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 1pvc_1_2 DATA FIRST_RESID 6 DATA SEQUENCE ACGYSDRVLQ LTLGNSTITT QEAANSVVAY GRWPEFIRDD EANPVDQPTE DATA SEQUENCE PDVATCRFYT LDTVMWGKES KGWWWKLPDA LRDMGLFGQN MYYHYLGRSG DATA SEQUENCE YTVHVQCNAS KFHQGALGVF AIPEYCLAGD SDKQRYTSYA NANPGERGGK DATA SEQUENCE FYSQFNKDNA VTSPKREFCP VDYLLGCGVL LGNAFVYPHQ IINLRTNNSA DATA SEQUENCE TIVLPYVNAL AIDSMVKHNN WGIAILPLSP LDFAQDSSVE IPITVTIAPM DATA SEQUENCE CSEFNGLRNV TAPKFQ 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.524 177.584 -0.100 0.000 1.274 6 A CA 0.000 52.004 52.037 -0.055 0.000 0.836 6 A CB 0.000 18.980 19.000 -0.034 0.000 0.831 7 C N 0.438 119.654 119.300 -0.140 0.000 2.410 7 C HA 0.441 4.901 4.460 0.000 0.000 0.281 7 C C 1.918 176.679 174.990 -0.381 0.000 1.318 7 C CA 0.797 59.673 59.018 -0.236 0.000 1.776 7 C CB -1.059 26.535 27.740 -0.243 0.000 1.942 7 C HN 2.580 nan 8.230 nan 0.000 0.508 8 G N -1.791 106.772 108.800 -0.395 0.000 2.147 8 G HA2 -0.101 3.859 3.960 0.000 0.000 0.128 8 G HA3 -0.101 3.859 3.960 0.000 0.000 0.128 8 G C -0.415 174.314 174.900 -0.286 0.000 1.026 8 G CA -0.306 44.613 45.100 -0.301 0.000 0.693 8 G HN 0.492 nan 8.290 nan 0.000 0.499 9 Y N 1.516 121.811 120.300 -0.007 0.000 2.425 9 Y HA 0.561 5.111 4.550 -0.000 0.000 0.331 9 Y C 0.947 176.843 175.900 -0.006 0.000 1.157 9 Y CA -0.030 58.066 58.100 -0.007 0.000 1.372 9 Y CB 1.423 39.877 38.460 -0.008 0.000 1.253 9 Y HN 0.325 nan 8.280 nan 0.000 0.536 10 S N 1.159 116.948 115.700 0.148 0.000 2.570 10 S HA 0.312 4.782 4.470 0.000 0.000 0.286 10 S C 0.064 174.703 174.600 0.064 0.000 1.099 10 S CA -0.866 57.380 58.200 0.077 0.000 0.913 10 S CB 1.127 64.355 63.200 0.045 0.000 1.085 10 S HN 0.693 nan 8.310 nan 0.000 0.480 11 D N 2.362 122.788 120.400 0.043 0.000 2.336 11 D HA 0.050 4.690 4.640 0.000 0.000 0.229 11 D C 1.085 177.400 176.300 0.025 0.000 1.061 11 D CA 0.113 54.132 54.000 0.032 0.000 0.875 11 D CB -0.138 40.677 40.800 0.024 0.000 0.904 11 D HN 0.564 nan 8.370 nan 0.000 0.525 12 R N -0.334 120.181 120.500 0.026 0.000 2.254 12 R HA 0.219 4.559 4.340 0.000 0.000 0.195 12 R C -0.054 176.259 176.300 0.022 0.000 0.957 12 R CA 0.118 56.230 56.100 0.020 0.000 1.024 12 R CB 1.035 31.344 30.300 0.016 0.000 0.952 12 R HN 0.034 nan 8.270 nan 0.000 0.484 13 V N 2.482 122.414 119.914 0.030 0.000 2.407 13 V HA 0.414 4.534 4.120 0.000 0.000 0.291 13 V C -0.554 175.557 176.094 0.028 0.000 1.018 13 V CA -0.611 61.706 62.300 0.029 0.000 0.842 13 V CB 1.781 33.627 31.823 0.038 0.000 0.996 13 V HN 0.081 nan 8.190 nan 0.000 0.426 14 L N 4.047 125.274 121.223 0.006 0.000 2.393 14 L HA 0.694 5.034 4.340 0.000 0.000 0.260 14 L C -0.711 176.136 176.870 -0.039 0.000 1.002 14 L CA -0.620 54.214 54.840 -0.010 0.000 0.818 14 L CB 2.505 44.555 42.059 -0.015 0.000 1.369 14 L HN 0.621 nan 8.230 nan 0.000 0.412 15 Q N 2.170 121.948 119.800 -0.038 0.000 2.337 15 Q HA 0.692 5.032 4.340 0.000 0.000 0.270 15 Q C -1.983 173.992 176.000 -0.042 0.000 1.043 15 Q CA -0.624 55.146 55.803 -0.055 0.000 0.794 15 Q CB 2.204 30.924 28.738 -0.030 0.000 1.281 15 Q HN 0.582 nan 8.270 nan 0.000 0.446 16 L N 2.919 124.105 121.223 -0.060 0.000 2.333 16 L HA 0.605 4.945 4.340 0.000 0.000 0.280 16 L C -0.712 176.234 176.870 0.128 0.000 1.004 16 L CA -0.695 54.173 54.840 0.048 0.000 0.820 16 L CB 2.213 44.301 42.059 0.049 0.000 1.247 16 L HN 0.630 nan 8.230 nan 0.000 0.416 17 T N 4.501 119.137 114.554 0.138 0.000 2.841 17 T HA 0.684 5.034 4.350 0.000 0.000 0.285 17 T C -0.545 174.204 174.700 0.082 0.000 0.991 17 T CA -0.392 61.779 62.100 0.118 0.000 0.966 17 T CB 1.538 70.434 68.868 0.046 0.000 0.962 17 T HN 0.317 nan 8.240 nan 0.000 0.438 18 L N 2.709 123.953 121.223 0.035 0.000 2.476 18 L HA 0.593 4.933 4.340 0.000 0.000 0.269 18 L C 0.932 177.741 176.870 -0.100 0.000 0.965 18 L CA -0.432 54.339 54.840 -0.115 0.000 0.845 18 L CB 1.579 43.400 42.059 -0.396 0.000 1.259 18 L HN 0.955 nan 8.230 nan 0.000 0.403 19 G N 3.471 112.231 108.800 -0.068 0.000 2.591 19 G HA2 -0.399 3.561 3.960 0.000 0.000 0.298 19 G HA3 -0.399 3.561 3.960 0.000 0.000 0.298 19 G C 0.387 175.270 174.900 -0.028 0.000 1.195 19 G CA 0.687 45.756 45.100 -0.051 0.000 0.989 19 G HN 0.953 nan 8.290 nan 0.000 0.551 20 N N 0.981 119.662 118.700 -0.031 0.000 2.295 20 N HA 0.352 5.092 4.740 0.000 0.000 0.221 20 N C 0.318 175.827 175.510 -0.001 0.000 1.129 20 N CA 0.912 53.955 53.050 -0.013 0.000 0.836 20 N CB 0.193 38.673 38.487 -0.012 0.000 1.040 20 N HN 1.254 nan 8.380 nan 0.000 0.494 21 S N -1.629 114.085 115.700 0.022 0.000 2.521 21 S HA 0.687 5.157 4.470 0.000 0.000 0.295 21 S C -0.606 174.071 174.600 0.128 0.000 1.098 21 S CA -0.584 57.661 58.200 0.075 0.000 0.999 21 S CB 1.944 65.218 63.200 0.123 0.000 1.034 21 S HN 0.033 nan 8.310 nan 0.000 0.483 22 T N 2.990 117.570 114.554 0.042 0.000 2.876 22 T HA 0.601 4.951 4.350 0.000 0.000 0.289 22 T C -0.680 173.936 174.700 -0.140 0.000 1.014 22 T CA -0.544 61.552 62.100 -0.006 0.000 0.986 22 T CB 0.817 69.675 68.868 -0.016 0.000 1.021 22 T HN 0.675 nan 8.240 nan 0.000 0.458 23 I N 2.837 123.250 120.570 -0.262 0.000 2.509 23 I HA 0.499 4.669 4.170 0.000 0.000 0.293 23 I C 0.357 176.312 176.117 -0.270 0.000 1.020 23 I CA -0.811 60.253 61.300 -0.393 0.000 1.088 23 I CB 2.262 39.780 38.000 -0.804 0.000 1.267 23 I HN 0.679 nan 8.210 nan 0.000 0.430 24 T N 0.785 115.222 114.554 -0.194 0.000 2.908 24 T HA 0.663 5.013 4.350 0.000 0.000 0.290 24 T C -0.509 174.134 174.700 -0.095 0.000 1.034 24 T CA -0.741 61.285 62.100 -0.123 0.000 1.010 24 T CB 2.214 71.040 68.868 -0.071 0.000 1.068 24 T HN 0.606 nan 8.240 nan 0.000 0.481 25 T N 0.605 115.129 114.554 -0.051 0.000 2.956 25 T HA 0.394 4.744 4.350 0.000 0.000 0.312 25 T C -0.358 174.343 174.700 0.000 0.000 1.151 25 T CA -0.588 61.513 62.100 0.000 0.000 1.024 25 T CB 1.990 70.899 68.868 0.068 0.000 1.140 25 T HN 0.713 nan 8.240 nan 0.000 0.473 26 Q N 1.669 121.471 119.800 0.003 0.000 2.194 26 Q HA 0.278 4.618 4.340 0.000 0.000 0.214 26 Q C -0.250 175.754 176.000 0.006 0.000 0.838 26 Q CA 0.089 55.895 55.803 0.003 0.000 0.972 26 Q CB 0.988 29.725 28.738 -0.001 0.000 1.131 26 Q HN 0.658 nan 8.270 nan 0.000 0.498 27 E N 0.681 120.885 120.200 0.007 0.000 4.090 27 E HA 0.328 4.678 4.350 0.000 0.000 0.235 27 E C -1.158 175.444 176.600 0.004 0.000 1.187 27 E CA -0.273 56.129 56.400 0.004 0.000 1.308 27 E CB 1.228 30.927 29.700 -0.002 0.000 1.222 27 E HN 0.179 nan 8.360 nan 0.000 0.414 28 A N 0.684 123.512 122.820 0.012 0.000 2.257 28 A HA 0.785 5.105 4.320 0.000 0.000 0.289 28 A C 0.267 177.854 177.584 0.005 0.000 1.095 28 A CA -0.213 51.831 52.037 0.013 0.000 0.836 28 A CB 0.810 19.826 19.000 0.027 0.000 1.111 28 A HN 0.350 nan 8.150 nan 0.000 0.497 29 A N 1.691 124.510 122.820 -0.002 0.000 3.165 29 A HA 0.547 4.867 4.320 0.000 0.000 0.331 29 A C 0.407 177.989 177.584 -0.004 0.000 1.034 29 A CA -0.188 51.848 52.037 -0.002 0.000 0.906 29 A CB -0.824 18.172 19.000 -0.006 0.000 1.054 29 A HN 1.209 nan 8.150 nan 0.000 0.484 30 N N 0.179 118.881 118.700 0.004 0.000 3.057 30 N HA -0.206 4.534 4.740 0.000 0.000 0.194 30 N C -0.153 175.359 175.510 0.003 0.000 0.872 30 N CA 1.502 54.556 53.050 0.007 0.000 0.916 30 N CB -0.810 37.679 38.487 0.003 0.000 0.864 30 N HN 1.318 nan 8.380 nan 0.000 0.641 31 S N -1.492 114.210 115.700 0.004 0.000 2.556 31 S HA 0.696 5.166 4.470 0.000 0.000 0.271 31 S C -0.823 173.765 174.600 -0.021 0.000 1.135 31 S CA -0.778 57.419 58.200 -0.005 0.000 0.858 31 S CB 2.119 65.335 63.200 0.026 0.000 1.114 31 S HN 0.511 nan 8.310 nan 0.000 0.468 32 V N 1.619 121.495 119.914 -0.064 0.000 2.472 32 V HA 0.552 4.672 4.120 0.000 0.000 0.290 32 V C -0.617 175.422 176.094 -0.091 0.000 1.037 32 V CA -0.593 61.653 62.300 -0.089 0.000 0.908 32 V CB 1.731 33.459 31.823 -0.158 0.000 0.985 32 V HN 0.810 nan 8.190 nan 0.000 0.454 33 V N 4.551 124.434 119.914 -0.052 0.000 2.313 33 V HA 0.517 4.637 4.120 0.000 0.000 0.278 33 V C 0.600 176.646 176.094 -0.079 0.000 1.017 33 V CA -0.807 61.456 62.300 -0.062 0.000 0.823 33 V CB 1.312 33.203 31.823 0.114 0.000 1.010 33 V HN 1.005 nan 8.190 nan 0.000 0.443 34 A N 4.300 127.019 122.820 -0.168 0.000 2.566 34 A HA 0.335 4.655 4.320 0.000 0.000 0.245 34 A C 0.445 177.998 177.584 -0.051 0.000 1.056 34 A CA 0.345 52.245 52.037 -0.228 0.000 0.757 34 A CB -0.716 18.107 19.000 -0.296 0.000 0.979 34 A HN 1.087 nan 8.150 nan 0.000 0.508 35 Y N 0.292 120.658 120.300 0.109 0.000 4.324 35 Y HA -0.278 4.272 4.550 -0.000 0.000 0.224 35 Y C 1.695 177.650 175.900 0.091 0.000 1.113 35 Y CA 1.481 59.647 58.100 0.110 0.000 1.887 35 Y CB -1.836 36.705 38.460 0.135 0.000 1.602 35 Y HN 2.166 nan 8.280 nan 0.000 0.654 36 G N -0.442 108.460 108.800 0.171 0.000 2.168 36 G HA2 -0.343 3.617 3.960 0.000 0.000 0.257 36 G HA3 -0.343 3.617 3.960 0.000 0.000 0.257 36 G C 0.186 175.191 174.900 0.175 0.000 0.997 36 G CA 0.323 45.513 45.100 0.150 0.000 0.708 36 G HN 0.348 nan 8.290 nan 0.000 0.520 37 R N -0.664 119.947 120.500 0.185 0.000 2.393 37 R HA 0.276 4.616 4.340 0.000 0.000 0.315 37 R C -0.177 176.219 176.300 0.160 0.000 0.952 37 R CA -0.836 55.377 56.100 0.189 0.000 0.842 37 R CB 1.104 31.517 30.300 0.189 0.000 1.163 37 R HN 0.320 nan 8.270 