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 3hgo_1_B DATA FIRST_RESID 11 DATA SEQUENCE PLFSPYKMGK FNLSHRVVLA PMTRCRALNN IPQAALGEYY EQRATAGGFL DATA SEQUENCE ITEGTMISPT SAGYPHVPGI FTKEQVREWK KIVDVVHAKG AVIFCQLWHV DATA SEQUENCE GRASHEVYQP AGAAPISSTE KPISNRWRIL MPDGTHGIYP KPRAIGTYEI DATA SEQUENCE SQVVEDYRRS ALNAIEAGFD GIEIHGAHGY LIDQFLKDGI NDRTDEYGGS DATA SEQUENCE LANRCKFITQ VVQAVVSAIG ADRVGVRVSP AIDYLDAMDS NPLSLGLAVV DATA SEQUENCE ERLNKIQLHS GSKLAYLHVT QPRXXXXXXX XXXXLGSEEE EARLMRTLRN DATA SEQUENCE AYQGTFICSG GYTRELGIEA VAQGDADLVS YGRLFISNPD LVMRIKLNAP DATA SEQUENCE LNKYNRKTFY TQDPVVGYTD YPFL 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.339 177.300 0.065 0.000 1.155 11 P CA 0.000 63.158 63.100 0.096 0.000 0.800 11 P CB 0.000 31.741 31.700 0.068 0.000 0.726 12 L N -0.689 120.555 121.223 0.035 0.000 2.261 12 L HA -0.035 4.307 4.340 0.002 0.000 0.216 12 L C 0.910 177.557 176.870 -0.372 0.000 1.114 12 L CA 1.192 55.931 54.840 -0.168 0.000 0.777 12 L CB -0.404 41.508 42.059 -0.245 0.000 0.910 12 L HN 0.030 nan 8.230 nan 0.000 0.440 13 F N -0.760 119.232 119.950 0.070 0.000 2.750 13 F HA 0.119 4.647 4.527 0.002 0.000 0.297 13 F C 1.127 176.983 175.800 0.093 0.000 1.138 13 F CA -0.590 57.467 58.000 0.095 0.000 1.346 13 F CB 0.013 39.048 39.000 0.057 0.000 0.965 13 F HN -0.084 nan 8.300 nan 0.000 0.514 14 S N -0.356 115.437 115.700 0.155 0.000 2.462 14 S HA 0.567 5.038 4.470 0.002 0.000 0.294 14 S C -2.706 171.968 174.600 0.122 0.000 1.144 14 S CA -1.845 56.435 58.200 0.134 0.000 1.088 14 S CB 1.489 64.754 63.200 0.109 0.000 1.009 14 S HN -0.148 nan 8.310 nan 0.000 0.484 15 P HA 0.133 nan 4.420 nan 0.000 0.269 15 P C -1.247 176.136 177.300 0.137 0.000 1.205 15 P CA 0.152 63.310 63.100 0.096 0.000 0.780 15 P CB 0.089 31.825 31.700 0.060 0.000 0.858 16 Y N 0.229 120.515 120.300 -0.023 0.000 2.482 16 Y HA 0.362 4.913 4.550 0.002 0.000 0.334 16 Y C -0.676 175.204 175.900 -0.034 0.000 1.091 16 Y CA -1.006 57.077 58.100 -0.029 0.000 1.027 16 Y CB 1.845 40.279 38.460 -0.044 0.000 1.306 16 Y HN 0.108 nan 8.280 nan 0.000 0.446 17 K N 6.916 126.874 120.400 -0.737 0.000 2.268 17 K HA 0.352 4.673 4.320 0.002 0.000 0.276 17 K C -0.735 175.591 176.600 -0.456 0.000 1.080 17 K CA -0.560 55.460 56.287 -0.446 0.000 0.910 17 K CB 0.606 32.903 32.500 -0.338 0.000 1.163 17 K HN 0.856 nan 8.250 nan 0.000 0.465 18 M N 5.459 125.023 119.600 -0.060 0.000 3.028 18 M HA 0.156 4.637 4.480 0.002 0.000 0.296 18 M C 0.358 176.714 176.300 0.093 0.000 1.314 18 M CA 0.403 55.779 55.300 0.126 0.000 1.383 18 M CB -0.114 32.562 32.600 0.126 0.000 1.128 18 M HN 0.972 nan 8.290 nan 0.000 0.544 19 G N 3.848 112.645 108.800 -0.005 0.000 2.543 19 G HA2 -0.389 3.573 3.960 0.002 0.000 0.286 19 G HA3 -0.389 3.573 3.960 0.002 0.000 0.286 19 G C 0.296 175.084 174.900 -0.187 0.000 1.153 19 G CA 0.574 45.635 45.100 -0.066 0.000 0.968 19 G HN 0.831 nan 8.290 nan 0.000 0.544 20 K N 0.349 120.510 120.400 -0.399 0.000 2.404 20 K HA 0.466 4.787 4.320 0.002 0.000 0.194 20 K C 0.151 176.435 176.600 -0.526 0.000 1.023 20 K CA 0.006 56.003 56.287 -0.482 0.000 1.094 20 K CB 0.091 32.258 32.500 -0.554 0.000 0.841 20 K HN 0.309 nan 8.250 nan 0.000 0.523 21 F N 2.087 122.015 119.950 -0.037 0.000 2.391 21 F HA 0.266 4.794 4.527 0.002 0.000 0.359 21 F C 0.665 176.419 175.800 -0.076 0.000 1.122 21 F CA -0.807 57.163 58.000 -0.051 0.000 1.120 21 F CB 0.809 39.764 39.000 -0.075 0.000 1.142 21 F HN 0.128 nan 8.300 nan 0.000 0.483 22 N N 5.700 124.458 118.700 0.097 0.000 2.401 22 N HA 0.531 5.272 4.740 0.002 0.000 0.255 22 N C -0.674 174.857 175.510 0.035 0.000 1.110 22 N CA -0.478 52.590 53.050 0.030 0.000 0.949 22 N CB 0.394 38.887 38.487 0.011 0.000 1.110 22 N HN 0.593 nan 8.380 nan 0.000 0.490 23 L N 1.382 122.615 121.223 0.018 0.000 2.307 23 L HA 0.351 4.692 4.340 0.002 0.000 0.282 23 L C 1.586 178.439 176.870 -0.029 0.000 1.051 23 L CA -0.691 54.131 54.840 -0.030 0.000 0.804 23 L CB 1.888 43.929 42.059 -0.030 0.000 1.197 23 L HN 0.733 nan 8.230 nan 0.000 0.431 24 S N 0.237 115.885 115.700 -0.087 0.000 2.501 24 S HA 0.023 4.494 4.470 0.002 0.000 0.220 24 S C 0.231 174.872 174.600 0.069 0.000 0.997 24 S CA 0.127 58.332 58.200 0.008 0.000 0.919 24 S CB -0.236 63.003 63.200 0.065 0.000 0.778 24 S HN 0.852 nan 8.310 nan 0.000 0.523 25 H N -1.799 117.289 119.070 0.031 0.000 3.017 25 H HA 0.665 5.222 4.556 0.002 0.000 0.346 25 H C 0.160 175.407 175.328 -0.135 0.000 1.286 25 H CA -1.214 54.770 56.048 -0.107 0.000 1.120 25 H CB 0.587 30.205 29.762 -0.240 0.000 1.860 25 H HN -0.245 nan 8.280 nan 0.000 0.542 26 R N 0.907 121.395 120.500 -0.020 0.000 2.297 26 R HA 0.173 4.514 4.340 0.002 0.000 0.197 26 R C -0.070 176.239 176.300 0.014 0.000 0.943 26 R CA 0.099 56.161 56.100 -0.064 0.000 1.038 26 R CB -0.144 30.069 30.300 -0.145 0.000 0.957 26 R HN 0.391 nan 8.270 nan 0.000 0.484 27 V N 2.802 122.804 119.914 0.147 0.000 2.403 27 V HA 0.052 4.173 4.120 0.002 0.000 0.265 27 V C 0.459 176.716 176.094 0.272 0.000 1.034 27 V CA -0.038 62.348 62.300 0.144 0.000 1.036 27 V CB 0.852 32.593 31.823 -0.138 0.000 1.032 27 V HN -0.178 nan 8.190 nan 0.000 0.478 28 V N 6.257 126.276 119.914 0.176 0.000 2.547 28 V HA 0.397 4.519 4.120 0.002 0.000 0.299 28 V C -0.076 176.064 176.094 0.077 0.000 1.040 28 V CA -0.829 61.487 62.300 0.027 0.000 0.913 28 V CB 1.894 33.581 31.823 -0.227 0.000 0.992 28 V HN 0.700 nan 8.190 nan 0.000 0.449 29 L N 4.810 125.926 121.223 -0.179 0.000 2.315 29 L HA 0.672 5.013 4.340 0.002 0.000 0.283 29 L C 0.541 177.237 176.870 -0.289 0.000 1.089 29 L CA 0.183 54.790 54.840 -0.388 0.000 0.833 29 L CB 0.292 41.877 42.059 -0.790 0.000 1.170 29 L HN 0.792 nan 8.230 nan 0.000 0.442 30 A N 7.972 130.713 122.820 -0.131 0.000 2.388 30 A HA 0.565 4.886 4.320 0.002 0.000 0.257 30 A C -2.303 175.203 177.584 -0.130 0.000 1.095 30 A CA -1.257 50.715 52.037 -0.108 0.000 0.791 30 A CB -0.553 18.413 19.000 -0.057 0.000 1.029 30 A HN 0.708 nan 8.150 nan 0.000 0.489 31 P HA 0.101 nan 4.420 nan 0.000 0.263 31 P C -0.898 176.318 177.300 -0.139 0.000 1.195 31 P CA 0.858 63.878 63.100 -0.134 0.000 0.762 31 P CB 0.292 31.872 31.700 -0.200 0.000 0.799 32 M N 2.127 121.683 119.600 -0.072 0.000 2.183 32 M HA 0.171 4.653 4.480 0.002 0.000 0.277 32 M C -0.118 176.138 176.300 -0.074 0.000 0.995 32 M CA -0.340 54.893 55.300 -0.112 0.000 0.969 32 M CB 2.379 34.900 32.600 -0.132 0.000 1.659 32 M HN 0.111 nan 8.290 nan 0.000 0.462 33 T N 3.451 117.931 114.554 -0.124 0.000 2.888 33 T HA 0.239 4.590 4.350 0.002 0.000 0.301 33 T C 0.973 175.677 174.700 0.006 0.000 1.001 33 T CA -0.014 62.059 62.100 -0.046 0.000 1.147 33 T CB 0.540 69.306 68.868 -0.171 0.000 0.931 33 T HN 0.536 nan 8.240 nan 0.000 0.541 34 R N 0.777 121.281 120.500 0.006 0.000 2.517 34 R HA 0.203 4.544 4.340 0.002 0.000 0.265 34 R C 0.645 176.920 176.300 -0.041 0.000 0.921 34 R CA -0.105 55.937 56.100 -0.097 0.000 1.054 34 R CB -0.834 29.328 30.300 -0.229 0.000 1.340 34 R HN 0.831 nan 8.270 nan 0.000 0.551 35 C N 1.780 121.118 119.300 0.064 0.000 4.350 35 C HA -0.121 4.340 4.460 0.002 0.000 0.302 35 C C 1.196 176.172 174.990 -0.023 0.000 1.390 35 C CA 0.623 59.713 59.018 0.120 0.000 2.016 35 C CB -1.949 25.953 27.740 0.269 0.000 1.271 35 C HN 0.394 nan 8.230 nan 0.000 0.760 36 R N 0.204 120.581 120.500 -0.204 0.000 2.397 36 R HA 0.416 4.757 4.340 0.002 0.000 0.241 36 R C 1.152 177.346 176.300 -0.175 0.000 0.914 36 R CA 0.867 56.769 56.100 -0.330 0.000 1.071 36 R CB 0.268 30.093 30.300 -0.792 0.000 1.116 36 R HN 0.630 nan 8.270 nan 0.000 0.524 37 A N 1.597 124.377 122.820 -0.066 0.000 3.056 37 A HA 0.240 4.561 4.320 0.002 0.000 0.274 37 A C -0.158 177.432 177.584 0.010 0.000 1.661 37 A CA -0.421 51.586 52.037 -0.050 0.000 1.363 37 A CB -0.743 18.235 19.000 -0.037 0.000 1.139 37 A HN 0.204 nan 8.150 nan 0.000 0.598 38 L N 1.173 122.352 121.223 -0.073 0.000 2.653 38 L HA -0.148 4.193 4.340 0.002 0.000 0.288 38 L C 0.826 177.747 176.870 0.085 0.000 1.243 38 L CA 0.569 55.347 54.840 -0.103 0.000 0.906 38 L CB -0.467 41.468 42.059 -0.206 0.000 1.154 38 L HN 0.848 nan 8.230 nan 0.000 0.498 39 N N 2.595 121.495 118.700 0.333 0.000 2.708 39 N HA -0.265 4.476 4.740 0.002 0.000 0.249 39 N C 0.162 175.735 175.510 0.105 0.000 1.097 39 N CA 0.732 53.902 53.050 0.200 0.000 0.710 39 N CB -0.926 37.620 38.487 0.097 0.000 1.032 39 N HN 0.904 nan 8.380 nan 0.000 0.551 40 N N -1.708 117.062 118.700 0.118 0.000 2.828 40 N HA -0.197 4.544 4.740 0.002 0.000 0.248 40 N C -0.890 174.599 175.510 -0.035 0.000 1.044 40 N CA 1.240 54.326 53.050 0.061 0.000 0.851 40 N CB -0.652 37.887 38.487 0.086 0.000 1.136 40 N HN 0.463 nan 8.380 nan 0.000 0.572 41 I N 0.633 121.167 120.570 -0.061 0.000 2.330 41 I HA 0.318 4.489 4.170 0.002 0.000 0.289 41 I C -2.213 173.780 176.117 -0.207 0.000 1.001 41 I CA -2.100 59.115 61.300 -0.142 0.000 1.193 41 I CB 1.368 39.305 38.000 -0.104 0.000 1.345 41 I HN -0.298 nan 8.210 nan 0.000 0.461 42 P HA -0.056 nan 4.420 nan 0.000 0.261 42 P C -0.879 176.265 177.300 -0.259 0.000 1.173 42 P CA 0.262 63.060 63.100 -0.503 0.000 0.760 42 P CB 0.379 31.488 31.700 -0.985 0.000 0.783 43 Q N 1.838 121.538 119.800 -0.166 0.000 2.297 43 Q HA 0.444 4.785 4.340 0.002 0.000 0.269 43 Q C 1.250 177.242 176.000 -0.014 0.000 1.051 43 Q CA -0.775 54.982 55.803 -0.077 0.000 0.869 43 Q CB 1.393 30.095 28.738 -0.059 0.000 1.346 43 Q HN 0.366 nan 8.270 nan 0.000 0.457 44 A N 1.136 123.961 122.820 0.009 0.000 1.940 44 A HA -0.197 4.124 4.320 0.002 0.000 0.219 44 A C 1.935 179.576 177.584 0.094 0.000 1.176 44 A CA 2.317 54.382 52.037 0.046 0.000 0.631 44 A CB -0.783 18.239 19.000 0.036 0.000 0.814 44 A HN 0.803 nan 8.150 nan 0.000 0.446 45 A N -0.792 122.095 122.820 0.111 0.000 1.986 45 A HA -0.081 4.240 4.320 0.002 0.000 0.220 45 A C 2.031 179.793 177.584 0.297 0.000 1.171 45 A CA 1.782 53.943 52.037 0.207 0.000 0.640 45 A CB -0.502 18.640 19.000 0.236 0.000 0.811 45 A HN 0.431 nan 8.150 nan 0.000 0.451 46 L N -0.422 120.957 121.223 0.261 0.000 2.056 46 L HA -0.032 4.309 4.340 0.002 0.000 0.207 46 L C 2.771 179.831 176.870 0.315 0.000 1.078 46 L CA 1.796 56.818 54.840 0.304 0.000 0.749 46 L CB -1.011 41.208 42.059 0.266 0.000 0.901 46 L HN 0.394 nan 8.230 nan 0.000 0.433 47 G N -0.902 108.042 108.800 0.240 0.000 2.459 47 G HA2 -0.371 3.590 3.960 0.002 0.000 0.217 47 G HA3 -0.371 3.590 3.960 0.002 0.000 0.217 47 G C 1.515 176.515 174.900 0.168 0.000 1.183 47 G CA 1.060 46.289 45.100 0.216 0.000 0.776 47 G HN 0.409 nan 8.290 nan 0.000 0.552 48 E N -0.207 120.068 120.200 0.126 0.000 2.058 48 E HA -0.233 4.118 4.350 0.002 0.000 0.194 48 E C 2.083 178.710 176.600 0.046 0.000 0.997 48 E CA 1.458 57.911 56.400 0.088 0.000 0.801 48 E CB -0.672 29.080 29.700 0.085 0.000 0.746 48 E HN 0.489 nan 8.360 nan 0.000 0.450 49 Y N -0.146 120.030 120.300 -0.207 0.000 2.053 49 Y HA -0.308 4.243 4.550 0.002 0.000 0.277 49 Y C 1.939 177.649 175.900 -0.317 0.000 1.159 49 Y CA 2.363 60.183 58.100 -0.467 0.000 1.125 49 Y CB -0.841 37.055 38.460 -0.939 0.000 0.969 49 Y HN 0.157 nan 8.280 nan 0.000 0.492 50 Y N 0.620 120.847 120.300 -0.122 0.000 2.293 50 Y HA -0.149 4.402 4.550 0.002 0.000 0.291 50 Y C 2.684 178.498 175.900 -0.143 0.000 1.137 50 Y CA 1.591 59.561 58.100 -0.217 0.000 1.202 50 Y CB -0.743 37.711 38.460 -0.009 0.000 0.990 50 Y HN 0.340 nan 8.280 nan 0.000 0.537 51 E N 0.274 120.527 120.200 0.089 0.000 2.077 51 E HA -0.260 4.091 4.350 0.002 0.000 0.193 51 E C 1.901 178.545 176.600 0.073 0.000 0.989 51 E CA 1.262 57.710 56.400 0.079 0.000 0.800 51 E CB -0.075 29.677 29.700 0.086 0.000 0.746 51 E HN 0.557 nan 8.360 nan 0.000 0.452 52 Q N -0.336 119.498 119.800 0.057 0.000 2.234 52 Q HA -0.142 4.199 4.340 0.002 0.000 0.206 52 Q C 1.981 178.035 176.000 0.091 0.000 0.980 52 Q CA 1.303 57.202 55.803 0.160 0.000 0.869 52 Q CB 0.060 28.866 28.738 0.114 0.000 0.912 52 Q HN 0.205 nan 8.270 nan 0.000 0.436 53 R N -0.573 119.890 120.500 -0.062 0.000 2.282 53 R HA 0.256 4.598 4.340 0.002 0.000 0.195 53 R C 0.441 176.764 176.300 0.038 0.000 0.909 53 R CA 0.078 56.154 56.100 -0.041 0.000 1.039 53 R CB 0.453 30.533 30.300 -0.365 0.000 1.015 53 R HN 0.002 nan 8.270 nan 0.000 0.513 54 A N 1.585 124.428 122.820 0.038 0.000 2.406 54 A HA 0.347 4.669 4.320 0.002 0.000 0.243 54 A C 0.375 178.041 177.584 0.136 0.000 1.082 54 A CA 0.257 52.339 52.037 0.074 0.000 0.786 54 A CB 0.325 19.362 19.000 0.062 0.000 1.029 54 A HN 0.281 nan 8.150 nan 0.000 0.495 55 T N -2.133 112.520 114.554 0.164 0.000 2.843 55 T HA 0.681 5.032 4.350 0.002 0.000 0.302 55 T C -0.345 