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 1e0v_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 0.000 177.572 177.584 -0.020 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.021 0.000 0.836 1 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 2 E N 0.247 120.431 120.200 -0.026 0.000 2.221 2 E HA 0.521 4.884 4.350 0.023 0.000 0.268 2 E C 0.608 177.192 176.600 -0.026 0.000 0.933 2 E CA 0.092 56.478 56.400 -0.023 0.000 0.809 2 E CB 1.744 31.430 29.700 -0.023 0.000 1.190 2 E HN 0.748 nan 8.360 nan 0.000 0.406 3 S N -0.745 114.947 115.700 -0.014 0.000 2.548 3 S HA 0.042 4.525 4.470 0.023 0.000 0.215 3 S C 0.808 175.424 174.600 0.026 0.000 0.976 3 S CA -0.076 58.126 58.200 0.004 0.000 0.908 3 S CB -0.162 63.040 63.200 0.004 0.000 0.781 3 S HN 0.512 nan 8.310 nan 0.000 0.519 4 T N -1.399 113.153 114.554 -0.002 0.000 2.916 4 T HA 0.649 5.012 4.350 0.023 0.000 0.292 4 T C 0.876 175.525 174.700 -0.084 0.000 1.055 4 T CA -0.975 61.126 62.100 0.001 0.000 1.009 4 T CB 1.173 70.029 68.868 -0.019 0.000 1.118 4 T HN 0.007 nan 8.240 nan 0.000 0.497 5 L N 1.054 122.177 121.223 -0.168 0.000 1.994 5 L HA 0.099 4.453 4.340 0.023 0.000 0.208 5 L C 3.003 179.822 176.870 -0.085 0.000 1.071 5 L CA 1.852 56.497 54.840 -0.325 0.000 0.745 5 L CB -1.079 40.608 42.059 -0.621 0.000 0.892 5 L HN 0.986 nan 8.230 nan 0.000 0.431 6 G N -0.397 108.423 108.800 0.033 0.000 2.421 6 G HA2 -0.255 3.719 3.960 0.023 0.000 0.216 6 G HA3 -0.255 3.719 3.960 0.023 0.000 0.216 6 G C 1.761 176.717 174.900 0.092 0.000 1.171 6 G CA 0.855 46.050 45.100 0.159 0.000 0.775 6 G HN 0.468 nan 8.290 nan 0.000 0.543 7 A N 1.022 123.861 122.820 0.033 0.000 1.933 7 A HA 0.307 4.640 4.320 0.023 0.000 0.218 7 A C 2.787 180.377 177.584 0.011 0.000 1.175 7 A CA 2.159 54.208 52.037 0.020 0.000 0.628 7 A CB -0.672 18.329 19.000 0.001 0.000 0.814 7 A HN 0.767 nan 8.150 nan 0.000 0.444 8 A N -0.125 122.686 122.820 -0.015 0.000 1.898 8 A HA 0.201 4.534 4.320 0.023 0.000 0.216 8 A C 2.484 180.069 177.584 0.001 0.000 1.181 8 A CA 1.907 53.925 52.037 -0.030 0.000 0.620 8 A CB -0.945 18.003 19.000 -0.087 0.000 0.819 8 A HN 1.013 nan 8.150 nan 0.000 0.442 9 A N -0.080 122.764 122.820 0.041 0.000 1.933 9 A HA 0.178 4.512 4.320 0.023 0.000 0.218 9 A C 2.432 180.056 177.584 0.066 0.000 1.175 9 A CA 1.893 53.981 52.037 0.084 0.000 0.628 9 A CB -0.934 18.181 19.000 0.190 0.000 0.814 9 A HN 1.088 nan 8.150 nan 0.000 0.444 10 A N -0.584 122.279 122.820 0.072 0.000 2.070 10 A HA -0.181 4.152 4.320 0.023 0.000 0.220 10 A C 1.993 179.599 177.584 0.037 0.000 1.159 10 A CA 1.500 53.574 52.037 0.062 0.000 0.656 10 A CB -0.517 18.520 19.000 0.062 0.000 0.800 10 A HN 0.692 nan 8.150 nan 0.000 0.453 11 Q N 0.024 119.838 119.800 0.023 0.000 2.226 11 Q HA -0.113 4.241 4.340 0.023 0.000 0.204 11 Q C 1.876 177.883 176.000 0.011 0.000 0.975 11 Q CA 1.607 57.417 55.803 0.012 0.000 0.866 11 Q CB -0.180 28.559 28.738 0.002 0.000 0.915 11 Q HN 0.797 nan 8.270 nan 0.000 0.440 12 S N -1.597 114.111 115.700 0.013 0.000 2.572 12 S HA 0.349 4.833 4.470 0.023 0.000 0.228 12 S C 1.146 175.754 174.600 0.014 0.000 0.963 12 S CA 0.095 58.300 58.200 0.009 0.000 0.939 12 S CB 0.818 64.018 63.200 0.001 0.000 0.804 12 S HN 0.461 nan 8.310 nan 0.000 0.480 13 G N 1.283 110.099 108.800 0.027 0.000 2.136 13 G HA2 -0.247 3.727 3.960 0.023 0.000 0.242 13 G HA3 -0.247 3.727 3.960 0.023 0.000 0.242 13 G C 0.079 175.008 174.900 0.050 0.000 0.989 13 G CA 0.059 45.182 45.100 0.039 0.000 0.682 13 G HN 0.609 nan 8.290 nan 0.000 0.522 14 R N -1.092 119.431 120.500 0.039 0.000 2.797 14 R HA 0.723 5.077 4.340 0.023 0.000 0.251 14 R C 0.049 176.401 176.300 0.087 0.000 1.107 14 R CA -0.655 55.446 56.100 0.002 0.000 1.084 14 R CB 0.856 31.116 30.300 -0.068 0.000 1.205 14 R HN 0.467 nan 8.270 nan 0.000 0.515 15 Y N -1.579 118.774 120.300 0.088 0.000 2.598 15 Y HA 0.670 5.232 4.550 0.021 0.000 0.340 15 Y C -1.196 174.808 175.900 0.174 0.000 1.038 15 Y CA -1.598 56.573 58.100 0.118 0.000 1.100 15 Y CB 1.093 39.599 38.460 0.078 0.000 1.281 15 Y HN 0.407 nan 8.280 nan 0.000 0.488 16 F N 1.587 121.754 119.950 0.362 0.000 2.553 16 F HA 0.768 5.307 4.527 0.021 0.000 0.335 16 F C 0.013 176.133 175.800 0.533 0.000 1.148 16 F CA -0.693 57.518 58.000 0.352 0.000 0.963 16 F CB 1.407 40.549 39.000 0.237 0.000 1.217 16 F HN 0.942 nan 8.300 nan 0.000 0.441 17 G N 2.032 111.036 108.800 0.339 0.000 2.788 17 G HA2 0.630 4.604 3.960 0.023 0.000 0.293 17 G HA3 0.630 4.604 3.960 0.023 0.000 0.293 17 G C -1.354 173.396 174.900 -0.250 0.000 1.305 17 G CA -0.697 44.513 45.100 0.184 0.000 1.005 17 G HN 0.595 nan 8.290 nan 0.000 0.496 18 T N -1.915 112.330 114.554 -0.515 0.000 2.816 18 T HA 0.642 5.005 4.350 0.023 0.000 0.299 18 T C -0.752 173.660 174.700 -0.480 0.000 1.230 18 T CA 0.190 61.876 62.100 -0.690 0.000 1.007 18 T CB 1.361 69.418 68.868 -1.351 0.000 1.289 18 T HN 1.222 nan 8.240 nan 0.000 0.508 19 A N 2.618 125.080 122.820 -0.596 0.000 2.309 19 A HA 0.719 5.053 4.320 0.023 0.000 0.298 19 A C -0.515 176.759 177.584 -0.517 0.000 1.165 19 A CA -0.524 51.032 52.037 -0.800 0.000 0.821 19 A CB 0.096 18.041 19.000 -1.757 0.000 1.102 19 A HN 0.654 nan 8.150 nan 0.000 0.500 20 I N 1.609 121.960 120.570 -0.365 0.000 2.433 20 I HA 0.510 4.693 4.170 0.023 0.000 0.292 20 I C 0.367 176.390 176.117 -0.157 0.000 1.001 20 I CA -0.260 60.910 61.300 -0.217 0.000 1.119 20 I CB 1.382 39.234 38.000 -0.246 0.000 1.289 20 I HN 0.721 nan 8.210 nan 0.000 0.438 21 A N 4.062 126.821 122.820 -0.102 0.000 2.288 21 A HA 0.499 4.832 4.320 0.023 0.000 0.320 21 A C 1.007 178.508 177.584 -0.139 0.000 1.217 21 A CA -0.240 51.722 52.037 -0.125 0.000 0.840 21 A CB 0.879 19.781 19.000 -0.164 0.000 1.179 21 A HN 0.828 nan 8.150 nan 0.000 0.504 22 S N 2.478 118.129 115.700 -0.082 0.000 2.383 22 S HA -0.135 4.349 4.470 0.023 0.000 0.229 22 S C 1.770 176.312 174.600 -0.096 0.000 1.030 22 S CA 1.626 59.786 58.200 -0.067 0.000 1.002 22 S CB -0.667 62.535 63.200 0.003 0.000 0.829 22 S HN 1.263 nan 8.310 nan 0.000 0.467 23 G N 1.420 110.156 108.800 -0.106 0.000 2.509 23 G HA2 -0.070 3.904 3.960 0.023 0.000 0.218 23 G HA3 -0.070 3.904 3.960 0.023 0.000 0.218 23 G C 1.558 176.343 174.900 -0.193 0.000 1.124 23 G CA 0.128 45.157 45.100 -0.119 0.000 0.776 23 G HN 0.590 nan 8.290 nan 0.000 0.547 24 R N -0.461 119.849 120.500 -0.316 0.000 2.334 24 R HA 0.330 4.683 4.340 0.023 0.000 0.216 24 R C 1.591 177.665 176.300 -0.377 0.000 0.905 24 R CA -0.284 55.505 56.100 -0.520 0.000 1.064 24 R CB 0.050 29.643 30.300 -1.178 0.000 1.046 24 R HN 0.294 nan 8.270 nan 0.000 0.508 25 L N 1.032 122.125 121.223 -0.218 0.000 2.622 25 L HA -0.025 4.328 4.340 0.023 0.000 0.233 25 L C 1.560 178.399 176.870 -0.051 0.000 1.156 25 L CA 0.820 55.575 54.840 -0.142 0.000 0.866 25 L CB -0.082 41.873 42.059 -0.173 0.000 0.980 25 L HN 0.193 nan 8.230 nan 0.000 0.448 26 S N -3.261 112.404 115.700 -0.058 0.000 2.556 26 S HA 0.023 4.507 4.470 0.023 0.000 0.216 26 S C 0.525 175.114 174.600 -0.018 0.000 0.970 26 S CA -0.513 57.675 58.200 -0.020 0.000 0.912 26 S CB -0.066 63.119 63.200 -0.025 0.000 0.790 26 S HN 0.225 nan 8.310 nan 0.000 0.504 27 D N 1.805 122.185 120.400 -0.034 0.000 2.380 27 D HA 0.375 5.029 4.640 0.023 0.000 0.230 27 D C 0.556 176.891 176.300 0.058 0.000 1.154 27 D CA -0.116 53.878 54.000 -0.011 0.000 0.859 27 D CB 1.422 42.178 40.800 -0.073 0.000 1.045 27 D HN 0.083 nan 8.370 nan 0.000 0.495 28 S N 2.032 117.760 115.700 0.047 0.000 2.399 28 S HA -0.129 4.354 4.470 0.023 0.000 0.231 28 S C 1.833 176.467 174.600 0.056 0.000 1.022 28 S CA 1.151 59.386 58.200 0.058 0.000 0.983 28 S CB 0.062 63.284 63.200 0.038 0.000 0.803 28 S HN 0.596 nan 8.310 nan 0.000 0.480 29 T N 0.751 115.333 114.554 0.047 0.000 2.777 29 T HA -0.091 4.272 4.350 0.023 0.000 0.266 29 T C 1.532 176.253 174.700 0.035 0.000 1.040 29 T CA 1.282 63.398 62.100 0.026 0.000 1.141 29 T CB -0.419 68.460 68.868 0.019 0.000 0.868 29 T HN 0.513 nan 8.240 nan 0.000 0.444 30 Y N 2.441 122.696 120.300 -0.074 0.000 2.114 30 Y HA -0.219 4.343 4.550 0.020 0.000 0.284 30 Y C 2.848 178.706 175.900 -0.070 0.000 1.143 30 Y CA 2.008 60.047 58.100 -0.102 0.000 1.135 30 Y CB -0.776 37.609 38.460 -0.126 0.000 0.980 30 Y HN 0.322 nan 8.280 nan 0.000 0.499 31 T N -2.278 112.340 114.554 0.105 0.000 2.821 31 T HA -0.182 4.181 4.350 0.023 0.000 0.267 31 T C 2.076 176.894 174.700 0.196 0.000 1.046 31 T CA 1.568 63.758 62.100 0.151 0.000 1.139 31 T CB -1.068 67.957 68.868 0.261 0.000 0.871 31 T HN 0.478 nan 8.240 nan 0.000 0.454 32 S N 1.713 117.465 115.700 0.087 0.000 2.371 32 S HA 0.071 4.554 4.470 0.023 0.000 0.224 32 S C 2.133 176.719 174.600 -0.023 0.000 1.029 32 S CA 0.680 58.906 58.200 0.043 0.000 0.978 32 S CB -0.832 62.377 63.200 0.016 0.000 0.833 32 S HN 0.553 nan 8.310 nan 0.000 0.466 33 I N 2.320 122.826 120.570 -0.107 0.000 2.252 33 I HA -0.075 4.108 4.170 0.023 0.000 0.245 33 I C 3.084 179.083 176.117 -0.198 0.000 1.102 33 I CA 1.072 62.228 61.300 -0.240 0.000 1.385 33 I CB -0.638 37.094 38.000 -0.446 0.000 1.064 33 I HN 0.419 nan 8.210 nan 0.000 0.414 34 A N 0.983 123.736 122.820 -0.111 0.000 1.933 34 A HA -0.106 4.227 4.320 0.023 0.000 0.218 34 A C 2.428 180.201 177.584 0.316 0.000 1.175 34 A CA 1.835 53.962 52.037 0.151 0.000 0.628 34 A CB -1.369 17.558 19.000 -0.121 0.000 0.814 34 A HN 0.456 nan 8.150 nan 0.000 0.444 35 G N -0.589 108.375 108.800 0.274 0.000 2.418 35 G HA2 -0.247 3.726 3.960 0.023 0.000 0.217 35 G HA3 -0.247 3.726 3.960 0.023 0.000 0.217 35 G C 1.750 176.657 174.900 0.012 0.000 1.158 35 G CA 1.035 46.204 45.100 0.115 0.000 0.771 35 G HN 0.572 nan 8.290 nan 0.000 0.545 36 R N 0.149 120.637 120.500 -0.021 0.000 2.075 36 R HA -0.018 4.336 4.340 0.023 0.000 0.232 36 R C 2.193 178.440 176.300 -0.087 0.000 1.126 36 R CA 1.390 57.456 56.100 -0.058 0.000 0.963 36 R CB -0.087 30.170 30.300 -0.073 0.000 0.858 36 R HN 0.222 nan 8.270 nan 0.000 0.435 37 E N -0.531 119.554 120.200 -0.190 0.000 2.250 37 E HA 0.022 4.385 4.350 0.023 0.000 0.192 37 E C -0.258 176.080 176.600 -0.438 0.000 0.986 37 E CA 0.467 56.638 56.400 -0.381 0.000 0.849 37 E CB 0.281 29.569 29.700 -0.687 0.000 0.797 37 E HN 0.134 nan 8.360 nan 0.000 0.482 38 F N 1.624 121.658 119.950 0.140 0.000 2.522 38 F HA 0.228 4.767 4.527 0.019 0.000 0.324 38 F C 1.057 176.928 175.800 0.118 0.000 1.077 38 F CA -1.155 56.956 58.000 0.184 0.000 0.944 38 F CB 0.975 40.084 39.000 0.182 0.000 1.175 38 F HN -0.174 nan 8.300 nan 0.000 0.468 39 N N 1.002 119.901 118.700 0.332 0.000 2.200 