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 3epd_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 1.917 176.679 174.990 -0.381 0.000 1.318 7 C CA 0.796 59.673 59.018 -0.236 0.000 1.776 7 C CB -1.058 26.536 27.740 -0.243 0.000 1.942 7 C HN 2.580 nan 8.230 nan 0.000 0.508 8 G N -1.789 106.773 108.800 -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 -0.307 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 1.515 121.810 120.300 -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 -0.028 58.068 58.100 -0.007 0.000 1.372 9 Y CB 1.422 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 0.063 174.701 174.600 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 2.363 122.789 120.400 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 40.676 40.800 0.024 0.000 0.904 11 D HN 0.564 nan 8.370 nan 0.000 0.525 12 R N -0.335 120.181 120.500 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 2.481 122.413 119.914 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 1.782 33.628 31.823 0.038 0.000 0.996 13 V HN 0.080 nan 8.190 nan 0.000 0.426 14 L N 4.045 125.272 121.223 0.006 0.000 2.393 14 L HA 0.695 5.035 4.340 0.000 0.000 0.260 14 L C -0.712 176.135 176.870 -0.039 0.000 1.002 14 L CA -0.620 54.214 54.840 -0.010 0.000 0.818 14 L CB 2.506 44.556 42.059 -0.015 0.000 1.369 14 L HN 0.621 nan 8.230 nan 0.000 0.412 15 Q N 2.168 121.945 119.800 -0.038 0.000 2.337 15 Q HA 0.692 5.032 4.340 0.000 0.000 0.270 15 Q C -1.983 173.991 176.000 -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 2.919 124.106 121.223 -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 54.174 54.840 0.048 0.000 0.820 16 L CB 2.213 44.301 42.059 0.048 0.000 1.247 16 L HN 0.630 nan 8.230 nan 0.000 0.416 17 T N 4.502 119.138 114.554 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 1.539 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 2.710 123.954 121.223 0.035 0.000 2.476 18 L HA 0.593 4.933 4.340 0.000 0.000 0.269 18 L C 0.931 177.741 176.870 -0.100 0.000 0.965 18 L CA -0.431 54.340 54.840 -0.115 0.000 0.845 18 L CB 1.578 43.399 42.059 -0.396 0.000 1.259 18 L HN 0.955 nan 8.230 nan 0.000 0.403 19 G N 3.473 112.232 108.800 -0.067 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 0.386 175.270 174.900 -0.028 0.000 1.195 19 G CA 0.686 45.755 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 1.255 nan 8.380 nan 0.000 0.494 21 S N -1.629 114.084 115.700 0.022 0.000 2.521 21 S HA 0.688 5.158 4.470 0.000 0.000 0.295 21 S C -0.606 174.071 174.600 0.127 0.000 1.098 21 S CA -0.584 57.661 58.200 0.075 0.000 0.999 21 S CB 1.945 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 2.988 117.567 114.554 0.042 0.000 2.876 22 T HA 0.601 4.952 4.350 0.000 0.000 0.289 22 T C -0.681 173.935 174.700 -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 2.835 123.248 120.570 -0.261 0.000 2.509 23 I HA 0.499 4.669 4.170 0.000 0.000 0.293 23 I C 0.355 176.310 176.117 -0.270 0.000 1.020 23 I CA -0.811 60.253 61.300 -0.393 0.000 1.088 23 I CB 2.264 39.782 38.000 -0.804 0.000 1.267 23 I HN 0.680 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 0.664 5.014 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 -0.742 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 0.393 4.743 4.350 0.000 0.000 0.312 25 T C -0.357 174.343 174.700 0.000 0.000 1.151 25 T CA -0.588 61.512 62.100 0.000 0.000 1.024 25 T CB 1.990 70.898 68.868 0.068 0.000 1.140 25 T HN 0.713 nan 8.240 nan 0.000 0.473 26 Q N 1.671 121.472 119.800 0.002 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 0.090 55.895 55.803 0.003 0.000 0.972 26 Q CB 0.987 29.724 28.738 -0.001 0.000 1.131 26 Q HN 0.658 nan 8.270 nan 0.000 0.498 27 E N 0.682 120.886 120.200 0.007 0.000 4.090 27 E HA 0.328 4.678 4.350 0.000 0.000 0.235 27 E C -1.159 175.443 176.600 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 0.266 177.853 177.584 0.005 0.000 1.095 28 A CA -0.214 51.831 52.037 0.013 0.000 0.836 28 A CB 0.811 19.827 19.000 0.027 0.000 1.111 28 A HN 0.350 nan 8.150 nan 0.000 0.497 29 A N 1.694 124.512 122.820 -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 -0.825 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 -0.154 175.358 175.510 0.003 0.000 0.872 30 N CA 1.501 54.555 53.050 0.007 0.000 0.916 30 N CB -0.809 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 -0.822 173.765 174.600 -0.020 0.000 1.135 31 S CA -0.778 57.419 58.200 -0.005 0.000 0.858 31 S CB 2.119 65.334 63.200 0.026 0.000 1.114 31 S HN 0.511 nan 8.310 nan 0.000 0.468 32 V N 1.622 121.498 119.914 -0.064 0.000 2.472 32 V HA 0.551 4.671 4.120 0.000 0.000 0.290 32 V C -0.616 175.423 176.094 -0.091 0.000 1.037 32 V CA -0.593 61.653 62.300 -0.089 0.000 0.908 32 V CB 1.730 33.458 31.823 -0.158 0.000 0.985 32 V HN 0.810 nan 8.190 nan 0.000 0.454 33 V N 4.556 124.438 119.914 -0.052 0.000 2.313 33 V HA 0.517 4.637 4.120 0.000 0.000 0.278 33 V C 0.601 176.647 176.094 -0.079 0.000 1.017 33 V CA -0.806 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 4.302 127.021 122.820 -0.168 0.000 2.566 34 A HA 0.335 4.655 4.320 0.000 0.000 0.245 34 A C 0.444 177.998 177.584 -0.051 0.000 1.056 34 A CA 0.344 52.244 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 2.165 nan 8.280 nan 0.000 0.654 36 G N -0.444 108.458 108.800 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 0.187 175.192 174.900 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 -0.662 119.949 120.500 0.185 0.000 2.393 37 R HA 0.276 4.616 4.340 0.000 0.000 0.315 37 R C -0.176 176.220 176.300 0.160 0.000 0.952 37 R CA -0.836 55.377 56.100 0.189 0.000 0.842 37 R CB 1.102 31.516 30.300 0.189 0.000 1.163 37 R HN 0.320 nan 8.270 nan 0.000 0.450 38 W N 5.635 126.954 121.300 0.032 0.000 2.202 38 W HA 0.235 4.895 4.660 0.000 0.000 0.332 38 W C -2.063 174.451 176.519 -0.008 0.000 1.263 38 W CA -1.456 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 0.021 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 0.626 63.645 63.100 -0.134 0.000 0.785 39 P CB 0.863 32.389 31.700 -0.289 0.000 0.923 40 E N -0.353 119.790 120.200 -0.095 0.000 2.423 40 E HA 0.471 4.821 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 