174.456 174.700 0.168 0.000 1.232 55 T CA -0.095 62.123 62.100 0.197 0.000 1.009 55 T CB 1.116 70.169 68.868 0.307 0.000 1.254 55 T HN 1.822 nan 8.240 nan 0.000 0.504 56 A N 0.309 123.221 122.820 0.152 0.000 2.492 56 A HA 0.575 4.896 4.320 0.002 0.000 0.254 56 A C 1.650 179.291 177.584 0.095 0.000 1.091 56 A CA 0.470 52.576 52.037 0.115 0.000 0.768 56 A CB -1.366 17.695 19.000 0.102 0.000 1.028 56 A HN 2.521 nan 8.150 nan 0.000 0.498 57 G N 1.870 110.698 108.800 0.047 0.000 2.162 57 G HA2 -0.034 3.927 3.960 0.002 0.000 0.260 57 G HA3 -0.034 3.927 3.960 0.002 0.000 0.260 57 G C 0.756 175.546 174.900 -0.184 0.000 0.976 57 G CA 0.566 45.648 45.100 -0.031 0.000 0.655 57 G HN 1.887 nan 8.290 nan 0.000 0.533 58 G N -0.437 108.307 108.800 -0.093 0.000 2.395 58 G HA2 0.587 4.548 3.960 0.002 0.000 0.283 58 G HA3 0.587 4.548 3.960 0.002 0.000 0.283 58 G C -0.525 174.402 174.900 0.045 0.000 1.178 58 G CA -0.553 44.479 45.100 -0.114 0.000 0.837 58 G HN 0.611 nan 8.290 nan 0.000 0.518 59 F N 2.654 122.503 119.950 -0.170 0.000 2.408 59 F HA 0.674 5.202 4.527 0.002 0.000 0.344 59 F C -0.502 175.194 175.800 -0.174 0.000 1.112 59 F CA -1.878 55.998 58.000 -0.206 0.000 1.096 59 F CB 1.057 39.879 39.000 -0.297 0.000 1.129 59 F HN 0.192 nan 8.300 nan 0.000 0.486 60 L N 7.295 128.293 121.223 -0.375 0.000 2.386 60 L HA 0.554 4.895 4.340 0.002 0.000 0.271 60 L C -0.899 175.553 176.870 -0.697 0.000 0.993 60 L CA -0.811 53.720 54.840 -0.515 0.000 0.819 60 L CB 2.410 44.314 42.059 -0.259 0.000 1.294 60 L HN 0.460 nan 8.230 nan 0.000 0.414 61 I N 1.647 121.855 120.570 -0.602 0.000 2.410 61 I HA 0.230 4.401 4.170 0.002 0.000 0.286 61 I C 0.630 176.625 176.117 -0.203 0.000 1.009 61 I CA -0.456 60.600 61.300 -0.407 0.000 1.111 61 I CB 2.168 39.925 38.000 -0.406 0.000 1.262 61 I HN 0.670 nan 8.210 nan 0.000 0.443 62 T N 2.475 116.917 114.554 -0.188 0.000 2.748 62 T HA 0.136 4.487 4.350 0.002 0.000 0.304 62 T C 0.399 175.149 174.700 0.084 0.000 1.041 62 T CA -0.666 61.402 62.100 -0.053 0.000 1.033 62 T CB 0.611 69.378 68.868 -0.168 0.000 0.995 62 T HN 0.657 nan 8.240 nan 0.000 0.536 63 E N 0.494 120.871 120.200 0.295 0.000 2.422 63 E HA 0.276 4.627 4.350 0.002 0.000 0.260 63 E C 0.762 177.431 176.600 0.116 0.000 1.108 63 E CA -0.682 55.823 56.400 0.175 0.000 0.943 63 E CB -0.107 29.757 29.700 0.273 0.000 0.961 63 E HN 0.901 nan 8.360 nan 0.000 0.443 64 G N 1.447 110.226 108.800 -0.035 0.000 2.321 64 G HA2 0.150 4.111 3.960 0.002 0.000 0.237 64 G HA3 0.150 4.111 3.960 0.002 0.000 0.237 64 G C -0.591 174.561 174.900 0.421 0.000 1.282 64 G CA -0.082 45.070 45.100 0.086 0.000 0.886 64 G HN 0.459 nan 8.290 nan 0.000 0.528 65 T N 3.414 118.196 114.554 0.381 0.000 2.848 65 T HA 0.391 4.742 4.350 0.002 0.000 0.285 65 T C 0.554 175.418 174.700 0.274 0.000 0.995 65 T CA -0.473 61.837 62.100 0.350 0.000 0.970 65 T CB 1.354 70.384 68.868 0.269 0.000 0.976 65 T HN 0.492 nan 8.240 nan 0.000 0.441 66 M N 3.247 122.995 119.600 0.246 0.000 2.248 66 M HA 0.142 4.623 4.480 0.002 0.000 0.343 66 M C 1.339 177.749 176.300 0.184 0.000 1.243 66 M CA 0.434 55.817 55.300 0.138 0.000 1.025 66 M CB 0.238 32.998 32.600 0.267 0.000 1.759 66 M HN 0.706 nan 8.290 nan 0.000 0.452 67 I N -0.966 119.553 120.570 -0.084 0.000 4.057 67 I HA 0.286 4.457 4.170 0.002 0.000 0.334 67 I C 0.222 176.140 176.117 -0.332 0.000 1.308 67 I CA -0.162 61.065 61.300 -0.122 0.000 1.125 67 I CB 0.290 38.091 38.000 -0.332 0.000 1.034 67 I HN 0.652 nan 8.210 nan 0.000 0.401 68 S N -0.906 114.362 115.700 -0.719 0.000 2.595 68 S HA 0.454 4.926 4.470 0.002 0.000 0.270 68 S C -2.624 171.280 174.600 -1.161 0.000 1.145 68 S CA -0.795 56.766 58.200 -1.065 0.000 0.825 68 S CB 1.265 64.173 63.200 -0.487 0.000 1.107 68 S HN -0.227 nan 8.310 nan 0.000 0.461 69 P HA -0.037 nan 4.420 nan 0.000 0.219 69 P C 1.155 178.288 177.300 -0.277 0.000 1.146 69 P CA 1.872 64.712 63.100 -0.433 0.000 0.808 69 P CB -0.222 31.359 31.700 -0.198 0.000 0.779 70 T N -5.182 109.191 114.554 -0.301 0.000 3.145 70 T HA 0.140 4.491 4.350 0.002 0.000 0.255 70 T C 1.232 175.686 174.700 -0.410 0.000 1.039 70 T CA 0.229 62.193 62.100 -0.227 0.000 0.928 70 T CB -0.723 68.079 68.868 -0.111 0.000 1.029 70 T HN 0.078 nan 8.240 nan 0.000 0.554 71 S N 0.183 115.516 115.700 -0.611 0.000 2.556 71 S HA 0.615 5.086 4.470 0.002 0.000 0.216 71 S C 0.927 175.044 174.600 -0.804 0.000 0.970 71 S CA -0.345 57.218 58.200 -1.063 0.000 0.912 71 S CB -0.027 62.601 63.200 -0.953 0.000 0.790 71 S HN 0.711 nan 8.310 nan 0.000 0.504 72 A N 0.457 122.962 122.820 -0.526 0.000 2.279 72 A HA 0.766 5.087 4.320 0.002 0.000 0.303 72 A C 0.791 178.105 177.584 -0.451 0.000 1.108 72 A CA -0.293 51.431 52.037 -0.522 0.000 0.830 72 A CB 0.768 19.577 19.000 -0.317 0.000 1.106 72 A HN 0.666 nan 8.150 nan 0.000 0.493 73 G N -0.785 107.676 108.800 -0.565 0.000 4.596 73 G HA2 0.462 4.423 3.960 0.002 0.000 0.276 73 G HA3 0.462 4.423 3.960 0.002 0.000 0.276 73 G C -0.748 173.691 174.900 -0.768 0.000 1.013 73 G CA 0.148 44.959 45.100 -0.481 0.000 0.778 73 G HN 0.441 nan 8.290 nan 0.000 0.389 74 Y N 0.227 119.905 120.300 -1.036 0.000 2.615 74 Y HA 0.578 5.129 4.550 0.002 0.000 0.341 74 Y C -2.352 173.121 175.900 -0.711 0.000 1.089 74 Y CA -2.200 55.453 58.100 -0.745 0.000 1.049 74 Y CB 3.039 41.393 38.460 -0.177 0.000 1.296 74 Y HN -0.089 nan 8.280 nan 0.000 0.470 75 P HA 0.168 nan 4.420 nan 0.000 0.286 75 P C -0.997 176.273 177.300 -0.049 0.000 1.261 75 P CA 0.082 63.138 63.100 -0.074 0.000 0.821 75 P CB 0.918 32.623 31.700 0.009 0.000 1.013 76 H N -1.400 117.735 119.070 0.110 0.000 2.692 76 H HA -0.112 4.445 4.556 0.002 0.000 0.316 76 H C 0.179 175.548 175.328 0.068 0.000 1.176 76 H CA 0.554 56.642 56.048 0.067 0.000 1.142 76 H CB -2.342 27.444 29.762 0.040 0.000 1.475 76 H HN 0.341 nan 8.280 nan 0.000 0.423 77 V N -1.084 118.914 119.914 0.140 0.000 2.539 77 V HA 0.583 4.704 4.120 0.002 0.000 0.292 77 V C -1.752 174.441 176.094 0.165 0.000 1.045 77 V CA -2.059 60.345 62.300 0.173 0.000 0.945 77 V CB 2.380 34.317 31.823 0.190 0.000 0.993 77 V HN -0.020 nan 8.190 nan 0.000 0.464 78 P HA 0.343 nan 4.420 nan 0.000 0.271 78 P C 0.064 177.538 177.300 0.291 0.000 1.218 78 P CA 0.481 63.689 63.100 0.180 0.000 0.780 78 P CB 1.323 33.148 31.700 0.208 0.000 0.901 79 G N 0.862 109.796 108.800 0.224 0.000 2.644 79 G HA2 0.616 4.577 3.960 0.002 0.000 0.307 79 G HA3 0.616 4.577 3.960 0.002 0.000 0.307 79 G C -0.888 174.186 174.900 0.291 0.000 1.250 79 G CA -0.823 44.452 45.100 0.292 0.000 0.996 79 G HN 0.572 nan 8.290 nan 0.000 0.489 80 I N 0.591 121.338 120.570 0.294 0.000 2.841 80 I HA 0.275 4.447 4.170 0.002 0.000 0.324 80 I C -0.076 176.162 176.117 0.201 0.000 1.483 80 I CA -0.544 60.920 61.300 0.272 0.000 0.835 80 I CB -0.027 38.129 38.000 0.260 0.000 1.771 80 I HN 0.485 nan 8.210 nan 0.000 0.590 81 F N -0.157 119.852 119.950 0.099 0.000 2.706 81 F HA 0.474 5.002 4.527 0.002 0.000 0.313 81 F C 0.619 176.451 175.800 0.053 0.000 1.096 81 F CA -0.202 57.830 58.000 0.052 0.000 1.219 81 F CB -0.499 38.510 39.000 0.015 0.000 1.051 81 F HN 0.029 nan 8.300 nan 0.000 0.568 82 T N -1.889 112.504 114.554 -0.268 0.000 2.940 82 T HA 0.296 4.647 4.350 0.002 0.000 0.288 82 T C 0.885 175.552 174.700 -0.055 0.000 1.045 82 T CA -0.409 61.601 62.100 -0.151 0.000 1.018 82 T CB 2.298 71.009 68.868 -0.261 0.000 1.151 82 T HN 0.312 nan 8.240 nan 0.000 0.529 83 K N 0.344 120.733 120.400 -0.019 0.000 2.103 83 K HA -0.056 4.265 4.320 0.002 0.000 0.204 83 K C 1.909 178.508 176.600 -0.003 0.000 1.052 83 K CA 1.218 57.510 56.287 0.008 0.000 0.945 83 K CB -0.198 32.311 32.500 0.014 0.000 0.722 83 K HN 0.729 nan 8.250 nan 0.000 0.443 84 E N 1.093 121.272 120.200 -0.034 0.000 2.077 84 E HA -0.226 4.125 4.350 0.002 0.000 0.193 84 E C 2.135 178.704 176.600 -0.052 0.000 0.989 84 E CA 1.412 57.786 56.400 -0.043 0.000 0.800 84 E CB 0.075 29.738 29.700 -0.061 0.000 0.746 84 E HN 0.477 nan 8.360 nan 0.000 0.452 85 Q N -0.284 119.466 119.800 -0.082 0.000 2.119 85 Q HA -0.124 4.217 4.340 0.002 0.000 0.201 85 Q C 2.259 178.324 176.000 0.108 0.000 0.972 85 Q CA 1.388 57.151 55.803 -0.066 0.000 0.847 85 Q CB 0.177 28.845 28.738 -0.118 0.000 0.903 85 Q HN 0.191 nan 8.270 nan 0.000 0.433 86 V N 1.631 121.628 119.914 0.139 0.000 2.307 86 V HA -0.286 3.835 4.120 0.002 0.000 0.245 86 V C 2.364 178.561 176.094 0.171 0.000 1.045 86 V CA 2.237 64.667 62.300 0.216 0.000 1.024 86 V CB -0.703 31.205 31.823 0.140 0.000 0.651 86 V HN 0.447 nan 8.190 nan 0.000 0.449 87 R N 0.281 120.834 120.500 0.088 0.000 2.152 87 R HA -0.150 4.191 4.340 0.002 0.000 0.232 87 R C 1.850 178.182 176.300 0.054 0.000 1.117 87 R CA 1.601 57.738 56.100 0.062 0.000 0.981 87 R CB -0.399 29.920 30.300 0.032 0.000 0.870 87 R HN 0.396 nan 8.270 nan 0.000 0.451 88 E N 0.562 120.778 120.200 0.026 0.000 2.112 88 E HA -0.126 4.225 4.350 0.002 0.000 0.190 88 E C 1.662 178.277 176.600 0.024 0.000 0.979 88 E CA 0.978 57.362 56.400 -0.028 0.000 0.814 88 E CB -0.362 29.258 29.700 -0.133 0.000 0.762 88 E HN 0.489 nan 8.360 nan 0.000 0.460 89 W N 1.846 123.167 121.300 0.035 0.000 2.363 89 W HA -0.126 4.535 4.660 0.002 0.000 0.296 89 W C 2.522 178.988 176.519 -0.089 0.000 1.212 89 W CA 0.830 58.194 57.345 0.033 0.000 1.260 89 W CB 0.067 29.616 29.460 0.147 0.000 1.131 89 W HN 0.062 nan 8.180 nan 0.000 0.530 90 K N 0.860 121.375 120.400 0.191 0.000 2.032 90 K HA -0.236 4.085 4.320 0.002 0.000 0.209 90 K C 1.836 178.454 176.600 0.031 0.000 1.048 90 K CA 1.738 58.059 56.287 0.056 0.000 0.927 90 K CB -0.136 32.401 32.500 0.061 0.000 0.712 90 K HN 0.106 nan 8.250 nan 0.000 0.441 91 K N 0.298 120.730 120.400 0.053 0.000 2.057 91 K HA -0.138 4.183 4.320 0.002 0.000 0.207 91 K C 2.145 178.773 176.600 0.048 0.000 1.049 91 K CA 1.543 57.855 56.287 0.042 0.000 0.931 91 K CB -0.215 32.308 32.500 0.037 0.000 0.714 91 K HN 0.164 nan 8.250 nan 0.000 0.440 92 I N 0.899 121.520 120.570 0.084 0.000 2.179 92 I HA -0.273 3.898 4.170 0.002 0.000 0.242 92 I C 2.287 178.409 176.117 0.010 0.000 1.088 92 I CA 1.060 62.434 61.300 0.124 0.000 1.357 92 I CB -0.267 37.905 38.000 0.287 0.000 1.051 92 I HN -0.070 nan 8.210 nan 0.000 0.409 93 V N 0.717 120.556 119.914 -0.126 0.000 2.343 93 V HA -0.290 3.831 4.120 0.002 0.000 0.247 93 V C 2.079 178.039 176.094 -0.224 0.000 1.051 93 V CA 1.925 64.003 62.300 -0.371 0.000 1.036 93 V CB -0.688 30.781 31.823 -0.590 0.000 0.654 93 V HN 0.406 nan 8.190 nan 0.000 0.451 94 D N 0.166 120.535 120.400 -0.052 0.000 2.092 94 D HA -0.153 4.488 4.640 0.002 0.000 0.193 94 D C 2.215 178.548 176.300 0.054 0.000 0.994 94 D CA 1.524 55.552 54.000 0.047 0.000 0.828 94 D CB -0.521 40.306 40.800 0.046 0.000 0.963 94 D HN 0.310 nan 8.370 nan 0.000 0.450 95 V N 0.882 120.817 119.914 0.034 0.000 2.287 95 V HA -0.232 3.889 4.120 0.002 0.000 0.248 95 V C 2.695 178.817 176.094 0.047 0.000 1.053 95 V CA 1.189 63.519 62.300 0.049 0.000 1.027 95 V CB -0.511 31.347 31.823 0.059 0.000 0.646 95 V HN 0.056 nan 8.190 nan 0.000 0.447 96 V N -0.772 119.144 119.914 0.003 0.000 2.295 96 V HA -0.260 3.861 4.120 0.002 0.000 0.246 96 V C 2.435 178.547 176.094 0.029 0.000 1.049 96 V CA 2.052 64.340 62.300 -0.019 0.000 1.024 96 V CB -0.897 30.843 31.823 -0.138 0.000 0.648 96 V HN 0.582 nan 8.190 nan 0.000 0.447 97 H N 0.230 119.299 119.070 -0.002 0.000 2.421 97 H HA 0.015 4.572 4.556 0.002 0.000 0.298 97 H C 2.284 177.624 175.328 0.020 0.000 1.087 97 H CA 1.319 57.371 56.048 0.006 0.000 1.330 97 H CB -0.431 29.326 29.762 -0.007 0.000 1.388 97 H HN 0.445 nan 8.280 nan 0.000 0.526 98 A N 0.649 123.556 122.820 0.146 0.000 2.121 98 A HA -0.099 4.222 4.320 0.002 0.000 0.218 98 A C 2.019 179.651 177.584 0.080 0.000 1.154 98 A CA 1.003 53.096 52.037 0.093 0.000 0.679 98 A CB -0.107 18.935 19.000 0.070 0.000 0.795 98 A HN 0.274 nan 8.150 nan 0.000 0.458 99 K N -1.460 118.994 120.400 0.089 0.000 2.374 99 K HA 0.264 4.585 4.320 0.002 0.000 0.196 99 K C 0.854 177.510 176.600 0.093 0.000 1.023 99 K CA 0.414 56.750 56.287 0.083 0.000 1.103 99 K CB 0.203 32.752 32.500 0.082 0.000 0.848 99 K HN 0.566 nan 8.250 nan 0.000 0.528 100 G N 1.311 110.175 108.800 0.106 0.000 2.136 100 G HA2 -0.283 3.678 3.960 0.002 0.000 0.242 100 G HA3 -0.283 3.678 3.960 0.002 0.000 0.242 100 G C 0.121 175.092 174.900 0.119 0.000 0.989 100 G CA 0.180 45.343 45.100 0.105 0.000 0.682 100 G HN 0.438 nan 8.290 nan 0.000 0.522 101 A N -0.982 121.920 122.820 0.136 0.000 2.264 101 A HA 0.871 5.193 4.320 0.002 0.000 0.304 101 A C 0.342 178.021 177.584 0.158 0.000 1.100 101 A CA -0.054 52.053 52.037 0.117 0.000 0.839 