39 N HA 0.283 5.037 4.740 0.023 0.000 0.224 39 N C -0.662 174.911 175.510 0.106 0.000 1.179 39 N CA -0.036 53.118 53.050 0.173 0.000 0.877 39 N CB 0.701 39.274 38.487 0.144 0.000 1.072 39 N HN 0.587 nan 8.380 nan 0.000 0.519 40 M N 1.203 120.876 119.600 0.120 0.000 2.378 40 M HA 0.502 4.996 4.480 0.023 0.000 0.289 40 M C -1.908 174.360 176.300 -0.053 0.000 1.136 40 M CA -1.044 54.211 55.300 -0.074 0.000 0.917 40 M CB 2.320 34.728 32.600 -0.319 0.000 1.669 40 M HN 0.021 nan 8.290 nan 0.000 0.461 41 V N 1.344 121.202 119.914 -0.092 0.000 2.680 41 V HA 0.960 5.094 4.120 0.023 0.000 0.309 41 V C -0.989 175.032 176.094 -0.121 0.000 1.052 41 V CA -0.102 62.151 62.300 -0.078 0.000 0.908 41 V CB 2.068 33.906 31.823 0.024 0.000 1.001 41 V HN 0.878 nan 8.190 nan 0.000 0.431 42 T N 4.225 118.695 114.554 -0.140 0.000 2.824 42 T HA 0.776 5.140 4.350 0.023 0.000 0.282 42 T C 0.100 174.726 174.700 -0.125 0.000 0.993 42 T CA 0.113 62.150 62.100 -0.105 0.000 0.967 42 T CB 1.465 70.321 68.868 -0.021 0.000 0.960 42 T HN 1.433 nan 8.240 nan 0.000 0.441 43 A N 2.024 124.827 122.820 -0.028 0.000 2.450 43 A HA 0.274 4.607 4.320 0.023 0.000 0.255 43 A C 1.376 178.976 177.584 0.027 0.000 1.096 43 A CA -0.330 51.709 52.037 0.004 0.000 0.778 43 A CB 0.054 19.107 19.000 0.087 0.000 1.031 43 A HN 1.055 nan 8.150 nan 0.000 0.494 44 E N 1.793 121.942 120.200 -0.084 0.000 2.077 44 E HA -0.170 4.193 4.350 0.023 0.000 0.193 44 E C 0.668 177.428 176.600 0.265 0.000 0.989 44 E CA 1.646 58.022 56.400 -0.039 0.000 0.800 44 E CB 0.081 29.674 29.700 -0.180 0.000 0.746 44 E HN 0.807 nan 8.360 nan 0.000 0.452 45 N N -1.134 117.688 118.700 0.204 0.000 2.104 45 N HA -0.004 4.750 4.740 0.023 0.000 0.227 45 N C 0.694 176.337 175.510 0.222 0.000 1.321 45 N CA 0.149 53.347 53.050 0.248 0.000 0.877 45 N CB 0.550 39.141 38.487 0.174 0.000 1.117 45 N HN -0.005 nan 8.380 nan 0.000 0.486 46 E N 0.628 120.942 120.200 0.190 0.000 2.347 46 E HA 0.122 4.485 4.350 0.023 0.000 0.196 46 E C 1.181 177.938 176.600 0.261 0.000 1.008 46 E CA 0.840 57.358 56.400 0.196 0.000 0.852 46 E CB 0.052 29.855 29.700 0.172 0.000 0.783 46 E HN 0.300 nan 8.360 nan 0.000 0.505 47 M N 0.040 119.815 119.600 0.292 0.000 2.404 47 M HA 0.151 4.644 4.480 0.023 0.000 0.271 47 M C -0.062 176.467 176.300 0.382 0.000 1.128 47 M CA -0.036 55.488 55.300 0.373 0.000 0.982 47 M CB 0.517 33.318 32.600 0.335 0.000 1.445 47 M HN -0.154 nan 8.290 nan 0.000 0.495 48 K N 0.409 120.996 120.400 0.312 0.000 2.118 48 K HA 0.263 4.596 4.320 0.023 0.000 0.240 48 K C 1.053 177.806 176.600 0.256 0.000 1.035 48 K CA -0.277 56.178 56.287 0.280 0.000 0.899 48 K CB 1.202 33.872 32.500 0.283 0.000 1.085 48 K HN 0.058 nan 8.250 nan 0.000 0.498 49 I N 1.239 121.895 120.570 0.143 0.000 2.179 49 I HA -0.309 3.875 4.170 0.023 0.000 0.242 49 I C 1.990 178.095 176.117 -0.020 0.000 1.088 49 I CA 1.391 62.654 61.300 -0.062 0.000 1.357 49 I CB -0.482 37.300 38.000 -0.362 0.000 1.051 49 I HN 0.729 nan 8.210 nan 0.000 0.409 50 D N 1.860 122.239 120.400 -0.035 0.000 2.117 50 D HA -0.183 4.471 4.640 0.023 0.000 0.197 50 D C 2.043 178.369 176.300 0.043 0.000 0.987 50 D CA 1.617 55.601 54.000 -0.027 0.000 0.829 50 D CB -0.453 40.310 40.800 -0.061 0.000 0.961 50 D HN 0.342 nan 8.370 nan 0.000 0.460 51 A N 0.521 123.391 122.820 0.083 0.000 1.929 51 A HA -0.070 4.264 4.320 0.023 0.000 0.216 51 A C 2.383 180.021 177.584 0.089 0.000 1.176 51 A CA 2.427 54.520 52.037 0.094 0.000 0.628 51 A CB -0.958 18.122 19.000 0.133 0.000 0.816 51 A HN 0.474 nan 8.150 nan 0.000 0.444 52 T N -3.193 111.451 114.554 0.150 0.000 3.035 52 T HA 0.122 4.485 4.350 0.023 0.000 0.259 52 T C 0.695 175.401 174.700 0.010 0.000 1.078 52 T CA 0.998 63.157 62.100 0.100 0.000 1.132 52 T CB 0.044 69.111 68.868 0.331 0.000 0.900 52 T HN 0.449 nan 8.240 nan 0.000 0.480 53 E N 1.813 122.056 120.200 0.072 0.000 3.386 53 E HA 0.249 4.613 4.350 0.023 0.000 0.236 53 E C -2.199 174.474 176.600 0.121 0.000 1.227 53 E CA -2.139 54.196 56.400 -0.108 0.000 0.970 53 E CB 1.495 31.171 29.700 -0.040 0.000 1.343 53 E HN 0.119 nan 8.360 nan 0.000 0.397 54 P HA -0.114 nan 4.420 nan 0.000 0.220 54 P C -0.107 177.305 177.300 0.187 0.000 1.148 54 P CA 0.912 64.081 63.100 0.115 0.000 0.803 54 P CB 0.399 32.111 31.700 0.020 0.000 0.782 55 Q N -0.636 119.108 119.800 -0.093 0.000 2.372 55 Q HA 0.292 4.645 4.340 0.023 0.000 0.273 55 Q C -0.265 175.150 176.000 -0.975 0.000 1.078 55 Q CA -0.950 54.590 55.803 -0.437 0.000 0.806 55 Q CB 2.470 31.039 28.738 -0.282 0.000 1.332 55 Q HN 0.009 nan 8.270 nan 0.000 0.435 56 R N 0.026 119.477 120.500 -1.748 0.000 2.486 56 R HA 0.139 4.493 4.340 0.023 0.000 0.303 56 R C 0.909 176.730 176.300 -0.798 0.000 0.958 56 R CA 1.800 56.886 56.100 -1.690 0.000 1.077 56 R CB -0.248 29.175 30.300 -1.461 0.000 0.921 56 R HN 0.951 nan 8.270 nan 0.000 0.406 57 G N 3.134 111.541 108.800 -0.655 0.000 2.179 57 G HA2 -0.311 3.663 3.960 0.023 0.000 0.260 57 G HA3 -0.311 3.663 3.960 0.023 0.000 0.260 57 G C -0.102 174.622 174.900 -0.294 0.000 0.977 57 G CA 0.303 45.197 45.100 -0.344 0.000 0.641 57 G HN 0.635 nan 8.290 nan 0.000 0.533 58 Q N 0.139 119.671 119.800 -0.446 0.000 2.560 58 Q HA 0.555 4.909 4.340 0.023 0.000 0.238 58 Q C -0.492 175.303 176.000 -0.343 0.000 1.079 58 Q CA -0.578 55.064 55.803 -0.269 0.000 0.866 58 Q CB 0.494 29.100 28.738 -0.219 0.000 1.153 58 Q HN 0.342 nan 8.270 nan 0.000 0.530 59 F N 1.527 121.363 119.950 -0.189 0.000 2.459 59 F HA 0.166 4.707 4.527 0.022 0.000 0.346 59 F C 0.981 176.521 175.800 -0.434 0.000 1.128 59 F CA -0.114 57.654 58.000 -0.388 0.000 1.268 59 F CB 0.620 39.307 39.000 -0.522 0.000 1.161 59 F HN 0.347 nan 8.300 nan 0.000 0.583 60 N N 2.580 121.041 118.700 -0.398 0.000 2.577 60 N HA 0.207 4.961 4.740 0.023 0.000 0.275 60 N C -0.881 174.434 175.510 -0.325 0.000 1.091 60 N CA -0.388 52.509 53.050 -0.255 0.000 0.843 60 N CB 0.294 38.717 38.487 -0.106 0.000 1.295 60 N HN 0.362 nan 8.380 nan 0.000 0.530 61 F N 0.953 120.908 119.950 0.008 0.000 2.641 61 F HA 0.136 4.677 4.527 0.022 0.000 0.302 61 F C 2.269 178.128 175.800 0.098 0.000 1.098 61 F CA -0.182 57.818 58.000 0.001 0.000 1.318 61 F CB 0.044 38.837 39.000 -0.345 0.000 1.035 61 F HN 0.452 nan 8.300 nan 0.000 0.551 62 S N 0.088 115.909 115.700 0.201 0.000 2.359 62 S HA -0.265 4.218 4.470 0.023 0.000 0.222 62 S C 2.354 177.069 174.600 0.192 0.000 1.038 62 S CA 1.815 60.123 58.200 0.180 0.000 1.051 62 S CB -1.112 62.157 63.200 0.116 0.000 0.944 62 S HN 0.414 nan 8.310 nan 0.000 0.433 63 S N 2.643 118.444 115.700 0.169 0.000 2.387 63 S HA 0.213 4.697 4.470 0.023 0.000 0.226 63 S C 2.142 176.870 174.600 0.213 0.000 1.026 63 S CA 0.805 59.100 58.200 0.157 0.000 0.972 63 S CB -1.005 62.264 63.200 0.116 0.000 0.814 63 S HN 0.858 nan 8.310 nan 0.000 0.477 64 A N 2.336 125.329 122.820 0.288 0.000 1.902 64 A HA -0.096 4.238 4.320 0.023 0.000 0.217 64 A C 1.955 179.796 177.584 0.428 0.000 1.181 64 A CA 1.716 53.974 52.037 0.369 0.000 0.623 64 A CB -0.923 18.400 19.000 0.538 0.000 0.818 64 A HN 0.500 nan 8.150 nan 0.000 0.443 65 D N -0.919 119.756 120.400 0.458 0.000 2.178 65 D HA -0.108 4.545 4.640 0.023 0.000 0.202 65 D C 2.036 178.557 176.300 0.368 0.000 0.974 65 D CA 0.949 55.226 54.000 0.461 0.000 0.841 65 D CB -0.288 40.747 40.800 0.392 0.000 0.953 65 D HN 0.477 nan 8.370 nan 0.000 0.478 66 R N 0.381 121.047 120.500 0.277 0.000 2.081 66 R HA -0.104 4.250 4.340 0.023 0.000 0.235 66 R C 2.100 178.544 176.300 0.239 0.000 1.131 66 R CA 0.908 57.142 56.100 0.223 0.000 0.960 66 R CB -0.098 30.298 30.300 0.160 0.000 0.856 66 R HN 0.019 nan 8.270 nan 0.000 0.436 67 V N -0.092 119.956 119.914 0.223 0.000 2.307 67 V HA -0.242 3.891 4.120 0.023 0.000 0.245 67 V C 1.892 178.135 176.094 0.249 0.000 1.045 67 V CA 1.791 64.209 62.300 0.196 0.000 1.024 67 V CB -0.727 31.171 31.823 0.125 0.000 0.651 67 V HN 0.385 nan 8.190 nan 0.000 0.449 68 Y N 2.016 122.411 120.300 0.158 0.000 2.097 68 Y HA -0.265 4.299 4.550 0.022 0.000 0.282 68 Y C 2.567 178.551 175.900 0.140 0.000 1.152 68 Y CA 2.173 60.345 58.100 0.119 0.000 1.136 68 Y CB -0.442 38.119 38.460 0.168 0.000 0.975 68 Y HN 0.262 nan 8.280 nan 0.000 0.498 69 N N -0.403 118.399 118.700 0.171 0.000 2.104 69 N HA -0.243 4.510 4.740 0.023 0.000 0.190 69 N C 1.595 177.109 175.510 0.008 0.000 1.024 69 N CA 1.610 54.694 53.050 0.056 0.000 0.853 69 N CB -1.119 37.480 38.487 0.188 0.000 1.008 69 N HN 0.656 nan 8.380 nan 0.000 0.424 70 W N 2.010 123.282 121.300 -0.045 0.000 2.355 70 W HA -0.115 4.560 4.660 0.025 0.000 0.309 70 W C 2.399 178.857 176.519 -0.102 0.000 1.206 70 W CA 2.371 59.688 57.345 -0.047 0.000 1.284 70 W CB -0.415 29.041 29.460 -0.007 0.000 1.145 70 W HN 0.084 nan 8.180 nan 0.000 0.502 71 A N -0.140 122.733 122.820 0.088 0.000 1.865 71 A HA -0.236 4.098 4.320 0.023 0.000 0.217 71 A C 2.001 179.381 177.584 -0.340 0.000 1.191 71 A CA 2.725 54.684 52.037 -0.130 0.000 0.623 71 A CB -1.344 17.612 19.000 -0.073 0.000 0.826 71 A HN 0.197 nan 8.150 nan 0.000 0.444 72 V N -0.126 119.542 119.914 -0.410 0.000 2.407 72 V HA -0.313 3.821 4.120 0.023 0.000 0.248 72 V C 2.591 178.515 176.094 -0.283 0.000 1.055 72 V CA 2.240 64.324 62.300 -0.360 0.000 1.049 72 V CB -0.991 30.571 31.823 -0.435 0.000 0.662 72 V HN 0.645 nan 8.190 nan 0.000 0.455 73 Q N 0.013 119.635 119.800 -0.296 0.000 2.226 73 Q HA -0.118 4.236 4.340 0.023 0.000 0.204 73 Q C 1.470 177.259 176.000 -0.351 0.000 0.975 73 Q CA 1.147 56.787 55.803 -0.271 0.000 0.866 73 Q CB -0.136 28.454 28.738 -0.247 0.000 0.915 73 Q HN 0.633 nan 8.270 nan 0.000 0.440 74 N N -0.763 117.627 118.700 -0.516 0.000 2.251 74 N HA 0.080 4.834 4.740 0.023 0.000 0.217 74 N C 0.157 175.469 175.510 -0.330 0.000 1.124 74 N CA 0.688 53.422 53.050 -0.526 0.000 0.843 74 N CB 1.338 39.238 38.487 -0.979 0.000 1.024 74 N HN 0.316 nan 8.380 nan 0.000 0.501 75 G N 1.317 109.968 108.800 -0.248 0.000 2.176 75 G HA2 -0.296 3.678 3.960 0.023 0.000 0.252 75 G HA3 -0.296 3.678 3.960 0.023 0.000 0.252 75 G C -0.081 174.743 174.900 -0.127 0.000 1.024 75 G CA 0.446 45.451 45.100 -0.159 0.000 0.755 75 G HN 0.271 nan 8.290 nan 0.000 0.507 76 K N -0.099 120.207 120.400 -0.156 0.000 2.166 76 K HA 0.667 5.000 4.320 0.023 0.000 0.245 76 K C 0.678 177.205 176.600 -0.121 0.000 0.967 76 K CA -0.612 55.614 56.287 -0.100 0.000 0.863 76 K CB 1.310 33.771 32.500 -0.064 0.000 1.107 76 K HN 0.353 nan 8.250 nan 0.000 0.436 77 Q N 0.207 119.943 119.800 -0.107 0.000 2.237 77 Q HA 0.547 4.901 4.340 0.023 0.000 0.219 77 Q C -0.792 175.117 176.000 -0.151 0.000 