30.210 29.700 0.058 0.000 1.313 40 E HN 0.066 nan 8.360 nan 0.000 0.456 41 F N 0.731 120.670 119.950 -0.019 0.000 2.378 41 F HA 0.363 4.890 4.527 -0.000 0.000 0.319 41 F C 0.901 176.672 175.800 -0.048 0.000 1.155 41 F CA -0.584 57.382 58.000 -0.058 0.000 1.157 41 F CB 0.565 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 2.550 123.213 120.570 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 0.087 61.426 61.300 0.065 0.000 1.425 42 I CB 0.282 38.289 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 2.531 43 R HA 0.111 4.451 4.340 0.000 0.000 0.273 43 R C 0.434 176.749 176.300 0.025 0.000 1.070 43 R CA -0.787 55.338 56.100 0.042 0.000 1.112 43 R CB 0.696 31.021 30.300 0.042 0.000 1.049 43 R HN 0.526 nan 8.270 nan 0.000 0.508 44 D N 1.329 121.738 120.400 0.016 0.000 2.228 44 D HA -0.172 4.468 4.640 0.000 0.000 0.203 44 D C 1.052 177.360 176.300 0.013 0.000 0.988 44 D CA 1.501 55.506 54.000 0.009 0.000 0.864 44 D CB -0.059 40.743 40.800 0.005 0.000 0.928 44 D HN 0.587 nan 8.370 nan 0.000 0.469 45 D N -0.286 120.123 120.400 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 0.265 54.275 54.000 0.017 0.000 0.856 45 D CB -0.258 40.552 40.800 0.017 0.000 0.922 45 D HN 0.204 nan 8.370 nan 0.000 0.518 46 E N -0.298 119.915 120.200 0.022 0.000 2.583 46 E HA 0.318 4.668 4.350 0.000 0.000 0.213 46 E C 0.087 176.700 176.600 0.021 0.000 0.989 46 E CA -0.347 56.068 56.400 0.025 0.000 0.991 46 E CB 1.171 30.890 29.700 0.031 0.000 1.040 46 E HN 0.257 nan 8.360 nan 0.000 0.481 47 A N 1.211 124.041 122.820 0.016 0.000 2.351 47 A HA 0.172 4.492 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 -0.027 52.017 52.037 0.011 0.000 0.798 47 A CB 0.524 19.529 19.000 0.008 0.000 1.033 47 A HN 0.241 nan 8.150 nan 0.000 0.488 48 N N 0.438 119.144 118.700 0.011 0.000 3.166 48 N HA 0.129 4.869 4.740 0.000 0.000 0.242 48 N C -1.858 173.666 175.510 0.024 0.000 1.017 48 N CA -0.144 52.918 53.050 0.019 0.000 1.113 48 N CB 0.206 38.706 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 0.868 178.189 177.300 0.034 0.000 1.195 49 P CA 0.203 63.327 63.100 0.040 0.000 0.768 49 P CB 1.311 33.034 31.700 0.038 0.000 0.838 50 V N -1.219 118.719 119.914 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 -0.921 30.920 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 -0.295 53.734 54.000 0.049 0.000 0.907 51 D CB 0.956 41.800 40.800 0.074 0.000 1.195 51 D HN 0.333 nan 8.370 nan 0.000 0.429 52 Q N 1.702 121.521 119.800 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 29.172 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 0.010 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 0.344 4.694 4.350 0.000 0.000 0.286 54 T C -0.055 174.714 174.700 0.114 0.000 1.002 54 T CA -0.595 61.552 62.100 0.079 0.000 1.074 54 T CB 0.877 69.813 68.868 0.114 0.000 0.984 54 T HN 0.347 nan 8.240 nan 0.000 0.495 55 E N 2.214 122.473 120.200 0.099 0.000 2.675 55 E HA 0.214 4.564 4.350 0.000 0.000 0.236 55 E C -1.965 174.727 176.600 0.154 0.000 1.059 55 E CA -1.805 54.682 56.400 0.145 0.000 0.775 55 E CB 1.327 31.040 29.700 0.022 0.000 1.356 55 E HN 0.403 nan 8.360 nan 0.000 0.403 56 P HA -0.134 nan 4.420 nan 0.000 0.225 56 P C 0.274 177.656 177.300 0.136 0.000 1.148 56 P CA 0.848 64.039 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 -1.207 119.290 120.400 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 -1.239 39.619 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 0.190 4.310 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 2.561 64.877 62.300 0.027 0.000 1.122 58 V CB -1.302 30.529 31.823 0.014 0.000 0.708 58 V HN 0.673 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 18.429 19.000 0.094 0.000 0.808 59 A HN 0.782 nan 8.150 nan 0.000 0.449 60 T N -5.783 108.890 114.554 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 2.136 61 C HA 0.776 5.236 4.460 0.000 0.000 0.381 61 C C 0.526 175.396 174.990 -0.201 0.000 1.039 61 C CA -1.267 57.710 59.018 -0.069 0.000 1.491 61 C CB -2.029 25.680 27.740 -0.052 0.000 1.663 61 C HN 0.699 nan 8.230 nan 0.000 0.470 62 R N -0.154 120.143 120.500 -0.337 0.000 2.716 62 R HA 0.601 4.941 4.340 0.000 0.000 0.271 62 R C -1.615 174.305 176.300 -0.633 0.000 1.028 62 R CA -0.781 55.043 56.100 -0.459 0.000 0.883 62 R CB 0.627 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 1.449 121.192 119.950 -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 0.026 57.857 58.000 -0.282 0.000 1.177 63 F CB 0.602 39.500 39.000 -0.169 0.000 1.110 63 F HN 0.281 nan 8.300 nan 0.000 0.522 64 Y N 1.230 121.594 120.300 0.105 0.000 2.331 64 Y HA 0.377 4.927 4.550 0.000 0.000 0.338 64 Y C 0.413 176.318 175.900 0.010 0.000 0.992 64 Y CA -0.940 57.183 58.100 0.039 0.000 1.121 64 Y CB 1.475 39.932 38.460 -0.005 0.000 1.184 64 Y HN 0.397 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 0.228 174.927 174.700 -0.003 0.000 0.963 65 T CA -0.634 61.479 62.100 0.021 0.000 1.019 65 T CB 0.172 69.037 68.868 -0.005 0.000 0.923 65 T HN 0.371 nan 8.240 nan 0.000 0.468 66 L N 1.967 123.143 121.223 -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 0.587 120.977 120.400 -0.015 0.000 2.455 67 D HA 0.046 4.686 4.640 0.000 0.000 0.241 67 D C 0.028 176.321 176.300 -0.012 0.000 1.138 67 D CA 0.268 54.267 54.000 -0.000 0.000 0.877 67 D CB 0.769 41.586 40.800 0.028 0.000 1.187 67 D HN 0.436 nan 8.370 nan 0.000 0.451 68 T N 1.093 115.630 114.554 -0.028 0.000 2.932 68 T HA 0.296 4.646 4.350 0.000 0.000 0.312 68 T C 0.494 175.176 174.700 -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 69.520 68.868 -0.046 0.000 0.984 68 T HN 0.227 nan 8.240 nan 0.000 0.549 69 V N 1.000 120.864 119.914 -0.083 0.000 3.019 69 V HA 0.733 4.853 4.120 0.000 0.000 0.317 69 V C -0.431 175.631 176.094 -0.053 0.000 1.094 69 V CA -1.244 61.017 62.300 -0.066 0.000 1.000 69 V CB 1.955 33.630 31.823 -0.246 0.000 1.060 69 V HN 0.638 nan 8.190 nan 0.000 0.443 70 M N 2.624 122.283 119.600 0.098 0.000 2.336 70 M HA 0.377 4.857 4.480 0.000 0.000 0.342 70 M C -1.192 175.331 176.300 0.371 0.000 1.128 70 M CA -0.167 55.232 55.300 0.165 0.000 1.016 70 M CB 1.711 34.406 32.600 0.158 0.000 1.665 70 M HN 1.026 nan 8.290 nan 0.000 0.445 