101 A CB 1.523 20.569 19.000 0.077 0.000 1.121 101 A HN 1.129 nan 8.150 nan 0.000 0.496 102 V N 1.136 121.123 119.914 0.122 0.000 2.547 102 V HA 0.571 4.692 4.120 0.002 0.000 0.299 102 V C -0.261 175.939 176.094 0.176 0.000 1.040 102 V CA -0.298 62.069 62.300 0.111 0.000 0.913 102 V CB 1.354 33.128 31.823 -0.081 0.000 0.992 102 V HN 0.740 nan 8.190 nan 0.000 0.449 103 I N 3.994 124.677 120.570 0.190 0.000 2.571 103 I HA 0.534 4.705 4.170 0.002 0.000 0.289 103 I C -1.540 174.899 176.117 0.536 0.000 1.115 103 I CA -0.312 61.112 61.300 0.207 0.000 1.045 103 I CB 1.548 39.510 38.000 -0.063 0.000 1.238 103 I HN 0.509 nan 8.210 nan 0.000 0.424 104 F N 6.040 126.065 119.950 0.125 0.000 2.507 104 F HA 0.485 5.013 4.527 0.002 0.000 0.327 104 F C -0.018 175.585 175.800 -0.328 0.000 1.068 104 F CA -0.978 57.035 58.000 0.022 0.000 0.965 104 F CB 1.771 40.868 39.000 0.162 0.000 1.192 104 F HN 0.396 nan 8.300 nan 0.000 0.476 105 C N 3.910 122.832 119.300 -0.630 0.000 2.273 105 C HA 0.292 4.754 4.460 0.002 0.000 0.328 105 C C -0.043 174.698 174.990 -0.415 0.000 1.275 105 C CA -0.459 57.968 59.018 -0.985 0.000 1.704 105 C CB 0.236 26.807 27.740 -1.949 0.000 2.326 105 C HN 0.827 nan 8.230 nan 0.000 0.517 106 Q N 5.368 125.031 119.800 -0.228 0.000 2.295 106 Q HA 0.404 4.745 4.340 0.002 0.000 0.259 106 Q C -0.963 175.050 176.000 0.022 0.000 0.976 106 Q CA -0.130 55.637 55.803 -0.059 0.000 0.923 106 Q CB 0.622 29.331 28.738 -0.048 0.000 1.185 106 Q HN 0.813 nan 8.270 nan 0.000 0.410 107 L N 4.923 126.205 121.223 0.099 0.000 2.290 107 L HA 0.380 4.721 4.340 0.002 0.000 0.284 107 L C -0.646 176.456 176.870 0.387 0.000 1.078 107 L CA -0.530 54.430 54.840 0.200 0.000 0.815 107 L CB 0.319 42.525 42.059 0.244 0.000 1.162 107 L HN 0.662 nan 8.230 nan 0.000 0.435 108 W N 4.838 126.185 121.300 0.078 0.000 2.839 108 W HA 0.388 5.049 4.660 0.002 0.000 0.334 108 W C -1.186 175.304 176.519 -0.048 0.000 1.064 108 W CA -0.622 56.747 57.345 0.040 0.000 1.236 108 W CB 0.958 30.408 29.460 -0.017 0.000 1.405 108 W HN 0.375 nan 8.180 nan 0.000 0.478 109 H N 5.574 124.621 119.070 -0.038 0.000 2.658 109 H HA 0.314 4.871 4.556 0.002 0.000 0.337 109 H C 0.617 175.760 175.328 -0.309 0.000 1.009 109 H CA -0.029 55.863 56.048 -0.259 0.000 1.231 109 H CB 2.054 31.777 29.762 -0.064 0.000 1.508 109 H HN 0.457 nan 8.280 nan 0.000 0.517 110 V N 2.621 122.281 119.914 -0.424 0.000 3.461 110 V HA 0.250 4.371 4.120 0.002 0.000 0.267 110 V C 1.371 177.615 176.094 0.249 0.000 1.186 110 V CA 0.869 63.068 62.300 -0.169 0.000 1.154 110 V CB -0.903 30.680 31.823 -0.400 0.000 0.802 110 V HN 0.972 nan 8.190 nan 0.000 0.474 111 G N 2.708 111.763 108.800 0.425 0.000 2.596 111 G HA2 -0.443 3.518 3.960 0.002 0.000 0.295 111 G HA3 -0.443 3.518 3.960 0.002 0.000 0.295 111 G C 0.960 175.942 174.900 0.137 0.000 1.240 111 G CA 1.278 46.527 45.100 0.249 0.000 0.985 111 G HN 0.982 nan 8.290 nan 0.000 0.555 112 R N 0.677 121.210 120.500 0.056 0.000 2.328 112 R HA 0.387 4.728 4.340 0.002 0.000 0.207 112 R C 1.684 177.993 176.300 0.014 0.000 1.056 112 R CA 1.494 57.601 56.100 0.011 0.000 1.016 112 R CB -0.261 30.005 30.300 -0.057 0.000 0.872 112 R HN 1.293 nan 8.270 nan 0.000 0.471 113 A N 1.274 124.121 122.820 0.045 0.000 3.063 113 A HA 0.296 4.617 4.320 0.002 0.000 0.263 113 A C -0.169 177.570 177.584 0.257 0.000 1.736 113 A CA -0.185 51.897 52.037 0.074 0.000 1.408 113 A CB -0.137 18.987 19.000 0.208 0.000 1.108 113 A HN 0.409 nan 8.150 nan 0.000 0.621 114 S N -0.319 115.567 115.700 0.311 0.000 2.843 114 S HA 0.692 5.163 4.470 0.002 0.000 0.301 114 S C -1.481 173.343 174.600 0.373 0.000 1.206 114 S CA -0.488 57.876 58.200 0.273 0.000 0.875 114 S CB 1.296 64.570 63.200 0.124 0.000 1.248 114 S HN 0.837 nan 8.310 nan 0.000 0.555 115 H N -0.563 118.641 119.070 0.223 0.000 3.079 115 H HA 0.413 4.971 4.556 0.002 0.000 0.356 115 H C 0.802 176.143 175.328 0.021 0.000 1.221 115 H CA 0.642 56.750 56.048 0.099 0.000 1.185 115 H CB 1.336 31.116 29.762 0.030 0.000 1.882 115 H HN 0.765 nan 8.280 nan 0.000 0.543 116 E N 2.593 122.628 120.200 -0.276 0.000 2.169 116 E HA -0.169 4.182 4.350 0.002 0.000 0.202 116 E C 1.760 178.393 176.600 0.054 0.000 1.016 116 E CA 2.053 58.387 56.400 -0.111 0.000 0.817 116 E CB -0.667 28.895 29.700 -0.229 0.000 0.736 116 E HN 0.346 nan 8.360 nan 0.000 0.462 117 V N -0.935 119.128 119.914 0.248 0.000 2.720 117 V HA -0.155 3.966 4.120 0.002 0.000 0.256 117 V C 1.650 177.584 176.094 -0.266 0.000 1.082 117 V CA 1.799 64.024 62.300 -0.125 0.000 1.101 117 V CB -0.515 31.043 31.823 -0.442 0.000 0.693 117 V HN 0.789 nan 8.190 nan 0.000 0.479 118 Y N -1.423 118.901 120.300 0.040 0.000 2.458 118 Y HA 0.331 4.882 4.550 0.002 0.000 0.256 118 Y C 1.096 176.969 175.900 -0.045 0.000 1.159 118 Y CA -0.514 57.567 58.100 -0.032 0.000 1.261 118 Y CB 0.564 38.993 38.460 -0.052 0.000 1.119 118 Y HN 0.233 nan 8.280 nan 0.000 0.524 119 Q N 1.801 121.651 119.800 0.083 0.000 2.274 119 Q HA 0.307 4.648 4.340 0.002 0.000 0.260 119 Q C -2.585 173.419 176.000 0.006 0.000 0.974 119 Q CA -2.436 53.383 55.803 0.026 0.000 0.876 119 Q CB 1.324 30.069 28.738 0.011 0.000 1.297 119 Q HN 0.025 nan 8.270 nan 0.000 0.446 120 P HA 0.043 nan 4.420 nan 0.000 0.271 120 P C -0.260 177.036 177.300 -0.006 0.000 1.216 120 P CA 0.460 63.559 63.100 -0.002 0.000 0.771 120 P CB 0.715 32.411 31.700 -0.006 0.000 0.864 121 A N 2.957 125.774 122.820 -0.004 0.000 2.861 121 A HA -0.119 4.202 4.320 0.002 0.000 0.261 121 A C 1.394 178.970 177.584 -0.014 0.000 1.351 121 A CA 1.516 53.548 52.037 -0.008 0.000 0.904 121 A CB -2.572 16.424 19.000 -0.006 0.000 1.076 121 A HN 1.227 nan 8.150 nan 0.000 0.729 122 G N -2.480 106.311 108.800 -0.016 0.000 2.203 122 G HA2 0.112 4.073 3.960 0.002 0.000 0.263 122 G HA3 0.112 4.073 3.960 0.002 0.000 0.263 122 G C 1.013 175.893 174.900 -0.032 0.000 1.012 122 G CA 1.284 46.369 45.100 -0.025 0.000 0.749 122 G HN 2.540 nan 8.290 nan 0.000 0.512 123 A N -0.387 122.419 122.820 -0.024 0.000 2.409 123 A HA 0.758 5.079 4.320 0.002 0.000 0.246 123 A C 1.137 178.703 177.584 -0.030 0.000 1.099 123 A CA 0.895 52.917 52.037 -0.024 0.000 0.789 123 A CB 0.263 19.253 19.000 -0.017 0.000 1.053 123 A HN 2.123 nan 8.150 nan 0.000 0.503 124 A N 1.144 123.947 122.820 -0.029 0.000 2.340 124 A HA 0.609 4.930 4.320 0.002 0.000 0.268 124 A C -2.341 175.236 177.584 -0.012 0.000 1.100 124 A CA -1.326 50.693 52.037 -0.030 0.000 0.803 124 A CB -0.519 18.462 19.000 -0.031 0.000 1.043 124 A HN 0.622 nan 8.150 nan 0.000 0.488 125 P HA 0.293 nan 4.420 nan 0.000 0.272 125 P C -0.356 176.955 177.300 0.019 0.000 1.223 125 P CA -0.030 63.084 63.100 0.024 0.000 0.784 125 P CB 0.454 32.182 31.700 0.047 0.000 0.923 126 I N -1.562 119.035 120.570 0.044 0.000 2.664 126 I HA 0.783 4.954 4.170 0.002 0.000 0.308 126 I C 0.114 176.227 176.117 -0.005 0.000 0.984 126 I CA -0.335 60.973 61.300 0.012 0.000 1.213 126 I CB 1.912 39.917 38.000 0.008 0.000 1.379 126 I HN 0.241 nan 8.210 nan 0.000 0.501 127 S N 1.380 117.042 115.700 -0.062 0.000 2.800 127 S HA 0.383 4.854 4.470 0.002 0.000 0.293 127 S C 0.592 175.049 174.600 -0.239 0.000 1.209 127 S CA 0.046 58.175 58.200 -0.117 0.000 0.884 127 S CB 1.015 64.142 63.200 -0.122 0.000 1.244 127 S HN 0.904 nan 8.310 nan 0.000 0.540 128 S N -0.031 115.366 115.700 -0.504 0.000 2.458 128 S HA 0.232 4.704 4.470 0.002 0.000 0.223 128 S C 0.919 175.231 174.600 -0.481 0.000 1.019 128 S CA 0.984 58.606 58.200 -0.962 0.000 0.937 128 S CB -0.202 62.009 63.200 -1.649 0.000 0.788 128 S HN 0.779 nan 8.310 nan 0.000 0.511 129 T N -0.095 114.266 114.554 -0.321 0.000 2.807 129 T HA 0.454 4.805 4.350 0.002 0.000 0.277 129 T C -0.170 174.451 174.700 -0.132 0.000 1.006 129 T CA -0.535 61.448 62.100 -0.196 0.000 1.006 129 T CB 1.890 70.655 68.868 -0.171 0.000 1.274 129 T HN 0.148 nan 8.240 nan 0.000 0.569 130 E N -0.361 119.783 120.200 -0.093 0.000 2.460 130 E HA 0.194 4.545 4.350 0.002 0.000 0.200 130 E C -0.076 176.491 176.600 -0.056 0.000 1.011 130 E CA -0.026 56.335 56.400 -0.066 0.000 0.912 130 E CB 0.397 30.067 29.700 -0.050 0.000 0.953 130 E HN 0.387 nan 8.360 nan 0.000 0.494 131 K N 2.655 123.017 120.400 -0.064 0.000 2.448 131 K HA 0.060 4.381 4.320 0.002 0.000 0.278 131 K C -2.324 174.245 176.600 -0.051 0.000 1.009 131 K CA -0.912 55.345 56.287 -0.051 0.000 0.995 131 K CB 0.425 32.891 32.500 -0.057 0.000 0.917 131 K HN 0.041 nan 8.250 nan 0.000 0.481 132 P HA 0.262 nan 4.420 nan 0.000 0.285 132 P C -0.334 176.946 177.300 -0.033 0.000 1.285 132 P CA -0.611 62.479 63.100 -0.017 0.000 0.854 132 P CB 0.878 32.594 31.700 0.027 0.000 1.180 133 I N 0.887 121.413 120.570 -0.073 0.000 2.588 133 I HA 0.003 4.174 4.170 0.002 0.000 0.283 133 I C 1.556 177.723 176.117 0.082 0.000 1.119 133 I CA 0.074 61.301 61.300 -0.122 0.000 1.419 133 I CB 0.531 38.232 38.000 -0.499 0.000 1.394 133 I HN 0.425 nan 8.210 nan 0.000 0.562 134 S N 4.013 119.795 115.700 0.137 0.000 2.569 134 S HA -0.086 4.385 4.470 0.002 0.000 0.274 134 S C 0.956 175.683 174.600 0.213 0.000 1.353 134 S CA -0.346 57.953 58.200 0.165 0.000 1.023 134 S CB 0.510 63.802 63.200 0.154 0.000 0.876 134 S HN 0.740 nan 8.310 nan 0.000 0.540 135 N N 1.673 120.449 118.700 0.126 0.000 2.417 135 N HA -0.210 4.532 4.740 0.002 0.000 0.187 135 N C 1.897 177.437 175.510 0.049 0.000 1.027 135 N CA 1.614 54.721 53.050 0.095 0.000 0.891 135 N CB -0.346 38.168 38.487 0.046 0.000 0.956 135 N HN 0.799 nan 8.380 nan 0.000 0.442 136 R N -1.566 118.927 120.500 -0.012 0.000 2.316 136 R HA -0.001 4.341 4.340 0.002 0.000 0.202 136 R C -0.528 175.533 176.300 -0.399 0.000 1.029 136 R CA 0.260 56.225 56.100 -0.226 0.000 1.018 136 R CB -0.257 29.843 30.300 -0.333 0.000 0.888 136 R HN 0.173 nan 8.270 nan 0.000 0.471 137 W N 1.053 122.404 121.300 0.085 0.000 2.632 137 W HA 0.510 5.171 4.660 0.001 0.000 0.328 137 W C -0.074 176.563 176.519 0.198 0.000 1.044 137 W CA -1.080 56.353 57.345 0.147 0.000 1.225 137 W CB 1.283 30.836 29.460 0.156 0.000 1.396 137 W HN -0.250 nan 8.180 nan 0.000 0.499 138 R N 2.622 123.300 120.500 0.296 0.000 2.803 138 R HA 0.581 4.923 4.340 0.002 0.000 0.276 138 R C -1.147 175.082 176.300 -0.118 0.000 0.978 138 R CA -1.364 54.742 56.100 0.011 0.000 0.939 138 R CB 2.357 32.654 30.300 -0.005 0.000 1.179 138 R HN 0.724 nan 8.270 nan 0.000 0.472 139 I N 2.453 122.755 120.570 -0.447 0.000 2.359 139 I HA 0.203 4.374 4.170 0.002 0.000 0.294 139 I C -0.357 175.688 176.117 -0.120 0.000 0.987 139 I CA -1.210 59.852 61.300 -0.396 0.000 1.225 139 I CB 1.180 38.761 38.000 -0.699 0.000 1.366 139 I HN 0.419 nan 8.210 nan 0.000 0.466 140 L N 8.811 129.968 121.223 -0.110 0.000 2.462 140 L HA 0.193 4.535 4.340 0.002 0.000 0.272 140 L C -0.369 176.384 176.870 -0.194 0.000 1.166 140 L CA 0.824 55.519 54.840 -0.242 0.000 0.880 140 L CB 0.322 42.224 42.059 -0.262 0.000 1.142 140 L HN 0.553 nan 8.230 nan 0.000 0.473 141 M N 6.466 125.912 119.600 -0.257 0.000 2.444 141 M HA 0.337 4.818 4.480 0.002 0.000 0.319 141 M C -1.384 174.838 176.300 -0.130 0.000 1.183 141 M CA -2.077 53.088 55.300 -0.226 0.000 1.032 141 M CB 0.769 33.181 32.600 -0.312 0.000 1.569 141 M HN 0.357 nan 8.290 nan 0.000 0.468 142 P HA -0.174 nan 4.420 nan 0.000 0.218 142 P C 0.346 177.626 177.300 -0.033 0.000 1.146 142 P CA 1.373 64.442 63.100 -0.052 0.000 0.813 142 P CB 0.008 31.630 31.700 -0.130 0.000 0.778 143 D N -2.656 117.693 120.400 -0.086 0.000 2.339 143 D HA 0.126 4.767 4.640 0.002 0.000 0.217 143 D C 1.450 177.711 176.300 -0.065 0.000 1.050 143 D CA 0.486 54.449 54.000 -0.061 0.000 0.856 143 D CB -0.697 40.059 40.800 -0.073 0.000 0.922 143 D HN 0.217 nan 8.370 nan 0.000 0.518 144 G N 0.011 108.753 108.800 -0.097 0.000 2.234 144 G HA2 -0.294 3.667 3.960 0.002 0.000 0.235 144 G HA3 -0.294 3.667 3.960 0.002 0.000 0.235 144 G C 0.660 175.423 174.900 -0.229 0.000 0.997 144 G CA 0.502 45.532 45.100 -0.118 0.000 0.623 144 G HN 0.793 nan 8.290 nan 0.000 0.514 145 T N -1.220 113.210 114.554 -0.206 0.000 2.770 145 T HA 0.608 4.960 4.350 0.002 0.000 0.281 145 T C 0.070 174.539 174.700 -0.385 0.000 0.981 145 T CA -0.115 61.868 62.100 -0.195 0.000 0.955 145 T CB 1.333 70.142 68.868 -0.097 0.000 1.060 145 T HN 0.364 nan 8.240 nan 0.000 0.531 146 H N -1.033 117.997 119.070 -0.067 0.000 2.569 146 H HA 0.618 5.175 4.556 0.002 0.000 0.357 146 H C 0.421 175.680 175.328 -0.115 0.000 1.153 146 H CA -0.639 55.353 56.048 -0.093 0.000 1.193 146 H CB 1.753 31.480 29.762 -0.059 0.000 1.602 146 H HN 0.999 nan 8.280 nan 0.000 0.523 147 G N 1.187 109.951 108.800 -0.061 0.000 2.788 147 G HA2 0.433 4.394 