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 2c2n_1_A DATA FIRST_RESID 23 DATA SEQUENCE MGQCSVLLFP GQGSQVVGMG RGLLNYPRVR ELYAAARRVL GYDLLELSLH DATA SEQUENCE GPQETLDRTV HCQPAIFVAS LAAVEKLHHL QPSVIENCVA AAGFSVGEFA DATA SEQUENCE ALVFAGAMEF AEGLYAVKIR AEAMQEASEA VPSGMLSVLG QPQSKFNFAC DATA SEQUENCE LEAREHCKSL GIENPVCEVS NYLFPDCRVI SGHQEALRFL QKNSSKFHFR DATA SEQUENCE RTRMLPVSGA FHTRLMEPAV EPLTQALKAV DIKKPLVSVY SNVHGHRYRH DATA SEQUENCE PGHIHKLLAQ QLVSPVKWEQ TMHAIYERKK GRGFPQTFEV GPGRQLGAIL DATA SEQUENCE KSCNMQAWKS YSAVDVL 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 23 M HA 0.000 nan 4.480 nan 0.000 0.227 23 M C 0.000 176.315 176.300 0.026 0.000 1.140 23 M CA 0.000 55.311 55.300 0.018 0.000 0.988 23 M CB 0.000 32.610 32.600 0.017 0.000 1.302 24 G N 1.222 110.038 108.800 0.027 0.000 2.305 24 G HA2 0.389 4.349 3.960 -0.000 0.000 0.243 24 G HA3 0.389 4.349 3.960 -0.000 0.000 0.243 24 G C -0.898 174.029 174.900 0.045 0.000 1.288 24 G CA 0.206 45.327 45.100 0.035 0.000 0.901 24 G HN 0.761 nan 8.290 nan 0.000 0.516 25 Q N 0.740 120.575 119.800 0.060 0.000 2.309 25 Q HA 0.463 4.803 4.340 -0.000 0.000 0.264 25 Q C 0.530 176.583 176.000 0.088 0.000 1.008 25 Q CA -0.761 55.086 55.803 0.074 0.000 0.853 25 Q CB 1.219 30.007 28.738 0.084 0.000 1.314 25 Q HN 0.880 nan 8.270 nan 0.000 0.448 26 C N 1.500 120.852 119.300 0.086 0.000 2.745 26 C HA 0.791 5.251 4.460 -0.000 0.000 0.387 26 C C 0.346 175.416 174.990 0.133 0.000 1.312 26 C CA -0.303 58.773 59.018 0.096 0.000 2.204 26 C CB -0.421 27.366 27.740 0.077 0.000 2.686 26 C HN 0.839 nan 8.230 nan 0.000 0.705 27 S N 0.332 116.122 115.700 0.151 0.000 2.570 27 S HA 0.790 5.260 4.470 -0.000 0.000 0.286 27 S C -1.200 173.509 174.600 0.181 0.000 1.099 27 S CA -0.645 57.677 58.200 0.204 0.000 0.913 27 S CB 1.397 64.748 63.200 0.252 0.000 1.085 27 S HN 1.019 nan 8.310 nan 0.000 0.480 28 V N 2.204 122.236 119.914 0.196 0.000 2.540 28 V HA 0.548 4.668 4.120 -0.000 0.000 0.302 28 V C -1.202 174.997 176.094 0.175 0.000 1.035 28 V CA -0.656 61.736 62.300 0.153 0.000 0.873 28 V CB 1.396 33.272 31.823 0.087 0.000 0.992 28 V HN 0.831 nan 8.190 nan 0.000 0.428 29 L N 5.841 127.140 121.223 0.128 0.000 2.307 29 L HA 0.611 4.951 4.340 -0.000 0.000 0.284 29 L C -0.399 176.504 176.870 0.055 0.000 1.023 29 L CA -0.006 54.818 54.840 -0.026 0.000 0.810 29 L CB 1.541 43.412 42.059 -0.314 0.000 1.231 29 L HN 0.446 nan 8.230 nan 0.000 0.423 30 L N 3.720 124.935 121.223 -0.013 0.000 2.341 30 L HA 0.531 4.870 4.340 -0.000 0.000 0.278 30 L C -1.104 175.749 176.870 -0.029 0.000 1.005 30 L CA -0.420 54.553 54.840 0.221 0.000 0.818 30 L CB 1.510 43.807 42.059 0.396 0.000 1.259 30 L HN 0.352 nan 8.230 nan 0.000 0.418 31 F N 3.342 123.451 119.950 0.265 0.000 2.402 31 F HA 0.457 4.984 4.527 -0.000 0.000 0.355 31 F C -2.022 173.885 175.800 0.179 0.000 1.123 31 F CA -2.135 55.977 58.000 0.186 0.000 1.021 31 F CB 1.393 40.502 39.000 0.182 0.000 1.160 31 F HN 0.234 nan 8.300 nan 0.000 0.451 32 P HA 0.299 nan 4.420 nan 0.000 0.273 32 P C -0.057 177.354 177.300 0.184 0.000 1.250 32 P CA -0.230 62.950 63.100 0.134 0.000 0.793 32 P CB 0.893 32.638 31.700 0.076 0.000 1.011 33 G N -1.028 107.835 108.800 0.105 0.000 3.042 33 G HA2 0.400 4.360 3.960 -0.000 0.000 0.278 33 G HA3 0.400 4.360 3.960 -0.000 0.000 0.278 33 G C -1.116 173.848 174.900 0.106 0.000 1.371 33 G CA -0.689 44.522 45.100 0.185 0.000 1.009 33 G HN 0.519 nan 8.290 nan 0.000 0.523 34 Q N -0.670 119.219 119.800 0.148 0.000 2.283 34 Q HA 0.364 4.704 4.340 -0.000 0.000 0.301 34 Q C 1.235 177.288 176.000 0.087 0.000 1.063 34 Q CA 1.885 57.763 55.803 0.124 0.000 0.952 34 Q CB 0.136 28.965 28.738 0.153 0.000 1.166 34 Q HN 1.492 nan 8.270 nan 0.000 0.381 35 G N 1.889 110.728 108.800 0.065 0.000 2.391 35 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.204 35 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.204 35 G C 0.744 175.646 174.900 0.005 0.000 1.012 35 G CA 0.363 45.476 45.100 0.021 0.000 0.651 35 G HN 0.924 nan 8.290 nan 0.000 0.494 36 S N 1.265 116.969 115.700 0.006 0.000 2.528 