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 1e0w_1_A DATA FIRST_RESID 1 DATA SEQUENCE AESTLGAAAA QSGRYFGTAI ASGRLSDSTY TSIAGREFNM VTAENEMKID DATA SEQUENCE ATEPQRGQFN FSSADRVYNW AVQNGKQVRG HTLAWHSQQP GWMQSLSGSA DATA SEQUENCE LRQAMIDHIN GVMAHYKGKI VQWDVVNEAF ADGSSGARRD SNLQRSGNDW DATA SEQUENCE IEVAFRTARA ADPSAKLcYN DYNVENWTWA KTQAMYNMVR DFKQRGVPID DATA SEQUENCE cVGFQSHFNS GSPYNSNFRT TLQNFAALGV DVAITELDIQ GAPASTYANV DATA SEQUENCE TNDcLAVSRc LGITVWGVRD SDSWRSEQTP LLFNNDGSKK AAYTAVLDAL DATA SEQUENCE NG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.573 177.584 -0.018 0.000 1.274 1 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 2 E N 0.358 120.544 120.200 -0.024 0.000 2.235 2 E HA 0.567 4.916 4.350 -0.001 0.000 0.265 2 E C 0.585 177.170 176.600 -0.025 0.000 0.940 2 E CA 0.024 56.411 56.400 -0.022 0.000 0.819 2 E CB 1.818 31.504 29.700 -0.023 0.000 1.206 2 E HN 0.817 nan 8.360 nan 0.000 0.409 3 S N -1.290 114.402 115.700 -0.013 0.000 2.539 3 S HA 0.075 4.544 4.470 -0.001 0.000 0.221 3 S C 0.644 175.259 174.600 0.025 0.000 0.987 3 S CA -0.216 57.987 58.200 0.005 0.000 0.929 3 S CB -0.088 63.117 63.200 0.007 0.000 0.832 3 S HN 0.500 nan 8.310 nan 0.000 0.492 4 T N -1.270 113.280 114.554 -0.007 0.000 2.916 4 T HA 0.647 4.997 4.350 -0.001 0.000 0.292 4 T C 0.887 175.524 174.700 -0.105 0.000 1.055 4 T CA -0.958 61.134 62.100 -0.013 0.000 1.009 4 T CB 1.181 70.033 68.868 -0.028 0.000 1.118 4 T HN 0.013 nan 8.240 nan 0.000 0.497 5 L N 1.305 122.407 121.223 -0.202 0.000 2.017 5 L HA 0.095 4.435 4.340 -0.001 0.000 0.208 5 L C 3.001 179.792 176.870 -0.131 0.000 1.073 5 L CA 1.878 56.498 54.840 -0.368 0.000 0.745 5 L CB -1.061 40.578 42.059 -0.701 0.000 0.894 5 L HN 0.979 nan 8.230 nan 0.000 0.432 6 G N -0.460 108.331 108.800 -0.014 0.000 2.421 6 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.216 6 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.216 6 G C 1.770 176.717 174.900 0.078 0.000 1.171 6 G CA 0.837 46.013 45.100 0.127 0.000 0.775 6 G HN 0.467 nan 8.290 nan 0.000 0.543 7 A N 1.097 123.930 122.820 0.022 0.000 1.933 7 A HA 0.290 4.609 4.320 -0.001 0.000 0.218 7 A C 2.803 180.391 177.584 0.007 0.000 1.175 7 A CA 2.209 54.255 52.037 0.014 0.000 0.628 7 A CB -0.730 18.269 19.000 -0.003 0.000 0.814 7 A HN 0.769 nan 8.150 nan 0.000 0.444 8 A N -0.139 122.669 122.820 -0.020 0.000 1.898 8 A HA 0.186 4.505 4.320 -0.001 0.000 0.216 8 A C 2.491 180.076 177.584 0.002 0.000 1.181 8 A CA 1.979 53.998 52.037 -0.031 0.000 0.620 8 A CB -0.968 17.981 19.000 -0.086 0.000 0.819 8 A HN 1.034 nan 8.150 nan 0.000 0.442 9 A N -0.124 122.721 122.820 0.042 0.000 1.933 9 A HA 0.180 4.500 4.320 -0.001 0.000 0.218 9 A C 2.445 180.073 177.584 0.072 0.000 1.175 9 A CA 1.912 54.003 52.037 0.089 0.000 0.628 9 A CB -0.929 18.191 19.000 0.200 0.000 0.814 9 A HN 1.077 nan 8.150 nan 0.000 0.444 10 A N -0.555 122.310 122.820 0.076 0.000 2.019 10 A HA -0.189 4.130 4.320 -0.001 0.000 0.219 10 A C 1.998 179.606 177.584 0.040 0.000 1.164 10 A CA 1.509 53.585 52.037 0.066 0.000 0.644 10 A CB -0.526 18.512 19.000 0.064 0.000 0.805 10 A HN 0.682 nan 8.150 nan 0.000 0.449 11 Q N 0.060 119.876 119.800 0.026 0.000 2.291 11 Q HA -0.098 4.242 4.340 -0.001 0.000 0.206 11 Q C 1.726 177.734 176.000 0.014 0.000 0.976 11 Q CA 1.446 57.257 55.803 0.015 0.000 0.875 11 Q CB -0.173 28.568 28.738 0.005 0.000 0.927 11 Q HN 0.787 nan 8.270 nan 0.000 0.450 12 S N -1.490 114.220 115.700 0.017 0.000 2.575 12 S HA 0.341 4.811 4.470 -0.001 0.000 0.237 12 S C 1.131 175.741 174.600 0.016 0.000 0.975 12 S CA 0.063 58.270 58.200 0.012 0.000 0.960 12 S CB 0.684 63.888 63.200 0.006 0.000 0.822 12 S HN 0.443 nan 8.310 nan 0.000 0.472 13 G N 1.272 110.089 108.800 0.028 0.000 2.153 13 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.252 13 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.252 13 G C 0.079 175.008 174.900 0.048 0.000 0.994 13 G CA 0.330 45.453 45.100 0.038 0.000 0.698 13 G HN 0.645 nan 8.290 nan 0.000 0.521 14 R N -1.327 119.199 120.500 0.042 0.000 2.943 14 R HA 0.742 5.082 4.340 -0.001 0.000 0.246 14 R C -0.090 176.266 176.300 0.093 0.000 1.201 14 R CA -0.780 55.324 56.100 0.007 0.000 1.056 14 R CB 0.954 31.213 30.300 -0.067 0.000 1.243 14 R HN 0.455 nan 8.270 nan 0.000 0.498 15 Y N -1.494 118.858 120.300 0.086 0.000 2.598 15 Y HA 0.705 5.255 4.550 -0.001 0.000 0.340 15 Y C -1.229 174.776 175.900 0.176 0.000 1.038 15 Y CA -1.662 56.508 58.100 0.118 0.000 1.100 15 Y CB 1.129 39.636 38.460 0.079 0.000 1.281 15 Y HN 0.416 nan 8.280 nan 0.000 0.488 16 F N 1.450 121.618 119.950 0.363 0.000 2.539 16 F HA 0.766 5.292 4.527 -0.001 0.000 0.328 16 F C -0.007 176.098 175.800 0.509 0.000 1.148 16 F CA -0.748 57.465 58.000 0.354 0.000 0.940 16 F CB 1.532 40.672 39.000 0.234 0.000 1.194 16 F HN 0.947 nan 8.300 nan 0.000 0.438 17 G N 2.014 111.036 108.800 0.370 0.000 2.735 17 G HA2 0.627 4.587 3.960 -0.001 0.000 0.301 17 G HA3 0.627 4.587 3.960 -0.001 0.000 0.301 17 G C -1.366 173.453 174.900 -0.135 0.000 1.279 17 G CA -0.700 44.532 45.100 0.220 0.000 1.019 17 G HN 0.598 nan 8.290 nan 0.000 0.497 18 T N -1.771 112.540 114.554 -0.405 0.000 2.841 18 T HA 0.641 4.991 4.350 -0.001 0.000 0.296 18 T C -0.637 173.840 174.700 -0.370 0.000 1.166 18 T CA 0.145 61.896 62.100 -0.581 0.000 1.007 18 T CB 1.391 69.514 68.868 -1.241 0.000 1.253 18 T HN 1.169 nan 8.240 nan 0.000 0.511 19 A N 2.822 125.376 122.820 -0.443 0.000 2.331 19 A HA 0.701 5.020 4.320 -0.001 0.000 0.283 19 A C -0.470 176.857 177.584 -0.429 0.000 1.142 19 A CA -0.493 51.185 52.037 -0.599 0.000 0.812 19 A CB 0.029 18.251 19.000 -1.297 0.000 1.074 19 A HN 0.646 nan 8.150 nan 0.000 0.497 20 I N 1.509 121.887 120.570 -0.320 0.000 2.474 20 I HA 0.550 4.720 4.170 -0.001 0.000 0.294 20 I C 0.387 176.401 176.117 -0.172 0.000 1.005 20 I CA -0.303 60.871 61.300 -0.210 0.000 1.113 20 I CB 1.423 39.272 38.000 -0.252 0.000 1.289 20 I HN 0.716 nan 8.210 nan 0.000 0.436 21 A N 3.826 126.575 122.820 -0.118 0.000 2.318 21 A HA 0.513 4.833 4.320 -0.001 0.000 0.324 21 A C 0.901 178.392 177.584 -0.155 0.000 1.170 21 A CA -0.236 51.715 52.037 -0.144 0.000 0.810 21 A CB 1.036 19.934 19.000 -0.170 0.000 1.198 21 A HN 0.818 nan 8.150 nan 0.000 0.484 22 S N 2.273 117.911 115.700 -0.103 0.000 2.399 22 S HA -0.107 4.362 4.470 -0.001 0.000 0.231 22 S C 1.714 176.248 174.600 -0.111 0.000 1.022 22 S CA 1.585 59.732 58.200 -0.087 0.000 0.983 22 S CB -0.578 62.611 63.200 -0.020 0.000 0.803 22 S HN 1.290 nan 8.310 nan 0.000 0.480 23 G N 1.247 109.975 108.800 -0.120 0.000 2.559 23 G HA2 -0.033 3.927 3.960 -0.001 0.000 0.216 23 G HA3 -0.033 3.927 3.960 -0.001 0.000 0.216 23 G C 1.553 176.334 174.900 -0.198 0.000 1.126 23 G CA 0.016 45.040 45.100 -0.125 0.000 0.778 23 G HN 0.580 nan 8.290 nan 0.000 0.543 24 R N -0.515 119.792 120.500 -0.321 0.000 2.334 24 R HA 0.326 4.666 4.340 -0.001 0.000 0.216 24 R C 1.711 177.766 176.300 -0.408 0.000 0.905 24 R CA -0.276 55.502 56.100 -0.537 0.000 1.064 24 R CB 0.042 29.653 30.300 -1.148 0.000 1.046 24 R HN 0.296 nan 8.270 nan 0.000 0.508 25 L N 0.958 122.044 121.223 -0.228 0.000 2.551 25 L HA -0.053 4.286 4.340 -0.001 0.000 0.228 25 L C 1.907 178.750 176.870 -0.045 0.000 1.153 25 L CA 0.924 55.684 54.840 -0.132 0.000 0.851 25 L CB -0.196 41.765 42.059 -0.163 0.000 0.959 25 L HN 0.206 nan 8.230 nan 0.000 0.451 26 S N -2.654 113.011 115.700 -0.058 0.000 2.558 26 S HA -0.039 4.430 4.470 -0.001 0.000 0.217 26 S C 0.704 175.297 174.600 -0.012 0.000 0.975 26 S CA -0.338 57.850 58.200 -0.019 0.000 0.912 26 S CB -0.199 62.986 63.200 -0.024 0.000 0.776 26 S HN 0.283 nan 8.310 nan 0.000 0.526 27 D N 1.723 122.106 120.400 -0.029 0.000 2.339 27 D HA 0.346 4.986 4.640 -0.001 0.000 0.241 27 D C 0.465 176.806 176.300 0.068 0.000 1.183 27 D CA -0.088 53.911 54.000 -0.001 0.000 0.859 27 D CB 1.408 42.175 40.800 -0.054 0.000 1.067 27 D HN 0.096 nan 8.370 nan 0.000 0.484 28 S N 2.087 117.820 115.700 0.055 0.000 2.423 28 S HA -0.104 4.366 4.470 -0.001 0.000 0.231 28 S C 1.818 176.457 174.600 0.065 0.000 1.014 28 S CA 0.919 59.160 58.200 0.067 0.000 0.965 28 S CB 0.134 63.362 63.200 0.047 0.000 0.785 28 S HN 0.597 nan 8.310 nan 0.000 0.495 29 T N 0.809 115.397 114.554 0.057 0.000 2.737 29 T HA -0.093 4.256 4.350 -0.001 0.000 0.265 29 T C 1.522 176.252 174.700 0.051 0.000 1.038 29 T CA 1.255 63.377 62.100 0.037 0.000 1.144 29 T CB -0.457 68.428 68.868 0.029 0.000 0.866 29 T HN 0.507 nan 8.240 nan 0.000 0.434 30 Y N 2.494 122.760 120.300 -0.057 0.000 2.097 30 Y HA -0.249 4.301 4.550 -0.001 0.000 0.282 30 Y C 2.845 178.716 175.900 -0.049 0.000 1.152 30 Y CA 2.120 60.172 58.100 -0.079 0.000 1.136 30 Y CB -0.774 37.624 38.460 -0.102 0.000 0.975 30 Y HN 0.335 nan 8.280 nan 0.000 0.498 31 T N -2.449 112.187 114.554 0.136 0.000 2.867 31 T HA -0.163 4.186 4.350 -0.001 0.000 0.268 31 T C 2.052 176.867 174.700 0.192 0.000 1.057 31 T CA 1.448 63.644 62.100 0.160 0.000 1.136 31 T CB -1.012 68.022 68.868 0.275 0.000 0.874 31 T HN 0.481 nan 8.240 nan 0.000 0.466 32 S N 1.582 117.338 115.700 0.093 0.000 2.395 32 S HA 0.084 4.554 4.470 -0.001 0.000 0.225 32 S C 2.107 176.702 174.600 -0.009 0.000 1.027 32 S CA 0.572 58.803 58.200 0.051 0.000 0.965 32 S CB -0.810 62.406 63.200 0.027 0.000 0.812 32 S HN 0.550 nan 8.310 nan 0.000 0.482 33 I N 2.367 122.886 120.570 -0.086 0.000 2.202 33 I HA -0.089 4.081 4.170 -0.001 0.000 0.242 33 I C 3.109 179.144 176.117 -0.136 0.000 1.091 33 I CA 1.106 62.285 61.300 -0.203 0.000 1.368 33 I CB -0.674 37.084 38.000 -0.404 0.000 1.058 33 I HN 0.415 nan 8.210 nan 0.000 0.410 34 A N 1.026 123.807 122.820 -0.064 0.000 1.902 34 A HA -0.133 4.186 4.320 -0.001 0.000 0.217 34 A C 2.435 180.217 177.584 0.330 0.000 1.181 34 A CA 1.927 54.075 52.037 0.185 0.000 0.623 34 A CB -1.453 17.483 19.000 -0.107 0.000 0.818 34 A HN 0.465 nan 8.150 nan 0.000 0.443 35 G N -0.644 108.323 108.800 0.279 0.000 2.440 35 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.218 35 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.218 35 G C 1.761 176.678 174.900 0.027 0.000 1.154 35 G CA 1.095 46.270 45.100 0.125 0.000 0.767 35 G HN 0.574 nan 8.290 nan 0.000 0.552 36 R N 0.052 120.550 120.500 -0.002 0.000 2.073 36 R HA -0.009 4.331 4.340 -0.001 0.000 0.229 36 R C 2.206 178.461 176.300 -0.074 0.000 1.120 36 R CA 1.347 57.422 56.100 -0.043 0.000 0.967 36 R CB -0.060 30.206 30.300 -0.058 0.000 0.862 36 R HN 0.234 nan 8.270 nan 0.000 0.436 37 E N -0.673 119.429 120.200 -0.163 0.000 2.276 37 E HA 0.041 4.391 4.350 -0.001 0.000 0.193 37 E C -0.286 176.051 176.600 -0.437 0.000 0.983 37 E CA 0.425 56.600 56.400 -0.376 0.000 0.861 37 E CB 0.342 29.642 29.700 -0.666 