3.960 0.002 0.000 0.293 147 G HA3 0.433 4.394 3.960 0.002 0.000 0.293 147 G C -0.652 174.198 174.900 -0.084 0.000 1.305 147 G CA -0.611 44.439 45.100 -0.082 0.000 1.005 147 G HN 0.386 nan 8.290 nan 0.000 0.496 148 I N 0.510 121.080 120.570 0.000 0.000 2.365 148 I HA 0.217 4.388 4.170 0.002 0.000 0.291 148 I C -0.438 175.709 176.117 0.049 0.000 1.004 148 I CA -0.894 60.418 61.300 0.020 0.000 1.311 148 I CB 0.855 38.888 38.000 0.056 0.000 1.401 148 I HN 0.367 nan 8.210 nan 0.000 0.491 149 Y N 7.220 127.589 120.300 0.115 0.000 2.465 149 Y HA 0.133 4.685 4.550 0.002 0.000 0.331 149 Y C -1.467 174.452 175.900 0.031 0.000 1.102 149 Y CA -1.147 57.007 58.100 0.090 0.000 1.358 149 Y CB 0.152 38.655 38.460 0.072 0.000 1.213 149 Y HN 0.419 nan 8.280 nan 0.000 0.525 150 P HA 0.098 nan 4.420 nan 0.000 0.278 150 P C -1.104 176.217 177.300 0.035 0.000 1.258 150 P CA -0.865 62.247 63.100 0.020 0.000 0.811 150 P CB 1.146 32.789 31.700 -0.095 0.000 1.063 151 K N 2.330 122.733 120.400 0.004 0.000 2.412 151 K HA 0.173 4.495 4.320 0.002 0.000 0.281 151 K C -1.933 174.658 176.600 -0.015 0.000 1.027 151 K CA -1.296 54.989 56.287 -0.004 0.000 0.989 151 K CB -0.047 32.446 32.500 -0.012 0.000 0.935 151 K HN 0.341 nan 8.250 nan 0.000 0.475 152 P HA 0.186 nan 4.420 nan 0.000 0.281 152 P C -1.411 175.867 177.300 -0.036 0.000 1.264 152 P CA -0.600 62.485 63.100 -0.026 0.000 0.824 152 P CB 0.984 32.663 31.700 -0.036 0.000 1.092 153 R N 1.008 121.488 120.500 -0.033 0.000 2.265 153 R HA 0.559 4.900 4.340 0.002 0.000 0.319 153 R C -0.423 175.847 176.300 -0.051 0.000 1.006 153 R CA -0.573 55.506 56.100 -0.036 0.000 0.880 153 R CB 0.430 30.715 30.300 -0.025 0.000 1.077 153 R HN 0.536 nan 8.270 nan 0.000 0.454 154 A N 6.851 129.636 122.820 -0.059 0.000 2.404 154 A HA 0.264 4.585 4.320 0.002 0.000 0.273 154 A C 0.534 178.084 177.584 -0.057 0.000 1.144 154 A CA -0.701 51.287 52.037 -0.080 0.000 0.806 154 A CB -0.136 18.814 19.000 -0.083 0.000 1.080 154 A HN 0.846 nan 8.150 nan 0.000 0.509 155 I N 1.222 121.754 120.570 -0.062 0.000 2.581 155 I HA 0.687 4.858 4.170 0.002 0.000 0.288 155 I C 0.740 176.835 176.117 -0.036 0.000 1.047 155 I CA -0.587 60.687 61.300 -0.044 0.000 1.374 155 I CB 0.918 38.879 38.000 -0.065 0.000 1.423 155 I HN 0.525 nan 8.210 nan 0.000 0.549 156 G N 2.870 111.665 108.800 -0.009 0.000 2.553 156 G HA2 0.237 4.198 3.960 0.002 0.000 0.278 156 G HA3 0.237 4.198 3.960 0.002 0.000 0.278 156 G C 0.512 175.401 174.900 -0.017 0.000 1.349 156 G CA -0.283 44.825 45.100 0.014 0.000 1.037 156 G HN 0.755 nan 8.290 nan 0.000 0.508 157 T N -1.081 113.494 114.554 0.034 0.000 2.951 157 T HA -0.092 4.260 4.350 0.002 0.000 0.268 157 T C 1.752 176.483 174.700 0.051 0.000 1.073 157 T CA 1.292 63.407 62.100 0.025 0.000 1.134 157 T CB -0.304 68.659 68.868 0.159 0.000 0.884 157 T HN 0.449 nan 8.240 nan 0.000 0.479 158 Y N 1.661 121.953 120.300 -0.014 0.000 2.184 158 Y HA -0.039 4.512 4.550 0.002 0.000 0.290 158 Y C 2.472 178.357 175.900 -0.025 0.000 1.129 158 Y CA 1.701 59.797 58.100 -0.006 0.000 1.144 158 Y CB -0.012 38.448 38.460 -0.000 0.000 0.995 158 Y HN 0.187 nan 8.280 nan 0.000 0.513 159 E N 0.386 120.545 120.200 -0.068 0.000 2.153 159 E HA -0.206 4.145 4.350 0.002 0.000 0.194 159 E C 2.085 178.562 176.600 -0.206 0.000 0.988 159 E CA 1.539 57.844 56.400 -0.158 0.000 0.811 159 E CB -0.303 29.373 29.700 -0.040 0.000 0.746 159 E HN 0.642 nan 8.360 nan 0.000 0.466 160 I N 0.895 121.334 120.570 -0.218 0.000 2.163 160 I HA -0.308 3.864 4.170 0.002 0.000 0.243 160 I C 2.620 178.657 176.117 -0.134 0.000 1.085 160 I CA 1.475 62.605 61.300 -0.283 0.000 1.347 160 I CB -0.405 37.267 38.000 -0.546 0.000 1.044 160 I HN 0.250 nan 8.210 nan 0.000 0.408 161 S N 0.231 115.845 115.700 -0.143 0.000 2.400 161 S HA -0.268 4.203 4.470 0.002 0.000 0.232 161 S C 1.876 176.397 174.600 -0.131 0.000 1.025 161 S CA 1.156 59.300 58.200 -0.094 0.000 0.993 161 S CB -0.504 62.636 63.200 -0.100 0.000 0.808 161 S HN 0.511 nan 8.310 nan 0.000 0.478 162 Q N 0.351 120.007 119.800 -0.241 0.000 2.119 162 Q HA 0.003 4.344 4.340 0.002 0.000 0.201 162 Q C 2.352 178.300 176.000 -0.086 0.000 0.972 162 Q CA 1.521 57.200 55.803 -0.208 0.000 0.847 162 Q CB -0.322 28.244 28.738 -0.287 0.000 0.903 162 Q HN 0.539 nan 8.270 nan 0.000 0.433 163 V N -0.005 119.885 119.914 -0.040 0.000 2.379 163 V HA -0.194 3.927 4.120 0.002 0.000 0.245 163 V C 2.204 178.396 176.094 0.163 0.000 1.044 163 V CA 1.169 63.495 62.300 0.043 0.000 1.036 163 V CB -0.338 31.536 31.823 0.084 0.000 0.664 163 V HN 0.168 nan 8.190 nan 0.000 0.453 164 V N 0.333 120.353 119.914 0.176 0.000 2.392 164 V HA -0.282 3.839 4.120 0.002 0.000 0.249 164 V C 2.600 178.759 176.094 0.108 0.000 1.059 164 V CA 2.333 64.719 62.300 0.145 0.000 1.051 164 V CB -0.610 31.242 31.823 0.048 0.000 0.658 164 V HN 0.626 nan 8.190 nan 0.000 0.455 165 E N 0.504 120.729 120.200 0.042 0.000 2.106 165 E HA -0.207 4.144 4.350 0.002 0.000 0.192 165 E C 1.811 178.426 176.600 0.025 0.000 0.984 165 E CA 1.483 57.895 56.400 0.019 0.000 0.806 165 E CB -0.387 29.302 29.700 -0.019 0.000 0.750 165 E HN 0.584 nan 8.360 nan 0.000 0.458 166 D N -0.634 119.765 120.400 -0.000 0.000 2.123 166 D HA -0.179 4.462 4.640 0.002 0.000 0.196 166 D C 1.776 178.050 176.300 -0.043 0.000 0.992 166 D CA 1.100 55.068 54.000 -0.053 0.000 0.833 166 D CB -0.429 40.291 40.800 -0.133 0.000 0.954 166 D HN 0.346 nan 8.370 nan 0.000 0.455 167 Y N 0.927 121.220 120.300 -0.012 0.000 2.181 167 Y HA -0.166 4.385 4.550 0.002 0.000 0.288 167 Y C 2.701 178.583 175.900 -0.031 0.000 1.146 167 Y CA 1.311 59.397 58.100 -0.024 0.000 1.164 167 Y CB -0.085 38.335 38.460 -0.067 0.000 0.982 167 Y HN -0.132 nan 8.280 nan 0.000 0.515 168 R N 0.663 121.243 120.500 0.133 0.000 2.083 168 R HA -0.182 4.159 4.340 0.002 0.000 0.237 168 R C 2.185 178.511 176.300 0.044 0.000 1.137 168 R CA 1.729 57.865 56.100 0.061 0.000 0.951 168 R CB -0.138 30.183 30.300 0.036 0.000 0.851 168 R HN 0.283 nan 8.270 nan 0.000 0.434 169 R N -0.459 120.068 120.500 0.043 0.000 2.148 169 R HA 0.015 4.356 4.340 0.002 0.000 0.223 169 R C 2.293 178.624 176.300 0.052 0.000 1.088 169 R CA 1.327 57.453 56.100 0.044 0.000 0.985 169 R CB -0.046 30.283 30.300 0.047 0.000 0.880 169 R HN 0.181 nan 8.270 nan 0.000 0.451 170 S N 0.915 116.646 115.700 0.052 0.000 2.406 170 S HA -0.036 4.435 4.470 0.002 0.000 0.228 170 S C 2.011 176.618 174.600 0.012 0.000 1.020 170 S CA 0.974 59.206 58.200 0.052 0.000 0.965 170 S CB 0.090 63.316 63.200 0.043 0.000 0.798 170 S HN 0.437 nan 8.310 nan 0.000 0.488 171 A N 1.356 124.183 122.820 0.011 0.000 1.930 171 A HA 0.074 4.395 4.320 0.002 0.000 0.217 171 A C 2.029 179.599 177.584 -0.023 0.000 1.175 171 A CA 0.928 52.947 52.037 -0.030 0.000 0.627 171 A CB -0.541 18.445 19.000 -0.022 0.000 0.815 171 A HN 0.448 nan 8.150 nan 0.000 0.443 172 L N -0.354 120.872 121.223 0.006 0.000 2.072 172 L HA -0.144 4.197 4.340 0.002 0.000 0.205 172 L C 2.140 179.031 176.870 0.034 0.000 1.079 172 L CA 0.981 55.831 54.840 0.017 0.000 0.752 172 L CB -0.581 41.493 42.059 0.024 0.000 0.906 172 L HN 0.326 nan 8.230 nan 0.000 0.436 173 N N 0.438 119.165 118.700 0.046 0.000 2.244 173 N HA -0.125 4.616 4.740 0.002 0.000 0.183 173 N C 1.862 177.425 175.510 0.088 0.000 1.016 173 N CA 1.411 54.505 53.050 0.072 0.000 0.866 173 N CB -0.255 38.287 38.487 0.092 0.000 0.980 173 N HN 0.298 nan 8.380 nan 0.000 0.430 174 A N 1.508 124.350 122.820 0.038 0.000 1.873 174 A HA -0.073 4.249 4.320 0.002 0.000 0.215 174 A C 2.106 179.793 177.584 0.170 0.000 1.186 174 A CA 0.852 52.927 52.037 0.063 0.000 0.616 174 A CB -0.411 18.460 19.000 -0.214 0.000 0.823 174 A HN 0.084 nan 8.150 nan 0.000 0.442 175 I N 0.183 120.793 120.570 0.068 0.000 2.179 175 I HA -0.239 3.932 4.170 0.002 0.000 0.242 175 I C 2.435 178.599 176.117 0.079 0.000 1.088 175 I CA 1.947 63.287 61.300 0.067 0.000 1.357 175 I CB -1.463 36.553 38.000 0.027 0.000 1.051 175 I HN 0.612 nan 8.210 nan 0.000 0.409 176 E N 1.132 121.376 120.200 0.074 0.000 2.160 176 E HA -0.195 4.157 4.350 0.002 0.000 0.195 176 E C 2.057 178.705 176.600 0.080 0.000 0.991 176 E CA 1.336 57.778 56.400 0.070 0.000 0.810 176 E CB 0.050 29.791 29.700 0.067 0.000 0.742 176 E HN 0.445 nan 8.360 nan 0.000 0.466 177 A N -0.235 122.652 122.820 0.112 0.000 2.206 177 A HA 0.213 4.535 4.320 0.002 0.000 0.211 177 A C 1.758 179.329 177.584 -0.021 0.000 1.158 177 A CA 1.014 53.106 52.037 0.091 0.000 0.761 177 A CB -0.316 18.797 19.000 0.188 0.000 0.801 177 A HN 0.515 nan 8.150 nan 0.000 0.473 178 G N -2.216 106.597 108.800 0.020 0.000 2.176 178 G HA2 -0.232 3.729 3.960 0.002 0.000 0.232 178 G HA3 -0.232 3.729 3.960 0.002 0.000 0.232 178 G C 0.096 175.010 174.900 0.025 0.000 0.986 178 G CA -0.092 45.022 45.100 0.023 0.000 0.643 178 G HN 0.320 nan 8.290 nan 0.000 0.522 179 F N 1.651 121.585 119.950 -0.026 0.000 2.553 179 F HA 0.230 4.758 4.527 0.002 0.000 0.356 179 F C 1.691 177.470 175.800 -0.034 0.000 1.142 179 F CA 0.673 58.617 58.000 -0.093 0.000 1.322 179 F CB 0.579 39.447 39.000 -0.220 0.000 1.126 179 F HN 0.011 nan 8.300 nan 0.000 0.599 180 D N 1.302 121.825 120.400 0.204 0.000 2.234 180 D HA 0.118 4.759 4.640 0.002 0.000 0.205 180 D C 0.943 177.104 176.300 -0.232 0.000 0.962 180 D CA 0.995 55.066 54.000 0.120 0.000 0.855 180 D CB 0.318 41.125 40.800 0.012 0.000 0.951 180 D HN 0.655 nan 8.370 nan 0.000 0.500 181 G N 0.222 108.564 108.800 -0.765 0.000 2.489 181 G HA2 0.464 4.425 3.960 0.002 0.000 0.305 181 G HA3 0.464 4.425 3.960 0.002 0.000 0.305 181 G C -1.859 172.383 174.900 -1.097 0.000 1.311 181 G CA -0.622 43.580 45.100 -1.496 0.000 0.813 181 G HN 0.089 nan 8.290 nan 0.000 0.480 182 I N -2.729 117.361 120.570 -0.799 0.000 2.865 182 I HA 0.859 5.031 4.170 0.002 0.000 0.302 182 I C -0.880 175.221 176.117 -0.026 0.000 1.140 182 I CA -1.168 59.941 61.300 -0.319 0.000 1.021 182 I CB 2.606 40.458 38.000 -0.247 0.000 1.233 182 I HN 0.615 nan 8.210 nan 0.000 0.427 183 E N 4.883 125.124 120.200 0.070 0.000 2.176 183 E HA 0.590 4.941 4.350 0.002 0.000 0.267 183 E C -1.127 175.498 176.600 0.042 0.000 0.893 183 E CA -1.009 55.456 56.400 0.108 0.000 0.761 183 E CB 1.769 31.599 29.700 0.217 0.000 1.133 183 E HN 0.789 nan 8.360 nan 0.000 0.409 184 I N 2.113 122.683 120.570 -0.001 0.000 2.325 184 I HA 0.286 4.458 4.170 0.002 0.000 0.291 184 I C -0.109 176.058 176.117 0.084 0.000 1.019 184 I CA -0.671 60.647 61.300 0.029 0.000 1.302 184 I CB 0.865 38.779 38.000 -0.143 0.000 1.401 184 I HN 0.512 nan 8.210 nan 0.000 0.485 185 H N 6.135 125.247 119.070 0.070 0.000 3.157 185 H HA 0.349 4.906 4.556 0.002 0.000 0.260 185 H C 0.481 175.870 175.328 0.103 0.000 1.232 185 H CA -0.682 55.392 56.048 0.043 0.000 1.488 185 H CB 0.750 30.544 29.762 0.053 0.000 1.548 185 H HN 0.905 nan 8.280 nan 0.000 0.487 186 G N 3.349 112.317 108.800 0.280 0.000 4.433 186 G HA2 0.543 4.504 3.960 0.002 0.000 0.304 186 G HA3 0.543 4.504 3.960 0.002 0.000 0.304 186 G C -0.058 174.941 174.900 0.164 0.000 1.254 186 G CA 0.350 45.560 45.100 0.184 0.000 0.999 186 G HN 0.759 nan 8.290 nan 0.000 0.576 187 A N -0.709 122.281 122.820 0.284 0.000 2.486 187 A HA 0.738 5.059 4.320 0.002 0.000 0.277 187 A C 0.434 178.125 177.584 0.178 0.000 1.282 187 A CA -0.659 51.404 52.037 0.044 0.000 0.784 187 A CB 0.171 18.918 19.000 -0.423 0.000 1.350 187 A HN 0.698 nan 8.150 nan 0.000 0.454 188 H N -0.998 118.158 119.070 0.144 0.000 2.690 188 H HA -0.187 4.370 4.556 0.002 0.000 0.309 188 H C 1.237 176.396 175.328 -0.283 0.000 1.138 188 H CA 1.133 57.190 56.048 0.014 0.000 1.142 188 H CB -1.508 28.321 29.762 0.112 0.000 1.410 188 H HN 2.270 nan 8.280 nan 0.000 0.409 189 G N -1.841 106.899 108.800 -0.101 0.000 2.153 189 G HA2 -0.376 3.585 3.960 0.002 0.000 0.252 189 G HA3 -0.376 3.585 3.960 0.002 0.000 0.252 189 G C 0.019 174.761 174.900 -0.262 0.000 0.994 189 G CA 0.692 45.649 45.100 -0.237 0.000 0.698 189 G HN 0.529 nan 8.290 nan 0.000 0.521 190 Y N -1.407 118.969 120.300 0.126 0.000 2.378 190 Y HA 0.593 5.144 4.550 0.002 0.000 0.351 190 Y C 1.772 177.760 175.900 0.147 0.000 1.351 190 Y CA -0.748 57.432 58.100 0.133 0.000 1.616 190 Y CB -0.469 38.095 38.460 0.173 0.000 1.622 190 Y HN 0.031 nan 8.280 nan 0.000 0.568 191 L N 0.741 122.202 121.223 0.396 0.000 2.011 191 L HA -0.295 4.046 4.340 0.002 0.000 0.225 191 L C 1.907 179.041 176.870 0.439 0.000 1.084 191 L CA 1.958 56.990 54.840 0.320 0.000 0.791 191 L CB -1.073 41.118 42.059 0.219 0.000 0.898 191 L HN 0.716 nan 8.230 nan 0.000 0.440 192 I N -0.890 119.964 120.570 0.474 0.000 2.226 192 I HA -0.277 3.894 