71 W N 3.655 125.038 121.300 0.138 0.000 2.316 71 W HA 0.664 5.324 4.660 0.000 0.000 0.308 71 W C -0.570 176.079 176.519 0.215 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 3.958 113.033 108.800 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 57.357 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 0.485 120.767 120.200 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 0.657 30.412 29.700 0.091 0.000 1.032 74 E HN 0.007 nan 8.360 nan 0.000 0.468 75 S N 1.516 117.321 115.700 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 -0.089 0.000 1.321 75 S CA -0.185 58.045 58.200 0.050 0.000 1.054 75 S CB 1.100 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 1.289 121.536 120.400 -0.255 0.000 2.354 76 K HA 0.316 4.636 4.320 0.000 0.000 0.194 76 K C 0.988 177.387 176.600 -0.336 0.000 1.045 76 K CA 0.367 56.536 56.287 -0.196 0.000 1.026 76 K CB 0.348 32.795 32.500 -0.089 0.000 0.866 76 K HN 0.882 nan 8.250 nan 0.000 0.530 77 G N 0.242 108.588 108.800 -0.756 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 -1.846 172.660 174.900 -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 -0.582 175.889 176.519 -0.080 0.000 1.173 78 W CA -1.165 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 1.124 122.207 121.300 -0.362 0.000 3.127 79 W HA 0.657 5.317 4.660 -0.000 0.000 0.330 79 W C -1.733 174.543 176.519 -0.406 0.000 1.187 79 W CA -1.674 55.586 57.345 -0.141 0.000 1.198 79 W CB 1.078 30.484 29.460 -0.089 0.000 1.408 79 W HN 0.407 nan 8.180 nan 0.000 0.529 80 W N 1.687 123.207 121.300 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 -0.983 56.483 57.345 0.202 0.000 1.166 80 W CB 2.615 32.105 29.460 0.050 0.000 1.437 80 W HN 0.033 nan 8.180 nan 0.000 0.551 81 K N 1.918 122.595 120.400 0.462 0.000 2.267 81 K HA 0.712 5.032 4.320 0.000 0.000 0.246 81 K C -0.869 175.850 176.600 0.197 0.000 0.954 81 K CA -1.073 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 3.055 124.348 121.223 0.116 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 53.025 54.840 -0.029 0.000 0.819 82 L CB 2.522 44.329 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 0.632 178.062 177.300 0.216 0.000 1.212 83 P CA 0.481 63.747 63.100 0.277 0.000 0.774 83 P CB 0.419 32.435 31.700 0.527 0.000 0.999 84 D N 1.840 122.346 120.400 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 0.124 0.000 1.001 84 D CA 1.903 56.000 54.000 0.162 0.000 0.844 84 D CB -0.603 40.295 40.800 0.164 0.000 0.944 84 D HN 0.067 nan 8.370 nan 0.000 0.447 85 A N -0.496 122.391 122.820 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 0.866 52.955 52.037 0.086 0.000 0.671 85 A CB -0.417 18.622 19.000 0.066 0.000 0.794 85 A HN 0.429 nan 8.150 nan 0.000 0.459 86 L N -0.732 120.509 121.223 0.031 0.000 2.728 86 L HA 0.102 4.442 4.340 0.000 0.000 0.238 86 L C 2.160 179.124 176.870 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 0.151 176.559 176.300 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 0.237 120.705 120.400 0.113 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 1.381 177.557 176.300 -0.207 0.000 1.284 89 M CA -0.100 55.016 55.300 -0.306 0.000 1.173 89 M CB 0.207 32.287 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 0.048 121.386 121.223 0.192 0.000 2.554 91 L HA 0.219 4.559 4.340 0.000 0.000 0.226 91 L C 2.465 179.413 176.870 0.130 0.000 1.137 91 L CA 0.705 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 0.926 120.919 119.950 0.071 0.000 2.113 92 F HA -0.086 4.441 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 1.631 59.664 58.000 0.056 0.000 1.248 92 F CB -0.511 38.520 39.000 0.052 0.000 0.999 92 F HN -0.005 nan 8.300 nan 0.000 0.475 93 G N -0.219 108.591 108.800 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 0.700 45.776 45.100 -0.040 0.000 0.771 93 G HN 0.330 nan 8.290 nan 0.000 0.545 94 Q N 0.718 120.549 119.800 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 28.228 28.738 0.144 0.000 0.898 94 Q HN 0.473 nan 8.270 nan 0.000 0.424 95 N N 0.443 119.021 118.700 -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 0.940 53.701 53.050 -0.482 0.000 0.852 95 N CB -0.185 37.624 38.487 -1.130 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 1.294 177.485 176.300 -0.182 0.000 1.066 96 M CA 1.681 56.766 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 -1.495 118.795 120.300 -0.016 0.000 2.475 97 Y HA -0.051 4.499 4.550 0.000 0.000 0.289 97 Y C 1.559 177.403 175.900 -0.093 0.000 1.121 97 Y CA 0.810 58.893 58.100 -0.029 0.000 1.257 97 Y CB -0.475 37.942 38.460 -0.071 0.000 1.026 97 Y HN 0.257 nan 8.280 nan 0.000 0.555 98 Y N -1.175 119.154 120.300 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 -0.250 0.000 1.015 98 Y HN 0.056 nan 8.280 nan 0.000 0.547 99 H N -2.739 116.436 119.070 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 55.244 56.048 0.198 0.000 1.192 99 H CB 0.915 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 2.724 123.158 120.300 0.223 0.000 2.165 100 Y HA -0.008 4.542 4.550 0.000 0.000 0.286 100 Y C -0.410 175.595 175.900 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 -0.040 121.179 121.223 -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 2.118 44.000 42.059 -0.295 0.000 1.284 101 L HN 0.123 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 -0.590 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 -1.585 174.392 176.300 -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 1.282 116.778 115.700 -0.340 0.000 2.542 104 S HA 0.579 5.049 4.470 0.000 0.000 0.276 104 S C -0.976 173.393 174.600 -0.385 0.000 1.148 104 S CA -0.273 57.715 58.200 -0.354 0.000 0.886 104 S CB 1.519 64.570 63.200 -0.249 0.000 1.109 104 S HN 0.866 nan 8.310 nan 0.000 0.458 105 G N 1.380 109.872 108.800 -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 -1.881 172.470 174.900 -0.915 0.000 1.312 105 G CA -0.408 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 -2.089 118.059 120.300 -0.253 0.000 2.552 106 Y HA 0.456 5.006 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 2.195 40.495 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 0.770 69.645 68.868 0.011 0.000 0.930 107 T HN 0.321 nan 8.240 nan 0.000 0.447 108 V