0.999 77 Q CA -0.968 54.761 55.803 -0.124 0.000 0.959 77 Q CB 1.434 30.096 28.738 -0.127 0.000 1.173 77 Q HN 0.198 nan 8.270 nan 0.000 0.527 78 V N 1.084 120.908 119.914 -0.150 0.000 2.638 78 V HA 0.378 4.512 4.120 0.023 0.000 0.306 78 V C -0.797 175.142 176.094 -0.259 0.000 1.052 78 V CA -0.804 61.394 62.300 -0.170 0.000 0.885 78 V CB 1.906 33.677 31.823 -0.086 0.000 0.999 78 V HN 0.640 nan 8.190 nan 0.000 0.424 79 R N 2.646 122.985 120.500 -0.268 0.000 2.229 79 R HA 0.565 4.919 4.340 0.023 0.000 0.328 79 R C 0.422 176.484 176.300 -0.396 0.000 1.009 79 R CA -0.397 55.525 56.100 -0.296 0.000 0.864 79 R CB 1.590 31.784 30.300 -0.176 0.000 1.085 79 R HN 0.885 nan 8.270 nan 0.000 0.453 80 G N 1.494 109.827 108.800 -0.778 0.000 2.390 80 G HA2 0.188 4.161 3.960 0.023 0.000 0.270 80 G HA3 0.188 4.161 3.960 0.023 0.000 0.270 80 G C -0.948 173.806 174.900 -0.244 0.000 1.211 80 G CA -0.024 44.371 45.100 -1.176 0.000 0.842 80 G HN 0.693 nan 8.290 nan 0.000 0.519 81 H N -0.225 118.820 119.070 -0.041 0.000 3.017 81 H HA 0.594 5.164 4.556 0.023 0.000 0.340 81 H C -0.882 174.594 175.328 0.245 0.000 1.014 81 H CA -0.334 55.794 56.048 0.134 0.000 1.341 81 H CB 2.144 31.949 29.762 0.070 0.000 1.739 81 H HN 0.665 nan 8.280 nan 0.000 0.506 82 T N 4.652 119.157 114.554 -0.081 0.000 2.894 82 T HA 0.280 4.643 4.350 0.023 0.000 0.309 82 T C 0.397 175.173 174.700 0.126 0.000 1.208 82 T CA -0.691 61.336 62.100 -0.121 0.000 1.016 82 T CB 1.155 69.597 68.868 -0.710 0.000 1.192 82 T HN 0.600 nan 8.240 nan 0.000 0.491 83 L N 2.078 123.379 121.223 0.130 0.000 2.375 83 L HA 0.555 4.908 4.340 0.023 0.000 0.215 83 L C 1.089 178.074 176.870 0.192 0.000 1.108 83 L CA 0.181 55.110 54.840 0.148 0.000 0.830 83 L CB 0.068 42.086 42.059 -0.069 0.000 0.959 83 L HN 0.708 nan 8.230 nan 0.000 0.457 84 A N -0.845 122.076 122.820 0.169 0.000 2.414 84 A HA 0.558 4.892 4.320 0.023 0.000 0.286 84 A C -2.109 175.705 177.584 0.384 0.000 1.073 84 A CA -0.224 51.968 52.037 0.258 0.000 0.727 84 A CB 1.062 20.264 19.000 0.337 0.000 1.215 84 A HN 0.129 nan 8.150 nan 0.000 0.430 85 W N 3.922 125.251 121.300 0.049 0.000 3.363 85 W HA 0.382 5.054 4.660 0.020 0.000 0.306 85 W C 0.656 177.130 176.519 -0.076 0.000 1.253 85 W CA -0.826 56.538 57.345 0.032 0.000 1.195 85 W CB 0.854 30.267 29.460 -0.077 0.000 1.366 85 W HN 0.839 nan 8.180 nan 0.000 0.551 86 H N 0.917 119.965 119.070 -0.037 0.000 2.462 86 H HA 0.095 4.664 4.556 0.022 0.000 0.292 86 H C 0.269 175.287 175.328 -0.516 0.000 1.049 86 H CA 1.154 57.039 56.048 -0.272 0.000 1.334 86 H CB -0.125 29.542 29.762 -0.158 0.000 1.404 86 H HN 0.095 nan 8.280 nan 0.000 0.544 87 S N -0.153 114.453 115.700 -1.823 0.000 2.585 87 S HA 0.400 4.884 4.470 0.023 0.000 0.277 87 S C 0.626 174.490 174.600 -1.227 0.000 1.241 87 S CA 0.901 58.132 58.200 -1.615 0.000 1.041 87 S CB 0.685 62.605 63.200 -2.134 0.000 0.987 87 S HN 0.853 nan 8.310 nan 0.000 0.512 88 Q N 0.825 120.192 119.800 -0.722 0.000 2.503 88 Q HA -0.203 4.150 4.340 0.023 0.000 0.267 88 Q C -0.094 175.704 176.000 -0.338 0.000 1.030 88 Q CA 1.983 57.526 55.803 -0.434 0.000 1.041 88 Q CB -2.862 25.671 28.738 -0.341 0.000 1.406 88 Q HN 0.868 nan 8.270 nan 0.000 0.524 89 Q N 1.100 120.673 119.800 -0.380 0.000 2.327 89 Q HA 0.457 4.811 4.340 0.023 0.000 0.254 89 Q C -1.888 173.884 176.000 -0.381 0.000 0.952 89 Q CA -1.457 54.111 55.803 -0.392 0.000 0.884 89 Q CB 0.950 29.433 28.738 -0.425 0.000 1.224 89 Q HN 0.589 nan 8.270 nan 0.000 0.422 90 P HA -0.072 nan 4.420 nan 0.000 0.269 90 P C 0.373 177.389 177.300 -0.473 0.000 1.215 90 P CA 0.155 63.009 63.100 -0.411 0.000 0.780 90 P CB 0.578 32.022 31.700 -0.426 0.000 0.898 91 G N 2.256 110.910 108.800 -0.242 0.000 2.469 91 G HA2 -0.250 3.724 3.960 0.023 0.000 0.220 91 G HA3 -0.250 3.724 3.960 0.023 0.000 0.220 91 G C 1.356 176.160 174.900 -0.161 0.000 1.136 91 G CA 0.417 45.416 45.100 -0.169 0.000 0.759 91 G HN 0.758 nan 8.290 nan 0.000 0.562 92 W N 0.020 121.267 121.300 -0.088 0.000 2.374 92 W HA 0.009 4.683 4.660 0.023 0.000 0.288 92 W C 2.050 178.516 176.519 -0.088 0.000 1.218 92 W CA 1.047 58.342 57.345 -0.084 0.000 1.245 92 W CB -0.789 28.618 29.460 -0.087 0.000 1.126 92 W HN 0.293 nan 8.180 nan 0.000 0.545 93 M N 1.404 120.379 119.600 -1.042 0.000 2.288 93 M HA -0.117 4.376 4.480 0.023 0.000 0.266 93 M C 2.345 178.387 176.300 -0.431 0.000 1.072 93 M CA 1.506 56.268 55.300 -0.896 0.000 1.132 93 M CB -0.221 31.584 32.600 -1.324 0.000 1.386 93 M HN -0.012 nan 8.290 nan 0.000 0.432 94 Q N -0.496 119.079 119.800 -0.374 0.000 2.226 94 Q HA -0.101 4.252 4.340 0.023 0.000 0.204 94 Q C 1.754 177.663 176.000 -0.152 0.000 0.975 94 Q CA 1.671 57.329 55.803 -0.241 0.000 0.866 94 Q CB -0.018 28.593 28.738 -0.211 0.000 0.915 94 Q HN 0.494 nan 8.270 nan 0.000 0.440 95 S N 0.318 115.953 115.700 -0.108 0.000 2.522 95 S HA 0.060 4.544 4.470 0.023 0.000 0.227 95 S C 0.678 175.257 174.600 -0.035 0.000 0.986 95 S CA 0.308 58.478 58.200 -0.050 0.000 0.929 95 S CB 0.087 63.285 63.200 -0.003 0.000 0.769 95 S HN 0.211 nan 8.310 nan 0.000 0.529 96 L N 1.986 123.181 121.223 -0.047 0.000 2.357 96 L HA 0.503 4.857 4.340 0.023 0.000 0.273 96 L C 0.348 177.186 176.870 -0.054 0.000 1.080 96 L CA -0.487 54.340 54.840 -0.023 0.000 0.803 96 L CB 1.323 43.390 42.059 0.013 0.000 1.174 96 L HN 0.144 nan 8.230 nan 0.000 0.443 97 S N 0.329 116.008 115.700 -0.035 0.000 2.651 97 S HA 0.851 5.335 4.470 0.023 0.000 0.279 97 S C 0.105 174.690 174.600 -0.025 0.000 1.148 97 S CA -0.169 58.003 58.200 -0.046 0.000 0.837 97 S CB 1.639 64.813 63.200 -0.043 0.000 1.138 97 S HN 1.115 nan 8.310 nan 0.000 0.478 98 G N 1.988 110.772 108.800 -0.028 0.000 2.634 98 G HA2 -0.332 3.642 3.960 0.023 0.000 0.309 98 G HA3 -0.332 3.642 3.960 0.023 0.000 0.309 98 G C 1.061 175.966 174.900 0.008 0.000 1.265 98 G CA 0.730 45.825 45.100 -0.007 0.000 0.998 98 G HN 1.548 nan 8.290 nan 0.000 0.551 99 S N 0.551 116.262 115.700 0.017 0.000 2.399 99 S HA 0.049 4.532 4.470 0.023 0.000 0.231 99 S C 2.774 177.394 174.600 0.033 0.000 1.022 99 S CA 2.136 60.352 58.200 0.028 0.000 0.983 99 S CB -0.563 62.653 63.200 0.026 0.000 0.803 99 S HN 1.470 nan 8.310 nan 0.000 0.480 100 A N 1.253 124.090 122.820 0.029 0.000 1.898 100 A HA 0.005 4.339 4.320 0.023 0.000 0.216 100 A C 2.098 179.715 177.584 0.054 0.000 1.181 100 A CA 1.197 53.259 52.037 0.040 0.000 0.620 100 A CB -0.614 18.407 19.000 0.036 0.000 0.819 100 A HN 0.427 nan 8.150 nan 0.000 0.442 101 L N -0.535 120.706 121.223 0.030 0.000 2.056 101 L HA -0.086 4.267 4.340 0.023 0.000 0.207 101 L C 2.378 179.271 176.870 0.038 0.000 1.078 101 L CA 1.628 56.477 54.840 0.017 0.000 0.749 101 L CB -0.490 41.544 42.059 -0.042 0.000 0.901 101 L HN 0.203 nan 8.230 nan 0.000 0.433 102 R N -0.401 120.126 120.500 0.044 0.000 2.083 102 R HA -0.207 4.146 4.340 0.023 0.000 0.237 102 R C 2.280 178.631 176.300 0.084 0.000 1.137 102 R CA 1.728 57.870 56.100 0.070 0.000 0.951 102 R CB -0.764 29.578 30.300 0.069 0.000 0.851 102 R HN 0.486 nan 8.270 nan 0.000 0.434 103 Q N 0.321 120.167 119.800 0.076 0.000 2.079 103 Q HA -0.018 4.335 4.340 0.023 0.000 0.200 103 Q C 1.852 177.921 176.000 0.115 0.000 0.974 103 Q CA 2.021 57.873 55.803 0.083 0.000 0.840 103 Q CB -0.300 28.478 28.738 0.066 0.000 0.898 103 Q HN 0.319 nan 8.270 nan 0.000 0.430 104 A N 0.235 123.139 122.820 0.140 0.000 1.930 104 A HA -0.152 4.182 4.320 0.023 0.000 0.217 104 A C 2.127 179.848 177.584 0.229 0.000 1.175 104 A CA 1.549 53.718 52.037 0.221 0.000 0.627 104 A CB -0.670 18.519 19.000 0.315 0.000 0.815 104 A HN 0.599 nan 8.150 nan 0.000 0.443 105 M N -0.520 119.175 119.600 0.157 0.000 2.086 105 M HA -0.107 4.387 4.480 0.023 0.000 0.261 105 M C 1.943 178.351 176.300 0.180 0.000 1.067 105 M CA 1.833 57.229 55.300 0.160 0.000 1.116 105 M CB -0.301 32.377 32.600 0.130 0.000 1.348 105 M HN 0.416 nan 8.290 nan 0.000 0.407 106 I N 0.630 121.284 120.570 0.140 0.000 2.179 106 I HA -0.332 3.851 4.170 0.023 0.000 0.242 106 I C 1.800 177.987 176.117 0.116 0.000 1.088 106 I CA 1.386 62.749 61.300 0.105 0.000 1.357 106 I CB -0.661 37.387 38.000 0.081 0.000 1.051 106 I HN 0.297 nan 8.210 nan 0.000 0.409 107 D N -0.466 120.026 120.400 0.153 0.000 2.144 107 D HA -0.241 4.413 4.640 0.023 0.000 0.199 107 D C 1.994 178.453 176.300 0.265 0.000 0.984 107 D CA 1.451 55.557 54.000 0.178 0.000 0.834 107 D CB -0.413 40.499 40.800 0.186 0.000 0.955 107 D HN 0.442 nan 8.370 nan 0.000 0.465 108 H N 0.327 119.539 119.070 0.237 0.000 2.357 108 H HA 0.015 4.585 4.556 0.022 0.000 0.301 108 H C 2.134 177.575 175.328 0.189 0.000 1.082 108 H CA 1.208 57.442 56.048 0.311 0.000 1.342 108 H CB -0.253 29.662 29.762 0.255 0.000 1.389 108 H HN 0.053 nan 8.280 nan 0.000 0.511 109 I N 0.177 120.786 120.570 0.065 0.000 2.179 109 I HA -0.310 3.874 4.170 0.023 0.000 0.242 109 I C 2.084 178.098 176.117 -0.170 0.000 1.088 109 I CA 1.803 63.037 61.300 -0.111 0.000 1.357 109 I CB -0.407 37.549 38.000 -0.074 0.000 1.051 109 I HN 0.413 nan 8.210 nan 0.000 0.409 110 N N 0.405 119.058 118.700 -0.079 0.000 2.104 110 N HA -0.155 4.598 4.740 0.023 0.000 0.190 110 N C 1.953 177.371 175.510 -0.152 0.000 1.024 110 N CA 1.244 54.238 53.050 -0.093 0.000 0.853 110 N CB -0.316 38.151 38.487 -0.033 0.000 1.008 110 N HN 0.419 nan 8.380 nan 0.000 0.424 111 G N 0.481 109.172 108.800 -0.182 0.000 2.402 111 G HA2 -0.152 3.821 3.960 0.023 0.000 0.216 111 G HA3 -0.152 3.821 3.960 0.023 0.000 0.216 111 G C 1.579 176.206 174.900 -0.455 0.000 1.162 111 G CA 0.460 45.277 45.100 -0.471 0.000 0.777 111 G HN 0.109 nan 8.290 nan 0.000 0.539 112 V N 0.979 120.714 119.914 -0.298 0.000 2.379 112 V HA -0.117 4.016 4.120 0.023 0.000 0.245 112 V C 2.875 178.931 176.094 -0.064 0.000 1.044 112 V CA 1.813 64.082 62.300 -0.052 0.000 1.036 112 V CB -0.365 31.438 31.823 -0.034 0.000 0.664 112 V HN 0.338 nan 8.190 nan 0.000 0.453 113 M N -0.192 119.269 119.600 -0.230 0.000 2.159 113 M HA -0.124 4.370 4.480 0.023 0.000 0.263 113 M C 2.346 178.603 176.300 -0.073 0.000 1.063 113 M CA 1.896 57.093 55.300 -0.173 0.000 1.110 113 M CB -0.521 31.888 32.600 -0.318 0.000 1.374 113 M HN 0.411 nan 8.290 nan 0.000 0.411 114 A N -0.652 122.084 122.820 -0.140 0.000 1.902 114 A HA -0.239 4.094 4.320 0.023 0.000 0.217 114 A C 1.789 179.248 177.584 -0.208 0.000 1.181 114 A CA 2.062 54.013 52.037 -0.144 0.000 0.623 114 A CB -1.060 17.848 19.000 -0.153 0.000 0.818 114 A HN 0.549 nan 8.150 nan 0.000 0.443 115 H N -2.074 116.721 119.070 -0.460 0.000 2.387 115 H HA -0.148 4.421 4.556 0.022 0.000 0.299 115 H C 0.671 