4.170 0.002 0.000 0.245 192 I C 2.132 178.475 176.117 0.377 0.000 1.100 192 I CA 1.647 63.237 61.300 0.484 0.000 1.374 192 I CB -0.488 37.644 38.000 0.219 0.000 1.057 192 I HN 0.354 nan 8.210 nan 0.000 0.413 193 D N 0.566 121.122 120.400 0.260 0.000 2.218 193 D HA -0.186 4.456 4.640 0.002 0.000 0.204 193 D C 2.149 178.529 176.300 0.135 0.000 0.976 193 D CA 1.078 55.178 54.000 0.168 0.000 0.853 193 D CB 0.040 40.906 40.800 0.109 0.000 0.939 193 D HN 0.334 nan 8.370 nan 0.000 0.481 194 Q N -1.489 118.396 119.800 0.141 0.000 2.437 194 Q HA -0.051 4.290 4.340 0.002 0.000 0.210 194 Q C 1.145 177.096 176.000 -0.082 0.000 0.972 194 Q CA 0.584 56.387 55.803 0.001 0.000 0.903 194 Q CB 0.080 28.793 28.738 -0.042 0.000 0.967 194 Q HN 0.367 nan 8.270 nan 0.000 0.486 195 F N -0.917 119.064 119.950 0.051 0.000 2.505 195 F HA 0.063 4.591 4.527 0.002 0.000 0.289 195 F C 1.628 177.480 175.800 0.086 0.000 1.101 195 F CA 0.286 58.323 58.000 0.061 0.000 1.446 195 F CB 0.247 39.320 39.000 0.123 0.000 1.123 195 F HN -0.037 nan 8.300 nan 0.000 0.564 196 L N -0.292 121.088 121.223 0.261 0.000 1.988 196 L HA -0.104 4.237 4.340 0.002 0.000 0.207 196 L C 0.821 177.749 176.870 0.096 0.000 1.071 196 L CA 0.920 55.860 54.840 0.166 0.000 0.744 196 L CB -0.486 41.657 42.059 0.140 0.000 0.893 196 L HN -0.211 nan 8.230 nan 0.000 0.433 197 K N 1.995 122.435 120.400 0.066 0.000 2.402 197 K HA -0.036 4.286 4.320 0.002 0.000 0.285 197 K C 0.331 176.940 176.600 0.015 0.000 1.054 197 K CA 0.112 56.420 56.287 0.034 0.000 1.001 197 K CB 0.573 33.082 32.500 0.016 0.000 0.946 197 K HN 0.229 nan 8.250 nan 0.000 0.473 198 D N 1.541 121.952 120.400 0.019 0.000 2.378 198 D HA -0.072 4.569 4.640 0.002 0.000 0.227 198 D C 1.226 177.524 176.300 -0.004 0.000 1.012 198 D CA 0.503 54.508 54.000 0.009 0.000 0.905 198 D CB -0.073 40.737 40.800 0.017 0.000 0.895 198 D HN 0.594 nan 8.370 nan 0.000 0.532 199 G N -0.195 108.602 108.800 -0.005 0.000 2.712 199 G HA2 0.106 4.067 3.960 0.002 0.000 0.212 199 G HA3 0.106 4.067 3.960 0.002 0.000 0.212 199 G C 1.440 176.321 174.900 -0.031 0.000 1.142 199 G CA 0.161 45.255 45.100 -0.010 0.000 0.789 199 G HN 0.377 nan 8.290 nan 0.000 0.535 200 I N -0.823 119.718 120.570 -0.048 0.000 3.570 200 I HA 0.131 4.303 4.170 0.002 0.000 0.270 200 I C 0.446 176.496 176.117 -0.112 0.000 1.162 200 I CA -0.308 60.942 61.300 -0.084 0.000 1.413 200 I CB 0.107 38.046 38.000 -0.103 0.000 1.437 200 I HN -0.095 nan 8.210 nan 0.000 0.457 201 N N 3.276 121.909 118.700 -0.111 0.000 2.406 201 N HA -0.059 4.682 4.740 0.002 0.000 0.274 201 N C -0.387 175.073 175.510 -0.084 0.000 1.249 201 N CA 0.440 53.406 53.050 -0.141 0.000 0.951 201 N CB 0.282 38.712 38.487 -0.094 0.000 1.241 201 N HN 0.294 nan 8.380 nan 0.000 0.485 202 D N 1.980 122.323 120.400 -0.095 0.000 2.463 202 D HA 0.066 4.708 4.640 0.002 0.000 0.224 202 D C 0.135 176.408 176.300 -0.044 0.000 1.174 202 D CA -0.275 53.692 54.000 -0.055 0.000 0.829 202 D CB -0.020 40.748 40.800 -0.052 0.000 0.993 202 D HN 0.298 nan 8.370 nan 0.000 0.497 203 R N -0.111 120.359 120.500 -0.049 0.000 2.694 203 R HA 0.297 4.638 4.340 0.002 0.000 0.268 203 R C 1.146 177.458 176.300 0.020 0.000 1.061 203 R CA 0.717 56.810 56.100 -0.012 0.000 1.133 203 R CB 0.448 30.760 30.300 0.019 0.000 1.020 203 R HN 0.187 nan 8.270 nan 0.000 0.475 204 T N -3.584 110.987 114.554 0.029 0.000 3.040 204 T HA 0.013 4.364 4.350 0.002 0.000 0.266 204 T C 0.364 175.092 174.700 0.046 0.000 1.005 204 T CA -0.437 61.681 62.100 0.030 0.000 0.906 204 T CB -0.043 68.836 68.868 0.018 0.000 1.082 204 T HN 0.645 nan 8.240 nan 0.000 0.531 205 D N 2.111 122.555 120.400 0.074 0.000 2.425 205 D HA 0.017 4.658 4.640 0.002 0.000 0.274 205 D C 1.373 177.729 176.300 0.093 0.000 1.242 205 D CA -0.519 53.537 54.000 0.093 0.000 1.060 205 D CB 0.443 41.324 40.800 0.135 0.000 1.112 205 D HN 0.236 nan 8.370 nan 0.000 0.561 206 E N -0.823 119.423 120.200 0.077 0.000 2.515 206 E HA -0.198 4.153 4.350 0.002 0.000 0.201 206 E C 0.663 177.189 176.600 -0.125 0.000 1.071 206 E CA 0.658 57.039 56.400 -0.033 0.000 0.880 206 E CB -0.578 29.064 29.700 -0.096 0.000 0.828 206 E HN 0.559 nan 8.360 nan 0.000 0.540 207 Y N 0.536 120.891 120.300 0.092 0.000 2.458 207 Y HA 0.369 4.920 4.550 0.002 0.000 0.256 207 Y C 1.287 177.285 175.900 0.163 0.000 1.159 207 Y CA 0.348 58.540 58.100 0.154 0.000 1.261 207 Y CB 1.174 39.774 38.460 0.234 0.000 1.119 207 Y HN 0.114 nan 8.280 nan 0.000 0.524 208 G N -1.969 106.944 108.800 0.188 0.000 2.733 208 G HA2 0.529 4.490 3.960 0.002 0.000 0.288 208 G HA3 0.529 4.490 3.960 0.002 0.000 0.288 208 G C 0.169 175.107 174.900 0.064 0.000 1.373 208 G CA -0.203 44.967 45.100 0.116 0.000 0.895 208 G HN 0.329 nan 8.290 nan 0.000 0.479 209 G N -0.113 108.714 108.800 0.045 0.000 3.138 209 G HA2 0.037 3.998 3.960 0.002 0.000 0.247 209 G HA3 0.037 3.998 3.960 0.002 0.000 0.247 209 G C 1.026 175.943 174.900 0.029 0.000 1.642 209 G CA 0.761 45.879 45.100 0.030 0.000 1.087 209 G HN 2.270 nan 8.290 nan 0.000 0.558 210 S N 1.097 116.811 115.700 0.024 0.000 2.580 210 S HA 0.424 4.895 4.470 0.002 0.000 0.266 210 S C 1.533 176.151 174.600 0.030 0.000 1.354 210 S CA 0.487 58.700 58.200 0.021 0.000 1.008 210 S CB 1.207 64.413 63.200 0.011 0.000 0.898 210 S HN 1.227 nan 8.310 nan 0.000 0.555 211 L N 1.790 123.030 121.223 0.028 0.000 2.042 211 L HA -0.007 4.334 4.340 0.002 0.000 0.210 211 L C 2.842 179.733 176.870 0.035 0.000 1.076 211 L CA 2.316 57.177 54.840 0.035 0.000 0.749 211 L CB -1.700 40.376 42.059 0.030 0.000 0.893 211 L HN 0.987 nan 8.230 nan 0.000 0.432 212 A N -0.752 122.081 122.820 0.020 0.000 1.902 212 A HA -0.224 4.097 4.320 0.002 0.000 0.217 212 A C 2.102 179.686 177.584 0.001 0.000 1.181 212 A CA 1.956 53.998 52.037 0.008 0.000 0.623 212 A CB -0.619 18.378 19.000 -0.005 0.000 0.818 212 A HN 0.510 nan 8.150 nan 0.000 0.443 213 N N -0.169 118.533 118.700 0.005 0.000 2.142 213 N HA -0.085 4.656 4.740 0.002 0.000 0.186 213 N C 1.743 177.301 175.510 0.079 0.000 1.023 213 N CA 1.244 54.290 53.050 -0.006 0.000 0.852 213 N CB -0.408 38.082 38.487 0.006 0.000 0.998 213 N HN 0.507 nan 8.380 nan 0.000 0.424 214 R N -0.359 120.209 120.500 0.114 0.000 2.189 214 R HA 0.078 4.419 4.340 0.002 0.000 0.223 214 R C 1.306 177.726 176.300 0.199 0.000 1.092 214 R CA 0.662 56.876 56.100 0.189 0.000 0.989 214 R CB -0.392 29.989 30.300 0.134 0.000 0.876 214 R HN 0.252 nan 8.270 nan 0.000 0.457 215 C N 0.384 119.754 119.300 0.118 0.000 2.626 215 C HA 0.126 4.587 4.460 0.002 0.000 0.266 215 C C 2.305 177.339 174.990 0.074 0.000 1.317 215 C CA -0.288 58.785 59.018 0.090 0.000 1.716 215 C CB -0.522 27.247 27.740 0.048 0.000 1.819 215 C HN 0.420 nan 8.230 nan 0.000 0.578 216 K N 0.530 120.976 120.400 0.077 0.000 2.026 216 K HA -0.165 4.157 4.320 0.002 0.000 0.208 216 K C 1.835 178.525 176.600 0.150 0.000 1.048 216 K CA 1.464 57.766 56.287 0.024 0.000 0.929 216 K CB -0.277 32.099 32.500 -0.206 0.000 0.713 216 K HN 0.439 nan 8.250 nan 0.000 0.439 217 F N 1.772 121.765 119.950 0.071 0.000 2.075 217 F HA -0.190 4.338 4.527 0.002 0.000 0.297 217 F C 2.039 177.762 175.800 -0.128 0.000 1.113 217 F CA 1.253 59.198 58.000 -0.092 0.000 1.218 217 F CB -0.460 38.241 39.000 -0.498 0.000 0.984 217 F HN -0.015 nan 8.300 nan 0.000 0.472 218 I N -0.751 119.706 120.570 -0.187 0.000 2.493 218 I HA -0.273 3.898 4.170 0.002 0.000 0.254 218 I C 1.907 177.875 176.117 -0.249 0.000 1.160 218 I CA 1.607 62.721 61.300 -0.311 0.000 1.445 218 I CB -0.382 37.542 38.000 -0.127 0.000 1.086 218 I HN 0.164 nan 8.210 nan 0.000 0.433 219 T N 0.400 114.873 114.554 -0.135 0.000 2.812 219 T HA -0.178 4.173 4.350 0.002 0.000 0.264 219 T C 1.759 176.384 174.700 -0.125 0.000 1.042 219 T CA 1.341 63.380 62.100 -0.101 0.000 1.140 219 T CB -0.152 68.687 68.868 -0.049 0.000 0.870 219 T HN 0.469 nan 8.240 nan 0.000 0.445 220 Q N 0.302 120.028 119.800 -0.123 0.000 2.167 220 Q HA -0.028 4.313 4.340 0.002 0.000 0.202 220 Q C 2.489 178.369 176.000 -0.200 0.000 0.970 220 Q CA 0.868 56.607 55.803 -0.107 0.000 0.855 220 Q CB -0.242 28.488 28.738 -0.014 0.000 0.911 220 Q HN 0.342 nan 8.270 nan 0.000 0.438 221 V N -0.040 119.646 119.914 -0.380 0.000 2.323 221 V HA -0.204 3.917 4.120 0.002 0.000 0.244 221 V C 2.187 178.076 176.094 -0.341 0.000 1.041 221 V CA 1.307 63.310 62.300 -0.495 0.000 1.025 221 V CB -0.386 30.883 31.823 -0.923 0.000 0.656 221 V HN 0.168 nan 8.190 nan 0.000 0.451 222 V N -0.170 119.573 119.914 -0.285 0.000 2.295 222 V HA -0.303 3.818 4.120 0.002 0.000 0.246 222 V C 2.488 178.503 176.094 -0.131 0.000 1.049 222 V CA 2.279 64.464 62.300 -0.193 0.000 1.024 222 V CB -0.750 30.984 31.823 -0.148 0.000 0.648 222 V HN 0.542 nan 8.190 nan 0.000 0.447 223 Q N 0.722 120.456 119.800 -0.111 0.000 2.061 223 Q HA -0.162 4.179 4.340 0.002 0.000 0.204 223 Q C 2.147 178.107 176.000 -0.067 0.000 0.984 223 Q CA 2.355 58.115 55.803 -0.072 0.000 0.846 223 Q CB -0.788 27.916 28.738 -0.057 0.000 0.902 223 Q HN 0.580 nan 8.270 nan 0.000 0.421 224 A N -0.126 122.646 122.820 -0.080 0.000 1.865 224 A HA -0.186 4.135 4.320 0.002 0.000 0.217 224 A C 2.207 179.763 177.584 -0.047 0.000 1.191 224 A CA 2.570 54.573 52.037 -0.056 0.000 0.623 224 A CB -1.297 17.669 19.000 -0.057 0.000 0.826 224 A HN 0.547 nan 8.150 nan 0.000 0.444 225 V N -2.871 117.002 119.914 -0.069 0.000 2.667 225 V HA -0.094 4.027 4.120 0.002 0.000 0.252 225 V C 2.143 178.204 176.094 -0.055 0.000 1.065 225 V CA 1.797 64.064 62.300 -0.055 0.000 1.083 225 V CB -1.025 30.756 31.823 -0.071 0.000 0.692 225 V HN 0.185 nan 8.190 nan 0.000 0.468 226 V N 1.131 121.009 119.914 -0.059 0.000 2.358 226 V HA -0.192 3.929 4.120 0.002 0.000 0.246 226 V C 2.869 178.943 176.094 -0.034 0.000 1.047 226 V CA 2.530 64.802 62.300 -0.046 0.000 1.035 226 V CB -0.636 31.162 31.823 -0.042 0.000 0.658 226 V HN 0.643 nan 8.190 nan 0.000 0.452 227 S N -0.068 115.614 115.700 -0.031 0.000 2.423 227 S HA -0.087 4.384 4.470 0.002 0.000 0.231 227 S C 2.102 176.691 174.600 -0.018 0.000 1.014 227 S CA 1.216 59.403 58.200 -0.022 0.000 0.965 227 S CB -0.283 62.906 63.200 -0.019 0.000 0.785 227 S HN 0.646 nan 8.310 nan 0.000 0.495 228 A N 1.642 124.450 122.820 -0.020 0.000 1.874 228 A HA 0.145 4.467 4.320 0.002 0.000 0.214 228 A C 1.926 179.499 177.584 -0.017 0.000 1.189 228 A CA 1.189 53.218 52.037 -0.014 0.000 0.615 228 A CB -0.387 18.606 19.000 -0.011 0.000 0.830 228 A HN 0.641 nan 8.150 nan 0.000 0.443 229 I N -5.222 115.332 120.570 -0.028 0.000 4.240 229 I HA 0.556 4.727 4.170 0.002 0.000 0.331 229 I C 0.615 176.714 176.117 -0.030 0.000 1.381 229 I CA 0.135 61.416 61.300 -0.030 0.000 1.136 229 I CB 0.275 38.246 38.000 -0.048 0.000 1.137 229 I HN 0.461 nan 8.210 nan 0.000 0.411 230 G N 1.562 110.345 108.800 -0.028 0.000 2.895 230 G HA2 -0.010 3.951 3.960 0.002 0.000 0.686 230 G HA3 -0.010 3.951 3.960 0.002 0.000 0.686 230 G C 0.508 175.395 174.900 -0.021 0.000 1.108 230 G CA -0.311 44.774 45.100 -0.024 0.000 0.761 230 G HN 0.568 nan 8.290 nan 0.000 0.611 231 A N 1.535 124.347 122.820 -0.015 0.000 1.940 231 A HA -0.061 4.260 4.320 0.002 0.000 0.219 231 A C 2.252 179.850 177.584 0.023 0.000 1.176 231 A CA 2.399 54.434 52.037 -0.004 0.000 0.631 231 A CB -0.410 18.591 19.000 0.002 0.000 0.814 231 A HN 1.408 nan 8.150 nan 0.000 0.446 232 D N -0.508 119.907 120.400 0.026 0.000 2.309 232 D HA -0.174 4.467 4.640 0.002 0.000 0.212 232 D C 1.233 177.643 176.300 0.183 0.000 0.968 232 D CA 0.830 54.870 54.000 0.066 0.000 0.882 232 D CB -0.377 40.413 40.800 -0.015 0.000 0.918 232 D HN 0.529 nan 8.370 nan 0.000 0.503 233 R N 0.207 120.772 120.500 0.108 0.000 2.552 233 R HA 0.329 4.670 4.340 0.002 0.000 0.314 233 R C -0.594 175.629 176.300 -0.128 0.000 1.041 233 R CA -0.171 55.963 56.100 0.057 0.000 1.076 233 R CB 1.467 31.752 30.300 -0.026 0.000 1.290 233 R HN -0.004 nan 8.270 nan 0.000 0.563 234 V N 0.256 120.179 119.914 0.016 0.000 2.525 234 V HA 0.541 4.662 4.120 0.002 0.000 0.299 234 V C 0.157 176.187 176.094 -0.107 0.000 1.034 234 V CA -0.914 61.355 62.300 -0.052 0.000 0.863 234 V CB 1.856 33.631 31.823 -0.079 0.000 0.999 234 V HN 0.324 nan 8.190 nan 0.000 0.423 235 G N 2.944 111.614 108.800 -0.216 0.000 2.454 235 G HA2 0.739 4.700 3.960 0.002 0.000 0.329 235 G HA3 0.739 4.700 3.960 0.002 0.000 0.329 235 G C -1.408 173.276 174.900 -0.360 0.000 1.177 235 G CA -0.679 43.961 45.100 -0.767 0.000 0.951 235 G HN 0.575 nan 8.290 nan 0.000 0.485 236 V N 0.611 120.344 119.914 -0.303 0.000 2.638 236 V HA 0.585 4.706 4.120 0.002 0.000 0.306 236 V C -0.147 175.921 176.094 -0.044 0.000 1.052 