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 3b63_1_M DATA FIRST_RESID 1 DATA SEQUENCE AALVVDNGSG MCKAGFAGDD APRAVFPSIV GRPRHQGVMV GMGQKDSYVG DATA SEQUENCE DEAQSKRGIL TLKYPIEHGI VTNWDDMEKI WHHTFYNELR VAPEEHPVLL DATA SEQUENCE TEAPLNPKAN REKMTQIMFE TFNTPAMYVA IQAVLSLYAS GRTTGIVMDS DATA SEQUENCE GDGVTHTVPI YEGYALPHAI LRLDLAGRDL TDYLMKILTE RGYSFTTTAE DATA SEQUENCE REIVRDIKEK LCYVALDFEQ EMATAASSSS LEKSYELPDG QVITIGNERF DATA SEQUENCE RCPEALFQPS FLGMESCGIH ETTFNSIMKC DVDIRKDLYA NTVLSGGTTM DATA SEQUENCE YPGIADRMQK EITALAPSTM KIKIIAPPER KYSVWIGGSI LASLSTFQQM DATA SEQUENCE WISKQEYDES GPSIV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.882 177.584 0.497 0.000 1.274 1 A CA 0.000 52.191 52.037 0.256 0.000 0.836 1 A CB 0.000 19.078 19.000 0.130 0.000 0.831 2 A N 1.045 124.112 122.820 0.412 0.000 2.274 2 A HA 0.925 5.313 4.320 0.113 0.000 0.297 2 A C -0.220 177.528 177.584 0.274 0.000 1.191 2 A CA -0.458 51.787 52.037 0.346 0.000 0.889 2 A CB 0.341 19.570 19.000 0.382 0.000 1.294 2 A HN 1.180 nan 8.150 nan 0.000 0.506 3 L N -0.873 120.408 121.223 0.097 0.000 2.319 3 L HA 0.695 5.103 4.340 0.113 0.000 0.267 3 L C -1.157 175.724 176.870 0.019 0.000 1.011 3 L CA -0.962 53.858 54.840 -0.033 0.000 0.818 3 L CB 2.066 44.062 42.059 -0.103 0.000 1.316 3 L HN 0.382 nan 8.230 nan 0.000 0.432 4 V N 1.613 121.557 119.914 0.049 0.000 2.623 4 V HA 0.432 4.620 4.120 0.113 0.000 0.304 4 V C -0.634 175.619 176.094 0.266 0.000 1.054 4 V CA -0.575 61.733 62.300 0.013 0.000 0.882 4 V CB 2.110 33.672 31.823 -0.435 0.000 1.002 4 V HN 0.426 nan 8.190 nan 0.000 0.424 5 V N 2.741 122.777 119.914 0.203 0.000 2.380 5 V HA 0.314 4.502 4.120 0.113 0.000 0.268 5 V C -0.356 175.879 176.094 0.234 0.000 1.008 5 V CA -0.375 62.073 62.300 0.247 0.000 0.823 5 V CB 1.378 33.330 31.823 0.214 0.000 1.053 5 V HN 0.904 nan 8.190 nan 0.000 0.446 6 D N 3.245 123.812 120.400 0.279 0.000 2.455 6 D HA 0.071 4.779 4.640 0.113 0.000 0.234 6 D C 0.457 176.805 176.300 0.080 0.000 1.224 6 D CA 0.035 54.158 54.000 0.206 0.000 0.999 6 D CB 0.054 41.045 40.800 0.319 0.000 1.072 6 D HN 0.486 nan 8.370 nan 0.000 0.514 7 N N 1.689 120.429 118.700 0.067 0.000 3.254 7 N HA 0.217 5.025 4.740 0.113 0.000 0.308 7 N C 0.458 175.954 175.510 -0.023 0.000 1.281 7 N CA -0.236 52.796 53.050 -0.030 0.000 1.212 7 N CB 0.631 39.102 38.487 -0.026 0.000 1.478 7 N HN 0.334 nan 8.380 nan 0.000 0.548 8 G N -0.258 108.533 108.800 -0.015 0.000 2.265 8 G HA2 -0.076 3.951 3.960 0.113 0.000 0.240 8 G HA3 -0.076 3.951 3.960 0.113 0.000 0.240 8 G C 1.050 175.931 174.900 -0.033 0.000 1.270 8 G CA -0.412 44.682 45.100 -0.009 0.000 0.901 8 G HN 0.354 nan 8.290 nan 0.000 0.507 9 S N 2.366 118.055 115.700 -0.019 0.000 2.429 9 S HA -0.250 4.288 4.470 0.113 0.000 0.251 9 S C 2.299 176.916 174.600 0.027 0.000 1.104 9 S CA 2.074 60.267 58.200 -0.012 0.000 1.130 9 S CB -0.243 62.952 63.200 -0.009 0.000 1.000 9 S HN 0.969 nan 8.310 nan 0.000 0.449 10 G N -1.264 107.547 108.800 0.017 0.000 3.044 10 G HA2 0.479 4.507 3.960 0.113 0.000 0.223 10 G HA3 0.479 4.507 3.960 0.113 0.000 0.223 10 G C 0.130 175.083 174.900 0.088 0.000 1.123 10 G CA -0.252 44.933 45.100 0.141 0.000 0.765 10 G HN 0.429 nan 8.290 nan 0.000 0.546 11 M N 1.349 120.934 119.600 -0.026 0.000 2.124 11 M HA 0.429 4.977 4.480 0.113 0.000 0.280 11 M C -0.888 175.306 176.300 -0.177 0.000 0.954 11 M CA -0.657 54.590 55.300 -0.088 0.000 0.958 11 M CB 1.441 34.027 32.600 -0.023 0.000 1.611 11 M HN -0.029 nan 8.290 nan 0.000 0.449 12 C N 4.425 123.474 119.300 -0.419 0.000 2.656 12 C HA 0.520 5.048 4.460 0.113 0.000 0.391 12 C C -0.286 174.493 174.990 -0.352 0.000 1.300 12 C CA 0.219 58.918 59.018 -0.532 0.000 2.302 12 C CB 0.171 27.190 27.740 -1.202 0.000 2.655 12 C HN 0.929 nan 8.230 nan 0.000 0.656 13 K N 2.296 122.591 120.400 -0.175 0.000 2.535 13 K HA 0.696 5.084 4.320 0.113 0.000 0.251 13 K C -0.973 175.613 176.600 -0.023 0.000 0.942 13 K CA -0.173 56.028 56.287 -0.143 0.000 0.798 13 K CB 1.865 34.279 32.500 -0.142 0.000 1.267 13 K HN 0.873 nan 8.250 nan 0.000 0.434 14 A N 1.433 124.204 122.820 -0.081 0.000 2.524 14 A HA 1.006 5.394 4.320 0.113 0.000 0.286 14 A C -0.431 177.181 177.584 0.048 0.000 1.203 14 A CA -0.236 51.869 52.037 0.114 0.000 0.736 14 A CB 1.690 20.758 19.000 0.114 0.000 1.322 14 A HN 0.862 nan 8.150 nan 0.000 0.424 15 G N -1.728 107.144 108.800 0.119 0.000 2.302 15 G HA2 0.452 4.480 3.960 0.113 0.000 0.264 15 G HA3 0.452 4.480 3.960 0.113 0.000 0.264 15 G C -1.152 173.781 174.900 0.055 0.000 1.335 15 G CA -0.473 44.694 45.100 0.111 0.000 0.982 15 G HN 0.956 nan 8.290 nan 0.000 0.473 16 F N 0.839 121.017 119.950 0.381 0.000 2.585 16 F HA 0.809 5.404 4.527 0.114 0.000 0.350 16 F C 1.048 176.932 175.800 0.139 0.000 1.074 16 F CA -0.072 58.057 58.000 0.216 0.000 1.032 16 F CB 1.528 40.612 39.000 0.140 0.000 1.330 16 F HN 0.777 nan 8.300 nan 0.000 0.495 17 A N 0.097 123.085 122.820 0.280 0.000 2.388 17 A HA 0.492 4.880 4.320 0.113 0.000 0.257 17 A C 1.015 178.667 177.584 0.113 0.000 1.095 17 A CA 0.482 52.576 52.037 0.095 0.000 0.791 17 A CB -0.517 18.544 19.000 0.102 0.000 1.029 17 A HN 1.524 nan 8.150 nan 0.000 0.489 18 G N 1.206 110.029 108.800 0.039 0.000 2.299 18 G HA2 -0.193 3.835 3.960 0.113 0.000 0.237 18 G HA3 -0.193 3.835 3.960 0.113 0.000 0.237 18 G C 0.018 174.979 174.900 0.103 0.000 1.027 18 G CA 0.299 45.431 45.100 0.053 0.000 0.619 18 G HN 0.807 nan 8.290 nan 0.000 0.513 19 D N 1.707 122.231 120.400 0.207 0.000 2.350 19 D HA 0.355 5.063 4.640 0.113 0.000 0.249 19 D C 1.390 177.893 176.300 0.338 0.000 1.119 19 D CA 0.430 54.598 54.000 0.280 0.000 0.886 19 D CB 1.074 42.121 40.800 0.411 0.000 1.195 19 D HN 0.444 nan 8.370 nan 0.000 0.437 20 D N 1.641 122.172 120.400 0.218 0.000 2.116 20 D HA -0.116 4.592 4.640 0.113 0.000 0.193 20 D C 0.336 176.794 176.300 0.263 0.000 0.998 20 D CA 0.964 55.082 54.000 0.196 0.000 0.836 20 D CB 0.162 41.025 40.800 0.105 0.000 0.951 20 D HN 0.360 nan 8.370 nan 0.000 0.449 21 A N -0.860 122.044 122.820 0.141 0.000 2.539 21 A HA 0.575 4.963 4.320 0.113 0.000 0.296 21 A C -2.768 174.394 177.584 -0.702 0.000 1.073 21 A CA -1.718 50.226 52.037 -0.154 0.000 0.700 21 A CB 1.279 20.171 19.000 -0.180 0.000 1.296 21 A HN -0.033 nan 8.150 nan 0.000 0.405 22 P HA 0.031 nan 4.420 nan 0.000 0.261 22 P C -0.027 176.764 177.300 -0.849 0.000 1.183 22 P CA 0.148 62.258 63.100 -1.651 0.000 0.761 22 P CB 0.613 31.527 31.700 -1.310 0.000 0.785 23 R N 2.122 122.219 120.500 -0.671 0.000 2.210 23 R HA 0.237 4.645 4.340 0.113 0.000 0.203 23 R C 0.787 176.990 176.300 -0.162 0.000 1.010 23 R CA 0.339 56.285 56.100 -0.257 0.000 1.008 23 R CB -0.155 30.128 30.300 -0.028 0.000 0.923 23 R HN 0.539 nan 8.270 nan 0.000 0.469 24 A N 0.836 123.564 122.820 -0.154 0.000 2.353 24 A HA 0.595 4.983 4.320 0.113 0.000 0.299 24 A C -0.950 176.687 177.584 0.088 0.000 1.089 24 A CA -0.528 51.499 52.037 -0.017 0.000 0.736 24 A CB 1.815 20.829 19.000 0.024 0.000 1.195 24 A HN -0.071 nan 8.150 nan 0.000 0.447 25 V N 3.368 123.362 119.914 0.133 0.000 2.443 25 V HA 0.762 4.950 4.120 0.113 0.000 0.293 25 V C -0.970 175.280 176.094 0.259 0.000 1.021 25 V CA -0.403 61.947 62.300 0.082 0.000 0.848 25 V CB 0.461 32.264 31.823 -0.033 0.000 0.998 25 V HN 0.993 nan 8.190 nan 0.000 0.424 26 F N 3.309 123.251 119.950 -0.014 0.000 2.665 26 F HA 0.760 5.356 4.527 0.115 0.000 0.308 26 F C -3.293 172.516 175.800 0.016 0.000 1.112 26 F CA -3.159 54.845 58.000 0.008 0.000 0.972 26 F CB 1.449 40.466 39.000 0.028 0.000 1.295 26 F HN 0.188 nan 8.300 nan 0.000 0.440 27 P HA 0.038 nan 4.420 nan 0.000 0.256 27 P C -0.421 176.906 177.300 0.044 0.000 1.189 27 P CA 0.528 63.686 63.100 0.096 0.000 0.808 27 P CB 0.343 32.109 31.700 0.111 0.000 0.793 28 S N 5.107 120.746 115.700 -0.103 0.000 2.898 28 S HA 0.170 4.708 4.470 0.113 0.000 0.324 28 S C 0.682 175.152 174.600 -0.216 0.000 1.171 28 S CA 0.070 58.164 58.200 -0.175 0.000 1.288 28 S CB -1.277 61.816 63.200 -0.179 0.000 1.490 28 S HN 0.324 nan 8.310 nan 0.000 0.570 29 I N -1.254 119.198 120.570 -0.197 0.000 2.841 29 I HA 0.742 4.980 4.170 0.113 0.000 0.298 29 I C -1.229 174.774 176.117 -0.189 0.000 1.304 29 I CA -1.283 59.826 61.300 -0.318 0.000 1.019 29 I CB 2.236 39.996 38.000 -0.401 0.000 1.282 29 I HN -0.034 nan 8.210 nan 0.000 0.432 30 V N 2.850 122.651 119.914 -0.189 0.000 2.567 30 V HA 0.740 4.928 4.120 0.113 0.000 0.298 30 V C 0.228 176.260 176.094 -0.103 0.000 1.047 30 V CA -0.352 61.876 62.300 -0.121 0.000 0.880 30 V CB 1.757 33.523 31.823 -0.094 0.000 1.009 30 V HN 1.035 nan 8.190 nan 0.000 0.429 31 G N 2.823 111.589 108.800 -0.057 0.000 2.372 31 G HA2 0.640 4.668 3.960 0.113 0.000 0.323 31 G HA3 0.640 4.668 3.960 0.113 0.000 0.323 31 G C -0.733 174.184 174.900 0.029 0.000 1.152 31 G CA -0.728 44.352 45.100 -0.034 0.000 0.906 31 G HN 0.566 nan 8.290 nan 0.000 0.460 32 R N 2.505 123.013 120.500 0.014 0.000 2.410 32 R HA 0.459 4.867 4.340 0.113 0.000 0.288 32 R C -2.388 173.948 176.300 0.060 0.000 1.051 32 R CA -1.804 54.321 56.100 0.042 0.000 1.021 32 R CB 0.592 30.903 30.300 0.018 0.000 1.032 32 R HN 0.240 nan 8.270 nan 0.000 0.481 33 P HA 0.059 nan 4.420 nan 0.000 0.267 33 P C -1.027 176.298 177.300 0.042 0.000 1.200 33 P CA 0.315 63.467 63.100 0.087 0.000 0.772 33 P CB 0.590 32.376 31.700 0.143 0.000 0.855 34 R N 1.621 122.131 120.500 0.016 0.000 2.962 34 R HA 0.656 5.064 4.340 0.113 0.000 0.256 34 R C -0.410 175.929 176.300 0.066 0.000 1.199 34 R CA -0.579 55.534 56.100 0.021 0.000 1.012 34 R CB 1.023 31.314 30.300 -0.015 0.000 1.289 34 R HN 0.378 nan 8.270 nan 0.000 0.462 35 H N -1.858 117.212 119.070 0.000 0.000 1.796 35 H HA -0.033 4.591 4.556 0.113 0.000 0.115 35 H C -0.422 174.905 175.328 -0.001 0.000 0.906 35 H CA 1.033 57.079 56.048 -0.003 0.000 0.412 35 H CB -0.104 29.656 29.762 -0.003 0.000 0.314 35 H HN 0.684 nan 8.280 nan 0.000 0.208 36 Q N -0.265 119.627 119.800 0.153 0.000 0.567 36 Q HA -0.005 4.403 4.340 0.113 0.000 0.319 36 Q C 1.390 177.408 176.000 0.031 0.000 1.079 36 Q CA 3.840 59.690 55.803 0.078 0.000 0.350 36 Q CB -1.416 27.361 28.738 0.066 0.000 5.449 36 Q HN 1.435 nan 8.270 nan 0.000 0.341 37 G N -1.886 106.917 108.800 0.005 0.000 3.586 37 G HA2 -0.072 3.956 3.960 0.113 0.000 0.212 37 G HA3 -0.072 3.956 3.960 0.113 0.000 0.212 37 G C 0.210 175.100 174.900 -0.017 0.000 1.411 37 G CA 0.819 45.902 45.100 -0.028 0.000 0.898 37 G HN 1.959 nan 8.290 nan 0.000 0.575 38 V N 0.474 120.381 119.914 -0.012 0.000 3.360 38 V HA 0.123 4.311 4.120 0.113 0.000 0.481 38 V C 0.300 176.385 176.094 -0.016 0.000 0.682 38 V CA 2.537 64.834 62.300 -0.006 0.000 2.023 38 V CB -1.346 30.476 31.823 -0.001 0.000 2.472 38 V HN 2.086 nan 8.190 nan 0.000 0.501 39 M N 3.302 122.895 119.600 -0.012 0.000 3.244 39 M HA 0.659 5.207 4.480 0.113 0.000 0.493 39 M C 0.500 176.796 176.300 -0.006 0.000 2.062 39 M CA -0.229 55.060 55.300 -0.018 0.000 0.720 39 M CB 1.124 33.703 32.600 -0.035 0.000 3.556 39 M HN 0.087 nan 8.290 nan 0.000 0.459 40 V N 0.336 120.248 119.914 -0.004 0.000 2.323 40 V HA 0.342 4.530 4.120 0.113 0.000 0.244 40 V C 1.232 177.332 176.094 0.009 0.000 1.041 40 V CA 2.146 64.448 62.300 0.002 0.000 1.025 40 V CB -0.632 31.193 31.823 0.003 0.000 0.656 40 V HN 1.046 nan 8.190 nan 0.000 0.451 41 G N -2.583 106.226 108.800 0.015 0.000 2.513 41 G HA2 0.285 4.313 3.960 0.113 0.000 0.182 41 G HA3 0.285 4.313 3.960 0.113 0.000 0.182 41 G C -0.190 174.731 174.900 0.035 0.000 1.190 41 G CA 0.419 45.533 45.100 0.023 0.000 0.987 41 G HN -0.034 nan 8.290 nan 0.000 0.479 42 M N -2.006 117.618 119.600 0.040 0.000 1.594 42 M HA 0.395 4.943 4.480 0.113 0.000 0.171 42 M C 1.562 177.897 176.300 0.057 0.000 1.351 42 M CA 2.255 57.589 55.300 0.057 0.000 0.771 42 M CB 0.043 32.684 32.600 0.069 0.000 1.612 42 M HN 2.399 nan 8.290 nan 0.000 0.613 43 G N 1.313 110.140 108.800 0.045 0.000 4.492 43 G HA2 -0.233 3.795 3.960 0.113 0.000 0.265 43 G HA3 -0.233 3.795 3.960 0.113 0.000 0.265 43 G C -0.312 174.604 174.900 0.026 0.000 1.702 43 G CA 0.348 45.468 45.100 0.034 0.000 1.266 43 G HN 0.625 nan 8.290 nan 0.000 0.643 44 Q N 1.665 121.488 119.800 0.039 0.000 2.271 44 Q HA 0.607 5.015 4.340 0.113 0.000 0.258 44 Q C -0.260 175.682 176.000 -0.097 0.000 0.936 44 Q CA -0.257 55.544 55.803 -0.005 0.000 0.909 44 Q CB 0.710 29.461 28.738 0.021 0.000 1.253 44 Q HN 0.538 nan 8.270 nan 0.000 0.440 45 K N 3.274 123.559 120.400 -0.192 0.000 6.281 45 K HA -0.143 4.245 4.320 0.113 0.000 0.629 45 K C -0.414 175.969 176.600 -0.362 0.000 1.517 45 K CA 0.916 56.971 56.287 -0.387 0.000 1.607 45 K CB -0.933 31.106 32.500 -0.768 0.000 1.837 45 K HN 1.071 nan 8.250 nan 0.000 0.354 46 D N 0.021 120.325 120.400 -0.160 0.000 2.350 46 