N 4.150 124.042 119.914 -0.036 0.000 2.398 108 V HA 0.361 4.481 4.120 0.000 0.000 0.286 108 V C -0.493 175.604 176.094 0.005 0.000 1.026 108 V CA -0.714 61.554 62.300 -0.053 0.000 0.868 108 V CB 1.065 32.786 31.823 -0.169 0.000 0.982 108 V HN 0.858 nan 8.190 nan 0.000 0.443 109 H N 3.602 122.604 119.070 -0.114 0.000 2.708 109 H HA 0.641 5.197 4.556 0.000 0.000 0.320 109 H C -1.050 174.163 175.328 -0.193 0.000 0.991 109 H CA -0.371 55.581 56.048 -0.161 0.000 1.243 109 H CB 1.616 31.242 29.762 -0.226 0.000 1.446 109 H HN 0.415 nan 8.280 nan 0.000 0.502 110 V N 5.916 125.539 119.914 -0.485 0.000 2.427 110 V HA 0.302 4.422 4.120 0.000 0.000 0.286 110 V C -0.273 175.521 176.094 -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 3.057 122.632 119.800 -0.374 0.000 2.331 111 Q HA 0.634 4.974 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 55.398 55.803 -0.285 0.000 0.818 111 Q CB 2.124 30.737 28.738 -0.208 0.000 1.276 111 Q HN 0.778 nan 8.270 nan 0.000 0.450 112 C N 4.828 124.053 119.300 -0.126 0.000 2.892 112 C HA 0.424 4.884 4.460 0.000 0.000 0.360 112 C C -1.280 173.690 174.990 -0.034 0.000 1.054 112 C CA -0.700 58.287 59.018 -0.052 0.000 1.326 112 C CB -0.206 27.537 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 -0.077 175.352 175.510 -0.134 0.000 1.156 113 N CA -0.007 52.999 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 0.728 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 -0.540 176.846 177.584 -0.330 0.000 1.076 114 A CA 0.404 52.186 52.037 -0.425 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 -1.564 114.031 115.700 -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 58.205 58.200 0.081 0.000 0.817 115 S CB 0.857 64.201 63.200 0.239 0.000 1.150 115 S HN 0.462 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 -0.148 176.374 176.600 -0.130 0.000 1.032 116 K CA 0.897 57.187 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 0.560 nan 8.250 nan 0.000 0.496 117 F N -0.839 119.238 119.950 0.211 0.000 2.682 117 F HA 0.178 4.705 4.527 0.000 0.000 0.308 117 F C 0.403 176.376 175.800 0.289 0.000 1.093 117 F CA -0.518 57.611 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 0.581 119.836 119.070 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 -0.621 55.558 56.048 0.219 0.000 1.290 118 H CB 0.945 30.726 29.762 0.031 0.000 1.571 118 H HN 0.128 nan 8.280 nan 0.000 0.555 119 Q N 0.249 120.156 119.800 0.179 0.000 2.462 119 Q HA 0.722 5.062 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 54.542 55.803 0.117 0.000 0.799 119 Q CB 3.116 31.908 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 44.964 45.100 0.281 0.000 0.982 120 G HN 1.055 nan 8.290 nan 0.000 0.672 121 A N 0.387 123.458 122.820 0.418 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 1.164 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 2.258 123.482 121.223 0.002 0.000 2.289 122 L HA 0.627 4.967 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 -0.580 54.166 54.840 -0.156 0.000 0.804 122 L CB 1.921 43.793 42.059 -0.311 0.000 1.195 122 L HN 0.829 nan 8.230 nan 0.000 0.428 123 G N 2.691 111.416 108.800 -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 -0.693 173.830 174.900 -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 0.317 31.971 31.823 -0.282 0.000 0.999 124 V HN 0.551 nan 8.190 nan 0.000 0.439 125 F N 2.749 122.655 119.950 -0.073 0.000 2.495 125 F HA 0.794 5.321 4.527 -0.000 0.000 0.327 125 F C 0.429 176.165 175.800 -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 4.768 127.621 122.820 0.055 0.000 2.273 126 A HA 0.809 5.129 4.320 0.000 0.000 0.315 126 A C -0.784 176.872 177.584 0.121 0.000 1.256 126 A CA -0.492 51.551 52.037 0.011 0.000 0.851 126 A CB 0.120 18.988 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 -2.232 173.793 176.117 -0.153 0.000 0.999 127 I CA -2.351 58.683 61.300 -0.443 0.000 1.129 127 I CB 2.540 39.947 38.000 -0.989 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 -0.558 176.594 177.300 -0.247 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 0.522 120.612 120.200 -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 27.494 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 0.163 175.933 175.900 -0.218 0.000 1.245 130 Y CA -1.472 56.523 58.100 -0.175 0.000 1.667 130 Y CB -0.119 38.244 38.460 -0.161 0.000 1.568 130 Y HN 0.269 nan 8.280 nan 0.000 0.471 131 C N 6.635 125.867 119.300 -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 -0.647 58.214 59.018 -0.263 0.000 1.874 131 C CB -1.024 26.645 27.740 -0.118 0.000 2.596 131 C HN 0.667 nan 8.230 nan 0.000 0.590 132 L N 3.066 123.767 121.223 -0.871 0.000 2.334 132 L HA 0.670 5.010 4.340 0.000 0.000 0.272 132 L C 0.586 177.062 176.870 -0.657 0.000 1.020 132 L CA -0.342 53.827 54.840 -1.119 0.000 0.812 132 L CB 1.107 41.884 42.059 -2.137 0.000 1.264 132 L HN 0.746 nan 8.230 nan 0.000 0.439 133 A N 0.798 123.382 122.820 -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 -0.112 0.000 0.816 133 A CB 0.776 19.697 19.000 -0.132 0.000 1.067 133 A HN 0.776 nan 8.150 nan 0.000 0.489 134 G N -0.407 108.510 108.800 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 0.020 175.121 174.900 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 -2.213 118.354 120.400 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 -1.382 114.474 115.700 0.261 0.000 2.776 136 S HA 0.294 4.764 4.470 0.000 0.000 0.292 136 S C -0.008 174.706 174.600 0.191 0.000 1.187 136 S CA -0.719 57.591 58.200 0.183 0.000 0.834 136 S CB 1.276 64.558 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 0.093 4.733 4.640 0.000 0.000 0.212 137 D C 0.044 176.357 176.300 0.022 0.000 0.965 137 D CA 0.961 55.002 54.000 0.068 0.000 0.879 137 D CB -0.076 40.744 40.800 0.032 0.000 0.921 137 D HN 0.406 nan 8.370 nan 0.000 0.510 138 K N 1.189 121.588 120.400 -0.001 0.000 2.276 138 K HA 0.226 4.546 4.320 0.000 0.000 0.283 138 K C 0.166 176.771 176.600 0.008 0.000 1.044 138 K CA -0.207 56.023 56.287 -0.095 0.000 0.944 138 K CB 1.073 33.362 32.500 -0.351 0.000 1.012 138 K HN -0.012 nan 8.250 nan 0.000 0.472 139 Q N 1.745 121.543 119.800 -0.003 0.000 2.235 139 Q HA 0.244 4.584 4.340 0.000 0.000 0.250 139 Q C -0.538 175.518 176.000 0.093 0.000 0.909 139 Q CA -0.424 55.407 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 1.120 121.692 120.500 0.121 0.000 3.422 140 R HA -0.252 4.088 4.340 0.000 0.000 0.267 140 R C -0.381 176.043 176.300 0.206 0.000 1.074 140 R CA 0.313 56.494 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 0.019 120.336 120.300 0.029 0.000 2.467 141 Y HA 0.176 4.726 4.550 -0.000 0.000 0.250 141 Y C 0.556 176.444 175.900 -0.019 0.000 1.155 141 Y CA 0.164 58.270 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 -0.007 nan 8.280 nan 0.000 0.524 142 T N 1.691 116.207 114.554 -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 0.386 62.323 62.100 -0.271 0.000 1.151 142 T CB 0.336 68.899 68.868 -0.508 0.000 0.946 142 T HN 0.420 nan 8.240 nan 0.000 0.542 143 S N 3.069 118.598 115.700 -0.286 0.000 2.614 143 S HA 0.185 4.655 4.470 0.000 0.000 0.265 143 S C 1.006 175.556 174.600 -0.084 0.000 1.303 143 S CA -0.846 57.251 58.200 -0.171 0.000 1.000 143 S CB 0.331 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 -0.178 4.372 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 2.334 60.421 58.100 -0.022 0.000 1.148 144 Y CB -1.028 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 0.094 123.007 122.820 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 1.850 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 -0.149 118.518 118.700 -0.055 0.000 2.395 146 N HA 0.074 4.814 4.740 0.000 0.000 0.175 146 N C 1.700 177.098 175.510 -0.186 0.000 1.029 146 N CA 1.122 54.102 53.050 -0.118 0.000 0.897 146 N CB -0.306 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 0.349 122.996 122.820 -0.289 0.000 2.066 147 A HA 0.039 4.359 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 0.352 119.053 118.700 0.002 0.000 2.851 148 N HA 0.200 4.940 4.740 0.000 0.000 0.248 148 N C -2.451 173.064 175.510 0.007 0.000 1.221 148 N CA -1.014 52.055 53.050 0.032 0.000 0.847 148 N CB 1.354 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 0.619 32.174 31.700 -0.243 0.000 0.936 150 G N 2.598 111.351 108.800 -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 0.826 175.763 174.900 0.062 0.000 1.263 150 G CA 0.492 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 -0.041 4.309 4.350 0.000 0.000 0.197 151 E C 2.223 178.981 176.600 0.265 0.000 1.026 151 E CA 1.038 57.528 56.400 0.151 0.000 0.862 151 E CB -0.056 29.674 29.700 0.050 0.000 0.799 151 E HN 0.614 nan 8.360 nan 0.000 0.518 152 R N 1.075 121.634 120.500 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 57.232 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 -1.367 107.220 108.800 -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 -1.603 106.089 108.800 -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 -1.195 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 -1.098 118.895 120.400 -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 -0.548 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 -0.296 175.066 175.800 -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 -0.912 119.523 120.300 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 57.156 58.100 0.144 0.000 1.080 157 Y CB 1.651 40.182 38.460 0.118 0.000 1.284 157 Y HN 0.413 nan 8.280 nan 0.000 0.485 158 S N -0.058 115.840 115.700 0.330 0.000 2.527 158 S HA 0.022 4.492 4.470 0.000 0.000 0.222 158 S C -0.172 174.614 174.600 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 -0.750 119.227 119.800 0.296 0.000 2.575 159 Q HA 0.413 4.753 4.340 0.000 0.000 0.290 159 Q C -1.439 174.715 176.000 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 29.463 28.738 0.188 0.000 1.467 159 Q HN 0.069 nan 8.270 nan 0.000 0.402 160 F N 2.201 122.203 119.950 0.087 0.000 2.466 160 F HA 0.328 4.855 4.527 0.000 0.000 0.363 160 F C -0.907 174.895 175.800 0.004 0.000 1.109 160 F CA -0.539 57.487 58.000 0.044 0.000 1.161 160 F CB 0.278 39.302 39.000 0.041 0.000 1.117 160 F HN 0.530 nan 8.300 nan 0.000 0.539 161 N N 5.877 124.300 118.700 -0.463 0.000 2.546 161 N HA 0.151 4.891 4.740 0.000 0.000 0.238 161 N C -0.951 174.108 175.510 -0.751 0.000 0.984 161 N CA -0.781 51.978 53.050 -0.484 0.000 0.935 161 N CB 1.008 39.280 38.487 -0.359 0.000 1.122 161 N HN 0.481 nan 8.380 nan 0.000 0.510 162 K N 1.727 121.633 120.400 -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 -0.442 55.454 56.287 -0.653 0.000 0.974 162 K CB 0.486 32.749 32.500 -0.396 0.000 0.962 162 K HN 0.414 nan 8.250 nan 0.000 0.474 163 D N 3.346 123.636 120.400 -0.184 0.000 2.382 163 D HA -0.021 4.619 4.640 0.000 0.000 0.259 163 D C 0.335 176.603 176.300 -0.053 0.000 1.224 163 D CA 0.337 54.283 54.000 -0.091 0.000 0.894 163 D CB 0.573 41.352 40.800 -0.035 0.000 1.127 163 D HN 0.457 nan 8.370 nan 0.000 0.487 164 N N 2.625 121.293 118.700 -0.054 0.000 2.322 164 N HA 0.050 4.790 4.740 0.000 0.000 0.181 164 N C -0.003 175.498 175.510 -0.016 0.000 1.088 164 N CA -0.004 53.026 53.050 -0.033 0.000 0.885 164 N CB 0.352 38.815 38.487 -0.040 0.000 1.013 164 N HN 0.481 nan 8.380 nan 0.000 0.472 165 A N 1.663 124.475 122.820 -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 -0.087 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 2.744 122.664 119.914 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 -0.642 31.184 31.823 0.005 0.000 1.177 166 V HN 1.056 nan 8.190 nan 0.000 0.492 167 T N 0.943 115.511 114.554 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 0.438 nan 8.240 nan 0.000 0.524 168 S N 3.473 119.188 115.700 0.025 0.000 2.317 168 S HA 0.570 5.040 4.470 0.000 0.000 0.144 168 S C -2.973 171.643 174.600 0.026 0.000 1.660 168 S CA -1.004 57.210 58.200 0.023 0.000 1.273 168 S CB 1.224 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 0.429 56.700 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 1.292 121.748 120.500 -0.074 0.000 3.264 171 R HA -0.187 4.153 4.340 0.000 0.000 0.251 171 R C -1.038 175.155 176.300 -0.178 0.000 0.971 171 R CA 0.617 56.611 56.100 -0.177 0.000 0.658 171 R CB -1.998 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 -0.275 119.867 120.200 -0.098 0.000 2.249 172 E HA 0.437 4.787 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 -0.091 