851 47 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 47 A C 2.390 180.067 177.584 0.155 0.000 1.195 47 A CA 1.723 53.850 52.037 0.151 0.000 0.622 47 A CB -0.614 18.440 19.000 0.090 0.000 0.831 47 A HN 0.425 nan 8.150 nan 0.000 0.444 48 R N -1.037 119.531 120.500 0.113 0.000 2.080 48 R HA -0.181 4.159 4.340 -0.000 0.000 0.236 48 R C 2.564 178.910 176.300 0.077 0.000 1.137 48 R CA 1.768 57.919 56.100 0.086 0.000 0.943 48 R CB -0.406 29.933 30.300 0.065 0.000 0.846 48 R HN 0.645 nan 8.270 nan 0.000 0.431 49 R N 0.236 120.775 120.500 0.064 0.000 2.122 49 R HA -0.246 4.094 4.340 -0.000 0.000 0.236 49 R C 2.065 178.334 176.300 -0.051 0.000 1.129 49 R CA 2.131 58.219 56.100 -0.021 0.000 0.925 49 R CB -0.624 29.629 30.300 -0.077 0.000 0.850 49 R HN 0.227 nan 8.270 nan 0.000 0.431 50 Y N 0.619 120.944 120.300 0.042 0.000 2.207 50 Y HA -0.203 4.347 4.550 -0.000 0.000 0.287 50 Y C 2.261 178.192 175.900 0.051 0.000 1.156 50 Y CA 1.804 59.932 58.100 0.047 0.000 1.182 50 Y CB -0.171 38.324 38.460 0.059 0.000 0.979 50 Y HN 0.142 nan 8.280 nan 0.000 0.521 51 I N -0.240 120.444 120.570 0.191 0.000 2.179 51 I HA -0.314 3.856 4.170 -0.000 0.000 0.242 51 I C 2.435 178.603 176.117 0.085 0.000 1.088 51 I CA 1.586 62.965 61.300 0.132 0.000 1.357 51 I CB -0.398 37.665 38.000 0.105 0.000 1.051 51 I HN 0.095 nan 8.210 nan 0.000 0.409 52 K N 1.685 122.119 120.400 0.057 0.000 1.991 52 K HA -0.237 4.083 4.320 -0.000 0.000 0.212 52 K C 2.073 178.683 176.600 0.017 0.000 1.049 52 K CA 1.758 58.062 56.287 0.028 0.000 0.932 52 K CB -0.694 31.811 32.500 0.009 0.000 0.717 52 K HN 0.125 nan 8.250 nan 0.000 0.441 53 L N 0.584 121.803 121.223 -0.006 0.000 2.042 53 L HA -0.018 4.322 4.340 -0.000 0.000 0.210 53 L C 2.185 179.068 176.870 0.021 0.000 1.076 53 L CA 2.331 57.160 54.840 -0.019 0.000 0.749 53 L CB -1.196 40.810 42.059 -0.088 0.000 0.893 53 L HN 0.309 nan 8.230 nan 0.000 0.432 54 A N -0.443 122.414 122.820 0.061 0.000 1.898 54 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 54 A C 2.549 180.171 177.584 0.064 0.000 1.181 54 A CA 1.590 53.676 52.037 0.081 0.000 0.620 54 A CB -0.633 18.443 19.000 0.128 0.000 0.819 54 A HN 0.517 nan 8.150 nan 0.000 0.442 55 R N -0.229 120.307 120.500 0.061 0.000 2.096 55 R HA -0.173 4.167 4.340 -0.000 0.000 0.235 55 R C 2.017 178.338 176.300 0.036 0.000 1.127 55 R CA 1.756 57.887 56.100 0.052 0.000 0.968 55 R CB -0.306 30.022 30.300 0.047 0.000 0.861 55 R HN 0.645 nan 8.270 nan 0.000 0.440 56 E N 0.461 120.677 120.200 0.027 0.000 2.130 56 E HA -0.196 4.154 4.350 -0.000 0.000 0.196 56 E C 1.498 178.108 176.600 0.017 0.000 0.998 56 E CA 1.750 58.160 56.400 0.017 0.000 0.806 56 E CB -0.111 29.594 29.700 0.008 0.000 0.738 56 E HN 0.643 nan 8.360 nan 0.000 0.459 57 I N -4.084 116.498 120.570 0.020 0.000 3.855 57 I HA 0.388 4.558 4.170 -0.000 0.000 0.327 57 I C 0.828 176.957 176.117 0.020 0.000 1.359 57 I CA 0.346 61.656 61.300 0.016 0.000 1.142 57 I CB 0.177 38.184 38.000 0.012 0.000 1.041 57 I HN 0.117 nan 8.210 nan 0.000 0.403 58 G N 2.190 111.006 108.800 0.027 0.000 2.198 58 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.257 58 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.257 58 G C 0.021 174.947 174.900 0.043 0.000 1.042 58 G CA -0.176 44.943 45.100 0.033 0.000 0.791 58 G HN 0.385 nan 8.290 nan 0.000 0.502 59 I N 1.396 122.000 120.570 0.056 0.000 2.588 59 I HA 0.343 4.513 4.170 -0.000 0.000 0.283 59 I C 1.669 177.863 176.117 0.129 0.000 1.119 59 I CA 0.124 61.472 61.300 0.081 0.000 1.419 59 I CB 0.191 38.250 38.000 0.099 0.000 1.394 59 I HN 0.221 nan 8.210 nan 0.000 0.562 60 G N 4.124 113.040 108.800 0.193 0.000 2.630 60 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.236 60 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.236 60 G C 0.864 175.867 174.900 0.172 0.000 1.248 60 G CA -0.178 45.046 45.100 0.206 0.000 0.844 60 G HN 0.772 nan 8.290 nan 0.000 0.588 61 E N 0.994 121.249 120.200 0.092 0.000 2.118 61 E HA -0.143 4.207 4.350 -0.000 0.000 0.195 61 E C 2.700 179.303 176.600 0.006 0.000 0.992 61 E CA 1.894 58.323 56.400 0.048 0.000 0.804 61 E CB -0.280 29.435 29.700 0.025 0.000 0.741 61 E HN 0.530 nan 8.360 nan 0.000 0.458 62 A N -0.542 122.239 122.820 -0.065 0.000 1.877 62 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 62 A C 1.960 179.378 177.584 -0.277 0.000 1.186 62 A CA 1.658 53.558 52.037 -0.230 0.000 0.620 62 A CB -0.930 17.822 19.000 -0.414 0.000 0.822 62 A HN 0.417 nan 8.150 nan 0.000 0.443 63 Y N 0.091 120.420 120.300 0.048 0.000 2.373 63 Y HA -0.005 4.545 4.550 -0.000 0.000 0.293 63 Y C 2.133 178.078 175.900 0.075 0.000 1.129 63 Y CA 0.902 59.042 58.100 0.067 0.000 1.226 63 Y CB -0.413 38.086 38.460 0.065 0.000 1.000 63 Y HN 0.169 nan 8.280 nan 0.000 0.549 64 L N -0.559 120.770 121.223 0.176 0.000 2.056 64 L HA -0.208 4.131 4.340 -0.000 0.000 0.207 64 L C 1.885 178.813 176.870 0.095 0.000 1.078 64 L CA 1.264 56.186 54.840 0.136 0.000 0.749 64 L CB -0.490 41.630 42.059 0.102 0.000 0.901 64 L HN 0.150 nan 8.230 nan 0.000 0.433 65 D N 0.163 120.590 120.400 0.045 0.000 2.097 65 D HA -0.161 4.479 4.640 -0.000 0.000 0.195 65 D C 2.211 178.516 176.300 0.009 0.000 0.989 65 D CA 1.068 55.073 54.000 0.008 0.000 0.827 65 D CB -0.096 40.684 40.800 -0.033 0.000 0.966 65 D HN 0.056 nan 8.370 nan 0.000 0.456 66 L N 0.664 121.901 121.223 0.024 0.000 2.042 66 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 66 L C 2.489 179.451 176.870 0.154 0.000 1.076 66 L CA 1.119 55.989 54.840 0.050 0.000 0.749 66 L CB -0.963 41.184 42.059 0.147 0.000 0.893 66 L HN 0.119 nan 8.230 nan 0.000 0.432 67 L N -1.347 119.996 121.223 0.200 0.000 2.046 67 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 67 L C 2.471 179.427 176.870 0.144 0.000 1.077 67 L CA 1.370 56.333 54.840 0.206 0.000 0.747 67 L