D HA -0.083 4.625 4.640 0.113 0.000 0.216 46 D C -0.418 175.859 176.300 -0.039 0.000 0.968 46 D CA 0.496 54.459 54.000 -0.062 0.000 0.894 46 D CB 0.319 41.105 40.800 -0.024 0.000 0.909 46 D HN 0.247 nan 8.370 nan 0.000 0.520 47 S N -0.628 115.011 115.700 -0.103 0.000 2.653 47 S HA 0.270 4.808 4.470 0.113 0.000 0.268 47 S C -1.287 173.248 174.600 -0.109 0.000 1.153 47 S CA -0.835 57.346 58.200 -0.031 0.000 1.036 47 S CB 0.612 63.810 63.200 -0.004 0.000 1.103 47 S HN 0.114 nan 8.310 nan 0.000 0.466 48 Y N 1.473 121.739 120.300 -0.056 0.000 2.308 48 Y HA 0.697 5.315 4.550 0.113 0.000 0.329 48 Y C 0.437 176.246 175.900 -0.151 0.000 1.111 48 Y CA -0.687 57.360 58.100 -0.088 0.000 1.179 48 Y CB 1.177 39.593 38.460 -0.074 0.000 1.201 48 Y HN 0.483 nan 8.280 nan 0.000 0.483 49 V N 2.383 122.222 119.914 -0.126 0.000 3.087 49 V HA 0.862 5.050 4.120 0.113 0.000 0.306 49 V C 0.029 175.682 176.094 -0.735 0.000 1.187 49 V CA 0.161 62.258 62.300 -0.337 0.000 0.999 49 V CB 1.465 33.121 31.823 -0.277 0.000 1.049 49 V HN 1.131 nan 8.190 nan 0.000 0.431 50 G N 4.816 113.330 108.800 -0.477 0.000 2.562 50 G HA2 -0.264 3.764 3.960 0.113 0.000 0.250 50 G HA3 -0.264 3.764 3.960 0.113 0.000 0.250 50 G C 0.157 175.008 174.900 -0.082 0.000 1.269 50 G CA 0.804 45.759 45.100 -0.242 0.000 0.919 50 G HN 1.060 nan 8.290 nan 0.000 0.574 51 D N 0.192 120.597 120.400 0.008 0.000 2.265 51 D HA 0.039 4.747 4.640 0.113 0.000 0.208 51 D C 2.062 178.351 176.300 -0.017 0.000 0.977 51 D CA 1.506 55.515 54.000 0.015 0.000 0.871 51 D CB -0.024 40.800 40.800 0.039 0.000 0.925 51 D HN 0.622 nan 8.370 nan 0.000 0.485 52 E N 0.485 120.667 120.200 -0.030 0.000 2.070 52 E HA -0.265 4.153 4.350 0.113 0.000 0.197 52 E C 1.995 178.569 176.600 -0.043 0.000 1.004 52 E CA 1.289 57.681 56.400 -0.013 0.000 0.805 52 E CB -0.068 29.656 29.700 0.041 0.000 0.744 52 E HN 0.276 nan 8.360 nan 0.000 0.451 53 A N 0.756 123.538 122.820 -0.064 0.000 1.930 53 A HA -0.194 4.194 4.320 0.113 0.000 0.217 53 A C 2.181 179.717 177.584 -0.078 0.000 1.175 53 A CA 1.303 53.294 52.037 -0.075 0.000 0.627 53 A CB -0.454 18.490 19.000 -0.092 0.000 0.815 53 A HN 0.307 nan 8.150 nan 0.000 0.443 54 Q N -0.172 119.595 119.800 -0.055 0.000 2.079 54 Q HA -0.112 4.296 4.340 0.113 0.000 0.200 54 Q C 2.375 178.354 176.000 -0.034 0.000 0.974 54 Q CA 1.698 57.481 55.803 -0.033 0.000 0.840 54 Q CB -0.199 28.540 28.738 0.002 0.000 0.898 54 Q HN 0.619 nan 8.270 nan 0.000 0.430 55 S N 0.398 116.074 115.700 -0.039 0.000 2.368 55 S HA -0.102 4.436 4.470 0.113 0.000 0.225 55 S C 1.786 176.341 174.600 -0.074 0.000 1.030 55 S CA 0.882 59.054 58.200 -0.047 0.000 0.999 55 S CB 0.074 63.249 63.200 -0.041 0.000 0.844 55 S HN 0.235 nan 8.310 nan 0.000 0.459 56 K N 1.014 121.349 120.400 -0.108 0.000 1.965 56 K HA -0.096 4.292 4.320 0.113 0.000 0.214 56 K C 1.754 178.276 176.600 -0.129 0.000 1.046 56 K CA 1.278 57.470 56.287 -0.159 0.000 0.944 56 K CB -0.732 31.614 32.500 -0.256 0.000 0.726 56 K HN 0.394 nan 8.250 nan 0.000 0.441 57 R N -0.922 119.511 120.500 -0.111 0.000 1.789 57 R HA -0.244 4.164 4.340 0.113 0.000 0.113 57 R C 0.945 177.189 176.300 -0.094 0.000 0.946 57 R CA 2.314 58.362 56.100 -0.086 0.000 1.115 57 R CB -1.957 28.308 30.300 -0.058 0.000 0.510 57 R HN 0.424 nan 8.270 nan 0.000 0.457 58 G N 0.545 109.289 108.800 -0.093 0.000 3.343 58 G HA2 0.453 4.481 3.960 0.113 0.000 0.264 58 G HA3 0.453 4.481 3.960 0.113 0.000 0.264 58 G C 0.672 175.487 174.900 -0.142 0.000 0.884 58 G CA 0.238 45.276 45.100 -0.103 0.000 1.916 58 G HN 0.575 nan 8.290 nan 0.000 0.618 59 I N -0.777 119.696 120.570 -0.161 0.000 4.471 59 I HA 0.147 4.385 4.170 0.113 0.000 0.397 59 I C -1.461 174.564 176.117 -0.153 0.000 0.751 59 I CA 0.001 61.188 61.300 -0.188 0.000 1.418 59 I CB 0.179 38.070 38.000 -0.181 0.000 3.184 59 I HN 0.120 nan 8.210 nan 0.000 0.936 60 L N 0.952 122.098 121.223 -0.128 0.000 2.401 60 L HA 0.488 4.896 4.340 0.113 0.000 0.266 60 L C 0.051 176.881 176.870 -0.067 0.000 0.991 60 L CA -0.227 54.563 54.840 -0.083 0.000 0.818 60 L CB 1.830 43.838 42.059 -0.086 0.000 1.321 60 L HN -0.147 nan 8.230 nan 0.000 0.413 61 T N 4.006 118.534 114.554 -0.044 0.000 2.961 61 T HA 0.280 4.698 4.350 0.113 0.000 0.270 61 T C 0.165 174.831 174.700 -0.056 0.000 0.926 61 T CA -0.296 61.779 62.100 -0.042 0.000 1.112 61 T CB -0.694 68.158 68.868 -0.025 0.000 0.926 61 T HN 0.095 nan 8.240 nan 0.000 0.612 62 L N 3.644 124.821 121.223 -0.077 0.000 2.439 62 L HA 0.454 4.862 4.340 0.113 0.000 0.269 62 L C 0.410 177.198 176.870 -0.137 0.000 1.179 62 L CA 0.473 55.239 54.840 -0.124 0.000 0.828 62 L CB 0.366 42.338 42.059 -0.144 0.000 1.106 62 L HN 0.466 nan 8.230 nan 0.000 0.467 63 K N 1.465 121.741 120.400 -0.207 0.000 2.512 63 K HA 0.402 4.790 4.320 0.113 0.000 0.263 63 K C -1.653 174.737 176.600 -0.351 0.000 0.966 63 K CA -0.761 55.423 56.287 -0.171 0.000 0.851 63 K CB 1.296 33.738 32.500 -0.096 0.000 1.395 63 K HN 0.270 nan 8.250 nan 0.000 0.440 64 Y N 2.461 122.724 120.300 -0.062 0.000 2.425 64 Y HA 0.223 4.841 4.550 0.113 0.000 0.347 64 Y C -1.790 174.044 175.900 -0.109 0.000 0.976 64 Y CA -1.768 56.285 58.100 -0.079 0.000 1.190 64 Y CB 1.508 39.932 38.460 -0.061 0.000 1.136 64 Y HN 0.595 nan 8.280 nan 0.000 0.517 65 P HA -0.057 nan 4.420 nan 0.000 0.225 65 P C -0.505 176.691 177.300 -0.174 0.000 1.148 65 P CA 1.455 64.450 63.100 -0.175 0.000 0.779 65 P CB 0.385 31.933 31.700 -0.254 0.000 0.780 66 I N -1.678 118.850 120.570 -0.070 0.000 2.828 66 I HA 0.422 4.660 4.170 0.113 0.000 0.302 66 I C -0.211 175.909 176.117 0.006 0.000 1.101 66 I CA -0.951 60.308 61.300 -0.069 0.000 1.031 66 I CB 2.994 40.948 38.000 -0.077 0.000 1.231 66 I HN -0.306 nan 8.210 nan 0.000 0.427 67 E N 3.222 123.434 120.200 0.021 0.000 2.311 67 E HA 0.277 4.695 4.350 0.113 0.000 0.281 67 E C -1.145 175.565 176.600 0.183 0.000 0.905 67 E CA -0.535 55.913 56.400 0.081 0.000 0.778 67 E CB 0.868 30.591 29.700 0.038 0.000 1.240 67 E HN 0.778 nan 8.360 nan 0.000 0.410 68 H N 2.004 121.070 119.070 -0.007 0.000 2.958 68 H HA -0.202 4.420 4.556 0.111 0.000 0.274 68 H C 0.804 176.176 175.328 0.073 0.000 1.184 68 H CA 1.854 57.915 56.048 0.021 0.000 1.143 68 H CB -1.557 28.210 29.762 0.009 0.000 1.297 68 H HN 0.955 nan 8.280 nan 0.000 0.356 69 G N -0.772 108.099 108.800 0.118 0.000 2.153 69 G HA2 -0.305 3.723 3.960 0.113 0.000 0.252 69 G HA3 -0.305 3.723 3.960 0.113 0.000 0.252 69 G C 0.215 175.163 174.900 0.081 0.000 0.994 69 G CA 0.281 45.434 45.100 0.088 0.000 0.698 69 G HN 0.569 nan 8.290 nan 0.000 0.521 70 I N 0.764 121.380 120.570 0.077 0.000 2.378 70 I HA 0.367 4.605 4.170 0.113 0.000 0.291 70 I C 0.647 176.745 176.117 -0.032 0.000 0.992 70 I CA -1.270 60.060 61.300 0.050 0.000 1.154 70 I CB 1.994 40.034 38.000 0.068 0.000 1.315 70 I HN -0.137 nan 8.210 nan 0.000 0.448 71 V N 5.851 125.708 119.914 -0.095 0.000 2.479 71 V HA -0.004 4.184 4.120 0.113 0.000 0.281 71 V C 1.174 177.106 176.094 -0.270 0.000 1.031 71 V CA 0.379 62.490 62.300 -0.316 0.000 1.038 71 V CB 0.741 32.154 31.823 -0.684 0.000 0.981 71 V HN 0.880 nan 8.190 nan 0.000 0.478 72 T N 3.436 117.842 114.554 -0.247 0.000 3.043 72 T HA 0.032 4.450 4.350 0.113 0.000 0.263 72 T C 0.755 175.346 174.700 -0.181 0.000 1.094 72 T CA 0.660 62.667 62.100 -0.155 0.000 1.127 72 T CB -0.148 68.662 68.868 -0.097 0.000 0.905 72 T HN 0.666 nan 8.240 nan 0.000 0.490 73 N N -1.443 117.065 118.700 -0.321 0.000 2.504 73 N HA 0.110 4.918 4.740 0.113 0.000 0.268 73 N C -1.376 173.870 175.510 -0.441 0.000 1.184 73 N CA -0.526 52.384 53.050 -0.233 0.000 0.875 73 N CB 1.011 39.419 38.487 -0.132 0.000 1.630 73 N HN 0.031 nan 8.380 nan 0.000 0.486 74 W N 0.885 122.180 121.300 -0.010 0.000 2.762 74 W HA 0.190 4.917 4.660 0.111 0.000 0.265 74 W C 1.286 177.801 176.519 -0.007 0.000 1.263 74 W CA 0.125 57.465 57.345 -0.008 0.000 1.411 74 W CB 0.469 29.948 29.460 0.032 0.000 1.065 74 W HN 0.575 nan 8.180 nan 0.000 0.609 75 D N 0.700 121.195 120.400 0.159 0.000 2.084 75 D HA -0.209 4.499 4.640 0.113 0.000 0.194 75 D C 1.720 178.055 176.300 0.057 0.000 0.990 75 D CA 2.139 56.207 54.000 0.112 0.000 0.826 75 D CB -0.719 40.125 40.800 0.073 0.000 0.971 75 D HN 0.180 nan 8.370 nan 0.000 0.453 76 D N 0.276 120.668 120.400 -0.014 0.000 2.104 76 D HA -0.213 4.495 4.640 0.113 0.000 0.194 76 D C 1.911 178.153 176.300 -0.096 0.000 0.994 76 D CA 0.899 54.864 54.000 -0.058 0.000 0.830 76 D CB -0.576 40.163 40.800 -0.101 0.000 0.959 76 D HN 0.074 nan 8.370 nan 0.000 0.452 77 M N 0.528 120.015 119.600 -0.189 0.000 2.108 77 M HA -0.158 4.390 4.480 0.113 0.000 0.261 77 M C 2.101 178.236 176.300 -0.275 0.000 1.066 77 M CA 1.604 56.690 55.300 -0.357 0.000 1.107 77 M CB -0.697 31.536 32.600 -0.612 0.000 1.356 77 M HN 0.256 nan 8.290 nan 0.000 0.406 78 E N 0.244 120.495 120.200 0.085 0.000 2.097 78 E HA -0.251 4.167 4.350 0.113 0.000 0.196 78 E C 1.722 178.596 176.600 0.457 0.000 1.000 78 E CA 1.573 58.228 56.400 0.425 0.000 0.804 78 E CB -0.031 29.899 29.700 0.383 0.000 0.740 78 E HN 0.551 nan 8.360 nan 0.000 0.454 79 K N 0.063 120.616 120.400 0.254 0.000 2.283 79 K HA -0.054 4.334 4.320 0.113 0.000 0.202 79 K C 2.222 178.911 176.600 0.149 0.000 1.048 79 K CA 0.794 57.232 56.287 0.253 0.000 0.948 79 K CB -0.035 32.562 32.500 0.160 0.000 0.742 79 K HN 0.264 nan 8.250 nan 0.000 0.458 80 I N -0.003 120.566 120.570 -0.002 0.000 2.179 80 I HA -0.270 3.968 4.170 0.113 0.000 0.242 80 I C 2.093 178.212 176.117 0.003 0.000 1.088 80 I CA 1.215 62.505 61.300 -0.017 0.000 1.357 80 I CB -0.384 37.479 38.000 -0.229 0.000 1.051 80 I HN 0.279 nan 8.210 nan 0.000 0.409 81 W N 0.646 121.897 121.300 -0.081 0.000 2.381 81 W HA -0.195 4.532 4.660 0.111 0.000 0.301 81 W C 2.757 178.756 176.519 -0.867 0.000 1.205 81 W CA 1.393 58.387 57.345 -0.585 0.000 1.285 81 W CB -1.416 27.734 29.460 -0.517 0.000 1.133 81 W HN 0.314 nan 8.180 nan 0.000 0.521 82 H N -0.848 118.125 119.070 -0.163 0.000 2.352 82 H HA -0.203 4.421 4.556 0.113 0.000 0.299 82 H C 2.155 177.557 175.328 0.123 0.000 1.097 82 H CA 2.551 58.658 56.048 0.100 0.000 1.311 82 H CB -0.699 29.307 29.762 0.405 0.000 1.377 82 H HN 0.094 nan 8.280 nan 0.000 0.504 83 H N -0.431 118.586 119.070 -0.089 0.000 2.267 83 H HA -0.121 4.503 4.556 0.113 0.000 0.297 83 H C 2.104 177.279 175.328 -0.256 0.000 1.080 83 H CA 2.618 58.542 56.048 -0.206 0.000 1.278 83 H CB -0.558 29.087 29.762 -0.195 0.000 1.365 83 H HN 0.369 nan 8.280 nan 0.000 0.489 84 T N 0.687 115.074 114.554 -0.279 0.000 2.649 84 T HA -0.217 4.201 4.350 0.113 0.000 0.268 84 T C 1.550 176.062 174.700 -0.314 0.000 1.036 84 T CA 1.832 63.736 62.100 -0.327 0.000 1.157 84 T CB -0.463 68.237 68.868 -0.279 0.000 0.861 84 T HN 0.150 nan 8.240 nan 0.000 0.445 85 F N 0.153 120.018 119.950 -0.141 0.000 2.044 85 F HA 0.179 4.773 4.527 0.113 0.000 0.287 85 F C 1.941 177.600 175.800 -0.235 0.000 1.155 85 F CA 0.153 57.995 58.000 -0.263 0.000 1.152 85 F CB -1.347 37.450 39.000 -0.338 0.000 1.013 85 F HN 0.175 nan 8.300 nan 0.000 0.478 86 Y N 0.061 120.374 120.300 0.021 0.000 2.462 86 Y HA 0.123 4.741 4.550 0.113 0.000 0.293 86 Y C 0.985 176.780 175.900 -0.174 0.000 1.195 86 Y CA 0.042 58.113 58.100 -0.049 0.000 1.276 86 Y CB -0.822 37.639 38.460 0.002 0.000 1.082 86 Y HN 0.239 nan 8.280 nan 0.000 0.514 87 N N -1.285 117.311 118.700 -0.173 0.000 3.013 87 N HA -0.040 4.768 4.740 0.113 0.000 0.250 87 N C 1.342 176.612 175.510 -0.400 0.000 0.997 87 N CA -0.064 52.793 53.050 -0.322 0.000 1.052 87 N CB 0.207 38.365 38.487 -0.549 0.000 1.663 87 N HN -0.023 nan 8.380 nan 0.000 0.641 88 E N 1.555 121.401 120.200 -0.590 0.000 2.001 88 E HA -0.029 4.389 4.350 0.113 0.000 0.193 88 E C 1.772 178.228 176.600 -0.240 0.000 0.994 88 E CA 1.061 57.178 56.400 -0.472 0.000 0.815 88 E CB -0.262 29.086 29.700 -0.588 0.000 0.770 88 E HN 0.298 nan 8.360 nan 0.000 0.453 89 L N 0.206 121.317 121.223 -0.187 0.000 2.558 89 L HA 0.148 4.556 4.340 0.113 0.000 0.225 89 L C 0.543 177.373 176.870 -0.066 0.000 1.128 89 L CA 0.074 54.853 54.840 -0.101 0.000 0.868 89 L CB -0.084 41.875 42.059 -0.167 0.000 1.006 89 L HN 0.113 nan 8.230 nan 0.000 0.454 90 R N -0.666 119.777 120.500 -0.094 0.000 3.875 90 R HA -0.148 4.260 4.340 0.113 0.000 0.321 90 R C 0.031 176.284 176.300 -0.079 0.000 1.196 90 R CA 0.804 56.869 56.100 -0.058 0.000 0.868 90 R CB -2.588 27.696 30.300 -0.026 0.000 1.333 90 R HN 0.378 nan 8.270 nan 0.000 0.522 91 V N -3.001 116.820 119.914 -0.155 0.000 3.096 91 V HA 0.904 5.092 4.120 0.113 0.000 0.319 91 V C 0.376 176.166 176.094 -0.506 0.000 1.082 91 V CA -0.392 61.765 62.300 -0.238 0.000 1.022 91 V CB 2.078 33.692 31.823 -0.349 0.000 1.103 91 V HN 0.185 nan 8.190 nan 0.000 0.455 92 A N 2.621 125.226 122.820 -0.360 0.000 2.285 92 A HA 0.748 5.136 4.320 0.113 0.000 0.310 92 A C -1.445 175.973 177.584 -0.277 0.000 1.266 92 A CA -1.672 50.083 52.037 -0.470 0.000 0.832 92 A CB 1.086 19.989 19.000 -0.161 0.000 1.163 92 A HN 0.771 nan 8.150 nan 0.000 0.499 93 P HA -0.137 nan 4.420 nan 0.000 0.231 93 P C 0.356 177.497 177.300 -0.264 0.000 1.158 93 P CA 1.030 63.801 63.100 -0.547 0.000 0.763 93 P CB 0.359 31.367 31.700 -1.152 0.000 0.805 94 E N 0.384 120.490 120.200 -0.156 0.000 2.268 94 E HA -0.149 4.269 4.350 0.113 0.000 0.195 94 E C 2.038 178.572 176.600 -0.110 0.000 0.995 94 E CA 0.859 57.206 56.400 -0.088 0.000 0.836 94 E CB -0.577 29.105 29.700 -0.030 0.000 0.763 94 E HN 0.490 nan 8.360 nan 0.000 0.491 95 E N 0.003 120.107 120.200 -0.159 0.000 2.127 95 E HA -0.041 4.377 4.350 0.113 0.000 0.191 95 E C 0.042 176.427 176.600 -0.359 0.000 0.964 95 E CA 0.203 56.439 56.400 -0.273 0.000 0.832 95 E CB 0.316 29.790 29.700 -0.375 0.000 0.790 95 E HN 0.272 nan 8.360 nan 0.000 0.465 96 H N 1.766 120.764 119.070 -0.120 0.000 2.641 96 H HA 0.295 4.919 4.556 0.113 0.000 0.295 96 H C -2.352 172.864 175.328 -0.186 0.000 1.070 96 H CA -2.284 53.706 56.048 -0.096 0.000 1.257 96 H CB 1.062 30.781 29.762 -0.072 0.000 1.393 96 H HN 0.157 nan 8.280 nan 0.000 0.464 97 P HA -0.053 nan 4.420 nan 0.000 0.268 97 P C -0.116 177.053 177.300 -0.219 0.000 1.208 97 P CA -0.004 62.924 63.100 -0.287 0.000 0.777 97 P CB 1.108 32.509 31.700 -0.498 0.000 0.875 98 V N 3.971 123.716 119.914 -0.281 0.000 2.864 98 V HA 0.597 4.785 4.120 0.113 0.000 0.314 98 V C -1.008 175.038 176.094 -0.081 0.000 1.073 98 V CA -1.085 61.121 62.300 -0.155 0.000 0.956 98 V CB 1.794 33.500 31.823 -0.195 0.000 1.023 98 V HN 0.328 nan 8.190 nan 0.000 0.435 99 L N 5.461 126.688 121.223 0.006 0.000 2.365 99 L HA 0.697 5.105 4.340 0.113 0.000 0.273 99 L C -1.402 175.479 176.870 0.019 0.000 1.000 99 L CA -0.412 54.465 54.840 0.063 0.000 0.819 99 L CB 1.641 43.759 42.059 0.098 0.000 1.284 99 L HN 0.627 nan 8.230 nan 0.000 0.418 100 L N 3.137 124.371 121.223 0.019 0.000 2.371 100 L HA 0.664 5.072 4.340 0.113 0.000 0.262 100 L C -0.652 176.252 176.870 0.056 0.000 1.006 100 L CA -0.546 54.324 54.840 0.049 0.000 0.818 100 L CB 2.504 44.581 42.059 0.030 0.000 1.354 100 L HN 0.476 nan 8.230 nan 0.000 0.415 101 T N 1.121 115.733 114.554 0.096 0.000 2.921 101 T HA 0.424 4.842 4.350 0.113 0.000 0.297 101 T C -0.957 173.797 174.700 0.090 0.000 1.013 101 T CA -0.519 61.626 62.100 0.074 0.000 0.990 101 T CB 1.211 70.121 68.868 0.071 0.000 1.023 101 T HN 0.783 nan 8.240 nan 0.000 0.447 102 E N 2.965 123.203 120.200 0.064 0.000 2.447 102 E HA 0.837 5.255 4.350 0.113 0.000 0.251 102 E C -0.433 176.175 176.600 0.014 0.000 0.910 102 E CA -1.256 55.183 56.400 0.065 0.000 0.841 102 E CB 1.252 31.000 29.700 0.081 0.000 1.403 102 E HN 0.584 nan 8.360 nan 0.000 0.400 103 A N 0.501 123.318 122.820 -0.005 0.000 2.351 103 A HA 0.402 4.790 4.320 0.113 0.000 0.257 103 A C -2.267 175.189 177.584 -0.213 0.000 1.087 103 A CA -1.494 50.476 52.037 -0.111 0.000 0.798 103 A CB -0.283 18.686 19.000 -0.053 0.000 1.033 103 A HN 0.388 nan 8.150 nan 0.000 0.488 104 P HA 0.303 nan 4.420 nan 0.000 0.263 104 P C -0.411 176.706 177.300 -0.304 0.000 1.247 104 P CA 0.496 63.352 63.100 -0.406 0.000 0.876 104 P CB -0.139 31.255 31.700 -0.511 0.000 0.928 105 L N 0.666 121.843 121.223 -0.077 0.000 3.600 105 L HA -0.212 4.196 4.340 0.113 0.000 0.424 105 L C 0.637 177.540 176.870 0.054 0.000 1.260 105 L CA -0.118 54.737 54.840 0.026 0.000 0.883 105 L CB -1.542 40.565 42.059 0.081 0.000 1.895 105 L HN 0.515 nan 8.230 nan 0.000 0.827 106 N N 2.153 120.870 118.700 0.027 0.000 2.411 106 N HA 0.106 4.914 4.740 0.113 0.000 0.261 106 N C -2.142 173.423 175.510 0.092 0.000 1.248 106 N CA -0.829 52.263 53.050 0.071 0.000 0.885 106 N CB 0.823 39.353 38.487 0.071 0.000 1.062 106 N HN 0.002 nan 8.380 nan 0.000 0.471 107 P HA -0.013 nan 4.420 nan 0.000 0.261 107 P C 0.634 178.001 177.300 0.112 0.000 1.183 107 P CA 0.068 63.231 63.100 0.105 0.000 0.761 107 P CB 0.495 32.261 31.700 0.110 0.000 0.785 108 K N 3.571 124.024 120.400 0.090 0.000 2.017 108 K HA -0.343 4.045 4.320 0.113 0.000 0.229 108 K C 1.816 178.468 176.600 0.086 0.000 1.004 108 K CA 2.447 58.782 56.287 0.080 0.000 0.991 108 K CB -1.245 31.294 32.500 0.065 0.000 0.773 108 K HN 0.512 nan 8.250 nan 0.000 0.453 109 A N 1.384 124.256 122.820 0.087 0.000 2.186 109 A HA -0.187 4.201 4.320 0.113 0.000 0.219 109 A C 1.534 179.181 177.584 0.106 0.000 1.159 109 A CA 1.928 54.012 52.037 0.079 0.000 0.680 109 A CB -0.528 18.520 19.000 0.079 0.000 0.787 109 A HN 0.392 nan 8.150 nan 0.000 0.467 110 N N -0.245 118.572 118.700 0.196 0.000 2.333 110 N HA -0.026 4.782 4.740 0.113 0.000 0.178 110 N C 1.699 177.384 175.510 0.292 0.000 1.018 110 N CA 1.113 54.392 53.050 0.382 0.000 0.882 110 N CB -0.328 38.403 38.487 0.406 0.000 0.984 110 N HN 0.568 nan 8.380 nan 0.000 0.434 111 R N 1.035 121.641 120.500 0.176 0.000 2.066 111 R HA -0.023 4.385 4.340 0.113 0.000 0.232 111 R C 1.790 178.127 176.300 0.060 0.000 1.131 111 R CA 1.305 57.480 56.100 0.126 0.000 0.955 111 R CB -0.257 30.096 30.300 0.089 0.000 0.851 111 R HN 0.383 nan 8.270 nan 0.000 0.432 112 E N 0.724 120.945 120.200 0.037 0.000 2.047 112 E HA -0.182 4.236 4.350 0.113 0.000 0.191 112 E C 1.935 178.501 176.600 -0.057 0.000 0.987 112 E CA 0.952 57.365 56.400 0.022 0.000 0.799 112 E CB 0.001 29.718 29.700 0.029 0.000 0.752 112 E HN 0.023 nan 8.360 nan 0.000 0.449 113 K N 1.474 121.762 120.400 -0.187 0.000 2.063 113 K HA -0.178 4.210 4.320 0.113 0.000 0.208 113 K C 2.078 178.335 176.600 -0.572 0.000 1.048 113 K CA 1.502 57.520 56.287 -0.448 0.000 0.928 113 K CB -0.324 31.697 32.500 -0.798 0.000 0.713 113 K HN 0.126 nan 8.250 nan 0.000 0.442 114 M N -0.059 119.207 119.600 -0.558 0.000 2.103 114 M HA -0.272 4.276 4.480 0.113 0.000 0.255 114 M C 1.337 177.574 176.300 -0.104 0.000 1.074 114 M CA 2.494 57.737 55.300 -0.094 0.000 1.090 114 M CB -0.418 32.349 32.600 0.278 0.000 1.325 114 M HN 0.226 nan 8.290 nan 0.000 0.403 115 T N -0.145 114.330 114.554 -0.133 0.000 2.851 115 T HA -0.175 4.243 4.350 0.113 0.000 0.262 115 T C 1.594 176.146 174.700 -0.247 0.000 1.043 115 T CA 1.475 63.446 62.100 -0.215 0.000 1.140 115 T CB -0.317 68.523 68.868 -0.047 0.000 0.872 115 T HN 0.576 nan 8.240 nan 0.000 0.446 116 Q N 0.786 120.538 119.800 -0.080 0.000 2.029 116 Q HA -0.181 4.227 4.340 0.113 0.000 0.209 116 Q C 2.249 178.167 176.000 -0.135 0.000 0.999 116 Q CA 1.878 57.651 55.803 -0.050 0.000 0.857 116 Q CB -0.440 28.337 28.738 0.066 0.000 0.926 116 Q HN 0.518 nan 8.270 nan 0.000 0.415 117 I N 0.201 120.717 120.570 -0.091 0.000 2.163 117 I HA -0.321 3.917 4.170 0.113 0.000 0.243 117 I C 2.404 178.505 176.117 -0.027 0.000 1.085 117 I CA 1.081 62.372 61.300 -0.016 0.000 1.347 117 I CB -0.307 37.827 38.000 0.224 0.000 1.044 117 I HN 0.412 nan 8.210 nan 0.000 0.408 118 M N -0.721 118.811 119.600 -0.113 0.000 2.296 118 M HA -0.151 4.397 4.480 0.113 0.000 0.265 118 M C 2.023 178.141 176.300 -0.303 0.000 1.064 118 M CA 1.753 56.921 55.300 -0.219 0.000 1.109 118 M CB -0.927 31.323 32.600 -0.583 0.000 1.396 118 M HN 0.165 nan 8.290 nan 0.000 0.430 119 F N -0.022 119.710 119.950 -0.365 0.000 2.656 119 F HA 0.089 4.684 4.527 0.112 0.000 0.291 119 F C 2.132 177.716 175.800 -0.360 0.000 1.122 119 F CA 0.545 58.248 58.000 -0.496 0.000 1.427 119 F CB -0.031 38.352 39.000 -1.029 0.000 1.125 119 F HN 0.221 nan 8.300 nan 0.000 0.583 120 E N -1.420 118.722 120.200 -0.096 0.000 2.288 120 E HA 0.004 4.422 4.350 0.113 0.000 0.200 120 E C 1.931 178.483 176.600 -0.079 0.000 0.880 120 E CA 0.849 57.226 56.400 -0.038 0.000 0.971 120 E CB 0.067 29.781 29.700 0.022 0.000 0.954 120 E HN 0.051 nan 8.360 nan 0.000 0.489 121 T N 0.829 115.283 114.554 -0.167 0.000 2.701 121 T HA -0.067 4.351 4.350 0.113 0.000 0.263 121 T C 0.889 175.380 174.700 -0.349 0.000 1.040 121 T CA 1.084 62.984 62.100 -0.334 0.000 1.147 121 T CB -0.158 68.397 68.868 -0.521 0.000 0.865 121 T HN 0.012 nan 8.240 nan 0.000 0.426 122 F N 1.294 121.258 119.950 0.024 0.000 2.639 122 F HA 0.377 4.972 4.527 0.113 0.000 0.300 122 F C 0.847 176.593 175.800 -0.090 0.000 1.109 122 F CA -1.719 56.288 58.000 0.010 0.000 1.335 122 F CB -1.479 37.562 39.000 0.068 0.000 1.014 122 F HN 0.060 nan 8.300 nan 0.000 0.537 123 N N 1.970 120.717 118.700 0.077 0.000 2.974 123 N HA -0.207 4.601 4.740 0.113 0.000 0.298 123 N C -0.106 175.427 175.510 0.038 0.000 1.048 123 N CA 0.560 53.649 53.050 0.065 0.000 0.849 123 N CB -0.080 38.431 38.487 0.040 0.000 0.952 123 N HN 0.282 nan 8.380 nan 0.000 0.615 124 T N 1.056 115.619 114.554 0.014 0.000 2.926 124 T HA 0.154 4.572 4.350 0.113 0.000 0.307 124 T C -1.455 173.305 174.700 0.100 0.000 1.059 124 T CA -1.391 60.666 62.100 -0.072 0.000 1.122 124 T CB 1.441 70.114 68.868 -0.325 0.000 0.972 124 T HN 0.122 nan 8.240 nan 0.000 0.545 125 P HA 0.169 nan 4.420 nan 0.000 0.216 125 P C 0.132 177.396 177.300 -0.060 0.000 1.153 125 P CA 0.911 63.983 63.100 -0.047 0.000 0.844 125 P CB 0.186 31.829 31.700 -0.095 0.000 0.787 126 A N -1.127 121.552 122.820 -0.236 0.000 2.610 126 A HA 0.805 5.193 4.320 0.113 0.000 0.291 126 A C -1.466 175.738 177.584 -0.633 0.000 1.086 126 A CA -0.619 51.122 52.037 -0.493 0.000 0.677 126 A CB 0.983 19.189 19.000 -1.323 0.000 1.278 126 A HN 0.006 nan 8.150 nan 0.000 0.414 127 M N 0.109 119.413 119.600 -0.493 0.000 2.365 127 M HA 0.653 5.201 4.480 0.113 0.000 0.287 127 M C -2.277 174.067 176.300 0.074 0.000 1.154 127 M CA -0.472 54.637 55.300 -0.318 0.000 0.941 127 M CB 1.935 34.256 32.600 -0.465 0.000 1.704 127 M HN 0.817 nan 8.290 nan 0.000 0.479 128 Y N 2.594 122.970 120.300 0.128 0.000 2.328 128 Y HA 0.678 5.296 4.550 0.113 0.000 0.333 128 Y C -1.466 174.491 175.900 0.094 0.000 0.958 128 Y CA -0.662 57.578 58.100 0.233 0.000 1.167 128 Y CB 1.451 40.124 38.460 0.354 0.000 1.151 128 Y HN 0.646 nan 8.280 nan 0.000 0.470 129 V N 5.450 125.154 119.914 -0.350 0.000 2.644 129 V HA 0.922 5.110 4.120 0.113 0.000 0.295 129 V C -0.000 175.835 176.094 -0.431 0.000 1.053 129 V CA -0.054 62.092 62.300 -0.255 0.000 0.987 129 V CB 0.965 32.703 31.823 -0.141 0.000 1.006 129 V HN 0.942 nan 8.190 nan 0.000 0.472 130 A N 3.210 125.930 122.820 -0.166 0.000 2.581 130 A HA 0.741 5.129 4.320 0.113 0.000 0.290 130 A C -0.992 176.595 177.584 0.006 0.000 1.119 130 A CA -0.774 51.214 52.037 -0.081 0.000 0.670 130 A CB 0.795 19.823 19.000 0.046 0.000 1.280 130 A HN 0.655 nan 8.150 nan 0.000 0.425 131 I N 1.633 122.221 120.570 0.030 0.000 2.598 131 I HA -0.027 4.211 4.170 0.113 0.000 0.284 131 I C 1.692 177.824 176.117 0.026 0.000 1.140 131 I CA 0.209 61.519 61.300 0.017 0.000 1.420 131 I CB 0.988 38.994 38.000 0.010 0.000 1.387 131 I HN 0.882 nan 8.210 nan 0.000 0.553 132 Q N 4.454 124.263 119.800 0.015 0.000 2.182 132 Q HA -0.318 4.090 4.340 0.113 0.000 0.213 132 Q C 2.155 178.175 176.000 0.033 0.000 1.000 132 Q CA 2.463 58.284 55.803 0.030 0.000 0.889 132 Q CB -0.125 28.628 28.738 0.025 0.000 0.932 132 Q HN 0.916 nan 8.270 nan 0.000 0.415 133 A N -0.345 122.482 122.820 0.011 0.000 1.929 133 A HA -0.093 4.295 4.320 0.113 0.000 0.216 133 A C 2.251 179.854 177.584 0.032 0.000 1.176 133 A CA 1.105 53.152 52.037 0.016 0.000 0.628 133 A CB -0.386 18.611 19.000 -0.004 0.000 0.816 133 A HN 0.223 nan 8.150 nan 0.000 0.444 134 V N -0.022 119.923 119.914 0.051 0.000 2.295 134 V HA -0.252 3.936 4.120 0.113 0.000 0.246 134 V C 2.507 178.715 176.094 0.191 0.000 1.049 134 V CA 1.950 64.300 62.300 0.084 0.000 1.024 134 V CB -0.896 31.005 31.823 0.129 0.000 0.648 134 V HN 0.483 nan 8.190 nan 0.000 0.447 135 L N 0.426 121.761 121.223 0.186 0.000 1.990 135 L HA -0.189 4.219 4.340 0.113 0.000 0.213 135 L C 2.627 179.584 176.870 0.146 0.000 1.072 135 L CA 2.271 57.214 54.840 0.171 0.000 0.755 135 L CB -1.211 40.875 42.059 0.045 0.000 0.889 135 L HN 0.272 nan 8.230 nan 0.000 0.432 136 S N -0.618 115.136 115.700 0.090 0.000 2.419 136 S HA -0.188 4.350 4.470 0.113 0.000 0.235 136 S C 1.886 176.510 174.600 0.040 0.000 1.019 136 S CA 1.154 59.395 58.200 0.068 0.000 0.982 136 S CB -0.467 62.765 63.200 0.053 0.000 0.789 136 S HN 0.273 nan 8.310 nan 0.000 0.490 137 L N 0.121 121.343 121.223 -0.001 0.000 2.217 137 L HA 0.057 4.465 4.340 0.113 0.000 0.211 137 L C 1.728 178.523 176.870 -0.125 0.000 1.107 137 L CA 1.512 56.297 54.840 -0.091 0.000 0.783 137 L CB -0.496 41.453 42.059 -0.182 0.000 0.919 137 L HN 0.237 nan 8.230 nan 0.000 0.442 138 Y N -1.016 119.257 120.300 -0.044 0.000 2.263 138 Y HA -0.060 4.558 4.550 0.113 0.000 0.292 138 Y C 2.498 178.373 175.900 -0.041 0.000 1.130 138 Y CA 1.085 59.149 58.100 -0.059 0.000 1.179 