236 V CA -0.896 61.323 62.300 -0.135 0.000 0.885 236 V CB 1.823 33.556 31.823 -0.151 0.000 0.999 236 V HN 0.799 nan 8.190 nan 0.000 0.424 237 R N 2.945 123.415 120.500 -0.051 0.000 2.494 237 R HA 0.873 5.214 4.340 0.002 0.000 0.305 237 R C -1.118 175.096 176.300 -0.142 0.000 0.959 237 R CA -0.361 55.667 56.100 -0.120 0.000 0.864 237 R CB 2.004 32.132 30.300 -0.288 0.000 1.159 237 R HN 0.731 nan 8.270 nan 0.000 0.446 238 V N -0.085 119.742 119.914 -0.144 0.000 3.160 238 V HA 0.738 4.859 4.120 0.002 0.000 0.310 238 V C -0.875 175.160 176.094 -0.099 0.000 1.181 238 V CA -0.763 61.482 62.300 -0.091 0.000 1.047 238 V CB 2.251 34.056 31.823 -0.030 0.000 1.068 238 V HN 0.838 nan 8.190 nan 0.000 0.441 239 S N -0.653 115.026 115.700 -0.037 0.000 2.386 239 S HA 0.493 4.964 4.470 0.002 0.000 0.152 239 S C -2.473 172.160 174.600 0.054 0.000 1.511 239 S CA -0.769 57.443 58.200 0.019 0.000 1.246 239 S CB 1.077 64.321 63.200 0.073 0.000 1.338 239 S HN 0.610 nan 8.310 nan 0.000 0.409 240 P HA 0.068 nan 4.420 nan 0.000 0.219 240 P C 0.784 178.121 177.300 0.062 0.000 1.146 240 P CA 1.182 64.317 63.100 0.058 0.000 0.808 240 P CB 0.108 31.844 31.700 0.059 0.000 0.779 241 A N -0.867 121.994 122.820 0.068 0.000 2.965 241 A HA 0.368 4.689 4.320 0.002 0.000 0.304 241 A C 0.099 177.729 177.584 0.076 0.000 1.214 241 A CA -0.196 51.881 52.037 0.067 0.000 0.977 241 A CB -0.650 18.388 19.000 0.064 0.000 1.127 241 A HN 0.061 nan 8.150 nan 0.000 0.572 242 I N 1.313 121.935 120.570 0.087 0.000 2.439 242 I HA 0.158 4.329 4.170 0.002 0.000 0.283 242 I C 0.014 176.194 176.117 0.105 0.000 1.023 242 I CA -0.586 60.775 61.300 0.101 0.000 1.100 242 I CB 1.869 39.940 38.000 0.118 0.000 1.238 242 I HN 0.453 nan 8.210 nan 0.000 0.445 243 D N 5.660 126.130 120.400 0.117 0.000 2.332 243 D HA -0.153 4.488 4.640 0.002 0.000 0.244 243 D C 0.355 176.712 176.300 0.094 0.000 1.136 243 D CA -0.194 53.872 54.000 0.109 0.000 0.884 243 D CB -0.003 40.882 40.800 0.142 0.000 0.906 243 D HN 0.336 nan 8.370 nan 0.000 0.520 244 Y N 1.921 122.153 120.300 -0.114 0.000 2.805 244 Y HA -0.019 4.532 4.550 0.002 0.000 0.337 244 Y C 1.342 176.810 175.900 -0.720 0.000 1.252 244 Y CA -0.105 57.748 58.100 -0.411 0.000 1.515 244 Y CB 0.286 38.553 38.460 -0.322 0.000 1.305 244 Y HN 0.066 nan 8.280 nan 0.000 0.600 245 L N 5.685 125.675 121.223 -2.055 0.000 3.742 245 L HA -0.389 3.953 4.340 0.002 0.000 0.431 245 L C 0.019 176.396 176.870 -0.821 0.000 1.220 245 L CA 0.858 54.653 54.840 -1.742 0.000 0.863 245 L CB -1.545 39.716 42.059 -1.329 0.000 1.751 245 L HN 0.797 nan 8.230 nan 0.000 0.922 246 D N -1.681 118.443 120.400 -0.459 0.000 2.708 246 D HA -0.206 4.435 4.640 0.002 0.000 0.236 246 D C 0.800 177.030 176.300 -0.117 0.000 1.146 246 D CA 1.349 55.295 54.000 -0.091 0.000 0.662 246 D CB -0.457 40.336 40.800 -0.012 0.000 1.059 246 D HN 0.707 nan 8.370 nan 0.000 0.428 247 A N 0.453 123.195 122.820 -0.131 0.000 3.173 247 A HA 0.497 4.818 4.320 0.002 0.000 0.304 247 A C 0.450 178.027 177.584 -0.012 0.000 1.318 247 A CA -0.399 51.590 52.037 -0.081 0.000 1.069 247 A CB 0.229 19.169 19.000 -0.101 0.000 1.147 247 A HN 0.286 nan 8.150 nan 0.000 0.547 248 M N 0.592 120.195 119.600 0.006 0.000 2.573 248 M HA 0.419 4.900 4.480 0.002 0.000 0.309 248 M C -1.138 175.176 176.300 0.025 0.000 1.202 248 M CA -0.402 54.916 55.300 0.029 0.000 0.975 248 M CB 1.438 34.064 32.600 0.043 0.000 1.600 248 M HN 0.496 nan 8.290 nan 0.000 0.479 249 D N -0.126 120.293 120.400 0.032 0.000 2.756 249 D HA 0.288 4.929 4.640 0.002 0.000 0.226 249 D C -0.002 176.317 176.300 0.030 0.000 1.186 249 D CA -0.267 53.751 54.000 0.030 0.000 0.845 249 D CB 2.180 43.002 40.800 0.035 0.000 1.610 249 D HN 0.691 nan 8.370 nan 0.000 0.465 250 S N 1.927 117.643 115.700 0.026 0.000 2.365 250 S HA -0.159 4.312 4.470 0.002 0.000 0.225 250 S C 1.060 175.676 174.600 0.027 0.000 1.039 250 S CA 0.987 59.202 58.200 0.025 0.000 1.033 250 S CB -0.090 63.123 63.200 0.021 0.000 0.887 250 S HN 0.487 nan 8.310 nan 0.000 0.447 251 N N 0.752 119.469 118.700 0.029 0.000 2.841 251 N HA 0.323 5.064 4.740 0.002 0.000 0.257 251 N C -2.560 172.971 175.510 0.035 0.000 1.396 251 N CA -2.094 50.974 53.050 0.030 0.000 0.823 251 N CB 1.150 39.653 38.487 0.027 0.000 1.162 251 N HN -0.082 nan 8.380 nan 0.000 0.503 252 P HA -0.177 nan 4.420 nan 0.000 0.216 252 P C 1.613 178.940 177.300 0.045 0.000 1.157 252 P CA 0.708 63.835 63.100 0.044 0.000 0.880 252 P CB 0.460 32.188 31.700 0.047 0.000 0.791 253 L N -0.821 120.427 121.223 0.041 0.000 2.093 253 L HA -0.081 4.260 4.340 0.002 0.000 0.208 253 L C 2.383 179.276 176.870 0.038 0.000 1.085 253 L CA 1.967 56.831 54.840 0.041 0.000 0.755 253 L CB -1.653 40.427 42.059 0.035 0.000 0.904 253 L HN -0.095 nan 8.230 nan 0.000 0.435 254 S N -1.165 114.555 115.700 0.034 0.000 2.402 254 S HA -0.142 4.329 4.470 0.002 0.000 0.229 254 S C 1.952 176.573 174.600 0.036 0.000 1.021 254 S CA 1.343 59.562 58.200 0.032 0.000 0.974 254 S CB -0.417 62.800 63.200 0.028 0.000 0.800 254 S HN 0.448 nan 8.310 nan 0.000 0.484 255 L N 1.573 122.820 121.223 0.040 0.000 2.072 255 L HA 0.235 4.576 4.340 0.002 0.000 0.205 255 L C 2.285 179.183 176.870 0.047 0.000 1.079 255 L CA 2.187 57.054 54.840 0.044 0.000 0.752 255 L CB -1.383 40.704 42.059 0.047 0.000 0.906 255 L HN 0.315 nan 8.230 nan 0.000 0.436 256 G N -0.368 108.462 108.800 0.050 0.000 2.418 256 G HA2 -0.225 3.736 3.960 0.002 0.000 0.217 256 G HA3 -0.225 3.736 3.960 0.002 0.000 0.217 256 G C 1.466 176.399 174.900 0.056 0.000 1.158 256 G CA 0.974 46.108 45.100 0.056 0.000 0.771 256 G HN 0.362 nan 8.290 nan 0.000 0.545 257 L N 1.366 122.619 121.223 0.051 0.000 2.083 257 L HA 0.086 4.427 4.340 0.002 0.000 0.209 257 L C 3.238 180.136 176.870 0.048 0.000 1.083 257 L CA 1.573 56.442 54.840 0.049 0.000 0.752 257 L CB -0.871 41.211 42.059 0.038 0.000 0.899 257 L HN 0.285 nan 8.230 nan 0.000 0.433 258 A N -0.989 121.856 122.820 0.042 0.000 1.877 258 A HA -0.154 4.168 4.320 0.002 0.000 0.216 258 A C 2.415 180.023 177.584 0.039 0.000 1.186 258 A CA 1.921 53.981 52.037 0.038 0.000 0.620 258 A CB -0.969 18.053 19.000 0.037 0.000 0.822 258 A HN 0.185 nan 8.150 nan 0.000 0.443 259 V N -0.313 119.625 119.914 0.040 0.000 2.287 259 V HA -0.244 3.877 4.120 0.002 0.000 0.248 259 V C 2.601 178.719 176.094 0.040 0.000 1.053 259 V CA 2.051 64.370 62.300 0.031 0.000 1.027 259 V CB -0.746 31.091 31.823 0.023 0.000 0.646 259 V HN 0.376 nan 8.190 nan 0.000 0.447 260 V N -0.092 119.859 119.914 0.062 0.000 2.332 260 V HA -0.318 3.803 4.120 0.002 0.000 0.248 260 V C 2.456 178.625 176.094 0.125 0.000 1.055 260 V CA 2.396 64.765 62.300 0.114 0.000 1.038 260 V CB -0.614 31.291 31.823 0.137 0.000 0.651 260 V HN 0.699 nan 8.190 nan 0.000 0.450 261 E N 0.056 120.304 120.200 0.080 0.000 2.058 261 E HA -0.291 4.060 4.350 0.002 0.000 0.194 261 E C 2.391 179.024 176.600 0.054 0.000 0.997 261 E CA 1.466 57.902 56.400 0.061 0.000 0.801 261 E CB 0.002 29.726 29.700 0.040 0.000 0.746 261 E HN 0.388 nan 8.360 nan 0.000 0.450 262 R N 0.203 120.729 120.500 0.044 0.000 2.092 262 R HA -0.015 4.326 4.340 0.002 0.000 0.231 262 R C 2.354 178.678 176.300 0.039 0.000 1.119 262 R CA 0.881 56.998 56.100 0.028 0.000 0.970 262 R CB -0.397 29.910 30.300 0.011 0.000 0.864 262 R HN 0.275 nan 8.270 nan 0.000 0.440 263 L N 0.301 121.565 121.223 0.068 0.000 2.093 263 L HA -0.137 4.204 4.340 0.002 0.000 0.208 263 L C 1.608 178.570 176.870 0.152 0.000 1.085 263 L CA 0.955 55.858 54.840 0.105 0.000 0.755 263 L CB -0.442 41.690 42.059 0.123 0.000 0.904 263 L HN 0.207 nan 8.230 nan 0.000 0.435 264 N N 0.533 119.322 118.700 0.149 0.000 2.120 264 N HA -0.153 4.589 4.740 0.002 0.000 0.188 264 N C 1.763 177.298 175.510 0.041 0.000 1.024 264 N CA 1.220 54.322 53.050 0.086 0.000 0.852 264 N CB -0.077 38.446 38.487 0.059 0.000 1.003 264 N HN 0.335 nan 8.380 nan 0.000 0.424 265 K N 0.520 120.941 120.400 0.036 0.000 2.097 265 K HA 0.054 4.375 4.320 0.002 0.000 0.205 265 K C 2.069 178.676 176.600 0.012 0.000 1.050 265 K CA 0.671 56.968 56.287 0.016 0.000 0.938 265 K CB -0.049 32.458 32.500 0.011 0.000 0.718 265 K HN 0.157 nan 8.250 nan 0.000 0.442 266 I N 1.604 122.184 120.570 0.017 0.000 2.226 266 I HA -0.314 3.857 4.170 0.002 0.000 0.245 266 I C 2.397 178.520 176.117 0.010 0.000 1.100 266 I CA 1.405 62.709 61.300 0.007 0.000 1.374 266 I CB -0.325 37.676 38.000 0.002 0.000 1.057 266 I HN 0.240 nan 8.210 nan 0.000 0.413 267 Q N 0.155 119.970 119.800 0.025 0.000 2.084 267 Q HA -0.229 4.112 4.340 0.002 0.000 0.202 267 Q C 2.295 178.295 176.000 -0.001 0.000 0.978 267 Q CA 1.325 57.139 55.803 0.017 0.000 0.844 267 Q CB -0.244 28.508 28.738 0.023 0.000 0.898 267 Q HN 0.373 nan 8.270 nan 0.000 0.426 268 L N 0.444 121.665 121.223 -0.003 0.000 1.994 268 L HA -0.236 4.105 4.340 0.002 0.000 0.208 268 L C 2.668 179.532 176.870 -0.009 0.000 1.071 268 L CA 2.748 57.582 54.840 -0.010 0.000 0.745 268 L CB -1.240 40.814 42.059 -0.008 0.000 0.892 268 L HN 0.446 nan 8.230 nan 0.000 0.431 269 H N -2.350 116.716 119.070 -0.007 0.000 2.319 269 H HA -0.092 4.465 4.556 0.002 0.000 0.299 269 H C 2.214 177.536 175.328 -0.010 0.000 1.092 269 H CA 1.958 58.001 56.048 -0.009 0.000 1.302 269 H CB -1.250 28.507 29.762 -0.008 0.000 1.373 269 H HN 0.467 nan 8.280 nan 0.000 0.497 270 S N -0.175 115.520 115.700 -0.010 0.000 2.547 270 S HA 0.248 4.719 4.470 0.002 0.000 0.235 270 S C 2.106 176.698 174.600 -0.013 0.000 0.980 270 S CA 0.866 59.059 58.200 -0.012 0.000 0.941 270 S CB -0.521 62.672 63.200 -0.011 0.000 0.763 270 S HN 1.492 nan 8.310 nan 0.000 0.532 271 G N 1.358 110.149 108.800 -0.014 0.000 2.283 271 G HA2 -0.243 3.718 3.960 0.002 0.000 0.280 271 G HA3 -0.243 3.718 3.960 0.002 0.000 0.280 271 G C 0.020 174.908 174.900 -0.019 0.000 1.029 271 G CA 0.612 45.702 45.100 -0.017 0.000 0.840 271 G HN 0.721 nan 8.290 nan 0.000 0.505 272 S N -1.628 114.062 115.700 -0.016 0.000 2.567 272 S HA 0.651 5.122 4.470 0.002 0.000 0.270 272 S C -0.585 174.012 174.600 -0.006 0.000 1.152 272 S CA -0.643 57.547 58.200 -0.016 0.000 0.835 272 S CB 1.155 64.345 63.200 -0.017 0.000 1.115 272 S HN 0.436 nan 8.310 nan 0.000 0.459 273 K N 1.917 122.316 120.400 -0.001 0.000 2.123 273 K HA 0.548 4.869 4.320 0.002 0.000 0.259 273 K C -0.474 176.162 176.600 0.060 0.000 0.960 273 K CA -0.679 55.622 56.287 0.023 0.000 0.872 273 K CB 1.022 33.525 32.500 0.006 0.000 1.079 273 K HN 0.525 nan 8.250 nan 0.000 0.440 274 L N 1.594 122.883 121.223 0.111 0.000 2.473 274 L HA -0.001 4.340 4.340 0.002 0.000 0.268 274 L C 1.648 178.596 176.870 0.130 0.000 1.215 274 L CA 0.036 54.937 54.840 0.102 0.000 0.823 274 L CB 0.521 42.648 42.059 0.114 0.000 1.099 274 L HN 0.875 nan 8.230 nan 0.000 0.483 275 A N 2.206 125.078 122.820 0.087 0.000 1.940 275 A HA -0.084 4.237 4.320 0.002 0.000 0.219 275 A C 0.250 177.975 177.584 0.235 0.000 1.176 275 A CA 1.896 54.037 52.037 0.173 0.000 0.631 275 A CB -0.376 18.789 19.000 0.275 0.000 0.814 275 A HN 0.792 nan 8.150 nan 0.000 0.446 276 Y N -5.629 114.767 120.300 0.160 0.000 2.879 276 Y HA 0.518 5.069 4.550 0.002 0.000 0.385 276 Y C -1.588 174.288 175.900 -0.040 0.000 1.153 276 Y CA -2.143 56.028 58.100 0.119 0.000 1.245 276 Y CB -0.040 38.424 38.460 0.006 0.000 1.472 276 Y HN 0.222 nan 8.280 nan 0.000 0.490 277 L N 3.105 124.385 121.223 0.096 0.000 2.307 277 L HA 0.640 4.981 4.340 0.002 0.000 0.284 277 L C -1.299 175.573 176.870 0.004 0.000 1.023 277 L CA -0.422 54.315 54.840 -0.172 0.000 0.810 277 L CB 0.944 42.652 42.059 -0.584 0.000 1.231 277 L HN 0.848 nan 8.230 nan 0.000 0.423 278 H N 4.589 123.611 119.070 -0.080 0.000 2.587 278 H HA 0.631 5.188 4.556 0.002 0.000 0.325 278 H C -1.563 173.594 175.328 -0.285 0.000 1.012 278 H CA -0.655 55.264 56.048 -0.216 0.000 1.213 278 H CB 1.324 31.080 29.762 -0.009 0.000 1.431 278 H HN 0.432 nan 8.280 nan 0.000 0.492 279 V N 5.194 124.984 119.914 -0.206 0.000 2.487 279 V HA 0.268 4.389 4.120 0.002 0.000 0.298 279 V C 0.371 176.400 176.094 -0.108 0.000 1.028 279 V CA -0.752 61.455 62.300 -0.156 0.000 0.860 279 V CB 1.930 33.738 31.823 -0.025 0.000 0.991 279 V HN 0.794 nan 8.190 nan 0.000 0.427 280 T N 4.640 119.138 114.554 -0.092 0.000 2.845 280 T HA 0.344 4.695 4.350 0.002 0.000 0.288 280 T C -0.233 174.504 174.700 0.062 0.000 0.980 280 T CA -0.031 62.062 62.100 -0.013 0.000 1.071 280 T CB 1.149 70.052 68.868 0.059 0.000 0.941 280 T HN 0.764 nan 8.240 nan 0.000 0.487 281 Q N 3.266 123.120 119.800 0.090 0.000 2.222 281 Q HA 0.312 4.653 4.340 0.002 0.000 0.252 281 Q C -1.822 174.206 176.000 0.047 0.000 0.926 281 Q CA -2.092 53.764 55.803 0.089 0.000 0.899 281 Q CB 1.379 30.189 28.738 0.120 0.000 1.250 281 Q HN 0.268 nan 8.270 nan 0.000 0.441 282 P HA -0.064 nan 4.420 nan 0.000 0.213 282 P C -0.798 176.509 177.300 0.011 0.000 1.170 282 P CA 0.499 63.617 63.100 0.031 0.000 0.889 282 P CB 0.320 32.046 31.700 0.044 0.000 0.782 296 G N 0.111 108.916 108.800 0.009 0.000 2.712 296 G HA2 0.043 4.004 3.960 0.002 0.000 0.212 296 G HA3 0.043 4.004 3.960 0.002 0.000 0.212 296 G C 0.713 175.620 174.900 0.013 0.000 1.142 296 G CA 0.914 46.020 45.100 0.011 0.000 0.789 296 G HN 0.569 nan 8.290 nan 0.000 0.535 297 S N 0.331 116.038 115.700 0.012 0.000 2.412 297 S HA 0.039 4.510 4.470 0.002 0.000 0.223 297 S C 2.116 176.724 174.600 0.013 0.000 1.048 297 S CA 0.338 58.547 58.200 0.015 0.000 0.954 297 S CB -0.012 63.197 63.200 0.016 0.000 0.840 297 S HN 0.221 nan 8.310 nan 0.000 0.503 298 E N 1.688 121.892 120.200 0.006 0.000 2.077 298 E HA -0.133 4.218 4.350 0.002 0.000 0.193 298 E C 2.513 179.117 176.600 0.006 0.000 0.989 298 E CA 1.606 58.005 56.400 -0.001 0.000 0.800 298 E CB -0.601 29.092 29.700 -0.011 0.000 0.746 298 E HN 0.720 nan 8.360 nan 0.000 0.452 299 E N 1.513 121.718 120.200 0.009 0.000 2.072 299 E HA -0.213 4.138 4.350 0.002 0.000 0.191 299 E C 1.807 178.417 176.600 0.018 0.000 0.985 299 E CA 1.539 57.947 56.400 0.013 0.000 0.801 299 E CB -0.732 28.974 29.700 0.012 0.000 0.750 299 E HN 0.474 nan 8.360 nan 0.000 0.452 300 E N -0.252 119.959 120.200 0.018 0.000 2.153 300 E HA -0.230 4.121 4.350 0.002 0.000 0.194 300 E C 2.013 178.630 176.600 0.028 0.000 0.988 300 E CA 1.278 57.691 56.400 0.022 0.000 0.811 300 E CB 0.071 29.784 29.700 0.021 0.000 0.746 300 E HN 0.498 nan 8.360 nan 0.000 0.466 301 E N 0.084 120.302 120.200 0.029 0.000 2.112 301 E HA -0.080 4.271 4.350 0.002 0.000 0.190 301 E C 1.933 178.564 176.600 0.051 0.000 0.979 301 E CA 0.874 57.298 56.400 0.040 0.000 0.814 301 E CB -0.147 29.573 29.700 0.033 0.000 0.762 301 E HN 0.360 nan 8.360 nan 0.000 0.460 302 A N 1.723 124.568 122.820 0.042 0.000 1.969 302 A HA -0.146 4.175 4.320 0.002 0.000 0.218 302 A C 2.115 179.725 177.584 0.042 0.000 1.169 302 A CA 0.931 52.999 52.037 0.051 0.000 0.635 302 A CB -0.216 18.807 19.000 0.038 0.000 0.810 302 A HN 0.005 nan 8.150 nan 0.000 0.445 303 R N -0.607 119.912 120.500 0.031 0.000 2.075 303 R HA -0.051 4.290 4.340 0.002 0.000 0.232 303 R C 2.136 178.449 176.300 0.022 0.000 1.126 303 R CA 1.100 57.213 56.100 0.021 0.000 0.963 303 R CB -1.025 29.286 30.300 0.019 0.000 0.858 303 R HN 0.547 nan 8.270 nan 0.000 0.435 304 L N 0.854 122.099 121.223 0.036 0.000 1.994 304 L HA -0.172 4.170 4.340 0.002 0.000 0.208 304 L C 2.042 178.944 176.870 0.053 0.000 1.071 304 L CA 1.862 56.728 54.840 0.045 0.000 0.745 304 L CB -0.655 41.438 42.059 0.057 0.000 0.892 304 L HN 0.122 nan 8.230 nan 0.000 0.431 305 M N -0.497 119.152 119.600 0.081 0.000 2.080 305 M HA -0.190 4.291 4.480 0.002 0.000 0.260 305 M C 2.304 178.581 176.300 -0.039 0.000 1.068 305 M CA 1.426 56.799 55.300 0.122 0.000 1.109 305 M CB -1.439 31.283 32.600 0.203 0.000 1.342 305 M HN 0.257 nan 8.290 nan 0.000 0.405 306 R N 0.091 120.567 120.500 -0.040 0.000 2.096 306 R HA -0.067 4.274 4.340 0.002 0.000 0.235 306 R C 2.083 178.303 176.300 -0.133 0.000 1.127 306 R CA 1.578 57.614 56.100 -0.107 0.000 0.968 306 R CB -1.130 29.144 30.300 -0.043 0.000 0.861 306 R HN 0.384 nan 8.270 nan 0.000 0.440 307 T N 1.665 116.178 114.554 -0.070 0.000 2.788 307 T HA -0.050 4.301 4.350 0.002 0.000 0.268 307 T C 1.900 176.563 174.700 -0.062 0.000 1.044 307 T CA 1.073 63.143 62.100 -0.049 0.000 1.139 307 T CB -0.062 68.800 68.868 -0.011 0.000 0.867 307 T HN 0.169 nan 8.240 nan 0.000 0.454 308 L N 0.362 121.543 121.223 -0.070 0.000 2.109 308 L HA 0.013 4.354 4.340 0.002 0.000 0.207 308 L C 2.963 179.732 176.870 -0.168 0.000 1.086 308 L CA 0.964 55.784 54.840 -0.033 0.000 0.760 308 L CB -0.534 41.575 42.059 0.084 0.000 0.910 308 L HN 0.073 nan 8.230 nan 0.000 0.437 309 R N 0.919 121.093 120.500 -0.545 0.000 2.066 309 R HA -0.125 4.216 4.340 0.002 0.000 0.232 309 R C 1.892 178.033 176.300 -0.266 0.000 1.131 309 R CA 1.484 57.109 56.100 -0.793 0.000 0.955 309 R CB -0.418 29.165 30.300 -1.195 0.000 0.851 309 R HN 0.408 nan 8.270 nan 0.000 0.432 310 N N 0.775 119.364 118.700 -0.186 0.000 2.223 310 N HA -0.126 4.615 4.740 0.002 0.000 0.185 310 N C 1.548 177.032 175.510 -0.044 0.000 1.016 310 N CA 1.432 54.428 53.050 -0.091 0.000 0.863 310 N CB -0.232 38.214 38.487 -0.068 0.000 0.983 310 N HN 0.289 nan 8.380 nan 0.000 0.429 311 A N -0.175 122.633 122.820 -0.020 0.000 1.970 311 A HA -0.060 4.261 4.320 0.002 0.000 0.216 311 A C 0.895 178.528 177.584 0.082 0.000 1.170 311 A CA 0.184 52.237 52.037 0.027 0.000 0.645 311 A CB -0.482 18.542 19.000 0.039 0.000 0.816 311 A HN 0.387 nan 8.150 nan 0.000 0.447 312 Y N 1.175 121.465 120.300 -0.017 0.000 2.319 312 Y HA 0.329 4.880 4.550 0.002 0.000 0.328 312 Y C 0.070 175.989 175.900 0.032 0.000 1.133 312 Y CA -0.484 57.635 58.100 0.032 0.000 1.265 312 Y CB 0.599 39.118 38.460 0.098 0.000 1.218 312 Y HN 0.279 nan 8.280 nan 0.000 0.508 313 Q N 5.889 125.245 119.800 -0.740 0.000 2.673 313 Q HA 0.464 4.805 4.340 0.002 0.000 0.224 313 Q C -0.158 175.303 176.000 -0.898 0.000 1.226 313 Q CA -0.135 55.309 55.803 -0.599 0.000 1.019 313 Q CB 0.626 29.177 28.738 -0.311 0.000 1.312 313 Q HN 0.969 nan 8.270 nan 0.000 0.566 314 G N 0.220 108.579 108.800 -0.736 0.000 2.333 314 G HA2 0.023 3.984 3.960 0.002 0.000 0.288 314 G HA3 0.023 3.984 3.960 0.002 0.000 0.288 314 G C -0.917 174.117 174.900 0.224 0.000 1.286 314 G CA -0.940 43.993 45.100 -0.278 0.000 0.865 314 G HN 0.172 nan 8.290 nan 0.000 0.506 315 T N 0.503 115.308 114.554 0.418 0.000 2.930 315 T HA 0.448 4.799 4.350 0.002 0.000 0.306 315 T C -0.950 174.045 174.700 0.491 0.000 1.045 315 T CA 0.719 63.070 62.100 0.418 0.000 1.134 315 T CB 0.604 69.703 68.868 0.384 0.000 0.961 315 T HN 0.587 nan 8.240 nan 0.000 0.545 316 F N 3.450 123.468 119.950 0.113 0.000 2.507 316 F HA 0.576 5.104 4.527 0.002 0.000 0.328 316 F C -0.959 174.761 175.800 -0.133 0.000 1.136 316 F CA -1.298 56.730 58.000 0.047 0.000 0.930 316 F CB 0.823 39.867 39.000 0.073 0.000 1.166 316 F HN 0.402 nan 8.300 nan 0.000 0.436 317 I N 6.864 127.034 120.570 -0.666 0.000 2.330 317 I HA 0.257 4.428 4.170 0.002 0.000 0.289 317 I C -0.259 175.387 176.117 -0.786 0.000 1.001 317 I CA -0.790 60.074 61.300 -0.728 0.000 1.193 317 I CB 0.786 38.169 38.000 -1.028 0.000 1.345 317 I HN 0.689 nan 8.210 nan 0.000 0.461 318 C N 3.365 122.300 119.300 -0.608 0.000 2.398 318 C HA 0.860 5.321 4.460 0.002 0.000 0.364 318 C C 0.338 175.048 174.990 -0.466 0.000 1.219 318 C CA -0.409 58.328 59.018 -0.469 0.000 2.312 318 C CB 1.113 28.659 27.740 -0.323 0.000 2.428 318 C HN 0.822 nan 8.230 nan 0.000 0.564 319 S N 0.335 115.935 115.700 -0.167 0.000 2.547 319 S HA 0.799 5.270 4.470 0.002 0.000 0.270 319 S C -0.615 174.114 174.600 0.215 0.000 1.150 319 S CA 0.623 58.803 58.200 -0.033 0.000 0.850 319 S CB 1.275 64.476 63.200 0.000 0.000 1.118 319 S HN 2.920 nan 8.310 nan 0.000 0.461 320 G N 1.083 110.016 108.800 0.221 0.000 3.152 320 G HA2 0.452 4.413 3.960 0.002 0.000 0.666 320 G HA3 0.452 4.413 3.960 0.002 0.000 0.666 320 G C 0.923 175.824 174.900 0.002 0.000 1.205 320 G CA 0.429 45.589 45.100 0.100 0.000 1.178 320 G HN 2.160 nan 8.290 nan 0.000 0.510 321 G N 0.223 109.014 108.800 -0.016 0.000 2.187 321 G HA2 -0.248 3.713 3.960 0.002 0.000 0.261 321 G HA3 -0.248 3.713 3.960 0.002 0.000 0.261 321 G C 0.615 175.434 174.900 -0.135 0.000 1.000 321 G CA 1.127 46.186 45.100 -0.067 0.000 0.718 321 G HN 1.576 nan 8.290 nan 0.000 0.519 322 Y N 1.151 121.408 120.300 -0.071 0.000 2.397 322 Y HA 0.466 5.017 4.550 0.002 0.000 0.335 322 Y C 1.481 177.465 175.900 0.141 0.000 1.213 322 Y CA 0.800 58.856 58.100 -0.073 0.000 1.391 322 Y CB 1.037 39.292 38.460 -0.342 0.000 1.293 322 Y HN 0.366 nan 8.280 nan 0.000 0.557 323 T N -1.208 113.547 114.554 0.335 0.000 2.858 323 T HA 0.358 4.709 4.350 0.002 0.000 0.285 323 T C 0.953 175.863 174.700 0.349 0.000 1.052 323 T CA -1.046 61.249 62.100 0.326 0.000 1.009 323 T CB 1.678 70.631 68.868 0.141 0.000 1.241 323 T HN 0.678 nan 8.240 nan 0.000 0.542 324 R N 0.209 120.804 120.500 0.158 0.000 2.083 324 R HA -0.142 4.199 4.340 0.002 0.000 0.237 324 R C 2.079 178.457 176.300 0.130 0.000 1.137 324 R CA 2.037 58.193 56.100 0.094 0.000 0.951 324 R CB -0.485 29.818 30.300 0.006 0.000 0.851 324 R HN 0.772 nan 8.270 nan 0.000 0.434 325 E N 0.523 120.785 120.200 0.104 0.000 2.051 325 E HA -0.145 4.206 4.350 0.002 0.000 0.192 325 E C 1.993 178.662 176.600 0.115 0.000 0.991 325 E CA 1.479 57.932 56.400 0.089 0.000 0.799 325 E CB -0.180 29.555 29.700 0.060 0.000 0.748 325 E HN 0.386 nan 8.360 nan 0.000 0.449 326 L N -0.837 120.471 121.223 0.140 0.000 2.141 326 L HA -0.037 4.304 4.340 0.002 0.000 0.209 326 L C 2.384 179.430 176.870 0.292 0.000 1.094 326 L CA 1.045 55.988 54.840 0.172 0.000 0.763 326 L CB -0.619 41.486 42.059 0.077 0.000 0.908 326 L HN 0.277 nan 8.230 nan 0.000 0.437 327 G N 0.370 109.359 108.800 0.314 0.000 2.408 327 G HA2 -0.187 3.774 3.960 0.002 0.000 0.217 327 G HA3 -0.187 3.774 3.960 0.002 0.000 0.217 327 G C 1.592 176.567 174.900 0.125 0.000 1.150 327 G CA 0.505 45.740 45.100 0.225 0.000 0.776 327 G HN 0.261 nan 8.290 nan 0.000 0.542 328 I N 0.320 120.966 120.570 0.127 0.000 2.202 328 I HA -0.127 4.044 4.170 0.002 0.000 0.242 328 I C 2.654 178.819 176.117 0.081 0.000 1.091 328 I CA 1.381 62.735 61.300 0.091 0.000 1.368 328 I CB -0.207 37.848 38.000 0.092 0.000 1.058 328 I HN 0.276 nan 8.210 nan 0.000 0.410 329 E N 1.467 121.723 120.200 0.094 0.000 2.051 329 E HA -0.274 4.077 4.350 0.002 0.000 0.192 329 E C 2.301 178.952 176.600 0.085 0.000 0.991 329 E CA 1.497 57.947 56.400 0.083 0.000 0.799 329 E CB -0.059 29.693 29.700 0.086 0.000 0.748 329 E HN 0.461 nan 8.360 nan 0.000 0.449 330 A N 0.646 123.536 122.820 0.117 0.000 1.892 330 A HA -0.191 4.130 4.320 0.002 0.000 0.218 330 A C 2.430 180.042 177.584 0.046 0.000 1.188 330 A CA 1.904 54.003 52.037 0.103 0.000 0.631 330 A CB -0.822 18.243 19.000 0.108 0.000 0.822 330 A HN 0.248 nan 8.150 nan 0.000 0.447 331 V N -0.387 119.541 119.914 0.023 0.000 2.283 331 V HA -0.183 3.938 4.120 0.002 0.000 0.243 331 V C 3.070 179.179 176.094 0.026 0.000 1.039 331 V CA 1.844 64.147 62.300 0.005 0.000 1.016 331 V CB -1.343 30.473 31.823 -0.011 0.000 0.650 331 V HN 0.627 nan 8.190 nan 0.000 0.449 332 A N -0.489 122.354 122.820 0.038 0.000 1.917 332 A HA -0.302 4.019 4.320 0.002 0.000 0.219 332 A C 2.061 179.667 177.584 0.036 0.000 1.182 332 A CA 2.028 54.089 52.037 0.040 0.000 0.633 332 A CB -0.502 18.525 19.000 0.045 0.000 0.819 332 A HN 0.675 nan 8.150 nan 0.000 0.448 333 Q N -1.539 118.283 119.800 0.037 0.000 2.365 333 Q HA 0.299 4.640 4.340 0.002 0.000 0.203 333 Q C 0.997 177.012 176.000 0.025 0.000 0.929 333 Q CA 0.287 56.109 55.803 0.032 0.000 0.948 333 Q CB 0.074 28.833 28.738 0.036 0.000 1.043 333 Q HN 0.879 nan 8.270 nan 0.000 0.505 334 G N 1.328 110.143 108.800 0.025 0.000 2.160 334 G HA2 -0.264 3.697 3.960 0.002 0.000 0.251 334 G HA3 -0.264 3.697 3.960 0.002 0.000 0.251 334 G C 0.276 175.182 174.900 0.010 0.000 1.008 334 G CA 0.469 45.581 45.100 0.019 0.000 0.724 334 G HN 0.344 nan 8.290 nan 0.000 0.514 335 D N 0.074 120.488 120.400 0.024 0.000 2.277 335 D HA 0.401 5.043 4.640 0.002 0.000 0.208 335 D C 1.398 177.743 176.300 0.075 0.000 0.962 335 D CA 1.629 55.644 54.000 0.026 0.000 0.865 335 D CB 0.331 41.173 40.800 0.071 0.000 0.939 335 D HN 1.119 nan 8.370 nan 0.000 0.510 336 A N -0.133 122.738 122.820 0.085 0.000 2.608 336 A HA 0.352 4.673 4.320 0.002 0.000 0.292 336 A C -0.366 177.204 177.584 -0.023 0.000 1.066 336 A CA -0.644 51.482 52.037 0.149 0.000 0.676 336 A CB 1.055 20.116 19.000 0.101 0.000 1.277 336 A HN -0.235 nan 8.150 nan 0.000 0.413 337 D N -0.145 120.187 120.400 -0.115 0.000 2.262 337 D HA 0.205 4.846 4.640 0.002 0.000 0.212 337 D C 0.280 176.284 176.300 -0.494 0.000 0.964 337 D CA 1.191 54.952 54.000 -0.399 0.000 0.875 337 D CB 0.282 40.668 40.800 -0.690 0.000 0.996 337 D HN 0.442 nan 8.370 nan 0.000 0.497 338 L N 0.483 121.455 121.223 -0.419 0.000 2.371 338 L HA 0.514 4.855 4.340 0.002 0.000 0.262 338 L C -0.850 175.784 176.870 -0.393 0.000 1.006 338 L CA -1.002 53.605 54.840 -0.389 0.000 0.818 338 L CB 3.152 44.960 42.059 -0.419 0.000 1.354 338 L HN -0.361 nan 8.230 nan 0.000 0.415 339 V N 0.513 120.221 119.914 -0.343 0.000 2.483 339 V HA 0.432 4.553 4.120 0.002 