36 S HA 0.227 4.697 4.470 -0.000 0.000 0.219 36 S C 1.236 175.862 174.600 0.045 0.000 0.985 36 S CA 1.047 59.255 58.200 0.013 0.000 0.914 36 S CB -0.098 63.109 63.200 0.012 0.000 0.776 36 S HN 1.074 nan 8.310 nan 0.000 0.526 37 Q N 1.591 121.429 119.800 0.062 0.000 2.421 37 Q HA 0.506 4.846 4.340 -0.000 0.000 0.255 37 Q C -0.460 175.576 176.000 0.060 0.000 1.013 37 Q CA -0.328 55.520 55.803 0.076 0.000 0.895 37 Q CB 1.059 29.852 28.738 0.093 0.000 1.271 37 Q HN 0.260 nan 8.270 nan 0.000 0.460 38 V N 1.519 121.468 119.914 0.059 0.000 3.000 38 V HA 0.245 4.365 4.120 -0.000 0.000 0.300 38 V C -0.917 175.201 176.094 0.041 0.000 1.251 38 V CA -0.912 61.415 62.300 0.047 0.000 0.972 38 V CB 2.502 34.348 31.823 0.039 0.000 1.065 38 V HN 0.720 nan 8.190 nan 0.000 0.431 39 V N 6.359 126.294 119.914 0.035 0.000 2.557 39 V HA 0.481 4.601 4.120 -0.000 0.000 0.301 39 V C 1.601 177.701 176.094 0.009 0.000 1.026 39 V CA 1.982 64.296 62.300 0.023 0.000 1.137 39 V CB 0.288 32.130 31.823 0.031 0.000 0.917 39 V HN 1.808 nan 8.190 nan 0.000 0.484 40 G N 3.849 112.634 108.800 -0.025 0.000 2.218 40 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.216 40 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.216 40 G C 0.191 175.073 174.900 -0.030 0.000 0.994 40 G CA -0.012 45.064 45.100 -0.040 0.000 0.637 40 G HN 0.857 nan 8.290 nan 0.000 0.505 41 M N -0.244 119.357 119.600 0.001 0.000 2.239 41 M HA 0.511 4.991 4.480 -0.000 0.000 0.348 41 M C 1.434 177.749 176.300 0.025 0.000 1.239 41 M CA 1.405 56.725 55.300 0.035 0.000 1.114 41 M CB 1.098 33.741 32.600 0.072 0.000 1.641 41 M HN 1.599 nan 8.290 nan 0.000 0.453 42 G N 2.572 111.404 108.800 0.052 0.000 2.279 42 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.223 42 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.223 42 G C 0.999 175.888 174.900 -0.018 0.000 1.015 42 G CA 0.412 45.531 45.100 0.032 0.000 0.621 42 G HN 0.814 nan 8.290 nan 0.000 0.506 43 R N 0.919 121.399 120.500 -0.033 0.000 2.105 43 R HA 0.044 4.384 4.340 -0.000 0.000 0.239 43 R C 2.529 178.846 176.300 0.029 0.000 1.135 43 R CA 2.160 58.244 56.100 -0.027 0.000 0.967 43 R CB -0.633 29.653 30.300 -0.023 0.000 0.861 43 R HN 0.486 nan 8.270 nan 0.000 0.442 44 G N -0.775 108.060 108.800 0.058 0.000 3.088 44 G HA2 0.055 4.015 3.960 -0.000 0.000 0.212 44 G HA3 0.055 4.015 3.960 -0.000 0.000 0.212 44 G C 0.940 175.956 174.900 0.192 0.000 1.173 44 G CA -0.112 45.054 45.100 0.110 0.000 0.779 44 G HN 0.224 nan 8.290 nan 0.000 0.540 45 L N -0.842 120.484 121.223 0.172 0.000 2.642 45 L HA 0.327 4.667 4.340 -0.000 0.000 0.233 45 L C 2.322 179.357 176.870 0.274 0.000 1.077 45 L CA -0.023 54.965 54.840 0.247 0.000 0.879 45 L CB 0.019 42.183 42.059 0.174 0.000 1.151 45 L HN 0.093 nan 8.230 nan 0.000 0.495 46 L N 0.514 121.817 121.223 0.133 0.000 2.201 46 L HA -0.122 4.218 4.340 -0.000 0.000 0.212 46 L C 1.742 178.622 176.870 0.016 0.000 1.105 46 L CA 0.840 55.716 54.840 0.059 0.000 0.775 46 L CB -0.354 41.697 42.059 -0.014 0.000 0.913 46 L HN 0.386 nan 8.230 nan 0.000 0.440 47 N N -1.186 117.485 118.700 -0.048 0.000 2.467 47 N HA -0.038 4.702 4.740 -0.000 0.000 0.184 47 N C -0.170 175.092 175.510 -0.413 0.000 1.106 47 N CA 0.433 53.337 53.050 -0.243 0.000 0.892 47 N CB 0.044 38.324 38.487 -0.346 0.000 0.969 47 N HN 0.230 nan 8.380 nan 0.000 0.454 48 Y N 1.021 121.264 120.300 -0.094 0.000 2.304 48 Y HA 0.300 4.850 4.550 -0.000 0.000 0.328 48 Y C -1.770 174.060 175.900 -0.116 0.000 1.123 48 Y CA -2.328 55.675 58.100 -0.163 0.000 1.218 48 Y CB 0.357 38.755 38.460 -0.103 0.000 1.207 48 Y HN -0.098 nan 8.280 nan 0.000 0.495 49 P HA 0.067 nan 4.420 nan 0.000 0.265 49 P C -0.234 177.097 177.300 0.052 0.000 1.187 49 P CA 0.624 63.729 63.100 0.008 0.000 0.766 49 P CB 0.475 32.196 31.700 0.035 0.000 0.820 50 R N -0.132 120.383 120.500 0.026 0.000 3.603 50 R HA -0.173 4.167 4.340 -0.000 0.000 0.479 50 R C 1.151 177.448 176.300 -0.005 0.000 0.745 50 R CA 0.881 56.982 56.100 0.001 0.000 1.476 50 R CB -2.532 27.764 30.300 -0.006 0.000 2.147 50 R HN 0.252 nan 8.270 nan 0.000 