138 Y CB -0.853 37.544 38.460 -0.105 0.000 0.998 138 Y HN 0.228 nan 8.280 nan 0.000 0.532 139 A N 0.002 122.901 122.820 0.133 0.000 1.892 139 A HA -0.259 4.129 4.320 0.113 0.000 0.218 139 A C 2.339 179.960 177.584 0.061 0.000 1.188 139 A CA 2.258 54.345 52.037 0.083 0.000 0.631 139 A CB -1.261 17.789 19.000 0.084 0.000 0.822 139 A HN 0.462 nan 8.150 nan 0.000 0.447 140 S N -1.226 114.498 115.700 0.041 0.000 2.595 140 S HA 0.304 4.842 4.470 0.113 0.000 0.235 140 S C 1.355 175.963 174.600 0.014 0.000 0.974 140 S CA 1.154 59.368 58.200 0.023 0.000 0.942 140 S CB -0.819 62.388 63.200 0.010 0.000 0.766 140 S HN 2.096 nan 8.310 nan 0.000 0.536 141 G N 0.250 109.061 108.800 0.018 0.000 2.147 141 G HA2 -0.232 3.796 3.960 0.113 0.000 0.244 141 G HA3 -0.232 3.796 3.960 0.113 0.000 0.244 141 G C 0.027 174.916 174.900 -0.017 0.000 1.005 141 G CA 0.118 45.228 45.100 0.017 0.000 0.713 141 G HN 0.644 nan 8.290 nan 0.000 0.515 142 R N -1.431 119.024 120.500 -0.075 0.000 2.939 142 R HA 0.855 5.263 4.340 0.113 0.000 0.254 142 R C 1.386 177.518 176.300 -0.280 0.000 1.123 142 R CA 0.160 56.186 56.100 -0.124 0.000 1.020 142 R CB 1.118 31.357 30.300 -0.102 0.000 1.206 142 R HN 0.188 nan 8.270 nan 0.000 0.491 143 T N -3.342 111.063 114.554 -0.249 0.000 3.280 143 T HA 0.175 4.593 4.350 0.113 0.000 0.256 143 T C 0.489 175.035 174.700 -0.256 0.000 0.995 143 T CA -0.016 61.871 62.100 -0.355 0.000 1.144 143 T CB -0.006 68.734 68.868 -0.213 0.000 1.140 143 T HN 0.382 nan 8.240 nan 0.000 0.423 144 T N 1.450 115.931 114.554 -0.120 0.000 2.882 144 T HA 0.623 5.041 4.350 0.113 0.000 0.287 144 T C 0.386 175.073 174.700 -0.023 0.000 1.014 144 T CA 0.565 62.656 62.100 -0.015 0.000 1.049 144 T CB 0.811 69.746 68.868 0.112 0.000 1.001 144 T HN 0.885 nan 8.240 nan 0.000 0.525 145 G N 0.413 109.215 108.800 0.004 0.000 2.369 145 G HA2 0.336 4.364 3.960 0.113 0.000 0.293 145 G HA3 0.336 4.364 3.960 0.113 0.000 0.293 145 G C -2.001 172.884 174.900 -0.024 0.000 1.301 145 G CA -0.867 44.226 45.100 -0.012 0.000 0.913 145 G HN 0.833 nan 8.290 nan 0.000 0.540 146 I N 0.130 120.681 120.570 -0.032 0.000 2.533 146 I HA 0.669 4.907 4.170 0.113 0.000 0.290 146 I C -0.665 175.441 176.117 -0.018 0.000 1.056 146 I CA -1.136 60.141 61.300 -0.038 0.000 1.057 146 I CB 1.909 39.865 38.000 -0.074 0.000 1.240 146 I HN 0.425 nan 8.210 nan 0.000 0.423 147 V N 8.050 127.956 119.914 -0.013 0.000 2.427 147 V HA 0.401 4.589 4.120 0.113 0.000 0.286 147 V C 0.129 176.230 176.094 0.011 0.000 1.034 147 V CA -0.549 61.752 62.300 0.003 0.000 0.893 147 V CB 1.556 33.381 31.823 0.003 0.000 0.982 147 V HN 0.638 nan 8.190 nan 0.000 0.452 148 M N 5.442 125.052 119.600 0.017 0.000 2.131 148 M HA 0.376 4.924 4.480 0.113 0.000 0.345 148 M C -0.733 175.578 176.300 0.017 0.000 1.060 148 M CA -0.294 55.014 55.300 0.014 0.000 1.011 148 M CB 0.409 33.017 32.600 0.013 0.000 1.328 148 M HN 0.723 nan 8.290 nan 0.000 0.396 149 D N 1.694 122.113 120.400 0.032 0.000 2.210 149 D HA 0.244 4.952 4.640 0.113 0.000 0.249 149 D C -1.165 175.140 176.300 0.009 0.000 1.062 149 D CA 0.295 54.313 54.000 0.030 0.000 0.891 149 D CB 1.329 42.161 40.800 0.053 0.000 1.186 149 D HN 0.531 nan 8.370 nan 0.000 0.432 150 S N 2.136 117.832 115.700 -0.006 0.000 2.389 150 S HA 0.484 5.022 4.470 0.113 0.000 0.201 150 S C 0.374 174.957 174.600 -0.027 0.000 1.422 150 S CA -0.584 57.599 58.200 -0.028 0.000 1.216 150 S CB 0.227 63.408 63.200 -0.031 0.000 1.130 150 S HN 0.566 nan 8.310 nan 0.000 0.465 151 G N 2.049 110.831 108.800 -0.029 0.000 2.393 151 G HA2 -0.004 4.024 3.960 0.113 0.000 0.268 151 G HA3 -0.004 4.024 3.960 0.113 0.000 0.268 151 G C 0.655 175.520 174.900 -0.058 0.000 1.472 151 G CA 0.367 45.442 45.100 -0.041 0.000 1.059 151 G HN 0.605 nan 8.290 nan 0.000 0.555 152 D N -1.411 118.949 120.400 -0.068 0.000 2.249 152 D HA 0.070 4.778 4.640 0.113 0.000 0.205 152 D C 2.302 178.550 176.300 -0.088 0.000 0.962 152 D CA 1.539 55.498 54.000 -0.069 0.000 0.860 152 D CB -0.272 40.480 40.800 -0.080 0.000 0.955 152 D HN 0.321 nan 8.370 nan 0.000 0.505 153 G N -0.684 108.032 108.800 -0.139 0.000 2.742 153 G HA2 0.289 4.317 3.960 0.113 0.000 0.204 153 G HA3 0.289 4.317 3.960 0.113 0.000 0.204 153 G C 0.087 174.699 174.900 -0.481 0.000 1.126 153 G CA 0.323 45.272 45.100 -0.252 0.000 0.829 153 G HN 0.194 nan 8.290 nan 0.000 0.574 154 V N 0.514 120.179 119.914 -0.416 0.000 3.178 154 V HA 0.583 4.771 4.120 0.113 0.000 0.302 154 V C 0.071 176.014 176.094 -0.251 0.000 1.262 154 V CA -0.086 61.964 62.300 -0.418 0.000 1.030 154 V CB 1.960 33.403 31.823 -0.633 0.000 1.074 154 V HN 0.552 nan 8.190 nan 0.000 0.438 155 T N 1.582 115.993 114.554 -0.239 0.000 2.732 155 T HA 0.640 5.058 4.350 0.113 0.000 0.287 155 T C -0.518 174.020 174.700 -0.270 0.000 0.993 155 T CA 0.106 62.102 62.100 -0.174 0.000 0.966 155 T CB 0.794 69.580 68.868 -0.137 0.000 1.047 155 T HN 0.868 nan 8.240 nan 0.000 0.527 156 H N -0.926 118.112 119.070 -0.053 0.000 3.086 156 H HA 0.464 5.085 4.556 0.108 0.000 0.353 156 H C -0.980 174.326 175.328 -0.037 0.000 1.134 156 H CA -0.809 55.216 56.048 -0.038 0.000 1.248 156 H CB 1.924 31.672 29.762 -0.025 0.000 1.878 156 H HN 0.974 nan 8.280 nan 0.000 0.527 157 T N 0.880 115.483 114.554 0.082 0.000 2.864 157 T HA 0.495 4.913 4.350 0.113 0.000 0.299 157 T C -0.834 173.873 174.700 0.012 0.000 1.011 157 T CA -0.805 61.309 62.100 0.023 0.000 0.975 157 T CB 0.663 69.522 68.868 -0.015 0.000 0.962 157 T HN 0.220 nan 8.240 nan 0.000 0.448 158 V N 5.335 125.251 119.914 0.003 0.000 2.284 158 V HA 0.391 4.579 4.120 0.113 0.000 0.274 158 V C -2.257 173.823 176.094 -0.023 0.000 1.023 158 V CA -2.159 60.137 62.300 -0.007 0.000 0.808 158 V CB 1.164 32.986 31.823 -0.001 0.000 1.035 158 V HN 0.746 nan 8.190 nan 0.000 0.445 159 P HA 0.235 nan 4.420 nan 0.000 0.268 159 P C -0.345 176.967 177.300 0.020 0.000 1.282 159 P CA 0.210 63.287 63.100 -0.038 0.000 0.880 159 P CB 0.532 32.181 31.700 -0.085 0.000 0.971 160 I N 5.043 125.627 120.570 0.024 0.000 2.325 160 I HA 0.159 4.397 4.170 0.113 0.000 0.291 160 I C 0.213 176.403 176.117 0.121 0.000 1.019 160 I CA -0.798 60.529 61.300 0.046 0.000 1.302 160 I CB 0.378 38.356 38.000 -0.038 0.000 1.401 160 I HN 0.276 nan 8.210 nan 0.000 0.485 161 Y N 6.677 127.000 120.300 0.039 0.000 2.369 161 Y HA 0.225 4.845 4.550 0.116 0.000 0.337 161 Y C 0.492 176.461 175.900 0.114 0.000 0.961 161 Y CA -1.086 57.055 58.100 0.068 0.000 1.186 161 Y CB 0.315 38.834 38.460 0.098 0.000 1.139 161 Y HN 0.598 nan 8.280 nan 0.000 0.494 162 E N 4.309 124.293 120.200 -0.359 0.000 2.389 162 E HA -0.237 4.181 4.350 0.113 0.000 0.243 162 E C 0.994 177.390 176.600 -0.342 0.000 1.154 162 E CA 1.254 57.434 56.400 -0.367 0.000 0.723 162 E CB -1.468 27.929 29.700 -0.505 0.000 1.261 162 E HN 1.221 nan 8.360 nan 0.000 0.390 163 G N -0.900 107.666 108.800 -0.391 0.000 2.141 163 G HA2 -0.333 3.695 3.960 0.113 0.000 0.242 163 G HA3 -0.333 3.695 3.960 0.113 0.000 0.242 163 G C -0.348 174.123 174.900 -0.715 0.000 0.982 163 G CA 0.420 45.234 45.100 -0.477 0.000 0.662 163 G HN 0.229 nan 8.290 nan 0.000 0.527 164 Y N 0.243 120.580 120.300 0.063 0.000 2.361 164 Y HA 0.701 5.317 4.550 0.110 0.000 0.337 164 Y C 0.468 176.428 175.900 0.100 0.000 0.965 164 Y CA -0.832 57.332 58.100 0.106 0.000 1.091 164 Y CB 1.852 40.372 38.460 0.099 0.000 1.182 164 Y HN 0.490 nan 8.280 nan 0.000 0.450 165 A N 4.248 127.192 122.820 0.205 0.000 2.366 165 A HA 0.578 4.966 4.320 0.113 0.000 0.272 165 A C -0.583 177.097 177.584 0.160 0.000 1.135 165 A CA -0.506 51.615 52.037 0.140 0.000 0.804 165 A CB 0.058 19.115 19.000 0.094 0.000 1.064 165 A HN 0.834 nan 8.150 nan 0.000 0.499 166 L N 5.493 126.787 121.223 0.118 0.000 2.315 166 L HA 0.262 4.670 4.340 0.113 0.000 0.278 166 L C -1.195 175.684 176.870 0.015 0.000 1.088 166 L CA -1.604 53.306 54.840 0.116 0.000 0.899 166 L CB 1.351 43.490 42.059 0.134 0.000 1.277 166 L HN 0.648 nan 8.230 nan 0.000 0.431 167 P HA -0.238 nan 4.420 nan 0.000 0.218 167 P C 1.182 178.501 177.300 0.031 0.000 1.146 167 P CA 1.528 64.666 63.100 0.063 0.000 0.813 167 P CB -0.119 31.641 31.700 0.101 0.000 0.778 168 H N -0.508 118.578 119.070 0.028 0.000 2.495 168 H HA 0.208 4.760 4.556 -0.007 0.000 0.287 168 H C 1.546 176.876 175.328 0.004 0.000 1.033 168 H CA 1.320 57.378 56.048 0.015 0.000 1.307 168 H CB -0.781 28.987 29.762 0.009 0.000 1.401 168 H HN 0.118 nan 8.280 nan 0.000 0.555 169 A N 1.843 124.291 122.820 -0.619 0.000 2.014 169 A HA 0.227 4.615 4.320 0.113 0.000 0.210 169 A C 1.454 178.937 177.584 -0.168 0.000 1.188 169 A CA -0.340 51.480 52.037 -0.361 0.000 0.731 169 A CB -0.218 18.532 19.000 -0.417 0.000 0.858 169 A HN 0.249 nan 8.150 nan 0.000 0.464 170 I N 2.410 122.909 120.570 -0.119 0.000 2.948 170 I HA -0.071 4.167 4.170 0.113 0.000 0.284 170 I C -0.350 175.779 176.117 0.020 0.000 1.181 170 I CA 0.512 61.797 61.300 -0.024 0.000 1.372 170 I CB -0.432 37.576 38.000 0.014 0.000 1.443 170 I HN 0.237 nan 8.210 nan 0.000 0.554 171 L N 7.147 128.376 121.223 0.011 0.000 2.387 171 L HA 0.632 5.040 4.340 0.113 0.000 0.266 171 L C 0.353 177.220 176.870 -0.005 0.000 1.059 171 L CA -0.810 54.032 54.840 0.003 0.000 0.801 171 L CB 1.395 43.434 42.059 -0.033 0.000 1.223 171 L HN 0.561 nan 8.230 nan 0.000 0.456 172 R N 2.039 122.480 120.500 -0.097 0.000 2.515 172 R HA 0.548 4.956 4.340 0.113 0.000 0.291 172 R C -2.248 173.924 176.300 -0.214 0.000 1.046 172 R CA -0.651 55.257 56.100 -0.321 0.000 0.914 172 R CB 1.755 31.845 30.300 -0.350 0.000 1.191 172 R HN 0.467 nan 8.270 nan 0.000 0.435 173 L N 3.558 124.652 121.223 -0.215 0.000 2.385 173 L HA 0.409 4.817 4.340 0.113 0.000 0.273 173 L C -1.077 175.709 176.870 -0.140 0.000 0.990 173 L CA -0.210 54.546 54.840 -0.141 0.000 0.821 173 L CB 2.147 44.129 42.059 -0.128 0.000 1.279 173 L HN 0.611 nan 8.230 nan 0.000 0.412 174 D N 5.648 126.000 120.400 -0.080 0.000 2.600 174 D HA 0.390 5.098 4.640 0.113 0.000 0.226 174 D C -1.059 175.202 176.300 -0.064 0.000 1.119 174 D CA 0.531 54.505 54.000 -0.044 0.000 1.051 174 D CB -0.147 40.687 40.800 0.057 0.000 1.106 174 D HN 0.124 nan 8.370 nan 0.000 0.491 175 L N 1.602 122.763 121.223 -0.104 0.000 2.541 175 L HA 0.696 5.104 4.340 0.113 0.000 0.266 175 L C -0.303 176.507 176.870 -0.099 0.000 0.966 175 L CA -0.281 54.501 54.840 -0.096 0.000 0.871 175 L CB 1.581 43.568 42.059 -0.120 0.000 1.232 175 L HN 0.277 nan 8.230 nan 0.000 0.408 176 A N 1.787 124.565 122.820 -0.070 0.000 3.251 176 A HA 0.733 5.121 4.320 0.113 0.000 0.303 176 A C 1.038 178.620 177.584 -0.003 0.000 1.144 176 A CA 0.096 52.103 52.037 -0.049 0.000 0.606 176 A CB -0.411 18.531 19.000 -0.097 0.000 1.494 176 A HN 0.624 nan 8.150 nan 0.000 0.653 177 G N 0.072 108.873 108.800 0.001 0.000 2.529 177 G HA2 -0.271 3.757 3.960 0.113 0.000 0.219 177 G HA3 -0.271 3.757 3.960 0.113 0.000 0.219 177 G C 1.378 176.297 174.900 0.031 0.000 1.177 177 G CA 1.636 46.752 45.100 0.026 0.000 0.773 177 G HN 0.826 nan 8.290 nan 0.000 0.573 178 R N 0.771 121.273 120.500 0.004 0.000 2.080 178 R HA -0.058 4.350 4.340 0.113 0.000 0.236 178 R C 2.291 178.612 176.300 0.036 0.000 1.137 178 R CA 1.809 57.916 56.100 0.012 0.000 0.943 178 R CB -0.740 29.562 30.300 0.003 0.000 0.846 178 R HN 0.338 nan 8.270 nan 0.000 0.431 179 D N 0.719 121.135 120.400 0.027 0.000 2.178 179 D HA -0.096 4.612 4.640 0.113 0.000 0.201 179 D C 1.823 178.157 176.300 0.056 0.000 0.980 179 D CA 0.715 54.734 54.000 0.031 0.000 0.842 179 D CB 0.000 40.800 40.800 -0.002 0.000 0.948 179 D HN 0.011 nan 8.370 nan 0.000 0.472 180 L N 0.690 121.949 121.223 0.059 0.000 2.017 180 L HA -0.133 4.275 4.340 0.113 0.000 0.208 180 L C 2.209 179.160 176.870 0.135 0.000 1.073 180 L CA 1.670 56.562 54.840 0.086 0.000 0.745 180 L CB -1.344 40.779 42.059 0.105 0.000 0.894 180 L HN 0.175 nan 8.230 nan 0.000 0.432 181 T N -1.319 113.304 114.554 0.114 0.000 2.851 181 T HA -0.120 4.298 4.350 0.113 0.000 0.262 181 T C 1.510 176.261 174.700 0.084 0.000 1.043 181 T CA 1.068 63.227 62.100 0.097 0.000 1.140 181 T CB -0.159 68.754 68.868 0.075 0.000 0.872 181 T HN 0.188 nan 8.240 nan 0.000 0.446 182 D N 0.135 120.587 120.400 0.085 0.000 2.144 182 D HA -0.073 4.635 4.640 0.113 0.000 0.199 182 D C 1.610 177.969 176.300 0.099 0.000 0.984 182 D CA 0.740 54.787 54.000 0.077 0.000 0.834 182 D CB -0.254 40.587 40.800 0.068 0.000 0.955 182 D HN 0.354 nan 8.370 nan 0.000 0.465 183 Y N 0.785 121.085 120.300 -0.000 0.000 2.114 183 Y HA -0.169 4.450 4.550 0.115 0.000 0.284 183 Y C 2.047 177.933 175.900 -0.023 0.000 1.143 183 Y CA 1.059 59.151 58.100 -0.014 0.000 1.135 183 Y CB -0.692 37.758 38.460 -0.017 0.000 0.980 183 Y HN -0.020 nan 8.280 nan 0.000 0.499 184 L N 0.310 121.514 121.223 -0.030 0.000 