175.535 175.328 -0.774 0.000 1.099 115 H CA 1.990 57.565 56.048 -0.789 0.000 1.315 115 H CB -0.161 28.674 29.762 -1.545 0.000 1.380 115 H HN 0.547 nan 8.280 nan 0.000 0.513 116 Y N 0.301 120.464 120.300 -0.228 0.000 2.607 116 Y HA 0.219 4.783 4.550 0.023 0.000 0.266 116 Y C 0.559 176.413 175.900 -0.077 0.000 1.178 116 Y CA -0.501 57.479 58.100 -0.200 0.000 1.226 116 Y CB -0.088 38.383 38.460 0.017 0.000 1.144 116 Y HN -0.020 nan 8.280 nan 0.000 0.528 117 K N 0.789 121.190 120.400 0.001 0.000 2.466 117 K HA 0.158 4.492 4.320 0.023 0.000 0.278 117 K C 1.236 177.854 176.600 0.031 0.000 1.048 117 K CA 1.258 57.563 56.287 0.031 0.000 1.088 117 K CB -0.199 32.285 32.500 -0.026 0.000 0.884 117 K HN 0.630 nan 8.250 nan 0.000 0.478 118 G N 3.728 112.573 108.800 0.074 0.000 2.162 118 G HA2 -0.300 3.673 3.960 0.023 0.000 0.260 118 G HA3 -0.300 3.673 3.960 0.023 0.000 0.260 118 G C 0.496 175.438 174.900 0.071 0.000 0.976 118 G CA 0.741 45.879 45.100 0.063 0.000 0.655 118 G HN 0.738 nan 8.290 nan 0.000 0.533 119 K N -0.808 119.645 120.400 0.089 0.000 2.373 119 K HA 0.439 4.772 4.320 0.023 0.000 0.200 119 K C 0.637 177.304 176.600 0.113 0.000 1.054 119 K CA -0.001 56.356 56.287 0.116 0.000 1.065 119 K CB 0.919 33.459 32.500 0.067 0.000 0.886 119 K HN 0.405 nan 8.250 nan 0.000 0.546 120 I N 2.147 122.746 120.570 0.049 0.000 2.382 120 I HA 0.035 4.219 4.170 0.023 0.000 0.286 120 I C 1.390 177.461 176.117 -0.078 0.000 1.002 120 I CA -0.445 60.788 61.300 -0.111 0.000 1.135 120 I CB 1.926 39.694 38.000 -0.387 0.000 1.288 120 I HN -0.153 nan 8.210 nan 0.000 0.448 121 V N 2.911 122.766 119.914 -0.097 0.000 2.427 121 V HA -0.055 4.079 4.120 0.023 0.000 0.248 121 V C 0.697 176.776 176.094 -0.026 0.000 1.051 121 V CA 1.172 63.446 62.300 -0.045 0.000 1.048 121 V CB -0.826 30.962 31.823 -0.059 0.000 0.666 121 V HN 0.775 nan 8.190 nan 0.000 0.456 122 Q N -1.957 117.780 119.800 -0.105 0.000 2.359 122 Q HA 0.514 4.867 4.340 0.023 0.000 0.274 122 Q C -1.997 173.928 176.000 -0.125 0.000 1.074 122 Q CA -0.457 55.330 55.803 -0.026 0.000 0.810 122 Q CB 2.655 31.389 28.738 -0.006 0.000 1.342 122 Q HN 0.526 nan 8.270 nan 0.000 0.427 123 W N 1.304 122.634 121.300 0.050 0.000 2.702 123 W HA 0.320 4.994 4.660 0.023 0.000 0.331 123 W C -0.656 175.882 176.519 0.031 0.000 1.049 123 W CA -0.441 56.924 57.345 0.033 0.000 1.230 123 W CB 1.622 31.091 29.460 0.016 0.000 1.408 123 W HN 0.427 nan 8.180 nan 0.000 0.492 124 D N 3.295 123.884 120.400 0.314 0.000 2.453 124 D HA 0.069 4.723 4.640 0.023 0.000 0.223 124 D C 1.113 177.487 176.300 0.123 0.000 1.183 124 D CA 0.206 54.304 54.000 0.163 0.000 0.933 124 D CB 1.235 42.102 40.800 0.112 0.000 1.038 124 D HN 0.108 nan 8.370 nan 0.000 0.513 125 V N 1.788 121.710 119.914 0.014 0.000 2.307 125 V HA -0.106 4.027 4.120 0.023 0.000 0.245 125 V C 1.079 177.061 176.094 -0.187 0.000 1.045 125 V CA 1.018 63.191 62.300 -0.212 0.000 1.024 125 V CB 0.121 31.535 31.823 -0.681 0.000 0.651 125 V HN 0.261 nan 8.190 nan 0.000 0.449 126 V N 0.644 120.466 119.914 -0.153 0.000 2.588 126 V HA 0.499 4.632 4.120 0.023 0.000 0.304 126 V C -0.795 175.222 176.094 -0.127 0.000 1.042 126 V CA -0.722 61.580 62.300 0.002 0.000 0.877 126 V CB 1.839 33.739 31.823 0.127 0.000 0.996 126 V HN 0.438 nan 8.190 nan 0.000 0.425 127 N N 2.108 120.764 118.700 -0.074 0.000 2.284 127 N HA 0.382 5.135 4.740 0.023 0.000 0.300 127 N C -0.289 175.246 175.510 0.042 0.000 1.047 127 N CA -0.478 52.393 53.050 -0.298 0.000 0.821 127 N CB 1.407 39.427 38.487 -0.778 0.000 1.337 127 N HN 0.739 nan 8.380 nan 0.000 0.482 128 E N 1.063 121.272 120.200 0.015 0.000 2.228 128 E HA -0.255 4.109 4.350 0.023 0.000 0.213 128 E C -0.145 176.712 176.600 0.429 0.000 1.282 128 E CA 0.554 57.152 56.400 0.330 0.000 0.707 128 E CB -1.283 28.803 29.700 0.642 0.000 1.150 128 E HN 0.594 nan 8.360 nan 0.000 0.362 129 A N -0.062 122.996 122.820 0.397 0.000 2.169 129 A HA 0.175 4.509 4.320 0.023 0.000 0.212 129 A C 0.366 177.881 177.584 -0.114 0.000 1.153 129 A CA 0.373 52.555 52.037 0.242 0.000 0.756 129 A CB 0.224 19.294 19.000 0.116 0.000 0.813 129 A HN 0.235 nan 8.150 nan 0.000 0.471 130 F N -0.393 119.691 119.950 0.224 0.000 2.399 130 F HA 0.614 5.154 4.527 0.022 0.000 0.328 130 F C 0.831 176.660 175.800 0.048 0.000 1.084 130 F CA -0.741 57.322 58.000 0.105 0.000 1.053 130 F CB 1.239 40.278 39.000 0.064 0.000 1.209 130 F HN 0.107 nan 8.300 nan 0.000 0.502 131 A N 1.654 124.615 122.820 0.234 0.000 2.332 131 A HA 0.325 4.658 4.320 0.023 0.000 0.258 131 A C -0.225 177.422 177.584 0.106 0.000 1.087 131 A CA -0.628 51.484 52.037 0.125 0.000 0.802 131 A CB 0.144 19.201 19.000 0.094 0.000 1.042 131 A HN 0.689 nan 8.150 nan 0.000 0.489 132 D N -0.498 119.952 120.400 0.082 0.000 2.348 132 D HA 0.550 5.204 4.640 0.023 0.000 0.249 132 D C 0.720 177.042 176.300 0.036 0.000 1.110 132 D CA 1.529 55.574 54.000 0.076 0.000 0.967 132 D CB 1.404 42.283 40.800 0.133 0.000 1.139 132 D HN 1.145 nan 8.370 nan 0.000 0.466 133 G N -0.258 108.535 108.800 -0.012 0.000 2.483 133 G HA2 -0.183 3.791 3.960 0.023 0.000 0.521 133 G HA3 -0.183 3.791 3.960 0.023 0.000 0.521 133 G C 0.427 175.264 174.900 -0.106 0.000 1.278 133 G CA -0.047 45.010 45.100 -0.072 0.000 0.965 133 G HN 0.316 nan 8.290 nan 0.000 0.504 134 S N -0.191 115.443 115.700 -0.110 0.000 2.528 134 S HA 0.099 4.583 4.470 0.023 0.000 0.219 134 S C 2.567 177.126 174.600 -0.070 0.000 0.985 134 S CA 1.511 59.642 58.200 -0.115 0.000 0.914 134 S CB -0.092 63.038 63.200 -0.115 0.000 0.776 134 S HN 1.611 nan 8.310 nan 0.000 0.526 135 S N 1.277 116.955 115.700 -0.037 0.000 2.387 135 S HA 0.122 4.606 4.470 0.023 0.000 0.226 135 S C 1.789 176.387 174.600 -0.003 0.000 1.026 135 S CA 1.109 59.300 58.200 -0.014 0.000 0.972 135 S CB -0.745 62.459 63.200 0.007 0.000 0.814 135 S HN 0.757 nan 8.310 nan 0.000 0.477 136 G N 1.158 109.961 108.800 0.006 0.000 2.155 136 G HA2 -0.091 3.883 3.960 0.023 0.000 0.257 136 G HA3 -0.091 3.883 3.960 0.023 0.000 0.257 136 G C 0.260 175.235 174.900 0.126 0.000 0.983 136 G CA 0.289 45.393 45.100 0.007 0.000 0.676 136 G HN 1.281 nan 8.290 nan 0.000 0.528 137 A N -0.211 122.694 122.820 0.141 0.000 2.313 137 A HA 0.745 5.078 4.320 0.023 0.000 0.261 137 A C 0.918 178.659 177.584 0.262 0.000 1.090 137 A CA -0.313 51.825 52.037 0.170 0.000 0.807 137 A CB 0.437 19.494 19.000 0.094 0.000 1.055 137 A HN 0.364 nan 8.150 nan 0.000 0.492 138 R N 0.659 121.260 120.500 0.169 0.000 2.490 138 R HA 0.129 4.482 4.340 0.023 0.000 0.280 138 R C 0.506 176.842 176.300 0.060 0.000 1.077 138 R CA -0.278 55.852 56.100 0.050 0.000 1.065 138 R CB 0.423 30.742 30.300 0.031 0.000 1.003 138 R HN 0.818 nan 8.270 nan 0.000 0.470 139 R N 1.530 122.051 120.500 0.036 0.000 2.623 139 R HA -0.086 4.267 4.340 0.023 0.000 0.271 139 R C -0.417 175.865 176.300 -0.030 0.000 1.043 139 R CA -0.060 56.037 56.100 -0.006 0.000 1.083 139 R CB 0.387 30.649 30.300 -0.063 0.000 0.974 139 R HN 0.426 nan 8.270 nan 0.000 0.436 140 D N 1.570 121.938 120.400 -0.053 0.000 2.351 140 D HA 0.154 4.807 4.640 0.023 0.000 0.251 140 D C -1.137 175.097 176.300 -0.111 0.000 1.137 140 D CA 0.432 54.394 54.000 -0.064 0.000 0.879 140 D CB 0.816 41.587 40.800 -0.048 0.000 1.181 140 D HN 0.587 nan 8.370 nan 0.000 0.448 141 S N 2.219 117.840 115.700 -0.131 0.000 2.615 141 S HA 0.223 4.706 4.470 0.023 0.000 0.268 141 S C 0.764 175.239 174.600 -0.208 0.000 1.146 141 S CA -0.754 57.348 58.200 -0.165 0.000 0.818 141 S CB 0.668 63.761 63.200 -0.179 0.000 1.111 141 S HN 0.395 nan 8.310 nan 0.000 0.465 142 N N 1.396 119.969 118.700 -0.211 0.000 2.166 142 N HA -0.105 4.648 4.740 0.023 0.000 0.186 142 N C 1.572 176.897 175.510 -0.308 0.000 1.019 142 N CA 1.708 54.631 53.050 -0.212 0.000 0.856 142 N CB -1.102 37.275 38.487 -0.184 0.000 0.993 142 N HN 0.655 nan 8.380 nan 0.000 0.426 143 L N -0.170 120.758 121.223 -0.491 0.000 2.017 143 L HA -0.171 4.182 4.340 0.023 0.000 0.208 143 L C 2.837 179.072 176.870 -1.059 0.000 1.073 143 L CA 1.646 55.974 54.840 -0.853 0.000 0.745 143 L CB -0.619 40.599 42.059 -1.402 0.000 0.894 143 L HN 0.241 nan 8.230 nan 0.000 0.432 144 Q N 0.458 119.730 119.800 -0.879 0.000 2.167 144 Q HA -0.167 4.187 4.340 0.023 0.000 0.202 144 Q C 2.160 178.083 176.000 -0.130 0.000 0.970 144 Q CA 1.522 57.110 55.803 -0.360 0.000 0.855 144 Q CB -0.088 28.620 28.738 -0.050 0.000 0.911 144 Q HN 0.277 nan 8.270 nan 0.000 0.438 145 R N -0.126 120.279 120.500 -0.158 0.000 2.237 145 R HA -0.022 4.331 4.340 0.023 0.000 0.219 145 R C 2.224 178.493 176.300 -0.053 0.000 1.080 145 R CA 1.024 57.078 56.100 -0.076 0.000 0.995 145 R CB -0.166 30.087 30.300 -0.079 0.000 0.875 145 R HN 0.443 nan 8.270 nan 0.000 0.462 146 S N -0.580 115.070 115.700 -0.083 0.000 2.481 146 S HA 0.076 4.560 4.470 0.023 0.000 0.231 146 S C 0.818 175.450 174.600 0.054 0.000 0.996 146 S CA 0.450 58.637 58.200 -0.021 0.000 0.942 146 S CB 0.418 63.596 63.200 -0.037 0.000 0.768 146 S HN 0.419 nan 8.310 nan 0.000 0.520 147 G N 0.300 109.160 108.800 0.100 0.000 2.321 147 G HA2 0.073 4.046 3.960 0.023 0.000 0.339 147 G HA3 0.073 4.046 3.960 0.023 0.000 0.339 147 G C -0.317 174.744 174.900 0.269 0.000 1.518 147 G CA -0.450 44.740 45.100 0.150 0.000 0.994 147 G HN 0.002 nan 8.290 nan 0.000 0.668 148 N N 0.359 119.180 118.700 0.201 0.000 2.364 148 N HA -0.091 4.662 4.740 0.023 0.000 0.183 148 N C 1.709 177.319 175.510 0.167 0.000 1.022 148 N CA 1.564 54.735 53.050 0.201 0.000 0.883 148 N CB 0.016 38.575 38.487 0.121 0.000 0.965 148 N HN 0.791 nan 8.380 nan 0.000 0.438 149 D N 0.312 120.808 120.400 0.161 0.000 2.363 149 D HA -0.122 4.532 4.640 0.023 0.000 0.226 149 D C 1.878 178.261 176.300 0.139 0.000 1.020 149 D CA -0.049 54.018 54.000 0.112 0.000 0.892 149 D CB -0.827 40.028 40.800 0.090 0.000 0.900 149 D HN 0.477 nan 8.370 nan 0.000 0.531 150 W N 1.644 122.989 121.300 0.074 0.000 2.342 150 W HA -0.152 4.521 4.660 0.022 0.000 0.297 150 W C 1.538 178.125 176.519 0.114 0.000 1.213 150 W CA 0.274 57.664 57.345 0.075 0.000 1.251 150 W CB -1.075 28.422 29.460 0.061 0.000 1.136 150 W HN -0.067 nan 8.180 nan 0.000 0.526 151 I N 1.370 121.603 120.570 -0.561 0.000 2.202 151 I HA -0.286 3.897 4.170 0.023 0.000 0.242 151 I C 2.800 178.932 176.117 0.025 0.000 1.091 151 I CA 2.242 63.282 61.300 -0.433 0.000 1.368 151 I CB -0.854 36.881 38.000 -0.442 0.000 1.058 151 I HN 0.023 nan 8.210 nan 0.000 0.410 152 E N 1.237 121.393 120.200 -0.073 0.000 2.085 152 E HA -0.200 4.164 4.350 0.023 0.000 0.194 152 E C 2.287 178.850 176.600 -0.062 0.000 0.994 152 E CA 