0.447 51 V N 0.902 120.847 119.914 0.051 0.000 2.307 51 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 51 V C 2.356 178.548 176.094 0.164 0.000 1.045 51 V CA 2.239 64.602 62.300 0.105 0.000 1.024 51 V CB -0.446 31.484 31.823 0.177 0.000 0.651 51 V HN 0.308 nan 8.190 nan 0.000 0.449 52 R N 0.019 120.591 120.500 0.121 0.000 2.096 52 R HA -0.203 4.136 4.340 -0.000 0.000 0.235 52 R C 2.302 178.663 176.300 0.101 0.000 1.127 52 R CA 1.721 57.896 56.100 0.124 0.000 0.968 52 R CB -0.337 29.997 30.300 0.057 0.000 0.861 52 R HN 0.561 nan 8.270 nan 0.000 0.440 53 E N 0.879 121.099 120.200 0.033 0.000 2.085 53 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 53 E C 1.991 178.543 176.600 -0.080 0.000 0.994 53 E CA 1.055 57.446 56.400 -0.016 0.000 0.801 53 E CB -0.209 29.466 29.700 -0.042 0.000 0.743 53 E HN 0.261 nan 8.360 nan 0.000 0.453 54 L N -0.543 120.577 121.223 -0.172 0.000 2.017 54 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 54 L C 2.201 178.967 176.870 -0.172 0.000 1.073 54 L CA 1.366 55.952 54.840 -0.423 0.000 0.745 54 L CB -0.481 41.246 42.059 -0.553 0.000 0.894 54 L HN 0.221 nan 8.230 nan 0.000 0.432 55 Y N -0.184 120.118 120.300 0.003 0.000 2.242 55 Y HA -0.197 4.353 4.550 -0.000 0.000 0.291 55 Y C 2.618 178.556 175.900 0.064 0.000 1.137 55 Y CA 1.120 59.263 58.100 0.071 0.000 1.181 55 Y CB -0.566 37.925 38.460 0.052 0.000 0.989 55 Y HN 0.136 nan 8.280 nan 0.000 0.527 56 A N -0.001 122.925 122.820 0.177 0.000 1.902 56 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 56 A C 2.437 180.082 177.584 0.103 0.000 1.181 56 A CA 1.858 53.962 52.037 0.113 0.000 0.623 56 A CB -1.222 17.822 19.000 0.073 0.000 0.818 56 A HN 0.396 nan 8.150 nan 0.000 0.443 57 A N -0.260 122.622 122.820 0.104 0.000 1.930 57 A HA 0.201 4.521 4.320 -0.000 0.000 0.217 57 A C 2.472 180.202 177.584 0.244 0.000 1.175 57 A CA 1.921 54.054 52.037 0.160 0.000 0.627 57 A CB -0.922 18.169 19.000 0.152 0.000 0.815 57 A HN 1.038 nan 8.150 nan 0.000 0.443 58 A N -0.178 122.814 122.820 0.287 0.000 1.902 58 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 58 A C 2.244 179.853 177.584 0.041 0.000 1.181 58 A CA 1.742 53.898 52.037 0.198 0.000 0.623 58 A CB -0.484 18.636 19.000 0.200 0.000 0.818 58 A HN 0.558 nan 8.150 nan 0.000 0.443 59 R N -0.460 120.071 120.500 0.052 0.000 2.092 59 R HA -0.098 4.242 4.340 -0.000 0.000 0.231 59 R C 2.361 178.652 176.300 -0.015 0.000 1.119 59 R CA 1.350 57.441 56.100 -0.014 0.000 0.970 59 R CB -0.222 30.104 30.300 0.043 0.000 0.864 59 R HN 0.535 nan 8.270 nan 0.000 0.440 60 R N -0.277 120.241 120.500 0.029 0.000 2.073 60 R HA -0.095 4.245 4.340 -0.000 0.000 0.234 60 R C 2.264 178.573 176.300 0.015 0.000 1.134 60 R CA 1.682 57.799 56.100 0.028 0.000 0.952 60 R CB -0.352 29.975 30.300 0.045 0.000 0.850 60 R HN 0.107 nan 8.270 nan 0.000 0.433 61 V N 1.246 121.170 119.914 0.017 0.000 2.427 61 V HA -0.185 3.935 4.120 -0.000 0.000 0.248 61 V C 2.139 178.224 176.094 -0.015 0.000 1.051 61 V CA 1.580 63.886 62.300 0.009 0.000 1.048 61 V CB -0.302 31.521 31.823 0.001 0.000 0.666 61 V HN 0.281 nan 8.190 nan 0.000 0.456 62 L N -0.488 120.675 121.223 -0.099 0.000 2.354 62 L HA 0.338 4.678 4.340 -0.000 0.000 0.212 62 L C 1.908 178.712 176.870 -0.109 0.000 1.091 62 L CA 0.982 55.705 54.840 -0.195 0.000 0.828 62 L CB -0.239 41.473 42.059 -0.578 0.000 0.973 62 L HN 0.516 nan 8.230 nan 0.000 0.461 63 G N -0.260 108.496 108.800 -0.074 0.000 2.176 63 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.253 63 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.253 63 G C 0.041 175.026 174.900 0.141 0.000 0.979 63 G CA 0.383 45.515 45.100 0.054 0.000 0.641 63 G HN 0.450 nan 8.290 nan 0.000 0.530 64 Y N -2.118 118.224 120.300 0.071 0.000 2.655 64 Y HA 0.746 5.296 4.550 0.000 0.000 0.336 64 Y C -0.693 175.249 175.900 0.070 0.000 1.154 64 Y CA -1.636 56.500 58.100 0.061 0.000 1.055 64 Y CB 0.795 39.286 38.460 0.053 0.000 1.295 64 Y HN -0.049 nan 8.280 nan 0.000 0.465 65 D N 1.999 122.553 120.400 0.257 0.000 2.470 65 D HA 0.058 4.698 4.640 -0.000 0.000 