2.129 184 L HA -0.258 4.150 4.340 0.113 0.000 0.212 184 L C 2.524 179.334 176.870 -0.100 0.000 1.087 184 L CA 2.182 56.958 54.840 -0.107 0.000 0.757 184 L CB -0.812 41.253 42.059 0.010 0.000 0.896 184 L HN 0.496 nan 8.230 nan 0.000 0.434 185 M N -0.971 118.606 119.600 -0.038 0.000 2.086 185 M HA -0.272 4.276 4.480 0.113 0.000 0.261 185 M C 2.335 178.581 176.300 -0.090 0.000 1.067 185 M CA 1.958 57.248 55.300 -0.016 0.000 1.116 185 M CB -0.192 32.425 32.600 0.028 0.000 1.348 185 M HN 0.199 nan 8.290 nan 0.000 0.407 186 K N -0.008 120.311 120.400 -0.135 0.000 2.211 186 K HA -0.103 4.285 4.320 0.113 0.000 0.203 186 K C 1.446 177.902 176.600 -0.241 0.000 1.050 186 K CA 0.839 57.031 56.287 -0.160 0.000 0.945 186 K CB 0.072 32.492 32.500 -0.132 0.000 0.732 186 K HN 0.367 nan 8.250 nan 0.000 0.451 187 I N 0.833 121.194 120.570 -0.349 0.000 3.427 187 I HA -0.097 4.141 4.170 0.113 0.000 0.288 187 I C 1.540 177.525 176.117 -0.219 0.000 1.249 187 I CA 0.474 61.555 61.300 -0.366 0.000 1.421 187 I CB -0.273 37.355 38.000 -0.621 0.000 1.086 187 I HN 0.127 nan 8.210 nan 0.000 0.448 188 L N 0.653 121.794 121.223 -0.136 0.000 2.095 188 L HA -0.059 4.349 4.340 0.113 0.000 0.204 188 L C 2.403 179.181 176.870 -0.153 0.000 1.080 188 L CA 1.675 56.504 54.840 -0.018 0.000 0.759 188 L CB -1.310 40.791 42.059 0.070 0.000 0.914 188 L HN 0.127 nan 8.230 nan 0.000 0.439 189 T N -0.121 114.325 114.554 -0.181 0.000 2.918 189 T HA -0.226 4.192 4.350 0.113 0.000 0.271 189 T C 1.564 176.120 174.700 -0.241 0.000 1.104 189 T CA 1.264 63.237 62.100 -0.212 0.000 1.114 189 T CB -0.370 68.405 68.868 -0.155 0.000 0.855 189 T HN 0.613 nan 8.240 nan 0.000 0.518 190 E N 1.266 121.321 120.200 -0.242 0.000 2.204 190 E HA -0.167 4.251 4.350 0.113 0.000 0.195 190 E C 2.069 178.499 176.600 -0.284 0.000 0.990 190 E CA 0.955 57.220 56.400 -0.226 0.000 0.821 190 E CB -0.148 29.435 29.700 -0.195 0.000 0.750 190 E HN 0.175 nan 8.360 nan 0.000 0.477 191 R N 0.285 120.509 120.500 -0.460 0.000 2.388 191 R HA 0.184 4.592 4.340 0.113 0.000 0.247 191 R C 0.808 176.750 176.300 -0.596 0.000 0.931 191 R CA 0.659 56.395 56.100 -0.607 0.000 1.082 191 R CB -0.175 29.538 30.300 -0.978 0.000 1.135 191 R HN 0.341 nan 8.270 nan 0.000 0.525 192 G N 0.179 108.733 108.800 -0.410 0.000 2.160 192 G HA2 -0.333 3.695 3.960 0.113 0.000 0.251 192 G HA3 -0.333 3.695 3.960 0.113 0.000 0.251 192 G C 0.318 175.082 174.900 -0.227 0.000 1.008 192 G CA 0.580 45.524 45.100 -0.260 0.000 0.724 192 G HN 0.344 nan 8.290 nan 0.000 0.514 193 Y N 0.719 120.850 120.300 -0.282 0.000 2.181 193 Y HA 0.068 4.685 4.550 0.113 0.000 0.288 193 Y C 2.254 177.698 175.900 -0.760 0.000 1.146 193 Y CA 0.920 58.714 58.100 -0.510 0.000 1.164 193 Y CB -0.514 37.578 38.460 -0.614 0.000 0.982 193 Y HN 0.571 nan 8.280 nan 0.000 0.515 194 S N -0.118 115.336 115.700 -0.410 0.000 3.550 194 S HA -0.202 4.336 4.470 0.113 0.000 0.372 194 S C 0.482 174.984 174.600 -0.163 0.000 0.966 194 S CA 0.420 58.469 58.200 -0.251 0.000 1.229 194 S CB -1.922 61.204 63.200 -0.124 0.000 0.917 194 S HN 0.335 nan 8.310 nan 0.000 0.496 195 F N 0.753 120.737 119.950 0.057 0.000 2.558 195 F HA 0.012 4.607 4.527 0.113 0.000 0.298 195 F C 2.507 178.322 175.800 0.025 0.000 1.119 195 F CA 0.693 58.716 58.000 0.039 0.000 1.451 195 F CB -1.356 37.666 39.000 0.037 0.000 1.091 195 F HN 0.598 nan 8.300 nan 0.000 0.563 196 T N -0.483 114.155 114.554 0.140 0.000 11.002 196 T HA -0.482 3.936 4.350 0.113 0.000 0.378 196 T C 1.402 176.150 174.700 0.080 0.000 1.487 196 T CA 3.067 65.214 62.100 0.080 0.000 2.214 196 T CB -1.312 67.580 68.868 0.039 0.000 2.641 196 T HN 0.336 nan 8.240 nan 0.000 0.842 197 T N 0.018 114.617 114.554 0.076 0.000 4.381 197 T HA 0.384 4.802 4.350 0.113 0.000 0.309 197 T C 0.951 175.681 174.700 0.050 0.000 0.912 197 T CA 0.974 63.107 62.100 0.054 0.000 0.976 197 T CB -0.489 68.401 68.868 0.037 0.000 1.051 197 T HN 0.848 nan 8.240 nan 0.000 0.447 198 T N -0.956 113.638 114.554 0.066 0.000 2.735 198 T HA 0.522 4.940 4.350 0.113 0.000 0.256 198 T C 1.620 176.340 174.700 0.033 0.000 1.042 198 T CA 1.104 63.236 62.100 0.053 0.000 1.147 198 T CB 0.017 68.930 68.868 0.076 0.000 0.865 198 T HN 0.735 nan 8.240 nan 0.000 0.421 199 A N 0.513 123.352 122.820 0.031 0.000 2.369 199 A HA 0.138 4.526 4.320 0.113 0.000 0.207 199 A C 0.910 178.496 177.584 0.004 0.000 2.758 199 A CA 0.132 52.176 52.037 0.013 0.000 1.508 199 A CB -0.852 18.147 19.000 -0.001 0.000 0.717 199 A HN 0.378 nan 8.150 nan 0.000 0.486 200 E N 0.786 120.986 120.200 0.000 0.000 2.385 200 E HA 0.031 4.449 4.350 0.113 0.000 0.201 200 E C 1.357 177.963 176.600 0.010 0.000 1.250 200 E CA 0.095 56.468 56.400 -0.045 0.000 1.104 200 E CB -0.231 29.384 29.700 -0.141 0.000 1.174 200 E HN 0.545 nan 8.360 nan 0.000 0.461 201 R N 0.811 121.328 120.500 0.029 0.000 2.062 201 R HA -0.105 4.303 4.340 0.113 0.000 0.226 201 R C 1.536 177.847 176.300 0.019 0.000 1.125 201 R CA 0.850 56.974 56.100 0.041 0.000 0.966 201 R CB 0.261 30.582 30.300 0.034 0.000 0.861 201 R HN 0.079 nan 8.270 nan 0.000 0.433 202 E N 0.762 120.964 120.200 0.003 0.000 2.284 202 E HA -0.220 4.198 4.350 0.113 0.000 0.200 202 E C 1.807 178.402 176.600 -0.010 0.000 1.008 202 E CA 0.902 57.300 56.400 -0.004 0.000 0.829 202 E CB -0.101 29.596 29.700 -0.006 0.000 0.744 202 E HN 0.395 nan 8.360 nan 0.000 0.491 203 I N 0.090 120.640 120.570 -0.032 0.000 2.333 203 I HA -0.141 4.097 4.170 0.113 0.000 0.246 203 I C 2.384 178.477 176.117 -0.040 0.000 1.106 203 I CA 0.516 61.788 61.300 -0.048 0.000 1.411 203 I CB -1.149 36.751 38.000 -0.166 0.000 1.082 203 I HN -0.068 nan 8.210 nan 0.000 0.420 204 V N 1.443 121.359 119.914 0.004 0.000 2.469 204 V HA -0.239 3.949 4.120 0.113 0.000 0.251 204 V C 2.743 178.848 176.094 0.018 0.000 1.064 204 V CA 1.620 63.950 62.300 0.049 0.000 1.066 204 V CB -0.898 30.995 31.823 0.116 0.000 0.667 204 V HN 0.416 nan 8.190 nan 0.000 0.461 205 R N 0.084 120.594 120.500 0.016 0.000 2.075 205 R HA -0.176 4.232 4.340 0.113 0.000 0.232 205 R C 2.047 178.344 176.300 -0.005 0.000 1.126 205 R CA 1.865 57.973 56.100 0.013 0.000 0.963 205 R CB -0.541 29.763 30.300 0.006 0.000 0.858 205 R HN 0.487 nan 8.270 nan 0.000 0.435 206 D N 0.630 121.024 120.400 -0.009 0.000 2.144 206 D HA -0.141 4.567 4.640 0.113 0.000 0.199 206 D C 2.023 178.277 176.300 -0.076 0.000 0.984 206 D CA 1.238 55.238 54.000 0.001 0.000 0.834 206 D CB -0.043 40.807 40.800 0.083 0.000 0.955 206 D HN 0.308 nan 8.370 nan 0.000 0.465 207 I N 1.142 121.593 120.570 -0.198 0.000 2.076 207 I HA -0.293 3.945 4.170 0.113 0.000 0.237 207 I C 2.616 178.674 176.117 -0.098 0.000 1.059 207 I CA 1.100 62.204 61.300 -0.326 0.000 1.317 207 I CB -0.396 37.399 38.000 -0.340 0.000 1.037 207 I HN -0.035 nan 8.210 nan 0.000 0.398 208 K N 1.275 121.679 120.400 0.006 0.000 2.066 208 K HA -0.329 4.059 4.320 0.113 0.000 0.221 208 K C 1.902 178.588 176.600 0.143 0.000 1.056 208 K CA 2.634 59.012 56.287 0.152 0.000 0.950 208 K CB -0.225 32.369 32.500 0.157 0.000 0.726 208 K HN 0.420 nan 8.250 nan 0.000 0.456 209 E N -0.065 120.143 120.200 0.013 0.000 2.028 209 E HA -0.132 4.286 4.350 0.113 0.000 0.190 209 E C 2.140 178.737 176.600 -0.005 0.000 0.984 209 E CA 1.375 57.745 56.400 -0.050 0.000 0.800 209 E CB 0.032 29.692 29.700 -0.066 0.000 0.758 209 E HN 0.318 nan 8.360 nan 0.000 0.448 210 K N -0.091 120.307 120.400 -0.003 0.000 2.366 210 K HA -0.015 4.373 4.320 0.113 0.000 0.198 210 K C 1.073 177.681 176.600 0.013 0.000 1.044 210 K CA 0.661 56.955 56.287 0.011 0.000 0.973 210 K CB 0.355 32.877 32.500 0.036 0.000 0.767 210 K HN 0.009 nan 8.250 nan 0.000 0.475 211 L N -1.225 120.004 121.223 0.010 0.000 3.174 211 L HA 0.160 4.568 4.340 0.113 0.000 0.283 211 L C -0.085 176.847 176.870 0.104 0.000 1.187 211 L CA -0.085 54.766 54.840 0.018 0.000 1.018 211 L CB 0.700 42.728 42.059 -0.052 0.000 1.433 211 L HN -0.007 nan 8.230 nan 0.000 0.593 212 C N -0.123 119.298 119.300 0.201 0.000 2.347 212 C HA 0.718 5.246 4.460 0.113 0.000 0.366 212 C C 0.154 175.451 174.990 0.513 0.000 1.241 212 C CA -0.666 58.563 59.018 0.351 0.000 2.360 212 C CB 0.562 28.505 27.740 0.339 0.000 2.290 212 C HN 0.509 nan 8.230 nan 0.000 0.587 213 Y N -2.528 117.909 120.300 0.230 0.000 2.953 213 Y HA 0.743 5.361 4.550 0.114 0.000 0.321 213 Y C -1.576 174.454 175.900 0.217 0.000 1.514 213 Y CA -1.289 56.954 58.100 0.238 0.000 1.091 213 Y CB 0.700 39.270 38.460 0.183 0.000 1.700 213 Y HN 0.274 nan 8.280 nan 0.000 0.436 214 V N 1.721 121.675 119.914 0.067 0.000 2.483 214 V HA 0.720 4.908 4.120 0.113 0.000 0.297 214 V C 0.249 176.210 176.094 -0.222 0.000 1.027 214 V CA -0.640 61.634 62.300 -0.043 0.000 0.855 214 V CB 0.861 32.773 31.823 0.148 0.000 0.995 214 V HN 1.016 nan 8.190 nan 0.000 0.424 215 A N 3.468 126.131 122.820 -0.262 0.000 2.587 215 A HA 0.262 4.650 4.320 0.113 0.000 0.233 215 A C 0.922 178.414 177.584 -0.154 0.000 1.049 215 A CA 0.252 52.126 52.037 -0.272 0.000 0.754 215 A CB 0.119 19.071 19.000 -0.080 0.000 0.977 215 A HN 0.934 nan 8.150 nan 0.000 0.509 216 L N 1.565 122.706 121.223 -0.136 0.000 2.071 216 L HA 0.175 4.583 4.340 0.113 0.000 0.201 216 L C 0.844 177.646 176.870 -0.114 0.000 1.076 216 L CA 2.213 56.993 54.840 -0.101 0.000 0.755 216 L CB -0.339 41.684 42.059 -0.058 0.000 0.915 216 L HN 0.880 nan 8.230 nan 0.000 0.445 217 D N -2.695 117.646 120.400 -0.098 0.000 2.228 217 D HA 0.131 4.839 4.640 0.113 0.000 0.247 217 D C 0.494 176.774 176.300 -0.034 0.000 0.995 217 D CA -0.440 53.520 54.000 -0.068 0.000 0.903 217 D CB 1.185 41.944 40.800 -0.069 0.000 1.205 217 D HN 0.085 nan 8.370 nan 0.000 0.459 218 F N 1.665 121.539 119.950 -0.126 0.000 2.220 218 F HA 0.118 4.714 4.527 0.115 0.000 0.290 218 F C 1.829 177.597 175.800 -0.052 0.000 1.080 218 F CA 1.016 58.971 58.000 -0.074 0.000 1.318 218 F CB 0.146 39.156 39.000 0.017 0.000 1.063 218 F HN 0.412 nan 8.300 nan 0.000 0.498 219 E N -0.083 120.027 120.200 -0.149 0.000 2.107 219 E HA -0.140 4.278 4.350 0.113 0.000 0.191 219 E C 2.039 178.506 176.600 -0.222 0.000 0.982 219 E CA 0.664 56.920 56.400 -0.241 0.000 0.809 219 E CB -0.314 29.339 29.700 -0.078 0.000 0.756 219 E HN 0.449 nan 8.360 nan 0.000 0.459 220 Q N 0.428 120.127 119.800 -0.167 0.000 2.311 220 Q HA -0.058 4.350 4.340 0.113 0.000 0.203 220 Q C 1.782 177.657 176.000 -0.208 0.000 0.954 220 Q CA 0.572 56.283 55.803 -0.153 0.000 0.885 220 Q CB 0.157 28.833 28.738 -0.104 0.000 0.963 220 Q HN 0.289 nan 8.270 nan 0.000 0.471 221 E N -0.024 119.982 120.200 -0.324 0.000 2.152 221 E HA -0.105 4.313 4.350 0.113 0.000 0.192 221 E C 1.775 178.067 176.600 -0.513 0.000 0.983 221 E CA 0.428 56.516 56.400 -0.521 0.000 0.818 221 E CB 0.012 29.182 29.700 -0.884 0.000 0.758 221 E HN 0.215 nan 8.360 nan 0.000 0.467 222 M N 1.129 120.487 119.600 -0.404 0.000 2.059 222 M HA -0.087 4.461 4.480 0.113 0.000 0.259 222 M C 2.125 178.376 176.300 -0.083 0.000 1.072 222 M CA 1.923 57.120 55.300 -0.172 0.000 1.117 222 M CB -0.699 31.718 32.600 -0.306 0.000 1.320 222 M HN 0.017 nan 8.290 nan 0.000 0.408 223 A N -1.363 121.391 122.820 -0.110 0.000 1.933 223 A HA -0.159 4.229 4.320 0.113 0.000 0.218 223 A C 2.214 179.771 177.584 -0.046 0.000 1.175 223 A CA 2.330 54.329 52.037 -0.064 0.000 0.628 223 A CB -1.446 17.514 19.000 -0.067 0.000 0.814 223 A HN 0.600 nan 8.150 nan 0.000 0.444 224 T N 0.222 114.733 114.554 -0.071 0.000 2.746 224 T HA -0.041 4.377 4.350 0.113 0.000 0.267 224 T C 2.220 176.921 174.700 0.002 0.000 1.039 224 T CA 1.600 63.673 62.100 -0.046 0.000 1.142 224 T CB -0.431 68.391 68.868 -0.076 0.000 0.866 224 T HN 0.612 nan 8.240 nan 0.000 0.444 225 A N 1.479 124.321 122.820 0.037 0.000 1.902 225 A HA 0.175 4.563 4.320 0.113 0.000 0.217 225 A C 2.463 180.096 177.584 0.083 0.000 1.181 225 A CA 1.638 53.754 52.037 0.132 0.000 0.623 225 A CB -0.957 18.227 19.000 0.307 0.000 0.818 225 A HN 0.505 nan 8.150 nan 0.000 0.443 226 A N -0.748 122.103 122.820 0.052 0.000 2.264 226 A HA 0.185 4.573 4.320 0.113 0.000 0.207 226 A C 1.666 179.259 177.584 0.015 0.000 1.196 226 A CA 1.277 53.330 52.037 0.027 0.000 0.778 226 A CB -0.445 18.561 19.000 0.009 0.000 0.779 226 A HN 0.353 nan 8.150 nan 0.000 0.483 227 S N -0.166 115.544 115.700 0.016 0.000 2.578 227 S HA 0.324 4.862 4.470 0.113 0.000 0.231 227 S C -0.079 174.533 174.600 0.020 0.000 0.994 227 S CA 0.378 58.585 58.200 0.012 0.000 0.956 227 S CB -0.118 63.084 63.200 0.003 0.000 0.870 227 S HN 0.621 nan 8.310 nan 0.000 0.494 228 S N 1.016 116.736 115.700 0.033 0.000 3.089 228 S HA -0.134 4.404 4.470 0.113 0.000 0.857 228 S C 0.589 175.211 174.600 0.037 0.000 1.012 228 S CA 0.183 58.406 58.200 0.038 0.000 1.286 228 S CB -1.200 62.017 63.200 0.029 0.000 0.913 228 S HN 0.757 