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 0.598 176.465 175.800 0.112 0.000 1.153 173 F CA -1.017 56.997 58.000 0.023 0.000 1.218 173 F CB 0.719 39.659 39.000 -0.100 0.000 1.215 173 F HN 0.286 nan 8.300 nan 0.000 0.570 174 C N 4.976 124.484 119.300 0.347 0.000 3.003 174 C HA 0.489 4.949 4.460 0.000 0.000 0.241 174 C C -2.667 172.512 174.990 0.316 0.000 1.224 174 C CA -2.063 57.182 59.018 0.378 0.000 1.560 174 C CB -0.995 26.969 27.740 0.372 0.000 1.768 174 C HN 0.430 nan 8.230 nan 0.000 0.440 175 P HA 0.181 nan 4.420 nan 0.000 0.275 175 P C -0.341 177.097 177.300 0.229 0.000 1.276 175 P CA 0.222 63.315 63.100 -0.013 0.000 0.782 175 P CB 0.712 32.118 31.700 -0.490 0.000 0.851 176 V N 4.332 124.360 119.914 0.189 0.000 2.461 176 V HA 0.024 4.144 4.120 0.000 0.000 0.275 176 V C 1.428 177.585 176.094 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 0.581 nan 8.190 nan 0.000 0.471 177 D N 4.578 125.065 120.400 0.146 0.000 2.092 177 D HA -0.299 4.341 4.640 0.000 0.000 0.193 177 D C 1.621 177.867 176.300 -0.090 0.000 0.994 177 D CA 2.172 56.142 54.000 -0.051 0.000 0.828 177 D CB -0.601 40.183 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 1.578 177.461 175.900 -0.028 0.000 1.154 178 Y CA 0.119 58.200 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 0.654 177.424 176.870 -0.166 0.000 1.156 179 L CA -0.354 54.260 54.840 -0.377 0.000 0.946 179 L CB 0.092 41.862 42.059 -0.482 0.000 1.216 179 L HN 0.288 nan 8.230 nan 0.000 0.493 180 L N 1.729 122.878 121.223 -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 40.534 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 0.573 45.680 45.100 0.013 0.000 0.659 181 G HN 1.840 nan 8.290 nan 0.000 0.533 182 C N -3.232 116.012 119.300 -0.094 0.000 3.725 182 C HA 0.711 5.171 4.460 0.000 0.000 0.294 182 C C 1.678 176.611 174.990 -0.094 0.000 2.443 182 C CA 0.389 59.338 59.018 -0.116 0.000 1.613 182 C CB -0.156 27.543 27.740 -0.070 0.000 3.378 182 C HN 2.312 nan 8.230 nan 0.000 0.406 183 G N 1.028 109.758 108.800 -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 -0.151 174.701 174.900 -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 -2.552 117.320 119.914 -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 -1.732 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 2.009 123.212 121.223 -0.034 0.000 2.312 185 L HA 0.301 4.641 4.340 0.000 0.000 0.281 185 L C 1.489 178.334 176.870 -0.042 0.000 1.070 185 L CA -0.624 54.210 54.840 -0.010 0.000 0.805 185 L CB 1.477 43.553 42.059 0.028 0.000 1.174 185 L HN 0.714 nan 8.230 nan 0.000 0.434 186 L N 3.355 124.550 121.223 -0.047 0.000 2.129 186 L HA -0.158 4.182 4.340 0.000 0.000 0.212 186 L C 1.976 178.803 176.870 -0.070 0.000 1.087 186 L CA 2.421 57.191 54.840 -0.118 0.000 0.757 186 L CB -0.855 41.154 42.059 -0.083 0.000 0.896 186 L HN 0.900 nan 8.230 nan 0.000 0.434 187 G N -0.301 108.522 108.800 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 1.199 176.192 174.900 0.156 0.000 1.121 187 G CA 0.543 45.718 45.100 0.126 0.000 0.766 187 G HN 0.463 nan 8.290 nan 0.000 0.553 188 N N 0.601 119.320 118.700 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 0.243 38.699 38.487 -0.052 0.000 0.970 188 N HN 0.278 nan 8.380 nan 0.000 0.471 189 A N -0.064 122.616 122.820 -0.234 0.000 2.125 189 A HA -0.041 4.279 4.320 0.000 0.000 0.219 189 A C 1.375 178.708 177.584 -0.419 0.000 1.156 189 A CA 0.572 52.318 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 0.162 nan 8.150 nan 0.000 0.459 190 F N -0.100 119.726 119.950 -0.207 0.000 2.641 190 F HA -0.108 4.419 4.527 -0.000 0.000 0.298 190 F C 2.173 177.955 175.800 -0.029 0.000 1.146 190 F CA 1.215 59.085 58.000 -0.218 0.000 1.464 190 F CB -0.330 38.537 39.000 -0.222 0.000 1.101 190 F HN 0.194 nan 8.300 nan 0.000 0.585 191 V N -3.501 116.407 119.914 -0.009 0.000 3.141 191 V HA -0.107 4.013 4.120 0.000 0.000 0.265 191 V C 0.432 176.522 176.094 -0.006 0.000 1.126 191 V CA 0.485 62.763 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 0.057 nan 8.190 nan 0.000 0.492 192 Y N 1.592 121.984 120.300 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 38.755 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 0.293 31.849 31.700 -0.239 0.000 0.795 194 H N 0.541 119.568 119.070 -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 55.080 56.048 -0.183 0.000 1.132 194 H CB 1.232 30.840 29.762 -0.257 0.000 1.848 194 H HN 0.382 nan 8.280 nan 0.000 0.524 195 Q N 0.500 120.186 119.800 -0.191 0.000 2.553 195 Q HA 0.579 4.919 4.340 0.000 0.000 0.293 195 Q C -0.778 175.174 176.000 -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 1.461 122.026 120.570 -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 0.180 4.350 4.170 0.000 0.000 0.290 197 I C -0.222 175.926 176.117 0.051 0.000 1.069 197 I CA -0.238 61.053 61.300 -0.016 0.000 1.237 197 I CB 0.507 38.478 38.000 -0.048 0.000 1.418 197 I HN 0.497 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 1.343 39.876 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 2.251 179.157 176.870 0.060 0.000 1.089 199 L CA 1.066 55.964 54.840 0.097 0.000 0.757 199 L CB -0.302 41.826 42.059 0.114 0.000 0.899 199 L HN 0.637 nan 8.230 nan 0.000 0.434 200 R N -0.895 119.638 120.500 0.055 0.000 2.189 200 R HA -0.068 4.272 4.340 0.000 0.000 0.223 200 R C 1.521 177.832 176.300 0.018 0.000 1.092 200 R CA 1.550 57.667 56.100 0.027 0.000 0.989 200 R CB -0.615 29.697 30.300 0.020 0.000 0.876 200 R HN 0.180 nan 8.270 nan 0.000 0.457 201 T N 0.203 114.772 114.554 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 0.467 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 1.655 120.364 118.700 0.013 0.000 2.610 202 N HA 0.249 4.989 4.740 0.000 0.000 0.264 202 N C -1.133 174.374 175.510 -0.005 0.000 1.348 202 N CA -0.703 52.348 53.050 0.001 0.000 0.819 202 N CB 1.008 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 -1.927 116.760 118.700 -0.022 0.000 2.170 203 N HA 0.157 4.897 4.740 0.000 0.000 0.222 203 N C -1.072 174.389 175.510 -0.083 0.000 1.218 203 N CA -0.230 52.798 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 -1.586 114.054 115.700 -0.101 0.000 2.588 204 S HA 0.853 5.323 4.470 0.000 0.000 0.269 