0.226 65 D C 0.574 177.004 176.300 0.217 0.000 1.196 65 D CA 0.082 54.178 54.000 0.161 0.000 0.979 65 D CB 0.915 41.793 40.800 0.129 0.000 1.059 65 D HN 0.735 nan 8.370 nan 0.000 0.515 66 L N 4.767 126.081 121.223 0.152 0.000 2.083 66 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 66 L C 1.865 178.866 176.870 0.219 0.000 1.083 66 L CA 1.352 56.335 54.840 0.238 0.000 0.752 66 L CB -0.485 41.690 42.059 0.194 0.000 0.899 66 L HN 0.413 nan 8.230 nan 0.000 0.433 67 L N -0.310 121.004 121.223 0.152 0.000 2.046 67 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 67 L C 2.466 179.271 176.870 -0.108 0.000 1.077 67 L CA 2.111 56.869 54.840 -0.137 0.000 0.747 67 L CB -0.824 41.044 42.059 -0.319 0.000 0.896 67 L HN 0.470 nan 8.230 nan 0.000 0.432 68 E N -0.571 119.627 120.200 -0.003 0.000 2.077 68 E HA -0.249 4.100 4.350 -0.000 0.000 0.193 68 E C 2.069 178.688 176.600 0.032 0.000 0.989 68 E CA 1.659 58.083 56.400 0.039 0.000 0.800 68 E CB -0.528 29.233 29.700 0.103 0.000 0.746 68 E HN 0.429 nan 8.360 nan 0.000 0.452 69 L N 0.015 121.268 121.223 0.050 0.000 2.056 69 L HA -0.044 4.296 4.340 -0.000 0.000 0.207 69 L C 2.150 179.028 176.870 0.014 0.000 1.078 69 L CA 1.909 56.766 54.840 0.028 0.000 0.749 69 L CB -0.708 41.360 42.059 0.014 0.000 0.901 69 L HN 0.057 nan 8.230 nan 0.000 0.433 70 S N -0.407 115.305 115.700 0.021 0.000 2.368 70 S HA -0.109 4.361 4.470 -0.000 0.000 0.225 70 S C 1.909 176.453 174.600 -0.093 0.000 1.030 70 S CA 1.670 59.876 58.200 0.011 0.000 0.999 70 S CB -0.394 62.841 63.200 0.059 0.000 0.844 70 S HN 0.451 nan 8.310 nan 0.000 0.459 71 L N -0.336 120.739 121.223 -0.246 0.000 2.179 71 L HA 0.020 4.360 4.340 -0.000 0.000 0.208 71 L C 1.623 178.200 176.870 -0.489 0.000 1.096 71 L CA 1.266 55.823 54.840 -0.472 0.000 0.779 71 L CB -0.242 41.274 42.059 -0.905 0.000 0.922 71 L HN 0.410 nan 8.230 nan 0.000 0.443 72 H N -1.877 117.192 119.070 -0.002 0.000 3.360 72 H HA 0.353 4.909 4.556 -0.000 0.000 0.262 72 H C 0.921 176.250 175.328 0.002 0.000 1.149 72 H CA 0.148 56.195 56.048 -0.001 0.000 1.181 72 H CB 0.996 30.755 29.762 -0.006 0.000 1.564 72 H HN 0.282 nan 8.280 nan 0.000 0.565 73 G N 1.293 110.140 108.800 0.078 0.000 2.615 73 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.218 73 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.218 73 G C -2.436 172.483 174.900 0.031 0.000 1.339 73 G CA -1.006 44.123 45.100 0.049 0.000 0.884 73 G HN 0.090 nan 8.290 nan 0.000 0.559 74 P HA 0.183 nan 4.420 nan 0.000 0.269 74 P C 0.851 178.166 177.300 0.025 0.000 1.215 74 P CA -0.019 63.093 63.100 0.021 0.000 0.780 74 P CB 0.801 32.508 31.700 0.011 0.000 0.898 75 Q N 2.244 122.063 119.800 0.032 0.000 2.050 75 Q HA -0.251 4.089 4.340 -0.000 0.000 0.202 75 Q C 1.697 177.722 176.000 0.042 0.000 0.980 75 Q CA 2.002 57.827 55.803 0.037 0.000 0.840 75 Q CB -0.174 28.585 28.738 0.034 0.000 0.898 75 Q HN 0.596 nan 8.270 nan 0.000 0.424 76 E N -0.812 119.410 120.200 0.037 0.000 2.150 76 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 76 E C 1.631 178.266 176.600 0.059 0.000 0.985 76 E CA 1.432 57.858 56.400 0.043 0.000 0.814 76 E CB 0.159 29.879 29.700 0.033 0.000 0.752 76 E HN 0.364 nan 8.360 nan 0.000 0.466 77 T N 1.385 115.970 114.554 0.052 0.000 2.737 77 T HA -0.146 4.204 4.350 -0.000 0.000 0.265 77 T C 1.717 176.493 174.700 0.126 0.000 1.038 77 T CA 1.026 63.172 62.100 0.076 0.000 1.144 77 T CB -0.252 68.612 68.868 -0.007 0.000 0.866 77 T HN 0.135 nan 8.240 nan 0.000 0.434 78 L N 1.680 122.945 121.223 0.071 0.000 2.131 78 L HA -0.061 4.279 4.340 -0.000 0.000 0.210 78 L C 1.479 178.428 176.870 0.131 0.000 1.092 78 L CA 1.785 56.686 54.840 0.101 0.000 0.759 78 L CB -0.653 41.448 42.059 0.070 0.000 0.903 78 L HN 0.069 nan 8.230 nan 0.000 0.435 79 D N -0.533 119.929 120.400 0.104 0.000 2.317 79 D HA -0.031 4.609 4.640 -0.000 0.000 0.211 79 D C 0.698 177.059 176.300 0.102 0.000 0.966 79 D CA 0.295 54.352 54.000 0.095 0.000 0.876 79 D CB -0.054 40.790 40.800 0.073 0.000 0.927 79 D HN 0.343 nan 8.370 nan 0.000 0.519 80 R N 0.712 121.278 120.500 0.110 