nan 8.310 nan 0.000 0.247 229 S N -0.634 115.094 115.700 0.046 0.000 3.380 229 S HA -0.235 4.303 4.470 0.113 0.000 0.300 229 S C 1.137 175.758 174.600 0.034 0.000 1.255 229 S CA 1.234 59.459 58.200 0.041 0.000 0.963 229 S CB -1.482 61.738 63.200 0.034 0.000 1.106 229 S HN 1.145 nan 8.310 nan 0.000 0.629 230 S N -0.811 114.910 115.700 0.034 0.000 2.505 230 S HA 0.367 4.905 4.470 0.113 0.000 0.216 230 S C 1.280 175.898 174.600 0.029 0.000 1.018 230 S CA 0.376 58.591 58.200 0.025 0.000 0.911 230 S CB 0.073 63.283 63.200 0.016 0.000 0.818 230 S HN 0.536 nan 8.310 nan 0.000 0.497 231 L N 1.254 122.512 121.223 0.058 0.000 2.202 231 L HA 0.274 4.682 4.340 0.113 0.000 0.205 231 L C -0.063 176.864 176.870 0.095 0.000 1.083 231 L CA 0.601 55.497 54.840 0.093 0.000 0.790 231 L CB -0.029 42.132 42.059 0.171 0.000 0.942 231 L HN 0.115 nan 8.230 nan 0.000 0.452 232 E N 1.311 121.564 120.200 0.087 0.000 2.414 232 E HA 0.063 4.481 4.350 0.113 0.000 0.263 232 E C -0.620 176.014 176.600 0.056 0.000 1.000 232 E CA 0.593 57.039 56.400 0.078 0.000 0.914 232 E CB 0.497 30.240 29.700 0.072 0.000 0.948 232 E HN -0.105 nan 8.360 nan 0.000 0.444 233 K N 1.329 121.763 120.400 0.057 0.000 2.426 233 K HA 0.321 4.709 4.320 0.113 0.000 0.254 233 K C -1.087 175.558 176.600 0.074 0.000 0.936 233 K CA -0.580 55.739 56.287 0.053 0.000 0.801 233 K CB 1.256 33.778 32.500 0.038 0.000 1.139 233 K HN 0.543 nan 8.250 nan 0.000 0.424 234 S N 2.161 117.908 115.700 0.078 0.000 2.584 234 S HA 0.304 4.842 4.470 0.113 0.000 0.270 234 S C -0.654 174.047 174.600 0.168 0.000 1.346 234 S CA -0.378 57.878 58.200 0.093 0.000 1.018 234 S CB 0.481 63.717 63.200 0.059 0.000 0.899 234 S HN 0.511 nan 8.310 nan 0.000 0.542 235 Y N 0.166 120.444 120.300 -0.035 0.000 2.330 235 Y HA 0.379 4.997 4.550 0.114 0.000 0.324 235 Y C -0.569 175.295 175.900 -0.060 0.000 1.093 235 Y CA -0.843 57.228 58.100 -0.048 0.000 1.103 235 Y CB 1.387 39.813 38.460 -0.056 0.000 1.183 235 Y HN 0.938 nan 8.280 nan 0.000 0.433 236 E N 5.729 125.667 120.200 -0.437 0.000 2.313 236 E HA 0.436 4.854 4.350 0.113 0.000 0.276 236 E C -0.904 175.306 176.600 -0.650 0.000 1.031 236 E CA -0.369 55.792 56.400 -0.398 0.000 0.857 236 E CB 0.777 30.321 29.700 -0.261 0.000 1.040 236 E HN 0.751 nan 8.360 nan 0.000 0.408 237 L N 5.692 126.683 121.223 -0.386 0.000 2.479 237 L HA 0.251 4.659 4.340 0.113 0.000 0.249 237 L C -1.134 175.576 176.870 -0.267 0.000 1.178 237 L CA -1.634 52.997 54.840 -0.349 0.000 0.811 237 L CB 0.266 42.189 42.059 -0.226 0.000 1.187 237 L HN 0.641 nan 8.230 nan 0.000 0.480 238 P HA -0.140 nan 4.420 nan 0.000 0.216 238 P C -0.134 177.101 177.300 -0.109 0.000 1.150 238 P CA 1.404 64.419 63.100 -0.141 0.000 0.837 238 P CB 0.291 31.924 31.700 -0.112 0.000 0.786 239 D N -0.686 119.653 120.400 -0.102 0.000 2.686 239 D HA 0.471 5.179 4.640 0.113 0.000 0.249 239 D C -0.580 175.677 176.300 -0.071 0.000 1.260 239 D CA -0.191 53.765 54.000 -0.073 0.000 0.910 239 D CB 1.996 42.767 40.800 -0.049 0.000 1.323 239 D HN 0.171 nan 8.370 nan 0.000 0.561 240 G N 2.472 111.234 108.800 -0.063 0.000 2.345 240 G HA2 0.021 4.049 3.960 0.113 0.000 0.310 240 G HA3 0.021 4.049 3.960 0.113 0.000 0.310 240 G C -1.022 173.855 174.900 -0.037 0.000 1.476 240 G CA -0.929 44.152 45.100 -0.031 0.000 0.978 240 G HN 0.466 nan 8.290 nan 0.000 0.656 241 Q N -0.204 119.598 119.800 0.003 0.000 2.369 241 Q HA 0.259 4.667 4.340 0.113 0.000 0.295 241 Q C 0.563 176.556 176.000 -0.012 0.000 1.075 241 Q CA -0.064 55.742 55.803 0.006 0.000 0.941 241 Q CB 0.778 29.540 28.738 0.041 0.000 1.260 241 Q HN 0.571 nan 8.270 nan 0.000 0.417 242 V N 6.517 126.421 119.914 -0.018 0.000 2.485 242 V HA -0.005 4.183 4.120 0.113 0.000 0.287 242 V C 0.729 176.824 176.094 0.001 0.000 1.022 242 V CA 0.359 62.647 62.300 -0.019 0.000 1.067 242 V CB -0.639 31.177 31.823 -0.012 0.000 0.967 242 V HN 0.625 nan 8.190 nan 0.000 0.479 243 I N 2.773 123.330 120.570 -0.021 0.000 3.210 243 I HA 0.791 5.029 4.170 0.113 0.000 0.316 243 I C 0.016 176.130 176.117 -0.004 0.000 1.067 243 I CA -0.362 60.865 61.300 -0.121 0.000 1.047 243 I CB 1.950 39.641 38.000 -0.515 0.000 1.352 243 I HN 0.452 nan 8.210 nan 0.000 0.565 244 T N 4.418 119.004 114.554 0.053 0.000 2.991 244 T HA 0.581 4.999 4.350 0.113 0.000 0.303 244 T C -0.509 174.291 174.700 0.166 0.000 1.015 244 T CA -0.364 61.803 62.100 0.112 0.000 1.007 244 T CB 1.552 70.493 68.868 0.122 0.000 1.034 244 T HN 0.587 nan 8.240 nan 0.000 0.446 245 I N 0.220 120.855 120.570 0.109 0.000 2.466 245 I HA 0.833 5.071 4.170 0.113 0.000 0.289 245 I C 0.303 176.466 176.117 0.077 0.000 1.026 245 I CA -0.807 60.557 61.300 0.106 0.000 1.078 245 I CB 1.162 39.200 38.000 0.063 0.000 1.249 245 I HN 0.754 nan 8.210 nan 0.000 0.429 246 G N 4.759 113.598 108.800 0.065 0.000 2.472 246 G HA2 -0.031 3.997 3.960 0.113 0.000 0.199 246 G HA3 -0.031 3.997 3.960 0.113 0.000 0.199 246 G C 0.839 175.765 174.900 0.043 0.000 1.547 246 G CA 0.103 45.251 45.100 0.080 0.000 0.701 246 G HN 0.637 nan 8.290 nan 0.000 0.623 247 N N 0.744 119.416 118.700 -0.048 0.000 2.223 247 N HA -0.106 4.702 4.740 0.113 0.000 0.185 247 N C 2.036 177.195 175.510 -0.586 0.000 1.016 247 N CA 1.271 54.174 53.050 -0.245 0.000 0.863 247 N CB 0.096 38.490 38.487 -0.154 0.000 0.983 247 N HN 0.173 nan 8.380 nan 0.000 0.429 248 E N 0.935 120.956 120.200 -0.299 0.000 2.086 248 E HA -0.202 4.216 4.350 0.113 0.000 0.205 248 E C 2.009 178.473 176.600 -0.225 0.000 1.027 248 E CA 1.369 57.624 56.400 -0.243 0.000 0.830 248 E CB -0.370 29.267 29.700 -0.106 0.000 0.751 248 E HN 0.416 nan 8.360 nan 0.000 0.456 249 R N -0.356 120.105 120.500 -0.066 0.000 2.159 249 R HA -0.129 4.279 4.340 0.113 0.000 0.237 249 R C 2.309 178.744 176.300 0.225 0.000 1.131 249 R CA 1.580 57.793 56.100 0.189 0.000 0.982 249 R CB -0.436 30.116 30.300 0.420 0.000 0.868 249 R HN 0.412 nan 8.270 nan 0.000 0.453 250 F N -1.199 118.763 119.950 0.020 0.000 2.500 250 F HA 0.305 4.900 4.527 0.113 0.000 0.285 250 F C 2.155 177.962 175.800 0.013 0.000 1.088 250 F CA -0.481 57.410 58.000 -0.183 0.000 1.432 250 F CB -0.443 38.334 39.000 -0.371 0.000 1.131 250 F HN -0.343 nan 8.300 nan 0.000 0.582 251 R N 1.154 121.435 120.500 -0.365 0.000 2.113 251 R HA -0.226 4.182 4.340 0.113 0.000 0.244 251 R C 2.371 178.688 176.300 0.029 0.000 1.142 251 R CA 2.536 58.552 56.100 -0.141 0.000 0.953 251 R CB -1.114 28.984 30.300 -0.337 0.000 0.860 251 R HN 0.662 nan 8.270 nan 0.000 0.438 252 C N -1.087 118.241 119.300 0.046 0.000 2.436 252 C HA 0.049 4.577 4.460 0.113 0.000 0.277 252 C C -0.530 174.429 174.990 -0.051 0.000 1.241 252 C CA 0.290 59.383 59.018 0.124 0.000 1.721 252 C CB -1.639 26.189 27.740 0.146 0.000 2.043 252 C HN 0.242 nan 8.230 nan 0.000 0.472 253 P HA -0.050 nan 4.420 nan 0.000 0.221 253 P C 1.516 178.826 177.300 0.017 0.000 1.150 253 P CA 1.727 64.674 63.100 -0.256 0.000 0.800 253 P CB -0.196 31.269 31.700 -0.391 0.000 0.787 254 E N 0.992 121.263 120.200 0.117 0.000 2.130 254 E HA -0.218 4.200 4.350 0.113 0.000 0.196 254 E C 1.737 178.419 176.600 0.136 0.000 0.998 254 E CA 1.692 58.204 56.400 0.186 0.000 0.806 254 E CB -1.195 28.566 29.700 0.102 0.000 0.738 254 E HN 0.083 nan 8.360 nan 0.000 0.459 255 A N -0.059 122.806 122.820 0.075 0.000 2.259 255 A HA -0.044 4.344 4.320 0.113 0.000 0.212 255 A C 1.987 179.492 177.584 -0.131 0.000 1.178 255 A CA 0.738 52.749 52.037 -0.044 0.000 0.734 255 A CB -0.602 18.337 19.000 -0.103 0.000 0.774 255 A HN 0.359 nan 8.150 nan 0.000 0.481 256 L N -2.315 118.811 121.223 -0.161 0.000 2.156 256 L HA -0.066 4.342 4.340 0.113 0.000 0.208 256 L C 1.988 178.640 176.870 -0.364 0.000 1.095 256 L CA 1.051 55.700 54.840 -0.319 0.000 0.770 256 L CB -0.332 41.427 42.059 -0.500 0.000 0.914 256 L HN 0.483 nan 8.230 nan 0.000 0.439 257 F N -1.135 118.788 119.950 -0.045 0.000 2.473 257 F HA 0.068 4.663 4.527 0.113 0.000 0.294 257 F C 1.211 176.974 175.800 -0.061 0.000 1.103 257 F CA 0.228 58.249 58.000 0.035 0.000 1.442 257 F CB 0.128 39.132 39.000 0.006 0.000 1.097 257 F HN -0.032 nan 8.300 nan 0.000 0.547 258 Q N 0.881 120.648 119.800 -0.054 0.000 2.425 258 Q HA 0.192 4.600 4.340 0.113 0.000 0.254 258 Q C -2.044 173.771 176.000 -0.309 0.000 1.032 258 Q CA -1.658 53.970 55.803 -0.292 0.000 0.798 258 Q CB 1.668 29.990 28.738 -0.692 0.000 1.210 258 Q HN 0.022 nan 8.270 nan 0.000 0.491 259 P HA -0.118 nan 4.420 nan 0.000 0.225 259 P C 1.053 178.240 177.300 -0.188 0.000 1.156 259 P CA 0.862 63.852 63.100 -0.183 0.000 0.787 259 P CB 0.437 32.061 31.700 -0.126 0.000 0.802 260 S N -1.107 114.444 115.700 -0.248 0.000 2.400 260 S HA -0.191 4.347 4.470 0.113 0.000 0.232 260 S C 1.558 176.128 174.600 -0.051 0.000 1.025 260 S CA 1.210 59.307 58.200 -0.172 0.000 0.993 260 S CB -1.503 61.569 63.200 -0.214 0.000 0.808 260 S HN 0.013 nan 8.310 nan 0.000 0.478 261 F N 1.885 121.733 119.950 -0.170 0.000 2.146 261 F HA 0.166 4.762 4.527 0.115 0.000 0.298 261 F C 2.102 177.735 175.800 -0.278 0.000 1.096 261 F CA -0.112 57.752 58.000 -0.227 0.000 1.275 261 F CB -1.091 37.646 39.000 -0.439 0.000 1.008 261 F HN 0.163 nan 8.300 nan 0.000 0.480 262 L N -0.857 120.279 121.223 -0.144 0.000 2.217 262 L HA 0.123 4.531 4.340 0.113 0.000 0.211 262 L C 1.531 178.392 176.870 -0.014 0.000 1.107 262 L CA 0.908 55.676 54.840 -0.120 0.000 0.783 262 L CB -0.940 41.033 42.059 -0.144 0.000 0.919 262 L HN 0.366 nan 8.230 nan 0.000 0.442 263 G N 1.096 109.886 108.800 -0.015 0.000 2.255 263 G HA2 -0.228 3.800 3.960 0.113 0.000 0.239 263 G HA3 -0.228 3.800 3.960 0.113 0.000 0.239 263 G C -0.132 174.757 174.900 -0.017 0.000 1.083 263 G CA 0.272 45.373 45.100 0.002 0.000 0.826 263 G HN 0.340 nan 8.290 nan 0.000 0.493 264 M N -1.698 117.877 119.600 -0.042 0.000 2.572 264 M HA 0.784 5.332 4.480 0.113 0.000 0.299 264 M C 0.070 176.341 176.300 -0.048 0.000 1.205 264 M CA -1.154 54.121 55.300 -0.041 0.000 0.876 264 M CB 1.533 34.105 32.600 -0.045 0.000 1.728 264 M HN 0.219 nan 8.290 nan 0.000 0.458 265 E N 1.140 121.318 120.200 -0.037 0.000 1.972 265 E HA 0.441 4.859 4.350 0.113 0.000 0.292 265 E C -0.952 175.623 176.600 -0.042 0.000 1.193 265 E CA -0.193 56.186 56.400 -0.035 0.000 1.228 265 E CB 0.268 29.954 29.700 -0.023 0.000 1.167 265 E HN 0.643 nan 8.360 nan 0.000 0.479 266 S N 1.586 117.253 115.700 -0.055 0.000 2.618 266 S HA 0.515 5.053 4.470 0.113 0.000 0.277 266 S C -0.524 174.034 174.600 -0.070 0.000 1.138 266 S CA -0.823 57.339 58.200 -0.063 0.000 0.844 266 S CB 1.010 64.165 63.200 -0.074 0.000 1.127 266 S HN 0.591 nan 8.310 nan 0.000 0.474 267 C N 1.322 120.576 119.300 -0.077 0.000 2.396 267 C HA 0.829 5.357 4.460 0.113 0.000 0.359 267 C C 1.320 176.229 174.990 -0.136 0.000 1.307 267 C CA -0.412 58.550 59.018 -0.094 0.000 2.392 267 C CB 0.255 27.942 27.740 -0.089 0.000 2.245 267 C HN 0.935 nan 8.230 nan 0.000 0.615 268 G N 0.026 108.699 108.800 -0.213 0.000 2.410 268 G HA2 0.509 4.537 3.960 0.113 0.000 0.330 268 G HA3 0.509 4.537 3.960 0.113 0.000 0.330 268 G C 0.548 175.230 174.900 -0.364 0.000 1.142 268 G CA -0.400 44.577 45.100 -0.205 0.000 0.902 268 G HN 0.607 nan 8.290 nan 0.000 0.491 269 I N 1.188 121.578 120.570 -0.300 0.000 2.229 269 I HA -0.288 3.950 4.170 0.113 0.000 0.250 269 I C 2.831 178.879 176.117 -0.115 0.000 1.096 269 I CA 1.860 62.986 61.300 -0.289 0.000 1.358 269 I CB -0.317 37.368 38.000 -0.524 0.000 1.047 269 I HN 0.758 nan 8.210 nan 0.000 0.422 270 H N 0.030 119.183 119.070 0.138 0.000 2.290 270 H HA -0.159 4.467 4.556 0.117 0.000 0.298 270 H C 1.898 177.310 175.328 0.140 0.000 1.087 270 H CA 2.000 58.165 56.048 0.196 0.000 1.291 270 H CB -0.922 28.990 29.762 0.250 0.000 1.369 270 H HN 0.449 nan 8.280 nan 0.000 0.492 271 E N 0.258 120.053 120.200 -0.675 0.000 2.112 271 E HA -0.056 4.362 4.350 0.113 0.000 0.190 271 E C 2.260 178.850 176.600 -0.016 0.000 0.979 271 E CA 1.210 57.482 56.400 -0.214 0.000 0.814 271 E CB 0.147 29.703 29.700 -0.240 0.000 0.762 271 E HN 0.507 nan 8.360 nan 0.000 0.460 272 T N 0.494 114.988 114.554 -0.101 0.000 2.778 272 T HA -0.160 4.258 4.350 0.113 0.000 0.269 272 T C 1.868 176.558 174.700 -0.017 0.000 1.050 272 T CA 1.682 63.751 62.100 -0.052 0.000 1.137 272 T CB -0.358 68.454 68.868 -0.093 0.000 0.860 272 T HN 0.196 nan 8.240 nan 0.000 0.468 273 T N 1.565 116.121 114.554 0.003 0.000 2.812 273 T HA 0.016 4.434 4.350 0.113 0.000 0.264 273 T C 1.514 176.249 174.700 0.058 0.000 1.042 273 T CA 0.698 62.811 62.100 0.021 0.000 1.140 273 T CB -0.463 68.437 68.868 0.054 0.000 0.870 273 T HN 0.362 nan 8.240 nan 0.000 0.445 274 F N 2.828 122.773 119.950 -0.008 0.000 2.069 274 F HA -0.095 4.510 4.527 0.130 0.000 0.298 274 F C 2.051 177.850 175.800 -0.001 0.000 1.113 274 F CA 1.321 59.346 58.000 