1.575 57.820 56.400 -0.258 0.000 0.801 152 E CB 0.124 29.629 29.700 -0.325 0.000 0.743 152 E HN 0.280 nan 8.360 nan 0.000 0.453 153 V N 1.259 121.177 119.914 0.007 0.000 2.407 153 V HA -0.251 3.882 4.120 0.023 0.000 0.248 153 V C 2.498 178.621 176.094 0.047 0.000 1.055 153 V CA 1.702 64.026 62.300 0.041 0.000 1.049 153 V CB -0.778 31.095 31.823 0.082 0.000 0.662 153 V HN 0.454 nan 8.190 nan 0.000 0.455 154 A N -0.341 122.511 122.820 0.054 0.000 1.883 154 A HA -0.203 4.131 4.320 0.023 0.000 0.217 154 A C 2.046 179.558 177.584 -0.119 0.000 1.186 154 A CA 1.922 53.944 52.037 -0.024 0.000 0.624 154 A CB -0.736 18.238 19.000 -0.045 0.000 0.822 154 A HN 0.462 nan 8.150 nan 0.000 0.444 155 F N -0.194 119.726 119.950 -0.050 0.000 2.102 155 F HA -0.120 4.421 4.527 0.022 0.000 0.298 155 F C 2.629 178.390 175.800 -0.064 0.000 1.105 155 F CA 1.804 59.769 58.000 -0.059 0.000 1.239 155 F CB -0.272 38.657 39.000 -0.118 0.000 0.991 155 F HN 0.098 nan 8.300 nan 0.000 0.474 156 R N -0.586 119.966 120.500 0.088 0.000 2.096 156 R HA -0.111 4.243 4.340 0.023 0.000 0.235 156 R C 2.076 178.387 176.300 0.018 0.000 1.127 156 R CA 1.811 57.930 56.100 0.032 0.000 0.968 156 R CB -0.954 29.346 30.300 -0.001 0.000 0.861 156 R HN 0.233 nan 8.270 nan 0.000 0.440 157 T N 0.972 115.529 114.554 0.005 0.000 2.708 157 T HA -0.142 4.222 4.350 0.023 0.000 0.266 157 T C 1.983 176.661 174.700 -0.038 0.000 1.037 157 T CA 1.479 63.572 62.100 -0.012 0.000 1.146 157 T CB -0.245 68.618 68.868 -0.009 0.000 0.865 157 T HN 0.372 nan 8.240 nan 0.000 0.435 158 A N 1.715 124.497 122.820 -0.065 0.000 1.933 158 A HA -0.098 4.235 4.320 0.023 0.000 0.218 158 A C 2.253 179.821 177.584 -0.027 0.000 1.175 158 A CA 1.948 53.925 52.037 -0.099 0.000 0.628 158 A CB -0.532 18.373 19.000 -0.158 0.000 0.814 158 A HN 0.343 nan 8.150 nan 0.000 0.444 159 R N 0.316 120.831 120.500 0.025 0.000 2.081 159 R HA -0.032 4.322 4.340 0.023 0.000 0.235 159 R C 2.075 178.389 176.300 0.024 0.000 1.131 159 R CA 2.061 58.190 56.100 0.048 0.000 0.960 159 R CB -0.846 29.491 30.300 0.062 0.000 0.856 159 R HN 0.365 nan 8.270 nan 0.000 0.436 160 A N 0.022 122.847 122.820 0.009 0.000 1.969 160 A HA 0.080 4.414 4.320 0.023 0.000 0.218 160 A C 2.319 179.897 177.584 -0.009 0.000 1.169 160 A CA 1.460 53.498 52.037 0.002 0.000 0.635 160 A CB -0.824 18.175 19.000 -0.001 0.000 0.810 160 A HN 0.498 nan 8.150 nan 0.000 0.445 161 A N -1.186 121.619 122.820 -0.026 0.000 1.930 161 A HA 0.069 4.402 4.320 0.023 0.000 0.217 161 A C 0.871 178.440 177.584 -0.026 0.000 1.175 161 A CA 1.625 53.636 52.037 -0.044 0.000 0.627 161 A CB -0.022 18.925 19.000 -0.088 0.000 0.815 161 A HN 0.399 nan 8.150 nan 0.000 0.443 162 D N -2.563 117.836 120.400 -0.003 0.000 2.337 162 D HA 0.291 4.945 4.640 0.023 0.000 0.238 162 D C -2.587 173.749 176.300 0.060 0.000 1.331 162 D CA -1.470 52.551 54.000 0.036 0.000 0.967 162 D CB 1.225 42.070 40.800 0.075 0.000 1.382 162 D HN -0.083 nan 8.370 nan 0.000 0.549 163 P HA 0.001 nan 4.420 nan 0.000 0.228 163 P C 0.897 178.239 177.300 0.069 0.000 1.151 163 P CA 0.561 63.694 63.100 0.055 0.000 0.770 163 P CB 0.422 32.146 31.700 0.039 0.000 0.786 164 S N -1.139 114.606 115.700 0.075 0.000 2.528 164 S HA 0.242 4.725 4.470 0.023 0.000 0.219 164 S C 1.112 175.775 174.600 0.104 0.000 0.985 164 S CA -0.007 58.240 58.200 0.079 0.000 0.914 164 S CB -0.237 63.004 63.200 0.068 0.000 0.776 164 S HN 0.165 nan 8.310 nan 0.000 0.526 165 A N 1.851 124.756 122.820 0.143 0.000 2.316 165 A HA 0.467 4.801 4.320 0.023 0.000 0.284 165 A C 0.004 177.696 177.584 0.181 0.000 1.115 165 A CA -0.494 51.657 52.037 0.190 0.000 0.812 165 A CB 0.397 19.605 19.000 0.347 0.000 1.064 165 A HN 0.250 nan 8.150 nan 0.000 0.489 166 K N 1.654 122.154 120.400 0.166 0.000 2.297 166 K HA 0.364 4.697 4.320 0.023 0.000 0.286 166 K C -1.023 175.716 176.600 0.232 0.000 1.053 166 K CA 0.138 56.527 56.287 0.171 0.000 0.940 166 K CB 0.655 33.240 32.500 0.141 0.000 1.019 166 K HN 0.573 nan 8.250 nan 0.000 0.475 167 L N 4.283 125.667 121.223 0.268 0.000 2.257 167 L HA 0.304 4.657 4.340 0.023 0.000 0.290 167 L C -0.386 176.764 176.870 0.465 0.000 1.044 167 L CA -0.839 54.224 54.840 0.372 0.000 0.810 167 L CB 0.827 43.157 42.059 0.450 0.000 1.193 167 L HN 0.658 nan 8.230 nan 0.000 0.425 168 c N 2.171 121.021 118.600 0.416 0.000 2.435 168 c HA 0.428 5.011 4.570 0.023 0.000 0.333 168 c C -0.148 174.235 174.090 0.488 0.000 1.202 168 c CA -0.945 55.614 56.329 0.384 0.000 1.830 168 c CB 1.429 44.064 42.510 0.209 0.000 2.326 168 c HN 0.620 nan 8.230 nan 0.000 0.507 169 Y N 2.616 123.137 120.300 0.368 0.000 2.328 169 Y HA 0.519 5.083 4.550 0.023 0.000 0.337 169 Y C -0.127 175.815 175.900 0.071 0.000 1.008 169 Y CA 0.004 58.295 58.100 0.319 0.000 1.129 169 Y CB 0.498 39.120 38.460 0.270 0.000 1.185 169 Y HN 0.798 nan 8.280 nan 0.000 0.476 170 N N 4.085 122.305 118.700 -0.799 0.000 2.269 170 N HA 0.433 5.186 4.740 0.023 0.000 0.304 170 N C -2.103 173.044 175.510 -0.605 0.000 1.072 170 N CA -0.374 52.355 53.050 -0.534 0.000 0.802 170 N CB 1.461 39.769 38.487 -0.297 0.000 1.348 170 N HN 0.763 nan 8.380 nan 0.000 0.484 171 D N 0.083 120.295 120.400 -0.313 0.000 2.671 171 D HA 0.244 4.898 4.640 0.023 0.000 0.273 171 D C -1.505 174.794 176.300 -0.002 0.000 1.264 171 D CA -0.281 53.660 54.000 -0.100 0.000 0.788 171 D CB 0.868 41.700 40.800 0.053 0.000 1.324 171 D HN 0.412 nan 8.370 nan 0.000 0.424 172 Y N -0.279 120.027 120.300 0.010 0.000 2.621 172 Y HA 0.591 5.156 4.550 0.025 0.000 0.334 172 Y C 0.592 176.533 175.900 0.068 0.000 1.074 172 Y CA -0.916 57.186 58.100 0.004 0.000 1.149 172 Y CB 0.615 39.111 38.460 0.060 0.000 1.302 172 Y HN 0.297 nan 8.280 nan 0.000 0.501 173 N N -0.596 118.159 118.700 0.092 0.000 2.747 173 N HA -0.152 4.602 4.740 0.023 0.000 0.249 173 N C -0.242 175.279 175.510 0.018 0.000 1.107 173 N CA 1.222 54.295 53.050 0.038 0.000 0.707 173 N CB -1.495 37.101 38.487 0.183 0.000 1.054 173 N HN 0.944 nan 8.380 nan 0.000 0.555 174 V N -3.946 115.984 119.914 0.027 0.000 3.078 174 V HA 0.384 4.518 4.120 0.023 0.000 0.344 174 V C 1.135 177.403 176.094 0.290 0.000 1.409 174 V CA -0.089 62.294 62.300 0.137 0.000 1.146 174 V CB 0.799 32.684 31.823 0.104 0.000 1.126 174 V HN -0.035 nan 8.190 nan 0.000 0.513 175 E N 0.783 121.047 120.200 0.106 0.000 2.276 175 E HA 0.154 4.518 4.350 0.023 0.000 0.193 175 E C 1.030 177.700 176.600 0.117 0.000 0.983 175 E CA 0.181 56.666 56.400 0.141 0.000 0.861 175 E CB 0.047 29.610 29.700 -0.228 0.000 0.817 175 E HN 0.562 nan 8.360 nan 0.000 0.485 176 N N 0.795 119.409 118.700 -0.143 0.000 2.408 176 N HA -0.067 4.686 4.740 0.023 0.000 0.257 176 N C 0.184 175.751 175.510 0.094 0.000 1.064 176 N CA -0.094 52.856 53.050 -0.166 0.000 0.952 176 N CB 0.323 38.419 38.487 -0.652 0.000 1.093 176 N HN 0.273 nan 8.380 nan 0.000 0.490 177 W N 3.517 124.826 121.300 0.014 0.000 2.325 177 W HA -0.243 4.430 4.660 0.022 0.000 0.299 177 W C 1.256 177.818 176.519 0.072 0.000 1.215 177 W CA 2.015 59.389 57.345 0.048 0.000 1.244 177 W CB 0.036 29.493 29.460 -0.004 0.000 1.140 177 W HN 0.635 nan 8.180 nan 0.000 0.523 178 T N -2.851 111.727 114.554 0.040 0.000 3.085 178 T HA -0.119 4.244 4.350 0.023 0.000 0.263 178 T C 0.286 175.059 174.700 0.122 0.000 1.127 178 T CA 0.027 62.127 62.100 -0.000 0.000 1.103 178 T CB -0.611 68.337 68.868 0.133 0.000 0.921 178 T HN -0.041 nan 8.240 nan 0.000 0.510 179 W N 1.229 122.456 121.300 -0.121 0.000 2.202 179 W HA 0.705 5.378 4.660 0.022 0.000 0.332 179 W C 1.586 178.018 176.519 -0.145 0.000 1.263 179 W CA -1.191 56.098 57.345 -0.093 0.000 1.223 179 W CB 0.476 29.918 29.460 -0.030 0.000 1.128 179 W HN 0.174 nan 8.180 nan 0.000 0.573 180 A N 2.827 125.654 122.820 0.013 0.000 1.902 180 A HA -0.224 4.109 4.320 0.023 0.000 0.217 180 A C 2.043 179.592 177.584 -0.058 0.000 1.181 180 A CA 1.828 53.825 52.037 -0.066 0.000 0.623 180 A CB -0.501 18.441 19.000 -0.096 0.000 0.818 180 A HN 0.717 nan 8.150 nan 0.000 0.443 181 K N -0.904 119.510 120.400 0.024 0.000 2.057 181 K HA -0.139 4.194 4.320 0.023 0.000 0.207 181 K C 2.071 178.624 176.600 -0.079 0.000 1.049 181 K CA 1.842 58.112 56.287 -0.028 0.000 0.931 181 K CB -0.321 32.233 32.500 0.091 0.000 0.714 181 K HN 0.501 nan 8.250 nan 0.000 0.440 182 T N 1.432 116.025 114.554 0.064 0.000 2.684 182 T HA -0.149 4.214 4.350 0.023 0.000 0.267 182 T C 1.792 176.514 174.700 0.037 0.000 1.036 182 T CA 1.141 63.315 62.100 0.123 0.000 1.148 182 T CB -0.147 68.822 68.868 0.169 0.000 0.863 182 T HN 0.259 nan 8.240 nan 0.000 0.436 183 Q N 0.691 120.408 119.800 -0.138 0.000 2.119 183 Q HA 0.074 4.427 4.340 0.023 0.000 0.201 183 Q C 2.715 178.617 176.000 -0.163 0.000 0.972 183 Q CA 1.412 57.090 55.803 -0.207 0.000 0.847 183 Q CB -0.735 27.834 28.738 -0.282 0.000 0.903 183 Q HN 0.597 nan 8.270 nan 0.000 0.433 184 A N 0.826 123.472 122.820 -0.290 0.000 1.902 184 A HA -0.172 4.162 4.320 0.023 0.000 0.217 184 A C 2.137 179.307 177.584 -0.690 0.000 1.181 184 A CA 1.635 53.370 52.037 -0.502 0.000 0.623 184 A CB -0.543 18.013 19.000 -0.740 0.000 0.818 184 A HN 0.381 nan 8.150 nan 0.000 0.443 185 M N -2.150 117.047 119.600 -0.671 0.000 2.132 185 M HA -0.135 4.359 4.480 0.023 0.000 0.263 185 M C 2.118 178.450 176.300 0.052 0.000 1.065 185 M CA 2.027 57.133 55.300 -0.324 0.000 1.122 185 M CB -0.288 32.299 32.600 -0.021 0.000 1.365 185 M HN 0.552 nan 8.290 nan 0.000 0.411 186 Y N 1.409 121.742 120.300 0.056 0.000 2.128 186 Y HA -0.288 4.275 4.550 0.022 0.000 0.284 186 Y C 2.060 177.819 175.900 -0.234 0.000 1.154 186 Y CA 2.166 60.125 58.100 -0.235 0.000 1.149 186 Y CB -0.518 37.745 38.460 -0.328 0.000 0.976 186 Y HN 0.370 nan 8.280 nan 0.000 0.505 187 N N 0.027 118.624 118.700 -0.172 0.000 2.244 187 N HA -0.207 4.546 4.740 0.023 0.000 0.183 187 N C 2.032 177.367 175.510 -0.292 0.000 1.016 187 N CA 1.545 54.458 53.050 -0.229 0.000 0.866 187 N CB -0.384 38.041 38.487 -0.102 0.000 0.980 187 N HN 0.512 nan 8.380 nan 0.000 0.430 188 M N 0.835 120.247 119.600 -0.314 0.000 2.086 188 M HA -0.119 4.375 4.480 0.023 0.000 0.261 188 M C 1.753 177.616 176.300 -0.727 0.000 1.067 188 M CA 1.339 56.338 55.300 -0.503 0.000 1.116 188 M CB 0.063 32.378 32.600 -0.476 0.000 1.348 188 M HN -0.147 nan 8.290 nan 0.000 0.407 189 V N 0.493 120.098 119.914 -0.514 0.000 2.358 189 V HA -0.259 3.874 4.120 0.023 0.000 0.246 189 V C 2.459 178.378 176.094 -0.291 0.000 1.047 189 V CA 2.182 64.266 62.300 -0.360 0.000 1.035 189 V CB -1.021 30.747 31.823 -0.092 0.000 0.658 189 V HN 0.557 nan 8.190 nan 0.000 0.452 190 R N 