CB -1.124 41.051 42.059 0.194 0.000 0.896 67 L HN 0.407 nan 8.230 nan 0.000 0.432 68 G N 0.053 108.911 108.800 0.096 0.000 2.422 68 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.218 68 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.218 68 G C 1.586 176.490 174.900 0.006 0.000 1.146 68 G CA 0.524 45.659 45.100 0.058 0.000 0.769 68 G HN 0.274 nan 8.290 nan 0.000 0.547 69 I N -1.026 119.516 120.570 -0.047 0.000 2.226 69 I HA -0.153 4.017 4.170 -0.000 0.000 0.245 69 I C 2.576 178.598 176.117 -0.159 0.000 1.100 69 I CA 0.981 62.181 61.300 -0.167 0.000 1.374 69 I CB -0.248 37.581 38.000 -0.286 0.000 1.057 69 I HN 0.267 nan 8.210 nan 0.000 0.413 70 W N 0.690 121.966 121.300 -0.040 0.000 2.388 70 W HA -0.152 4.508 4.660 0.000 0.000 0.294 70 W C 2.734 179.201 176.519 -0.085 0.000 1.212 70 W CA 0.875 58.187 57.345 -0.054 0.000 1.271 70 W CB -0.176 29.242 29.460 -0.070 0.000 1.126 70 W HN 0.088 nan 8.180 nan 0.000 0.535 71 A N 0.283 123.185 122.820 0.136 0.000 1.873 71 A HA -0.244 4.076 4.320 -0.000 0.000 0.215 71 A C 2.036 179.616 177.584 -0.007 0.000 1.186 71 A CA 2.314 54.376 52.037 0.041 0.000 0.616 71 A CB -1.369 17.662 19.000 0.051 0.000 0.823 71 A HN 0.259 nan 8.150 nan 0.000 0.442 72 S N -0.096 115.582 115.700 -0.035 0.000 2.399 72 S HA -0.191 4.279 4.470 -0.000 0.000 0.231 72 S C 1.962 176.477 174.600 -0.141 0.000 1.022 72 S CA 1.308 59.442 58.200 -0.110 0.000 0.983 72 S CB -0.444 62.683 63.200 -0.122 0.000 0.803 72 S HN 0.602 nan 8.310 nan 0.000 0.480 73 R N 0.210 120.670 120.500 -0.067 0.000 2.090 73 R HA 0.152 4.492 4.340 -0.000 0.000 0.228 73 R C 2.326 178.651 176.300 0.042 0.000 1.110 73 R CA 1.082 57.155 56.100 -0.046 0.000 0.973 73 R CB -0.578 29.776 30.300 0.090 0.000 0.869 73 R HN 0.388 nan 8.270 nan 0.000 0.440 74 L N 1.393 122.676 121.223 0.100 0.000 2.083 74 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 74 L C 1.185 178.007 176.870 -0.080 0.000 1.083 74 L CA 1.863 56.754 54.840 0.085 0.000 0.752 74 L CB -0.450 41.628 42.059 0.031 0.000 0.899 74 L HN 0.154 nan 8.230 nan 0.000 0.433 75 N N -0.943 117.605 118.700 -0.254 0.000 2.270 75 N HA -0.096 4.644 4.740 -0.000 0.000 0.181 75 N C 1.850 177.087 175.510 -0.456 0.000 1.016 75 N CA 0.812 53.515 53.050 -0.579 0.000 0.870 75 N CB -0.172 37.669 38.487 -1.075 0.000 0.979 75 N HN 0.498 nan 8.380 nan 0.000 0.431 76 A N 0.664 123.281 122.820 -0.338 0.000 1.877 76 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 76 A C 1.660 179.007 177.584 -0.396 0.000 1.186 76 A CA 1.257 53.095 52.037 -0.331 0.000 0.620 76 A CB -0.912 17.862 19.000 -0.376 0.000 0.822 76 A HN 0.309 nan 8.150 nan 0.000 0.443 77 Y N -0.828 119.268 120.300 -0.341 0.000 2.224 77 Y HA -0.141 4.409 4.550 -0.000 0.000 0.289 77 Y C 2.242 177.691 175.900 -0.751 0.000 1.146 77 Y CA 1.359 59.068 58.100 -0.652 0.000 1.182 77 Y CB -0.521 37.572 38.460 -0.612 0.000 0.983 77 Y HN 0.345 nan 8.280 nan 0.000 0.524 78 L N -0.669 120.419 121.223 -0.226 0.000 2.012 78 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 78 L C 2.192 179.070 176.870 0.014 0.000 1.073 78 L CA 1.567 56.371 54.840 -0.061 0.000 0.748 78 L CB -0.975 41.083 42.059 -0.001 0.000 0.891 78 L HN 0.034 nan 8.230 nan 0.000 0.431 79 V N -0.245 119.674 119.914 0.010 0.000 2.343 79 V HA -0.355 3.765 4.120 -0.000 0.000 0.247 79 V C 2.617 178.741 176.094 0.050 0.000 1.051 79 V CA 2.247 64.607 62.300 0.099 0.000 1.036 79 V CB -0.631 31.262 31.823 0.117 0.000 0.654 79 V HN 0.652 nan 8.190 nan 0.000 0.451 80 M N -0.476 119.086 119.600 -0.063 0.000 2.080 80 M HA -0.216 4.264 4.480 -0.000 0.000 0.260 80 M C 2.180 178.583 176.300 0.171 0.000 1.068 80 M CA 2.215 57.506 55.300 -0.015 0.000 1.109 80 M CB -0.324 32.186 32.600 -0.150 0.000 1.342 80 M HN 0.336 nan 8.290 nan 0.000 0.405 81 F N 0.127 120.139 119.950 0.103 0.000 2.216 81 F HA -0.198 4.329 4.527 0.000 0.000 0.300 81 F C 2.719 178.563 175.800 0.073 0.000 1.085 81 F CA 0.830 58.884 58.000 0.089 0.000 1.326 81 F CB -0.424 38.632 39.000 0.093 0.000 1.027 81 F HN 0.416 nan 8.300 nan 0.000 0.497 82 S N 0.360 116.218 115.700 0.265 0.000 2.461 82 S HA -0.047 4.423 4.470 -0.000 0.000 0.228 82 S C 1.475 176.157 174.600 0.137 0.000 1.005 82 S CA 0.514 58.820 58.200 0.176 0.000 0.942 82 S CB -0.653 62.642 63.200 0.157 0.000 0.776 82 S HN 0.411 nan 8.310 nan 0.000 0.514 83 L N 1.044 122.351 121.223 0.139 0.000 2.592 83 L HA 0.233 4.573 4.340 -0.000 0.000 0.227 83 L C 1.185 178.119 176.870 0.106 0.000 1.127 83 L CA -0.214 54.691 54.840 0.109 0.000 0.884 83 L CB -0.577 41.542 42.059 0.101 0.000 1.065 83 L HN 0.373 nan 8.230 nan 0.000 0.457 84 Q N 1.923 121.801 119.800 0.130 0.000 3.252 84 Q HA -0.271 4.069 4.340 -0.000 0.000 0.402 84 Q C -0.159 175.887 176.000 0.077 0.000 1.131 84 Q CA 1.180 57.049 55.803 0.111 0.000 1.152 84 Q CB 0.129 28.923 28.738 0.092 0.000 1.184 84 Q HN 0.350 nan 8.270 nan 0.000 0.516 85 D N 2.095 122.537 120.400 0.070 0.000 3.103 85 D HA -0.202 4.438 4.640 -0.000 0.000 0.211 85 D C 0.158 176.491 176.300 0.055 0.000 1.100 85 D CA 1.214 55.247 54.000 0.054 0.000 0.961 85 D CB -0.975 39.849 40.800 0.040 0.000 1.093 85 D HN 0.617 nan 8.370 nan 0.000 0.427 86 L N -1.635 119.629 121.223 0.068 0.000 3.316 86 L HA 0.381 4.721 4.340 -0.000 0.000 0.300 86 L C 0.754 177.671 176.870 0.078 0.000 1.128 86 L CA 0.302 55.180 54.840 0.064 0.000 1.111 86 L CB 0.538 42.636 42.059 0.064 0.000 1.687 86 L HN 0.077 nan 8.230 nan 0.000 0.594 87 A N -0.510 122.370 122.820 0.099 0.000 2.355 87 A HA 0.530 4.850 4.320 -0.000 0.000 0.324 87 A C -1.578 176.102 177.584 0.160 0.000 1.117 87 A CA -0.292 51.821 52.037 0.127 0.000 0.785 87 A CB 0.873 19.945 19.000 0.119 0.000 1.254 87 A HN 0.135 nan 8.150 nan 0.000 0.453 88 Y N 3.065 123.414 120.300 0.082 0.000 2.436 88 Y HA 0.273 4.823 4.550 -0.000 0.000 0.336 88 