nan 0.000 0.450 38 W N 5.634 126.953 121.300 0.032 0.000 2.202 38 W HA 0.235 4.895 4.660 0.000 0.000 0.332 38 W C -2.064 174.450 176.519 -0.008 0.000 1.263 38 W CA -1.457 55.888 57.345 -0.001 0.000 1.223 38 W CB 0.919 30.372 29.460 -0.011 0.000 1.128 38 W HN 0.322 nan 8.180 nan 0.000 0.573 39 P HA 0.022 nan 4.420 nan 0.000 0.270 39 P C -1.181 176.106 177.300 -0.022 0.000 1.223 39 P CA 0.625 63.644 63.100 -0.134 0.000 0.785 39 P CB 0.864 32.391 31.700 -0.290 0.000 0.923 40 E N -0.352 119.791 120.200 -0.095 0.000 2.423 40 E HA 0.472 4.822 4.350 0.000 0.000 0.280 40 E C -1.251 175.233 176.600 -0.194 0.000 1.030 40 E CA -0.817 55.532 56.400 -0.084 0.000 0.812 40 E CB 0.476 30.211 29.700 0.057 0.000 1.313 40 E HN 0.066 nan 8.360 nan 0.000 0.456 41 F N 0.730 120.669 119.950 -0.020 0.000 2.378 41 F HA 0.363 4.890 4.527 -0.000 0.000 0.319 41 F C 0.900 176.672 175.800 -0.048 0.000 1.155 41 F CA -0.584 57.381 58.000 -0.058 0.000 1.157 41 F CB 0.566 39.535 39.000 -0.051 0.000 1.252 41 F HN 0.313 nan 8.300 nan 0.000 0.550 42 I N 2.552 123.215 120.570 0.155 0.000 2.618 42 I HA 0.072 4.242 4.170 0.000 0.000 0.284 42 I C 0.343 176.503 176.117 0.072 0.000 1.146 42 I CA 0.088 61.427 61.300 0.065 0.000 1.425 42 I CB 0.281 38.288 38.000 0.013 0.000 1.383 42 I HN 0.428 nan 8.210 nan 0.000 0.562 43 R N 4.468 125.001 120.500 0.055 0.000 2.500 43 R HA 0.111 4.451 4.340 0.000 0.000 0.275 43 R C 0.434 176.749 176.300 0.025 0.000 1.051 43 R CA -0.787 55.338 56.100 0.042 0.000 1.088 43 R CB 0.696 31.021 30.300 0.041 0.000 1.063 43 R HN 0.526 nan 8.270 nan 0.000 0.511 44 D N 1.328 121.738 120.400 0.016 0.000 2.221 44 D HA -0.172 4.468 4.640 0.000 0.000 0.204 44 D C 1.052 177.360 176.300 0.013 0.000 0.982 44 D CA 1.500 55.506 54.000 0.009 0.000 0.857 44 D CB -0.059 40.743 40.800 0.005 0.000 0.934 44 D HN 0.586 nan 8.370 nan 0.000 0.475 45 D N -0.285 120.124 120.400 0.016 0.000 2.339 45 D HA -0.050 4.590 4.640 0.000 0.000 0.217 45 D C 0.891 177.203 176.300 0.020 0.000 1.050 45 D CA 0.266 54.276 54.000 0.017 0.000 0.856 45 D CB -0.258 40.551 40.800 0.017 0.000 0.922 45 D HN 0.204 nan 8.370 nan 0.000 0.518 46 E N -0.298 119.916 120.200 0.022 0.000 2.583 46 E HA 0.318 4.668 4.350 0.000 0.000 0.213 46 E C 0.089 176.701 176.600 0.021 0.000 0.989 46 E CA -0.347 56.068 56.400 0.025 0.000 0.991 46 E CB 1.170 30.889 29.700 0.031 0.000 1.040 46 E HN 0.257 nan 8.360 nan 0.000 0.481 47 A N 1.213 124.043 122.820 0.016 0.000 2.351 47 A HA 0.171 4.491 4.320 0.000 0.000 0.257 47 A C 0.511 178.103 177.584 0.013 0.000 1.087 47 A CA -0.025 52.018 52.037 0.011 0.000 0.798 47 A CB 0.523 19.528 19.000 0.008 0.000 1.033 47 A HN 0.241 nan 8.150 nan 0.000 0.488 48 N N 0.441 119.148 118.700 0.011 0.000 3.166 48 N HA 0.129 4.869 4.740 0.000 0.000 0.242 48 N C -1.858 173.667 175.510 0.024 0.000 1.017 48 N CA -0.144 52.917 53.050 0.019 0.000 1.113 48 N CB 0.206 38.705 38.487 0.021 0.000 1.629 48 N HN 0.590 nan 8.380 nan 0.000 0.601 49 P HA 0.014 nan 4.420 nan 0.000 0.266 49 P C 0.868 178.188 177.300 0.034 0.000 1.195 49 P CA 0.203 63.328 63.100 0.040 0.000 0.768 49 P CB 1.310 33.032 31.700 0.038 0.000 0.838 50 V N -1.220 118.719 119.914 0.042 0.000 3.506 50 V HA 0.027 4.147 4.120 0.000 0.000 0.263 50 V C 0.712 176.826 176.094 0.033 0.000 1.203 50 V CA 0.217 62.536 62.300 0.032 0.000 1.133 50 V CB -0.920 30.921 31.823 0.031 0.000 0.802 50 V HN 0.551 nan 8.190 nan 0.000 0.459 51 D N 1.006 121.435 120.400 0.047 0.000 2.362 51 D HA 0.091 4.731 4.640 0.000 0.000 0.242 51 D C 0.197 176.520 176.300 0.038 0.000 1.132 51 D CA -0.296 53.734 54.000 0.049 0.000 0.907 51 D CB 0.957 41.801 40.800 0.074 0.000 1.195 51 D HN 0.333 nan 8.370 nan 0.000 0.429 52 Q N 1.704 121.523 119.800 0.032 0.000 2.255 52 Q HA 0.162 4.502 4.340 0.000 0.000 0.280 52 Q C -2.202 173.816 176.000 0.029 0.000 1.068 52 Q CA -0.969 54.845 55.803 0.018 0.000 0.911 52 Q CB 0.426 29.173 28.738 0.015 0.000 1.157 52 Q HN 0.315 nan 8.270 nan 0.000 0.380 53 P HA 0.124 nan 4.420 nan 0.000 0.274 53 P C -0.957 176.356 177.300 0.022 0.000 1.237 53 P CA -0.343 62.763 63.100 0.009 0.000 0.793 53 P CB 0.761 32.447 31.700 -0.024 0.000 0.977 54 T N 0.519 115.101 114.554 0.047 0.000 2.909 54 T HA 0.343 4.693 4.350 0.000 0.000 0.286 54 T C -0.054 174.715 174.700 0.114 0.000 1.002 54 T CA -0.595 61.553 62.100 0.079 0.000 1.074 54 T CB 0.875 69.811 68.868 0.114 0.000 0.984 54 T HN 0.347 nan 8.240 nan 0.000 0.495 55 E N 2.212 122.471 120.200 0.099 0.000 2.675 55 E HA 0.214 4.564 4.350 0.000 0.000 0.236 55 E C -1.966 174.726 176.600 0.154 0.000 1.059 55 E CA -1.804 54.683 56.400 0.145 0.000 0.775 55 E CB 1.326 31.039 29.700 0.022 0.000 1.356 55 E HN 0.404 nan 8.360 nan 0.000 0.403 56 P HA -0.134 nan 4.420 nan 0.000 0.225 56 P C 0.274 177.655 177.300 0.136 0.000 1.148 56 P CA 0.847 64.038 63.100 0.151 0.000 0.779 56 P CB 0.279 32.080 31.700 0.168 0.000 0.780 57 D N -1.205 119.293 120.400 0.163 0.000 3.996 57 D HA -0.256 4.384 4.640 0.000 0.000 0.140 57 D C 1.143 177.497 176.300 0.090 0.000 0.829 57 D CA 2.638 56.715 54.000 0.129 0.000 1.111 57 D CB -1.238 39.620 40.800 0.097 0.000 0.516 57 D HN -0.024 nan 8.370 nan 0.000 0.517 58 V N -1.721 118.227 119.914 0.056 0.000 2.867 58 V HA 0.189 4.309 4.120 0.000 0.000 0.260 58 V C 2.266 178.382 176.094 0.037 0.000 1.099 58 V CA 2.562 64.878 62.300 0.027 0.000 1.122 58 V CB -1.303 30.528 31.823 0.014 0.000 0.708 58 V HN 0.674 nan 8.190 nan 0.000 0.490 59 A N 1.461 124.325 122.820 0.073 0.000 2.014 59 A HA -0.026 4.294 4.320 0.000 0.000 0.218 59 A C 2.355 180.035 177.584 0.161 0.000 1.163 59 A CA 2.071 54.165 52.037 0.095 0.000 0.652 59 A CB -0.627 18.430 19.000 0.094 0.000 0.808 59 A HN 0.782 nan 8.150 nan 0.000 0.449 60 T N -5.784 108.889 114.554 0.199 0.000 2.955 60 T HA 0.128 4.478 4.350 0.000 0.000 0.251 60 T C 0.441 175.277 174.700 0.227 0.000 1.002 60 T CA 0.291 62.596 62.100 0.342 0.000 0.970 60 T CB -0.509 68.640 68.868 0.468 0.000 1.091 60 T HN 0.208 nan 8.240 nan 0.000 0.495 61 C N 4.288 123.631 119.300 0.072 0.000 2.138 61 C HA 0.776 5.236 4.460 0.000 0.000 0.398 61 C C 0.527 175.396 174.990 -0.201 0.000 1.029 61 C CA -1.267 57.710 59.018 -0.069 0.000 1.426 61 C CB -2.029 25.680 27.740 -0.052 0.000 1.652 61 C HN 0.699 nan 8.230 nan 0.000 0.486 62 R N -0.155 120.142 120.500 -0.337 0.000 2.716 62 R HA 0.601 4.941 4.340 0.000 0.000 0.271 62 R C -1.615 174.306 176.300 -0.633 0.000 1.028 62 R CA -0.782 55.043 56.100 -0.459 0.000 0.883 62 R CB 0.626 30.709 30.300 -0.363 0.000 1.250 62 R HN 0.103 nan 8.270 nan 0.000 0.465 63 F N 1.448 121.191 119.950 -0.345 0.000 2.445 63 F HA 0.341 4.868 4.527 -0.000 0.000 0.359 63 F C -0.438 175.141 175.800 -0.368 0.000 1.101 63 F CA 0.027 57.857 58.000 -0.283 0.000 1.177 63 F CB 0.601 39.499 39.000 -0.170 0.000 1.110 63 F HN 0.281 nan 8.300 nan 0.000 0.522 64 Y N 1.231 121.594 120.300 0.106 0.000 2.331 64 Y HA 0.377 4.927 4.550 0.000 0.000 0.338 64 Y C 0.412 176.318 175.900 0.010 0.000 0.992 64 Y CA -0.940 57.183 58.100 0.039 0.000 1.121 64 Y CB 1.474 39.931 38.460 -0.005 0.000 1.184 64 Y HN 0.398 nan 8.280 nan 0.000 0.469 65 T N 5.435 120.065 114.554 0.126 0.000 2.767 65 T HA 0.474 4.824 4.350 0.000 0.000 0.288 65 T C 0.229 174.927 174.700 -0.003 0.000 0.963 65 T CA -0.633 61.480 62.100 0.021 0.000 1.019 65 T CB 0.173 69.038 68.868 -0.005 0.000 0.923 65 T HN 0.371 nan 8.240 nan 0.000 0.468 66 L N 1.966 123.142 121.223 -0.078 0.000 2.479 66 L HA 0.377 4.717 4.340 0.000 0.000 0.249 66 L C 0.635 177.470 176.870 -0.059 0.000 1.178 66 L CA -1.121 53.667 54.840 -0.087 0.000 0.811 66 L CB 0.324 42.261 42.059 -0.205 0.000 1.187 66 L HN 0.480 nan 8.230 nan 0.000 0.480 67 D N 0.586 120.977 120.400 -0.015 0.000 2.455 67 D HA 0.046 4.686 4.640 0.000 0.000 0.241 67 D C 0.028 176.320 176.300 -0.012 0.000 1.138 67 D CA 0.267 54.267 54.000 -0.000 0.000 0.877 67 D CB 0.770 41.587 40.800 0.028 0.000 1.187 67 D HN 0.436 nan 8.370 nan 0.000 0.451 68 T N 1.092 115.630 114.554 -0.028 0.000 2.932 68 T HA 0.296 4.646 4.350 0.000 0.000 0.312 68 T C 0.493 175.176 174.700 -0.029 0.000 1.071 68 T CA -0.490 61.579 62.100 -0.051 0.000 1.128 68 T CB 0.680 69.521 68.868 -0.046 0.000 0.984 68 T HN 0.227 nan 8.240 nan 0.000 0.549 69 V N 0.997 120.861 119.914 -0.083 0.000 3.019 69 V HA 0.733 4.853 4.120 0.000 0.000 0.317 69 V C -0.432 175.630 176.094 -0.053 0.000 1.094 69 V CA -1.244 61.016 62.300 -0.066 0.000 1.000 69 V CB 1.956 33.631 31.823 -0.246 0.000 1.060 69 V HN 0.638 nan 8.190 nan 0.000 0.443 70 M N 2.627 122.286 119.600 0.098 0.000 2.336 70 M HA 0.377 4.857 4.480 0.000 0.000 0.342 70 M C -1.191 175.332 176.300 0.371 0.000 1.128 70 M CA -0.167 55.232 55.300 0.165 0.000 1.016 70 M CB 1.710 34.405 32.600 0.158 0.000 1.665 70 M HN 1.026 nan 8.290 nan 0.000 0.445 71 W N 3.658 125.041 121.300 0.138 0.000 2.316 71 W HA 0.664 5.324 4.660 0.000 0.000 0.308 71 W C -0.569 176.079 176.519 0.216 0.000 1.106 71 W CA -0.799 56.723 57.345 0.295 0.000 1.262 71 W CB 0.868 30.444 29.460 0.193 0.000 1.233 71 W HN 0.687 nan 8.180 nan 0.000 0.447 72 G N 3.959 113.034 108.800 0.459 0.000 2.788 72 G HA2 0.235 4.195 3.960 0.000 0.000 0.293 72 G HA3 0.235 4.195 3.960 0.000 0.000 0.293 72 G C 0.218 175.220 