0.000 2.585 80 R HA 0.029 4.369 4.340 -0.000 0.000 0.275 80 R C 1.357 177.676 176.300 0.033 0.000 1.018 80 R CA 0.180 56.321 56.100 0.068 0.000 1.072 80 R CB 0.413 30.744 30.300 0.050 0.000 0.953 80 R HN -0.032 nan 8.270 nan 0.000 0.419 81 T N 1.606 116.180 114.554 0.033 0.000 2.680 81 T HA -0.198 4.152 4.350 -0.000 0.000 0.268 81 T C 1.739 176.369 174.700 -0.117 0.000 1.033 81 T CA 1.665 63.753 62.100 -0.021 0.000 1.152 81 T CB -0.067 68.803 68.868 0.004 0.000 0.859 81 T HN 0.479 nan 8.240 nan 0.000 0.452 82 V N 0.809 120.603 119.914 -0.200 0.000 2.490 82 V HA -0.182 3.938 4.120 -0.000 0.000 0.250 82 V C 2.101 178.015 176.094 -0.300 0.000 1.061 82 V CA 1.779 63.890 62.300 -0.315 0.000 1.064 82 V CB -0.413 31.146 31.823 -0.441 0.000 0.670 82 V HN 0.616 nan 8.190 nan 0.000 0.461 83 H N -1.098 117.983 119.070 0.019 0.000 2.506 83 H HA 0.071 4.627 4.556 -0.000 0.000 0.289 83 H C 2.404 177.787 175.328 0.091 0.000 1.009 83 H CA 1.398 57.493 56.048 0.078 0.000 1.303 83 H CB -0.746 29.038 29.762 0.037 0.000 1.453 83 H HN 0.716 nan 8.280 nan 0.000 0.526 84 C N 0.915 120.313 119.300 0.163 0.000 2.446 84 C HA 0.025 4.485 4.460 -0.000 0.000 0.279 84 C C 2.340 177.398 174.990 0.113 0.000 1.366 84 C CA 0.186 59.288 59.018 0.140 0.000 1.763 84 C CB -0.634 27.175 27.740 0.114 0.000 1.929 84 C HN 0.400 nan 8.230 nan 0.000 0.509 85 Q N 1.935 121.767 119.800 0.052 0.000 1.993 85 Q HA -0.074 4.266 4.340 -0.000 0.000 0.202 85 Q C -0.004 176.029 176.000 0.055 0.000 0.984 85 Q CA 2.154 57.964 55.803 0.012 0.000 0.837 85 Q CB -1.098 27.572 28.738 -0.112 0.000 0.902 85 Q HN 0.533 nan 8.270 nan 0.000 0.423 86 P HA -0.137 nan 4.420 nan 0.000 0.218 86 P C 0.884 178.305 177.300 0.203 0.000 1.149 86 P CA 1.769 64.912 63.100 0.071 0.000 0.817 86 P CB -0.057 31.667 31.700 0.040 0.000 0.785 87 A N 0.186 123.134 122.820 0.215 0.000 1.908 87 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 87 A C 2.354 180.075 177.584 0.229 0.000 1.181 87 A CA 1.595 53.777 52.037 0.242 0.000 0.627 87 A CB -1.586 17.549 19.000 0.224 0.000 0.818 87 A HN 0.141 nan 8.150 nan 0.000 0.445 88 I N -2.035 118.660 120.570 0.209 0.000 2.353 88 I HA -0.172 3.998 4.170 -0.000 0.000 0.248 88 I C 2.317 178.578 176.117 0.240 0.000 1.119 88 I CA 1.289 62.710 61.300 0.202 0.000 1.417 88 I CB -0.314 37.796 38.000 0.183 0.000 1.078 88 I HN 0.468 nan 8.210 nan 0.000 0.421 89 F N 1.445 121.456 119.950 0.102 0.000 2.095 89 F HA -0.238 4.289 4.527 -0.000 0.000 0.298 89 F C 2.303 178.176 175.800 0.122 0.000 1.104 89 F CA 1.847 59.907 58.000 0.100 0.000 1.232 89 F CB -0.297 38.706 39.000 0.006 0.000 0.987 89 F HN -0.230 nan 8.300 nan 0.000 0.475 90 V N 0.494 120.536 119.914 0.212 0.000 2.379 90 V HA -0.212 3.908 4.120 -0.000 0.000 0.245 90 V C 2.720 178.772 176.094 -0.070 0.000 1.044 90 V CA 1.577 63.901 62.300 0.040 0.000 1.036 90 V CB -1.508 30.278 31.823 -0.061 0.000 0.664 90 V HN 0.497 nan 8.190 nan 0.000 0.453 91 A N -0.197 122.669 122.820 0.077 0.000 1.930 91 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 91 A C 2.476 180.113 177.584 0.089 0.000 1.175 91 A CA 2.084 54.209 52.037 0.147 0.000 0.627 91 A CB -0.561 18.559 19.000 0.199 0.000 0.815 91 A HN 0.504 nan 8.150 nan 0.000 0.443 92 S N -0.004 115.750 115.700 0.091 0.000 2.355 92 S HA -0.068 4.402 4.470 -0.000 0.000 0.222 92 S C 1.815 176.478 174.600 0.105 0.000 1.031 92 S CA 1.395 59.666 58.200 0.118 0.000 0.993 92 S CB -0.452 62.911 63.200 0.271 0.000 0.859 92 S HN 0.511 nan 8.310 nan 0.000 0.453 93 L N 1.258 122.501 121.223 0.032 0.000 2.083 93 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 93 L C 2.774 179.650 176.870 0.009 0.000 1.083 93 L CA 1.093 55.951 54.840 0.031 0.000 0.752 93 L CB -0.693 41.328 42.059 -0.062 0.000 0.899 93 L HN 0.322 nan 8.230 nan 0.000 0.433 94 A N 0.129 122.937 122.820 -0.019 0.000 1.908 94 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 94 A C 2.538 180.130 177.584 0.014 0.000 1.181 94 A CA 1.772 53.816 52.037 0.012 0.000 0.627 94 A CB -0.690 18.365 19.000 0.091 0.000 0.818 94 A HN 0.406 nan 8.150 nan 0.000 