0.000 0.817 37 E HN 0.115 nan 8.360 nan 0.000 0.485 38 F N 1.554 121.583 119.950 0.133 0.000 2.522 38 F HA 0.227 4.754 4.527 -0.001 0.000 0.324 38 F C 1.108 176.979 175.800 0.119 0.000 1.077 38 F CA -1.080 57.026 58.000 0.177 0.000 0.944 38 F CB 0.967 40.079 39.000 0.187 0.000 1.175 38 F HN -0.179 nan 8.300 nan 0.000 0.468 39 N N 0.868 119.761 118.700 0.321 0.000 2.177 39 N HA 0.279 5.018 4.740 -0.001 0.000 0.218 39 N C -0.647 174.925 175.510 0.103 0.000 1.182 39 N CA 0.000 53.153 53.050 0.171 0.000 0.882 39 N CB 0.733 39.304 38.487 0.140 0.000 1.052 39 N HN 0.601 nan 8.380 nan 0.000 0.519 40 M N 1.161 120.830 119.600 0.115 0.000 2.421 40 M HA 0.527 5.007 4.480 -0.001 0.000 0.287 40 M C -1.996 174.286 176.300 -0.030 0.000 1.183 40 M CA -0.989 54.274 55.300 -0.062 0.000 0.916 40 M CB 2.392 34.817 32.600 -0.291 0.000 1.701 40 M HN 0.032 nan 8.290 nan 0.000 0.470 41 V N 0.587 120.455 119.914 -0.077 0.000 2.735 41 V HA 0.945 5.064 4.120 -0.001 0.000 0.310 41 V C -0.830 175.198 176.094 -0.109 0.000 1.061 41 V CA -0.282 61.979 62.300 -0.064 0.000 0.913 41 V CB 1.807 33.648 31.823 0.030 0.000 1.005 41 V HN 0.857 nan 8.190 nan 0.000 0.428 42 T N 3.603 118.084 114.554 -0.121 0.000 2.807 42 T HA 0.775 5.125 4.350 -0.001 0.000 0.279 42 T C 0.189 174.812 174.700 -0.128 0.000 0.993 42 T CA 0.074 62.111 62.100 -0.105 0.000 0.970 42 T CB 1.536 70.384 68.868 -0.033 0.000 0.950 42 T HN 1.412 nan 8.240 nan 0.000 0.441 43 A N 1.990 124.773 122.820 -0.062 0.000 2.454 43 A HA 0.271 4.590 4.320 -0.001 0.000 0.260 43 A C 1.355 178.914 177.584 -0.041 0.000 1.106 43 A CA -0.371 51.641 52.037 -0.042 0.000 0.780 43 A CB 0.028 19.049 19.000 0.034 0.000 1.044 43 A HN 1.060 nan 8.150 nan 0.000 0.498 44 E N 1.946 122.056 120.200 -0.150 0.000 2.072 44 E HA -0.163 4.187 4.350 -0.001 0.000 0.191 44 E C 0.686 177.332 176.600 0.076 0.000 0.985 44 E CA 1.622 57.909 56.400 -0.189 0.000 0.801 44 E CB 0.083 29.578 29.700 -0.343 0.000 0.750 44 E HN 0.808 nan 8.360 nan 0.000 0.452 45 N N -0.998 117.751 118.700 0.081 0.000 2.104 45 N HA -0.001 4.738 4.740 -0.001 0.000 0.227 45 N C 0.701 176.297 175.510 0.144 0.000 1.321 45 N CA 0.166 53.300 53.050 0.139 0.000 0.877 45 N CB 0.531 39.074 38.487 0.094 0.000 1.117 45 N HN 0.001 nan 8.380 nan 0.000 0.486 46 E N 0.589 120.864 120.200 0.125 0.000 2.427 46 E HA 0.161 4.511 4.350 -0.001 0.000 0.196 46 E C 1.125 177.847 176.600 0.203 0.000 1.028 46 E CA 0.723 57.209 56.400 0.143 0.000 0.864 46 E CB 0.068 29.845 29.700 0.128 0.000 0.813 46 E HN 0.296 nan 8.360 nan 0.000 0.514 47 M N 0.028 119.762 119.600 0.222 0.000 2.404 47 M HA 0.166 4.645 4.480 -0.001 0.000 0.271 47 M C -0.030 176.450 176.300 0.300 0.000 1.128 47 M CA -0.066 55.413 55.300 0.299 0.000 0.982 47 M CB 0.528 33.300 32.600 0.287 0.000 1.445 47 M HN -0.162 nan 8.290 nan 0.000 0.495 48 K N 0.532 121.075 120.400 0.238 0.000 2.132 48 K HA 0.231 4.551 4.320 -0.001 0.000 0.240 48 K C 1.062 177.791 176.600 0.215 0.000 1.036 48 K CA -0.181 56.239 56.287 0.221 0.000 0.888 48 K CB 1.169 33.807 32.500 0.231 0.000 1.071 48 K HN 0.082 nan 8.250 nan 0.000 0.502 49 I N 1.177 121.825 120.570 0.131 0.000 2.202 49 I HA -0.289 3.881 4.170 -0.001 0.000 0.242 49 I C 1.973 178.084 176.117 -0.011 0.000 1.091 49 I CA 1.307 62.590 61.300 -0.029 0.000 1.368 49 I CB -0.476 37.344 38.000 -0.299 0.000 1.058 49 I HN 0.723 nan 8.210 nan 0.000 0.410 50 D N 1.917 122.298 120.400 -0.032 0.000 2.144 50 D HA -0.191 4.448 4.640 -0.001 0.000 0.199 50 D C 2.012 178.333 176.300 0.034 0.000 0.984 50 D CA 1.628 55.611 54.000 -0.029 0.000 0.834 50 D CB -0.422 40.343 40.800 -0.059 0.000 0.955 50 D HN 0.343 nan 8.370 nan 0.000 0.465 51 A N 0.329 123.191 122.820 0.070 0.000 1.968 51 A HA -0.033 4.287 4.320 -0.001 0.000 0.217 51 A C 2.331 179.954 177.584 0.066 0.000 1.169 51 A CA 2.161 54.243 52.037 0.075 0.000 0.638 51 A CB -0.779 18.286 19.000 0.108 0.000 0.812 51 A HN 0.470 nan 8.150 nan 0.000 0.446 52 T N -3.572 111.050 114.554 0.114 0.000 3.037 52 T HA 0.176 4.526 4.350 -0.001 0.000 0.252 52 T C 0.636 175.331 174.700 -0.009 0.000 1.073 52 T CA 0.811 62.945 62.100 0.058 0.000 1.091 52 T CB 0.094 69.110 68.868 0.247 0.000 0.935 52 T HN 0.412 nan 8.240 nan 0.000 0.488 53 E N 1.933 122.171 120.200 0.064 0.000 3.386 53 E HA 0.246 4.596 4.350 -0.001 0.000 0.236 53 E C -2.178 174.497 176.600 0.124 0.000 1.227 53 E CA -2.051 54.294 56.400 -0.091 0.000 0.970 53 E CB 1.504 31.179 29.700 -0.042 0.000 1.343 53 E HN 0.132 nan 8.360 nan 0.000 0.397 54 P HA -0.098 nan 4.420 nan 0.000 0.221 54 P C -0.090 177.325 177.300 0.193 0.000 1.150 54 P CA 0.825 63.997 63.100 0.121 0.000 0.800 54 P CB 0.446 32.160 31.700 0.023 0.000 0.787 55 Q N -0.597 119.163 119.800 -0.066 0.000 2.397 55 Q HA 0.305 4.645 4.340 -0.001 0.000 0.275 55 Q C -0.278 175.172 176.000 -0.917 0.000 1.090 55 Q CA -0.987 54.570 55.803 -0.410 0.000 0.809 55 Q CB 2.395 30.971 28.738 -0.269 0.000 1.362 55 Q HN 0.001 nan 8.270 nan 0.000 0.431 56 R N -0.064 119.475 120.500 -1.601 0.000 2.480 56 R HA 0.200 4.540 4.340 -0.001 0.000 0.303 56 R C 0.870 176.716 176.300 -0.758 0.000 0.985 56 R CA 1.715 56.857 56.100 -1.598 0.000 1.051 56 R CB -0.275 29.176 30.300 -1.415 0.000 0.935 56 R HN 0.926 nan 8.270 nan 0.000 0.410 57 G N 3.065 111.495 108.800 -0.617 0.000 2.184 57 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.264 57 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.264 57 G C -0.151 174.588 174.900 -0.267 0.000 0.975 57 G CA 0.302 45.212 45.100 -0.316 0.000 0.642 57 G HN 0.626 nan 8.290 nan 0.000 0.536 58 Q N -0.089 119.452 119.800 -0.431 0.000 2.462 58 Q HA 0.584 4.924 4.340 -0.001 0.000 0.247 58 Q C -0.676 175.108 176.000 -0.360 0.000 1.044 58 Q CA -0.559 55.089 55.803 -0.260 0.000 0.803 58 Q CB 0.686 29.295 28.738 -0.215 0.000 1.190 58 Q HN 0.297 nan 8.270 nan 0.000 0.507 59 F N 1.532 121.381 119.950 -0.168 0.000 2.384 59 F HA 0.295 4.822 4.527 -0.001 0.000 0.338 59 F C 0.797 176.340 175.800 -0.428 0.000 1.103 59 F CA -0.515 57.274 58.000 -0.352 0.000 1.157 59 F CB 0.868 39.614 39.000 -0.423 0.000 1.167 59 F HN 0.362 nan 8.300 nan 0.000 0.529 60 N N 2.718 121.167 118.700 -0.418 0.000 2.540 60 N HA 0.231 4.971 4.740 -0.001 0.000 0.275 60 N C -0.877 174.392 175.510 -0.402 0.000 1.053 60 N CA -0.369 52.505 53.050 -0.293 0.000 0.876 60 N CB 0.493 38.904 38.487 -0.127 0.000 1.284 60 N HN 0.375 nan 8.380 nan 0.000 0.518 61 F N 0.920 120.864 119.950 -0.009 0.000 2.639 61 F HA 0.137 4.664 4.527 -0.001 0.000 0.302 61 F C 2.224 178.068 175.800 0.072 0.000 1.097 61 F CA -0.203 57.783 58.000 -0.023 0.000 1.294 61 F CB 0.069 38.852 39.000 -0.361 0.000 1.027 61 F HN 0.434 nan 8.300 nan 0.000 0.550 62 S N -0.075 115.730 115.700 0.176 0.000 2.353 62 S HA -0.250 4.220 4.470 -0.001 0.000 0.222 62 S C 2.319 177.024 174.600 0.174 0.000 1.035 62 S CA 1.681 59.978 58.200 0.162 0.000 1.025 62 S CB -1.120 62.142 63.200 0.104 0.000 0.902 62 S HN 0.411 nan 8.310 nan 0.000 0.440 63 S N 2.808 118.598 115.700 0.149 0.000 2.387 63 S HA 0.196 4.666 4.470 -0.001 0.000 0.226 63 S C 2.126 176.841 174.600 0.191 0.000 1.026 63 S CA 0.752 59.036 58.200 0.140 0.000 0.972 63 S CB -0.971 62.288 63.200 0.099 0.000 0.814 63 S HN 0.801 nan 8.310 nan 0.000 0.477 64 A N 2.428 125.404 122.820 0.261 0.000 1.877 64 A HA -0.120 4.199 4.320 -0.001 0.000 0.216 64 A C 1.953 179.774 177.584 0.396 0.000 1.186 64 A CA 1.791 54.032 52.037 0.339 0.000 0.620 64 A CB -0.958 18.341 19.000 0.498 0.000 0.822 64 A HN 0.489 nan 8.150 nan 0.000 0.443 65 D N -1.081 119.573 120.400 0.424 0.000 2.219 65 D HA -0.095 4.545 4.640 -0.001 0.000 0.205 65 D C 2.018 178.523 176.300 0.343 0.000 0.970 65 D CA 0.937 55.196 54.000 0.432 0.000 0.851 65 D CB -0.268 40.756 40.800 0.374 0.000 0.943 65 D HN 0.507 nan 8.370 nan 0.000 0.488 66 R N 0.418 121.072 120.500 0.256 0.000 2.073 66 R HA -0.108 4.232 4.340 -0.001 0.000 0.234 66 R C 2.040 178.474 176.300 0.224 0.000 1.134 66 R CA 1.045 57.269 56.100 0.207 0.000 0.952 66 R CB -0.164 30.223 30.300 0.145 0.000 0.850 66 R HN 0.003 nan 8.270 nan 0.000 0.433 67 V N 0.014 120.051 119.914 0.205 0.000 2.307 67 V HA -0.242 3.877 4.120 -0.001 0.000 0.245 67 V C 1.942 178.177 176.094 0.235 0.000 1.045 67 V CA 1.857 64.266 62.300 0.181 0.000 1.024 67 V CB -0.777 31.108 31.823 0.103 0.000 0.651 67 V HN 0.398 nan 8.190 nan 0.000 0.449 68 Y N 2.054 122.443 120.300 0.149 0.000 2.128 68 Y HA -0.282 4.268 4.550 -0.001 0.000 0.284 68 Y C 2.555 178.538 175.900 0.139 0.000 1.154 68 Y CA 2.223 60.395 58.100 0.120 0.000 1.149 68 Y CB -0.387 38.171 38.460 0.163 0.000 0.976 68 Y HN 0.279 nan 8.280 nan 0.000 0.505 69 N N -0.485 118.307 118.700 0.154 0.000 2.120 69 N HA -0.236 4.504 4.740 -0.001 0.000 0.188 69 N C 1.586 177.103 175.510 0.011 0.000 1.024 69 N CA 1.575 54.655 53.050 0.049 0.000 0.852 69 N CB -1.182 37.408 38.487 0.171 0.000 1.003 69 N HN 0.658 nan 8.380 nan 0.000 0.424 70 W N 2.073 123.347 121.300 -0.043 0.000 2.338 70 W HA -0.150 4.510 4.660 -0.001 0.000 0.304 70 W C 2.364 178.826 176.519 -0.095 0.000 1.212 70 W CA 2.432 59.751 57.345 -0.044 0.000 1.264 70 W CB -0.340 29.116 29.460 -0.007 0.000 1.142 70 W HN 0.091 nan 8.180 nan 0.000 0.512 71 A N -0.296 122.573 122.820 0.081 0.000 1.858 71 A HA -0.211 4.108 4.320 -0.001 0.000 0.216 71 A C 1.993 179.390 177.584 -0.312 0.000 1.190 71 A CA 2.497 54.469 52.037 -0.109 0.000 0.617 71 A CB -1.297 17.673 19.000 -0.050 0.000 0.827 71 A HN 0.187 nan 8.150 nan 0.000 0.443 72 V N -0.066 119.621 119.914 -0.380 0.000 2.427 72 V HA -0.289 3.831 4.120 -0.001 0.000 0.248 72 V C 2.564 178.498 176.094 -0.266 0.000 1.051 72 V CA 2.166 64.263 62.300 -0.338 0.000 1.048 72 V CB -0.907 30.668 31.823 -0.414 0.000 0.666 72 V HN 0.640 nan 8.190 nan 0.000 0.456 73 Q N -0.074 119.557 119.800 -0.282 0.000 2.224 73 Q HA -0.095 4.244 4.340 -0.001 0.000 0.203 73 Q C 1.434 177.236 176.000 -0.329 0.000 0.970 73 Q CA 1.033 56.681 55.803 -0.259 0.000 0.865 73 Q CB -0.103 28.497 28.738 -0.231 0.000 0.922 73 Q HN 0.631 nan 8.270 nan 0.000 0.445 74 N N -0.780 117.633 118.700 -0.479 0.000 2.251 74 N HA 0.080 4.819 4.740 -0.001 0.000 0.217 74 N C 0.208 175.530 175.510 -0.313 0.000 1.124 74 N CA 0.696 53.448 53.050 -0.495 0.000 0.843 74 N CB 1.414 39.343 38.487 -0.929 0.000 1.024 74 N HN 0.311 nan 8.380 nan 0.000 0.501 75 G N 1.332 109.992 108.800 -0.234 0.000 2.160 75 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.251 75 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.251 75 G C -0.100 174.730 174.900 -0.116 0.000 1.008 75 G CA 0.339 45.350 45.100 -0.148 0.000 0.724 75 G HN 0.265 nan 8.290 nan 0.000 0.514 76 K N 0.086 120.403 120.400 -0.140 0.000 2.156 76 K HA 0.639 4.959 4.320 -0.001 0.000 