174.900 0.169 0.000 1.305 72 G CA -0.670 44.539 45.100 0.182 0.000 1.005 72 G HN 0.410 nan 8.290 nan 0.000 0.496 73 K N -0.464 119.982 120.400 0.077 0.000 2.211 73 K HA -0.063 4.257 4.320 0.000 0.000 0.204 73 K C 1.041 177.722 176.600 0.135 0.000 1.047 73 K CA 1.020 57.358 56.287 0.084 0.000 0.935 73 K CB 0.215 32.745 32.500 0.051 0.000 0.728 73 K HN 0.306 nan 8.250 nan 0.000 0.452 74 E N 0.483 120.765 120.200 0.136 0.000 2.465 74 E HA 0.095 4.445 4.350 0.000 0.000 0.195 74 E C -0.377 176.293 176.600 0.116 0.000 1.028 74 E CA 0.043 56.514 56.400 0.117 0.000 0.899 74 E CB 0.658 30.413 29.700 0.091 0.000 1.032 74 E HN 0.007 nan 8.360 nan 0.000 0.468 75 S N 1.515 117.321 115.700 0.176 0.000 2.549 75 S HA 0.128 4.598 4.470 0.000 0.000 0.279 75 S C 1.242 175.789 174.600 -0.088 0.000 1.321 75 S CA -0.184 58.046 58.200 0.050 0.000 1.054 75 S CB 1.099 64.439 63.200 0.232 0.000 0.899 75 S HN 0.009 nan 8.310 nan 0.000 0.497 76 K N 1.287 121.535 120.400 -0.255 0.000 2.354 76 K HA 0.316 4.636 4.320 0.000 0.000 0.194 76 K C 0.988 177.386 176.600 -0.336 0.000 1.045 76 K CA 0.367 56.536 56.287 -0.196 0.000 1.026 76 K CB 0.350 32.796 32.500 -0.089 0.000 0.866 76 K HN 0.882 nan 8.250 nan 0.000 0.530 77 G N 0.243 108.589 108.800 -0.755 0.000 2.339 77 G HA2 0.096 4.056 3.960 0.000 0.000 0.381 77 G HA3 0.096 4.056 3.960 0.000 0.000 0.381 77 G C -1.846 172.661 174.900 -0.656 0.000 1.400 77 G CA -1.070 43.652 45.100 -0.629 0.000 1.002 77 G HN -0.004 nan 8.290 nan 0.000 0.633 78 W N -0.065 121.359 121.300 0.207 0.000 3.033 78 W HA 0.730 5.390 4.660 0.000 0.000 0.336 78 W C -0.581 175.890 176.519 -0.080 0.000 1.173 78 W CA -1.164 56.071 57.345 -0.183 0.000 1.185 78 W CB 2.156 31.401 29.460 -0.359 0.000 1.425 78 W HN 0.905 nan 8.180 nan 0.000 0.536 79 W N 1.121 122.204 121.300 -0.362 0.000 3.127 79 W HA 0.657 5.317 4.660 -0.000 0.000 0.330 79 W C -1.732 174.543 176.519 -0.406 0.000 1.187 79 W CA -1.674 55.586 57.345 -0.141 0.000 1.198 79 W CB 1.079 30.485 29.460 -0.090 0.000 1.408 79 W HN 0.407 nan 8.180 nan 0.000 0.529 80 W N 1.684 123.204 121.300 0.367 0.000 3.031 80 W HA 0.412 5.072 4.660 0.000 0.000 0.337 80 W C -0.486 176.226 176.519 0.322 0.000 1.187 80 W CA -0.982 56.484 57.345 0.202 0.000 1.166 80 W CB 2.616 32.106 29.460 0.050 0.000 1.437 80 W HN 0.033 nan 8.180 nan 0.000 0.551 81 K N 1.917 122.595 120.400 0.462 0.000 2.267 81 K HA 0.712 5.032 4.320 0.000 0.000 0.246 81 K C -0.869 175.849 176.600 0.197 0.000 0.954 81 K CA -1.074 55.412 56.287 0.331 0.000 0.824 81 K CB 2.200 34.880 32.500 0.300 0.000 1.167 81 K HN 0.393 nan 8.250 nan 0.000 0.431 82 L N 3.053 124.345 121.223 0.117 0.000 2.365 82 L HA 0.384 4.724 4.340 0.000 0.000 0.273 82 L C -1.512 175.434 176.870 0.127 0.000 1.000 82 L CA -1.797 53.026 54.840 -0.029 0.000 0.819 82 L CB 2.521 44.328 42.059 -0.421 0.000 1.284 82 L HN 0.372 nan 8.230 nan 0.000 0.418 83 P HA -0.078 nan 4.420 nan 0.000 0.245 83 P C 0.632 178.061 177.300 0.216 0.000 1.212 83 P CA 0.479 63.746 63.100 0.278 0.000 0.774 83 P CB 0.419 32.435 31.700 0.527 0.000 0.999 84 D N 1.841 122.347 120.400 0.177 0.000 2.133 84 D HA -0.210 4.430 4.640 0.000 0.000 0.192 84 D C 2.032 178.407 176.300 0.125 0.000 1.001 84 D CA 1.903 56.000 54.000 0.162 0.000 0.844 84 D CB -0.603 40.296 40.800 0.164 0.000 0.944 84 D HN 0.067 nan 8.370 nan 0.000 0.447 85 A N -0.497 122.390 122.820 0.112 0.000 2.125 85 A HA -0.024 4.296 4.320 0.000 0.000 0.219 85 A C 2.000 179.594 177.584 0.016 0.000 1.156 85 A CA 0.865 52.953 52.037 0.087 0.000 0.671 85 A CB -0.417 18.623 19.000 0.066 0.000 0.794 85 A HN 0.429 nan 8.150 nan 0.000 0.459 86 L N -0.733 120.509 121.223 0.031 0.000 2.728 86 L HA 0.102 4.442 4.340 0.000 0.000 0.238 86 L C 2.160 179.123 176.870 0.155 0.000 1.143 86 L CA 0.165 55.008 54.840 0.005 0.000 0.937 86 L CB -0.128 41.849 42.059 -0.135 0.000 1.225 86 L HN 0.511 nan 8.230 nan 0.000 0.507 87 R N -0.524 120.068 120.500 0.153 0.000 2.200 87 R HA -0.120 4.220 4.340 0.000 0.000 0.234 87 R C 0.151 176.560 176.300 0.180 0.000 1.127 87 R CA 1.354 57.541 56.100 0.144 0.000 0.989 87 R CB -0.247 30.168 30.300 0.191 0.000 0.869 87 R HN 0.257 nan 8.270 nan 0.000 0.459 88 D N 0.236 120.704 120.400 0.114 0.000 2.462 88 D HA 0.141 4.781 4.640 0.000 0.000 0.221 88 D C -0.206 176.104 176.300 0.017 0.000 1.173 88 D CA 0.021 54.078 54.000 0.095 0.000 0.831 88 D CB 0.490 41.327 40.800 0.062 0.000 1.001 88 D HN 0.122 nan 8.370 nan 0.000 0.499 89 M N 0.974 120.531 119.600 -0.072 0.000 2.151 89 M HA 0.276 4.756 4.480 0.000 0.000 0.349 89 M C 1.380 177.556 176.300 -0.207 0.000 1.284 89 M CA -0.101 55.016 55.300 -0.306 0.000 1.173 89 M CB 0.209 32.288 32.600 -0.868 0.000 1.469 89 M HN 0.113 nan 8.290 nan 0.000 0.439 90 G N 3.703 112.510 108.800 0.012 0.000 2.661 90 G HA2 -0.303 3.657 3.960 0.000 0.000 0.327 90 G HA3 -0.303 3.657 3.960 0.000 0.000 0.327 90 G C 0.767 175.751 174.900 0.139 0.000 1.320 90 G CA 0.261 45.448 45.100 0.145 0.000 0.997 90 G HN 0.676 nan 8.290 nan 0.000 0.543 91 L N 0.047 121.385 121.223 0.192 0.000 2.554 91 L HA 0.219 4.559 4.340 0.000 0.000 0.226 91 L C 2.465 179.414 176.870 0.130 0.000 1.137 91 L CA 0.706 55.627 54.840 0.135 0.000 0.863 91 L CB -0.274 41.859 42.059 0.123 0.000 0.985 91 L HN 0.468 nan 8.230 nan 0.000 0.451 92 F N 0.928 120.920 119.950 0.071 0.000 2.113 92 F HA -0.087 4.440 4.527 -0.000 0.000 0.297 92 F C 2.239 178.028 175.800 -0.018 0.000 1.103 92 F CA 1.632 59.666 58.000 0.056 0.000 1.248 92 F CB -0.511 38.521 39.000 0.052 0.000 0.999 92 F HN -0.005 nan 8.300 nan 0.000 0.475 93 G N -0.221 108.589 108.800 0.015 0.000 2.418 93 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 93 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 93 G C 1.479 176.366 174.900 -0.021 0.000 1.158 93 G CA 0.699 45.774 45.100 -0.040 0.000 0.771 93 G HN 0.330 nan 8.290 nan 0.000 0.545 94 Q N 0.719 120.550 119.800 0.051 0.000 2.050 94 Q HA -0.059 4.281 4.340 0.000 0.000 0.202 94 Q C 2.464 178.517 176.000 0.089 0.000 0.980 94 Q CA 0.934 56.828 55.803 0.152 0.000 0.840 94 Q CB -0.596 28.229 28.738 0.144 0.000 0.898 94 Q HN 0.473 nan 8.270 nan 0.000 0.424 95 N N 0.442 119.020 118.700 -0.203 0.000 2.120 95 N HA -0.119 4.621 4.740 0.000 0.000 0.188 95 N C 1.812 177.007 175.510 -0.525 0.000 1.024 95 N CA 0.939 53.700 53.050 -0.482 0.000 0.852 95 N CB -0.184 37.624 38.487 -1.131 0.000 1.003 95 N HN 0.268 nan 8.380 nan 0.000 0.424 96 M N -0.205 119.053 119.600 -0.570 0.000 2.108 96 M HA -0.217 4.263 4.480 0.000 0.000 0.261 96 M C 1.293 177.484 176.300 -0.182 0.000 1.066 96 M CA 1.682 56.767 55.300 -0.358 0.000 1.107 96 M CB -0.073 32.173 32.600 -0.591 0.000 1.356 96 M HN 0.053 nan 8.290 nan 0.000 0.406 97 Y N -1.497 118.793 120.300 -0.016 0.000 2.475 97 Y HA -0.051 4.499 4.550 0.000 0.000 0.289 97 Y C 1.558 177.402 175.900 -0.093 0.000 1.121 97 Y CA 0.807 58.890 58.100 -0.029 0.000 1.257 97 Y CB -0.475 37.943 38.460 -0.071 0.000 1.026 97 Y HN 0.257 nan 8.280 nan 0.000 0.555 98 Y N -1.174 119.154 120.300 0.047 0.000 2.561 98 Y HA -0.006 4.544 4.550 0.000 0.000 0.291 98 Y C 0.128 175.913 175.900 -0.191 0.000 1.141 98 Y CA 0.545 58.583 58.100 -0.103 0.000 1.303 98 Y CB -0.185 38.125 38.460 -0.251 0.000 1.015 98 Y HN 0.056 nan 8.280 nan 0.000 0.547 99 H N -2.736 116.438 119.070 0.174 0.000 2.538 99 H HA 0.119 4.675 4.556 0.000 0.000 0.353 99 H C 0.244 175.714 175.328 0.237 0.000 1.109 99 H CA -0.922 55.245 56.048 0.198 0.000 1.192 99 H CB 0.916 30.799 29.762 0.203 0.000 1.555 99 H HN -0.078 nan 8.280 nan 0.000 0.518 100 Y N 2.727 123.161 120.300 0.223 0.000 2.165 100 Y HA -0.008 4.542 4.550 0.000 0.000 0.286 100 Y C -0.410 175.594 175.900 0.174 0.000 1.155 100 Y CA 1.450 59.647 58.100 0.162 0.000 1.164 100 Y CB -0.039 38.495 38.460 0.123 0.000 0.978 100 Y HN 0.411 nan 8.280 nan 0.000 0.513 101 L N -0.041 121.178 121.223 -0.006 0.000 2.346 101 L HA 0.711 5.051 4.340 0.000 0.000 0.274 101 L C 0.053 176.923 176.870 -0.000 0.000 1.007 101 L CA -0.515 54.226 54.840 -0.165 0.000 0.818 101 L CB 2.119 44.001 42.059 -0.295 0.000 1.284 101 L HN 0.122 nan 8.230 nan 0.000 0.424 102 G N 1.370 110.127 108.800 -0.072 0.000 2.733 102 G HA2 0.670 4.630 3.960 0.000 0.000 0.297 102 G HA3 0.670 4.630 3.960 0.000 0.000 0.297 102 G C -2.064 172.624 174.900 -0.354 0.000 1.422 102 G CA -0.589 44.368 45.100 -0.237 0.000 0.942 102 G HN 0.562 nan 8.290 nan 0.000 0.510 103 R N -0.099 120.036 120.500 -0.608 0.000 2.673 103 R HA 0.785 5.125 4.340 0.000 0.000 0.281 103 R C -1.586 174.391 176.300 -0.539 0.000 0.991 103 R CA -0.571 55.107 56.100 -0.704 0.000 0.896 103 R CB 2.193 31.983 30.300 -0.850 0.000 1.201 103 R HN 0.690 nan 8.270 nan 0.000 0.457 104 S N 1.283 116.779 115.700 -0.340 0.000 2.542 104 S HA 0.580 5.050 4.470 0.000 0.000 0.276 104 S C -0.976 173.392 174.600 -0.386 0.000 1.148 104 S CA -0.273 57.715 58.200 -0.354 0.000 0.886 104 S CB 1.520 64.571 63.200 -0.248 0.000 1.109 104 S HN 0.865 nan 8.310 nan 0.000 0.458 105 G N 1.379 109.871 108.800 -0.513 0.000 2.613 105 G HA2 0.759 4.719 3.960 0.000 0.000 0.303 105 G HA3 0.759 4.719 3.960 0.000 0.000 0.303 105 G C -1.882 172.470 174.900 -0.914 0.000 1.312 105 G CA -0.409 44.404 45.100 -0.480 0.000 1.036 105 G HN 0.586 