Y C 0.548 176.542 175.900 0.157 0.000 1.049 88 Y CA -0.921 57.248 58.100 0.115 0.000 1.294 88 Y CB 0.642 39.186 38.460 0.140 0.000 1.179 88 Y HN 0.549 nan 8.280 nan 0.000 0.520 89 M N 8.007 127.384 119.600 -0.371 0.000 3.763 89 M HA 0.028 4.508 4.480 -0.000 0.000 0.183 89 M C -0.592 175.615 176.300 -0.155 0.000 1.544 89 M CA 0.881 56.080 55.300 -0.169 0.000 1.722 89 M CB -2.113 30.460 32.600 -0.044 0.000 1.155 89 M HN 0.672 nan 8.290 nan 0.000 0.528 90 H N -0.774 118.151 119.070 -0.241 0.000 3.086 90 H HA 0.330 4.886 4.556 -0.000 0.000 0.353 90 H C -1.829 173.511 175.328 0.019 0.000 1.134 90 H CA -0.425 55.597 56.048 -0.043 0.000 1.248 90 H CB 1.977 31.728 29.762 -0.020 0.000 1.878 90 H HN -0.007 nan 8.280 nan 0.000 0.527 91 V N 7.464 127.008 119.914 -0.618 0.000 2.304 91 V HA 0.200 4.320 4.120 -0.000 0.000 0.269 91 V C -1.944 173.824 176.094 -0.543 0.000 1.036 91 V CA -1.354 60.620 62.300 -0.543 0.000 0.840 91 V CB 0.726 32.092 31.823 -0.762 0.000 1.036 91 V HN 0.566 nan 8.190 nan 0.000 0.466 92 P HA 0.034 nan 4.420 nan 0.000 0.265 92 P C -0.257 177.101 177.300 0.097 0.000 1.187 92 P CA 0.190 63.312 63.100 0.037 0.000 0.766 92 P CB 0.814 32.681 31.700 0.277 0.000 0.820 93 Q N 0.345 120.193 119.800 0.080 0.000 2.179 93 Q HA 0.196 4.536 4.340 -0.000 0.000 0.213 93 Q C 0.296 176.294 176.000 -0.004 0.000 0.833 93 Q CA -0.109 55.731 55.803 0.062 0.000 0.990 93 Q CB 0.400 29.124 28.738 -0.023 0.000 1.132 93 Q HN 0.614 nan 8.270 nan 0.000 0.493 94 S N -1.281 114.238 115.700 -0.303 0.000 2.588 94 S HA 0.272 4.742 4.470 -0.000 0.000 0.269 94 S C 0.081 173.950 174.600 -1.217 0.000 1.157 94 S CA -0.838 56.854 58.200 -0.847 0.000 0.824 94 S CB 1.085 64.068 63.200 -0.361 0.000 1.126 94 S HN 0.115 nan 8.310 nan 0.000 0.464 95 L N 1.446 121.850 121.223 -1.365 0.000 2.046 95 L HA 0.045 4.385 4.340 -0.000 0.000 0.208 95 L C 2.378 179.107 176.870 -0.235 0.000 1.077 95 L CA 1.990 56.410 54.840 -0.700 0.000 0.747 95 L CB -0.750 41.078 42.059 -0.385 0.000 0.896 95 L HN 0.913 nan 8.230 nan 0.000 0.432 96 E N -0.420 119.648 120.200 -0.220 0.000 2.085 96 E HA -0.287 4.063 4.350 -0.000 0.000 0.194 96 E C 2.101 178.678 176.600 -0.039 0.000 0.994 96 E CA 1.746 58.090 56.400 -0.093 0.000 0.801 96 E CB -0.197 29.452 29.700 -0.086 0.000 0.743 96 E HN 0.634 nan 8.360 nan 0.000 0.453 97 E N -0.012 120.163 120.200 -0.042 0.000 2.106 97 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 97 E C 1.798 178.458 176.600 0.099 0.000 0.984 97 E CA 0.607 57.038 56.400 0.052 0.000 0.806 97 E CB -0.132 29.633 29.700 0.109 0.000 0.750 97 E HN 0.184 nan 8.360 nan 0.000 0.458 98 F N 1.357 121.296 119.950 -0.018 0.000 2.095 98 F HA -0.206 4.321 4.527 0.000 0.000 0.298 98 F C 1.963 177.802 175.800 0.064 0.000 1.104 98 F CA 1.333 59.373 58.000 0.068 0.000 1.232 98 F CB -0.105 38.942 39.000 0.079 0.000 0.987 98 F HN -0.066 nan 8.300 nan 0.000 0.475 99 I N 0.082 120.731 120.570 0.130 0.000 2.264 99 I HA -0.357 3.813 4.170 -0.000 0.000 0.248 99 I C 2.548 178.628 176.117 -0.063 0.000 1.111 99 I CA 1.799 63.132 61.300 0.054 0.000 1.382 99 I CB -0.563 37.474 38.000 0.061 0.000 1.060 99 I HN 0.365 nan 8.210 nan 0.000 0.418 100 Q N 0.706 120.447 119.800 -0.099 0.000 2.020 100 Q HA -0.228 4.112 4.340 -0.000 0.000 0.198 100 Q C 1.704 177.438 176.000 -0.444 0.000 0.974 100 Q CA 1.814 57.502 55.803 -0.191 0.000 0.829 100 Q CB 0.111 28.785 28.738 -0.106 0.000 0.894 100 Q HN 0.405 nan 8.270 nan 0.000 0.433 101 D N -0.189 119.985 120.400 -0.376 0.000 2.178 101 D HA -0.195 4.445 4.640 -0.000 0.000 0.201 101 D C 1.261 177.184 176.300 -0.628 0.000 0.980 101 D CA 0.686 54.343 54.000 -0.572 0.000 0.842 101 D CB -0.495 40.286 40.800 -0.030 0.000 0.948 101 D HN 0.481 nan 8.370 nan 0.000 0.472 102 W N 1.418 122.300 121.300 -0.697 0.000 2.425 102 W HA -0.127 4.533 4.660 0.000 0.000 0.277 102 W C 1.606 177.891 176.519 -0.390 0.000 1.231 102 W CA 0.844 57.845 57.345 -0.572 0.000 1.248 102 W CB 0.083 29.154 29.460 -0.649 0.000 1.117 102 W HN -0.080 nan 8.180 nan 0.000 0.568 103 S N -0.233 115.238 115.700 -0.381 0.000 2.400 103 S HA -0.234 4.236 4.470 -0.000 0.000 0.232 103 S C 0.992 175.422 174.600 -0.283 0.000 1.025 103 S CA 1.432 59.445 58.200 -0.311 0.000 0.993 103 S CB -0.713 62.321 63.200 -0.276 0.000 0.808 103 S HN 0.491 nan 8.310 nan 0.000 0.478 104 H N 0.365 119.216 119.070 -0.364 0.000 2.567 104 H HA 0.181 4.737 4.556 0.000 0.000 0.276 104 H C 1.793 176.951 175.328 -0.283 0.000 1.016 104 H CA -0.015 55.833 56.048 -0.334 0.000 1.186 104 H CB -0.249 29.214 29.762 -0.499 0.000 1.351 104 H HN 0.502 nan 8.280 nan 0.000 0.605 105 G N 0.819 109.445 108.800 -0.290 0.000 2.166 105 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 105 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 105 G C 0.234 174.977 174.900 -0.263 0.000 0.986 105 G CA 0.565 45.478 45.100 -0.311 0.000 0.683 105 G HN 0.391 nan 8.290 nan 0.000 0.527 106 K N -0.922 119.346 120.400 -0.220 0.000 2.303 106 K HA 0.679 4.999 4.320 -0.000 0.000 0.233 106 K C 0.496 177.024 176.600 -0.121 0.000 1.046 106 K CA -0.987 55.241 56.287 -0.097 0.000 0.895 106 K CB 1.771 34.306 32.500 0.058 0.000 1.220 106 K HN 0.002 nan 8.250 nan 0.000 0.470 107 V N 1.652 121.571 119.914 0.009 0.000 2.740 107 V HA 0.084 4.204 4.120 -0.000 0.000 0.303 107 V C -0.172 176.021 176.094 0.166 0.000 1.054 107 V CA -0.220 62.135 62.300 0.090 0.000 1.106 107 V CB 1.072 32.963 31.823 0.113 0.000 0.957 107 V HN 0.348 nan 8.190 nan 0.000 0.486 108 V N 5.083 125.163 119.914 0.277 0.000 2.531 108 V HA 0.431 4.551 4.120 -0.000 0.000 0.301 108 V C -0.294 175.977 176.094 0.295 0.000 1.034 108 V CA -0.559 61.922 62.300 0.302 0.000 0.865 108 V CB 1.966 33.980 31.823 0.318 0.000 0.995 108 V HN 0.605 nan 8.190 nan 0.000 0.424 109 V N 4.038 124.047 119.914 0.158 0.000 2.435 109 V