0.423 120.672 120.500 -0.418 0.000 2.083 190 R HA -0.247 4.107 4.340 0.023 0.000 0.237 190 R C 2.143 178.336 176.300 -0.179 0.000 1.137 190 R CA 2.363 58.252 56.100 -0.351 0.000 0.951 190 R CB -0.499 29.512 30.300 -0.482 0.000 0.851 190 R HN 0.590 nan 8.270 nan 0.000 0.434 191 D N -0.429 119.869 120.400 -0.171 0.000 2.117 191 D HA -0.186 4.468 4.640 0.023 0.000 0.197 191 D C 1.666 178.023 176.300 0.096 0.000 0.987 191 D CA 1.258 55.229 54.000 -0.049 0.000 0.829 191 D CB -0.119 40.645 40.800 -0.060 0.000 0.961 191 D HN 0.181 nan 8.370 nan 0.000 0.460 192 F N 1.069 120.940 119.950 -0.133 0.000 2.126 192 F HA -0.073 4.468 4.527 0.022 0.000 0.299 192 F C 2.348 178.081 175.800 -0.113 0.000 1.096 192 F CA 0.894 58.811 58.000 -0.139 0.000 1.255 192 F CB -0.745 38.130 39.000 -0.207 0.000 0.997 192 F HN 0.007 nan 8.300 nan 0.000 0.479 193 K N 0.405 120.855 120.400 0.082 0.000 2.097 193 K HA -0.168 4.166 4.320 0.023 0.000 0.206 193 K C 1.957 178.561 176.600 0.007 0.000 1.049 193 K CA 1.133 57.431 56.287 0.019 0.000 0.933 193 K CB -0.641 31.850 32.500 -0.016 0.000 0.717 193 K HN 0.449 nan 8.250 nan 0.000 0.442 194 Q N -0.040 119.762 119.800 0.003 0.000 2.167 194 Q HA -0.053 4.301 4.340 0.023 0.000 0.202 194 Q C 1.699 177.703 176.000 0.006 0.000 0.970 194 Q CA 1.013 56.816 55.803 -0.001 0.000 0.855 194 Q CB 0.015 28.749 28.738 -0.007 0.000 0.911 194 Q HN 0.217 nan 8.270 nan 0.000 0.438 195 R N -0.632 119.879 120.500 0.018 0.000 2.317 195 R HA 0.109 4.463 4.340 0.023 0.000 0.208 195 R C 0.727 177.017 176.300 -0.017 0.000 0.914 195 R CA 0.513 56.616 56.100 0.005 0.000 1.060 195 R CB 0.631 30.942 30.300 0.017 0.000 1.015 195 R HN 0.347 nan 8.270 nan 0.000 0.498 196 G N 1.157 109.946 108.800 -0.018 0.000 2.143 196 G HA2 -0.254 3.720 3.960 0.023 0.000 0.248 196 G HA3 -0.254 3.720 3.960 0.023 0.000 0.248 196 G C 0.222 175.082 174.900 -0.067 0.000 0.991 196 G CA 0.048 45.130 45.100 -0.030 0.000 0.689 196 G HN 0.146 nan 8.290 nan 0.000 0.522 197 V N 2.279 122.118 119.914 -0.125 0.000 2.529 197 V HA 0.299 4.433 4.120 0.023 0.000 0.292 197 V C -0.982 175.000 176.094 -0.187 0.000 1.028 197 V CA -0.517 61.626 62.300 -0.262 0.000 1.074 197 V CB 1.068 32.491 31.823 -0.667 0.000 0.958 197 V HN 0.272 nan 8.190 nan 0.000 0.481 198 P HA 0.270 nan 4.420 nan 0.000 0.256 198 P C -0.532 176.760 177.300 -0.012 0.000 1.688 198 P CA 0.311 63.398 63.100 -0.021 0.000 1.162 198 P CB 0.230 31.958 31.700 0.046 0.000 1.870 199 I N 2.086 122.599 120.570 -0.094 0.000 2.436 199 I HA 0.275 4.458 4.170 0.023 0.000 0.289 199 I C 0.168 176.309 176.117 0.040 0.000 1.010 199 I CA -0.616 60.607 61.300 -0.128 0.000 1.098 199 I CB 1.970 39.755 38.000 -0.359 0.000 1.266 199 I HN -0.052 nan 8.210 nan 0.000 0.434 200 D N 5.892 126.369 120.400 0.128 0.000 2.423 200 D HA 0.127 4.780 4.640 0.023 0.000 0.208 200 D C 0.061 176.447 176.300 0.144 0.000 1.068 200 D CA 0.425 54.503 54.000 0.130 0.000 0.860 200 D CB 0.726 41.614 40.800 0.147 0.000 0.992 200 D HN 0.495 nan 8.370 nan 0.000 0.504 201 c N -0.119 118.585 118.600 0.173 0.000 3.239 201 c HA 0.692 5.276 4.570 0.023 0.000 0.317 201 c C -1.492 172.699 174.090 0.168 0.000 1.310 201 c CA -0.533 55.898 56.329 0.171 0.000 1.371 201 c CB 1.274 43.885 42.510 0.169 0.000 1.714 201 c HN -0.105 nan 8.230 nan 0.000 0.473 202 V N 2.965 122.950 119.914 0.118 0.000 2.487 202 V HA 0.754 4.887 4.120 0.023 0.000 0.298 202 V C 0.780 176.787 176.094 -0.145 0.000 1.028 202 V CA 0.381 62.657 62.300 -0.039 0.000 0.860 202 V CB 1.638 33.334 31.823 -0.210 0.000 0.991 202 V HN 1.295 nan 8.190 nan 0.000 0.427 203 G N 3.441 112.110 108.800 -0.219 0.000 2.335 203 G HA2 0.626 4.599 3.960 0.023 0.000 0.316 203 G HA3 0.626 4.599 3.960 0.023 0.000 0.316 203 G C -1.071 173.599 174.900 -0.383 0.000 1.129 203 G CA -0.266 44.734 45.100 -0.166 0.000 0.899 203 G HN 0.439 nan 8.290 nan 0.000 0.448 204 F N 1.436 121.369 119.950 -0.027 0.000 2.334 204 F HA 0.279 4.818 4.527 0.022 0.000 0.367 204 F C 1.705 177.427 175.800 -0.131 0.000 1.115 204 F CA -0.556 57.427 58.000 -0.028 0.000 1.116 204 F CB 1.953 41.047 39.000 0.157 0.000 1.230 204 F HN 0.530 nan 8.300 nan 0.000 0.484 205 Q N 1.294 121.028 119.800 -0.110 0.000 2.096 205 Q HA -0.169 4.185 4.340 0.023 0.000 0.204 205 Q C 0.734 176.432 176.000 -0.504 0.000 0.982 205 Q CA 1.572 57.180 55.803 -0.325 0.000 0.850 205 Q CB -0.120 28.432 28.738 -0.310 0.000 0.901 205 Q HN 0.801 nan 8.270 nan 0.000 0.422 206 S N 0.079 115.449 115.700 -0.550 0.000 3.812 206 S HA -0.110 4.373 4.470 0.023 0.000 0.341 206 S C -0.745 173.220 174.600 -1.057 0.000 1.057 206 S CA 0.075 57.659 58.200 -1.026 0.000 1.015 206 S CB -1.586 61.272 63.200 -0.570 0.000 0.893 206 S HN 0.425 nan 8.310 nan 0.000 0.476 207 H N 0.655 119.349 119.070 -0.627 0.000 3.008 207 H HA 0.325 4.894 4.556 0.022 0.000 0.268 207 H C 0.053 175.163 175.328 -0.364 0.000 1.323 207 H CA -0.085 55.740 56.048 -0.371 0.000 1.401 207 H CB -0.365 29.265 29.762 -0.221 0.000 1.556 207 H HN 0.266 nan 8.280 nan 0.000 0.502 208 F N 3.091 123.046 119.950 0.009 0.000 2.394 208 F HA 0.182 4.721 4.527 0.020 0.000 0.340 208 F C 0.848 176.655 175.800 0.011 0.000 1.105 208 F CA -0.594 57.389 58.000 -0.027 0.000 1.124 208 F CB 0.944 39.891 39.000 -0.088 0.000 1.145 208 F HN 0.542 nan 8.300 nan 0.000 0.505 209 N N -1.563 117.270 118.700 0.221 0.000 3.308 209 N HA 0.221 4.975 4.740 0.023 0.000 0.276 209 N C -0.169 175.421 175.510 0.132 0.000 1.533 209 N CA -0.701 52.436 53.050 0.144 0.000 0.878 209 N CB 0.436 38.990 38.487 0.111 0.000 1.566 209 N HN 0.121 nan 8.380 nan 0.000 0.546 210 S N -1.203 114.561 115.700 0.106 0.000 2.383 210 S HA -0.018 4.465 4.470 0.023 0.000 0.229 210 S C 1.625 176.299 174.600 0.124 0.000 1.030 210 S CA 1.605 59.865 58.200 0.101 0.000 1.002 210 S CB -0.922 62.327 63.200 0.080 0.000 0.829 210 S HN 0.767 nan 8.310 nan 0.000 0.467 211 G N -0.175 108.708 108.800 0.138 0.000 2.572 211 G HA2 0.063 4.037 3.960 0.023 0.000 0.216 211 G HA3 0.063 4.037 3.960 0.023 0.000 0.216 211 G C 0.385 175.447 174.900 0.270 0.000 1.133 211 G CA 0.231 45.437 45.100 0.177 0.000 0.791 211 G HN 0.450 nan 8.290 nan 0.000 0.538 212 S N 1.568 117.407 115.700 0.233 0.000 2.359 212 S HA 0.344 4.828 4.470 0.023 0.000 0.148 212 S C -2.817 171.868 174.600 0.141 0.000 1.610 212 S CA -0.780 57.536 58.200 0.194 0.000 1.274 212 S CB 2.163 65.465 63.200 0.170 0.000 1.380 212 S HN 0.138 nan 8.310 nan 0.000 0.380 213 P HA 0.128 nan 4.420 nan 0.000 0.275 213 P C -0.407 176.873 177.300 -0.034 0.000 1.228 213 P CA -0.395 62.756 63.100 0.084 0.000 0.786 213 P CB 0.487 32.222 31.700 0.059 0.000 0.927 214 Y N 2.988 123.073 120.300 -0.359 0.000 2.578 214 Y HA 0.120 4.684 4.550 0.023 0.000 0.339 214 Y C 0.152 175.831 175.900 -0.367 0.000 1.231 214 Y CA 0.591 58.213 58.100 -0.797 0.000 1.461 214 Y CB 0.246 38.029 38.460 -1.128 0.000 1.323 214 Y HN 0.362 nan 8.280 nan 0.000 0.590 215 N N 2.151 120.120 118.700 -1.218 0.000 2.229 215 N HA 0.155 4.908 4.740 0.023 0.000 0.298 215 N C -0.196 174.634 175.510 -1.134 0.000 1.114 215 N CA -0.237 52.313 53.050 -0.833 0.000 0.776 215 N CB 2.282 40.537 38.487 -0.387 0.000 1.501 215 N HN 0.774 nan 8.380 nan 0.000 0.474 216 S N 1.123 116.479 115.700 -0.575 0.000 2.442 216 S HA -0.162 4.321 4.470 0.023 0.000 0.236 216 S C 1.323 175.818 174.600 -0.175 0.000 1.007 216 S CA 1.072 59.103 58.200 -0.282 0.000 0.965 216 S CB -0.389 62.761 63.200 -0.082 0.000 0.773 216 S HN 0.779 nan 8.310 nan 0.000 0.504 217 N N 1.336 119.942 118.700 -0.157 0.000 2.571 217 N HA -0.064 4.689 4.740 0.023 0.000 0.189 217 N C 1.101 176.614 175.510 0.004 0.000 1.154 217 N CA 0.246 53.262 53.050 -0.057 0.000 0.907 217 N CB -0.796 37.707 38.487 0.025 0.000 0.977 217 N HN 0.304 nan 8.380 nan 0.000 0.449 218 F N 1.934 121.753 119.950 -0.218 0.000 2.154 218 F HA -0.051 4.490 4.527 0.024 0.000 0.301 218 F C 2.320 178.035 175.800 -0.142 0.000 1.087 218 F CA 1.057 58.967 58.000 -0.150 0.000 1.274 218 F CB -0.402 38.542 39.000 -0.092 0.000 1.009 218 F HN 0.107 nan 8.300 nan 0.000 0.485 219 R N -0.517 119.880 120.500 -0.171 0.000 2.091 219 R HA -0.153 4.200 4.340 0.023 0.000 0.238 219 R C 2.078 178.213 176.300 -0.275 0.000 1.136 219 R CA 2.083 58.024 56.100 -0.265 0.000 0.959 219 R CB -0.564 29.651 30.300 -0.142 0.000 0.856 219 R HN 0.272 nan 8.270 nan 0.000 0.437 220 T N -0.123 114.284 114.554 -0.245 0.000 2.746 220 T HA -0.112 4.252 4.350 0.023 0.000 0.267 220 T C 1.703 176.121 174.700 -0.470 0.000 1.039 220 T CA 1.848 63.724 62.100 -0.375 0.000 1.142 220 T CB -0.328 68.291 68.868 -0.415 0.000 0.866 220 T HN 0.377 nan 8.240 nan 0.000 0.444 221 T N 2.682 117.093 114.554 -0.239 0.000 2.652 221 T HA -0.008 4.355 4.350 0.023 0.000 0.267 221 T C 2.006 176.696 174.700 -0.017 0.000 1.039 221 T CA 1.011 63.138 62.100 0.045 0.000 1.153 221 T CB -0.557 68.487 68.868 0.292 0.000 0.863 221 T HN 0.251 nan 8.240 nan 0.000 0.428 222 L N 0.668 121.677 121.223 -0.356 0.000 2.012 222 L HA -0.202 4.151 4.340 0.023 0.000 0.210 222 L C 2.935 179.738 176.870 -0.111 0.000 1.073 222 L CA 1.597 56.226 54.840 -0.352 0.000 0.748 222 L CB -0.702 41.010 42.059 -0.578 0.000 0.891 222 L HN 0.337 nan 8.230 nan 0.000 0.431 223 Q N -0.239 119.454 119.800 -0.177 0.000 2.061 223 Q HA -0.193 4.161 4.340 0.023 0.000 0.204 223 Q C 2.116 178.058 176.000 -0.096 0.000 0.984 223 Q CA 1.543 57.265 55.803 -0.134 0.000 0.846 223 Q CB -0.191 28.435 28.738 -0.187 0.000 0.902 223 Q HN 0.512 nan 8.270 nan 0.000 0.421 224 N N -0.243 118.339 118.700 -0.196 0.000 2.166 224 N HA -0.119 4.634 4.740 0.023 0.000 0.186 224 N C 1.589 177.156 175.510 0.095 0.000 1.019 224 N CA 1.067 54.000 53.050 -0.196 0.000 0.856 224 N CB -0.108 37.945 38.487 -0.723 0.000 0.993 224 N HN 0.159 nan 8.380 nan 0.000 0.426 225 F N 1.592 121.651 119.950 0.182 0.000 2.146 225 F HA -0.030 4.511 4.527 0.024 0.000 0.298 225 F C 2.530 178.423 175.800 0.156 0.000 1.096 225 F CA 0.860 59.031 58.000 0.286 0.000 1.275 225 F CB -0.479 38.764 39.000 0.405 0.000 1.008 225 F HN -0.004 nan 8.300 nan 0.000 0.480 226 A N 0.003 122.978 122.820 0.258 0.000 1.940 226 A HA -0.125 4.209 4.320 0.023 0.000 0.219 226 A C 2.332 179.971 177.584 0.092 0.000 1.176 226 A CA 1.670 53.793 52.037 0.144 0.000 0.631 226 A CB -1.274 17.770 19.000 0.073 0.000 0.814 226 A HN 0.300 nan 8.150 nan 0.000 0.446 227 A N -0.557 122.303 122.820 0.066 0.000 2.121 227 A HA 0.097 4.431 4.320 0.023 0.000 0.218 227 A C 1.896 179.503 177.584 0.038 0.000 1.154 227 A CA 1.094 53.153 52.037 0.037 0.000 0.679 227 A CB -0.519 18.490 19.000 