nan 8.290 nan 0.000 0.513 106 Y N -2.088 118.060 120.300 -0.253 0.000 2.552 106 Y HA 0.457 5.007 4.550 0.000 0.000 0.337 106 Y C 0.055 175.762 175.900 -0.322 0.000 1.094 106 Y CA -0.815 57.117 58.100 -0.280 0.000 1.028 106 Y CB 2.196 40.496 38.460 -0.268 0.000 1.321 106 Y HN 0.448 nan 8.280 nan 0.000 0.456 107 T N 2.633 117.117 114.554 -0.116 0.000 2.771 107 T HA 0.551 4.901 4.350 0.000 0.000 0.281 107 T C -0.770 173.949 174.700 0.032 0.000 0.982 107 T CA -0.578 61.474 62.100 -0.080 0.000 0.978 107 T CB 0.769 69.644 68.868 0.011 0.000 0.930 107 T HN 0.321 nan 8.240 nan 0.000 0.447 108 V N 4.151 124.043 119.914 -0.036 0.000 2.398 108 V HA 0.361 4.481 4.120 0.000 0.000 0.286 108 V C -0.492 175.605 176.094 0.005 0.000 1.026 108 V CA -0.714 61.554 62.300 -0.053 0.000 0.868 108 V CB 1.064 32.786 31.823 -0.168 0.000 0.982 108 V HN 0.858 nan 8.190 nan 0.000 0.443 109 H N 3.601 122.602 119.070 -0.114 0.000 2.708 109 H HA 0.641 5.197 4.556 0.000 0.000 0.320 109 H C -1.051 174.161 175.328 -0.193 0.000 0.991 109 H CA -0.371 55.580 56.048 -0.161 0.000 1.243 109 H CB 1.616 31.243 29.762 -0.226 0.000 1.446 109 H HN 0.415 nan 8.280 nan 0.000 0.502 110 V N 5.917 125.539 119.914 -0.485 0.000 2.427 110 V HA 0.302 4.422 4.120 0.000 0.000 0.286 110 V C -0.274 175.520 176.094 -0.500 0.000 1.034 110 V CA -0.594 61.456 62.300 -0.416 0.000 0.893 110 V CB 1.444 33.082 31.823 -0.308 0.000 0.982 110 V HN 0.785 nan 8.190 nan 0.000 0.452 111 Q N 3.055 122.631 119.800 -0.374 0.000 2.331 111 Q HA 0.635 4.975 4.340 0.000 0.000 0.267 111 Q C -0.884 175.007 176.000 -0.181 0.000 1.006 111 Q CA -0.234 55.397 55.803 -0.286 0.000 0.818 111 Q CB 2.125 30.738 28.738 -0.208 0.000 1.276 111 Q HN 0.778 nan 8.270 nan 0.000 0.450 112 C N 4.824 124.049 119.300 -0.126 0.000 2.892 112 C HA 0.424 4.884 4.460 0.000 0.000 0.360 112 C C -1.281 173.688 174.990 -0.034 0.000 1.054 112 C CA -0.700 58.286 59.018 -0.052 0.000 1.326 112 C CB -0.205 27.538 27.740 0.004 0.000 1.806 112 C HN 1.002 nan 8.230 nan 0.000 0.490 113 N N 4.074 122.740 118.700 -0.057 0.000 2.472 113 N HA 0.830 5.570 4.740 0.000 0.000 0.289 113 N C -0.077 175.353 175.510 -0.134 0.000 1.156 113 N CA -0.006 53.000 53.050 -0.073 0.000 0.940 113 N CB 2.389 40.833 38.487 -0.072 0.000 1.200 113 N HN 0.729 nan 8.380 nan 0.000 0.511 114 A N 0.667 123.375 122.820 -0.186 0.000 2.686 114 A HA 0.688 5.008 4.320 0.000 0.000 0.178 114 A C -0.539 176.846 177.584 -0.330 0.000 1.076 114 A CA 0.404 52.185 52.037 -0.426 0.000 1.681 114 A CB 0.026 18.769 19.000 -0.429 0.000 2.250 114 A HN 1.030 nan 8.150 nan 0.000 0.846 115 S N -1.564 114.030 115.700 -0.176 0.000 2.672 115 S HA 0.438 4.908 4.470 0.000 0.000 0.271 115 S C -0.422 174.286 174.600 0.179 0.000 1.171 115 S CA -0.044 58.204 58.200 0.081 0.000 0.817 115 S CB 0.858 64.202 63.200 0.240 0.000 1.150 115 S HN 0.461 nan 8.310 nan 0.000 0.478 116 K N -0.360 120.158 120.400 0.196 0.000 2.555 116 K HA 0.165 4.485 4.320 0.000 0.000 0.193 116 K C -0.149 176.373 176.600 -0.130 0.000 1.032 116 K CA 0.896 57.185 56.287 0.004 0.000 1.004 116 K CB -0.386 32.042 32.500 -0.120 0.000 0.804 116 K HN 0.559 nan 8.250 nan 0.000 0.496 117 F N -0.837 119.240 119.950 0.211 0.000 2.682 117 F HA 0.178 4.705 4.527 0.000 0.000 0.308 117 F C 0.403 176.377 175.800 0.289 0.000 1.093 117 F CA -0.517 57.612 58.000 0.215 0.000 1.244 117 F CB 0.212 39.355 39.000 0.238 0.000 1.052 117 F HN -0.074 nan 8.300 nan 0.000 0.573 118 H N 0.580 119.834 119.070 0.307 0.000 2.508 118 H HA 0.576 5.132 4.556 0.000 0.000 0.344 118 H C -0.113 175.277 175.328 0.102 0.000 1.192 118 H CA -0.622 55.557 56.048 0.219 0.000 1.290 118 H CB 0.946 30.727 29.762 0.031 0.000 1.571 118 H HN 0.128 nan 8.280 nan 0.000 0.555 119 Q N 0.248 120.155 119.800 0.179 0.000 2.462 119 Q HA 0.721 5.061 4.340 0.000 0.000 0.285 119 Q C -0.999 175.056 176.000 0.092 0.000 1.035 119 Q CA -1.331 54.543 55.803 0.117 0.000 0.799 119 Q CB 3.116 31.909 28.738 0.091 0.000 1.452 119 Q HN 0.900 nan 8.270 nan 0.000 0.404 120 G N -0.591 108.302 108.800 0.154 0.000 2.337 120 G HA2 0.499 4.459 3.960 0.000 0.000 0.310 120 G HA3 0.499 4.459 3.960 0.000 0.000 0.310 120 G C -1.967 173.161 174.900 0.380 0.000 1.534 120 G CA -0.304 44.965 45.100 0.281 0.000 0.982 120 G HN 1.055 nan 8.290 nan 0.000 0.672 121 A N 0.386 123.457 122.820 0.419 0.000 2.408 121 A HA 0.796 5.116 4.320 0.000 0.000 0.295 121 A C -0.692 176.988 177.584 0.160 0.000 1.040 121 A CA -0.509 51.682 52.037 0.255 0.000 0.707 121 A CB 1.165 20.269 19.000 0.175 0.000 1.235 121 A HN 1.104 nan 8.150 nan 0.000 0.418 122 L N 2.256 123.481 121.223 0.002 0.000 2.289 122 L HA 0.627 4.968 4.340 0.000 0.000 0.285 122 L C 0.912 177.715 176.870 -0.112 0.000 1.049 122 L CA -0.581 54.166 54.840 -0.156 0.000 0.804 122 L CB 1.921 43.793 42.059 -0.312 0.000 1.195 122 L HN 0.829 nan 8.230 nan 0.000 0.428 123 G N 2.688 111.413 108.800 -0.125 0.000 2.325 123 G HA2 0.502 4.462 3.960 0.000 0.000 0.298 123 G HA3 0.502 4.462 3.960 0.000 0.000 0.298 123 G C -0.694 173.829 174.900 -0.629 0.000 1.134 123 G CA -0.267 44.598 45.100 -0.393 0.000 0.876 123 G HN 0.316 nan 8.290 nan 0.000 0.452 124 V N 3.334 122.807 119.914 -0.735 0.000 2.334 124 V HA 0.452 4.572 4.120 0.000 0.000 0.281 124 V C -0.853 174.853 176.094 -0.647 0.000 1.016 124 V CA -0.560 61.451 62.300 -0.482 0.000 0.832 124 V CB 0.316 31.969 31.823 -0.282 0.000 0.999 124 V HN 0.551 nan 8.190 nan 0.000 0.439 125 F N 2.748 122.655 119.950 -0.073 0.000 2.495 125 F HA 0.794 5.321 4.527 -0.000 0.000 0.327 125 F C 0.430 176.165 175.800 -0.107 0.000 1.103 125 F CA -0.790 57.153 58.000 -0.095 0.000 0.949 125 F CB 1.924 40.821 39.000 -0.172 0.000 1.142 125 F HN 0.478 nan 8.300 nan 0.000 0.457 126 A N 4.766 127.619 122.820 0.055 0.000 2.273 126 A HA 0.809 5.129 4.320 0.000 0.000 0.315 126 A C -0.785 176.872 177.584 0.121 0.000 1.256 126 A CA -0.492 51.551 52.037 0.011 0.000 0.851 126 A CB 0.121 18.989 19.000 -0.220 0.000 1.172 126 A HN 0.751 nan 8.150 nan 0.000 0.508 127 I N 4.958 125.539 120.570 0.018 0.000 2.389 127 I HA 0.335 4.505 4.170 0.000 0.000 0.288 127 I C -2.233 173.793 176.117 -0.153 0.000 0.999 127 I CA -2.351 58.684 61.300 -0.443 0.000 1.129 127 I CB 2.541 39.948 38.000 -0.988 0.000 1.288 127 I HN 0.453 nan 8.210 nan 0.000 0.444 128 P HA 0.046 nan 4.420 nan 0.000 0.276 128 P C -0.558 176.593 177.300 -0.248 0.000 1.230 128 P CA 0.199 62.969 63.100 -0.550 0.000 0.776 128 P CB 0.632 31.979 31.700 -0.589 0.000 0.888 129 E N 0.520 120.609 120.200 -0.184 0.000 2.222 129 E HA -0.260 4.090 4.350 0.000 0.000 0.189 129 E C -0.583 176.038 176.600 0.035 0.000 1.415 129 E CA 0.710 57.092 56.400 -0.030 0.000 0.689 129 E CB -2.194 27.493 29.700 -0.021 0.000 1.107 129 E HN 0.529 nan 8.360 nan 0.000 0.350 130 Y N 0.910 121.134 120.300 -0.127 0.000 2.568 130 Y HA 0.130 4.680 4.550 0.000 0.000 0.338 130 Y C 0.163 175.932 175.900 -0.218 0.000 1.245 130 Y CA -1.473 56.522 58.100 -0.175 0.000 1.667 130 Y CB -0.118 38.245 38.460 -0.162 0.000 1.568 130 Y HN 0.269 nan 8.280 nan 0.000 0.471 131 C N 6.639 125.871 119.300 -0.113 0.000 2.632 131 C HA 0.361 4.821 4.460 0.000 0.000 0.415 131 C C 0.528 175.205 174.990 -0.521 0.000 1.332 131 C CA -0.646 58.214 59.018 -0.262 0.000 1.874 131 C CB -1.027 26.642 27.740 -0.118 0.000 2.596 131 C HN 0.667 nan 8.230 nan 0.000 0.590 132 L N 3.069 123.770 121.223 -0.871 0.000 2.334 132 L HA 0.670 5.010 4.340 0.000 0.000 0.272 132 L C 0.587 177.063 176.870 -0.656 0.000 1.020 132 L CA -0.342 53.827 54.840 -1.119 0.000 0.812 132 L CB 1.106 41.883 42.059 -2.136 0.000 1.264 132 L HN 0.746 nan 8.230 nan 0.000 0.439 133 A N 0.797 123.382 122.820 -0.393 0.000 2.302 133 A HA 0.673 4.993 4.320 0.000 0.000 0.285 133 A C 0.278 177.932 177.584 0.116 0.000 1.105 133 A CA 0.033 52.003 52.037 -0.111 0.000 0.816 133 A CB 0.775 19.696 19.000 -0.132 0.000 1.067 133 A HN 0.776 nan 8.150 nan 0.000 0.489 134 G N -0.408 108.510 108.800 0.195 0.000 2.557 134 G HA2 0.415 4.375 3.960 0.000 0.000 0.292 134 G HA3 0.415 4.375 3.960 0.000 0.000 0.292 134 G C 0.020 175.120 174.900 0.334 0.000 1.237 134 G CA 0.311 45.579 45.100 0.280 0.000 0.978 134 G HN 0.767 nan 8.290 nan 0.000 0.498 135 D N -2.212 118.355 120.400 0.278 0.000 2.342 135 D HA 0.149 4.789 4.640 0.000 0.000 0.221 135 D C 0.907 177.321 176.300 0.191 0.000 1.101 135 D CA 0.267 54.408 54.000 0.235 0.000 0.837 135 D CB 0.139 40.987 40.800 0.080 0.000 0.938 135 D HN 0.403 nan 8.370 nan 0.000 0.508 136 S N -1.383 114.474 115.700 0.261 0.000 2.776 136 S HA 0.294 4.764 4.470 0.000 0.000 0.292 136 S C -0.009 174.705 174.600 0.191 0.000 1.187 136 S CA -0.719 57.591 58.200 0.183 0.000 0.834 136 S CB 1.275 64.557 63.200 0.136 0.000 1.199 136 S HN -0.225 nan 8.310 nan 0.000 0.514 137 D N 0.720 121.187 120.400 0.112 0.000 2.310 137 D HA 0.094 4.734 4.640 0.000 0.000 0.212 137 D C 0.043 176.356 176.300 0.022 0.000 0.965 137 D CA 0.960 55.001 54.000 0.068 0.000 0.879 137 D CB -0.075 40.744 40.800 0.032 0.000 0.921 137 D HN 0.405 nan 8.370 nan 0.000 0.510 138 K N 1.187 121.586 120.400 -0.001 0.000 2.276 138 K HA 0.227 4.547 4.320 0.000 0.000 0.283 138 K C 0.165 176.770 176.600 0.008 0.000 1.044 138 K CA -0.208 56.022 56.287 -0.095 0.000 0.944 