HA 0.680 4.800 4.120 -0.000 0.000 0.290 109 V C 0.227 176.324 176.094 0.005 0.000 1.030 109 V CA -0.160 62.176 62.300 0.060 0.000 0.881 109 V CB 1.867 33.665 31.823 -0.043 0.000 0.983 109 V HN 0.972 nan 8.190 nan 0.000 0.445 110 T N 2.718 117.262 114.554 -0.016 0.000 2.916 110 T HA 0.784 5.134 4.350 -0.000 0.000 0.292 110 T C 0.371 174.946 174.700 -0.209 0.000 1.055 110 T CA -0.074 61.975 62.100 -0.084 0.000 1.009 110 T CB 2.129 70.965 68.868 -0.054 0.000 1.118 110 T HN 0.915 nan 8.240 nan 0.000 0.497 111 G N -0.203 108.440 108.800 -0.262 0.000 3.211 111 G HA2 0.695 4.654 3.960 -0.000 0.000 0.167 111 G HA3 0.695 4.654 3.960 -0.000 0.000 0.167 111 G C 0.284 174.937 174.900 -0.412 0.000 1.212 111 G CA -0.347 44.581 45.100 -0.286 0.000 0.928 111 G HN 0.911 nan 8.290 nan 0.000 0.607 112 G N -1.644 106.953 108.800 -0.338 0.000 2.634 112 G HA2 0.413 4.373 3.960 -0.000 0.000 0.255 112 G HA3 0.413 4.373 3.960 -0.000 0.000 0.255 112 G C -0.301 174.448 174.900 -0.251 0.000 1.205 112 G CA -0.045 44.845 45.100 -0.351 0.000 0.884 112 G HN 0.195 nan 8.290 nan 0.000 0.549 113 F N -1.421 118.423 119.950 -0.177 0.000 2.347 113 F HA 0.369 4.896 4.527 -0.000 0.000 0.266 113 F C 1.003 176.711 175.800 -0.154 0.000 0.884 113 F CA 0.050 57.953 58.000 -0.163 0.000 1.123 113 F CB -0.088 38.836 39.000 -0.126 0.000 1.098 113 F HN 0.410 nan 8.300 nan 0.000 0.803 114 Q N 0.475 120.336 119.800 0.101 0.000 2.389 114 Q HA 0.420 4.760 4.340 -0.000 0.000 0.277 114 Q C -2.852 173.129 176.000 -0.032 0.000 1.082 114 Q CA -2.084 53.725 55.803 0.009 0.000 0.810 114 Q CB 2.871 31.622 28.738 0.023 0.000 1.374 114 Q HN -0.163 nan 8.270 nan 0.000 0.422 115 P HA 0.146 nan 4.420 nan 0.000 0.270 115 P C 0.056 177.330 177.300 -0.045 0.000 1.223 115 P CA 1.207 64.270 63.100 -0.061 0.000 0.785 115 P CB 0.508 32.155 31.700 -0.088 0.000 0.923 116 G N -0.626 108.150 108.800 -0.039 0.000 2.176 116 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.253 116 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.253 116 G C 0.074 174.957 174.900 -0.028 0.000 0.979 116 G CA 0.512 45.594 45.100 -0.030 0.000 0.641 116 G HN 0.796 nan 8.290 nan 0.000 0.530 117 Q N -0.633 119.146 119.800 -0.035 0.000 2.991 117 Q HA 0.797 5.137 4.340 -0.000 0.000 0.322 117 Q C -0.209 175.759 176.000 -0.053 0.000 0.978 117 Q CA -0.081 55.698 55.803 -0.040 0.000 0.787 117 Q CB 1.503 30.217 28.738 -0.039 0.000 1.492 117 Q HN 0.954 nan 8.270 nan 0.000 0.498 118 S N -1.343 114.317 115.700 -0.066 0.000 2.671 118 S HA 0.341 4.811 4.470 -0.000 0.000 0.299 118 S C 0.730 175.258 174.600 -0.120 0.000 1.116 118 S CA 0.058 58.212 58.200 -0.076 0.000 0.912 118 S CB 1.204 64.373 63.200 -0.052 0.000 1.130 118 S HN 0.789 nan 8.310 nan 0.000 0.501 119 T N -1.331 113.144 114.554 -0.131 0.000 2.946 119 T HA -0.027 4.323 4.350 -0.000 0.000 0.271 119 T C 1.866 176.465 174.700 -0.169 0.000 1.104 119 T CA 1.098 63.085 62.100 -0.189 0.000 1.114 119 T CB -0.898 67.875 68.868 -0.158 0.000 0.867 119 T HN 0.928 nan 8.240 nan 0.000 0.513 120 A N 2.048 124.799 122.820 -0.114 0.000 1.858 120 A HA 0.298 4.618 4.320 -0.000 0.000 0.216 120 A C 2.876 180.391 177.584 -0.116 0.000 1.190 120 A CA 1.795 53.772 52.037 -0.099 0.000 0.617 120 A CB -1.495 17.465 19.000 -0.066 0.000 0.827 120 A HN 0.705 nan 8.150 nan 0.000 0.443 121 A N -0.479 122.277 122.820 -0.108 0.000 1.883 121 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 121 A C 2.241 179.744 177.584 -0.134 0.000 1.186 121 A CA 2.038 54.017 52.037 -0.097 0.000 0.624 121 A CB -1.146 17.811 19.000 -0.072 0.000 0.822 121 A HN 0.468 nan 8.150 nan 0.000 0.444 122 V N -0.130 119.651 119.914 -0.221 0.000 2.332 122 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 122 V C 3.046 178.943 176.094 -0.329 0.000 1.055 122 V CA 2.066 64.140 62.300 -0.378 0.000 1.038 122 V CB -1.337 30.041 31.823 -0.742 0.000 0.651 122 V HN 0.647 nan 8.190 nan 0.000 0.450 123 A N -0.100 122.557 122.820 -0.271 0.000 1.902 123 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 123 A C 2.435 179.898 177.584 -0.201 0.000 1.181 123 A CA 2.178 54.074 52.037 -0.236 0.000 0.623 123 A CB -0.789 18.110 19.000 -0.169 0.000 0.818 123 A HN 0.575 nan 8.150 nan 0.000 0.443 124 A N -0.106 122.622 122.820 -0.153 0.000 1.845 124 A HA -0.065 4.255 4.320 -0.000 0.000 0.215 124 A C 2.184 179.688 177.584 -0.133 0.000 1.195 124 A CA 1.531 53.495 52.037 -0.121 0.000 0.616 124 A CB -0.798 18.148 19.000 -0.088 0.000 0.832 124 A HN 0.465 nan 8.150 nan 0.000 0.443 125 L N -0.592 120.561 121.223 -0.116 0.000 1.997 125 L HA -0.233 4.107 4.340 -0.000 0.000 0.216 125 L C 2.558 179.321 176.870 -0.179 0.000 1.074 125 L CA 1.571 56.355 54.840 -0.093 0.000 0.763 125 L CB -0.704 41.358 42.059 0.004 0.000 0.890 125 L HN 0.265 nan 8.230 nan 0.000 0.434 126 V N -0.219 119.513 119.914 -0.303 0.000 2.407 126 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 126 V C 2.661 178.456 176.094 -0.497 0.000 1.055 126 V CA 1.787 63.701 62.300 -0.643 0.000 1.049 126 V CB -0.642 30.610 31.823 -0.953 0.000 0.662 126 V HN 0.506 nan 8.190 nan 0.000 0.455 127 A N -0.496 122.133 122.820 -0.319 0.000 1.873 127 A HA -0.262 4.058 4.320 -0.000 0.000 0.215 127 A C 2.273 179.753 177.584 -0.174 0.000 1.186 127 A CA 1.931 53.834 52.037 -0.223 0.000 0.616 127 A CB -0.519 18.393 19.000 -0.147 0.000 0.823 127 A HN 0.632 nan 8.150 nan 0.000 0.442 128 E N 0.004 120.118 120.200 -0.144 0.000 2.038 128 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 128 E C 2.092 178.632 176.600 -0.100 0.000 1.000 128 E CA 1.262 57.603 56.400 -0.099 0.000 0.803 128 E CB -0.317 29.335 29.700 -0.080 0.000 0.750 128 E HN 0.490 nan 8.360 nan 0.000 0.448 129 A N 0.598 123.346 122.820 -0.121 0.000 2.019 129 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 129 A C 2.169 179.690 177.584 -0.104 