0.250 76 K C 0.688 177.222 176.600 -0.111 0.000 0.955 76 K CA -0.572 55.661 56.287 -0.089 0.000 0.855 76 K CB 1.283 33.753 32.500 -0.050 0.000 1.101 76 K HN 0.380 nan 8.250 nan 0.000 0.434 77 Q N 0.345 120.087 119.800 -0.097 0.000 2.249 77 Q HA 0.499 4.839 4.340 -0.001 0.000 0.226 77 Q C -0.733 175.181 176.000 -0.142 0.000 0.983 77 Q CA -0.893 54.840 55.803 -0.117 0.000 0.930 77 Q CB 1.325 29.989 28.738 -0.124 0.000 1.193 77 Q HN 0.207 nan 8.270 nan 0.000 0.508 78 V N 1.162 120.990 119.914 -0.144 0.000 2.588 78 V HA 0.410 4.529 4.120 -0.001 0.000 0.304 78 V C -0.665 175.279 176.094 -0.250 0.000 1.042 78 V CA -0.853 61.349 62.300 -0.163 0.000 0.877 78 V CB 1.840 33.614 31.823 -0.082 0.000 0.996 78 V HN 0.650 nan 8.190 nan 0.000 0.425 79 R N 2.378 122.718 120.500 -0.267 0.000 2.312 79 R HA 0.621 4.961 4.340 -0.001 0.000 0.311 79 R C 0.341 176.397 176.300 -0.407 0.000 1.004 79 R CA -0.449 55.466 56.100 -0.308 0.000 0.902 79 R CB 1.708 31.891 30.300 -0.195 0.000 1.073 79 R HN 0.893 nan 8.270 nan 0.000 0.457 80 G N 1.271 109.630 108.800 -0.735 0.000 2.353 80 G HA2 0.235 4.195 3.960 -0.001 0.000 0.284 80 G HA3 0.235 4.195 3.960 -0.001 0.000 0.284 80 G C -1.088 173.699 174.900 -0.187 0.000 1.172 80 G CA -0.090 44.391 45.100 -1.032 0.000 0.854 80 G HN 0.650 nan 8.290 nan 0.000 0.485 81 H N 0.055 119.099 119.070 -0.044 0.000 3.108 81 H HA 0.603 5.158 4.556 -0.001 0.000 0.329 81 H C -0.804 174.625 175.328 0.169 0.000 0.978 81 H CA -0.262 55.830 56.048 0.073 0.000 1.413 81 H CB 1.982 31.751 29.762 0.012 0.000 1.670 81 H HN 0.655 nan 8.280 nan 0.000 0.512 82 T N 4.502 119.018 114.554 -0.063 0.000 2.889 82 T HA 0.257 4.607 4.350 -0.001 0.000 0.315 82 T C 0.316 175.072 174.700 0.094 0.000 1.291 82 T CA -0.647 61.387 62.100 -0.111 0.000 1.028 82 T CB 1.088 69.576 68.868 -0.632 0.000 1.235 82 T HN 0.567 nan 8.240 nan 0.000 0.491 83 L N 1.974 123.254 121.223 0.095 0.000 2.354 83 L HA 0.586 4.926 4.340 -0.001 0.000 0.212 83 L C 1.050 178.016 176.870 0.160 0.000 1.091 83 L CA 0.239 55.148 54.840 0.116 0.000 0.828 83 L CB 0.113 42.129 42.059 -0.072 0.000 0.973 83 L HN 0.711 nan 8.230 nan 0.000 0.461 84 A N -0.931 121.976 122.820 0.144 0.000 2.429 84 A HA 0.557 4.876 4.320 -0.001 0.000 0.289 84 A C -2.158 175.638 177.584 0.353 0.000 1.043 84 A CA -0.228 51.948 52.037 0.231 0.000 0.722 84 A CB 1.074 20.259 19.000 0.307 0.000 1.243 84 A HN 0.115 nan 8.150 nan 0.000 0.415 85 W N 3.782 125.115 121.300 0.053 0.000 3.419 85 W HA 0.388 5.047 4.660 -0.001 0.000 0.298 85 W C 0.596 177.082 176.519 -0.055 0.000 1.260 85 W CA -0.799 56.568 57.345 0.037 0.000 1.199 85 W CB 0.872 30.285 29.460 -0.077 0.000 1.349 85 W HN 0.838 nan 8.180 nan 0.000 0.557 86 H N 0.846 119.903 119.070 -0.021 0.000 2.495 86 H HA 0.139 4.694 4.556 -0.000 0.000 0.287 86 H C 0.232 175.258 175.328 -0.504 0.000 1.033 86 H CA 1.045 56.939 56.048 -0.257 0.000 1.307 86 H CB -0.021 29.650 29.762 -0.152 0.000 1.401 86 H HN 0.079 nan 8.280 nan 0.000 0.555 87 S N 0.141 114.842 115.700 -1.666 0.000 2.608 87 S HA 0.186 4.655 4.470 -0.001 0.000 0.291 87 S C 0.009 173.939 174.600 -1.117 0.000 1.146 87 S CA -0.438 56.836 58.200 -1.543 0.000 1.043 87 S CB 0.782 62.663 63.200 -2.199 0.000 1.037 87 S HN 0.547 nan 8.310 nan 0.000 0.520 88 Q N 0.564 119.962 119.800 -0.670 0.000 2.475 88 Q HA -0.196 4.143 4.340 -0.001 0.000 0.280 88 Q C -0.610 175.212 176.000 -0.297 0.000 1.234 88 Q CA 0.637 56.213 55.803 -0.377 0.000 0.873 88 Q CB -1.311 27.278 28.738 -0.247 0.000 1.256 88 Q HN 0.694 nan 8.270 nan 0.000 0.475 89 Q N 1.241 120.832 119.800 -0.348 0.000 2.293 89 Q HA 0.301 4.641 4.340 -0.001 0.000 0.251 89 Q C -1.910 173.873 176.000 -0.362 0.000 0.930 89 Q CA -1.651 53.931 55.803 -0.368 0.000 0.893 89 Q CB 0.698 29.197 28.738 -0.399 0.000 1.215 89 Q HN 0.111 nan 8.270 nan 0.000 0.425 90 P HA -0.051 nan 4.420 nan 0.000 0.272 90 P C 0.390 177.412 177.300 -0.463 0.000 1.223 90 P CA 0.071 62.934 63.100 -0.396 0.000 0.784 90 P CB 0.632 32.093 31.700 -0.399 0.000 0.923 91 G N 1.938 110.598 108.800 -0.234 0.000 2.469 91 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.220 91 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.220 91 G C 1.366 176.182 174.900 -0.139 0.000 1.136 91 G CA 0.451 45.458 45.100 -0.155 0.000 0.759 91 G HN 0.767 nan 8.290 nan 0.000 0.562 92 W N -0.080 121.172 121.300 -0.081 0.000 2.374 92 W HA 0.039 4.698 4.660 -0.000 0.000 0.288 92 W C 2.057 178.527 176.519 -0.082 0.000 1.218 92 W CA 1.009 58.307 57.345 -0.077 0.000 1.245 92 W CB -0.782 28.629 29.460 -0.081 0.000 1.126 92 W HN 0.285 nan 8.180 nan 0.000 0.545 93 M N 1.396 120.442 119.600 -0.923 0.000 2.288 93 M HA -0.122 4.358 4.480 -0.001 0.000 0.266 93 M C 2.396 178.457 176.300 -0.398 0.000 1.072 93 M CA 1.494 56.302 55.300 -0.821 0.000 1.132 93 M CB -0.244 31.584 32.600 -1.287 0.000 1.386 93 M HN -0.019 nan 8.290 nan 0.000 0.432 94 Q N -0.453 119.136 119.800 -0.353 0.000 2.226 94 Q HA -0.124 4.215 4.340 -0.001 0.000 0.204 94 Q C 1.744 177.659 176.000 -0.142 0.000 0.975 94 Q CA 1.736 57.404 55.803 -0.226 0.000 0.866 94 Q CB -0.074 28.547 28.738 -0.195 0.000 0.915 94 Q HN 0.497 nan 8.270 nan 0.000 0.440 95 S N 0.254 115.895 115.700 -0.098 0.000 2.522 95 S HA 0.069 4.538 4.470 -0.001 0.000 0.227 95 S C 0.702 175.285 174.600 -0.027 0.000 0.986 95 S CA 0.265 58.440 58.200 -0.043 0.000 0.929 95 S CB 0.100 63.300 63.200 0.000 0.000 0.769 95 S HN 0.200 nan 8.310 nan 0.000 0.529 96 L N 1.878 123.080 121.223 -0.035 0.000 2.379 96 L HA 0.504 4.843 4.340 -0.001 0.000 0.269 96 L C 0.334 177.177 176.870 -0.045 0.000 1.084 96 L CA -0.499 54.333 54.840 -0.014 0.000 0.802 96 L CB 1.323 43.397 42.059 0.025 0.000 1.175 96 L HN 0.140 nan 8.230 nan 0.000 0.448 97 S N -0.095 115.588 115.700 -0.028 0.000 2.651 97 S HA 0.868 5.337 4.470 -0.001 0.000 0.279 97 S C 0.020 174.608 174.600 -0.021 0.000 1.148 97 S CA -0.221 57.956 58.200 -0.039 0.000 0.837 97 S CB 1.624 64.802 63.200 -0.036 0.000 1.138 97 S HN 1.153 nan 8.310 nan 0.000 0.478 98 G N 1.788 110.573 108.800 -0.024 0.000 2.596 98 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.295 98 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.295 98 G C 0.968 175.874 174.900 0.009 0.000 1.240 98 G CA 0.536 45.633 45.100 -0.005 0.000 0.985 98 G HN 1.504 nan 8.290 nan 0.000 0.555 99 S N 0.490 116.201 115.700 0.018 0.000 2.399 99 S HA 0.050 4.519 4.470 -0.001 0.000 0.231 99 S C 2.800 177.420 174.600 0.032 0.000 1.022 99 S CA 2.145 60.361 58.200 0.027 0.000 0.983 99 S CB -0.592 62.624 63.200 0.026 0.000 0.803 99 S HN 1.536 nan 8.310 nan 0.000 0.480 100 A N 1.383 124.220 122.820 0.029 0.000 1.902 100 A HA -0.038 4.281 4.320 -0.001 0.000 0.217 100 A C 2.108 179.725 177.584 0.055 0.000 1.181 100 A CA 1.319 53.380 52.037 0.041 0.000 0.623 100 A CB -0.670 18.352 19.000 0.037 0.000 0.818 100 A HN 0.426 nan 8.150 nan 0.000 0.443 101 L N -0.525 120.717 121.223 0.033 0.000 2.046 101 L HA -0.109 4.231 4.340 -0.001 0.000 0.208 101 L C 2.404 179.297 176.870 0.039 0.000 1.077 101 L CA 1.723 56.576 54.840 0.021 0.000 0.747 101 L CB -0.526 41.512 42.059 -0.035 0.000 0.896 101 L HN 0.215 nan 8.230 nan 0.000 0.432 102 R N -0.442 120.082 120.500 0.041 0.000 2.083 102 R HA -0.205 4.135 4.340 -0.001 0.000 0.237 102 R C 2.297 178.645 176.300 0.080 0.000 1.137 102 R CA 1.726 57.865 56.100 0.065 0.000 0.951 102 R CB -0.767 29.572 30.300 0.065 0.000 0.851 102 R HN 0.485 nan 8.270 nan 0.000 0.434 103 Q N 0.266 120.111 119.800 0.074 0.000 2.124 103 Q HA -0.023 4.317 4.340 -0.001 0.000 0.202 103 Q C 1.838 177.905 176.000 0.112 0.000 0.977 103 Q CA 1.976 57.827 55.803 0.080 0.000 0.850 103 Q CB -0.277 28.499 28.738 0.063 0.000 0.901 103 Q HN 0.329 nan 8.270 nan 0.000 0.429 104 A N 0.212 123.114 122.820 0.137 0.000 1.930 104 A HA -0.165 4.155 4.320 -0.001 0.000 0.217 104 A C 2.127 179.849 177.584 0.230 0.000 1.175 104 A CA 1.557 53.723 52.037 0.215 0.000 0.627 104 A CB -0.676 18.512 19.000 0.313 0.000 0.815 104 A HN 0.596 nan 8.150 nan 0.000 0.443 105 M N -0.418 119.277 119.600 0.158 0.000 2.086 105 M HA -0.140 4.340 4.480 -0.001 0.000 0.261 105 M C 1.966 178.374 176.300 0.181 0.000 1.067 105 M CA 1.933 57.327 55.300 0.157 0.000 1.116 105 M CB -0.331 32.339 32.600 0.117 0.000 1.348 105 M HN 0.430 nan 8.290 nan 0.000 0.407 106 I N 0.526 121.180 120.570 0.138 0.000 2.179 106 I HA -0.339 3.831 4.170 -0.001 0.000 0.242 106 I C 1.838 178.024 176.117 0.115 0.000 1.088 106 I CA 1.431 62.794 61.300 0.104 0.000 1.357 106 I CB -0.725 37.322 38.000 0.078 0.000 1.051 106 I HN 0.305 nan 8.210 nan 0.000 0.409 107 D N -0.385 120.106 120.400 0.152 0.000 2.117 107 D HA -0.244 4.396 4.640 -0.001 0.000 0.197 107 D C 1.993 178.454 176.300 0.268 0.000 0.987 107 D CA 1.496 55.602 54.000 0.178 0.000 0.829 107 D CB -0.436 40.474 40.800 0.184 0.000 0.961 107 D HN 0.437 nan 8.370 nan 0.000 0.460 108 H N 0.421 119.644 119.070 0.254 0.000 2.321 108 H HA -0.022 4.534 4.556 -0.001 0.000 0.300 108 H C 2.159 177.607 175.328 0.199 0.000 1.087 108 H CA 1.375 57.625 56.048 0.335 0.000 1.319 108 H CB -0.326 29.591 29.762 0.259 0.000 1.379 108 H HN 0.060 nan 8.280 nan 0.000 0.501 109 I N 0.218 120.836 120.570 0.079 0.000 2.127 109 I HA -0.336 3.834 4.170 -0.001 0.000 0.241 109 I C 2.079 178.100 176.117 -0.160 0.000 1.075 109 I CA 1.953 63.200 61.300 -0.089 0.000 1.334 109 I CB -0.440 37.526 38.000 -0.057 0.000 1.040 109 I HN 0.423 nan 8.210 nan 0.000 0.405 110 N N 0.384 119.034 118.700 -0.084 0.000 2.120 110 N HA -0.139 4.601 4.740 -0.001 0.000 0.188 110 N C 1.959 177.362 175.510 -0.178 0.000 1.024 110 N CA 1.174 54.160 53.050 -0.106 0.000 0.852 110 N CB -0.295 38.162 38.487 -0.050 0.000 1.003 110 N HN 0.419 nan 8.380 nan 0.000 0.424 111 G N 0.534 109.188 108.800 -0.242 0.000 2.402 111 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.216 111 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.216 111 G C 1.573 176.202 174.900 -0.453 0.000 1.162 111 G CA 0.532 45.283 45.100 -0.581 0.000 0.777 111 G HN 0.107 nan 8.290 nan 0.000 0.539 112 V N 1.093 120.841 119.914 -0.276 0.000 2.307 112 V HA -0.144 3.976 4.120 -0.001 0.000 0.245 112 V C 2.893 178.974 176.094 -0.022 0.000 1.045 112 V CA 1.930 64.233 62.300 0.005 0.000 1.024 112 V CB -0.414 31.410 31.823 0.002 0.000 0.651 112 V HN 0.344 nan 8.190 nan 0.000 0.449 113 M N -0.109 119.377 119.600 -0.189 0.000 2.229 113 M HA -0.113 4.367 4.480 -0.001 0.000 0.264 113 M C 2.350 178.616 176.300 -0.055 0.000 1.063 113 M CA 1.836 57.055 55.300 -0.135 0.000 1.114 113 M CB -0.557 31.869 32.600 -0.290 0.000 1.387 113 M HN 0.407 nan 8.290 nan 0.000 0.420 114 A N -0.549 122.194 122.820 -0.128 0.000 1.933 114 A HA -0.240 4.080 4.320 -0.001 0.000 0.218 