0.041 0.000 1.214 274 F CB -0.602 38.452 39.000 0.089 0.000 0.978 274 F HN 0.122 nan 8.300 nan 0.000 0.474 275 N N -0.532 118.179 118.700 0.019 0.000 2.381 275 N HA -0.143 4.665 4.740 0.113 0.000 0.182 275 N C 1.876 177.310 175.510 -0.126 0.000 1.025 275 N CA 1.040 54.035 53.050 -0.091 0.000 0.888 275 N CB -0.105 38.392 38.487 0.017 0.000 0.965 275 N HN 0.270 nan 8.380 nan 0.000 0.438 276 S N 1.432 117.068 115.700 -0.106 0.000 2.345 276 S HA -0.014 4.524 4.470 0.113 0.000 0.220 276 S C 2.066 176.554 174.600 -0.187 0.000 1.031 276 S CA 0.673 58.796 58.200 -0.128 0.000 0.996 276 S CB -0.108 63.035 63.200 -0.096 0.000 0.882 276 S HN 0.233 nan 8.310 nan 0.000 0.445 277 I N 1.677 122.105 120.570 -0.236 0.000 2.163 277 I HA -0.222 4.016 4.170 0.113 0.000 0.243 277 I C 2.283 178.238 176.117 -0.270 0.000 1.085 277 I CA 0.976 62.092 61.300 -0.307 0.000 1.347 277 I CB -0.381 37.309 38.000 -0.517 0.000 1.044 277 I HN 0.278 nan 8.210 nan 0.000 0.408 278 M N 0.458 119.866 119.600 -0.321 0.000 2.149 278 M HA -0.205 4.343 4.480 0.113 0.000 0.261 278 M C 2.053 178.270 176.300 -0.138 0.000 1.064 278 M CA 1.667 56.811 55.300 -0.260 0.000 1.102 278 M CB -1.234 31.142 32.600 -0.375 0.000 1.369 278 M HN 0.189 nan 8.290 nan 0.000 0.408 279 K N -0.747 119.577 120.400 -0.127 0.000 2.442 279 K HA -0.019 4.369 4.320 0.113 0.000 0.198 279 K C 0.640 177.246 176.600 0.009 0.000 1.042 279 K CA 0.045 56.306 56.287 -0.044 0.000 0.958 279 K CB -0.064 32.397 32.500 -0.065 0.000 0.766 279 K HN 0.287 nan 8.250 nan 0.000 0.474 280 C N 1.460 120.719 119.300 -0.069 0.000 2.362 280 C HA 0.119 4.647 4.460 0.113 0.000 0.363 280 C C 0.502 175.486 174.990 -0.010 0.000 1.220 280 C CA -1.311 57.700 59.018 -0.012 0.000 2.379 280 C CB 0.775 28.457 27.740 -0.097 0.000 2.351 280 C HN 0.411 nan 8.230 nan 0.000 0.582 281 D N 0.880 121.274 120.400 -0.010 0.000 2.520 281 D HA -0.044 4.664 4.640 0.113 0.000 0.243 281 D C 1.396 177.655 176.300 -0.068 0.000 1.160 281 D CA 0.236 54.203 54.000 -0.054 0.000 0.877 281 D CB 0.893 41.620 40.800 -0.122 0.000 1.150 281 D HN 0.459 nan 8.370 nan 0.000 0.494 282 V N 1.983 121.872 119.914 -0.042 0.000 2.428 282 V HA -0.279 3.909 4.120 0.113 0.000 0.255 282 V C 1.461 177.543 176.094 -0.020 0.000 1.080 282 V CA 1.980 64.267 62.300 -0.022 0.000 1.083 282 V CB -0.334 31.482 31.823 -0.012 0.000 0.665 282 V HN 0.435 nan 8.190 nan 0.000 0.461 283 D N 0.971 121.341 120.400 -0.051 0.000 2.149 283 D HA 0.018 4.726 4.640 0.113 0.000 0.206 283 D C 2.224 178.486 176.300 -0.063 0.000 0.967 283 D CA 1.820 55.791 54.000 -0.048 0.000 0.848 283 D CB -0.200 40.561 40.800 -0.065 0.000 0.998 283 D HN 0.709 nan 8.370 nan 0.000 0.474 284 I N -0.459 120.020 120.570 -0.152 0.000 2.361 284 I HA -0.156 4.082 4.170 0.113 0.000 0.251 284 I C 2.120 178.203 176.117 -0.057 0.000 1.133 284 I CA 0.877 62.069 61.300 -0.179 0.000 1.413 284 I CB -0.248 37.496 38.000 -0.426 0.000 1.073 284 I HN -0.219 nan 8.210 nan 0.000 0.424 285 R N 1.523 121.993 120.500 -0.050 0.000 2.178 285 R HA -0.269 4.139 4.340 0.113 0.000 0.257 285 R C 2.371 178.740 176.300 0.114 0.000 1.163 285 R CA 2.347 58.439 56.100 -0.013 0.000 0.981 285 R CB -0.628 29.698 30.300 0.042 0.000 0.878 285 R HN 0.515 nan 8.270 nan 0.000 0.454 286 K N 0.487 120.964 120.400 0.129 0.000 2.063 286 K HA -0.159 4.229 4.320 0.113 0.000 0.208 286 K C 0.855 177.554 176.600 0.166 0.000 1.048 286 K CA 1.711 58.100 56.287 0.170 0.000 0.928 286 K CB 0.117 32.676 32.500 0.098 0.000 0.713 286 K HN 0.169 nan 8.250 nan 0.000 0.442 287 D N 0.075 120.540 120.400 0.109 0.000 2.368 287 D HA 0.047 4.755 4.640 0.113 0.000 0.218 287 D C 1.416 177.753 176.300 0.062 0.000 1.112 287 D CA 0.089 54.144 54.000 0.092 0.000 0.834 287 D CB 0.514 41.362 40.800 0.081 0.000 0.953 287 D HN 0.236 nan 8.370 nan 0.000 0.505 288 L N -0.453 120.783 121.223 0.022 0.000 2.102 288 L HA -0.100 4.308 4.340 0.113 0.000 0.202 288 L C 2.167 179.000 176.870 -0.063 0.000 1.076 288 L CA 0.712 55.514 54.840 -0.063 0.000 0.761 288 L CB -0.539 41.414 42.059 -0.176 0.000 0.921 288 L HN -0.013 nan 8.230 nan 0.000 0.444 289 Y N 0.857 121.180 120.300 0.039 0.000 2.053 289 Y HA -0.270 4.350 4.550 0.117 0.000 0.277 289 Y C 2.668 178.597 175.900 0.048 0.000 1.159 289 Y CA 1.498 59.629 58.100 0.053 0.000 1.125 289 Y CB -0.864 37.631 38.460 0.058 0.000 0.969 289 Y HN 0.121 nan 8.280 nan 0.000 0.492 290 A N -0.657 122.297 122.820 0.223 0.000 2.248 290 A HA -0.084 4.304 4.320 0.113 0.000 0.210 290 A C 0.854 178.492 177.584 0.091 0.000 1.174 290 A CA 1.141 53.258 52.037 0.133 0.000 0.750 290 A CB -0.467 18.596 19.000 0.105 0.000 0.780 290 A HN 0.488 nan 8.150 nan 0.000 0.478 291 N N 0.327 119.073 118.700 0.077 0.000 2.646 291 N HA 0.065 4.873 4.740 0.113 0.000 0.296 291 N C -1.135 174.396 175.510 0.035 0.000 1.886 291 N CA -0.020 53.058 53.050 0.047 0.000 0.855 291 N CB 0.859 39.362 38.487 0.028 0.000 1.336 291 N HN 0.118 nan 8.380 nan 0.000 0.496 292 T N 0.684 115.270 114.554 0.053 0.000 2.853 292 T HA 0.187 4.605 4.350 0.113 0.000 0.298 292 T C 0.700 175.427 174.700 0.044 0.000 0.978 292 T CA 0.143 62.270 62.100 0.045 0.000 1.152 292 T CB 1.406 70.318 68.868 0.074 0.000 0.914 292 T HN -0.141 nan 8.240 nan 0.000 0.539 293 V N 4.418 124.350 119.914 0.030 0.000 2.667 293 V HA 0.511 4.699 4.120 0.113 0.000 0.308 293 V C -0.291 175.824 176.094 0.035 0.000 1.048 293 V CA -0.969 61.349 62.300 0.030 0.000 0.928 293 V CB 1.825 33.657 31.823 0.014 0.000 1.004 293 V HN 0.585 nan 8.190 nan 0.000 0.444 294 L N 3.452 124.699 121.223 0.040 0.000 2.334 294 L HA 0.846 5.254 4.340 0.113 0.000 0.276 294 L C 0.141 177.029 176.870 0.030 0.000 1.014 294 L CA 0.529 55.392 54.840 0.038 0.000 0.815 294 L CB 2.016 44.107 42.059 0.052 0.000 1.268 294 L HN 0.969 nan 8.230 nan 0.000 0.428 295 S N 0.325 116.039 115.700 0.023 0.000 2.688 295 S HA 0.939 5.477 4.470 0.113 0.000 0.275 295 S C -0.311 174.294 174.600 0.008 0.000 1.175 295 S CA -0.382 57.830 58.200 0.019 0.000 0.818 295 S CB 1.189 64.406 63.200 0.028 0.000 1.157 295 S HN 1.532 nan 8.310 nan 0.000 0.482 296 G N -0.524 108.278 108.800 0.002 0.000 2.785 296 G HA2 0.259 4.287 3.960 0.113 0.000 0.685 296 G HA3 0.259 4.287 3.960 0.113 0.000 0.685 296 G C 0.728 175.602 174.900 -0.044 0.000 1.480 296 G CA -0.019 45.073 45.100 -0.014 0.000 0.915 296 G HN 1.826 nan 8.290 nan 0.000 0.576 297 G N -1.070 107.691 108.800 -0.066 0.000 2.403 297 G HA2 0.151 4.179 3.960 0.113 0.000 0.216 297 G HA3 0.151 4.179 3.960 0.113 0.000 0.216 297 G C 1.595 176.411 174.900 -0.141 0.000 1.154 297 G CA 1.932 46.967 45.100 -0.110 0.000 0.784 297 G HN 1.358 nan 8.290 nan 0.000 0.538 298 T N 1.189 115.691 114.554 -0.086 0.000 3.194 298 T HA 0.032 4.450 4.350 0.113 0.000 0.251 298 T C 2.435 177.164 174.700 0.049 0.000 1.132 298 T CA 1.251 63.327 62.100 -0.040 0.000 1.028 298 T CB -0.098 68.804 68.868 0.057 0.000 0.976 298 T HN 0.505 nan 8.240 nan 0.000 0.535 299 T N -0.224 114.331 114.554 0.001 0.000 3.055 299 T HA 0.130 4.548 4.350 0.113 0.000 0.265 299 T C 1.756 176.483 174.700 0.045 0.000 1.111 299 T CA 0.210 62.345 62.100 0.058 0.000 1.118 299 T CB -0.497 68.391 68.868 0.034 0.000 0.909 299 T HN 0.289 nan 8.240 nan 0.000 0.501 300 M N 0.646 120.166 119.600 -0.134 0.000 2.700 300 M HA 0.135 4.683 4.480 0.113 0.000 0.249 300 M C -0.553 175.685 176.300 -0.103 0.000 1.082 300 M CA 0.344 55.555 55.300 -0.149 0.000 1.077 300 M CB -0.557 31.921 32.600 -0.203 0.000 1.477 300 M HN 0.255 nan 8.290 nan 0.000 0.529 301 Y N 0.890 121.236 120.300 0.077 0.000 2.496 301 Y HA 0.154 4.771 4.550 0.112 0.000 0.334 301 Y C -1.920 174.068 175.900 0.148 0.000 1.080 301 Y CA -2.480 55.692 58.100 0.119 0.000 1.355 301 Y CB -0.632 37.907 38.460 0.131 0.000 1.193 301 Y HN 0.022 nan 8.280 nan 0.000 0.523 302 P HA 0.024 nan 4.420 nan 0.000 0.267 302 P C 0.850 178.327 177.300 0.294 0.000 1.201 302 P CA 1.676 64.924 63.100 0.247 0.000 0.775 302 P CB 0.616 32.443 31.700 0.212 0.000 0.854 303 G N 1.944 110.874 108.800 0.216 0.000 2.225 303 G HA2 -0.344 3.684 3.960 0.113 0.000 0.254 303 G HA3 -0.344 3.684 3.960 0.113 0.000 0.254 303 G C 0.977 175.968 174.900 0.151 0.000 0.988 303 G CA 0.255 45.467 45.100 0.186 0.000 0.625 303 G HN 0.566 nan 8.290 nan 0.000 0.527 304 I N 1.019 121.702 120.570 0.188 0.000 2.361 304 I HA 0.066 4.304 4.170 0.113 0.000 0.251 304 I C 2.850 179.068 176.117 0.169 0.000 1.133 304 I CA 2.173 63.602 61.300 0.215 0.000 1.413 304 I CB -0.178 37.976 38.000 0.256 0.000 1.073 304 I HN 0.403 nan 8.210 nan 0.000 0.424 305 A N 0.437 123.333 122.820 0.127 0.000 1.855 305 A HA -0.241 4.147 4.320 0.113 0.000 0.215 305 A C 1.832 179.463 177.584 0.077 0.000 1.191 305 A CA 2.156 54.253 52.037 0.101 0.000 0.613 305 A CB -0.889 18.160 19.000 0.082 0.000 0.829 305 A HN 0.460 nan 8.150 nan 0.000 0.442 306 D N -0.908 119.529 120.400 0.061 0.000 2.117 306 D HA -0.146 4.562 4.640 0.113 0.000 0.197 306 D C 2.088 178.395 176.300 0.011 0.000 0.987 306 D CA 1.573 55.594 54.000 0.035 0.000 0.829 306 D CB -0.161 40.657 40.800 0.030 0.000 0.961 306 D HN 0.381 nan 8.370 nan 0.000 0.460 307 R N 0.416 120.919 120.500 0.005 0.000 2.094 307 R HA -0.169 4.239 4.340 0.113 0.000 0.239 307 R C 1.979 178.241 176.300 -0.064 0.000 1.137 307 R CA 1.491 57.547 56.100 -0.074 0.000 0.943 307 R CB -0.570 29.671 30.300 -0.099 0.000 0.850 307 R HN 0.170 nan 8.270 nan 0.000 0.433 308 M N 0.395 120.034 119.600 0.064 0.000 2.254 308 M HA -0.059 4.489 4.480 0.113 0.000 0.265 308 M C 2.066 178.429 176.300 0.106 0.000 1.066 308 M CA 1.575 56.964 55.300 0.149 0.000 1.123 308 M CB -0.257 32.486 32.600 0.238 0.000 1.388 308 M HN 0.297 nan 8.290 nan 0.000 0.425 309 Q N 0.733 120.577 119.800 0.073 0.000 2.050 309 Q HA -0.256 4.152 4.340 0.113 0.000 0.202 309 Q C 2.058 178.076 176.000 0.030 0.000 0.980 309 Q CA 2.006 57.845 55.803 0.060 0.000 0.840 309 Q CB -0.466 28.301 28.738 0.048 0.000 0.898 309 Q HN 0.644 nan 8.270 nan 0.000 0.424 310 K N 0.221 120.618 120.400 -0.004 0.000 2.026 310 K HA -0.175 4.213 4.320 0.113 0.000 0.208 310 K C 1.699 178.267 176.600 -0.054 0.000 1.048 310 K CA 1.417 57.680 56.287 -0.039 0.000 0.929 310 K CB -0.087 32.373 32.500 -0.067 0.000 0.713 310 K HN 0.166 nan 8.250 nan 0.000 0.439 311 E N 0.786 120.948 120.200 -0.064 0.000 2.110 311 E HA -0.149 4.269 4.350 0.113 0.000 0.193 311 E C 2.183 178.810 176.600 0.044 0.000 0.988 311 E CA 1.135 57.487 56.400 -0.079 0.000 0.804 311 E CB -0.158 29.483 29.700 -0.098 0.000 0.745 311 E HN 0.473 nan 8.360 nan 0.000 0.458 312 I N 0.846 121.484 120.570 0.114 0.000 2.439 312 I HA -0.167 4.071 4.170 0.113 0.000 0.251 312 I C 2.071 178.223 176.117 0.057 0.000 1.139 312 I CA 0.911 62.301 61.300 0.150 0.000 1.438 312 I CB -0.230 37.909 38.000 0.231 0.000 1.085 312 I HN -0.007 nan 8.210 nan 0.000 0.427 313 T N 0.805 115.366 114.554 0.013 0.000 3.035 313 T HA -0.003 4.415 4.350 0.113 0.000 0.268 313 T C 1.975 176.638 174.700 -0.062 0.000 1.109 313 T CA 1.027 63.108 62.100 -0.032 0.000 1.119 313 T CB -0.075 68.777 68.868 -0.027 0.000 0.900 313 T HN 0.446 nan 8.240 nan 0.000 0.503 314 A N 0.925 123.703 122.820 -0.071 0.000 2.015 314 A HA 0.127 4.515 4.320 0.113 0.000 0.219 314 A C 2.032 179.536 177.584 -0.134 0.000 1.163 314 A CA 0.998 52.975 52.037 -0.099 0.000 0.646 314 A CB -0.376 18.553 19.000 -0.119 0.000 0.806 314 A HN 0.524 nan 8.150 nan 0.000 0.448 315 L N -2.014 119.112 121.223 -0.162 0.000 2.500 315 L HA 0.343 4.751 4.340 0.113 0.000 0.219 315 L C 1.234 177.857 176.870 -0.411 0.000 1.057 315 L CA 0.268 54.881 54.840 -0.378 0.000 0.854 315 L CB -0.178 41.598 42.059 -0.471 0.000 1.078 315 L HN 0.261 nan 8.230 nan 0.000 0.480 316 A N 0.490 123.221 122.820 -0.149 0.000 2.304 316 A HA 0.616 5.004 4.320 0.113 0.000 0.301 316 A C -2.283 175.236 177.584 -0.107 0.000 1.132 316 A CA -1.228 50.771 52.037 -0.062 0.000 0.819 316 A CB -0.191 18.637 19.000 -0.286 0.000 1.094 316 A HN -0.079 nan 8.150 nan 0.000 0.492 317 P HA 0.039 nan 4.420 nan 0.000 0.266 317 P C 0.886 178.124 177.300 -0.105 0.000 1.193 317 P CA 0.391 63.451 63.100 -0.066 0.000 0.770 317 P CB 0.633 32.314 31.700 -0.031 0.000 0.836 318 S N -0.412 115.248 115.700 -0.067 0.000 2.474 318 S HA -0.121 4.417 4.470 0.113 0.000 0.235 318 S C 1.246 175.813 174.600 -0.054 0.000 0.997 318 S CA 1.249 59.413 58.200 -0.059 0.000 0.949 318 S CB -1.264 61.913 63.200 -0.039 0.000 0.766 318 S HN 0.617 nan 8.310 nan 0.000 0.517 319 T N 1.215 115.738 114.554 -0.051 0.000 3.380 319 T HA 0.364 4.782 4.350 0.113 0.000 0.250 319 T C 0.466 175.144 174.700 -0.037 0.000 1.082 319 T CA -0.438 61.642 62.100 -0.034 0.000 0.968 319 T CB -0.792 68.065 68.868 -0.018 0.000 1.027 319 T HN 0.532 nan 8.240 nan 0.000 0.575 320 M N 0.446 120.005 