0.000 1.164 129 A CA 1.813 53.800 52.037 -0.083 0.000 0.644 129 A CB -0.424 18.545 19.000 -0.051 0.000 0.805 129 A HN 0.407 nan 8.150 nan 0.000 0.449 130 S N -2.155 113.416 115.700 -0.216 0.000 2.557 130 S HA 0.293 4.763 4.470 -0.000 0.000 0.223 130 S C 0.549 175.084 174.600 -0.108 0.000 0.969 130 S CA 0.616 58.606 58.200 -0.350 0.000 0.927 130 S CB -0.267 62.400 63.200 -0.888 0.000 0.806 130 S HN 0.685 nan 8.310 nan 0.000 0.489 131 S N 0.923 116.583 115.700 -0.066 0.000 3.682 131 S HA -0.139 4.331 4.470 -0.000 0.000 0.354 131 S C 0.040 174.640 174.600 0.000 0.000 1.034 131 S CA 0.557 58.750 58.200 -0.012 0.000 1.084 131 S CB -2.112 61.107 63.200 0.031 0.000 0.903 131 S HN 0.694 nan 8.310 nan 0.000 0.470 132 S N 0.624 116.304 115.700 -0.032 0.000 2.475 132 S HA 0.266 4.736 4.470 -0.000 0.000 0.281 132 S C 1.228 175.826 174.600 -0.004 0.000 1.198 132 S CA -0.827 57.372 58.200 -0.001 0.000 1.063 132 S CB 1.315 64.501 63.200 -0.024 0.000 0.972 132 S HN 0.430 nan 8.310 nan 0.000 0.486 133 K N 1.324 121.734 120.400 0.016 0.000 2.365 133 K HA 0.053 4.373 4.320 -0.000 0.000 0.197 133 K C 0.037 176.647 176.600 0.016 0.000 1.042 133 K CA 0.676 56.970 56.287 0.011 0.000 0.987 133 K CB 0.229 32.738 32.500 0.015 0.000 0.779 133 K HN 0.460 nan 8.250 nan 0.000 0.484 134 T N 1.283 115.857 114.554 0.032 0.000 2.848 134 T HA 0.383 4.733 4.350 -0.000 0.000 0.285 134 T C -1.372 173.337 174.700 0.015 0.000 0.995 134 T CA -0.769 61.350 62.100 0.032 0.000 0.970 134 T CB 1.947 70.854 68.868 0.066 0.000 0.976 134 T HN -0.093 nan 8.240 nan 0.000 0.441 135 L N 4.133 125.350 121.223 -0.010 0.000 2.345 135 L HA 0.646 4.986 4.340 -0.000 0.000 0.274 135 L C -1.048 175.803 176.870 -0.031 0.000 0.999 135 L CA -0.637 54.185 54.840 -0.031 0.000 0.849 135 L CB 1.015 43.042 42.059 -0.053 0.000 1.220 135 L HN 0.468 nan 8.230 nan 0.000 0.422 136 V N 6.064 125.961 119.914 -0.029 0.000 2.385 136 V HA 0.316 4.436 4.120 -0.000 0.000 0.269 136 V C 0.099 176.164 176.094 -0.049 0.000 1.043 136 V CA -0.533 61.744 62.300 -0.038 0.000 0.906 136 V CB 1.293 33.093 31.823 -0.038 0.000 0.995 136 V HN 0.518 nan 8.190 nan 0.000 0.467 137 V N 5.424 125.308 119.914 -0.051 0.000 2.304 137 V HA 0.510 4.630 4.120 -0.000 0.000 0.269 137 V C 0.686 176.756 176.094 -0.040 0.000 1.036 137 V CA -0.394 61.878 62.300 -0.047 0.000 0.840 137 V CB 1.155 32.950 31.823 -0.047 0.000 1.036 137 V HN 0.943 nan 8.190 nan 0.000 0.466 138 A N 4.113 126.917 122.820 -0.026 0.000 2.269 138 A HA 0.707 5.027 4.320 -0.000 0.000 0.302 138 A C 0.252 177.895 177.584 0.097 0.000 1.266 138 A CA -0.025 52.018 52.037 0.010 0.000 0.894 138 A CB 0.864 19.866 19.000 0.004 0.000 1.147 138 A HN 0.720 nan 8.150 nan 0.000 0.537 139 T N 0.284 114.827 114.554 -0.019 0.000 2.693 139 T HA 0.307 4.657 4.350 -0.000 0.000 0.278 139 T C 0.950 175.332 174.700 -0.530 0.000 0.994 139 T CA 0.025 62.085 62.100 -0.066 0.000 1.033 139 T CB 0.783 69.635 68.868 -0.028 0.000 1.342 139 T HN 0.737 nan 8.240 nan 0.000 0.538 140 N N 0.129 118.580 118.700 -0.415 0.000 2.449 140 N HA 0.206 4.946 4.740 -0.000 0.000 0.191 140 N C 0.049 175.411 175.510 -0.247 0.000 1.161 140 N CA -0.294 52.464 53.050 -0.486 0.000 0.863 140 N CB 0.206 38.585 38.487 -0.180 0.000 0.980 140 N HN 0.158 nan 8.380 nan 0.000 0.458 141 V N 0.239 120.049 119.914 -0.173 0.000 2.994 141 V HA 0.130 4.250 4.120 -0.000 0.000 0.318 141 V C 0.412 176.452 176.094 -0.089 0.000 1.085 141 V CA -0.671 61.588 62.300 -0.068 0.000 0.998 141 V CB 1.830 33.654 31.823 0.001 0.000 1.063 141 V HN -0.066 nan 8.190 nan 0.000 0.447 142 D N 0.805 121.188 120.400 -0.029 0.000 2.183 142 D HA 0.269 4.909 4.640 -0.000 0.000 0.203 142 D C 0.768 176.968 176.300 -0.168 0.000 0.969 142 D CA 1.808 55.765 54.000 -0.072 0.000 0.842 142 D CB 0.438 41.242 40.800 0.006 0.000 0.957 142 D HN 0.829 nan 8.370 nan 0.000 0.484 143 G N -1.578 107.062 108.800 -0.267 0.000 2.441 143 G HA2 0.259 4.219 3.960 -0.000 0.000 0.225 143 G HA3 0.259 4.219 3.960 -0.000 0.000 0.225 143 G C -1.523 173.102 174.900 -0.457 0.000 1.200 143 G CA -0.351 44.548 45.100 -0.336 0.000 0.947 143 G HN -0.050 nan 8.290 nan 0.000 0.484 144 V N 0.568 120.218 119.914 -0.440 0.000 2.539 144 V HA 0.702 4.822 4.120 -0.000 0.000 0.292 144 V C -0.975 174.846 176.094 -0.455 0.000 1.045 144 V CA -0.399 61.699 62.300 -0.337 0.000 0.945 144 V CB 0.896 32.617 31.823 -0.170 0.000 0.993 144 V HN 0.548 nan 8.190 nan 0.000 0.464 145 Y N 0.984 121.272 120.300 -0.020 0.000 2.512 145 Y HA 0.358 4.908 4.550 -0.000 0.000 0.348 145 Y C 1.176 177.062 175.900 -0.023 0.000 0.990 145 Y CA -1.158 56.932 58.100 -0.016 0.000 1.033 145 Y CB 1.773 40.231 38.460 -0.004 0.000 1.259 145 Y HN 0.653 nan 8.280 nan 0.000 0.461 146 E N 1.581 121.860 120.200 0.131 0.000 2.219 146 E HA -0.169 4.181 4.350 -0.000 0.000 0.198 146 E C -0.472 176.122 176.600 -0.010 0.000 0.998 146 E CA 1.361 57.779 56.400 0.031 0.000 0.818 146 E CB 0.106 29.807 29.700 0.001 0.000 0.741 146 E HN 0.505 nan 8.360 nan 0.000 0.477 147 K N 0.547 120.959 120.400 0.020 0.000 2.587 147 K HA 0.110 4.430 4.320 -0.000 0.000 0.276 147 K C -1.596 175.076 176.600 0.119 0.000 0.956 147 K CA -0.944 55.339 56.287 -0.006 0.000 0.857 147 K CB 0.841 33.161 32.500 -0.300 0.000 1.431 147 K HN -0.152 nan 8.250 nan 0.000 0.420 148 D N 1.838 122.341 120.400 0.172 0.000 2.487 148 D HA -0.010 4.630 4.640 -0.000 0.000 0.243 148 D C -1.691 174.655 176.300 0.077 0.000 1.154 148 D CA -0.876 53.203 54.000 0.132 0.000 0.876 148 D CB 0.924 41.790 40.800 0.111 0.000 1.161 148 D HN 0.203 nan 8.370 nan 0.000 0.478 149 P HA -0.118 nan 4.420 nan 0.000 0.222 149 P C 1.523 178.762 177.300 -0.103 0.000 1.147 149 P CA 0.688 63.671 63.100 -0.195 0.000 0.790 149 P CB 0.177 31.595 31.700 -0.469 0.000 0.780 150 R N -0.523 119.939 120.500 -0.065 0.000 2.083 150 R