114 A C 1.810 179.274 177.584 -0.199 0.000 1.175 114 A CA 2.067 54.020 52.037 -0.139 0.000 0.628 114 A CB -1.058 17.850 19.000 -0.153 0.000 0.814 114 A HN 0.556 nan 8.150 nan 0.000 0.444 115 H N -2.443 116.361 119.070 -0.442 0.000 2.423 115 H HA -0.098 4.458 4.556 -0.001 0.000 0.297 115 H C 0.580 175.447 175.328 -0.768 0.000 1.075 115 H CA 1.732 57.317 56.048 -0.772 0.000 1.342 115 H CB -0.100 28.764 29.762 -1.497 0.000 1.395 115 H HN 0.543 nan 8.280 nan 0.000 0.530 116 Y N 0.200 120.383 120.300 -0.195 0.000 2.636 116 Y HA 0.223 4.772 4.550 -0.001 0.000 0.260 116 Y C 0.489 176.352 175.900 -0.062 0.000 1.177 116 Y CA -0.554 57.446 58.100 -0.167 0.000 1.209 116 Y CB -0.003 38.478 38.460 0.035 0.000 1.166 116 Y HN -0.034 nan 8.280 nan 0.000 0.531 117 K N 0.695 121.104 120.400 0.014 0.000 2.472 117 K HA 0.210 4.530 4.320 -0.001 0.000 0.280 117 K C 1.256 177.876 176.600 0.034 0.000 1.028 117 K CA 1.245 57.554 56.287 0.037 0.000 1.045 117 K CB -0.106 32.381 32.500 -0.020 0.000 0.902 117 K HN 0.599 nan 8.250 nan 0.000 0.478 118 G N 3.719 112.563 108.800 0.072 0.000 2.184 118 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.264 118 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.264 118 G C 0.547 175.489 174.900 0.069 0.000 0.975 118 G CA 0.776 45.912 45.100 0.060 0.000 0.642 118 G HN 0.740 nan 8.290 nan 0.000 0.536 119 K N -0.876 119.577 120.400 0.089 0.000 2.391 119 K HA 0.441 4.760 4.320 -0.001 0.000 0.197 119 K C 0.673 177.344 176.600 0.118 0.000 1.087 119 K CA 0.089 56.447 56.287 0.119 0.000 1.012 119 K CB 0.959 33.501 32.500 0.070 0.000 0.925 119 K HN 0.404 nan 8.250 nan 0.000 0.547 120 I N 2.026 122.623 120.570 0.045 0.000 2.389 120 I HA 0.036 4.206 4.170 -0.001 0.000 0.288 120 I C 1.256 177.314 176.117 -0.097 0.000 0.999 120 I CA -0.470 60.757 61.300 -0.122 0.000 1.129 120 I CB 2.026 39.784 38.000 -0.404 0.000 1.288 120 I HN -0.160 nan 8.210 nan 0.000 0.444 121 V N 2.590 122.437 119.914 -0.112 0.000 2.591 121 V HA 0.053 4.173 4.120 -0.001 0.000 0.249 121 V C 0.633 176.706 176.094 -0.036 0.000 1.053 121 V CA 1.029 63.298 62.300 -0.052 0.000 1.068 121 V CB -0.645 31.144 31.823 -0.056 0.000 0.689 121 V HN 0.779 nan 8.190 nan 0.000 0.462 122 Q N -1.624 118.106 119.800 -0.116 0.000 2.359 122 Q HA 0.523 4.863 4.340 -0.001 0.000 0.274 122 Q C -2.031 173.880 176.000 -0.149 0.000 1.074 122 Q CA -0.439 55.341 55.803 -0.039 0.000 0.810 122 Q CB 2.564 31.293 28.738 -0.015 0.000 1.342 122 Q HN 0.532 nan 8.270 nan 0.000 0.427 123 W N 1.218 122.542 121.300 0.039 0.000 2.702 123 W HA 0.317 4.976 4.660 -0.001 0.000 0.331 123 W C -0.659 175.876 176.519 0.026 0.000 1.049 123 W CA -0.475 56.884 57.345 0.025 0.000 1.230 123 W CB 1.593 31.060 29.460 0.011 0.000 1.408 123 W HN 0.437 nan 8.180 nan 0.000 0.492 124 D N 3.116 123.687 120.400 0.285 0.000 2.435 124 D HA 0.060 4.699 4.640 -0.001 0.000 0.230 124 D C 1.139 177.508 176.300 0.114 0.000 1.215 124 D CA 0.229 54.321 54.000 0.154 0.000 0.947 124 D CB 1.050 41.919 40.800 0.115 0.000 1.048 124 D HN 0.095 nan 8.370 nan 0.000 0.512 125 V N 1.759 121.684 119.914 0.017 0.000 2.270 125 V HA -0.110 4.009 4.120 -0.001 0.000 0.245 125 V C 1.104 177.091 176.094 -0.180 0.000 1.043 125 V CA 1.003 63.181 62.300 -0.202 0.000 1.014 125 V CB 0.072 31.508 31.823 -0.646 0.000 0.645 125 V HN 0.257 nan 8.190 nan 0.000 0.447 126 V N 0.650 120.480 119.914 -0.141 0.000 2.604 126 V HA 0.504 4.623 4.120 -0.001 0.000 0.305 126 V C -0.784 175.256 176.094 -0.090 0.000 1.043 126 V CA -0.694 61.617 62.300 0.019 0.000 0.888 126 V CB 1.785 33.689 31.823 0.135 0.000 0.995 126 V HN 0.436 nan 8.190 nan 0.000 0.429 127 N N 2.128 120.790 118.700 -0.063 0.000 2.314 127 N HA 0.400 5.139 4.740 -0.001 0.000 0.294 127 N C -0.334 175.222 175.510 0.076 0.000 1.029 127 N CA -0.457 52.442 53.050 -0.253 0.000 0.845 127 N CB 1.360 39.433 38.487 -0.691 0.000 1.321 127 N HN 0.752 nan 8.380 nan 0.000 0.481 128 E N 0.907 121.138 120.200 0.052 0.000 2.320 128 E HA -0.244 4.105 4.350 -0.001 0.000 0.234 128 E C -0.118 176.723 176.600 0.402 0.000 1.183 128 E CA 0.568 57.171 56.400 0.339 0.000 0.713 128 E CB -1.382 28.710 29.700 0.654 0.000 1.226 128 E HN 0.598 nan 8.360 nan 0.000 0.382 129 A N -0.296 122.733 122.820 0.350 0.000 2.123 129 A HA 0.178 4.498 4.320 -0.001 0.000 0.214 129 A C 0.432 177.934 177.584 -0.136 0.000 1.152 129 A CA 0.442 52.587 52.037 0.180 0.000 0.728 129 A CB 0.201 19.219 19.000 0.031 0.000 0.814 129 A HN 0.214 nan 8.150 nan 0.000 0.464 130 F N -0.235 119.836 119.950 0.202 0.000 2.397 130 F HA 0.605 5.133 4.527 0.001 0.000 0.331 130 F C 0.844 176.674 175.800 0.051 0.000 1.090 130 F CA -0.806 57.253 58.000 0.098 0.000 1.065 130 F CB 1.166 40.204 39.000 0.064 0.000 1.184 130 F HN 0.118 nan 8.300 nan 0.000 0.499 131 A N 1.879 124.837 122.820 0.230 0.000 2.351 131 A HA 0.299 4.619 4.320 -0.001 0.000 0.257 131 A C -0.164 177.492 177.584 0.120 0.000 1.087 131 A CA -0.660 51.457 52.037 0.133 0.000 0.798 131 A CB 0.102 19.162 19.000 0.101 0.000 1.033 131 A HN 0.688 nan 8.150 nan 0.000 0.488 132 D N -0.241 120.219 120.400 0.101 0.000 2.354 132 D HA 0.524 5.163 4.640 -0.001 0.000 0.247 132 D C 0.818 177.145 176.300 0.045 0.000 1.138 132 D CA 1.595 55.651 54.000 0.094 0.000 0.958 132 D CB 1.308 42.199 40.800 0.151 0.000 1.144 132 D HN 1.138 nan 8.370 nan 0.000 0.458 133 G N -0.058 108.739 108.800 -0.006 0.000 2.500 133 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.209 133 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.209 133 G C 0.420 175.261 174.900 -0.097 0.000 1.283 133 G CA -0.006 45.052 45.100 -0.070 0.000 0.960 133 G HN 0.330 nan 8.290 nan 0.000 0.528 134 S N 0.024 115.666 115.700 -0.098 0.000 2.558 134 S HA 0.155 4.625 4.470 -0.001 0.000 0.217 134 S C 2.433 176.997 174.600 -0.061 0.000 0.975 134 S CA 1.367 59.505 58.200 -0.102 0.000 0.912 134 S CB 0.034 63.172 63.200 -0.104 0.000 0.776 134 S HN 1.574 nan 8.310 nan 0.000 0.526 135 S N 1.067 116.749 115.700 -0.030 0.000 2.446 135 S HA 0.217 4.686 4.470 -0.001 0.000 0.225 135 S C 1.755 176.355 174.600 -0.001 0.000 1.016 135 S CA 0.814 59.008 58.200 -0.010 0.000 0.943 135 S CB -0.575 62.631 63.200 0.010 0.000 0.786 135 S HN 0.694 nan 8.310 nan 0.000 0.508 136 G N 1.293 110.097 108.800 0.006 0.000 2.153 136 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.252 136 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.252 136 G C 0.290 175.257 174.900 0.112 0.000 0.994 136 G CA 0.255 45.358 45.100 0.005 0.000 0.698 136 G HN 1.243 nan 8.290 nan 0.000 0.521 137 A N -0.236 122.663 122.820 0.133 0.000 2.296 137 A HA 0.735 5.055 4.320 -0.001 0.000 0.264 137 A C 0.952 178.692 177.584 0.260 0.000 1.097 137 A CA -0.294 51.841 52.037 0.164 0.000 0.811 137 A CB 0.418 19.475 19.000 0.095 0.000 1.072 137 A HN 0.381 nan 8.150 nan 0.000 0.495 138 R N 0.553 121.158 120.500 0.176 0.000 2.594 138 R HA 0.130 4.469 4.340 -0.001 0.000 0.272 138 R C 0.473 176.814 176.300 0.069 0.000 1.074 138 R CA -0.272 55.871 56.100 0.072 0.000 1.105 138 R CB 0.356 30.687 30.300 0.051 0.000 1.008 138 R HN 0.803 nan 8.270 nan 0.000 0.472 139 R N 1.480 122.003 120.500 0.040 0.000 2.590 139 R HA -0.074 4.266 4.340 -0.001 0.000 0.274 139 R C -0.470 175.817 176.300 -0.022 0.000 1.061 139 R CA -0.099 55.998 56.100 -0.004 0.000 1.081 139 R CB 0.385 30.642 30.300 -0.072 0.000 0.984 139 R HN 0.436 nan 8.270 nan 0.000 0.448 140 D N 1.633 122.008 120.400 -0.043 0.000 2.390 140 D HA 0.149 4.789 4.640 -0.001 0.000 0.249 140 D C -1.109 175.134 176.300 -0.095 0.000 1.144 140 D CA 0.483 54.452 54.000 -0.053 0.000 0.880 140 D CB 0.801 41.577 40.800 -0.039 0.000 1.182 140 D HN 0.583 nan 8.370 nan 0.000 0.451 141 S N 2.239 117.870 115.700 -0.115 0.000 2.611 141 S HA 0.225 4.694 4.470 -0.001 0.000 0.268 141 S C 0.786 175.274 174.600 -0.188 0.000 1.156 141 S CA -0.738 57.375 58.200 -0.146 0.000 0.817 141 S CB 0.673 63.777 63.200 -0.160 0.000 1.122 141 S HN 0.408 nan 8.310 nan 0.000 0.466 142 N N 1.394 119.978 118.700 -0.194 0.000 2.149 142 N HA -0.124 4.616 4.740 -0.001 0.000 0.188 142 N C 1.582 176.915 175.510 -0.295 0.000 1.019 142 N CA 1.829 54.759 53.050 -0.201 0.000 0.857 142 N CB -1.154 37.227 38.487 -0.176 0.000 0.997 142 N HN 0.664 nan 8.380 nan 0.000 0.426 143 L N -0.226 120.715 121.223 -0.470 0.000 1.989 143 L HA -0.180 4.159 4.340 -0.001 0.000 0.211 143 L C 2.856 179.144 176.870 -0.971 0.000 1.071 143 L CA 1.700 56.044 54.840 -0.825 0.000 0.749 143 L CB -0.647 40.587 42.059 -1.376 0.000 0.890 143 L HN 0.241 nan 8.230 nan 0.000 0.431 144 Q N 0.447 119.782 119.800 -0.776 0.000 2.119 144 Q HA -0.166 4.173 4.340 -0.001 0.000 0.201 144 Q C 2.192 178.126 176.000 -0.110 0.000 0.972 144 Q CA 1.537 57.160 55.803 -0.300 0.000 0.847 144 Q CB -0.084 28.638 28.738 -0.027 0.000 0.903 144 Q HN 0.273 nan 8.270 nan 0.000 0.433 145 R N -0.193 120.226 120.500 -0.135 0.000 2.189 145 R HA -0.045 4.294 4.340 -0.001 0.000 0.223 145 R C 2.289 178.562 176.300 -0.046 0.000 1.092 145 R CA 1.081 57.141 56.100 -0.066 0.000 0.989 145 R CB -0.226 30.032 30.300 -0.070 0.000 0.876 145 R HN 0.437 nan 8.270 nan 0.000 0.457 146 S N -0.576 115.079 115.700 -0.075 0.000 2.481 146 S HA 0.056 4.526 4.470 -0.001 0.000 0.231 146 S C 0.834 175.463 174.600 0.048 0.000 0.996 146 S CA 0.508 58.695 58.200 -0.022 0.000 0.942 146 S CB 0.346 63.522 63.200 -0.039 0.000 0.768 146 S HN 0.432 nan 8.310 nan 0.000 0.520 147 G N 0.195 109.051 108.800 0.093 0.000 2.321 147 G HA2 0.081 4.040 3.960 -0.001 0.000 0.339 147 G HA3 0.081 4.040 3.960 -0.001 0.000 0.339 147 G C -0.322 174.734 174.900 0.259 0.000 1.518 147 G CA -0.421 44.765 45.100 0.143 0.000 0.994 147 G HN -0.002 nan 8.290 nan 0.000 0.668 148 N N 0.331 119.148 118.700 0.196 0.000 2.364 148 N HA -0.090 4.649 4.740 -0.001 0.000 0.183 148 N C 1.733 177.345 175.510 0.170 0.000 1.022 148 N CA 1.554 54.723 53.050 0.198 0.000 0.883 148 N CB 0.014 38.573 38.487 0.121 0.000 0.965 148 N HN 0.788 nan 8.380 nan 0.000 0.438 149 D N 0.218 120.715 120.400 0.163 0.000 2.363 149 D HA -0.121 4.518 4.640 -0.001 0.000 0.226 149 D C 1.855 178.244 176.300 0.149 0.000 1.020 149 D CA -0.044 54.027 54.000 0.118 0.000 0.892 149 D CB -0.842 40.013 40.800 0.092 0.000 0.900 149 D HN 0.487 nan 8.370 nan 0.000 0.531 150 W N 1.396 122.739 121.300 0.072 0.000 2.363 150 W HA -0.106 4.554 4.660 -0.001 0.000 0.296 150 W C 1.514 178.097 176.519 0.108 0.000 1.212 150 W CA 0.164 57.552 57.345 0.071 0.000 1.260 150 W CB -0.999 28.496 29.460 0.057 0.000 1.131 150 W HN -0.072 nan 8.180 nan 0.000 0.530 151 I N 1.487 121.730 120.570 -0.544 0.000 2.163 151 I HA -0.295 3.875 4.170 -0.001 0.000 0.240 151 I C 2.793 178.930 176.117 0.034 0.000 1.081 151 I CA 2.275 63.306 