204 S C -1.550 172.944 174.600 -0.177 0.000 1.157 204 S CA -0.765 57.309 58.200 -0.209 0.000 0.824 204 S CB 1.476 64.536 63.200 -0.234 0.000 1.126 204 S HN 0.413 nan 8.310 nan 0.000 0.464 205 A N 0.833 123.500 122.820 -0.254 0.000 2.374 205 A HA 0.839 5.159 4.320 0.000 0.000 0.305 205 A C -0.553 176.943 177.584 -0.147 0.000 1.053 205 A CA -0.705 51.228 52.037 -0.172 0.000 0.726 205 A CB 1.608 20.496 19.000 -0.187 0.000 1.229 205 A HN 0.804 nan 8.150 nan 0.000 0.431 206 T N 2.613 117.139 114.554 -0.047 0.000 2.812 206 T HA 0.620 4.970 4.350 0.000 0.000 0.282 206 T C -0.683 173.978 174.700 -0.065 0.000 0.990 206 T CA 0.033 62.144 62.100 0.019 0.000 0.960 206 T CB 0.431 69.361 68.868 0.103 0.000 0.948 206 T HN 0.461 nan 8.240 nan 0.000 0.438 207 I N 2.899 123.402 120.570 -0.111 0.000 2.499 207 I HA 0.429 4.599 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 60.073 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 -0.044 175.785 176.094 -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 0.447 nan 8.190 nan 0.000 0.459 209 L N 8.042 128.995 121.223 -0.449 0.000 2.319 209 L HA 0.499 4.839 4.340 0.000 0.000 0.281 209 L C -2.225 174.517 176.870 -0.213 0.000 1.005 209 L CA -1.757 52.796 54.840 -0.479 0.000 0.828 209 L CB 2.277 43.802 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 -0.996 176.510 177.300 0.342 0.000 1.240 210 P CA -0.293 62.873 63.100 0.111 0.000 0.791 210 P CB 0.694 32.493 31.700 0.165 0.000 0.978 211 Y N 1.335 121.705 120.300 0.116 0.000 2.544 211 Y HA 0.238 4.788 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 0.379 58.572 58.100 0.156 0.000 1.417 211 Y CB 0.231 38.692 38.460 0.000 0.000 1.229 211 Y HN 0.038 nan 8.280 nan 0.000 0.532 212 V N 7.498 127.208 119.914 -0.339 0.000 2.531 212 V HA 0.464 4.584 4.120 0.000 0.000 0.301 212 V C -0.663 175.028 176.094 -0.672 0.000 1.034 212 V CA -0.695 61.373 62.300 -0.388 0.000 0.865 212 V CB 1.621 33.194 31.823 -0.416 0.000 0.995 212 V HN 0.918 nan 8.190 nan 0.000 0.424 213 N N 2.696 121.144 118.700 -0.421 0.000 3.355 213 N HA 0.442 5.182 4.740 0.000 0.000 0.238 213 N C -0.033 175.423 175.510 -0.090 0.000 1.466 213 N CA 0.092 52.974 53.050 -0.279 0.000 0.882 213 N CB 1.815 40.106 38.487 -0.327 0.000 1.406 213 N HN 0.552 nan 8.380 nan 0.000 0.500 214 A N 0.447 123.256 122.820 -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 0.385 52.422 52.037 -0.000 0.000 0.856 214 A CB -0.506 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 -3.075 118.195 121.223 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 0.538 178.141 177.584 0.030 0.000 1.169 216 A CA 1.343 53.439 52.037 0.098 0.000 0.638 216 A CB 0.110 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 0.470 4.640 4.170 0.000 0.000 0.302 217 I C -2.141 173.986 176.117 0.016 0.000 1.246 217 I CA -0.782 60.463 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 2.134 122.554 120.400 0.034 0.000 2.759 218 D HA 0.293 4.933 4.640 0.000 0.000 0.321 218 D C -1.417 174.888 176.300 0.008 0.000 1.267 218 D CA -0.170 53.868 54.000 0.064 0.000 0.933 218 D CB 2.416 43.362 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 1.509 176.214 174.600 0.176 0.000 1.216 219 S CA -0.203 58.056 58.200 0.099 0.000 1.055 219 S CB 0.071 63.381 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 -0.030 4.450 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 0.838 56.242 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 0.444 120.490 119.914 0.220 0.000 2.453 221 V HA -0.206 3.914 4.120 0.000 0.000 0.247 221 V C 2.018 178.348 176.094 0.394 0.000 1.048 221 V CA 1.629 64.116 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 -1.397 119.199 120.400 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 0.557 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 3.578 122.378 118.700 0.167 0.000 2.438 224 N HA 0.056 4.796 4.740 0.000 0.000 0.282 224 N C 0.271 175.686 175.510 -0.158 0.000 1.037 224 N CA -0.440 52.637 53.050 0.046 0.000 0.942 224 N CB 1.495 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 0.721 119.312 118.700 -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 0.104 121.387 121.300 -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 1.738 31.178 29.460 -0.032 0.000 1.422 226 W HN -0.170 nan 8.180 nan 0.000 0.515 227 G N 2.656 111.666 108.800 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 1.337 122.118 120.570 0.352 0.000 2.362 228 I HA 0.545 4.715 4.170 0.000 0.000 0.289 228 I C 0.222 176.611 176.117 0.453 0.000 0.994 228 I CA -1.271 60.201 61.300 0.288 0.000 1.158 228 I CB 1.074 39.228 38.000 0.257 0.000 1.315 228 I HN 0.537 nan 8.210 nan 0.000 0.451 229 A N 8.065 131.102 122.820 0.362 0.000 2.318 229 A HA 0.838 5.158 4.320 0.000 0.000 0.317 229 A C -0.576 177.260 177.584 0.420 0.000 1.159 229 A CA -0.462 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 3.278 124.126 120.570 0.463 0.000 2.382 230 I HA 0.378 4.548 4.170 0.000 0.000 0.286 230 I C -1.186 175.107 176.117 0.294 0.000 1.002 230 I CA -0.392 61.099 61.300 0.318 0.000 1.135 230 I CB 1.550 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 8.230 129.522 121.223 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 0.302 nan 8.230 nan 0.000 0.416 232 P HA 0.161 nan 4.420 nan 0.000 0.268 232 P C 0.586 177.953 177.300 0.113 0.000 1.282 232 P CA 0.009 63.131 63.100 0.036 0.000 0.880 232 P CB 0.345 32.158 31.700 0.190 0.000 0.971 233 L N 0.876 122.178 121.223 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 -0.399 115.424 115.700 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 65.015 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 2.210 123.448 121.223 0.024 0.000 2.453 236 L HA 0.331 4.671 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 1.099 55.706 54.840 -0.389 0.000 0.858 236 L CB -0.601 40.840 42.059 -1.029 0.000 1.120 236 L HN 0.319 nan 8.230 nan 0.000 0.474 237 D N 3.370 123.729 120.400 -0.069 0.000 2.661 237 D HA 0.473 5.113 4.640 0.000 0.000 0.228 237 D C -1.944 174.399 176.300 0.073 0.000 1.210 237 D CA -0.173 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 2.011 121.863 119.950 -0.164 0.000 2.615 238 F HA 0.583 5.110 4.527 0.000 0.000 