0.014 0.000 0.795 227 A HN 0.490 nan 8.150 nan 0.000 0.458 228 L N -1.377 119.875 121.223 0.048 0.000 2.552 228 L HA 0.133 4.486 4.340 0.023 0.000 0.227 228 L C 1.526 178.410 176.870 0.022 0.000 1.146 228 L CA 0.620 55.461 54.840 0.001 0.000 0.858 228 L CB -0.251 41.770 42.059 -0.063 0.000 0.969 228 L HN 0.574 nan 8.230 nan 0.000 0.451 229 G N 0.795 109.625 108.800 0.050 0.000 2.167 229 G HA2 -0.171 3.803 3.960 0.023 0.000 0.194 229 G HA3 -0.171 3.803 3.960 0.023 0.000 0.194 229 G C -0.093 174.850 174.900 0.072 0.000 1.027 229 G CA -0.016 45.115 45.100 0.050 0.000 0.717 229 G HN 0.211 nan 8.290 nan 0.000 0.501 230 V N -3.328 116.650 119.914 0.106 0.000 2.914 230 V HA 0.885 5.019 4.120 0.023 0.000 0.314 230 V C -0.240 175.940 176.094 0.142 0.000 1.084 230 V CA -1.554 60.824 62.300 0.130 0.000 0.963 230 V CB 2.167 34.090 31.823 0.166 0.000 1.025 230 V HN 0.029 nan 8.190 nan 0.000 0.432 231 D N 1.457 121.939 120.400 0.136 0.000 2.329 231 D HA 0.613 5.266 4.640 0.023 0.000 0.246 231 D C -0.007 176.393 176.300 0.167 0.000 1.111 231 D CA 0.115 54.194 54.000 0.131 0.000 0.941 231 D CB 1.972 42.845 40.800 0.122 0.000 1.169 231 D HN 0.951 nan 8.370 nan 0.000 0.441 232 V N -2.546 117.463 119.914 0.159 0.000 2.914 232 V HA 0.963 5.097 4.120 0.023 0.000 0.314 232 V C -0.771 175.426 176.094 0.172 0.000 1.084 232 V CA -0.977 61.455 62.300 0.221 0.000 0.963 232 V CB 1.533 33.509 31.823 0.256 0.000 1.025 232 V HN 0.663 nan 8.190 nan 0.000 0.432 233 A N 3.223 126.183 122.820 0.233 0.000 2.549 233 A HA 0.879 5.212 4.320 0.023 0.000 0.297 233 A C -1.284 176.435 177.584 0.225 0.000 1.061 233 A CA -0.601 51.540 52.037 0.172 0.000 0.690 233 A CB 1.573 20.689 19.000 0.192 0.000 1.287 233 A HN 0.904 nan 8.150 nan 0.000 0.402 234 I N 2.244 122.899 120.570 0.141 0.000 2.297 234 I HA 0.296 4.479 4.170 0.023 0.000 0.291 234 I C 1.553 177.710 176.117 0.067 0.000 1.033 234 I CA 0.405 61.797 61.300 0.153 0.000 1.253 234 I CB 1.563 39.651 38.000 0.146 0.000 1.396 234 I HN 0.820 nan 8.210 nan 0.000 0.476 235 T N 0.714 115.280 114.554 0.019 0.000 3.023 235 T HA 0.236 4.599 4.350 0.023 0.000 0.249 235 T C 0.801 175.461 174.700 -0.067 0.000 1.050 235 T CA 0.248 62.336 62.100 -0.020 0.000 1.088 235 T CB 0.048 68.873 68.868 -0.072 0.000 0.946 235 T HN 0.515 nan 8.240 nan 0.000 0.480 236 E N 0.938 121.009 120.200 -0.215 0.000 3.729 236 E HA 0.336 4.700 4.350 0.023 0.000 0.195 236 E C -1.000 175.441 176.600 -0.266 0.000 1.005 236 E CA -0.472 55.765 56.400 -0.272 0.000 1.356 236 E CB 0.754 29.950 29.700 -0.840 0.000 1.138 236 E HN 0.237 nan 8.360 nan 0.000 0.450 237 L N 2.865 124.035 121.223 -0.088 0.000 2.540 237 L HA 0.091 4.445 4.340 0.023 0.000 0.276 237 L C -0.613 176.342 176.870 0.140 0.000 1.212 237 L CA 0.830 55.646 54.840 -0.040 0.000 0.893 237 L CB 0.141 42.247 42.059 0.079 0.000 1.138 237 L HN 0.166 nan 8.230 nan 0.000 0.491 238 D N 3.940 124.402 120.400 0.103 0.000 2.706 238 D HA 0.484 5.138 4.640 0.023 0.000 0.225 238 D C -1.088 175.282 176.300 0.116 0.000 1.241 238 D CA -0.364 53.774 54.000 0.229 0.000 0.784 238 D CB 0.413 41.400 40.800 0.311 0.000 1.521 238 D HN 0.404 nan 8.370 nan 0.000 0.461 239 I N 0.662 121.293 120.570 0.101 0.000 2.512 239 I HA 0.242 4.426 4.170 0.023 0.000 0.287 239 I C -0.204 175.983 176.117 0.116 0.000 1.069 239 I CA -0.981 60.346 61.300 0.046 0.000 1.056 239 I CB 2.158 40.026 38.000 -0.218 0.000 1.229 239 I HN 0.411 nan 8.210 nan 0.000 0.429 240 Q N 4.629 124.497 119.800 0.114 0.000 2.320 240 Q HA 0.096 4.450 4.340 0.023 0.000 0.311 240 Q C 1.239 177.300 176.000 0.101 0.000 1.083 240 Q CA 1.646 57.513 55.803 0.106 0.000 1.001 240 Q CB 0.392 29.185 28.738 0.092 0.000 1.074 240 Q HN 1.013 nan 8.270 nan 0.000 0.379 241 G N 3.093 111.958 108.800 0.108 0.000 2.205 241 G HA2 -0.351 3.623 3.960 0.023 0.000 0.261 241 G HA3 -0.351 3.623 3.960 0.023 0.000 0.261 241 G C 0.501 175.479 174.900 0.129 0.000 0.980 241 G CA 0.241 45.402 45.100 0.101 0.000 0.632 241 G HN 1.922 nan 8.290 nan 0.000 0.533 242 A N -0.588 122.346 122.820 0.189 0.000 2.466 242 A HA 0.071 4.405 4.320 0.023 0.000 0.295 242 A C -0.769 176.968 177.584 0.254 0.000 1.465 242 A CA 1.315 53.539 52.037 0.313 0.000 0.744 242 A CB -1.400 17.768 19.000 0.280 0.000 1.098 242 A HN 1.240 nan 8.150 nan 0.000 0.402 243 P HA 0.379 nan 4.420 nan 0.000 0.271 243 P C 1.107 178.499 177.300 0.152 0.000 1.226 243 P CA 0.559 63.728 63.100 0.115 0.000 0.765 243 P CB 1.140 32.871 31.700 0.051 0.000 0.835 244 A N 4.174 127.053 122.820 0.099 0.000 1.908 244 A HA -0.216 4.117 4.320 0.023 0.000 0.218 244 A C 2.302 179.918 177.584 0.054 0.000 1.181 244 A CA 2.433 54.516 52.037 0.077 0.000 0.627 244 A CB -1.634 17.381 19.000 0.024 0.000 0.818 244 A HN 0.642 nan 8.150 nan 0.000 0.445 245 S N -0.567 115.143 115.700 0.018 0.000 2.353 245 S HA -0.202 4.281 4.470 0.023 0.000 0.222 245 S C 1.868 176.423 174.600 -0.075 0.000 1.035 245 S CA 2.160 60.349 58.200 -0.018 0.000 1.025 245 S CB -1.441 61.751 63.200 -0.014 0.000 0.902 245 S HN 0.526 nan 8.310 nan 0.000 0.440 246 T N 0.567 115.054 114.554 -0.112 0.000 2.777 246 T HA 0.007 4.370 4.350 0.023 0.000 0.266 246 T C 1.531 176.035 174.700 -0.327 0.000 1.040 246 T CA 1.413 63.323 62.100 -0.317 0.000 1.141 246 T CB -0.596 68.080 68.868 -0.320 0.000 0.868 246 T HN 0.428 nan 8.240 nan 0.000 0.444 247 Y N 1.660 121.874 120.300 -0.143 0.000 2.181 247 Y HA -0.024 4.537 4.550 0.019 0.000 0.288 247 Y C 2.715 178.563 175.900 -0.086 0.000 1.146 247 Y CA 0.680 58.735 58.100 -0.075 0.000 1.164 247 Y CB -0.752 37.696 38.460 -0.019 0.000 0.982 247 Y HN 0.212 nan 8.280 nan 0.000 0.515 248 A N -0.053 122.801 122.820 0.057 0.000 1.898 248 A HA -0.216 4.118 4.320 0.023 0.000 0.216 248 A C 2.017 179.572 177.584 -0.049 0.000 1.181 248 A CA 1.900 53.937 52.037 0.000 0.000 0.620 248 A CB -0.909 18.080 19.000 -0.018 0.000 0.819 248 A HN 0.623 nan 8.150 nan 0.000 0.442 249 N N -0.171 118.440 118.700 -0.148 0.000 2.084 249 N HA -0.127 4.627 4.740 0.023 0.000 0.190 249 N C 1.608 177.022 175.510 -0.160 0.000 1.030 249 N CA 1.409 54.347 53.050 -0.186 0.000 0.849 249 N CB -0.258 38.012 38.487 -0.361 0.000 1.012 249 N HN 0.248 nan 8.380 nan 0.000 0.423 250 V N 1.218 120.962 119.914 -0.285 0.000 2.287 250 V HA -0.248 3.886 4.120 0.023 0.000 0.248 250 V C 2.220 178.374 176.094 0.101 0.000 1.053 250 V CA 1.851 64.142 62.300 -0.014 0.000 1.027 250 V CB -0.895 30.921 31.823 -0.012 0.000 0.646 250 V HN 0.421 nan 8.190 nan 0.000 0.447 251 T N 0.266 114.875 114.554 0.091 0.000 2.684 251 T HA -0.185 4.179 4.350 0.023 0.000 0.267 251 T C 1.824 176.555 174.700 0.051 0.000 1.036 251 T CA 1.684 63.852 62.100 0.113 0.000 1.148 251 T CB -0.411 68.532 68.868 0.124 0.000 0.863 251 T HN 0.420 nan 8.240 nan 0.000 0.436 252 N N 1.258 119.972 118.700 0.023 0.000 2.289 252 N HA -0.086 4.667 4.740 0.023 0.000 0.184 252 N C 1.486 176.992 175.510 -0.007 0.000 1.016 252 N CA 0.877 53.929 53.050 0.003 0.000 0.872 252 N CB -0.360 38.126 38.487 -0.002 0.000 0.973 252 N HN 0.388 nan 8.380 nan 0.000 0.433 253 D N 0.201 120.606 120.400 0.007 0.000 2.117 253 D HA -0.099 4.554 4.640 0.023 0.000 0.198 253 D C 2.022 178.253 176.300 -0.116 0.000 0.982 253 D CA 0.526 54.497 54.000 -0.047 0.000 0.828 253 D CB -0.512 40.278 40.800 -0.017 0.000 0.967 253 D HN 0.204 nan 8.370 nan 0.000 0.464 254 c N 0.523 119.075 118.600 -0.080 0.000 2.446 254 c HA -0.031 4.552 4.570 0.023 0.000 0.277 254 c C 2.787 176.834 174.090 -0.071 0.000 1.275 254 c CA 0.274 56.545 56.329 -0.096 0.000 1.727 254 c CB -1.231 41.246 42.510 -0.055 0.000 2.010 254 c HN 0.281 nan 8.230 nan 0.000 0.486 255 L N 1.117 122.316 121.223 -0.040 0.000 2.191 255 L HA -0.077 4.277 4.340 0.023 0.000 0.212 255 L C 2.765 179.610 176.870 -0.041 0.000 1.103 255 L CA 1.437 56.258 54.840 -0.032 0.000 0.769 255 L CB -0.572 41.477 42.059 -0.017 0.000 0.908 255 L HN 0.463 nan 8.230 nan 0.000 0.438 256 A N -0.862 121.926 122.820 -0.053 0.000 2.169 256 A HA 0.165 4.499 4.320 0.023 0.000 0.212 256 A C 0.852 178.395 177.584 -0.069 0.000 1.153 256 A CA 0.196 52.198 52.037 -0.057 0.000 0.756 256 A CB 0.026 18.989 19.000 -0.061 0.000 0.813 256 A HN 0.122 nan 8.150 nan 0.000 0.471 257 V N 0.679 120.544 119.914 -0.081 0.000 2.357 257 V HA 0.166 4.300 4.120 0.023 0.000 0.284 257 V C 1.089 177.151 176.094 -0.052 0.000 1.018 257 V CA -0.069 62.182 62.300 -0.081 0.000 0.841 257 V CB 1.112 32.862 31.823 -0.121 0.000 0.991 257 V HN 0.403 nan 8.190 nan 0.000 0.437 258 S N 3.898 119.577 115.700 -0.035 0.000 2.387 258 S HA -0.149 4.334 4.470 0.023 0.000 0.230 258 S C 1.626 176.222 174.600 -0.006 0.000 1.035 258 S CA 1.457 59.647 58.200 -0.018 0.000 1.014 258 S CB -0.185 63.010 63.200 -0.010 0.000 0.836 258 S HN 0.719 nan 8.310 nan 0.000 0.466 259 R N -0.101 120.399 120.500 0.000 0.000 2.391 259 R HA 0.198 4.552 4.340 0.023 0.000 0.249 259 R C -0.084 176.228 176.300 0.020 0.000 0.957 259 R CA -0.180 55.934 56.100 0.023 0.000 1.093 259 R CB -0.265 30.062 30.300 0.046 0.000 1.156 259 R HN 0.246 nan 8.270 nan 0.000 0.526 260 c N 1.655 120.244 118.600 -0.018 0.000 2.289 260 c HA 0.224 4.807 4.570 0.023 0.000 0.340 260 c C 1.870 175.923 174.090 -0.061 0.000 1.152 260 c CA -0.666 55.639 56.329 -0.041 0.000 1.650 260 c CB -1.080 41.376 42.510 -0.089 0.000 2.203 260 c HN 0.578 nan 8.230 nan 0.000 0.511 261 L N 5.192 126.393 121.223 -0.036 0.000 2.131 261 L HA 0.203 4.557 4.340 0.023 0.000 0.210 261 L C 1.565 178.196 176.870 -0.398 0.000 1.092 261 L CA 1.287 56.098 54.840 -0.049 0.000 0.759 261 L CB -0.695 41.458 42.059 0.156 0.000 0.903 261 L HN 0.935 nan 8.230 nan 0.000 0.435 262 G N -0.799 107.629 108.800 -0.621 0.000 2.324 262 G HA2 0.361 4.335 3.960 0.023 0.000 0.293 262 G HA3 0.361 4.335 3.960 0.023 0.000 0.293 262 G C -1.809 172.664 174.900 -0.712 0.000 1.297 262 G CA -0.812 43.635 45.100 -1.088 0.000 0.853 262 G HN -0.095 nan 8.290 nan 0.000 0.535 263 I N 0.272 120.461 120.570 -0.636 0.000 2.545 263 I HA 0.556 4.740 4.170 0.023 0.000 0.292 263 I C -0.329 175.521 176.117 -0.446 0.000 1.040 263 I CA -0.676 60.359 61.300 -0.441 0.000 1.068 263 I CB 2.730 40.411 38.000 -0.532 0.000 1.251 263 I HN 0.384 nan 8.210 nan 0.000 0.424 264 T N 5.219 119.673 114.554 -0.167 0.000 2.792 264 T HA 0.467 4.830 4.350 0.023 0.000 0.280 264 T C -0.327 174.356 174.700 -0.029 0.000 0.990 264 T CA -0.542 61.508 62.100 -0.083 0.000 0.960 264 T CB 1.491 70.400 68.868 0.069 0.000 0.939 264 T HN 0.374 nan 8.240 nan 0.000 0.439 265 V N 1.209 121.131 119.914 0.013 0.000 2.567 265 V HA 0.492 4.626 4.120 