HA -0.067 4.273 4.340 -0.000 0.000 0.237 150 R C 2.033 178.279 176.300 -0.088 0.000 1.137 150 R CA 1.371 57.435 56.100 -0.059 0.000 0.951 150 R CB -0.920 29.362 30.300 -0.030 0.000 0.851 150 R HN 0.330 nan 8.270 nan 0.000 0.434 151 I N -1.542 118.960 120.570 -0.113 0.000 3.526 151 I HA 0.013 4.183 4.170 -0.000 0.000 0.294 151 I C 0.057 175.901 176.117 -0.455 0.000 1.229 151 I CA 0.058 61.185 61.300 -0.288 0.000 1.408 151 I CB 0.268 38.035 38.000 -0.388 0.000 1.127 151 I HN -0.066 nan 8.210 nan 0.000 0.439 152 Y N 1.344 121.615 120.300 -0.050 0.000 2.361 152 Y HA 0.633 5.183 4.550 -0.000 0.000 0.332 152 Y C 0.474 176.336 175.900 -0.063 0.000 1.101 152 Y CA -1.047 57.025 58.100 -0.046 0.000 1.137 152 Y CB 1.100 39.538 38.460 -0.037 0.000 1.207 152 Y HN -0.088 nan 8.280 nan 0.000 0.463 153 A N 1.374 124.241 122.820 0.078 0.000 2.293 153 A HA 0.540 4.860 4.320 -0.000 0.000 0.302 153 A C -0.181 177.419 177.584 0.028 0.000 1.119 153 A CA -0.449 51.600 52.037 0.020 0.000 0.823 153 A CB 0.047 19.048 19.000 0.002 0.000 1.097 153 A HN 0.922 nan 8.150 nan 0.000 0.491 154 D N -0.476 119.921 120.400 -0.006 0.000 2.835 154 D HA -0.126 4.514 4.640 -0.000 0.000 0.230 154 D C -0.401 175.897 176.300 -0.004 0.000 1.130 154 D CA 1.243 55.241 54.000 -0.004 0.000 0.738 154 D CB -1.970 38.836 40.800 0.009 0.000 1.090 154 D HN 0.330 nan 8.370 nan 0.000 0.433 155 V N 0.063 119.956 119.914 -0.036 0.000 2.385 155 V HA 0.304 4.424 4.120 -0.000 0.000 0.269 155 V C 0.911 176.982 176.094 -0.038 0.000 1.043 155 V CA -0.420 61.860 62.300 -0.033 0.000 0.906 155 V CB 1.766 33.538 31.823 -0.086 0.000 0.995 155 V HN 0.014 nan 8.190 nan 0.000 0.467 156 K N 4.550 124.998 120.400 0.080 0.000 2.918 156 K HA 0.529 4.849 4.320 -0.000 0.000 0.318 156 K C -0.644 176.220 176.600 0.441 0.000 0.995 156 K CA -0.429 55.952 56.287 0.158 0.000 1.187 156 K CB 0.377 32.941 32.500 0.108 0.000 1.413 156 K HN 0.442 nan 8.250 nan 0.000 0.556 157 L N 2.432 123.850 121.223 0.324 0.000 2.362 157 L HA 0.429 4.769 4.340 -0.000 0.000 0.275 157 L C -1.112 175.755 176.870 -0.006 0.000 0.998 157 L CA -0.616 54.301 54.840 0.127 0.000 0.820 157 L CB 1.348 43.443 42.059 0.060 0.000 1.270 157 L HN 0.544 nan 8.230 nan 0.000 0.415 158 I N 8.029 128.546 120.570 -0.088 0.000 2.329 158 I HA 0.162 4.332 4.170 -0.000 0.000 0.295 158 I C -1.171 174.883 176.117 -0.105 0.000 1.109 158 I CA -1.516 59.749 61.300 -0.058 0.000 1.297 158 I CB 0.642 38.607 38.000 -0.058 0.000 1.433 158 I HN 0.417 nan 8.210 nan 0.000 0.509 159 P HA -0.093 nan 4.420 nan 0.000 0.223 159 P C -0.113 176.957 177.300 -0.382 0.000 1.151 159 P CA 1.343 64.344 63.100 -0.164 0.000 0.787 159 P CB 0.404 32.085 31.700 -0.030 0.000 0.788 160 H N -1.318 117.728 119.070 -0.040 0.000 3.046 160 H HA 0.637 5.193 4.556 -0.000 0.000 0.363 160 H C -0.117 175.191 175.328 -0.033 0.000 1.203 160 H CA -0.753 55.274 56.048 -0.034 0.000 1.169 160 H CB 1.722 31.470 29.762 -0.023 0.000 1.851 160 H HN -0.120 nan 8.280 nan 0.000 0.546 161 L N -1.512 119.769 121.223 0.097 0.000 3.064 161 L HA 0.809 5.149 4.340 -0.000 0.000 0.282 161 L C -1.091 175.798 176.870 0.031 0.000 1.045 161 L CA -1.012 53.853 54.840 0.042 0.000 0.986 161 L CB 1.839 43.902 42.059 0.006 0.000 1.571 161 L HN 0.752 nan 8.230 nan 0.000 0.377 162 T N -4.490 110.071 114.554 0.012 0.000 2.888 162 T HA 0.453 4.803 4.350 -0.000 0.000 0.288 162 T C 0.841 175.539 174.700 -0.005 0.000 1.063 162 T CA 0.148 62.251 62.100 0.005 0.000 1.010 162 T CB 1.432 70.302 68.868 0.003 0.000 1.214 162 T HN 0.792 nan 8.240 nan 0.000 0.533 163 T N 0.337 114.887 114.554 -0.007 0.000 2.737 163 T HA -0.158 4.192 4.350 -0.000 0.000 0.269 163 T C 1.842 176.535 174.700 -0.012 0.000 1.040 163 T CA 1.309 63.402 62.100 -0.012 0.000 1.142 163 T CB -0.433 68.428 68.868 -0.013 0.000 0.861 163 T HN 0.462 nan 8.240 nan 0.000 0.456 164 Q N 1.252 121.046 119.800 -0.009 0.000 2.119 164 Q HA -0.069 4.271 4.340 -0.000 0.000 0.201 164 Q C 1.929 177.923 176.000 -0.010 0.000 0.972 164 Q CA 1.551 57.348 55.803 -0.009 0.000 0.847 164 Q CB -0.656 28.078 28.738 -0.008 0.000 0.903 164 Q HN 0.621 nan 8.270 nan 0.000 0.433 165 D N -0.327 120.067 120.400 -0.009 0.000 2.097 165 D HA -0.151 4.489 4.640 -0.000 0.000 0.195 165 D C 1.671 177.963 176.300 -0.012 0.000 0.989 165 D CA 0.540 54.535 54.000 -0.009 0.000 0.827 165 D CB -0.332 40.465 40.800 -0.006 0.000 0.966 165 D HN 0.108 nan 8.370 nan 0.000 0.456 166 L N 0.835 122.049 121.223 -0.014 0.000 2.187 166 L HA -0.111 4.229 4.340 -0.000 0.000 0.213 166 L C 1.996 178.858 176.870 -0.014 0.000 1.100 166 L CA 1.470 56.300 54.840 -0.017 0.000 0.765 166 L CB -0.227 41.820 42.059 -0.021 0.000 0.904 166 L HN -0.084 nan 8.230 nan 0.000 0.437 167 R N 0.049 120.541 120.500 -0.013 0.000 2.080 167 R HA -0.107 4.233 4.340 -0.000 0.000 0.236 167 R C 1.745 178.038 176.300 -0.011 0.000 1.137 167 R CA 1.047 57.140 56.100 -0.012 0.000 0.943 167 R CB -0.777 29.517 30.300 -0.011 0.000 0.846 167 R HN 0.317 nan 8.270 nan 0.000 0.431 168 K N 0.925 121.318 120.400 -0.012 0.000 2.640 168 K HA 0.009 4.329 4.320 -0.000 0.000 0.193 168 K C 1.018 177.609 176.600 -0.015 0.000 1.036 168 K CA 0.623 56.902 56.287 -0.014 0.000 0.962 168 K CB -0.390 32.101 32.500 -0.016 0.000 0.791 168 K HN 0.285 nan 8.250 nan 0.000 0.491 184 L N 4.274 125.481 121.223 -0.026 0.000 3.040 184 L HA -0.178 4.162 4.340 -0.000 0.000 0.594 184 L C -0.407 176.447 176.870 -0.026 0.000 1.002 184 L CA 0.925 55.746 54.840 -0.032 0.000 1.305 184 L CB -1.122 40.917 42.059 -0.032 0.000 1.539 184 L HN 0.663 nan 8.230 nan 0.000 0.746 185 D N 4.935 125.317 120.400 -0.030 0.000 2.433 185 D HA 0.383 5.023 4.640 -0.000 0.000 0.255 185 D C -1.241 175.044 176.300 -0.025 0.000 1.226 185 D CA -1.335 52.650 54.000 -0.025 0.000 1.015 185 D CB 0.148 40.931 40.800 -0.028 0.000 1.091 