0.312 238 F C 0.563 176.257 175.800 -0.176 0.000 1.119 238 F CA 0.406 58.233 58.000 -0.288 0.000 0.979 238 F CB 0.985 39.664 39.000 -0.534 0.000 1.266 238 F HN 0.631 nan 8.300 nan 0.000 0.444 239 A N 3.898 126.149 122.820 -0.949 0.000 5.228 239 A HA -0.373 3.947 4.320 0.000 0.000 0.354 239 A C 0.784 178.119 177.584 -0.415 0.000 1.628 239 A CA 2.583 54.124 52.037 -0.827 0.000 0.701 239 A CB -1.523 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 0.162 119.753 119.800 -0.350 0.000 2.064 240 Q HA 0.272 4.612 4.340 0.000 0.000 0.213 240 Q C -1.312 174.611 176.000 -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 0.731 177.025 176.300 -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 57.905 58.200 0.014 0.000 0.912 242 S CB -0.069 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 0.491 116.216 115.700 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 -0.520 57.708 58.200 0.046 0.000 1.151 243 S CB -0.027 63.199 63.200 0.043 0.000 1.151 243 S HN 0.282 nan 8.310 nan 0.000 0.461 244 V N 1.801 121.752 119.914 0.062 0.000 2.763 244 V HA 0.378 4.498 4.120 0.000 0.000 0.306 244 V C -0.312 175.787 176.094 0.009 0.000 1.059 244 V CA 0.754 63.088 62.300 0.056 0.000 1.138 244 V CB 0.932 32.811 31.823 0.094 0.000 0.940 244 V HN 0.702 nan 8.190 nan 0.000 0.489 245 E N 6.381 126.585 120.200 0.007 0.000 2.292 245 E HA 0.575 4.925 4.350 0.000 0.000 0.272 245 E C -1.083 175.513 176.600 -0.007 0.000 0.881 245 E CA -0.572 55.836 56.400 0.015 0.000 0.754 245 E CB 2.336 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 -1.392 119.182 120.570 0.007 0.000 2.730 246 I HA 0.618 4.788 4.170 0.000 0.000 0.298 246 I C -2.876 173.281 176.117 0.067 0.000 1.089 246 I CA -3.024 58.270 61.300 -0.009 0.000 1.041 246 I CB 2.075 40.023 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 0.008 63.104 63.100 -0.006 0.000 0.784 247 P CB 0.701 32.381 31.700 -0.034 0.000 0.923 248 I N 1.185 121.682 120.570 -0.121 0.000 2.447 248 I HA 0.288 4.458 4.170 0.000 0.000 0.287 248 I C -0.267 175.718 176.117 -0.220 0.000 1.023 248 I CA -0.262 60.913 61.300 -0.209 0.000 1.083 248 I CB 2.016 39.770 38.000 -0.409 0.000 1.245 248 I HN 0.146 nan 8.210 nan 0.000 0.434 249 T N 5.413 119.844 114.554 -0.206 0.000 2.829 249 T HA 0.520 4.870 4.350 0.000 0.000 0.280 249 T C -0.409 174.132 174.700 -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 3.493 123.212 119.914 -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 -0.394 0.000 0.850 250 V CB 1.785 33.173 31.823 -0.724 0.000 0.987 250 V HN 0.991 nan 8.190 nan 0.000 0.436 251 T N 6.686 121.141 114.554 -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 1.067 69.899 68.868 -0.059 0.000 0.948 251 T HN 0.391 nan 8.240 nan 0.000 0.438 252 I N 2.109 122.745 120.570 0.110 0.000 2.582 252 I HA 0.714 4.884 4.170 0.000 0.000 0.292 252 I C -0.390 175.809 176.117 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 39.994 38.000 -0.078 0.000 1.241 252 I HN 0.671 nan 8.210 nan 0.000 0.421 253 A N 6.852 129.667 122.820 -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 -1.758 50.113 52.037 -0.278 0.000 0.783 253 A CB 0.825 19.270 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 0.626 63.546 63.100 -0.300 0.000 0.770 254 P CB 0.338 31.874 31.700 -0.274 0.000 0.836 255 M N 1.429 120.800 119.600 -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 -0.549 54.559 55.300 -0.319 0.000 0.917 255 M CB 1.899 34.299 32.600 -0.334 0.000 1.669 255 M HN 0.350 nan 8.290 nan 0.000 0.461 256 C N 1.414 120.477 119.300 -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 1.557 117.109 115.700 -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 0.005 58.079 58.200 -0.210 0.000 1.059 257 S CB 0.575 63.835 63.200 0.101 0.000 0.901 257 S HN 0.816 nan 8.310 nan 0.000 0.491 258 E N 2.104 122.014 120.200 -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 0.927 120.748 119.950 -0.216 0.000 2.576 259 F HA 0.520 5.047 4.527 0.000 0.000 0.313 259 F C -0.387 175.227 175.800 -0.311 0.000 1.078 259 F CA -0.710 57.058 58.000 -0.386 0.000 0.921 259 F CB 2.500 40.992 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 -0.409 52.711 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 -0.770 174.315 174.900 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 0.368 121.731 121.223 0.234 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 0.325 55.178 54.840 0.022 0.000 0.845 262 L CB 0.492 42.533 42.059 -0.031 0.000 1.119 262 L HN 0.796 nan 8.230 nan 0.000 0.464 263 R N 2.038 122.561 120.500 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 0.052 0.000 0.849 263 R CB -0.386 29.933 30.300 0.032 0.000 1.669 263 R HN 0.568 nan 8.270 nan 0.000 0.399 264 N N 0.608 119.331 118.700 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 0.826 39.299 38.487 -0.023 0.000 1.158 264 N HN 0.295 nan 8.380 nan 0.000 0.463 265 V N 0.508 120.168 119.914 -0.423 0.000 2.614 265 V HA 0.072 4.192 4.120 0.000 0.000 0.291 265 V C 0.119 176.039 176.094 -0.291 0.000 1.049 265 V CA -0.113 61.814 62.300 -0.621 0.000 1.038 265 V CB 0.450 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 6.769 121.218 114.554 -0.174 0.000 2.870 266 T HA 0.485 4.835 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 0.346 62.380 62.100 -0.111 0.000 1.139 266 T CB 0.952 69.879 68.868 0.098 0.000 0.920 266 T HN 1.053 nan 8.240 nan 0.000 0.537 267 A N 5.458 128.127 122.820 -0.253 0.000 2.536 267 A HA 0.619 4.939 4.320 0.000 0.000 0.329 267 A C -2.297 175.131 177.584 -0.259 0.000 1.321 267 A CA -1.484 50.377 52.037 -0.292 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 -0.483 0.000 0.923 269 K N 1.850 121.983 120.400 -0.446 0.000 2.264 269 K HA 0.233 4.553 4.320 0.000 0.000 0.277 269 K C -0.374 176.022 176.600 -0.339 0.000 1.067 269 K CA -0.193 55.926 56.287 -0.279 0.000 0.900 269 K CB -0.013 32.379 32.500 -0.180 0.000 1.124 269 K HN 0.289 nan 8.250 nan 0.000 0.469 270 F N 1.769 121.747 119.950 0.047 0.000 2.559 270 F HA 0.171 4.698 4.527 -0.000 0.000 0.286 270 F C 0.615 176.433 175.800 0.031 0.000 1.108 270 F CA 0.086 58.125 58.000 0.066 0.000 1.436 270 F CB 0.621 39.659 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