138 K CB 1.074 33.363 32.500 -0.351 0.000 1.012 138 K HN -0.012 nan 8.250 nan 0.000 0.472 139 Q N 1.743 121.541 119.800 -0.003 0.000 2.235 139 Q HA 0.244 4.584 4.340 0.000 0.000 0.250 139 Q C -0.537 175.518 176.000 0.093 0.000 0.909 139 Q CA -0.424 55.406 55.803 0.046 0.000 0.910 139 Q CB 1.231 29.979 28.738 0.017 0.000 1.223 139 Q HN 0.427 nan 8.270 nan 0.000 0.432 140 R N 1.118 121.691 120.500 0.121 0.000 3.422 140 R HA -0.252 4.088 4.340 0.000 0.000 0.267 140 R C -0.380 176.043 176.300 0.206 0.000 1.074 140 R CA 0.313 56.495 56.100 0.135 0.000 0.718 140 R CB -1.567 28.788 30.300 0.092 0.000 1.157 140 R HN 0.670 nan 8.270 nan 0.000 0.440 141 Y N 0.020 120.337 120.300 0.029 0.000 2.467 141 Y HA 0.176 4.726 4.550 0.000 0.000 0.250 141 Y C 0.555 176.443 175.900 -0.019 0.000 1.155 141 Y CA 0.163 58.269 58.100 0.011 0.000 1.249 141 Y CB 0.916 39.385 38.460 0.015 0.000 1.146 141 Y HN -0.008 nan 8.280 nan 0.000 0.524 142 T N 1.689 116.205 114.554 -0.063 0.000 2.902 142 T HA 0.146 4.496 4.350 0.000 0.000 0.301 142 T C 0.485 175.024 174.700 -0.268 0.000 1.012 142 T CA 0.385 62.322 62.100 -0.271 0.000 1.151 142 T CB 0.336 68.900 68.868 -0.508 0.000 0.946 142 T HN 0.420 nan 8.240 nan 0.000 0.542 143 S N 3.070 118.599 115.700 -0.286 0.000 2.614 143 S HA 0.185 4.655 4.470 0.000 0.000 0.265 143 S C 1.007 175.556 174.600 -0.084 0.000 1.303 143 S CA -0.846 57.252 58.200 -0.171 0.000 1.000 143 S CB 0.330 63.432 63.200 -0.164 0.000 0.935 143 S HN 0.687 nan 8.310 nan 0.000 0.551 144 Y N 1.983 122.230 120.300 -0.089 0.000 2.114 144 Y HA -0.179 4.371 4.550 -0.000 0.000 0.282 144 Y C 2.554 178.476 175.900 0.037 0.000 1.165 144 Y CA 2.336 60.423 58.100 -0.022 0.000 1.148 144 Y CB -1.029 37.410 38.460 -0.035 0.000 0.972 144 Y HN 0.837 nan 8.280 nan 0.000 0.504 145 A N 0.093 123.007 122.820 0.156 0.000 2.019 145 A HA -0.190 4.130 4.320 0.000 0.000 0.219 145 A C 1.929 179.557 177.584 0.074 0.000 1.164 145 A CA 1.851 54.013 52.037 0.209 0.000 0.644 145 A CB -0.581 18.546 19.000 0.211 0.000 0.805 145 A HN 0.603 nan 8.150 nan 0.000 0.449 146 N N -0.151 118.516 118.700 -0.055 0.000 2.395 146 N HA 0.075 4.815 4.740 0.000 0.000 0.175 146 N C 1.699 177.098 175.510 -0.186 0.000 1.029 146 N CA 1.122 54.101 53.050 -0.118 0.000 0.897 146 N CB -0.305 38.066 38.487 -0.193 0.000 0.991 146 N HN 0.426 nan 8.380 nan 0.000 0.441 147 A N 0.349 122.995 122.820 -0.289 0.000 2.066 147 A HA 0.040 4.360 4.320 0.000 0.000 0.218 147 A C 0.639 178.294 177.584 0.119 0.000 1.157 147 A CA 0.706 52.608 52.037 -0.225 0.000 0.670 147 A CB -0.006 18.878 19.000 -0.193 0.000 0.804 147 A HN 0.128 nan 8.150 nan 0.000 0.453 148 N N 0.354 119.055 118.700 0.002 0.000 2.851 148 N HA 0.200 4.940 4.740 0.000 0.000 0.248 148 N C -2.450 173.064 175.510 0.007 0.000 1.221 148 N CA -1.014 52.055 53.050 0.032 0.000 0.847 148 N CB 1.355 39.790 38.487 -0.086 0.000 1.150 148 N HN 0.250 nan 8.380 nan 0.000 0.507 149 P HA 0.041 nan 4.420 nan 0.000 0.242 149 P C 0.933 178.157 177.300 -0.127 0.000 1.197 149 P CA 0.631 63.662 63.100 -0.115 0.000 0.765 149 P CB 0.620 32.174 31.700 -0.242 0.000 0.936 150 G N 2.597 111.350 108.800 -0.078 0.000 2.569 150 G HA2 -0.325 3.635 3.960 0.000 0.000 0.259 150 G HA3 -0.325 3.635 3.960 0.000 0.000 0.259 150 G C 0.826 175.764 174.900 0.062 0.000 1.263 150 G CA 0.491 45.563 45.100 -0.047 0.000 0.928 150 G HN 0.412 nan 8.290 nan 0.000 0.572 151 E N 0.377 120.615 120.200 0.063 0.000 2.418 151 E HA -0.042 4.308 4.350 0.000 0.000 0.197 151 E C 2.223 178.982 176.600 0.265 0.000 1.026 151 E CA 1.039 57.529 56.400 0.151 0.000 0.862 151 E CB -0.056 29.674 29.700 0.051 0.000 0.799 151 E HN 0.614 nan 8.360 nan 0.000 0.518 152 R N 1.074 121.633 120.500 0.099 0.000 2.115 152 R HA -0.019 4.321 4.340 0.000 0.000 0.230 152 R C 0.986 177.198 176.300 -0.148 0.000 1.111 152 R CA 1.119 57.231 56.100 0.021 0.000 0.976 152 R CB -0.499 29.765 30.300 -0.060 0.000 0.870 152 R HN 0.288 nan 8.270 nan 0.000 0.445 153 G N -1.367 107.219 108.800 -0.356 0.000 2.697 153 G HA2 -0.180 3.780 3.960 0.000 0.000 0.240 153 G HA3 -0.180 3.780 3.960 0.000 0.000 0.240 153 G C -0.094 174.108 174.900 -1.163 0.000 1.346 153 G CA -0.417 44.038 45.100 -1.075 0.000 0.887 153 G HN 0.676 nan 8.290 nan 0.000 0.569 154 G N -1.603 106.088 108.800 -1.848 0.000 3.105 154 G HA2 0.769 4.729 3.960 0.000 0.000 0.277 154 G HA3 0.769 4.729 3.960 0.000 0.000 0.277 154 G C -0.843 173.340 174.900 -1.196 0.000 1.375 154 G CA -0.129 44.024 45.100 -1.579 0.000 0.962 154 G HN 0.750 nan 8.290 nan 0.000 0.541 155 K N -1.099 118.894 120.400 -0.679 0.000 2.444 155 K HA 0.605 4.925 4.320 0.000 0.000 0.252 155 K C -1.513 174.760 176.600 -0.544 0.000 0.993 155 K CA -0.591 55.367 56.287 -0.549 0.000 0.847 155 K CB 2.288 34.495 32.500 -0.488 0.000 1.340 155 K HN 0.303 nan 8.250 nan 0.000 0.446 156 F N 0.489 120.167 119.950 -0.454 0.000 2.450 156 F HA 0.471 4.998 4.527 -0.000 0.000 0.328 156 F C -0.296 175.065 175.800 -0.731 0.000 1.068 156 F CA -0.250 57.498 58.000 -0.420 0.000 1.007 156 F CB 0.855 39.739 39.000 -0.194 0.000 1.251 156 F HN 0.315 nan 8.300 nan 0.000 0.492 157 Y N -0.911 119.524 120.300 0.224 0.000 2.602 157 Y HA 0.295 4.845 4.550 0.000 0.000 0.342 157 Y C 0.789 176.790 175.900 0.168 0.000 1.029 157 Y CA -1.031 57.155 58.100 0.144 0.000 1.080 157 Y CB 1.652 40.183 38.460 0.118 0.000 1.284 157 Y HN 0.413 nan 8.280 nan 0.000 0.485 158 S N -0.057 115.841 115.700 0.330 0.000 2.527 158 S HA 0.022 4.492 4.470 0.000 0.000 0.222 158 S C -0.171 174.614 174.600 0.309 0.000 0.985 158 S CA 0.227 58.592 58.200 0.276 0.000 0.921 158 S CB -0.203 63.116 63.200 0.197 0.000 0.772 158 S HN 0.639 nan 8.310 nan 0.000 0.529 159 Q N -0.751 119.226 119.800 0.296 0.000 2.575 159 Q HA 0.413 4.753 4.340 0.000 0.000 0.290 159 Q C -1.439 174.716 176.000 0.257 0.000 0.963 159 Q CA -0.918 55.046 55.803 0.270 0.000 0.783 159 Q CB 0.612 29.462 28.738 0.188 0.000 1.467 159 Q HN 0.069 nan 8.270 nan 0.000 0.402 160 F N 2.200 122.203 119.950 0.087 0.000 2.466 160 F HA 0.328 4.855 4.527 0.000 0.000 0.363 160 F C -0.907 174.896 175.800 0.004 0.000 1.109 160 F CA -0.538 57.488 58.000 0.044 0.000 1.161 160 F CB 0.276 39.300 39.000 0.041 0.000 1.117 160 F HN 0.529 nan 8.300 nan 0.000 0.539 161 N N 5.877 124.299 118.700 -0.463 0.000 2.546 161 N HA 0.151 4.891 4.740 0.000 0.000 0.238 161 N C -0.951 174.109 175.510 -0.751 0.000 0.984 161 N CA -0.781 51.979 53.050 -0.484 0.000 0.935 161 N CB 1.008 39.279 38.487 -0.359 0.000 1.122 161 N HN 0.481 nan 8.380 nan 0.000 0.510 162 K N 1.728 121.634 120.400 -0.823 0.000 2.379 162 K HA 0.005 4.325 4.320 0.000 0.000 0.284 162 K C -0.559 175.866 176.600 -0.292 0.000 1.044 162 K CA -0.441 55.454 56.287 -0.653 0.000 0.974 162 K CB 0.486 32.748 32.500 -0.396 0.000 0.962 162 K HN 0.414 nan 8.250 nan 0.000 0.474 163 D N 3.348 123.638 120.400 -0.184 0.000 2.382 163 D HA -0.021 4.619 4.640 0.000 0.000 0.259 163 D C 0.336 176.604 176.300 -0.053 0.000 1.224 163 D CA 0.338 54.283 54.000 -0.091 0.000 0.894 163 D CB 0.572 41.351 40.800 -0.035 0.000 1.127 163 D HN 0.457 nan 8.370 nan 0.000 0.487 164 N N 2.626 121.294 118.700 -0.054 0.000 2.322 164 N HA 0.050 4.790 4.740 0.000 0.000 0.181 164 N C -0.002 175.499 175.510 -0.016 0.000 1.088 164 N CA -0.003 53.027 53.050 -0.033 0.000 0.885 164 N CB 0.351 38.814 38.487 -0.040 0.000 1.013 164 N HN 0.481 nan 8.380 nan 0.000 0.472 165 A N 1.664 124.476 122.820 -0.013 0.000 3.051 165 A HA 0.176 4.496 4.320 0.000 0.000 0.275 165 A C 0.313 177.904 177.584 0.011 0.000 1.900 165 A CA -0.086 51.949 52.037 -0.003 0.000 1.496 165 A CB -0.884 18.113 19.000 -0.005 0.000 1.013 165 A HN -0.051 nan 8.150 nan 0.000 0.611 166 V N 2.745 122.665 119.914 0.010 0.000 2.341 166 V HA 0.344 4.464 4.120 0.000 0.000 0.248 166 V C 1.232 177.335 176.094 0.014 0.000 1.107 166 V CA 1.263 63.573 62.300 0.016 0.000 1.069 166 V CB -0.641 31.185 31.823 0.005 0.000 1.177 166 V HN 1.056 nan 8.190 nan 0.000 0.492 167 T N 0.944 115.512 114.554 0.023 0.000 3.993 167 T HA -0.041 4.309 4.350 0.000 0.000 0.340 167 T C 0.462 175.177 174.700 0.026 0.000 0.865 167 T CA 0.691 62.803 62.100 0.019 0.000 1.246 167 T CB -0.266 68.608 68.868 0.009 0.000 0.970 167 T HN 0.439 nan 8.240 nan 0.000 0.524 168 S N 3.472 119.187 115.700 0.025 0.000 2.317 168 S HA 0.570 5.040 4.470 0.000 0.000 0.144 168 S C -2.974 171.642 174.600 0.026 0.000 1.660 168 S CA -1.003 57.211 58.200 0.023 0.000 1.273 168 S CB 1.225 64.431 63.200 0.011 0.000 1.330 168 S HN 0.559 nan 8.310 nan 0.000 0.395 169 P HA 0.226 nan 4.420 nan 0.000 0.271 169 P C 0.270 177.582 177.300 0.020 0.000 1.216 169 P CA -0.267 62.873 63.100 0.068 0.000 0.776 169 P CB 0.952 32.758 31.700 0.177 0.000 0.881 170 K N 1.748 122.150 120.400 0.003 0.000 2.211 170 K HA -0.056 4.264 4.320 0.000 0.000 0.203 170 K C 0.516 177.076 176.600 -0.066 0.000 1.050 170 K CA 0.430 56.701 56.287 -0.026 0.000 0.945 170 K CB -0.208 32.279 32.500 -0.022 0.000 0.732 170 K HN 0.432 nan 8.250 nan 0.000 0.451 171 R N 1.289 121.745 120.500 -0.074 0.000 3.264 171 R HA -0.187 4.153 4.340 0.000 0.000 0.251 171 R C -1.037 175.156 176.300 -0.178 0.000 0.971 171 R CA 0.616 56.610 56.100 -0.177 0.000 0.658 171 R CB -1.999 28.080 30.300 -0.369 0.000 1.095 171 R HN 0.404 nan 8.270 nan 0.000 0.443 172 E N -0.276 119.865 120.200 -0.098 0.000 2.249 172 E HA 0.438 4.788 4.350 0.000 0.000 0.263 172 E C -0.277 176.311 176.600 -0.020 0.000 0.950 172 E CA -1.008 55.329 56.400 -0.105 0.000 0.827 172 E CB 0.729 30.428 29.700 -0.003 0.000 1.220 172 E HN -0.092 nan 8.360 nan 0.000 0.411 173 F N 0.400 120.382 119.950 0.053 0.000 2.406 173 F HA 0.183 4.710 4.527 0.000 0.000 0.327 173 F C 0.598 176.466 175.800 0.112 0.000 1.153 173 F CA -1.015 56.999 58.000 0.023 0.000 1.218 173 F CB 0.718 39.658 39.000 -0.100 0.000 1.215 173 F HN 0.285 nan 8.300 nan 0.000 0.570 174 C N 4.973 124.481 119.300 0.347 0.000 3.188 174 C HA 0.489 4.949 4.460 0.000 0.000 0.230 174 C C -2.668 172.512 174.990 0.317 0.000 1.239 174 C CA -2.062 57.183 59.018 0.378 0.000 1.494 174 C CB -0.994 26.969 27.740 0.372 0.000 1.798 174 C HN 0.430 nan 8.230 nan 0.000 0.458 175 P HA 0.182 nan 4.420 nan 0.000 0.275 175 P C -0.341 177.096 177.300 0.229 0.000 1.276 175 P CA 0.222 63.314 63.100 -0.012 0.000 0.782 175 P CB 0.713 32.119 31.700 -0.490 0.000 0.851 176 V N 4.332 124.359 119.914 0.189 0.000 2.461 176 V HA 0.024 4.144 4.120 0.000 0.000 0.275 176 V C 1.428 177.586 176.094 0.106 0.000 1.047 176 V CA -0.004 62.397 62.300 0.168 0.000 0.955 176 V CB 0.989 32.819 31.823 0.011 0.000 0.988 176 V HN 0.582 nan 8.190 nan 0.000 0.471 177 D N 4.579 125.066 120.400 0.146 0.000 2.092 177 D HA -0.299 4.341 4.640 0.000 0.000 0.193 177 D C 1.622 177.868 176.300 -0.090 0.000 0.994 177 D CA 2.174 56.144 54.000 -0.051 0.000 0.828 177 D CB -0.601 40.182 40.800 -0.028 0.000 0.963 177 D HN 0.748 nan 8.370 nan 0.000 0.450 178 Y N -0.212 120.073 120.300 -0.026 0.000 2.616 178 Y HA 0.283 4.833 4.550 0.000 0.000 0.296 178 Y C 1.579 177.463 175.900 -0.028 0.000 1.154 178 Y CA 0.121 58.201 58.100 -0.032 0.000 1.325 178 Y CB -0.542 37.916 38.460 -0.003 0.000 1.007 178 Y HN -0.018 nan 8.280 nan 0.000 0.542 179 L N 0.896 121.788 121.223 -0.551 0.000 2.700 179 L HA 0.195 4.535 4.340 0.000 0.000 0.234 179 L C 0.655 177.425 176.870 -0.166 0.000 1.156 179 L CA -0.353 54.261 54.840 -0.377 0.000 0.946 179 L CB 0.091 41.861 42.059 -0.482 0.000 1.216 179 L HN 0.289 nan 8.230 nan 0.000 0.493 180 L N 1.727 122.876 121.223 -0.123 0.000 3.976 180 L HA -0.294 4.046 4.340 0.000 0.000 0.418 180 L C 1.091 178.086 176.870 0.209 0.000 1.177 180 L CA 1.038 55.865 54.840 -0.022 0.000 0.968 180 L CB -1.486 40.533 42.059 -0.066 0.000 1.933 180 L HN 0.578 nan 8.230 nan 0.000 0.976 181 G N -1.773 107.118 108.800 0.151 0.000 2.168 181 G HA2 -0.372 3.588 3.960 0.000 0.000 0.263 181 G HA3 -0.372 3.588 3.960 0.000 0.000 0.263 181 G C 0.827 175.637 174.900 -0.150 0.000 0.977 181 G CA 0.572 45.680 45.100 0.013 0.000 0.659 181 G HN 1.841 nan 8.290 nan 0.000 0.533 182 C N -3.231 116.013 119.300 -0.094 0.000 3.725 182 C HA 0.711 5.171 4.460 0.000 0.000 0.294 182 C C 1.677 176.611 174.990 -0.094 0.000 2.443 182 C CA 0.388 59.337 59.018 -0.116 0.000 1.613 182 C CB -0.156 27.542 27.740 -0.069 0.000 3.378 182 C HN 2.312 nan 8.230 nan 0.000 0.406 183 G N 1.027 109.757 108.800 -0.116 0.000 2.132 183 G HA2 0.009 3.969 3.960 0.000 0.000 0.234 183 G HA3 0.009 3.969 3.960 0.000 0.000 0.234 183 G C -0.152 174.701 174.900 -0.079 0.000 0.989 183 G CA 0.781 45.814 45.100 -0.111 0.000 0.676 183 G HN 2.012 nan 8.290 nan 0.000 0.522 184 V N -2.554 117.318 119.914 -0.070 0.000 3.113 184 V HA 0.888 5.008 4.120 0.000 0.000 0.316 184 V C 0.615 176.675 176.094 -0.057 0.000 1.125 184 V CA -1.733 60.538 62.300 -0.049 0.000 1.026 184 V CB 2.002 33.807 31.823 -0.030 0.000 1.080 184 V HN 0.305 nan 8.190 nan 0.000 0.444 185 L N 2.012 123.215 121.223 -0.034 0.000 2.326 185 L HA 0.301 4.641 4.340 0.000 0.000 0.278 185 L C 1.490 178.335 176.870 -0.041 0.000 1.092 185 L CA -0.623 54.210 54.840 -0.010 0.000 0.810 185 L CB 1.476 43.552 42.059 0.028 0.000 1.153 185 L HN 0.714 nan 8.230 nan 0.000 0.439 186 L N 3.359 124.554 121.223 -0.047 0.000 2.129 186 L HA -0.159 4.181 4.340 0.000 0.000 0.212 186 L C 1.976 178.804 176.870 -0.070 0.000 1.087 186 L CA 2.423 57.192 54.840 -0.118 0.000 0.757 186 L CB -0.856 41.153 42.059 -0.083 0.000 0.896 186 L HN 0.900 nan 8.230 nan 0.000 0.434 187 G N -0.302 108.521 108.800 0.039 0.000 2.470 187 G HA2 -0.280 3.680 3.960 0.000 0.000 0.220 187 G HA3 -0.280 3.680 3.960 0.000 0.000 0.220 187 G C 1.198 176.192 174.900 0.156 0.000 1.121 187 G CA 0.543 45.719 45.100 0.126 0.000 0.766 187 G HN 0.463 nan 8.290 nan 0.000 0.553 188 N N 0.601 119.319 118.700 0.031 0.000 2.336 188 N HA 0.145 4.885 4.740 0.000 0.000 0.189 188 N C 2.071 177.520 175.510 -0.102 0.000 1.113 188 N CA 0.583 53.630 53.050 -0.004 0.000 0.858 188 N CB 0.244 38.700 38.487 -0.052 0.000 0.970 188 N HN 0.278 nan 8.380 nan 0.000 0.471 189 A N -0.063 122.616 122.820 -0.234 0.000 2.125 189 A HA -0.041 4.279 4.320 0.000 0.000 0.219 189 A C 1.376 178.709 177.584 -0.419 0.000 1.156 189 A CA 0.574 52.319 52.037 -0.485 0.000 0.671 189 A CB -0.793 17.506 19.000 -1.168 0.000 0.794 189 A HN 0.163 nan 8.150 nan 0.000 0.459 190 F N -0.098 119.727 119.950 -0.207 0.000 2.641 190 F HA -0.108 4.419 4.527 -0.000 0.000 0.298 190 F C 2.173 177.956 175.800 -0.029 0.000 1.146 190 F CA 1.215 59.084 58.000 -0.218 0.000 1.464 190 F CB -0.331 38.536 39.000 -0.222 0.000 1.101 190 F HN 0.194 nan 8.300 nan 0.000 0.585 191 V N -3.501 116.408 119.914 -0.009 0.000 3.141 191 V HA -0.107 4.013 4.120 0.000 0.000 0.265 191 V C 0.432 176.523 176.094 -0.005 0.000 1.126 191 V CA 0.486 62.764 62.300 -0.037 0.000 1.141 191 V CB -1.549 30.160 31.823 -0.189 0.000 0.743 191 V HN 0.058 nan 8.190 nan 0.000 0.492 192 Y N 1.592 121.985 120.300 0.154 0.000 2.335 192 Y HA 0.594 5.144 4.550 -0.000 0.000 0.323 192 Y C -2.074 173.947 175.900 0.202 0.000 1.224 192 Y CA -3.564 54.633 58.100 0.161 0.000 1.241 192 Y CB 0.230 38.754 38.460 0.107 0.000 1.235 192 Y HN 0.017 nan 8.280 nan 0.000 0.492 193 P HA 0.015 nan 4.420 nan 0.000 0.262 193 P C -0.731 176.608 177.300 0.064 0.000 1.182 193 P CA 1.005 64.095 63.100 -0.017 0.000 0.761 193 P CB 0.294 31.851 31.700 -0.239 0.000 0.795 194 H N 0.537 119.564 119.070 -0.072 0.000 2.967 194 H HA 0.489 5.045 4.556 0.000 0.000 0.318 194 H C -1.348 173.878 175.328 -0.170 0.000 1.375 194 H CA -0.858 55.081 56.048 -0.183 0.000 1.132 194 H CB 1.231 30.839 29.762 -0.257 0.000 1.848 194 H HN 0.382 nan 8.280 nan 0.000 0.524 195 Q N 0.501 120.186 119.800 -0.191 0.000 2.553 195 Q HA 0.579 4.919 4.340 0.000 0.000 0.293 195 Q C -0.777 175.175 176.000 -0.080 0.000 1.038 195 Q CA -1.072 54.657 55.803 -0.124 0.000 0.777 195 Q CB 3.560 32.216 28.738 -0.137 0.000 1.487 195 Q HN 0.519 nan 8.270 nan 0.000 0.426 196 I N 1.462 122.027 120.570 -0.008 0.000 2.433 196 I HA 0.402 4.572 4.170 0.000 0.000 0.292 196 I C -0.535 175.568 176.117 -0.023 0.000 1.001 196 I CA -0.696 60.600 61.300 -0.007 0.000 1.119 196 I CB 1.712 39.773 38.000 0.102 0.000 1.289 196 I HN 0.394 nan 8.210 nan 0.000 0.438 197 I N 5.462 126.007 120.570 -0.041 0.000 2.287 197 I HA 0.179 4.349 4.170 0.000 0.000 0.290 197 I C -0.221 175.927 176.117 0.051 0.000 1.069 197 I CA -0.237 61.053 61.300 -0.016 0.000 1.237 197 I CB 0.505 38.476 38.000 -0.048 0.000 1.418 197 I HN 0.496 nan 8.210 nan 0.000 0.481 198 N N 6.751 125.489 118.700 0.063 0.000 2.437 198 N HA 0.292 5.032 4.740 0.000 0.000 0.259 198 N C 0.716 176.281 175.510 0.092 0.000 0.983 198 N CA -0.370 52.738 53.050 0.097 0.000 0.937 198 N CB 1.342 39.875 38.487 0.077 0.000 1.122 198 N HN 0.513 nan 8.380 nan 0.000 0.499 199 L N 3.181 124.480 121.223 0.128 0.000 2.127 199 L HA -0.180 4.160 4.340 0.000 0.000 0.211 199 L C 2.252 179.158 176.870 0.060 0.000 1.089 199 L CA 1.068 55.967 54.840 0.097 0.000 0.757 199 L CB -0.302 41.825 42.059 0.114 0.000 0.899 199 L HN 0.637 nan 8.230 nan 0.000 0.434 200 R N -0.893 119.640 120.500 0.055 0.000 2.189 200 R HA -0.068 4.272 4.340 0.000 0.000 0.223 200 R C 1.522 177.833 176.300 0.018 0.000 1.092 200 R CA 1.552 57.669 56.100 0.027 0.000 0.989 200 R CB -0.616 29.696 30.300 0.020 0.000 0.876 200 R HN 0.180 nan 8.270 nan 0.000 0.457 201 T N 0.202 114.771 114.554 0.025 0.000 3.071 201 T HA 0.075 4.425 4.350 0.000 0.000 0.239 201 T C 0.182 174.890 174.700 0.012 0.000 0.997 201 T CA 0.468 62.578 62.100 0.017 0.000 1.134 201 T CB 0.105 68.986 68.868 0.022 0.000 0.928 201 T HN 0.441 nan 8.240 nan 0.000 0.453 202 N N 1.656 120.364 118.700 0.013 0.000 2.610 202 N HA 0.249 4.989 4.740 0.000 0.000 0.264 202 N C -1.134 174.373 175.510 -0.005 0.000 1.348 202 N CA -0.703 52.347 53.050 0.001 0.000 0.819 202 N CB 1.007 39.491 38.487 -0.006 0.000 1.521 202 N HN 0.130 nan 8.380 nan 0.000 0.497 203 N N -1.928 116.759 118.700 -0.022 0.000 2.170 203 N HA 0.157 4.897 4.740 0.000 0.000 0.222 203 N C -1.072 174.388 175.510 -0.083 0.000 1.218 203 N CA -0.230 52.797 53.050 -0.037 0.000 0.889 203 N CB 0.144 38.610 38.487 -0.034 0.000 1.083 203 N HN 0.649 nan 8.380 nan 0.000 0.520 204 S N -1.588 114.052 115.700 -0.101 0.000 2.588 204 S HA 0.852 5.322 4.470 0.000 0.000 0.269 204 S C -1.551 172.943 174.600 -0.177 0.000 1.157 204 S CA -0.766 57.309 58.200 -0.209 0.000 0.824 204 S CB 1.475 64.534 63.200 -0.234 0.000 1.126 204 S