185 D HN 0.224 nan 8.370 nan 0.000 0.527 186 P HA -0.223 nan 4.420 nan 0.000 0.213 186 P C 1.827 179.112 177.300 -0.024 0.000 1.170 186 P CA 0.943 64.030 63.100 -0.020 0.000 0.902 186 P CB 0.024 31.714 31.700 -0.017 0.000 0.789 187 L N -0.015 121.192 121.223 -0.026 0.000 2.043 187 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 187 L C 2.553 179.402 176.870 -0.035 0.000 1.075 187 L CA 2.218 57.041 54.840 -0.028 0.000 0.752 187 L CB -1.663 40.379 42.059 -0.028 0.000 0.891 187 L HN -0.042 nan 8.230 nan 0.000 0.432 188 A N -0.156 122.639 122.820 -0.041 0.000 1.865 188 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 188 A C 2.271 179.830 177.584 -0.042 0.000 1.191 188 A CA 2.286 54.294 52.037 -0.049 0.000 0.623 188 A CB -0.928 18.040 19.000 -0.053 0.000 0.826 188 A HN 0.525 nan 8.150 nan 0.000 0.444 189 I N -0.405 120.144 120.570 -0.034 0.000 2.142 189 I HA -0.302 3.868 4.170 -0.000 0.000 0.240 189 I C 2.567 178.668 176.117 -0.027 0.000 1.078 189 I CA 1.991 63.273 61.300 -0.029 0.000 1.343 189 I CB -0.383 37.603 38.000 -0.024 0.000 1.046 189 I HN 0.438 nan 8.210 nan 0.000 0.405 190 K N 1.322 121.706 120.400 -0.026 0.000 2.059 190 K HA -0.235 4.085 4.320 -0.000 0.000 0.212 190 K C 2.139 178.723 176.600 -0.027 0.000 1.050 190 K CA 1.754 58.027 56.287 -0.024 0.000 0.927 190 K CB -0.016 32.471 32.500 -0.022 0.000 0.714 190 K HN 0.179 nan 8.250 nan 0.000 0.447 191 I N 1.585 122.135 120.570 -0.033 0.000 2.202 191 I HA -0.211 3.959 4.170 -0.000 0.000 0.242 191 I C 2.583 178.677 176.117 -0.038 0.000 1.091 191 I CA 1.244 62.521 61.300 -0.037 0.000 1.368 191 I CB -1.258 36.714 38.000 -0.047 0.000 1.058 191 I HN 0.219 nan 8.210 nan 0.000 0.410 192 V N -1.144 118.747 119.914 -0.039 0.000 2.490 192 V HA -0.206 3.914 4.120 -0.000 0.000 0.250 192 V C 2.134 178.211 176.094 -0.028 0.000 1.061 192 V CA 1.533 63.811 62.300 -0.036 0.000 1.064 192 V CB -0.963 30.838 31.823 -0.037 0.000 0.670 192 V HN 0.375 nan 8.190 nan 0.000 0.461 193 E N 1.248 121.433 120.200 -0.025 0.000 2.028 193 E HA -0.171 4.178 4.350 -0.000 0.000 0.190 193 E C 2.464 179.052 176.600 -0.019 0.000 0.984 193 E CA 1.392 57.780 56.400 -0.020 0.000 0.800 193 E CB -0.251 29.438 29.700 -0.018 0.000 0.758 193 E HN 0.787 nan 8.360 nan 0.000 0.448 194 R N 0.305 120.792 120.500 -0.021 0.000 2.127 194 R HA -0.025 4.315 4.340 -0.000 0.000 0.238 194 R C 1.627 177.916 176.300 -0.020 0.000 1.134 194 R CA 1.728 57.817 56.100 -0.019 0.000 0.975 194 R CB -0.195 30.092 30.300 -0.020 0.000 0.865 194 R HN -0.108 nan 8.270 nan 0.000 0.447 195 S N 0.186 115.872 115.700 -0.024 0.000 2.557 195 S HA 0.194 4.664 4.470 -0.000 0.000 0.223 195 S C -0.644 173.943 174.600 -0.021 0.000 0.969 195 S CA -0.428 57.758 58.200 -0.024 0.000 0.927 195 S CB 0.282 63.463 63.200 -0.032 0.000 0.806 195 S HN 0.318 nan 8.310 nan 0.000 0.489 196 K N 1.410 121.799 120.400 -0.018 0.000 3.730 196 K HA -0.178 4.142 4.320 -0.000 0.000 0.276 196 K C -0.878 175.714 176.600 -0.014 0.000 0.904 196 K CA 0.497 56.775 56.287 -0.014 0.000 0.741 196 K CB -1.621 30.872 32.500 -0.011 0.000 1.542 196 K HN 0.434 nan 8.250 nan 0.000 0.446 197 I N 1.766 122.325 120.570 -0.019 0.000 2.354 197 I HA 0.201 4.371 4.170 -0.000 0.000 0.292 197 I C 0.842 176.950 176.117 -0.015 0.000 0.989 197 I CA -0.809 60.479 61.300 -0.019 0.000 1.188 197 I CB 1.283 39.264 38.000 -0.033 0.000 1.342 197 I HN 0.248 nan 8.210 nan 0.000 0.457 198 R N 5.847 126.344 120.500 -0.005 0.000 2.357 198 R HA 0.624 4.964 4.340 -0.000 0.000 0.296 198 R C -1.498 174.795 176.300 -0.011 0.000 1.052 198 R CA -0.547 55.552 56.100 -0.002 0.000 0.988 198 R CB 1.235 31.543 30.300 0.013 0.000 1.025 198 R HN 0.342 nan 8.270 nan 0.000 0.469 199 V N 5.603 125.504 119.914 -0.020 0.000 2.398 199 V HA 0.335 4.455 4.120 -0.000 0.000 0.286 199 V C 0.186 176.255 176.094 -0.040 0.000 1.026 199 V CA -0.710 61.571 62.300 -0.032 0.000 0.868 199 V CB 1.396 33.195 31.823 -0.039 0.000 0.982 199 V HN 0.718 nan 8.190 nan 0.000 0.443 200 I N 5.390 125.933 120.570 -0.044 0.000 2.330 200 I HA 0.315 4.485 4.170 -0.000 0.000 0.286 200 I C -0.340 175.735 176.117 -0.071 0.000 1.025 200 I CA -0.573 60.691 61.300 -0.060 0.000 1.197 200 I CB 1.665 39.636 38.000 -0.049 0.000 1.358 200 I HN 0.294 nan 8.210 nan 0.000 0.467 201 V N 7.976 127.836 119.914 -0.090 0.000 2.432 201 V HA 0.398 4.518 4.120 -0.000 0.000 0.271 201 V C 0.230 176.259 176.094 -0.108 0.000 1.046 201 V CA -0.168 62.076 62.300 -0.094 0.000 0.945 201 V CB 0.976 32.736 31.823 -0.106 0.000 0.992 201 V HN 0.790 nan 8.190 nan 0.000 0.471 202 M N 3.064 122.608 119.600 -0.094 0.000 2.716 202 M HA 0.588 5.068 4.480 -0.000 0.000 0.278 202 M C -0.729 175.507 176.300 -0.107 0.000 1.281 202 M CA -0.667 54.575 55.300 -0.096 0.000 0.814 202 M CB 1.552 34.107 32.600 -0.076 0.000 1.719 202 M HN 0.262 nan 8.290 nan 0.000 0.457 203 N N 0.770 119.401 118.700 -0.116 0.000 2.444 203 N HA 0.167 4.907 4.740 -0.000 0.000 0.271 203 N C -0.094 175.357 175.510 -0.098 0.000 1.069 203 N CA -0.197 52.741 53.050 -0.186 0.000 0.965 203 N CB 0.783 39.176 38.487 -0.157 0.000 1.092 203 N HN 0.878 nan 8.380 nan 0.000 0.476 204 Y N 2.912 123.214 120.300 0.003 0.000 2.569 204 Y HA 0.039 4.589 4.550 -0.000 0.000 0.293 204 Y C 1.834 177.776 175.900 0.071 0.000 1.144 204 Y CA 0.372 58.481 58.100 0.015 0.000 1.321 204 Y CB -0.442 38.043 38.460 0.042 0.000 0.982 204 Y HN 0.423 nan 8.280 nan 0.000 0.558 205 R N 1.212 121.846 120.500 0.222 0.000 2.189 205 R HA 0.019 4.359 4.340 -0.000 0.000 0.223 205 R C 1.031 177.392 176.300 0.102 0.000 1.092 205 R CA 1.004 57.211 56.100 0.179 0.000 0.989 205 R CB -0.121 30.221 30.300 0.071 0.000 0.876 205 R HN 0.376 nan 8.270 nan 0.000 0.457 206 K N 0.159 120.597 120.400 0.062 0.000 2.493 206 K HA 0.168 4.488 4.320 -0.000 0.000 0.207 206 K C 0.581 177.195 