119.600 -0.068 0.000 2.271 320 M HA 0.425 4.973 4.480 0.113 0.000 0.285 320 M C -0.992 175.288 176.300 -0.033 0.000 1.059 320 M CA -1.185 54.086 55.300 -0.050 0.000 0.940 320 M CB 1.937 34.488 32.600 -0.082 0.000 1.636 320 M HN 0.082 nan 8.290 nan 0.000 0.460 321 K N 3.374 123.783 120.400 0.015 0.000 2.054 321 K HA 0.329 4.717 4.320 0.113 0.000 0.242 321 K C -0.249 176.381 176.600 0.051 0.000 1.157 321 K CA -0.417 55.885 56.287 0.025 0.000 1.079 321 K CB -0.463 32.055 32.500 0.030 0.000 1.331 321 K HN 0.586 nan 8.250 nan 0.000 0.317 322 I N 2.674 123.269 120.570 0.042 0.000 2.826 322 I HA -0.080 4.158 4.170 0.113 0.000 0.295 322 I C 0.464 176.626 176.117 0.075 0.000 1.213 322 I CA 0.818 62.167 61.300 0.082 0.000 1.436 322 I CB -0.307 37.730 38.000 0.061 0.000 1.348 322 I HN 0.752 nan 8.210 nan 0.000 0.570 323 K N 7.160 127.615 120.400 0.091 0.000 2.834 323 K HA 0.241 4.629 4.320 0.113 0.000 0.259 323 K C -1.296 175.348 176.600 0.074 0.000 1.158 323 K CA -0.533 55.796 56.287 0.070 0.000 1.068 323 K CB 0.777 33.313 32.500 0.061 0.000 1.324 323 K HN 0.323 nan 8.250 nan 0.000 0.552 324 I N 5.265 125.881 120.570 0.076 0.000 2.406 324 I HA 0.141 4.379 4.170 0.113 0.000 0.293 324 I C 0.373 176.528 176.117 0.064 0.000 1.101 324 I CA -0.494 60.852 61.300 0.078 0.000 1.334 324 I CB -0.426 37.629 38.000 0.092 0.000 1.421 324 I HN 0.364 nan 8.210 nan 0.000 0.513 325 I N 5.823 126.426 120.570 0.055 0.000 2.396 325 I HA 0.396 4.634 4.170 0.113 0.000 0.289 325 I C 0.659 176.804 176.117 0.048 0.000 1.056 325 I CA 0.213 61.541 61.300 0.046 0.000 1.365 325 I CB 0.862 38.884 38.000 0.036 0.000 1.407 325 I HN 0.655 nan 8.210 nan 0.000 0.509 326 A N 8.506 131.355 122.820 0.049 0.000 2.340 326 A HA 0.769 5.157 4.320 0.113 0.000 0.297 326 A C -2.456 175.152 177.584 0.040 0.000 1.195 326 A CA -1.374 50.692 52.037 0.047 0.000 0.769 326 A CB 0.394 19.429 19.000 0.057 0.000 1.163 326 A HN 0.522 nan 8.150 nan 0.000 0.472 327 P HA 0.210 nan 4.420 nan 0.000 0.271 327 P C -1.995 175.321 177.300 0.027 0.000 1.218 327 P CA -1.020 62.101 63.100 0.034 0.000 0.780 327 P CB 0.867 32.590 31.700 0.038 0.000 0.901 328 P HA -0.126 nan 4.420 nan 0.000 0.216 328 P C 0.505 177.806 177.300 0.002 0.000 1.150 328 P CA 1.466 64.576 63.100 0.017 0.000 0.837 328 P CB 0.321 32.035 31.700 0.023 0.000 0.786 329 E N 1.065 121.274 120.200 0.015 0.000 2.079 329 E HA 0.084 4.502 4.350 0.113 0.000 0.252 329 E C 0.740 177.337 176.600 -0.004 0.000 0.992 329 E CA -0.418 55.980 56.400 -0.002 0.000 0.829 329 E CB -0.291 29.441 29.700 0.052 0.000 1.158 329 E HN 0.166 nan 8.360 nan 0.000 0.435 330 R N 2.574 123.050 120.500 -0.040 0.000 2.466 330 R HA 0.303 4.711 4.340 0.113 0.000 0.279 330 R C 0.561 176.826 176.300 -0.058 0.000 0.976 330 R CA -0.243 55.842 56.100 -0.025 0.000 1.081 330 R CB 0.342 30.635 30.300 -0.011 0.000 1.215 330 R HN 0.097 nan 8.270 nan 0.000 0.546 331 K N 0.185 120.501 120.400 -0.140 0.000 2.121 331 K HA 0.084 4.472 4.320 0.113 0.000 0.203 331 K C 0.749 177.321 176.600 -0.047 0.000 1.041 331 K CA 0.740 56.917 56.287 -0.183 0.000 0.969 331 K CB 0.044 32.293 32.500 -0.418 0.000 0.799 331 K HN 0.049 nan 8.250 nan 0.000 0.456 332 Y N 1.781 122.109 120.300 0.048 0.000 2.583 332 Y HA 0.074 4.692 4.550 0.113 0.000 0.293 332 Y C 2.194 178.173 175.900 0.131 0.000 1.157 332 Y CA -0.265 57.889 58.100 0.091 0.000 1.315 332 Y CB -0.485 38.027 38.460 0.086 0.000 1.021 332 Y HN -0.012 nan 8.280 nan 0.000 0.536 333 S N -0.249 115.578 115.700 0.213 0.000 2.392 333 S HA -0.188 4.350 4.470 0.113 0.000 0.232 333 S C 2.218 176.911 174.600 0.155 0.000 1.041 333 S CA 1.635 59.932 58.200 0.161 0.000 1.026 333 S CB -0.512 62.747 63.200 0.097 0.000 0.845 333 S HN 0.305 nan 8.310 nan 0.000 0.465 334 V N -0.928 119.083 119.914 0.162 0.000 2.427 334 V HA -0.138 4.050 4.120 0.113 0.000 0.248 334 V C 1.758 177.945 176.094 0.156 0.000 1.051 334 V CA 1.503 63.886 62.300 0.137 0.000 1.048 334 V CB -0.650 31.249 31.823 0.128 0.000 0.666 334 V HN 0.676 nan 8.190 nan 0.000 0.456 335 W N 0.247 121.588 121.300 0.069 0.000 2.476 335 W HA -0.027 4.701 4.660 0.113 0.000 0.281 335 W C 2.159 178.696 176.519 0.030 0.000 1.230 335 W CA 0.886 58.254 57.345 0.038 0.000 1.287 335 W CB 0.123 29.590 29.460 0.011 0.000 1.108 335 W HN 0.086 nan 8.180 nan 0.000 0.567 336 I N 0.448 121.169 120.570 0.251 0.000 2.113 336 I HA -0.162 4.076 4.170 0.113 0.000 0.238 336 I C 2.614 178.713 176.117 -0.030 0.000 1.070 336 I CA 1.911 63.294 61.300 0.137 0.000 1.332 336 I CB -2.067 36.041 38.000 0.180 0.000 1.044 336 I HN 0.140 nan 8.210 nan 0.000 0.402 337 G N 0.753 109.556 108.800 0.005 0.000 2.469 337 G HA2 -0.219 3.809 3.960 0.113 0.000 0.219 337 G HA3 -0.219 3.809 3.960 0.113 0.000 0.219 337 G C 1.762 176.560 174.900 -0.171 0.000 1.150 337 G CA 1.082 46.167 45.100 -0.026 0.000 0.763 337 G HN 0.506 nan 8.290 nan 0.000 0.561 338 G N 0.491 109.164 108.800 -0.212 0.000 2.586 338 G HA2 -0.302 3.726 3.960 0.113 0.000 0.218 338 G HA3 -0.302 3.726 3.960 0.113 0.000 0.218 338 G C 2.093 176.709 174.900 -0.473 0.000 1.216 338 G CA 1.720 46.608 45.100 -0.352 0.000 0.786 338 G HN 0.504 nan 8.290 nan 0.000 0.583 339 S N -0.032 115.286 115.700 -0.636 0.000 2.400 339 S HA -0.045 4.493 4.470 0.113 0.000 0.232 339 S C 2.401 176.811 174.600 -0.316 0.000 1.025 339 S CA 1.096 58.959 58.200 -0.561 0.000 0.993 339 S CB -0.284 62.557 63.200 -0.598 0.000 0.808 339 S HN 0.388 nan 8.310 nan 0.000 0.478 340 I N 1.095 121.506 120.570 -0.265 0.000 2.113 340 I HA -0.194 4.044 4.170 0.113 0.000 0.238 340 I C 2.226 178.140 176.117 -0.339 0.000 1.070 340 I CA 1.218 62.385 61.300 -0.222 0.000 1.332 340 I CB -0.454 37.459 38.000 -0.144 0.000 1.044 340 I HN 0.294 nan 8.210 nan 0.000 0.402 341 L N 0.688 121.601 121.223 -0.517 0.000 2.043 341 L HA -0.244 4.164 4.340 0.113 0.000 0.212 341 L C 2.759 179.297 176.870 -0.552 0.000 1.075 341 L CA 1.542 55.912 54.840 -0.782 0.000 0.752 341 L CB -0.848 40.591 42.059 -1.033 0.000 0.891 341 L HN 0.286 nan 8.230 nan 0.000 0.432 342 A N -1.041 121.555 122.820 -0.373 0.000 2.121 342 A HA -0.099 4.289 4.320 0.113 0.000 0.218 342 A C 2.202 179.686 177.584 -0.167 0.000 1.154 342 A CA 1.464 53.371 52.037 -0.217 0.000 0.679 342 A CB -0.314 18.589 19.000 -0.162 0.000 0.795 342 A HN 0.388 nan 8.150 nan 0.000 0.458 343 S N -0.533 115.059 115.700 -0.180 0.000 2.634 343 S HA 0.342 4.880 4.470 0.113 0.000 0.221 343 S C 0.091 174.617 174.600 -0.123 0.000 0.952 343 S CA -0.093 58.036 58.200 -0.118 0.000 0.930 343 S CB -0.244 62.902 63.200 -0.090 0.000 0.780 343 S HN 0.416 nan 8.310 nan 0.000 0.498 344 L N 2.219 123.344 121.223 -0.163 0.000 2.295 344 L HA 0.288 4.696 4.340 0.113 0.000 0.281 344 L C 1.174 177.976 176.870 -0.114 0.000 1.018 344 L CA -0.477 54.303 54.840 -0.101 0.000 0.841 344 L CB 1.363 43.400 42.059 -0.036 0.000 1.218 344 L HN 0.169 nan 8.230 nan 0.000 0.424 345 S N -1.106 114.514 115.700 -0.135 0.000 2.493 345 S HA -0.166 4.372 4.470 0.113 0.000 0.243 345 S C 1.697 176.164 174.600 -0.221 0.000 0.991 345 S CA 1.206 59.293 58.200 -0.188 0.000 0.957 345 S CB -0.653 62.471 63.200 -0.126 0.000 0.756 345 S HN 0.793 nan 8.310 nan 0.000 0.521 346 T N -0.448 113.987 114.554 -0.197 0.000 2.867 346 T HA 0.033 4.451 4.350 0.113 0.000 0.268 346 T C 1.249 175.657 174.700 -0.486 0.000 1.057 346 T CA 0.759 62.676 62.100 -0.305 0.000 1.136 346 T CB -0.781 67.897 68.868 -0.316 0.000 0.874 346 T HN 0.445 nan 8.240 nan 0.000 0.466 347 F N 1.384 121.071 119.950 -0.438 0.000 2.558 347 F HA 0.181 4.774 4.527 0.111 0.000 0.298 347 F C 2.810 178.054 175.800 -0.926 0.000 1.119 347 F CA 0.099 57.740 58.000 -0.598 0.000 1.451 347 F CB -0.373 38.201 39.000 -0.710 0.000 1.091 347 F HN 0.064 nan 8.300 nan 0.000 0.563 348 Q N 0.704 119.999 119.800 -0.842 0.000 2.079 348 Q HA -0.170 4.238 4.340 0.113 0.000 0.200 348 Q C 1.382 177.107 176.000 -0.458 0.000 0.974 348 Q CA 1.248 56.411 55.803 -1.067 0.000 0.840 348 Q CB -0.277 28.152 28.738 -0.514 0.000 0.898 348 Q HN 0.363 nan 8.270 nan 0.000 0.430 349 Q N -0.450 119.183 119.800 -0.278 0.000 2.938 349 Q HA 0.115 4.523 4.340 0.113 0.000 0.343 349 Q C 0.563 176.496 176.000 -0.113 0.000 1.185 349 Q CA 0.010 55.739 55.803 -0.124 0.000 0.939 349 Q CB -0.071 28.599 28.738 -0.114 0.000 1.480 349 Q HN 0.378 nan 8.270 nan 0.000 0.442 350 M N -0.726 118.844 119.600 -0.050 0.000 1.612 350 M HA -0.000 4.548 4.480 0.113 0.000 0.337 350 M C -1.198 175.280 176.300 0.298 0.000 0.826 350 M CA -0.182 55.132 55.300 0.023 0.000 1.128 350 M CB 0.349 32.822 32.600 -0.212 0.000 2.258 350 M HN 0.254 nan 8.290 nan 0.000 0.857 351 W N 2.765 124.189 121.300 0.206 0.000 2.079 351 W HA 0.508 5.235 4.660 0.112 0.000 0.354 351 W C -0.399 176.283 176.519 0.272 0.000 1.302 351 W CA -1.098 56.465 57.345 0.364 0.000 1.281 351 W CB -0.998 28.661 29.460 0.331 0.000 1.165 351 W HN 0.063 nan 8.180 nan 0.000 0.603 352 I N 3.140 123.995 120.570 0.475 0.000 2.483 352 I HA -0.038 4.200 4.170 0.113 0.000 0.291 352 I C 0.914 177.202 176.117 0.284 0.000 1.112 352 I CA 0.306 61.809 61.300 0.339 0.000 1.350 352 I CB -0.321 37.897 38.000 0.363 0.000 1.419 352 I HN 0.377 nan 8.210 nan 0.000 0.523 353 S N 4.456 120.247 115.700 0.151 0.000 2.584 353 S HA 0.087 4.625 4.470 0.113 0.000 0.273 353 S C 1.227 175.653 174.600 -0.290 0.000 1.311 353 S CA -0.646 57.553 58.200 -0.002 0.000 1.034 353 S CB 1.248 64.474 63.200 0.042 0.000 0.939 353 S HN 0.674 nan 8.310 nan 0.000 0.513 354 K N 2.922 123.035 120.400 -0.478 0.000 2.089 354 K HA -0.223 4.165 4.320 0.113 0.000 0.210 354 K C 1.709 178.048 176.600 -0.436 0.000 1.048 354 K CA 2.183 57.979 56.287 -0.817 0.000 0.926 354 K CB -0.334 31.941 32.500 -0.375 0.000 0.714 354 K HN 0.628 nan 8.250 nan 0.000 0.448 355 Q N 0.473 120.141 119.800 -0.220 0.000 2.170 355 Q HA -0.098 4.310 4.340 0.113 0.000 0.203 355 Q C 1.763 177.700 176.000 -0.104 0.000 0.976 355 Q CA 1.786 57.516 55.803 -0.121 0.000 0.858 355 Q CB -0.032 28.667 28.738 -0.065 0.000 0.907 355 Q HN 0.507 nan 8.270 nan 0.000 0.433 356 E N -0.851 119.287 120.200 -0.103 0.000 2.285 356 E HA -0.141 4.277 4.350 0.113 0.000 0.194 356 E C 1.327 177.896 176.600 -0.052 0.000 0.997 356 E CA 0.527 56.898 56.400 -0.048 0.000 0.845 356 E CB -0.060 29.649 29.700 0.014 0.000 0.782 356 E HN 0.422 nan 8.360 nan 0.000 0.491 357 Y N 2.239 122.363 120.300 -0.294 0.000 2.314 357 Y HA -0.136 4.481 4.550 0.112 0.000 0.293 357 Y C 1.676 177.465 175.900 -0.185 0.000 1.129 357 Y CA 1.297 59.242 58.100 -0.257 0.000 1.201 357 Y CB 0.260 38.421 38.460 -0.498 0.000 0.999 357 Y HN -0.061 nan 8.280 nan 0.000 0.541 358 D N -0.129 120.223 120.400 -0.080 0.000 2.219 358 D HA -0.137 4.571 4.640 0.113 0.000 0.205 358 D C 1.703 177.938 176.300 -0.108 0.000 0.970 358 D CA 1.029 54.977 54.000 -0.087 0.000 0.851 358 D CB 0.100 40.862 40.800 -0.063 0.000 0.943 358 D HN 0.490 nan 8.370 nan 0.000 0.488 359 E N 0.698 120.838 120.200 -0.100 0.000 2.022 359 E HA 0.022 4.440 4.350 0.113 0.000 0.190 359 E C 2.205 178.737 176.600 -0.115 0.000 0.973 359 E CA 0.592 56.940 56.400 -0.086 0.000 0.816 359 E CB -0.453 29.214 29.700 -0.056 0.000 0.781 359 E HN 0.049 nan 8.360 nan 0.000 0.456 360 S N 0.040 115.669 115.700 -0.119 0.000 2.470 360 S HA 0.210 4.748 4.470 0.113 0.000 0.225 360 S C 1.126 175.599 174.600 -0.213 0.000 1.006 360 S CA 0.528 58.657 58.200 -0.120 0.000 0.934 360 S CB 0.026 63.190 63.200 -0.059 0.000 0.778 360 S HN 0.543 nan 8.310 nan 0.000 0.517 361 G N 1.864 110.417 108.800 -0.413 0.000 2.645 361 G HA2 -0.242 3.786 3.960 0.113 0.000 0.246 361 G HA3 -0.242 3.786 3.960 0.113 0.000 0.246 361 G C -2.020 172.568 174.900 -0.520 0.000 1.322 361 G CA -0.190 44.460 45.100 -0.751 0.000 0.898 361 G HN 0.220 nan 8.290 nan 0.000 0.573 362 P HA -0.155 nan 4.420 nan 0.000 0.218 362 P C 2.158 179.478 177.300 0.034 0.000 1.152 362 P CA 2.623 65.728 63.100 0.008 0.000 0.857 362 P CB -0.167 31.534 31.700 0.001 0.000 0.787 363 S N -1.165 114.522 115.700 -0.022 0.000 2.461 363 S HA -0.206 4.332 4.470 0.113 0.000 0.246 363 S C 1.609 176.229 174.600 0.032 0.000 1.007 363 S CA 0.685 58.885 58.200 0.001 0.000 0.976 363 S CB -1.093 62.092 63.200 -0.025 0.000 0.763 363 S HN -0.022 nan 8.310 nan 0.000 0.508 364 I N 1.557 122.163 120.570 0.059 0.000 3.456 364 I HA 0.133 4.371 4.170 0.113 0.000 0.291 364 I C 0.158 176.341 176.117 0.111 0.000 1.307 364 I CA 0.196 61.552 61.300 0.093 0.000 1.333 364 I CB -0.356 37.724 38.000 0.132 0.000 1.032 364 I HN 0.110 nan 8.210 nan 0.000 0.506 365 V N 0.000 119.970 119.914 0.093 0.000 2.409 365 V HA 0.000 4.188 4.120 0.113 0.000 0.244 365 V CA 0.000 62.346 62.300 0.076 0.000 1.235 365 V CB 0.000 31.866 31.823 0.073 0.000 1.184 365 V HN 0.000 nan 8.190 nan 0.000 0.556