0.445 95 A N -0.628 122.194 122.820 0.004 0.000 1.972 95 A HA 0.018 4.338 4.320 -0.000 0.000 0.219 95 A C 2.196 179.729 177.584 -0.086 0.000 1.169 95 A CA 1.683 53.687 52.037 -0.055 0.000 0.635 95 A CB -0.834 18.133 19.000 -0.056 0.000 0.810 95 A HN 0.383 nan 8.150 nan 0.000 0.446 96 V N 0.334 120.226 119.914 -0.037 0.000 2.343 96 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 96 V C 2.563 178.677 176.094 0.033 0.000 1.051 96 V CA 2.132 64.425 62.300 -0.011 0.000 1.036 96 V CB -0.672 31.224 31.823 0.121 0.000 0.654 96 V HN 0.520 nan 8.190 nan 0.000 0.451 97 E N 0.236 120.459 120.200 0.038 0.000 2.077 97 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 97 E C 2.174 178.814 176.600 0.066 0.000 0.989 97 E CA 1.453 57.901 56.400 0.080 0.000 0.800 97 E CB -0.308 29.429 29.700 0.062 0.000 0.746 97 E HN 0.633 nan 8.360 nan 0.000 0.452 98 K N 0.650 120.989 120.400 -0.102 0.000 2.026 98 K HA -0.162 4.157 4.320 -0.000 0.000 0.208 98 K C 2.220 178.668 176.600 -0.254 0.000 1.048 98 K CA 0.972 57.009 56.287 -0.417 0.000 0.929 98 K CB -0.181 31.899 32.500 -0.701 0.000 0.713 98 K HN 0.018 nan 8.250 nan 0.000 0.439 99 L N 1.412 122.524 121.223 -0.186 0.000 2.046 99 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 99 L C 2.411 179.216 176.870 -0.108 0.000 1.077 99 L CA 1.960 56.681 54.840 -0.198 0.000 0.747 99 L CB -0.868 41.026 42.059 -0.275 0.000 0.896 99 L HN 0.395 nan 8.230 nan 0.000 0.432 100 H N -1.833 117.193 119.070 -0.074 0.000 2.353 100 H HA -0.250 4.306 4.556 -0.000 0.000 0.300 100 H C 2.196 177.535 175.328 0.017 0.000 1.090 100 H CA 2.056 58.095 56.048 -0.016 0.000 1.327 100 H CB 0.067 29.853 29.762 0.040 0.000 1.383 100 H HN 0.609 nan 8.280 nan 0.000 0.508 101 H N 0.273 119.304 119.070 -0.065 0.000 2.321 101 H HA -0.061 4.495 4.556 -0.000 0.000 0.300 101 H C 2.517 177.800 175.328 -0.076 0.000 1.087 101 H CA 1.987 58.007 56.048 -0.046 0.000 1.319 101 H CB -0.157 29.709 29.762 0.173 0.000 1.379 101 H HN 0.273 nan 8.280 nan 0.000 0.501 102 L N -0.806 120.387 121.223 -0.050 0.000 2.162 102 L HA 0.053 4.393 4.340 -0.000 0.000 0.205 102 L C 0.481 177.269 176.870 -0.137 0.000 1.086 102 L CA 0.831 55.628 54.840 -0.071 0.000 0.778 102 L CB 0.134 42.185 42.059 -0.013 0.000 0.928 102 L HN 0.304 nan 8.230 nan 0.000 0.446 103 Q N -0.543 119.152 119.800 -0.177 0.000 3.394 103 Q HA 0.166 4.506 4.340 -0.000 0.000 0.285 103 Q C -1.909 173.975 176.000 -0.194 0.000 0.866 103 Q CA -1.259 54.438 55.803 -0.176 0.000 0.844 103 Q CB 1.425 30.045 28.738 -0.197 0.000 1.472 103 Q HN 0.024 nan 8.270 nan 0.000 0.401 104 P HA -0.229 nan 4.420 nan 0.000 0.218 104 P C 1.442 178.703 177.300 -0.064 0.000 1.148 104 P CA 1.519 64.485 63.100 -0.223 0.000 0.822 104 P CB 0.207 31.701 31.700 -0.345 0.000 0.784 105 S N -0.703 114.957 115.700 -0.066 0.000 2.419 105 S HA -0.108 4.362 4.470 -0.000 0.000 0.235 105 S C 2.036 176.632 174.600 -0.007 0.000 1.019 105 S CA 1.214 59.403 58.200 -0.018 0.000 0.982 105 S CB -1.752 61.440 63.200 -0.014 0.000 0.789 105 S HN -0.025 nan 8.310 nan 0.000 0.490 106 V N 2.107 121.981 119.914 -0.068 0.000 2.343 106 V HA -0.110 4.009 4.120 -0.000 0.000 0.247 106 V C 2.512 178.591 176.094 -0.025 0.000 1.051 106 V CA 1.524 63.761 62.300 -0.106 0.000 1.036 106 V CB -0.620 30.941 31.823 -0.438 0.000 0.654 106 V HN 0.504 nan 8.190 nan 0.000 0.451 107 I N -0.012 120.571 120.570 0.021 0.000 2.286 107 I HA -0.148 4.022 4.170 -0.000 0.000 0.245 107 I C 2.449 178.677 176.117 0.184 0.000 1.104 107 I CA 1.362 62.770 61.300 0.179 0.000 1.397 107 I CB -1.249 36.914 38.000 0.272 0.000 1.072 107 I HN 0.442 nan 8.210 nan 0.000 0.417 108 E N 1.134 121.409 120.200 0.124 0.000 2.153 108 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 108 E C 1.032 177.682 176.600 0.084 0.000 0.988 108 E CA 1.012 57.467 56.400 0.091 0.000 0.811 108 E CB -0.108 29.632 29.700 0.067 0.000 0.746 108 E HN 0.466 nan 8.360 nan 0.000 0.466 109 N N 0.076 118.828 118.700 0.088 0.000 2.268 109 N HA 0.023 4.763 4.740 -0.000 0.000 0.204 109 N C -0.533 175.048 175.510 0.118 0.000 1.124 109 N CA -0.010 