61.300 -0.449 0.000 1.353 151 I CB -0.843 36.872 38.000 -0.476 0.000 1.054 151 I HN 0.023 nan 8.210 nan 0.000 0.407 152 E N 1.377 121.557 120.200 -0.034 0.000 2.058 152 E HA -0.213 4.137 4.350 -0.001 0.000 0.194 152 E C 2.282 178.854 176.600 -0.047 0.000 0.997 152 E CA 1.809 58.081 56.400 -0.214 0.000 0.801 152 E CB 0.039 29.562 29.700 -0.294 0.000 0.746 152 E HN 0.265 nan 8.360 nan 0.000 0.450 153 V N 1.408 121.332 119.914 0.018 0.000 2.332 153 V HA -0.290 3.829 4.120 -0.001 0.000 0.248 153 V C 2.556 178.681 176.094 0.052 0.000 1.055 153 V CA 1.877 64.205 62.300 0.048 0.000 1.038 153 V CB -0.900 30.977 31.823 0.090 0.000 0.651 153 V HN 0.501 nan 8.190 nan 0.000 0.450 154 A N -0.510 122.347 122.820 0.063 0.000 1.902 154 A HA -0.200 4.120 4.320 -0.001 0.000 0.217 154 A C 2.045 179.562 177.584 -0.112 0.000 1.181 154 A CA 1.928 53.956 52.037 -0.015 0.000 0.623 154 A CB -0.736 18.246 19.000 -0.030 0.000 0.818 154 A HN 0.468 nan 8.150 nan 0.000 0.443 155 F N -0.153 119.775 119.950 -0.036 0.000 2.134 155 F HA -0.121 4.407 4.527 0.000 0.000 0.299 155 F C 2.619 178.384 175.800 -0.058 0.000 1.097 155 F CA 1.746 59.719 58.000 -0.046 0.000 1.264 155 F CB -0.271 38.677 39.000 -0.088 0.000 1.001 155 F HN 0.101 nan 8.300 nan 0.000 0.479 156 R N -0.535 120.015 120.500 0.083 0.000 2.096 156 R HA -0.123 4.217 4.340 -0.001 0.000 0.235 156 R C 2.079 178.389 176.300 0.016 0.000 1.127 156 R CA 1.870 57.987 56.100 0.029 0.000 0.968 156 R CB -1.013 29.285 30.300 -0.004 0.000 0.861 156 R HN 0.237 nan 8.270 nan 0.000 0.440 157 T N 0.928 115.485 114.554 0.004 0.000 2.708 157 T HA -0.128 4.221 4.350 -0.001 0.000 0.266 157 T C 1.973 176.651 174.700 -0.038 0.000 1.037 157 T CA 1.441 63.533 62.100 -0.013 0.000 1.146 157 T CB -0.228 68.635 68.868 -0.010 0.000 0.865 157 T HN 0.374 nan 8.240 nan 0.000 0.435 158 A N 1.800 124.582 122.820 -0.063 0.000 1.902 158 A HA -0.095 4.224 4.320 -0.001 0.000 0.217 158 A C 2.251 179.819 177.584 -0.027 0.000 1.181 158 A CA 1.953 53.932 52.037 -0.096 0.000 0.623 158 A CB -0.545 18.360 19.000 -0.159 0.000 0.818 158 A HN 0.345 nan 8.150 nan 0.000 0.443 159 R N 0.358 120.873 120.500 0.025 0.000 2.091 159 R HA -0.061 4.278 4.340 -0.001 0.000 0.238 159 R C 2.042 178.356 176.300 0.023 0.000 1.136 159 R CA 2.112 58.241 56.100 0.047 0.000 0.959 159 R CB -0.835 29.502 30.300 0.061 0.000 0.856 159 R HN 0.376 nan 8.270 nan 0.000 0.437 160 A N -0.075 122.749 122.820 0.008 0.000 1.968 160 A HA 0.111 4.431 4.320 -0.001 0.000 0.217 160 A C 2.313 179.891 177.584 -0.010 0.000 1.169 160 A CA 1.383 53.420 52.037 0.001 0.000 0.638 160 A CB -0.785 18.214 19.000 -0.003 0.000 0.812 160 A HN 0.494 nan 8.150 nan 0.000 0.446 161 A N -1.148 121.657 122.820 -0.026 0.000 1.929 161 A HA 0.055 4.375 4.320 -0.001 0.000 0.216 161 A C 0.889 178.459 177.584 -0.023 0.000 1.176 161 A CA 1.610 53.622 52.037 -0.043 0.000 0.628 161 A CB -0.020 18.929 19.000 -0.085 0.000 0.816 161 A HN 0.378 nan 8.150 nan 0.000 0.444 162 D N -2.391 118.008 120.400 -0.000 0.000 2.328 162 D HA 0.324 4.964 4.640 -0.001 0.000 0.243 162 D C -2.550 173.785 176.300 0.059 0.000 1.324 162 D CA -1.553 52.470 54.000 0.039 0.000 0.966 162 D CB 1.191 42.040 40.800 0.081 0.000 1.324 162 D HN -0.081 nan 8.370 nan 0.000 0.549 163 P HA 0.001 nan 4.420 nan 0.000 0.228 163 P C 0.947 178.286 177.300 0.065 0.000 1.151 163 P CA 0.568 63.699 63.100 0.053 0.000 0.770 163 P CB 0.453 32.175 31.700 0.036 0.000 0.786 164 S N -1.102 114.641 115.700 0.072 0.000 2.501 164 S HA 0.203 4.673 4.470 -0.001 0.000 0.220 164 S C 1.110 175.768 174.600 0.098 0.000 0.997 164 S CA 0.036 58.281 58.200 0.074 0.000 0.919 164 S CB -0.292 62.947 63.200 0.065 0.000 0.778 164 S HN 0.157 nan 8.310 nan 0.000 0.523 165 A N 1.916 124.817 122.820 0.135 0.000 2.354 165 A HA 0.422 4.741 4.320 -0.001 0.000 0.269 165 A C 0.047 177.732 177.584 0.170 0.000 1.109 165 A CA -0.432 51.712 52.037 0.178 0.000 0.800 165 A CB 0.346 19.539 19.000 0.321 0.000 1.045 165 A HN 0.260 nan 8.150 nan 0.000 0.489 166 K N 1.714 122.208 120.400 0.155 0.000 2.297 166 K HA 0.361 4.681 4.320 -0.001 0.000 0.286 166 K C -1.049 175.683 176.600 0.220 0.000 1.053 166 K CA 0.158 56.542 56.287 0.161 0.000 0.940 166 K CB 0.662 33.240 32.500 0.130 0.000 1.019 166 K HN 0.570 nan 8.250 nan 0.000 0.475 167 L N 4.263 125.638 121.223 0.254 0.000 2.265 167 L HA 0.322 4.661 4.340 -0.001 0.000 0.289 167 L C -0.434 176.694 176.870 0.429 0.000 1.033 167 L CA -0.888 54.164 54.840 0.353 0.000 0.814 167 L CB 0.971 43.283 42.059 0.422 0.000 1.203 167 L HN 0.657 nan 8.230 nan 0.000 0.423 168 c N 2.068 120.902 118.600 0.390 0.000 2.391 168 c HA 0.416 4.985 4.570 -0.001 0.000 0.339 168 c C -0.063 174.305 174.090 0.463 0.000 1.205 168 c CA -0.946 55.589 56.329 0.344 0.000 1.937 168 c CB 1.222 43.839 42.510 0.179 0.000 2.341 168 c HN 0.598 nan 8.230 nan 0.000 0.516 169 Y N 2.636 123.138 120.300 0.336 0.000 2.320 169 Y HA 0.489 5.038 4.550 -0.000 0.000 0.334 169 Y C -0.042 175.889 175.900 0.051 0.000 1.055 169 Y CA 0.061 58.324 58.100 0.272 0.000 1.143 169 Y CB 0.489 39.070 38.460 0.202 0.000 1.193 169 Y HN 0.792 nan 8.280 nan 0.000 0.477 170 N N 4.157 122.379 118.700 -0.796 0.000 2.258 170 N HA 0.388 5.128 4.740 -0.001 0.000 0.299 170 N C -2.080 173.063 175.510 -0.612 0.000 1.047 170 N CA -0.397 52.331 53.050 -0.537 0.000 0.814 170 N CB 1.379 39.688 38.487 -0.297 0.000 1.413 170 N HN 0.756 nan 8.380 nan 0.000 0.478 171 D N 0.268 120.464 120.400 -0.341 0.000 2.665 171 D HA 0.292 4.931 4.640 -0.001 0.000 0.287 171 D C -1.472 174.818 176.300 -0.017 0.000 1.266 171 D CA -0.236 53.687 54.000 -0.128 0.000 0.830 171 D CB 1.058 41.862 40.800 0.007 0.000 1.356 171 D HN 0.421 nan 8.370 nan 0.000 0.437 172 Y N -0.579 119.745 120.300 0.039 0.000 2.598 172 Y HA 0.564 5.115 4.550 0.000 0.000 0.340 172 Y C 0.413 176.378 175.900 0.109 0.000 1.038 172 Y CA -0.917 57.214 58.100 0.052 0.000 1.100 172 Y CB 0.713 39.255 38.460 0.136 0.000 1.281 172 Y HN 0.283 nan 8.280 nan 0.000 0.488 173 N N -0.478 118.306 118.700 0.141 0.000 2.747 173 N HA -0.154 4.585 4.740 -0.001 0.000 0.249 173 N C -0.198 175.347 175.510 0.058 0.000 1.107 173 N CA 1.228 54.340 53.050 0.103 0.000 0.707 173 N CB -1.578 37.083 38.487 0.291 0.000 1.054 173 N HN 0.987 nan 8.380 nan 0.000 0.555 174 V N -3.980 115.964 119.914 0.049 0.000 3.166 174 V HA 0.376 4.495 4.120 -0.001 0.000 0.332 174 V C 1.191 177.454 176.094 0.281 0.000 1.434 174 V CA -0.057 62.328 62.300 0.142 0.000 1.121 174 V CB 0.738 32.620 31.823 0.097 0.000 1.062 174 V HN -0.036 nan 8.190 nan 0.000 0.489 175 E N 0.870 121.139 120.200 0.114 0.000 2.216 175 E HA 0.137 4.486 4.350 -0.001 0.000 0.192 175 E C 1.072 177.742 176.600 0.117 0.000 0.973 175 E CA 0.266 56.761 56.400 0.158 0.000 0.851 175 E CB 0.004 29.617 29.700 -0.145 0.000 0.804 175 E HN 0.580 nan 8.360 nan 0.000 0.477 176 N N 0.704 119.312 118.700 -0.153 0.000 2.430 176 N HA -0.067 4.673 4.740 -0.001 0.000 0.265 176 N C 0.108 175.661 175.510 0.071 0.000 1.100 176 N CA -0.100 52.838 53.050 -0.187 0.000 0.961 176 N CB 0.354 38.425 38.487 -0.694 0.000 1.075 176 N HN 0.280 nan 8.380 nan 0.000 0.478 177 W N 3.499 124.796 121.300 -0.006 0.000 2.364 177 W HA -0.210 4.448 4.660 -0.005 0.000 0.281 177 W C 1.151 177.706 176.519 0.059 0.000 1.219 177 W CA 1.852 59.218 57.345 0.036 0.000 1.220 177 W CB 0.182 29.636 29.460 -0.009 0.000 1.127 177 W HN 0.638 nan 8.180 nan 0.000 0.556 178 T N -3.078 111.505 114.554 0.047 0.000 3.088 178 T HA -0.079 4.271 4.350 -0.001 0.000 0.259 178 T C 0.268 175.046 174.700 0.130 0.000 1.122 178 T CA -0.129 61.972 62.100 0.002 0.000 1.095 178 T CB -0.595 68.346 68.868 0.122 0.000 0.930 178 T HN -0.062 nan 8.240 nan 0.000 0.508 179 W N 1.416 122.652 121.300 -0.106 0.000 2.190 179 W HA 0.701 5.359 4.660 -0.003 0.000 0.330 179 W C 1.601 178.042 176.519 -0.130 0.000 1.299 179 W CA -1.309 55.989 57.345 -0.080 0.000 1.215 179 W CB 0.379 29.829 29.460 -0.017 0.000 1.147 179 W HN 0.196 nan 8.180 nan 0.000 0.563 180 A N 2.883 125.722 122.820 0.032 0.000 1.940 180 A HA -0.237 4.083 4.320 -0.001 0.000 0.219 180 A C 2.050 179.606 177.584 -0.047 0.000 1.176 180 A CA 1.870 53.878 52.037 -0.049 0.000 0.631 180 A CB -0.490 18.465 19.000 -0.076 0.000 0.814 180 A HN 0.715 nan 8.150 nan 0.000 0.446 181 K N -0.900 119.521 120.400 0.035 0.000 2.057 181 K HA -0.130 4.190 4.320 -0.001 0.000 0.207 181 K C 2.038 178.591 176.600 -0.077 0.000 1.049 181 K CA 1.794 58.069 56.287 -0.019 0.000 0.931 181 K CB -0.296 32.264 32.500 0.099 0.000 0.714 181 K HN 0.497 nan 8.250 nan 0.000 0.440 182 T N 1.432 116.022 114.554 0.060 0.000 2.684 182 T HA -0.139 4.210 4.350 -0.001 0.000 0.267 182 T C 1.779 176.502 174.700 0.039 0.000 1.036 182 T CA 1.094 63.264 62.100 0.117 0.000 1.148 182 T CB -0.139 68.835 68.868 0.177 0.000 0.863 182 T HN 0.256 nan 8.240 nan 0.000 0.436 183 Q N 0.689 120.409 119.800 -0.132 0.000 2.167 183 Q HA 0.096 4.436 4.340 -0.001 0.000 0.202 183 Q C 2.696 178.602 176.000 -0.156 0.000 0.970 183 Q CA 1.331 57.012 55.803 -0.204 0.000 0.855 183 Q CB -0.679 27.890 28.738 -0.283 0.000 0.911 183 Q HN 0.599 nan 8.270 nan 0.000 0.438 184 A N 0.835 123.490 122.820 -0.275 0.000 1.902 184 A HA -0.159 4.160 4.320 -0.001 0.000 0.217 184 A C 2.129 179.332 177.584 -0.635 0.000 1.181 184 A CA 1.539 53.296 52.037 -0.466 0.000 0.623 184 A CB -0.526 18.065 19.000 -0.681 0.000 0.818 184 A HN 0.376 nan 8.150 nan 0.000 0.443 185 M N -2.111 117.117 119.600 -0.620 0.000 2.117 185 M HA -0.149 4.331 4.480 -0.001 0.000 0.262 185 M C 2.113 178.446 176.300 0.055 0.000 1.065 185 M CA 2.048 57.169 55.300 -0.297 0.000 1.114 185 M CB -0.298 32.269 32.600 -0.055 0.000 1.361 185 M HN 0.544 nan 8.290 nan 0.000 0.408 186 Y N 1.420 121.750 120.300 0.050 0.000 2.128 186 Y HA -0.305 4.245 4.550 -0.001 0.000 0.284 186 Y C 2.091 177.872 175.900 -0.198 0.000 1.154 186 Y CA 2.197 60.184 58.100 -0.189 0.000 1.149 186 Y CB -0.458 37.807 38.460 -0.324 0.000 0.976 186 Y HN 0.374 nan 8.280 nan 0.000 0.505 187 N N 0.057 118.695 118.700 -0.104 0.000 2.166 187 N HA -0.225 4.514 4.740 -0.001 0.000 0.186 187 N C 2.033 177.397 175.510 -0.243 0.000 1.019 187 N CA 1.649 54.602 53.050 -0.162 0.000 0.856 187 N CB -0.464 37.979 38.487 -0.075 0.000 0.993 187 N HN 0.521 nan 8.380 nan 0.000 0.426 188 M N 0.728 120.158 119.600 -0.282 0.000 2.086 188 M HA -0.126 4.353 4.480 -0.001 0.000 0.261 188 M C 1.734 177.633 176.300 -0.667 0.000 1.067 188 M CA 1.366 56.379 55.300 -0.479 0.000 1.116 188 M CB 0.025 32.343 32.600 -0.470 0.000 1.348 188 M HN -0.139 nan 8.290 nan 0.000 0.407 189 V N 0.541 120.174 119.914 -0.468 0.000 2.343 189 V HA -0.274 3.845 4.120 -0.001 0.000 0.247 189 V C 2.480 178.417 176.094 -0.261 