176.600 0.024 0.000 1.033 206 K CA -0.107 56.198 56.287 0.029 0.000 1.161 206 K CB 0.439 32.938 32.500 -0.001 0.000 0.873 206 K HN 0.123 nan 8.250 nan 0.000 0.491 207 L N 0.982 122.235 121.223 0.049 0.000 2.450 207 L HA -0.164 4.176 4.340 -0.000 0.000 0.224 207 L C 1.225 178.098 176.870 0.005 0.000 1.149 207 L CA 1.036 55.886 54.840 0.017 0.000 0.816 207 L CB -0.695 41.378 42.059 0.025 0.000 0.932 207 L HN 0.426 nan 8.230 nan 0.000 0.449 208 N N -0.282 118.429 118.700 0.017 0.000 2.461 208 N HA -0.086 4.654 4.740 -0.000 0.000 0.188 208 N C 1.203 176.710 175.510 -0.004 0.000 1.134 208 N CA 0.278 53.333 53.050 0.009 0.000 0.878 208 N CB 0.117 38.615 38.487 0.019 0.000 0.972 208 N HN 0.165 nan 8.380 nan 0.000 0.456 209 R N -0.528 119.966 120.500 -0.011 0.000 2.642 209 R HA 0.273 4.613 4.340 -0.000 0.000 0.435 209 R C 0.455 176.735 176.300 -0.034 0.000 1.046 209 R CA -0.245 55.844 56.100 -0.018 0.000 1.103 209 R CB 0.054 30.348 30.300 -0.010 0.000 1.425 209 R HN 0.115 nan 8.270 nan 0.000 0.586 210 I N 0.833 121.372 120.570 -0.051 0.000 2.286 210 I HA -0.238 3.932 4.170 -0.000 0.000 0.248 210 I C 1.507 177.566 176.117 -0.097 0.000 1.115 210 I CA 1.565 62.818 61.300 -0.078 0.000 1.392 210 I CB 0.153 38.089 38.000 -0.106 0.000 1.065 210 I HN 0.185 nan 8.210 nan 0.000 0.418 211 I N 0.670 121.179 120.570 -0.100 0.000 2.286 211 I HA -0.271 3.899 4.170 -0.000 0.000 0.248 211 I C 2.100 178.199 176.117 -0.030 0.000 1.115 211 I CA 1.457 62.703 61.300 -0.089 0.000 1.392 211 I CB -1.538 36.426 38.000 -0.061 0.000 1.065 211 I HN 0.325 nan 8.210 nan 0.000 0.418 212 D N 0.848 121.235 120.400 -0.022 0.000 2.097 212 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 212 D C 2.375 178.671 176.300 -0.007 0.000 0.984 212 D CA 0.907 54.904 54.000 -0.005 0.000 0.826 212 D CB 0.068 40.865 40.800 -0.005 0.000 0.973 212 D HN 0.167 nan 8.370 nan 0.000 0.460 213 I N 1.509 122.066 120.570 -0.023 0.000 2.113 213 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 213 I C 2.702 178.810 176.117 -0.015 0.000 1.064 213 I CA 1.059 62.341 61.300 -0.029 0.000 1.320 213 I CB -1.121 36.853 38.000 -0.043 0.000 1.028 213 I HN 0.075 nan 8.210 nan 0.000 0.406 214 L N 0.666 121.884 121.223 -0.008 0.000 2.081 214 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 214 L C 2.039 178.942 176.870 0.055 0.000 1.080 214 L CA 1.544 56.402 54.840 0.030 0.000 0.754 214 L CB -0.513 41.576 42.059 0.051 0.000 0.893 214 L HN 0.405 nan 8.230 nan 0.000 0.433 215 K N 0.049 120.479 120.400 0.049 0.000 2.596 215 K HA 0.249 4.569 4.320 -0.000 0.000 0.211 215 K C 0.966 177.596 176.600 0.048 0.000 1.046 215 K CA 0.497 56.818 56.287 0.057 0.000 1.202 215 K CB 0.137 32.671 32.500 0.058 0.000 0.925 215 K HN 0.154 nan 8.250 nan 0.000 0.486 216 G N 1.295 110.120 108.800 0.040 0.000 2.168 216 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.257 216 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.257 216 G C 0.312 175.228 174.900 0.026 0.000 0.997 216 G CA 0.873 45.997 45.100 0.041 0.000 0.708 216 G HN 0.597 nan 8.290 nan 0.000 0.520 217 E N -0.149 120.059 120.200 0.013 0.000 2.041 217 E HA 0.187 4.537 4.350 -0.000 0.000 0.202 217 E C 1.150 177.746 176.600 -0.007 0.000 0.945 217 E CA 0.045 56.451 56.400 0.009 0.000 0.878 217 E CB -0.040 29.667 29.700 0.011 0.000 0.886 217 E HN 0.385 nan 8.360 nan 0.000 0.487 218 E N 1.224 121.416 120.200 -0.012 0.000 2.521 218 E HA -0.098 4.252 4.350 -0.000 0.000 0.270 218 E C -0.852 175.727 176.600 -0.036 0.000 1.082 218 E CA 0.027 56.415 56.400 -0.020 0.000 0.997 218 E CB 0.459 30.147 29.700 -0.020 0.000 0.990 218 E HN -0.124 nan 8.360 nan 0.000 0.458 219 V N 3.971 123.863 119.914 -0.036 0.000 2.539 219 V HA 0.201 4.321 4.120 -0.000 0.000 0.300 219 V C 0.238 176.283 176.094 -0.081 0.000 1.019 219 V CA 1.286 63.554 62.300 -0.053 0.000 1.160 219 V CB -0.693 31.108 31.823 -0.037 0.000 0.901 219 V HN 0.741 nan 8.190 nan 0.000 0.481 220 S N 3.293 118.923 115.700 -0.117 0.000 2.595 220 S HA 0.571 5.041 4.470 -0.000 0.000 0.270 220 S C -1.001 173.479 174.600 -0.200 0.000 1.145 220 S CA -0.930 57.183 58.200 -0.145 0.000 0.825 220 S CB 1.858 64.984 63.200 -0.122 0.000 1.107 220 S HN 0.496 nan 8.310 nan 0.000 0.461 221 S N 0.876 116.454 115.700 -0.202 0.000 2.478 221 S HA 0.605 5.075 4.470 -0.000 0.000 0.312 221 S C -0.634 173.853 174.600 -0.187 0.000 1.094 221 S CA -0.692 57.375 58.200 -0.221 0.000 1.081 221 S CB 0.445 63.513 63.200 -0.220 0.000 1.007 221 S HN 0.610 nan 8.310 nan 0.000 0.475 222 I N 3.820 124.258 120.570 -0.220 0.000 2.328 222 I HA 0.337 4.507 4.170 -0.000 0.000 0.287 222 I C -1.000 175.087 176.117 -0.050 0.000 1.012 222 I CA -0.710 60.513 61.300 -0.128 0.000 1.195 222 I CB 1.028 38.948 38.000 -0.132 0.000 1.350 222 I HN 0.443 nan 8.210 nan 0.000 0.464 223 I N 6.571 127.119 120.570 -0.037 0.000 2.312 223 I HA 0.145 4.315 4.170 -0.000 0.000 0.291 223 I C 0.432 176.549 176.117 0.001 0.000 1.031 223 I CA -0.142 61.147 61.300 -0.018 0.000 1.293 223 I CB 0.398 38.380 38.000 -0.030 0.000 1.403 223 I HN 0.394 nan 8.210 nan 0.000 0.484 224 E N 8.504 128.713 120.200 0.015 0.000 2.249 224 E HA 0.333 4.683 4.350 -0.000 0.000 0.280 224 E C -2.331 174.270 176.600 0.003 0.000 1.016 224 E CA -2.109 54.301 56.400 0.017 0.000 0.830 224 E CB 0.824 30.540 29.700 0.026 0.000 1.081 224 E HN 0.272 nan 8.360 nan 0.000 0.395 225 P HA 0.095 nan 4.420 nan 0.000 0.275 225 P C -0.280 177.016 177.300 -0.006 0.000 1.227 225 P CA -0.146 62.950 63.100 -0.007 0.000 0.781 225 P CB 1.047 32.741 31.700 -0.009 0.000 0.906 226 V N 0.000 119.909 119.914 -0.009 0.000 2.409 226 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 226 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 226 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 226 V HN 0.000 nan 8.190 nan 0.000 0.556