0.000 0.297 339 V C -0.126 175.726 176.094 -0.403 0.000 1.027 339 V CA -0.556 61.460 62.300 -0.473 0.000 0.855 339 V CB 1.879 33.434 31.823 -0.446 0.000 0.995 339 V HN 0.871 nan 8.190 nan 0.000 0.424 340 S N 4.403 119.819 115.700 -0.473 0.000 2.489 340 S HA 0.773 5.245 4.470 0.002 0.000 0.291 340 S C -1.174 173.225 174.600 -0.336 0.000 1.151 340 S CA -0.575 57.465 58.200 -0.268 0.000 1.082 340 S CB 0.946 64.037 63.200 -0.181 0.000 1.019 340 S HN 0.479 nan 8.310 nan 0.000 0.492 341 Y N 1.190 121.522 120.300 0.054 0.000 2.364 341 Y HA 0.622 5.174 4.550 0.002 0.000 0.340 341 Y C 1.170 177.130 175.900 0.100 0.000 0.975 341 Y CA -0.480 57.671 58.100 0.085 0.000 1.089 341 Y CB 2.123 40.615 38.460 0.053 0.000 1.192 341 Y HN 0.914 nan 8.280 nan 0.000 0.454 342 G N 2.181 111.054 108.800 0.121 0.000 2.548 342 G HA2 0.023 3.985 3.960 0.002 0.000 0.221 342 G HA3 0.023 3.985 3.960 0.002 0.000 0.221 342 G C 1.242 176.093 174.900 -0.082 0.000 1.796 342 G CA -0.206 44.886 45.100 -0.014 0.000 0.889 342 G HN 0.613 nan 8.290 nan 0.000 0.599 343 R N 0.003 120.358 120.500 -0.242 0.000 2.112 343 R HA -0.063 4.278 4.340 0.002 0.000 0.242 343 R C 2.684 178.858 176.300 -0.209 0.000 1.137 343 R CA 1.500 57.302 56.100 -0.498 0.000 0.944 343 R CB -0.759 28.958 30.300 -0.971 0.000 0.857 343 R HN 0.287 nan 8.270 nan 0.000 0.435 344 L N -0.738 120.496 121.223 0.018 0.000 2.079 344 L HA -0.207 4.134 4.340 0.002 0.000 0.210 344 L C 2.249 179.090 176.870 -0.047 0.000 1.081 344 L CA 0.980 55.861 54.840 0.068 0.000 0.752 344 L CB -0.358 41.722 42.059 0.035 0.000 0.896 344 L HN 0.135 nan 8.230 nan 0.000 0.433 345 F N 0.112 119.999 119.950 -0.104 0.000 2.407 345 F HA -0.109 4.419 4.527 0.002 0.000 0.299 345 F C 2.222 177.893 175.800 -0.216 0.000 1.097 345 F CA 0.784 58.690 58.000 -0.156 0.000 1.422 345 F CB -0.219 38.713 39.000 -0.113 0.000 1.067 345 F HN -0.055 nan 8.300 nan 0.000 0.539 346 I N -0.726 119.828 120.570 -0.025 0.000 2.202 346 I HA -0.285 3.886 4.170 0.002 0.000 0.242 346 I C 2.251 178.078 176.117 -0.482 0.000 1.091 346 I CA 1.786 62.997 61.300 -0.148 0.000 1.368 346 I CB -0.517 37.336 38.000 -0.245 0.000 1.058 346 I HN 0.120 nan 8.210 nan 0.000 0.410 347 S N -0.698 114.632 115.700 -0.617 0.000 2.575 347 S HA 0.124 4.595 4.470 0.002 0.000 0.215 347 S C 0.269 174.622 174.600 -0.412 0.000 0.966 347 S CA -0.320 57.215 58.200 -1.109 0.000 0.911 347 S CB -0.396 62.438 63.200 -0.610 0.000 0.780 347 S HN 0.344 nan 8.310 nan 0.000 0.514 348 N N 2.122 120.660 118.700 -0.269 0.000 2.664 348 N HA 0.405 5.146 4.740 0.002 0.000 0.257 348 N C -2.626 172.747 175.510 -0.228 0.000 1.108 348 N CA -1.590 51.321 53.050 -0.232 0.000 0.822 348 N CB 1.958 40.295 38.487 -0.250 0.000 1.199 348 N HN 0.003 nan 8.380 nan 0.000 0.529 349 P HA -0.141 nan 4.420 nan 0.000 0.215 349 P C -0.032 177.159 177.300 -0.183 0.000 1.153 349 P CA 1.329 64.215 63.100 -0.356 0.000 0.853 349 P CB 0.106 31.226 31.700 -0.967 0.000 0.788 350 D N -0.717 119.526 120.400 -0.261 0.000 2.889 350 D HA 0.023 4.664 4.640 0.002 0.000 0.243 350 D C 1.291 177.488 176.300 -0.172 0.000 1.270 350 D CA -0.461 53.501 54.000 -0.063 0.000 0.838 350 D CB -0.744 40.110 40.800 0.090 0.000 1.040 350 D HN -0.017 nan 8.370 nan 0.000 0.480 351 L N 0.282 121.287 121.223 -0.364 0.000 2.042 351 L HA -0.179 4.162 4.340 0.002 0.000 0.210 351 L C 1.875 178.454 176.870 -0.485 0.000 1.076 351 L CA 1.476 55.948 54.840 -0.614 0.000 0.749 351 L CB -0.348 40.897 42.059 -1.358 0.000 0.893 351 L HN 0.079 nan 8.230 nan 0.000 0.432 352 V N -0.592 119.099 119.914 -0.372 0.000 2.287 352 V HA -0.341 3.780 4.120 0.002 0.000 0.248 352 V C 2.550 178.611 176.094 -0.054 0.000 1.053 352 V CA 2.154 64.315 62.300 -0.232 0.000 1.027 352 V CB -0.728 30.974 31.823 -0.202 0.000 0.646 352 V HN 0.586 nan 8.190 nan 0.000 0.447 353 M N 0.032 119.600 119.600 -0.053 0.000 2.159 353 M HA -0.108 4.373 4.480 0.002 0.000 0.263 353 M C 2.182 178.435 176.300 -0.079 0.000 1.063 353 M CA 1.747 57.022 55.300 -0.043 0.000 1.110 353 M CB -0.537 32.061 32.600 -0.003 0.000 1.374 353 M HN 0.149 nan 8.290 nan 0.000 0.411 354 R N -0.422 120.014 120.500 -0.105 0.000 2.075 354 R HA -0.021 4.320 4.340 0.002 0.000 0.232 354 R C 2.218 178.453 176.300 -0.107 0.000 1.126 354 R CA 1.726 57.759 56.100 -0.113 0.000 0.963 354 R CB -0.624 29.588 30.300 -0.147 0.000 0.858 354 R HN 0.421 nan 8.270 nan 0.000 0.435 355 I N 1.055 121.557 120.570 -0.113 0.000 2.361 355 I HA -0.272 3.899 4.170 0.002 0.000 0.251 355 I C 2.608 178.763 176.117 0.062 0.000 1.133 355 I CA 1.215 62.488 61.300 -0.044 0.000 1.413 355 I CB -0.207 37.735 38.000 -0.098 0.000 1.073 355 I HN 0.175 nan 8.210 nan 0.000 0.424 356 K N 1.441 121.828 120.400 -0.021 0.000 2.062 356 K HA -0.091 4.230 4.320 0.002 0.000 0.205 356 K C 1.925 178.360 176.600 -0.274 0.000 1.051 356 K CA 1.171 57.181 56.287 -0.461 0.000 0.941 356 K CB 0.071 32.029 32.500 -0.904 0.000 0.719 356 K HN 0.272 nan 8.250 nan 0.000 0.440 357 L N 0.879 121.998 121.223 -0.173 0.000 2.591 357 L HA 0.057 4.398 4.340 0.002 0.000 0.228 357 L C 0.355 177.178 176.870 -0.079 0.000 1.133 357 L CA 0.110 54.878 54.840 -0.120 0.000 0.880 357 L CB -0.621 41.381 42.059 -0.094 0.000 1.033 357 L HN 0.447 nan 8.230 nan 0.000 0.450 358 N N 0.718 119.377 118.700 -0.069 0.000 2.725 358 N HA -0.182 4.559 4.740 0.002 0.000 0.251 358 N C 0.002 175.484 175.510 -0.047 0.000 1.031 358 N CA 0.095 53.117 53.050 -0.046 0.000 0.720 358 N CB -0.131 38.337 38.487 -0.031 0.000 0.930 358 N HN 0.394 nan 8.380 nan 0.000 0.543 359 A N 0.837 123.624 122.820 -0.056 0.000 2.264 359 A HA 0.688 5.009 4.320 0.002 0.000 0.304 359 A C -2.100 175.455 177.584 -0.048 0.000 1.100 359 A CA -1.046 50.963 52.037 -0.047 0.000 0.839 359 A CB 0.476 19.448 19.000 -0.046 0.000 1.121 359 A HN 0.279 nan 8.150 nan 0.000 0.496 360 P HA 0.286 nan 4.420 nan 0.000 0.267 360 P C -0.982 176.291 177.300 -0.045 0.000 1.200 360 P CA 0.327 63.407 63.100 -0.034 0.000 0.772 360 P CB 0.297 31.983 31.700 -0.022 0.000 0.855 361 L N 2.634 123.828 121.223 -0.048 0.000 2.334 361 L HA 0.419 4.760 4.340 0.002 0.000 0.272 361 L C 0.605 177.451 176.870 -0.040 0.000 1.020 361 L CA -1.011 53.793 54.840 -0.060 0.000 0.812 361 L CB 1.063 43.079 42.059 -0.071 0.000 1.264 361 L HN 0.310 nan 8.230 nan 0.000 0.439 362 N N 1.479 120.159 118.700 -0.033 0.000 2.483 362 N HA 0.196 4.937 4.740 0.002 0.000 0.269 362 N C -0.624 174.877 175.510 -0.014 0.000 1.209 362 N CA -0.546 52.506 53.050 0.003 0.000 0.969 362 N CB 1.173 39.695 38.487 0.057 0.000 1.173 362 N HN 0.506 nan 8.380 nan 0.000 0.475 363 K N 0.172 120.564 120.400 -0.013 0.000 2.154 363 K HA 0.234 4.555 4.320 0.002 0.000 0.264 363 K C -0.746 175.864 176.600 0.016 0.000 1.008 363 K CA -0.492 55.723 56.287 -0.121 0.000 0.937 363 K CB 0.343 32.765 32.500 -0.130 0.000 1.002 363 K HN 0.494 nan 8.250 nan 0.000 0.469 364 Y N -0.594 119.770 120.300 0.107 0.000 2.387 364 Y HA 0.400 4.951 4.550 0.002 0.000 0.330 364 Y C -0.643 175.374 175.900 0.194 0.000 1.133 364 Y CA -1.466 56.745 58.100 0.185 0.000 1.152 364 Y CB 0.767 39.366 38.460 0.232 0.000 1.215 364 Y HN 0.444 nan 8.280 nan 0.000 0.466 365 N N 3.195 122.170 118.700 0.458 0.000 2.699 365 N HA 0.165 4.906 4.740 0.002 0.000 0.232 365 N C 0.786 176.137 175.510 -0.266 0.000 1.027 365 N CA -0.422 52.706 53.050 0.130 0.000 0.920 365 N CB 1.351 39.924 38.487 0.143 0.000 1.148 365 N HN 0.825 nan 8.380 nan 0.000 0.509 366 R N 2.226 122.349 120.500 -0.629 0.000 2.185 366 R HA -0.137 4.204 4.340 0.002 0.000 0.247 366 R C 1.143 177.062 176.300 -0.635 0.000 1.159 366 R CA 1.511 56.790 56.100 -1.367 0.000 0.988 366 R CB 0.187 30.119 30.300 -0.614 0.000 0.871 366 R HN 0.352 nan 8.270 nan 0.000 0.458 367 K N -1.085 119.166 120.400 -0.248 0.000 2.211 367 K HA -0.114 4.208 4.320 0.002 0.000 0.204 367 K C 1.357 177.957 176.600 -0.001 0.000 1.047 367 K CA 1.564 57.814 56.287 -0.063 0.000 0.935 367 K CB -0.011 32.478 32.500 -0.018 0.000 0.728 367 K HN 0.076 nan 8.250 nan 0.000 0.452 368 T N 0.076 114.626 114.554 -0.006 0.000 3.269 368 T HA 0.134 4.485 4.350 0.002 0.000 0.269 368 T C 0.557 175.390 174.700 0.222 0.000 0.993 368 T CA -0.396 61.767 62.100 0.104 0.000 0.909 368 T CB -0.145 68.784 68.868 0.102 0.000 1.115 368 T HN -0.064 nan 8.240 nan 0.000 0.543 369 F N 0.622 120.532 119.950 -0.067 0.000 2.234 369 F HA 0.266 4.794 4.527 0.002 0.000 0.296 369 F C 0.935 176.424 175.800 -0.517 0.000 1.089 369 F CA 0.347 58.129 58.000 -0.363 0.000 1.343 369 F CB -0.311 38.281 39.000 -0.681 0.000 1.040 369 F HN 0.404 nan 8.300 nan 0.000 0.498 370 Y N -0.612 119.867 120.300 0.299 0.000 2.612 370 Y HA 0.195 4.746 4.550 0.002 0.000 0.250 370 Y C 1.125 177.103 175.900 0.130 0.000 1.175 370 Y CA -0.838 57.386 58.100 0.207 0.000 1.205 370 Y CB -0.991 37.641 38.460 0.286 0.000 1.201 370 Y HN -0.204 nan 8.280 nan 0.000 0.532 371 T N -2.235 112.426 114.554 0.178 0.000 2.766 371 T HA 0.092 4.443 4.350 0.002 0.000 0.295 371 T C 0.859 175.571 174.700 0.020 0.000 1.024 371 T CA -0.409 61.754 62.100 0.104 0.000 1.018 371 T CB 1.027 69.937 68.868 0.069 0.000 1.002 371 T HN 0.025 nan 8.240 nan 0.000 0.532 372 Q N -0.326 119.471 119.800 -0.005 0.000 2.392 372 Q HA 0.210 4.551 4.340 0.002 0.000 0.203 372 Q C 0.454 176.380 176.000 -0.122 0.000 0.917 372 Q CA 0.120 55.871 55.803 -0.087 0.000 0.939 372 Q CB -0.001 28.674 28.738 -0.104 0.000 1.063 372 Q HN 0.710 nan 8.270 nan 0.000 0.516 373 D N 1.298 121.652 120.400 -0.076 0.000 2.493 373 D HA -0.050 4.591 4.640 0.002 0.000 0.240 373 D C -1.517 174.741 176.300 -0.070 0.000 1.142 373 D CA -1.050 52.917 54.000 -0.055 0.000 0.872 373 D CB 1.299 42.090 40.800 -0.015 0.000 1.173 373 D HN 0.062 nan 8.370 nan 0.000 0.467 374 P HA -0.059 nan 4.420 nan 0.000 0.233 374 P C 1.048 178.453 177.300 0.176 0.000 1.167 374 P CA 0.401 63.522 63.100 0.036 0.000 0.770 374 P CB 0.746 32.462 31.700 0.027 0.000 0.837 375 V N -1.090 118.894 119.914 0.117 0.000 3.054 375 V HA 0.043 4.164 4.120 0.002 0.000 0.227 375 V C 1.059 177.214 176.094 0.102 0.000 1.252 375 V CA 0.192 62.567 62.300 0.125 0.000 1.279 375 V CB -0.126 31.739 31.823 0.069 0.000 1.118 375 V HN -0.260 nan 8.190 nan 0.000 0.504 376 V N 2.682 122.624 119.914 0.048 0.000 2.539 376 V HA 0.333 4.454 4.120 0.002 0.000 0.300 376 V C 1.544 177.655 176.094 0.029 0.000 1.019 376 V CA 1.494 63.798 62.300 0.007 0.000 1.160 376 V CB -0.443 31.378 31.823 -0.003 0.000 0.901 376 V HN 0.858 nan 8.190 nan 0.000 0.481 377 G N 3.641 112.404 108.800 -0.062 0.000 2.166 377 G HA2 -0.355 3.606 3.960 0.002 0.000 0.260 377 G HA3 -0.355 3.606 3.960 0.002 0.000 0.260 377 G C 0.320 175.403 174.900 0.305 0.000 0.986 377 G CA 0.963 46.068 45.100 0.008 0.000 0.683 377 G HN 0.898 nan 8.290 nan 0.000 0.527 378 Y N -0.152 120.189 120.300 0.069 0.000 2.846 378 Y HA 0.256 4.807 4.550 0.002 0.000 0.258 378 Y C 2.416 178.444 175.900 0.214 0.000 1.077 378 Y CA 2.015 60.175 58.100 0.100 0.000 1.270 378 Y CB 0.335 38.775 38.460 -0.035 0.000 1.476 378 Y HN 0.500 nan 8.280 nan 0.000 0.460 379 T N -2.774 111.860 114.554 0.133 0.000 3.111 379 T HA 0.155 4.506 4.350 0.002 0.000 0.284 379 T C 0.251 175.011 174.700 0.099 0.000 0.983 379 T CA 0.345 62.491 62.100 0.077 0.000 0.900 379 T CB -0.088 68.815 68.868 0.058 0.000 1.132 379 T HN 0.296 nan 8.240 nan 0.000 0.531 380 D N -0.020 120.407 120.400 0.046 0.000 2.342 380 D HA 0.071 4.712 4.640 0.002 0.000 0.221 380 D C -0.387 175.883 176.300 -0.050 0.000 1.101 380 D CA -0.578 53.418 54.000 -0.005 0.000 0.837 380 D CB -0.641 40.126 40.800 -0.055 0.000 0.938 380 D HN 0.389 nan 8.370 nan 0.000 0.508 381 Y N 2.249 122.568 120.300 0.031 0.000 2.359 381 Y HA 0.270 4.821 4.550 0.002 0.000 0.334 381 Y C -1.663 174.209 175.900 -0.048 0.000 1.058 381 Y CA -2.156 55.943 58.100 -0.002 0.000 1.244 381 Y CB 0.633 39.083 38.460 -0.016 0.000 1.187 381 Y HN -0.049 nan 8.280 nan 0.000 0.510 382 P HA 0.075 nan 4.420 nan 0.000 0.272 382 P C -0.819 176.507 177.300 0.043 0.000 1.223 382 P CA 0.010 63.192 63.100 0.136 0.000 0.784 382 P CB 0.852 32.628 31.700 0.127 0.000 0.923 383 F N -0.012 119.968 119.950 0.049 0.000 2.368 383 F HA 0.397 4.925 4.527 0.002 0.000 0.315 383 F C 1.516 177.325 175.800 0.015 0.000 1.145 383 F CA -0.359 57.658 58.000 0.028 0.000 1.095 383 F CB -0.507 38.505 39.000 0.020 0.000 1.286 383 F HN 0.185 nan 8.300 nan 0.000 0.530 384 L N 0.000 121.338 121.223 0.191 0.000 2.949 384 L HA 0.000 4.341 4.340 0.002 0.000 0.249 384 L CA 0.000 54.898 54.840 0.096 0.000 0.813 384 L CB 0.000 42.092 42.059 0.055 0.000 0.961 384 L HN 0.000 nan 8.230 nan 0.000 0.502