0.000 1.051 189 V CA 2.251 64.351 62.300 -0.333 0.000 1.036 189 V CB -1.059 30.699 31.823 -0.110 0.000 0.654 189 V HN 0.557 nan 8.190 nan 0.000 0.451 190 R N 0.373 120.657 120.500 -0.360 0.000 2.083 190 R HA -0.246 4.093 4.340 -0.001 0.000 0.237 190 R C 2.157 178.370 176.300 -0.145 0.000 1.137 190 R CA 2.353 58.278 56.100 -0.292 0.000 0.951 190 R CB -0.493 29.572 30.300 -0.392 0.000 0.851 190 R HN 0.617 nan 8.270 nan 0.000 0.434 191 D N -0.457 119.864 120.400 -0.132 0.000 2.117 191 D HA -0.191 4.449 4.640 -0.001 0.000 0.197 191 D C 1.657 178.030 176.300 0.122 0.000 0.987 191 D CA 1.290 55.278 54.000 -0.019 0.000 0.829 191 D CB -0.109 40.675 40.800 -0.027 0.000 0.961 191 D HN 0.178 nan 8.370 nan 0.000 0.460 192 F N 1.052 120.930 119.950 -0.120 0.000 2.126 192 F HA -0.070 4.458 4.527 0.000 0.000 0.299 192 F C 2.331 178.069 175.800 -0.104 0.000 1.096 192 F CA 0.889 58.814 58.000 -0.126 0.000 1.255 192 F CB -0.716 38.170 39.000 -0.190 0.000 0.997 192 F HN 0.006 nan 8.300 nan 0.000 0.479 193 K N 0.386 120.838 120.400 0.086 0.000 2.057 193 K HA -0.171 4.148 4.320 -0.001 0.000 0.207 193 K C 1.992 178.597 176.600 0.009 0.000 1.049 193 K CA 1.117 57.417 56.287 0.021 0.000 0.931 193 K CB -0.743 31.749 32.500 -0.013 0.000 0.714 193 K HN 0.423 nan 8.250 nan 0.000 0.440 194 Q N 0.208 120.012 119.800 0.006 0.000 2.084 194 Q HA -0.097 4.243 4.340 -0.001 0.000 0.202 194 Q C 1.827 177.831 176.000 0.006 0.000 0.978 194 Q CA 1.313 57.117 55.803 0.001 0.000 0.844 194 Q CB -0.054 28.683 28.738 -0.002 0.000 0.898 194 Q HN 0.239 nan 8.270 nan 0.000 0.426 195 R N -0.789 119.720 120.500 0.015 0.000 2.317 195 R HA 0.100 4.439 4.340 -0.001 0.000 0.208 195 R C 0.740 177.027 176.300 -0.022 0.000 0.914 195 R CA 0.513 56.614 56.100 0.002 0.000 1.060 195 R CB 0.568 30.875 30.300 0.011 0.000 1.015 195 R HN 0.366 nan 8.270 nan 0.000 0.498 196 G N 1.156 109.943 108.800 -0.022 0.000 2.147 196 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.244 196 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.244 196 G C 0.136 174.992 174.900 -0.074 0.000 1.005 196 G CA -0.006 45.072 45.100 -0.035 0.000 0.713 196 G HN 0.145 nan 8.290 nan 0.000 0.515 197 V N 2.446 122.279 119.914 -0.135 0.000 2.508 197 V HA 0.346 4.466 4.120 -0.001 0.000 0.281 197 V C -1.145 174.831 176.094 -0.197 0.000 1.041 197 V CA -1.065 61.070 62.300 -0.275 0.000 1.016 197 V CB 1.103 32.503 31.823 -0.705 0.000 0.984 197 V HN 0.269 nan 8.190 nan 0.000 0.478 198 P HA 0.354 nan 4.420 nan 0.000 0.270 198 P C -0.612 176.657 177.300 -0.051 0.000 1.242 198 P CA 0.217 63.302 63.100 -0.025 0.000 0.768 198 P CB 0.829 32.558 31.700 0.048 0.000 0.820 199 I N 2.715 123.250 120.570 -0.060 0.000 2.627 199 I HA 0.223 4.392 4.170 -0.001 0.000 0.288 199 I C -0.272 175.865 176.117 0.035 0.000 1.202 199 I CA -0.463 60.774 61.300 -0.104 0.000 1.050 199 I CB 2.179 39.987 38.000 -0.320 0.000 1.264 199 I HN 0.084 nan 8.210 nan 0.000 0.429 200 D N 5.565 126.033 120.400 0.113 0.000 2.423 200 D HA 0.156 4.796 4.640 -0.001 0.000 0.208 200 D C 0.087 176.461 176.300 0.123 0.000 1.068 200 D CA 0.490 54.559 54.000 0.115 0.000 0.860 200 D CB 0.870 41.751 40.800 0.133 0.000 0.992 200 D HN 0.463 nan 8.370 nan 0.000 0.504 201 c N -0.016 118.670 118.600 0.144 0.000 3.239 201 c HA 0.666 5.235 4.570 -0.001 0.000 0.329 201 c C -1.483 172.686 174.090 0.131 0.000 1.252 201 c CA -0.539 55.874 56.329 0.141 0.000 1.323 201 c CB 1.186 43.782 42.510 0.145 0.000 1.663 201 c HN -0.107 nan 8.230 nan 0.000 0.487 202 V N 3.242 123.206 119.914 0.083 0.000 2.487 202 V HA 0.767 4.887 4.120 -0.001 0.000 0.298 202 V C 0.817 176.819 176.094 -0.153 0.000 1.028 202 V CA 0.388 62.648 62.300 -0.067 0.000 0.860 202 V CB 1.702 33.387 31.823 -0.229 0.000 0.991 202 V HN 1.286 nan 8.190 nan 0.000 0.427 203 G N 3.380 112.043 108.800 -0.228 0.000 2.335 203 G HA2 0.620 4.580 3.960 -0.001 0.000 0.316 203 G HA3 0.620 4.580 3.960 -0.001 0.000 0.316 203 G C -1.061 173.600 174.900 -0.397 0.000 1.129 203 G CA -0.269 44.718 45.100 -0.188 0.000 0.899 203 G HN 0.446 nan 8.290 nan 0.000 0.448 204 F N 1.484 121.398 119.950 -0.061 0.000 2.334 204 F HA 0.274 4.800 4.527 -0.002 0.000 0.367 204 F C 1.708 177.412 175.800 -0.160 0.000 1.115 204 F CA -0.523 57.441 58.000 -0.059 0.000 1.116 204 F CB 1.929 40.992 39.000 0.105 0.000 1.230 204 F HN 0.531 nan 8.300 nan 0.000 0.484 205 Q N 1.287 121.009 119.800 -0.129 0.000 2.135 205 Q HA -0.167 4.172 4.340 -0.001 0.000 0.204 205 Q C 0.733 176.412 176.000 -0.536 0.000 0.981 205 Q CA 1.527 57.117 55.803 -0.356 0.000 0.856 205 Q CB -0.106 28.453 28.738 -0.298 0.000 0.902 205 Q HN 0.792 nan 8.270 nan 0.000 0.425 206 S N 0.249 115.640 115.700 -0.515 0.000 3.783 206 S HA -0.114 4.355 4.470 -0.001 0.000 0.360 206 S C -0.769 173.277 174.600 -0.924 0.000 1.006 206 S CA 0.074 57.718 58.200 -0.927 0.000 1.115 206 S CB -1.621 61.242 63.200 -0.562 0.000 0.893 206 S HN 0.424 nan 8.310 nan 0.000 0.475 207 H N 0.641 119.428 119.070 -0.471 0.000 3.008 207 H HA 0.303 4.859 4.556 -0.001 0.000 0.268 207 H C 0.048 175.234 175.328 -0.237 0.000 1.323 207 H CA -0.062 55.863 56.048 -0.205 0.000 1.401 207 H CB -0.353 29.411 29.762 0.004 0.000 1.556 207 H HN 0.283 nan 8.280 nan 0.000 0.502 208 F N 3.334 123.321 119.950 0.061 0.000 2.404 208 F HA 0.164 4.690 4.527 -0.002 0.000 0.345 208 F C 0.852 176.674 175.800 0.036 0.000 1.110 208 F CA -0.567 57.438 58.000 0.008 0.000 1.130 208 F CB 0.861 39.824 39.000 -0.063 0.000 1.129 208 F HN 0.548 nan 8.300 nan 0.000 0.500 209 N N -1.371 117.468 118.700 0.232 0.000 3.277 209 N HA 0.244 4.984 4.740 -0.001 0.000 0.278 209 N C -0.097 175.491 175.510 0.130 0.000 1.544 209 N CA -0.719 52.416 53.050 0.142 0.000 0.869 209 N CB 0.427 38.971 38.487 0.095 0.000 1.584 209 N HN 0.109 nan 8.380 nan 0.000 0.564 210 S N -1.227 114.530 115.700 0.096 0.000 2.383 210 S HA -0.016 4.453 4.470 -0.001 0.000 0.229 210 S C 1.647 176.318 174.600 0.118 0.000 1.030 210 S CA 1.561 59.816 58.200 0.092 0.000 1.002 210 S CB -0.945 62.294 63.200 0.066 0.000 0.829 210 S HN 0.768 nan 8.310 nan 0.000 0.467 211 G N -0.003 108.874 108.800 0.129 0.000 2.572 211 G HA2 0.059 4.018 3.960 -0.001 0.000 0.216 211 G HA3 0.059 4.018 3.960 -0.001 0.000 0.216 211 G C 0.326 175.387 174.900 0.268 0.000 1.133 211 G CA 0.240 45.443 45.100 0.170 0.000 0.791 211 G HN 0.456 nan 8.290 nan 0.000 0.538 212 S N 1.626 117.472 115.700 0.242 0.000 2.216 212 S HA 0.365 4.835 4.470 -0.001 0.000 0.156 212 S C -2.838 171.880 174.600 0.197 0.000 1.665 212 S CA -0.805 57.536 58.200 0.235 0.000 1.262 212 S CB 2.398 65.727 63.200 0.213 0.000 1.207 212 S HN 0.139 nan 8.310 nan 0.000 0.427 213 P HA 0.203 nan 4.420 nan 0.000 0.279 213 P C -0.553 176.747 177.300 0.000 0.000 1.252 213 P CA -0.525 62.643 63.100 0.113 0.000 0.811 213 P CB 0.585 32.331 31.700 0.075 0.000 1.035 214 Y N 2.429 122.510 120.300 -0.365 0.000 2.597 214 Y HA 0.126 4.676 4.550 0.001 0.000 0.336 214 Y C 0.211 175.910 175.900 -0.335 0.000 1.216 214 Y CA 0.620 58.265 58.100 -0.759 0.000 1.463 214 Y CB 0.191 38.044 38.460 -1.012 0.000 1.303 214 Y HN 0.334 nan 8.280 nan 0.000 0.576 215 N N 2.419 120.467 118.700 -1.085 0.000 2.225 215 N HA 0.144 4.883 4.740 -0.001 0.000 0.298 215 N C -0.072 174.853 175.510 -0.974 0.000 1.076 215 N CA -0.234 52.376 53.050 -0.734 0.000 0.792 215 N CB 2.230 40.508 38.487 -0.348 0.000 1.498 215 N HN 0.782 nan 8.380 nan 0.000 0.474 216 S N 1.413 116.823 115.700 -0.483 0.000 2.440 216 S HA -0.186 4.284 4.470 -0.001 0.000 0.238 216 S C 1.318 175.825 174.600 -0.155 0.000 1.010 216 S CA 1.246 59.308 58.200 -0.229 0.000 0.972 216 S CB -0.387 62.780 63.200 -0.054 0.000 0.774 216 S HN 0.791 nan 8.310 nan 0.000 0.501 217 N N 1.198 119.812 118.700 -0.143 0.000 2.571 217 N HA -0.055 4.685 4.740 -0.001 0.000 0.189 217 N C 1.060 176.565 175.510 -0.008 0.000 1.154 217 N CA 0.206 53.222 53.050 -0.057 0.000 0.907 217 N CB -0.783 37.715 38.487 0.019 0.000 0.977 217 N HN 0.305 nan 8.380 nan 0.000 0.449 218 F N 1.802 121.609 119.950 -0.238 0.000 2.161 218 F HA -0.025 4.501 4.527 -0.002 0.000 0.300 218 F C 2.328 178.038 175.800 -0.151 0.000 1.089 218 F CA 1.037 58.931 58.000 -0.176 0.000 1.282 218 F CB -0.323 38.592 39.000 -0.143 0.000 1.010 218 F HN 0.114 nan 8.300 nan 0.000 0.485 219 R N -0.576 119.829 120.500 -0.159 0.000 2.096 219 R HA -0.134 4.205 4.340 -0.001 0.000 0.235 219 R C 2.057 178.193 176.300 -0.273 0.000 1.127 219 R CA 1.933 57.879 56.100 -0.257 0.000 0.968 219 R CB -0.498 29.721 30.300 -0.134 0.000 0.861 219 R HN 0.259 nan 8.270 nan 0.000 0.440 220 T N -0.049 114.357 114.554 -0.246 0.000 2.746 220 T HA -0.118 4.232 4.350 -0.001 0.000 0.267 220 T C 1.693 176.116 174.700 -0.461 0.000 1.039 220 T CA 1.886 63.762 62.100 -0.373 0.000 1.142 220 T CB -0.355 68.262 68.868 -0.417 0.000 0.866 220 T HN 0.369 nan 8.240 nan 0.000 0.444 221 T N 2.691 117.094 114.554 -0.252 0.000 2.652 221 T HA -0.034 4.316 4.350 -0.001 0.000 0.267 221 T C 2.001 176.681 174.700 -0.032 0.000 1.039 221 T CA 1.074 63.181 62.100 0.012 0.000 1.153 221 T CB -0.579 68.424 68.868 0.225 0.000 0.863 221 T HN 0.253 nan 8.240 nan 0.000 0.428 222 L N 0.637 121.643 121.223 -0.361 0.000 2.017 222 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 222 L C 2.940 179.742 176.870 -0.114 0.000 1.073 222 L CA 1.529 56.160 54.840 -0.348 0.000 0.745 222 L CB -0.661 41.054 42.059 -0.573 0.000 0.894 222 L HN 0.335 nan 8.230 nan 0.000 0.432 223 Q N -0.351 119.344 119.800 -0.176 0.000 2.084 223 Q HA -0.176 4.163 4.340 -0.001 0.000 0.202 223 Q C 2.069 178.013 176.000 -0.093 0.000 0.978 223 Q CA 1.349 57.074 55.803 -0.130 0.000 0.844 223 Q CB -0.163 28.468 28.738 -0.179 0.000 0.898 223 Q HN 0.505 nan 8.270 nan 0.000 0.426 224 N N -0.224 118.368 118.700 -0.180 0.000 2.188 224 N HA -0.089 4.651 4.740 -0.001 0.000 0.184 224 N C 1.526 177.084 175.510 0.081 0.000 1.018 224 N CA 0.975 53.917 53.050 -0.180 0.000 0.858 224 N CB -0.043 38.043 38.487 -0.668 0.000 0.989 224 N HN 0.162 nan 8.380 nan 0.000 0.426 225 F N 1.647 121.700 119.950 0.172 0.000 2.146 225 F HA -0.034 4.494 4.527 0.001 0.000 0.298 225 F C 2.521 178.400 175.800 0.132 0.000 1.096 225 F CA 0.890 59.041 58.000 0.252 0.000 1.275 225 F CB -0.474 38.744 39.000 0.364 0.000 1.008 225 F HN -0.010 nan 8.300 nan 0.000 0.480 226 A N 0.051 123.017 122.820 0.243 0.000 1.940 226 A HA -0.142 4.177 4.320 -0.001 0.000 0.219 226 A C 2.332 179.965 177.584 0.081 0.000 1.176 226 A CA 1.705 53.822 52.037 0.133 0.000 0.631 226 A CB -1.291 17.750 19.000 0.067 0.000 0.814 226 A HN 0.308 nan 8.150 nan 0.000 0.446 227 A N -0.541 122.312 122.820 0.056 0.000 2.125 227 A HA 0.081 4.400 4.320 -0.001 0.000 0.219 227 A C 1.915 179.513 177.584 0.023 0.000 