53.093 53.050 0.087 0.000 0.838 109 N CB -0.019 38.514 38.487 0.075 0.000 0.994 109 N HN 0.062 nan 8.380 nan 0.000 0.489 110 C N 1.784 121.180 119.300 0.160 0.000 2.638 110 C HA 0.137 4.597 4.460 -0.000 0.000 0.410 110 C C 2.043 177.142 174.990 0.181 0.000 1.404 110 C CA -0.344 58.801 59.018 0.213 0.000 1.651 110 C CB -0.875 27.086 27.740 0.368 0.000 2.495 110 C HN 0.381 nan 8.230 nan 0.000 0.606 111 V N 3.647 123.655 119.914 0.158 0.000 3.661 111 V HA 0.589 4.709 4.120 -0.000 0.000 0.271 111 V C 0.646 176.836 176.094 0.161 0.000 1.315 111 V CA 0.819 63.195 62.300 0.128 0.000 1.072 111 V CB -0.848 31.027 31.823 0.086 0.000 0.830 111 V HN 1.286 nan 8.190 nan 0.000 0.443 112 A N -0.285 122.656 122.820 0.202 0.000 2.594 112 A HA 0.939 5.259 4.320 -0.000 0.000 0.296 112 A C -0.771 176.987 177.584 0.291 0.000 1.061 112 A CA 0.028 52.218 52.037 0.254 0.000 0.689 112 A CB 1.298 20.409 19.000 0.185 0.000 1.280 112 A HN 1.573 nan 8.150 nan 0.000 0.406 113 A N 0.222 123.266 122.820 0.373 0.000 2.475 113 A HA 1.053 5.373 4.320 -0.000 0.000 0.301 113 A C -0.355 177.487 177.584 0.429 0.000 1.059 113 A CA -0.040 52.258 52.037 0.435 0.000 0.710 113 A CB 1.549 20.895 19.000 0.577 0.000 1.288 113 A HN 2.660 nan 8.150 nan 0.000 0.408 114 A N 0.282 123.391 122.820 0.482 0.000 2.520 114 A HA 0.872 5.192 4.320 -0.000 0.000 0.298 114 A C -0.227 177.784 177.584 0.712 0.000 1.051 114 A CA 0.012 52.344 52.037 0.491 0.000 0.690 114 A CB 1.581 20.733 19.000 0.253 0.000 1.281 114 A HN 2.169 nan 8.150 nan 0.000 0.402 115 G N -0.190 108.996 108.800 0.644 0.000 2.542 115 G HA2 0.564 4.524 3.960 -0.000 0.000 0.311 115 G HA3 0.564 4.524 3.960 -0.000 0.000 0.311 115 G C -1.308 173.865 174.900 0.455 0.000 1.298 115 G CA -0.543 44.903 45.100 0.577 0.000 0.973 115 G HN 0.754 nan 8.290 nan 0.000 0.487 116 F N 3.178 123.145 119.950 0.029 0.000 2.413 116 F HA 0.435 4.962 4.527 -0.000 0.000 0.359 116 F C 1.285 177.088 175.800 0.004 0.000 1.122 116 F CA 1.094 58.940 58.000 -0.257 0.000 1.160 116 F CB 0.947 39.557 39.000 -0.649 0.000 1.146 116 F HN 0.820 nan 8.300 nan 0.000 0.514 117 S N 3.155 118.814 115.700 -0.069 0.000 4.151 117 S HA -0.341 4.129 4.470 -0.000 0.000 0.603 117 S C 1.309 176.102 174.600 0.322 0.000 1.878 117 S CA 1.501 59.801 58.200 0.168 0.000 4.246 117 S CB -1.603 61.801 63.200 0.340 0.000 0.211 117 S HN 0.906 nan 8.310 nan 0.000 0.469 118 V N 3.214 123.318 119.914 0.318 0.000 2.568 118 V HA 0.041 4.161 4.120 -0.000 0.000 0.253 118 V C 2.559 178.914 176.094 0.435 0.000 1.072 118 V CA 3.137 65.639 62.300 0.336 0.000 1.084 118 V CB -1.363 30.552 31.823 0.152 0.000 0.676 118 V HN 1.034 nan 8.190 nan 0.000 0.469 119 G N -0.922 108.100 108.800 0.370 0.000 2.475 119 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.220 119 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.220 119 G C 1.380 176.468 174.900 0.313 0.000 1.125 119 G CA 0.894 46.223 45.100 0.380 0.000 0.755 119 G HN 0.602 nan 8.290 nan 0.000 0.565 120 E N -0.176 120.200 120.200 0.293 0.000 2.171 120 E HA -0.152 4.198 4.350 -0.000 0.000 0.197 120 E C 2.128 178.733 176.600 0.009 0.000 0.997 120 E CA 0.854 57.340 56.400 0.145 0.000 0.810 120 E CB -0.245 29.494 29.700 0.066 0.000 0.738 120 E HN 0.612 nan 8.360 nan 0.000 0.467 121 F N 0.750 120.785 119.950 0.141 0.000 2.113 121 F HA -0.129 4.398 4.527 -0.000 0.000 0.297 121 F C 2.563 178.507 175.800 0.239 0.000 1.103 121 F CA 0.965 59.070 58.000 0.176 0.000 1.248 121 F CB -0.433 38.651 39.000 0.140 0.000 0.999 121 F HN -0.006 nan 8.300 nan 0.000 0.475 122 A N 0.059 123.073 122.820 0.323 0.000 1.933 122 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 122 A C 2.359 179.596 177.584 -0.579 0.000 1.175 122 A CA 1.661 53.589 52.037 -0.182 0.000 0.628 122 A CB -1.237 17.654 19.000 -0.183 0.000 0.814 122 A HN 0.313 nan 8.150 nan 0.000 0.444 123 A N -0.392 121.999 122.820 -0.716 0.000 1.930 123 A HA 0.013 4.333 4.320 -0.000 0.000 0.217 123 A C 2.144 179.642 177.584 -0.144 0.000 1.175 123 A CA 1.399 52.992 52.037 -0.740 0.000 0.627 123 A CB -0.522 18.337 19.000 -0.236 