0.023 0.000 0.289 265 V C 0.133 176.339 176.094 0.187 0.000 1.049 265 V CA -1.125 61.291 62.300 0.193 0.000 0.969 265 V CB 1.327 33.372 31.823 0.370 0.000 0.995 265 V HN 0.983 nan 8.190 nan 0.000 0.471 266 W N 5.143 126.461 121.300 0.030 0.000 1.664 266 W HA 0.564 5.236 4.660 0.020 0.000 0.428 266 W C 0.516 177.065 176.519 0.051 0.000 0.726 266 W CA 0.747 58.100 57.345 0.013 0.000 1.774 266 W CB 0.110 29.604 29.460 0.056 0.000 1.801 266 W HN 1.261 nan 8.180 nan 0.000 0.243 267 G N 0.333 109.027 108.800 -0.177 0.000 2.357 267 G HA2 -0.086 3.888 3.960 0.023 0.000 0.643 267 G HA3 -0.086 3.888 3.960 0.023 0.000 0.643 267 G C -0.683 174.228 174.900 0.019 0.000 1.358 267 G CA -0.620 44.407 45.100 -0.121 0.000 0.986 267 G HN 0.082 nan 8.290 nan 0.000 0.620 268 V N 0.404 120.368 119.914 0.083 0.000 2.543 268 V HA 0.319 4.453 4.120 0.023 0.000 0.232 268 V C 1.619 177.897 176.094 0.306 0.000 1.087 268 V CA 1.413 63.822 62.300 0.181 0.000 1.113 268 V CB -0.503 31.298 31.823 -0.038 0.000 0.779 268 V HN 0.704 nan 8.190 nan 0.000 0.495 269 R N 0.804 121.440 120.500 0.227 0.000 2.532 269 R HA 0.224 4.578 4.340 0.023 0.000 0.272 269 R C 0.850 177.263 176.300 0.189 0.000 1.032 269 R CA -0.504 55.735 56.100 0.231 0.000 1.089 269 R CB 0.504 30.902 30.300 0.164 0.000 1.098 269 R HN 0.240 nan 8.270 nan 0.000 0.526 270 D N 0.450 120.952 120.400 0.171 0.000 2.123 270 D HA -0.160 4.494 4.640 0.023 0.000 0.196 270 D C 1.661 178.025 176.300 0.107 0.000 0.992 270 D CA 2.023 56.106 54.000 0.139 0.000 0.833 270 D CB -0.147 40.724 40.800 0.119 0.000 0.954 270 D HN 0.549 nan 8.370 nan 0.000 0.455 271 S N -0.026 115.727 115.700 0.088 0.000 2.507 271 S HA -0.092 4.392 4.470 0.023 0.000 0.235 271 S C 1.184 175.808 174.600 0.041 0.000 0.988 271 S CA 0.605 58.839 58.200 0.057 0.000 0.944 271 S CB 0.084 63.309 63.200 0.041 0.000 0.762 271 S HN 0.082 nan 8.310 nan 0.000 0.526 272 D N 1.430 121.864 120.400 0.058 0.000 2.349 272 D HA 0.157 4.810 4.640 0.023 0.000 0.215 272 D C 0.665 176.985 176.300 0.032 0.000 1.016 272 D CA 0.288 54.304 54.000 0.027 0.000 0.870 272 D CB 0.267 41.117 40.800 0.084 0.000 0.917 272 D HN 0.441 nan 8.370 nan 0.000 0.524 273 S N -1.022 114.722 115.700 0.073 0.000 2.616 273 S HA 0.306 4.790 4.470 0.023 0.000 0.277 273 S C 1.240 175.897 174.600 0.095 0.000 1.234 273 S CA -0.388 57.875 58.200 0.105 0.000 1.028 273 S CB 0.744 64.032 63.200 0.146 0.000 0.988 273 S HN 0.398 nan 8.310 nan 0.000 0.522 274 W N 1.693 123.067 121.300 0.123 0.000 2.425 274 W HA 0.179 4.853 4.660 0.023 0.000 0.277 274 W C 2.165 178.723 176.519 0.064 0.000 1.231 274 W CA 0.661 58.057 57.345 0.086 0.000 1.248 274 W CB -1.270 28.245 29.460 0.092 0.000 1.117 274 W HN 1.020 nan 8.180 nan 0.000 0.568 275 R N 1.078 121.626 120.500 0.079 0.000 2.721 275 R HA 0.352 4.706 4.340 0.023 0.000 0.296 275 R C 1.678 178.025 176.300 0.079 0.000 1.174 275 R CA 0.945 57.084 56.100 0.065 0.000 1.129 275 R CB -1.472 28.865 30.300 0.062 0.000 1.316 275 R HN 0.899 nan 8.270 nan 0.000 0.571 276 S N 0.990 116.735 115.700 0.074 0.000 2.402 276 S HA -0.259 4.224 4.470 0.023 0.000 0.233 276 S C 1.797 176.436 174.600 0.066 0.000 1.030 276 S CA 1.429 59.674 58.200 0.075 0.000 1.003 276 S CB 0.000 63.236 63.200 0.060 0.000 0.813 276 S HN 0.758 nan 8.310 nan 0.000 0.477 277 E N 1.894 122.127 120.200 0.055 0.000 2.204 277 E HA -0.222 4.141 4.350 0.023 0.000 0.195 277 E C 1.516 178.150 176.600 0.056 0.000 0.990 277 E CA 1.189 57.618 56.400 0.049 0.000 0.821 277 E CB -0.704 29.020 29.700 0.039 0.000 0.750 277 E HN 0.819 nan 8.360 nan 0.000 0.477 278 Q N 1.059 120.898 119.800 0.066 0.000 2.320 278 Q HA 0.037 4.390 4.340 0.023 0.000 0.201 278 Q C -0.124 175.932 176.000 0.094 0.000 0.910 278 Q CA 0.601 56.449 55.803 0.075 0.000 0.946 278 Q CB -0.019 28.765 28.738 0.077 0.000 1.062 278 Q HN 0.461 nan 8.270 nan 0.000 0.503 279 T N -0.181 114.430 114.554 0.096 0.000 2.980 279 T HA -0.120 4.243 4.350 0.023 0.000 0.455 279 T C -2.207 172.579 174.700 0.144 0.000 0.775 279 T CA 0.379 62.545 62.100 0.110 0.000 2.318 279 T CB -0.666 68.256 68.868 0.090 0.000 1.636 279 T HN 0.220 nan 8.240 nan 0.000 0.543 280 P HA 0.431 nan 4.420 nan 0.000 0.282 280 P C 0.468 177.968 177.300 0.332 0.000 1.373 280 P CA -0.355 62.886 63.100 0.235 0.000 1.001 280 P CB 0.522 32.344 31.700 0.204 0.000 1.489 281 L N -0.894 120.490 121.223 0.268 0.000 2.341 281 L HA 0.433 4.786 4.340 0.023 0.000 0.267 281 L C 1.814 178.753 176.870 0.115 0.000 1.022 281 L CA -1.089 53.911 54.840 0.267 0.000 0.844 281 L CB 0.827 43.046 42.059 0.266 0.000 1.436 281 L HN -0.305 nan 8.230 nan 0.000 0.483 282 L N -0.564 120.689 121.223 0.050 0.000 2.529 282 L HA 0.197 4.551 4.340 0.023 0.000 0.223 282 L C -0.445 176.209 176.870 -0.361 0.000 1.113 282 L CA 0.428 55.139 54.840 -0.215 0.000 0.861 282 L CB 0.049 41.939 42.059 -0.282 0.000 1.012 282 L HN 0.231 nan 8.230 nan 0.000 0.461 283 F N -0.390 119.603 119.950 0.071 0.000 2.508 283 F HA 0.350 4.887 4.527 0.016 0.000 0.325 283 F C 0.712 176.535 175.800 0.037 0.000 1.090 283 F CA -0.986 57.031 58.000 0.028 0.000 0.945 283 F CB 0.911 39.929 39.000 0.030 0.000 1.156 283 F HN -0.141 nan 8.300 nan 0.000 0.463 284 N N 1.274 120.086 118.700 0.187 0.000 2.317 284 N HA 0.011 4.765 4.740 0.023 0.000 0.245 284 N C 0.642 176.230 175.510 0.131 0.000 1.294 284 N CA -0.084 53.039 53.050 0.123 0.000 0.924 284 N CB 0.443 38.976 38.487 0.076 0.000 1.186 284 N HN 0.583 nan 8.380 nan 0.000 0.495 285 N N 0.943 119.698 118.700 0.091 0.000 2.289 285 N HA -0.151 4.602 4.740 0.023 0.000 0.184 285 N C 0.628 176.174 175.510 0.060 0.000 1.016 285 N CA 1.038 54.132 53.050 0.074 0.000 0.872 285 N CB -0.290 38.229 38.487 0.053 0.000 0.973 285 N HN 0.609 nan 8.380 nan 0.000 0.433 286 D N -1.273 119.160 120.400 0.055 0.000 2.328 286 D HA 0.133 4.787 4.640 0.023 0.000 0.226 286 D C 1.209 177.533 176.300 0.040 0.000 1.066 286 D CA 0.529 54.552 54.000 0.039 0.000 0.861 286 D CB -0.327 40.490 40.800 0.030 0.000 0.912 286 D HN 0.222 nan 8.370 nan 0.000 0.521 287 G N 0.193 109.033 108.800 0.066 0.000 2.195 287 G HA2 -0.293 3.681 3.960 0.023 0.000 0.246 287 G HA3 -0.293 3.681 3.960 0.023 0.000 0.246 287 G C 0.436 175.414 174.900 0.131 0.000 0.984 287 G CA 0.382 45.513 45.100 0.052 0.000 0.633 287 G HN 0.835 nan 8.290 nan 0.000 0.525 288 S N -0.091 115.676 115.700 0.111 0.000 2.585 288 S HA 0.598 5.082 4.470 0.023 0.000 0.273 288 S C 0.233 174.883 174.600 0.083 0.000 1.339 288 S CA -0.034 58.212 58.200 0.076 0.000 1.028 288 S CB 1.423 64.638 63.200 0.024 0.000 0.906 288 S HN 0.477 nan 8.310 nan 0.000 0.528 289 K N 1.737 122.092 120.400 -0.076 0.000 2.276 289 K HA 0.283 4.617 4.320 0.023 0.000 0.283 289 K C 0.291 176.789 176.600 -0.171 0.000 1.044 289 K CA -0.393 55.706 56.287 -0.314 0.000 0.944 289 K CB 0.782 32.961 32.500 -0.534 0.000 1.012 289 K HN 0.542 nan 8.250 nan 0.000 0.472 290 K N 0.614 120.908 120.400 -0.177 0.000 2.761 290 K HA 0.231 4.565 4.320 0.023 0.000 0.286 290 K C 1.252 177.813 176.600 -0.064 0.000 1.019 290 K CA -0.189 56.047 56.287 -0.086 0.000 1.070 290 K CB 0.332 32.788 32.500 -0.073 0.000 1.387 290 K HN 0.621 nan 8.250 nan 0.000 0.509 291 A N 0.377 123.173 122.820 -0.039 0.000 1.970 291 A HA -0.008 4.325 4.320 0.023 0.000 0.216 291 A C 2.103 179.658 177.584 -0.048 0.000 1.170 291 A CA 1.601 53.621 52.037 -0.028 0.000 0.645 291 A CB -0.790 18.205 19.000 -0.008 0.000 0.816 291 A HN 0.668 nan 8.150 nan 0.000 0.447 292 A N -1.193 121.581 122.820 -0.077 0.000 1.933 292 A HA -0.102 4.231 4.320 0.023 0.000 0.218 292 A C 2.062 179.486 177.584 -0.267 0.000 1.175 292 A CA 1.585 53.529 52.037 -0.155 0.000 0.628 292 A CB -0.806 18.049 19.000 -0.242 0.000 0.814 292 A HN 0.710 nan 8.150 nan 0.000 0.444 293 Y N 1.300 121.367 120.300 -0.387 0.000 2.097 293 Y HA -0.244 4.320 4.550 0.022 0.000 0.282 293 Y C 2.661 178.379 175.900 -0.304 0.000 1.152 293 Y CA 2.582 60.417 58.100 -0.441 0.000 1.136 293 Y CB -0.788 37.331 38.460 -0.568 0.000 0.975 293 Y HN 0.308 nan 8.280 nan 0.000 0.498 294 T N 0.856 115.397 114.554 -0.023 0.000 2.699 294 T HA -0.272 4.091 4.350 0.023 0.000 0.268 294 T C 2.068 176.674 174.700 -0.157 0.000 1.036 294 T CA 1.611 63.678 62.100 -0.056 0.000 1.147 294 T CB -0.871 68.000 68.868 0.005 0.000 0.862 294 T HN 0.538 nan 8.240 nan 0.000 0.446 295 A N 0.908 123.645 122.820 -0.137 0.000 1.877 295 A HA -0.056 4.277 4.320 0.023 0.000 0.216 295 A C 2.615 180.105 177.584 -0.157 0.000 1.186 295 A CA 1.509 53.479 52.037 -0.111 0.000 0.620 295 A CB -1.041 17.925 19.000 -0.056 0.000 0.822 295 A HN 0.357 nan 8.150 nan 0.000 0.443 296 V N -0.276 119.492 119.914 -0.243 0.000 2.295 296 V HA -0.242 3.892 4.120 0.023 0.000 0.246 296 V C 2.501 178.383 176.094 -0.354 0.000 1.049 296 V CA 1.996 64.134 62.300 -0.271 0.000 1.024 296 V CB -0.861 30.735 31.823 -0.377 0.000 0.648 296 V HN 0.579 nan 8.190 nan 0.000 0.447 297 L N 0.520 121.429 121.223 -0.523 0.000 2.012 297 L HA -0.201 4.153 4.340 0.023 0.000 0.210 297 L C 2.078 178.807 176.870 -0.235 0.000 1.073 297 L CA 2.189 56.760 54.840 -0.448 0.000 0.748 297 L CB -0.932 40.817 42.059 -0.518 0.000 0.891 297 L HN 0.309 nan 8.230 nan 0.000 0.431 298 D N -0.219 120.072 120.400 -0.182 0.000 2.123 298 D HA -0.175 4.479 4.640 0.023 0.000 0.196 298 D C 2.218 178.464 176.300 -0.089 0.000 0.992 298 D CA 1.598 55.533 54.000 -0.108 0.000 0.833 298 D CB -0.331 40.419 40.800 -0.083 0.000 0.954 298 D HN 0.501 nan 8.370 nan 0.000 0.455 299 A N 0.464 123.229 122.820 -0.090 0.000 1.902 299 A HA -0.129 4.205 4.320 0.023 0.000 0.217 299 A C 2.349 179.901 177.584 -0.053 0.000 1.181 299 A CA 0.996 52.998 52.037 -0.058 0.000 0.623 299 A CB -0.816 18.160 19.000 -0.041 0.000 0.818 299 A HN 0.234 nan 8.150 nan 0.000 0.443 300 L N -0.310 120.867 121.223 -0.077 0.000 2.131 300 L HA -0.151 4.203 4.340 0.023 0.000 0.210 300 L C 1.725 178.564 176.870 -0.052 0.000 1.092 300 L CA 0.954 55.759 54.840 -0.057 0.000 0.759 300 L CB -0.487 41.518 42.059 -0.089 0.000 0.903 300 L HN 0.350 nan 8.230 nan 0.000 0.435 301 N N -0.005 118.656 118.700 -0.065 0.000 2.467 301 N HA 0.073 4.827 4.740 0.023 0.000 0.184 301 N C 0.935 176.423 175.510 -0.037 0.000 1.106 301 N CA 0.878 53.899 53.050 -0.050 0.000 0.892 301 N CB 0.345 38.798 38.487 -0.057 0.000 0.969 301 N HN 0.362 nan 8.380 nan 0.000 0.454 302 G N 0.000 108.778 108.800 -0.036 0.000 5.446 302 G HA2 0.000 3.974 3.960 0.023 0.000 0.244 302 G HA3 0.000 3.974 3.960 0.023 0.000 0.244 302 G CA 0.000 45.083 45.100 -0.028 0.000 0.502 302 G HN 0.000 nan 8.290 nan 0.000 0.925