1.156 227 A CA 1.152 53.205 52.037 0.027 0.000 0.671 227 A CB -0.523 18.482 19.000 0.009 0.000 0.794 227 A HN 0.496 nan 8.150 nan 0.000 0.459 228 L N -1.506 119.732 121.223 0.024 0.000 2.478 228 L HA 0.137 4.476 4.340 -0.001 0.000 0.223 228 L C 1.552 178.425 176.870 0.005 0.000 1.140 228 L CA 0.642 55.468 54.840 -0.023 0.000 0.842 228 L CB -0.238 41.762 42.059 -0.098 0.000 0.953 228 L HN 0.575 nan 8.230 nan 0.000 0.452 229 G N 0.728 109.550 108.800 0.036 0.000 2.145 229 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.176 229 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.176 229 G C -0.070 174.866 174.900 0.060 0.000 1.013 229 G CA -0.063 45.060 45.100 0.039 0.000 0.689 229 G HN 0.187 nan 8.290 nan 0.000 0.506 230 V N -2.936 117.033 119.914 0.092 0.000 2.864 230 V HA 0.854 4.974 4.120 -0.001 0.000 0.314 230 V C -0.109 176.057 176.094 0.122 0.000 1.073 230 V CA -1.588 60.779 62.300 0.113 0.000 0.956 230 V CB 2.062 33.973 31.823 0.147 0.000 1.023 230 V HN 0.046 nan 8.190 nan 0.000 0.435 231 D N 1.812 122.280 120.400 0.114 0.000 2.344 231 D HA 0.506 5.145 4.640 -0.001 0.000 0.244 231 D C 0.088 176.473 176.300 0.142 0.000 1.134 231 D CA 0.175 54.243 54.000 0.112 0.000 0.930 231 D CB 1.964 42.827 40.800 0.104 0.000 1.175 231 D HN 0.945 nan 8.370 nan 0.000 0.437 232 V N -2.480 117.516 119.914 0.136 0.000 2.769 232 V HA 0.934 5.054 4.120 -0.001 0.000 0.312 232 V C -0.746 175.434 176.094 0.143 0.000 1.061 232 V CA -0.917 61.497 62.300 0.191 0.000 0.931 232 V CB 1.540 33.497 31.823 0.224 0.000 1.010 232 V HN 0.669 nan 8.190 nan 0.000 0.433 233 A N 3.774 126.710 122.820 0.193 0.000 2.515 233 A HA 0.893 5.212 4.320 -0.001 0.000 0.298 233 A C -1.242 176.451 177.584 0.181 0.000 1.059 233 A CA -0.642 51.476 52.037 0.136 0.000 0.698 233 A CB 1.599 20.691 19.000 0.153 0.000 1.289 233 A HN 0.912 nan 8.150 nan 0.000 0.404 234 I N 2.191 122.825 120.570 0.107 0.000 2.297 234 I HA 0.295 4.464 4.170 -0.001 0.000 0.291 234 I C 1.518 177.647 176.117 0.020 0.000 1.033 234 I CA 0.368 61.733 61.300 0.110 0.000 1.253 234 I CB 1.465 39.533 38.000 0.114 0.000 1.396 234 I HN 0.798 nan 8.210 nan 0.000 0.476 235 T N 0.712 115.238 114.554 -0.047 0.000 3.023 235 T HA 0.243 4.592 4.350 -0.001 0.000 0.249 235 T C 0.731 175.306 174.700 -0.208 0.000 1.050 235 T CA 0.226 62.261 62.100 -0.107 0.000 1.088 235 T CB 0.060 68.833 68.868 -0.159 0.000 0.946 235 T HN 0.533 nan 8.240 nan 0.000 0.480 236 E N 0.960 120.946 120.200 -0.357 0.000 3.843 236 E HA 0.309 4.658 4.350 -0.001 0.000 0.189 236 E C -1.065 175.308 176.600 -0.378 0.000 1.013 236 E CA -0.479 55.607 56.400 -0.523 0.000 1.395 236 E CB 0.731 29.662 29.700 -1.282 0.000 1.136 236 E HN 0.218 nan 8.360 nan 0.000 0.444 237 L N 2.974 124.125 121.223 -0.119 0.000 2.499 237 L HA 0.111 4.450 4.340 -0.001 0.000 0.273 237 L C -0.601 176.374 176.870 0.175 0.000 1.195 237 L CA 0.731 55.549 54.840 -0.036 0.000 0.882 237 L CB 0.113 42.220 42.059 0.080 0.000 1.133 237 L HN 0.157 nan 8.230 nan 0.000 0.483 238 D N 4.195 124.696 120.400 0.168 0.000 2.717 238 D HA 0.525 5.165 4.640 -0.001 0.000 0.223 238 D C -1.030 175.384 176.300 0.190 0.000 1.240 238 D CA -0.365 53.825 54.000 0.316 0.000 0.801 238 D CB 0.675 41.765 40.800 0.484 0.000 1.556 238 D HN 0.402 nan 8.370 nan 0.000 0.462 239 I N 0.566 121.228 120.570 0.154 0.000 2.500 239 I HA 0.230 4.400 4.170 -0.001 0.000 0.286 239 I C -0.223 175.974 176.117 0.134 0.000 1.063 239 I CA -0.986 60.359 61.300 0.075 0.000 1.062 239 I CB 2.137 40.016 38.000 -0.202 0.000 1.223 239 I HN 0.397 nan 8.210 nan 0.000 0.435 240 Q N 4.594 124.467 119.800 0.122 0.000 2.308 240 Q HA 0.099 4.439 4.340 -0.001 0.000 0.313 240 Q C 1.265 177.323 176.000 0.097 0.000 1.075 240 Q CA 1.685 57.548 55.803 0.100 0.000 0.995 240 Q CB 0.401 29.185 28.738 0.077 0.000 1.107 240 Q HN 1.010 nan 8.270 nan 0.000 0.380 241 G N 3.080 111.941 108.800 0.103 0.000 2.212 241 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.266 241 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.266 241 G C 0.515 175.493 174.900 0.129 0.000 0.978 241 G CA 0.272 45.430 45.100 0.097 0.000 0.632 241 G HN 1.935 nan 8.290 nan 0.000 0.537 242 A N -0.644 122.293 122.820 0.196 0.000 2.560 242 A HA 0.071 4.391 4.320 -0.001 0.000 0.299 242 A C -0.706 177.027 177.584 0.247 0.000 1.484 242 A CA 1.327 53.555 52.037 0.318 0.000 0.749 242 A CB -1.446 17.721 19.000 0.278 0.000 1.072 242 A HN 1.257 nan 8.150 nan 0.000 0.426 243 P HA 0.383 nan 4.420 nan 0.000 0.271 243 P C 1.093 178.480 177.300 0.145 0.000 1.220 243 P CA 0.566 63.730 63.100 0.108 0.000 0.768 243 P CB 1.065 32.791 31.700 0.043 0.000 0.848 244 A N 3.848 126.723 122.820 0.092 0.000 1.902 244 A HA -0.194 4.126 4.320 -0.001 0.000 0.217 244 A C 2.272 179.886 177.584 0.049 0.000 1.181 244 A CA 2.281 54.362 52.037 0.074 0.000 0.623 244 A CB -1.588 17.427 19.000 0.025 0.000 0.818 244 A HN 0.639 nan 8.150 nan 0.000 0.443 245 S N -0.595 115.111 115.700 0.010 0.000 2.356 245 S HA -0.177 4.293 4.470 -0.001 0.000 0.223 245 S C 1.863 176.405 174.600 -0.096 0.000 1.032 245 S CA 2.058 60.240 58.200 -0.031 0.000 1.005 245 S CB -1.339 61.844 63.200 -0.029 0.000 0.867 245 S HN 0.512 nan 8.310 nan 0.000 0.449 246 T N 0.649 115.120 114.554 -0.139 0.000 2.777 246 T HA 0.003 4.353 4.350 -0.001 0.000 0.266 246 T C 1.506 176.006 174.700 -0.333 0.000 1.040 246 T CA 1.418 63.305 62.100 -0.355 0.000 1.141 246 T CB -0.605 68.045 68.868 -0.363 0.000 0.868 246 T HN 0.427 nan 8.240 nan 0.000 0.444 247 Y N 1.685 121.897 120.300 -0.147 0.000 2.165 247 Y HA -0.052 4.498 4.550 -0.000 0.000 0.286 247 Y C 2.739 178.594 175.900 -0.075 0.000 1.155 247 Y CA 0.810 58.870 58.100 -0.068 0.000 1.164 247 Y CB -0.770 37.686 38.460 -0.008 0.000 0.978 247 Y HN 0.211 nan 8.280 nan 0.000 0.513 248 A N -0.051 122.805 122.820 0.060 0.000 1.898 248 A HA -0.223 4.097 4.320 -0.001 0.000 0.216 248 A C 2.010 179.572 177.584 -0.036 0.000 1.181 248 A CA 1.931 53.974 52.037 0.010 0.000 0.620 248 A CB -0.951 18.041 19.000 -0.012 0.000 0.819 248 A HN 0.630 nan 8.150 nan 0.000 0.442 249 N N -0.235 118.386 118.700 -0.132 0.000 2.120 249 N HA -0.124 4.616 4.740 -0.001 0.000 0.188 249 N C 1.558 177.001 175.510 -0.112 0.000 1.024 249 N CA 1.338 54.291 53.050 -0.163 0.000 0.852 249 N CB -0.217 38.058 38.487 -0.354 0.000 1.003 249 N HN 0.264 nan 8.380 nan 0.000 0.424 250 V N 0.971 120.775 119.914 -0.184 0.000 2.343 250 V HA -0.215 3.904 4.120 -0.001 0.000 0.247 250 V C 2.175 178.346 176.094 0.129 0.000 1.051 250 V CA 1.736 64.069 62.300 0.055 0.000 1.036 250 V CB -0.779 31.064 31.823 0.032 0.000 0.654 250 V HN 0.403 nan 8.190 nan 0.000 0.451 251 T N 0.315 114.931 114.554 0.105 0.000 2.708 251 T HA -0.178 4.172 4.350 -0.001 0.000 0.266 251 T C 1.848 176.584 174.700 0.061 0.000 1.037 251 T CA 1.653 63.824 62.100 0.118 0.000 1.146 251 T CB -0.395 68.554 68.868 0.134 0.000 0.865 251 T HN 0.417 nan 8.240 nan 0.000 0.435 252 N N 1.340 120.061 118.700 0.035 0.000 2.223 252 N HA -0.099 4.641 4.740 -0.001 0.000 0.185 252 N C 1.522 177.035 175.510 0.005 0.000 1.016 252 N CA 0.992 54.050 53.050 0.014 0.000 0.863 252 N CB -0.406 38.085 38.487 0.006 0.000 0.983 252 N HN 0.396 nan 8.380 nan 0.000 0.429 253 D N 0.350 120.765 120.400 0.024 0.000 2.117 253 D HA -0.117 4.523 4.640 -0.001 0.000 0.197 253 D C 2.052 178.295 176.300 -0.095 0.000 0.987 253 D CA 0.587 54.571 54.000 -0.026 0.000 0.829 253 D CB -0.630 40.184 40.800 0.024 0.000 0.961 253 D HN 0.220 nan 8.370 nan 0.000 0.460 254 c N 0.603 119.167 118.600 -0.060 0.000 2.429 254 c HA -0.054 4.515 4.570 -0.001 0.000 0.277 254 c C 2.802 176.854 174.090 -0.063 0.000 1.262 254 c CA 0.314 56.594 56.329 -0.082 0.000 1.733 254 c CB -1.251 41.231 42.510 -0.046 0.000 2.010 254 c HN 0.286 nan 8.230 nan 0.000 0.483 255 L N 1.079 122.282 121.223 -0.033 0.000 2.191 255 L HA -0.067 4.273 4.340 -0.001 0.000 0.212 255 L C 2.778 179.626 176.870 -0.036 0.000 1.103 255 L CA 1.403 56.227 54.840 -0.027 0.000 0.769 255 L CB -0.577 41.476 42.059 -0.011 0.000 0.908 255 L HN 0.460 nan 8.230 nan 0.000 0.438 256 A N -0.841 121.951 122.820 -0.047 0.000 2.208 256 A HA 0.165 4.484 4.320 -0.001 0.000 0.209 256 A C 0.832 178.377 177.584 -0.065 0.000 1.161 256 A CA 0.235 52.240 52.037 -0.052 0.000 0.782 256 A CB 0.002 18.968 19.000 -0.056 0.000 0.816 256 A HN 0.125 nan 8.150 nan 0.000 0.477 257 V N 0.471 120.339 119.914 -0.076 0.000 2.357 257 V HA 0.177 4.296 4.120 -0.001 0.000 0.284 257 V C 1.053 177.117 176.094 -0.051 0.000 1.018 257 V CA -0.106 62.147 62.300 -0.078 0.000 0.841 257 V CB 1.303 33.055 31.823 -0.118 0.000 0.991 257 V HN 0.385 nan 8.190 nan 0.000 0.437 258 S N 3.800 119.479 115.700 -0.035 0.000 2.400 258 S HA -0.111 4.358 4.470 -0.001 0.000 0.232 258 S C 1.597 176.191 174.600 -0.009 0.000 1.025 258 S CA 1.345 59.534 58.200 -0.019 0.000 0.993 258 S CB -0.164 63.028 63.200 -0.012 0.000 0.808 258 S HN 0.716 nan 8.310 nan 0.000 0.478 259 R N -0.192 120.306 120.500 -0.004 0.000 2.388 259 R HA 0.225 4.564 4.340 -0.001 0.000 0.247 259 R C -0.062 176.245 176.300 0.012 0.000 0.931 259 R CA -0.190 55.919 56.100 0.016 0.000 1.082 259 R CB -0.137 30.185 30.300 0.037 0.000 1.135 259 R HN 0.243 nan 8.270 nan 0.000 0.525 260 c N 1.659 120.246 118.600 -0.022 0.000 2.442 260 c HA 0.212 4.781 4.570 -0.001 0.000 0.362 260 c C 1.862 175.915 174.090 -0.063 0.000 1.242 260 c CA -0.562 55.740 56.329 -0.044 0.000 1.741 260 c CB -0.879 41.580 42.510 -0.085 0.000 2.378 260 c HN 0.557 nan 8.230 nan 0.000 0.549 261 L N 5.389 126.578 121.223 -0.057 0.000 2.156 261 L HA 0.276 4.616 4.340 -0.001 0.000 0.208 261 L C 1.524 178.142 176.870 -0.420 0.000 1.095 261 L CA 1.098 55.889 54.840 -0.081 0.000 0.770 261 L CB -0.674 41.449 42.059 0.107 0.000 0.914 261 L HN 0.948 nan 8.230 nan 0.000 0.439 262 G N -0.545 107.895 108.800 -0.600 0.000 2.324 262 G HA2 0.330 4.290 3.960 -0.001 0.000 0.293 262 G HA3 0.330 4.290 3.960 -0.001 0.000 0.293 262 G C -1.799 172.710 174.900 -0.651 0.000 1.297 262 G CA -0.799 43.680 45.100 -1.034 0.000 0.853 262 G HN -0.103 nan 8.290 nan 0.000 0.535 263 I N 0.486 120.708 120.570 -0.579 0.000 2.498 263 I HA 0.504 4.674 4.170 -0.001 0.000 0.290 263 I C -0.370 175.526 176.117 -0.368 0.000 1.032 263 I CA -0.663 60.397 61.300 -0.399 0.000 1.073 263 I CB 2.665 40.356 38.000 -0.514 0.000 1.251 263 I HN 0.391 nan 8.210 nan 0.000 0.426 264 T N 5.407 119.882 114.554 -0.131 0.000 2.779 264 T HA 0.442 4.791 4.350 -0.001 0.000 0.280 264 T C -0.215 174.477 174.700 -0.013 0.000 0.987 264 T CA -0.540 61.528 62.100 -0.054 0.000 0.966 264 T CB 1.604 70.516 68.868 0.073 0.000 0.933 264 T HN 0.387 nan 8.240 nan 0.000 0.442 265 V N 1.224 121.167 119.914 0.049 0.000 2.567 265 V