HN 0.413 nan 8.310 nan 0.000 0.464 205 A N 0.831 123.499 122.820 -0.254 0.000 2.374 205 A HA 0.839 5.159 4.320 0.000 0.000 0.305 205 A C -0.554 176.942 177.584 -0.147 0.000 1.053 205 A CA -0.705 51.229 52.037 -0.172 0.000 0.726 205 A CB 1.609 20.497 19.000 -0.187 0.000 1.229 205 A HN 0.804 nan 8.150 nan 0.000 0.431 206 T N 2.612 117.138 114.554 -0.047 0.000 2.812 206 T HA 0.620 4.970 4.350 0.000 0.000 0.282 206 T C -0.684 173.977 174.700 -0.065 0.000 0.990 206 T CA 0.032 62.144 62.100 0.019 0.000 0.960 206 T CB 0.432 69.362 68.868 0.103 0.000 0.948 206 T HN 0.461 nan 8.240 nan 0.000 0.438 207 I N 2.897 123.401 120.570 -0.111 0.000 2.499 207 I HA 0.430 4.600 4.170 0.000 0.000 0.288 207 I C -0.585 175.391 176.117 -0.234 0.000 1.048 207 I CA -1.117 60.072 61.300 -0.185 0.000 1.062 207 I CB 2.189 40.050 38.000 -0.232 0.000 1.238 207 I HN 0.261 nan 8.210 nan 0.000 0.426 208 V N 7.148 126.887 119.914 -0.292 0.000 2.407 208 V HA 0.423 4.543 4.120 0.000 0.000 0.278 208 V C -0.045 175.785 176.094 -0.441 0.000 1.037 208 V CA -0.434 61.609 62.300 -0.427 0.000 0.900 208 V CB 1.558 32.979 31.823 -0.670 0.000 0.983 208 V HN 0.446 nan 8.190 nan 0.000 0.459 209 L N 8.044 128.998 121.223 -0.449 0.000 2.319 209 L HA 0.499 4.839 4.340 0.000 0.000 0.281 209 L C -2.224 174.518 176.870 -0.213 0.000 1.005 209 L CA -1.757 52.796 54.840 -0.479 0.000 0.828 209 L CB 2.275 43.800 42.059 -0.890 0.000 1.227 209 L HN 0.427 nan 8.230 nan 0.000 0.415 210 P HA -0.070 nan 4.420 nan 0.000 0.272 210 P C -0.995 176.510 177.300 0.342 0.000 1.240 210 P CA -0.292 62.874 63.100 0.111 0.000 0.791 210 P CB 0.693 32.492 31.700 0.165 0.000 0.978 211 Y N 1.334 121.704 120.300 0.116 0.000 2.544 211 Y HA 0.239 4.789 4.550 -0.000 0.000 0.330 211 Y C -0.505 175.484 175.900 0.148 0.000 1.136 211 Y CA 0.378 58.572 58.100 0.156 0.000 1.417 211 Y CB 0.232 38.693 38.460 0.000 0.000 1.229 211 Y HN 0.038 nan 8.280 nan 0.000 0.532 212 V N 7.496 127.207 119.914 -0.339 0.000 2.531 212 V HA 0.464 4.584 4.120 0.000 0.000 0.301 212 V C -0.664 175.027 176.094 -0.672 0.000 1.034 212 V CA -0.695 61.372 62.300 -0.388 0.000 0.865 212 V CB 1.622 33.195 31.823 -0.416 0.000 0.995 212 V HN 0.918 nan 8.190 nan 0.000 0.424 213 N N 2.695 121.143 118.700 -0.421 0.000 3.355 213 N HA 0.443 5.183 4.740 0.000 0.000 0.238 213 N C -0.032 175.424 175.510 -0.090 0.000 1.466 213 N CA 0.092 52.974 53.050 -0.279 0.000 0.882 213 N CB 1.816 40.107 38.487 -0.327 0.000 1.406 213 N HN 0.552 nan 8.380 nan 0.000 0.500 214 A N 0.448 123.256 122.820 -0.020 0.000 2.302 214 A HA 0.445 4.765 4.320 0.000 0.000 0.219 214 A C -0.072 177.533 177.584 0.036 0.000 1.243 214 A CA 0.386 52.422 52.037 -0.000 0.000 0.856 214 A CB -0.507 18.491 19.000 -0.004 0.000 0.893 214 A HN 0.393 nan 8.150 nan 0.000 0.491 215 L N -3.075 118.194 121.223 0.077 0.000 2.393 215 L HA 0.521 4.861 4.340 0.000 0.000 0.260 215 L C 1.260 178.230 176.870 0.167 0.000 1.002 215 L CA -0.497 54.405 54.840 0.103 0.000 0.818 215 L CB 1.939 44.065 42.059 0.113 0.000 1.369 215 L HN 0.075 nan 8.230 nan 0.000 0.412 216 A N 2.057 124.947 122.820 0.116 0.000 1.968 216 A HA 0.175 4.495 4.320 0.000 0.000 0.217 216 A C 0.538 178.140 177.584 0.030 0.000 1.169 216 A CA 1.342 53.438 52.037 0.098 0.000 0.638 216 A CB 0.111 19.130 19.000 0.032 0.000 0.812 216 A HN 0.552 nan 8.150 nan 0.000 0.446 217 I N -2.130 118.450 120.570 0.016 0.000 2.913 217 I HA 0.471 4.641 4.170 0.000 0.000 0.302 217 I C -2.141 173.985 176.117 0.016 0.000 1.246 217 I CA -0.783 60.462 61.300 -0.091 0.000 1.010 217 I CB 2.266 40.166 38.000 -0.167 0.000 1.259 217 I HN 0.127 nan 8.210 nan 0.000 0.434 218 D N 2.132 122.552 120.400 0.034 0.000 2.759 218 D HA 0.293 4.933 4.640 0.000 0.000 0.321 218 D C -1.418 174.887 176.300 0.008 0.000 1.267 218 D CA -0.170 53.868 54.000 0.064 0.000 0.933 218 D CB 2.417 43.363 40.800 0.243 0.000 1.431 218 D HN 0.340 nan 8.370 nan 0.000 0.504 219 S N 0.600 116.333 115.700 0.055 0.000 2.455 219 S HA 0.173 4.643 4.470 0.000 0.000 0.278 219 S C 1.508 176.214 174.600 0.176 0.000 1.216 219 S CA -0.203 58.056 58.200 0.099 0.000 1.055 219 S CB 0.072 63.382 63.200 0.183 0.000 0.939 219 S HN 0.402 nan 8.310 nan 0.000 0.494 220 M N 4.428 124.122 119.600 0.156 0.000 2.319 220 M HA -0.029 4.451 4.480 0.000 0.000 0.265 220 M C 1.704 178.125 176.300 0.202 0.000 1.068 220 M CA 0.837 56.241 55.300 0.174 0.000 1.118 220 M CB -0.131 32.557 32.600 0.146 0.000 1.395 220 M HN 0.604 nan 8.290 nan 0.000 0.435 221 V N 0.446 120.492 119.914 0.220 0.000 2.453 221 V HA -0.206 3.914 4.120 0.000 0.000 0.247 221 V C 2.018 178.349 176.094 0.394 0.000 1.048 221 V CA 1.630 64.117 62.300 0.311 0.000 1.049 221 V CB -0.497 31.509 31.823 0.305 0.000 0.672 221 V HN 0.441 nan 8.190 nan 0.000 0.457 222 K N -1.397 119.198 120.400 0.325 0.000 2.262 222 K HA 0.070 4.390 4.320 0.000 0.000 0.200 222 K C 0.808 177.626 176.600 0.362 0.000 1.049 222 K CA 0.372 56.863 56.287 0.340 0.000 0.979 222 K CB 0.161 32.807 32.500 0.243 0.000 0.773 222 K HN 0.558 nan 8.250 nan 0.000 0.474 223 H N 0.645 119.834 119.070 0.198 0.000 2.689 223 H HA 0.246 4.802 4.556 0.000 0.000 0.346 223 H C -1.190 174.229 175.328 0.152 0.000 1.037 223 H CA -0.867 55.271 56.048 0.151 0.000 1.234 223 H CB 1.144 30.977 29.762 0.118 0.000 1.572 223 H HN -0.073 nan 8.280 nan 0.000 0.524 224 N N 3.579 122.379 118.700 0.167 0.000 2.438 224 N HA 0.056 4.796 4.740 0.000 0.000 0.282 224 N C 0.271 175.687 175.510 -0.157 0.000 1.037 224 N CA -0.440 52.638 53.050 0.046 0.000 0.942 224 N CB 1.494 40.065 38.487 0.139 0.000 1.136 224 N HN 0.700 nan 8.380 nan 0.000 0.481 225 N N 0.722 119.313 118.700 -0.182 0.000 2.305 225 N HA 0.004 4.744 4.740 0.000 0.000 0.179 225 N C -0.244 175.085 175.510 -0.302 0.000 1.019 225 N CA 0.908 53.747 53.050 -0.352 0.000 0.869 225 N CB 0.379 38.682 38.487 -0.307 0.000 1.000 225 N HN 0.520 nan 8.380 nan 0.000 0.431 226 W N 0.104 121.386 121.300 -0.029 0.000 2.844 226 W HA 0.609 5.269 4.660 -0.000 0.000 0.340 226 W C 0.070 176.609 176.519 0.033 0.000 1.093 226 W CA -0.839 56.496 57.345 -0.017 0.000 1.212 226 W CB 1.737 31.177 29.460 -0.032 0.000 1.422 226 W HN -0.170 nan 8.180 nan 0.000 0.515 227 G N 2.655 111.665 108.800 0.349 0.000 2.448 227 G HA2 0.724 4.684 3.960 0.000 0.000 0.324 227 G HA3 0.724 4.684 3.960 0.000 0.000 0.324 227 G C -1.605 173.463 174.900 0.280 0.000 1.203 227 G CA -0.684 44.648 45.100 0.386 0.000 0.954 227 G HN 0.280 nan 8.290 nan 0.000 0.480 228 I N 1.341 122.122 120.570 0.352 0.000 2.362 228 I HA 0.544 4.714 4.170 0.000 0.000 0.289 228 I C 0.224 176.613 176.117 0.453 0.000 0.994 228 I CA -1.272 60.201 61.300 0.288 0.000 1.158 228 I CB 1.073 39.227 38.000 0.257 0.000 1.315 228 I HN 0.537 nan 8.210 nan 0.000 0.451 229 A N 8.066 131.103 122.820 0.362 0.000 2.318 229 A HA 0.838 5.158 4.320 0.000 0.000 0.317 229 A C -0.575 177.261 177.584 0.420 0.000 1.159 229 A CA -0.463 51.879 52.037 0.508 0.000 0.799 229 A CB 0.873 20.112 19.000 0.398 0.000 1.194 229 A HN 0.620 nan 8.150 nan 0.000 0.479 230 I N 3.276 124.124 120.570 0.464 0.000 2.382 230 I HA 0.378 4.548 4.170 0.000 0.000 0.286 230 I C -1.187 175.106 176.117 0.294 0.000 1.002 230 I CA -0.393 61.098 61.300 0.318 0.000 1.135 230 I CB 1.551 39.770 38.000 0.366 0.000 1.288 230 I HN 0.479 nan 8.210 nan 0.000 0.448 231 L N 8.229 129.521 121.223 0.115 0.000 2.381 231 L HA 0.529 4.869 4.340 0.000 0.000 0.268 231 L C -2.494 174.364 176.870 -0.020 0.000 0.997 231 L CA -1.616 53.212 54.840 -0.019 0.000 0.818 231 L CB 1.833 43.819 42.059 -0.121 0.000 1.310 231 L HN 0.303 nan 8.230 nan 0.000 0.416 232 P HA 0.161 nan 4.420 nan 0.000 0.268 232 P C 0.586 177.954 177.300 0.113 0.000 1.282 232 P CA 0.010 63.131 63.100 0.036 0.000 0.880 232 P CB 0.344 32.158 31.700 0.190 0.000 0.971 233 L N 0.878 122.179 121.223 0.131 0.000 2.156 233 L HA -0.009 4.331 4.340 0.000 0.000 0.208 233 L C 1.096 178.064 176.870 0.163 0.000 1.095 233 L CA 1.288 56.224 54.840 0.160 0.000 0.770 233 L CB -0.087 42.092 42.059 0.199 0.000 0.914 233 L HN 0.316 nan 8.230 nan 0.000 0.439 234 S N -0.398 115.425 115.700 0.205 0.000 2.614 234 S HA 0.446 4.916 4.470 0.000 0.000 0.288 234 S C -2.555 172.228 174.600 0.305 0.000 1.137 234 S CA -1.435 56.888 58.200 0.205 0.000 0.992 234 S CB 1.709 65.014 63.200 0.176 0.000 1.026 234 S HN -0.163 nan 8.310 nan 0.000 0.486 235 P HA 0.194 nan 4.420 nan 0.000 0.272 235 P C -0.460 176.963 177.300 0.205 0.000 1.230 235 P CA -0.660 62.633 63.100 0.321 0.000 0.788 235 P CB 0.436 32.259 31.700 0.206 0.000 0.949 236 L N 2.207 123.444 121.223 0.024 0.000 2.453 236 L HA 0.330 4.670 4.340 0.000 0.000 0.272 236 L C -0.080 176.708 176.870 -0.138 0.000 1.182 236 L CA 1.100 55.706 54.840 -0.389 0.000 0.858 236 L CB -0.601 40.840 42.059 -1.030 0.000 1.120 236 L HN 0.319 nan 8.230 nan 0.000 0.474 237 D N 3.369 123.727 120.400 -0.069 0.000 2.661 237 D HA 0.473 5.113 4.640 0.000 0.000 0.228 237 D C -1.945 174.399 176.300 0.073 0.000 1.210 237 D CA -0.172 53.831 54.000 0.007 0.000 0.826 237 D CB 1.634 42.445 40.800 0.018 0.000 1.542 237 D HN 0.307 nan 8.370 nan 0.000 0.447 238 F N 2.011 121.862 119.950 -0.164 0.000 2.615 238 F HA 0.582 5.109 4.527 0.000 0.000 0.312 238 F C 0.562 176.256 175.800 -0.176 0.000 1.119 238 F CA 0.406 58.233 58.000 -0.288 0.000 0.979 238 F CB 0.983 39.663 39.000 -0.534 0.000 1.266 238 F HN 0.631 nan 8.300 nan 0.000 0.444 239 A N 3.899 126.150 122.820 -0.949 0.000 5.228 239 A HA -0.373 3.947 4.320 0.000 0.000 0.354 239 A C 0.783 178.118 177.584 -0.415 0.000 1.628 239 A CA 2.582 54.123 52.037 -0.827 0.000 0.701 239 A CB -1.522 16.710 19.000 -1.280 0.000 1.503 239 A HN 0.880 nan 8.150 nan 0.000 0.412 240 Q N 0.163 119.753 119.800 -0.350 0.000 2.064 240 Q HA 0.272 4.612 4.340 0.000 0.000 0.213 240 Q C -1.313 174.610 176.000 -0.128 0.000 0.779 240 Q CA 0.418 56.114 55.803 -0.179 0.000 1.032 240 Q CB 0.699 29.358 28.738 -0.132 0.000 1.203 240 Q HN 0.747 nan 8.270 nan 0.000 0.457 241 D N -0.323 119.988 120.400 -0.148 0.000 2.382 241 D HA 0.041 4.681 4.640 0.000 0.000 0.245 241 D C 0.731 177.026 176.300 -0.009 0.000 1.120 241 D CA 0.216 54.188 54.000 -0.046 0.000 0.890 241 D CB 1.402 42.221 40.800 0.031 0.000 1.201 241 D HN 0.104 nan 8.370 nan 0.000 0.433 242 S N -0.966 114.737 115.700 0.005 0.000 2.556 242 S HA 0.035 4.505 4.470 0.000 0.000 0.216 242 S C 0.738 175.356 174.600 0.030 0.000 0.970 242 S CA -0.303 57.906 58.200 0.014 0.000 0.912 242 S CB -0.070 63.136 63.200 0.009 0.000 0.790 242 S HN 0.358 nan 8.310 nan 0.000 0.504 243 S N 0.490 116.215 115.700 0.042 0.000 2.665 243 S HA 0.370 4.840 4.470 0.000 0.000 0.235 243 S C -0.256 174.377 174.600 0.055 0.000 1.084 243 S CA -0.519 57.709 58.200 0.046 0.000 1.151 243 S CB -0.028 63.198 63.200 0.043 0.000 1.151 243 S HN 0.283 nan 8.310 nan 0.000 0.461 244 V N 1.803 121.754 119.914 0.062 0.000 2.763 244 V HA 0.377 4.497 4.120 0.000 0.000 0.306 244 V C -0.312 175.788 176.094 0.009 0.000 1.059 244 V CA 0.755 63.089 62.300 0.056 0.000 1.138 244 V CB 0.931 32.810 31.823 0.094 0.000 0.940 244 V HN 0.702 nan 8.190 nan 0.000 0.489 245 E N 6.382 126.586 120.200 0.007 0.000 2.292 245 E HA 0.574 4.924 4.350 0.000 0.000 0.272 245 E C -1.082 175.514 176.600 -0.007 0.000 0.881 245 E CA -0.572 55.837 56.400 0.015 0.000 0.754 245 E CB 2.335 32.069 29.700 0.056 0.000 1.201 245 E HN 0.758 nan 8.360 nan 0.000 0.425 246 I N -1.390 119.185 120.570 0.007 0.000 2.730 246 I HA 0.618 4.788 4.170 0.000 0.000 0.298 246 I C -2.875 173.282 176.117 0.067 0.000 1.089 246 I CA -3.025 58.270 61.300 -0.009 0.000 1.041 246 I CB 2.074 40.022 38.000 -0.088 0.000 1.235 246 I HN 0.162 nan 8.210 nan 0.000 0.423 247 P HA 0.392 nan 4.420 nan 0.000 0.272 247 P C -0.943 176.339 177.300 -0.030 0.000 1.223 247 P CA 0.009 63.105 63.100 -0.006 0.000 0.784 247 P CB 0.701 32.380 31.700 -0.034 0.000 0.923 248 I N 1.186 121.684 120.570 -0.121 0.000 2.447 248 I HA 0.288 4.458 4.170 0.000 0.000 0.287 248 I C -0.266 175.719 176.117 -0.220 0.000 1.023 248 I CA -0.262 60.912 61.300 -0.209 0.000 1.083 248 I CB 2.017 39.771 38.000 -0.409 0.000 1.245 248 I HN 0.146 nan 8.210 nan 0.000 0.434 249 T N 5.413 119.843 114.554 -0.206 0.000 2.829 249 T HA 0.520 4.870 4.350 0.000 0.000 0.280 249 T C -0.410 174.131 174.700 -0.265 0.000 0.999 249 T CA -0.500 61.479 62.100 -0.202 0.000 0.983 249 T CB 2.215 70.998 68.868 -0.142 0.000 0.968 249 T HN 0.140 nan 8.240 nan 0.000 0.446 250 V N 3.491 123.210 119.914 -0.325 0.000 2.384 250 V HA 0.529 4.649 4.120 0.000 0.000 0.287 250 V C 0.029 175.961 176.094 -0.269 0.000 1.020 250 V CA -0.570 61.493 62.300 -0.395 0.000 0.850 250 V CB 1.786 33.174 31.823 -0.724 0.000 0.987 250 V HN 0.991 nan 8.190 nan 0.000 0.436 251 T N 6.685 121.140 114.554 -0.165 0.000 2.812 251 T HA 0.724 5.074 4.350 0.000 0.000 0.282 251 T C -0.489 174.242 174.700 0.052 0.000 0.990 251 T CA -0.182 61.891 62.100 -0.045 0.000 0.960 251 T CB 1.068 69.900 68.868 -0.059 0.000 0.948 251 T HN 0.391 nan 8.240 nan 0.000 0.438 252 I N 2.108 122.744 120.570 0.110 0.000 2.582 252 I HA 0.714 4.884 4.170 0.000 0.000 0.292 252 I C -0.391 175.808 176.117 0.137 0.000 1.066 252 I CA -1.192 60.166 61.300 0.096 0.000 1.053 252 I CB 2.041 39.995 38.000 -0.078 0.000 1.241 252 I HN 0.671 nan 8.210 nan 0.000 0.421 253 A N 6.849 129.664 122.820 -0.009 0.000 2.319 253 A HA 0.808 5.128 4.320 0.000 0.000 0.310 253 A C -2.735 174.743 177.584 -0.177 0.000 1.152 253 A CA -1.757 50.113 52.037 -0.278 0.000 0.783 253 A CB 0.826 19.271 19.000 -0.925 0.000 1.184 253 A HN 0.330 nan 8.150 nan 0.000 0.474 254 P HA 0.220 nan 4.420 nan 0.000 0.266 254 P C -0.518 176.602 177.300 -0.300 0.000 1.193 254 P CA 0.627 63.547 63.100 -0.300 0.000 0.770 254 P CB 0.338 31.874 31.700 -0.273 0.000 0.836 255 M N 1.427 120.797 119.600 -0.383 0.000 2.378 255 M HA 0.248 4.728 4.480 0.000 0.000 0.289 255 M C -0.436 175.639 176.300 -0.374 0.000 1.136 255 M CA -0.550 54.559 55.300 -0.319 0.000 0.917 255 M CB 1.900 34.300 32.600 -0.334 0.000 1.669 255 M HN 0.349 nan 8.290 nan 0.000 0.461 256 C N 1.415 120.478 119.300 -0.394 0.000 4.028 256 C HA -0.129 4.331 4.460 0.000 0.000 0.300 256 C C 0.478 175.085 174.990 -0.639 0.000 1.399 256 C CA 0.135 58.660 59.018 -0.821 0.000 2.051 256 C CB -3.220 23.886 27.740 -1.056 0.000 1.318 256 C HN 0.896 nan 8.230 nan 0.000 0.696 257 S N 1.558 117.111 115.700 -0.246 0.000 2.510 257 S HA 0.410 4.880 4.470 0.000 0.000 0.279 257 S C 0.226 174.725 174.600 -0.168 0.000 1.284 257 S CA 0.006 58.080 58.200 -0.210 0.000 1.059 257 S CB 0.573 63.834 63.200 0.101 0.000 0.901 257 S HN 0.816 nan 8.310 nan 0.000 0.491 258 E N 2.105 122.015 120.200 -0.484 0.000 2.356 258 E HA 0.650 5.000 4.350 0.000 0.000 0.275 258 E C -1.653 174.502 176.600 -0.741 0.000 0.904 258 E CA -0.841 55.367 56.400 -0.321 0.000 0.757 258 E CB 1.141 30.840 29.700 -0.001 0.000 1.232 258 E HN 0.386 nan 8.360 nan 0.000 0.442 259 F N 0.929 120.749 119.950 -0.216 0.000 2.576 259 F HA 0.520 5.047 4.527 0.000 0.000 0.313 259 F C -0.386 175.227 175.800 -0.312 0.000 1.078 259 F CA -0.710 57.058 58.000 -0.386 0.000 0.921 259 F CB 2.500 40.991 39.000 -0.848 0.000 1.232 259 F HN 0.483 nan 8.300 nan 0.000 0.459 260 N N -0.565 118.141 118.700 0.009 0.000 2.284 260 N HA 0.632 5.372 4.740 0.000 0.000 0.289 260 N C -0.505 175.171 175.510 0.277 0.000 1.179 260 N CA -0.410 52.710 53.050 0.116 0.000 0.774 260 N CB 2.205 40.720 38.487 0.046 0.000 1.548 260 N HN 0.944 nan 8.380 nan 0.000 0.473 261 G N 0.612 109.597 108.800 0.308 0.000 2.452 261 G HA2 -0.199 3.761 3.960 0.000 0.000 0.275 261 G HA3 -0.199 3.761 3.960 0.000 0.000 0.275 261 G C -0.769 174.315 174.900 0.307 0.000 1.131 261 G CA -0.486 44.810 45.100 0.327 0.000 1.031 261 G HN 0.450 nan 8.290 nan 0.000 0.511 262 L N 0.369 121.732 121.223 0.235 0.000 2.416 262 L HA 0.854 5.194 4.340 0.000 0.000 0.272 262 L C 0.695 177.590 176.870 0.042 0.000 1.161 262 L CA 0.326 55.179 54.840 0.022 0.000 0.845 262 L CB 0.492 42.532 42.059 -0.030 0.000 1.119 262 L HN 0.796 nan 8.230 nan 0.000 0.464 263 R N 2.040 122.563 120.500 0.038 0.000 3.720 263 R HA 0.438 4.778 4.340 0.000 0.000 0.258 263 R C -0.924 175.430 176.300 0.091 0.000 1.014 263 R CA -0.620 55.511 56.100 0.053 0.000 0.849 263 R CB -0.386 29.933 30.300 0.033 0.000 1.669 263 R HN 0.568 nan 8.270 nan 0.000 0.399 264 N N 0.610 119.332 118.700 0.038 0.000 2.399 264 N HA 0.192 4.932 4.740 0.000 0.000 0.250 264 N C -0.399 175.014 175.510 -0.162 0.000 1.272 264 N CA -0.570 52.480 53.050 -0.000 0.000 0.928 264 N CB 0.827 39.300 38.487 -0.023 0.000 1.158 264 N HN 0.295 nan 8.380 nan 0.000 0.463 265 V N 0.511 120.171 119.914 -0.423 0.000 2.614 265 V HA 0.071 4.191 4.120 0.000 0.000 0.291 265 V C 0.120 176.039 176.094 -0.291 0.000 1.049 265 V CA -0.112 61.815 62.300 -0.621 0.000 1.038 265 V CB 0.449 31.671 31.823 -1.002 0.000 0.980 265 V HN 0.809 nan 8.190 nan 0.000 0.481 266 T N 6.768 121.218 114.554 -0.174 0.000 2.870 266 T HA 0.484 4.834 4.350 0.000 0.000 0.300 266 T C 0.097 174.630 174.700 -0.278 0.000 0.989 266 T CA 0.347 62.380 62.100 -0.111 0.000 1.139 266 T CB 0.952 69.878 68.868 0.098 0.000 0.920 266 T HN 1.054 nan 8.240 nan 0.000 0.537 267 A N 5.458 128.126 122.820 -0.253 0.000 2.536 267 A HA 0.619 4.939 4.320 0.000 0.000 0.329 267 A C -2.297 175.132 177.584 -0.260 0.000 1.321 267 A CA -1.484 50.377 52.037 -0.293 0.000 0.804 267 A CB -0.088 18.790 19.000 -0.203 0.000 1.126 267 A HN 0.570 nan 8.150 nan 0.000 0.480 268 P HA 0.209 nan 4.420 nan 0.000 0.272 268 P C -0.375 176.662 177.300 -0.438 0.000 1.223 268 P CA -0.244 62.611 63.100 -0.408 0.000 0.784 268 P CB 0.597 32.007 31.700 -0.484 0.000 0.923 269 K N 1.851 121.984 120.400 -0.446 0.000 2.264 269 K HA 0.233 4.553 4.320 0.000 0.000 0.277 269 K C -0.374 176.023 176.600 -0.339 0.000 1.067 269 K CA -0.193 55.926 56.287 -0.279 0.000 0.900 269 K CB -0.014 32.377 32.500 -0.180 0.000 1.124 269 K HN 0.288 nan 8.250 nan 0.000 0.469 270 F N 1.768 121.747 119.950 0.047 0.000 2.559 270 F HA 0.171 4.698 4.527 -0.000 0.000 0.286 270 F C 0.616 176.434 175.800 0.031 0.000 1.108 270 F CA 0.086 58.126 58.000 0.066 0.000 1.436 270 F CB 0.620 39.658 39.000 0.063 0.000 1.130 270 F HN 0.490 nan 8.300 nan 0.000 0.584 271 Q N 0.000 119.906 119.800 0.177 0.000 2.315 271 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 271 Q CA 0.000 55.860 55.803 0.095 0.000 1.022 271 Q CB 0.000 28.790 28.738 0.086 0.000 1.108 271 Q HN 0.000 nan 8.270 nan 0.000 0.481