HA 0.473 4.592 4.120 -0.001 0.000 0.289 265 V C 0.130 176.368 176.094 0.241 0.000 1.049 265 V CA -1.080 61.356 62.300 0.226 0.000 0.969 265 V CB 1.253 33.313 31.823 0.395 0.000 0.995 265 V HN 1.013 nan 8.190 nan 0.000 0.471 266 W N 5.247 126.582 121.300 0.059 0.000 1.496 266 W HA 0.564 5.224 4.660 0.000 0.000 0.422 266 W C 0.530 177.093 176.519 0.072 0.000 0.638 266 W CA 0.516 57.870 57.345 0.016 0.000 2.105 266 W CB 0.086 29.572 29.460 0.043 0.000 1.639 266 W HN 1.267 nan 8.180 nan 0.000 0.304 267 G N -0.020 108.726 108.800 -0.090 0.000 2.347 267 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.477 267 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.477 267 G C -0.670 174.257 174.900 0.046 0.000 1.349 267 G CA -0.601 44.456 45.100 -0.072 0.000 1.000 267 G HN 0.037 nan 8.290 nan 0.000 0.605 268 V N 0.345 120.316 119.914 0.096 0.000 2.607 268 V HA 0.334 4.453 4.120 -0.001 0.000 0.228 268 V C 1.588 177.865 176.094 0.306 0.000 1.106 268 V CA 1.381 63.782 62.300 0.167 0.000 1.141 268 V CB -0.529 31.256 31.823 -0.063 0.000 0.808 268 V HN 0.712 nan 8.190 nan 0.000 0.501 269 R N 0.881 121.527 120.500 0.243 0.000 2.532 269 R HA 0.225 4.564 4.340 -0.001 0.000 0.272 269 R C 0.850 177.280 176.300 0.217 0.000 1.032 269 R CA -0.497 55.754 56.100 0.251 0.000 1.089 269 R CB 0.461 30.871 30.300 0.183 0.000 1.098 269 R HN 0.262 nan 8.270 nan 0.000 0.526 270 D N 0.524 121.042 120.400 0.197 0.000 2.158 270 D HA -0.168 4.471 4.640 -0.001 0.000 0.197 270 D C 1.659 178.041 176.300 0.136 0.000 0.995 270 D CA 2.080 56.180 54.000 0.166 0.000 0.846 270 D CB -0.175 40.706 40.800 0.136 0.000 0.941 270 D HN 0.556 nan 8.370 nan 0.000 0.456 271 S N 0.027 115.794 115.700 0.112 0.000 2.507 271 S HA -0.095 4.375 4.470 -0.001 0.000 0.235 271 S C 1.158 175.801 174.600 0.072 0.000 0.988 271 S CA 0.633 58.881 58.200 0.080 0.000 0.944 271 S CB 0.076 63.311 63.200 0.058 0.000 0.762 271 S HN 0.110 nan 8.310 nan 0.000 0.526 272 D N 1.464 121.923 120.400 0.098 0.000 2.349 272 D HA 0.147 4.787 4.640 -0.001 0.000 0.215 272 D C 0.627 176.987 176.300 0.101 0.000 1.016 272 D CA 0.231 54.275 54.000 0.074 0.000 0.870 272 D CB 0.178 41.052 40.800 0.123 0.000 0.917 272 D HN 0.426 nan 8.370 nan 0.000 0.524 273 S N 1.043 116.840 115.700 0.161 0.000 2.580 273 S HA 0.051 4.520 4.470 -0.001 0.000 0.274 273 S C 1.347 176.129 174.600 0.304 0.000 1.329 273 S CA -0.854 57.505 58.200 0.266 0.000 1.036 273 S CB 0.646 64.018 63.200 0.287 0.000 0.919 273 S HN 0.319 nan 8.310 nan 0.000 0.515 274 W N 5.009 126.370 121.300 0.101 0.000 2.468 274 W HA 0.074 4.733 4.660 -0.002 0.000 0.262 274 W C 0.416 176.979 176.519 0.073 0.000 1.241 274 W CA 0.311 57.714 57.345 0.095 0.000 1.232 274 W CB -0.787 28.765 29.460 0.153 0.000 1.124 274 W HN 0.636 nan 8.180 nan 0.000 0.597 275 R N 1.429 121.869 120.500 -0.100 0.000 2.881 275 R HA 0.086 4.425 4.340 -0.001 0.000 0.331 275 R C 1.828 178.111 176.300 -0.028 0.000 1.207 275 R CA 0.519 56.483 56.100 -0.227 0.000 1.265 275 R CB 0.334 30.337 30.300 -0.494 0.000 1.351 275 R HN 0.085 nan 8.270 nan 0.000 0.613 276 S N 0.673 116.394 115.700 0.036 0.000 2.402 276 S HA -0.232 4.238 4.470 -0.001 0.000 0.233 276 S C 1.774 176.398 174.600 0.040 0.000 1.030 276 S CA 1.488 59.726 58.200 0.063 0.000 1.003 276 S CB 0.028 63.267 63.200 0.066 0.000 0.813 276 S HN 0.521 nan 8.310 nan 0.000 0.477 277 E N 1.670 121.875 120.200 0.009 0.000 2.338 277 E HA -0.186 4.164 4.350 -0.001 0.000 0.197 277 E C 1.373 177.981 176.600 0.013 0.000 1.007 277 E CA 1.002 57.406 56.400 0.007 0.000 0.849 277 E CB -0.610 29.084 29.700 -0.011 0.000 0.774 277 E HN 0.784 nan 8.360 nan 0.000 0.506 278 Q N 0.967 120.775 119.800 0.013 0.000 2.280 278 Q HA 0.040 4.379 4.340 -0.001 0.000 0.201 278 Q C -0.213 175.829 176.000 0.071 0.000 0.890 278 Q CA 0.543 56.364 55.803 0.031 0.000 0.947 278 Q CB 0.136 28.878 28.738 0.008 0.000 1.081 278 Q HN 0.462 nan 8.270 nan 0.000 0.502 279 T N -0.390 114.213 114.554 0.081 0.000 3.151 279 T HA -0.124 4.225 4.350 -0.001 0.000 0.438 279 T C -2.178 172.612 174.700 0.150 0.000 0.772 279 T CA 0.411 62.576 62.100 0.108 0.000 2.200 279 T CB -0.709 68.212 68.868 0.087 0.000 1.653 279 T HN 0.218 nan 8.240 nan 0.000 0.581 280 P HA 0.431 nan 4.420 nan 0.000 0.282 280 P C 0.476 177.996 177.300 0.367 0.000 1.373 280 P CA -0.360 62.896 63.100 0.259 0.000 1.001 280 P CB 0.543 32.387 31.700 0.241 0.000 1.489 281 L N -0.926 120.478 121.223 0.300 0.000 2.391 281 L HA 0.439 4.779 4.340 -0.001 0.000 0.266 281 L C 1.778 178.727 176.870 0.131 0.000 1.035 281 L CA -1.089 53.927 54.840 0.294 0.000 0.877 281 L CB 0.880 43.123 42.059 0.306 0.000 1.504 281 L HN -0.301 nan 8.230 nan 0.000 0.503 282 L N -0.542 120.725 121.223 0.072 0.000 2.529 282 L HA 0.210 4.549 4.340 -0.001 0.000 0.223 282 L C -0.518 176.139 176.870 -0.355 0.000 1.113 282 L CA 0.402 55.123 54.840 -0.198 0.000 0.861 282 L CB 0.158 42.065 42.059 -0.254 0.000 1.012 282 L HN 0.239 nan 8.230 nan 0.000 0.461 283 F N -0.518 119.486 119.950 0.091 0.000 2.532 283 F HA 0.355 4.881 4.527 -0.001 0.000 0.321 283 F C 0.619 176.451 175.800 0.054 0.000 1.089 283 F CA -1.083 56.946 58.000 0.049 0.000 0.926 283 F CB 0.872 39.904 39.000 0.052 0.000 1.168 283 F HN -0.158 nan 8.300 nan 0.000 0.459 284 N N 1.265 120.080 118.700 0.192 0.000 2.288 284 N HA 0.017 4.756 4.740 -0.001 0.000 0.237 284 N C 0.733 176.327 175.510 0.140 0.000 1.311 284 N CA 0.002 53.130 53.050 0.131 0.000 0.909 284 N CB 0.445 38.981 38.487 0.081 0.000 1.167 284 N HN 0.560 nan 8.380 nan 0.000 0.476 285 N N 0.718 119.477 118.700 0.099 0.000 2.364 285 N HA -0.140 4.600 4.740 -0.001 0.000 0.183 285 N C 0.521 176.072 175.510 0.069 0.000 1.022 285 N CA 0.862 53.962 53.050 0.084 0.000 0.883 285 N CB -0.209 38.316 38.487 0.062 0.000 0.965 285 N HN 0.601 nan 8.380 nan 0.000 0.438 286 D N -1.326 119.112 120.400 0.063 0.000 2.339 286 D HA 0.143 4.783 4.640 -0.001 0.000 0.217 286 D C 1.214 177.543 176.300 0.048 0.000 1.050 286 D CA 0.450 54.478 54.000 0.046 0.000 0.856 286 D CB -0.280 40.541 40.800 0.035 0.000 0.922 286 D HN 0.193 nan 8.370 nan 0.000 0.518 287 G N 0.273 109.118 108.800 0.075 0.000 2.175 287 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.244 287 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.244 287 G C 0.435 175.415 174.900 0.134 0.000 0.982 287 G CA 0.382 45.519 45.100 0.062 0.000 0.641 287 G HN 0.816 nan 8.290 nan 0.000 0.527 288 S N -0.171 115.597 115.700 0.113 0.000 2.593 288 S HA 0.605 5.074 4.470 -0.001 0.000 0.269 288 S C 0.237 174.887 174.600 0.083 0.000 1.334 288 S CA -0.099 58.147 58.200 0.076 0.000 1.015 288 S CB 1.501 64.716 63.200 0.026 0.000 0.912 288 S HN 0.459 nan 8.310 nan 0.000 0.541 289 K N 1.546 121.901 120.400 -0.074 0.000 2.322 289 K HA 0.252 4.572 4.320 -0.001 0.000 0.283 289 K C 0.088 176.581 176.600 -0.178 0.000 1.042 289 K CA -0.246 55.856 56.287 -0.307 0.000 0.958 289 K CB 0.642 32.830 32.500 -0.520 0.000 0.984 289 K HN 0.531 nan 8.250 nan 0.000 0.473 290 K N 0.830 121.119 120.400 -0.184 0.000 2.098 290 K HA 0.207 4.527 4.320 -0.001 0.000 0.244 290 K C 1.148 177.710 176.600 -0.063 0.000 1.014 290 K CA -0.305 55.928 56.287 -0.089 0.000 0.917 290 K CB 0.859 33.316 32.500 -0.072 0.000 1.072 290 K HN 0.637 nan 8.250 nan 0.000 0.477 291 A N 1.079 123.878 122.820 -0.034 0.000 1.940 291 A HA -0.213 4.107 4.320 -0.001 0.000 0.219 291 A C 2.145 179.706 177.584 -0.039 0.000 1.176 291 A CA 2.261 54.285 52.037 -0.022 0.000 0.631 291 A CB -0.953 18.044 19.000 -0.006 0.000 0.814 291 A HN 0.784 nan 8.150 nan 0.000 0.446 292 A N -1.622 121.159 122.820 -0.066 0.000 1.972 292 A HA -0.093 4.227 4.320 -0.001 0.000 0.219 292 A C 2.057 179.502 177.584 -0.231 0.000 1.169 292 A CA 1.584 53.541 52.037 -0.134 0.000 0.635 292 A CB -0.750 18.132 19.000 -0.197 0.000 0.810 292 A HN 0.756 nan 8.150 nan 0.000 0.446 293 Y N 1.296 121.387 120.300 -0.349 0.000 2.097 293 Y HA -0.230 4.320 4.550 -0.000 0.000 0.282 293 Y C 2.615 178.352 175.900 -0.272 0.000 1.152 293 Y CA 2.503 60.364 58.100 -0.398 0.000 1.136 293 Y CB -0.733 37.417 38.460 -0.517 0.000 0.975 293 Y HN 0.304 nan 8.280 nan 0.000 0.498 294 T N 0.747 115.293 114.554 -0.013 0.000 2.788 294 T HA -0.203 4.146 4.350 -0.001 0.000 0.268 294 T C 2.091 176.715 174.700 -0.127 0.000 1.044 294 T CA 1.416 63.491 62.100 -0.041 0.000 1.139 294 T CB -0.784 68.095 68.868 0.018 0.000 0.867 294 T HN 0.515 nan 8.240 nan 0.000 0.454 295 A N 0.904 123.657 122.820 -0.112 0.000 1.902 295 A HA -0.038 4.281 4.320 -0.001 0.000 0.217 295 A C 2.583 180.094 177.584 -0.122 0.000 1.181 295 A CA 1.311 53.295 52.037 -0.088 0.000 0.623 295 A CB -0.942 18.033 19.000 -0.041 0.000 0.818 295 A HN 0.362 nan 8.150 nan 0.000 0.443 296 V N -0.418 119.375 119.914 -0.202 0.000 2.307 296 V HA -0.209 3.910 4.120 -0.001 0.000 0.245 296 V C 2.476 178.391 176.094 -0.297 0.000 1.045 296 V CA 1.878 64.045 62.300 -0.221 0.000 1.024 296 V CB -0.765 30.877 31.823 -0.302 0.000 0.651 296 V HN 0.570 nan 8.190 nan 0.000 0.449 297 L N 0.422 121.378 121.223 -0.445 0.000 2.046 297 L HA -0.186 4.153 4.340 -0.001 0.000 0.208 297 L C 2.082 178.832 176.870 -0.200 0.000 1.077 297 L CA 2.096 56.705 54.840 -0.384 0.000 0.747 297 L CB -0.870 40.927 42.059 -0.437 0.000 0.896 297 L HN 0.304 nan 8.230 nan 0.000 0.432 298 D N -0.311 119.998 120.400 -0.152 0.000 2.144 298 D HA -0.150 4.489 4.640 -0.001 0.000 0.199 298 D C 2.198 178.455 176.300 -0.072 0.000 0.984 298 D CA 1.475 55.421 54.000 -0.089 0.000 0.834 298 D CB -0.200 40.560 40.800 -0.067 0.000 0.955 298 D HN 0.497 nan 8.370 nan 0.000 0.465 299 A N 0.562 123.338 122.820 -0.073 0.000 1.898 299 A HA -0.104 4.215 4.320 -0.001 0.000 0.216 299 A C 2.378 179.939 177.584 -0.039 0.000 1.181 299 A CA 0.856 52.866 52.037 -0.044 0.000 0.620 299 A CB -0.779 18.205 19.000 -0.026 0.000 0.819 299 A HN 0.209 nan 8.150 nan 0.000 0.442 300 L N -0.204 120.983 121.223 -0.060 0.000 2.083 300 L HA -0.174 4.166 4.340 -0.001 0.000 0.209 300 L C 1.803 178.648 176.870 -0.042 0.000 1.083 300 L CA 1.071 55.884 54.840 -0.045 0.000 0.752 300 L CB -0.520 41.494 42.059 -0.075 0.000 0.899 300 L HN 0.356 nan 8.230 nan 0.000 0.433 301 N N -0.053 118.613 118.700 -0.055 0.000 2.467 301 N HA 0.068 4.807 4.740 -0.001 0.000 0.184 301 N C 0.880 176.372 175.510 -0.031 0.000 1.106 301 N CA 0.922 53.947 53.050 -0.042 0.000 0.892 301 N CB 0.385 38.843 38.487 -0.048 0.000 0.969 301 N HN 0.397 nan 8.380 nan 0.000 0.454 302 G N 0.000 108.783 108.800 -0.029 0.000 5.446 302 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 302 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 302 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 302 G HN 0.000 nan 8.290 nan 0.000 0.925