0.000 0.815 123 A HN 0.461 nan 8.150 nan 0.000 0.443 124 L N -0.643 120.532 121.223 -0.081 0.000 2.093 124 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 124 L C 2.494 179.359 176.870 -0.008 0.000 1.085 124 L CA 0.780 55.590 54.840 -0.050 0.000 0.755 124 L CB -0.385 41.594 42.059 -0.133 0.000 0.904 124 L HN 0.243 nan 8.230 nan 0.000 0.435 125 V N -0.412 119.529 119.914 0.044 0.000 2.307 125 V HA -0.316 3.804 4.120 -0.000 0.000 0.245 125 V C 2.248 178.380 176.094 0.063 0.000 1.045 125 V CA 1.893 64.246 62.300 0.088 0.000 1.024 125 V CB -0.630 31.297 31.823 0.173 0.000 0.651 125 V HN 0.376 nan 8.190 nan 0.000 0.449 126 F N 2.020 121.918 119.950 -0.087 0.000 2.120 126 F HA -0.228 4.299 4.527 -0.000 0.000 0.300 126 F C 2.138 177.948 175.800 0.017 0.000 1.095 126 F CA 1.662 59.656 58.000 -0.011 0.000 1.249 126 F CB -0.504 38.523 39.000 0.044 0.000 0.995 126 F HN 0.079 nan 8.300 nan 0.000 0.480 127 A N -0.384 122.337 122.820 -0.164 0.000 2.235 127 A HA 0.327 4.647 4.320 -0.000 0.000 0.208 127 A C 1.910 179.382 177.584 -0.188 0.000 1.172 127 A CA 0.894 52.793 52.037 -0.229 0.000 0.786 127 A CB -1.506 17.490 19.000 -0.007 0.000 0.804 127 A HN 1.206 nan 8.150 nan 0.000 0.479 128 G N -2.249 106.463 108.800 -0.147 0.000 2.143 128 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.249 128 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.249 128 G C 1.080 175.943 174.900 -0.061 0.000 0.981 128 G CA 0.895 45.936 45.100 -0.098 0.000 0.665 128 G HN 1.373 nan 8.290 nan 0.000 0.528 129 A N -0.974 121.811 122.820 -0.059 0.000 1.968 129 A HA 0.636 4.956 4.320 -0.000 0.000 0.217 129 A C 1.272 178.834 177.584 -0.037 0.000 1.169 129 A CA 1.717 53.716 52.037 -0.062 0.000 0.638 129 A CB 0.043 18.981 19.000 -0.103 0.000 0.812 129 A HN 0.620 nan 8.150 nan 0.000 0.446 130 M N -0.359 119.239 119.600 -0.003 0.000 2.572 130 M HA 0.334 4.814 4.480 -0.000 0.000 0.299 130 M C -1.117 175.226 176.300 0.071 0.000 1.205 130 M CA -0.668 54.653 55.300 0.035 0.000 0.876 130 M CB 2.142 34.782 32.600 0.066 0.000 1.728 130 M HN 0.067 nan 8.290 nan 0.000 0.458 131 E N 0.734 120.984 120.200 0.083 0.000 2.349 131 E HA 0.097 4.447 4.350 -0.000 0.000 0.262 131 E C 0.340 177.064 176.600 0.207 0.000 1.088 131 E CA -0.052 56.425 56.400 0.127 0.000 0.899 131 E CB 1.021 30.779 29.700 0.098 0.000 1.044 131 E HN 0.600 nan 8.360 nan 0.000 0.420 132 F N 2.339 122.361 119.950 0.120 0.000 2.063 132 F HA -0.303 4.224 4.527 0.000 0.000 0.298 132 F C 1.993 177.928 175.800 0.225 0.000 1.109 132 F CA 2.491 60.614 58.000 0.204 0.000 1.212 132 F CB -0.179 38.891 39.000 0.117 0.000 0.973 132 F HN 0.555 nan 8.300 nan 0.000 0.480 133 A N -0.236 122.693 122.820 0.181 0.000 1.930 133 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 133 A C 2.086 179.654 177.584 -0.027 0.000 1.175 133 A CA 1.577 53.635 52.037 0.035 0.000 0.627 133 A CB -0.820 18.256 19.000 0.128 0.000 0.815 133 A HN 0.586 nan 8.150 nan 0.000 0.443 134 E N -0.485 119.731 120.200 0.025 0.000 2.038 134 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 134 E C 2.174 178.783 176.600 0.016 0.000 1.000 134 E CA 0.943 57.367 56.400 0.040 0.000 0.803 134 E CB -0.431 29.301 29.700 0.054 0.000 0.750 134 E HN 0.592 nan 8.360 nan 0.000 0.448 135 G N 1.479 110.281 108.800 0.003 0.000 2.418 135 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.217 135 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.217 135 G C 1.565 176.121 174.900 -0.573 0.000 1.158 135 G CA 0.640 45.709 45.100 -0.052 0.000 0.771 135 G HN 0.129 nan 8.290 nan 0.000 0.545 136 L N -0.587 120.206 121.223 -0.716 0.000 2.056 136 L HA 0.034 4.374 4.340 -0.000 0.000 0.207 136 L C 2.480 179.050 176.870 -0.500 0.000 1.078 136 L CA 1.589 55.870 54.840 -0.931 0.000 0.749 136 L CB -0.836 40.805 42.059 -0.695 0.000 0.901 136 L HN 0.335 nan 8.230 nan 0.000 0.433 137 Y N 0.375 120.457 120.300 -0.364 0.000 2.128 137 Y HA -0.265 4.285 4.550 0.000 0.000 0.284 137 Y C 2.382 178.123 175.900 -0.265 0.000 1.154 137 Y CA 1.878 59.831 58.100 -0.246 0.000 1.149 137 Y CB -0.759 37.609 38.460 -0.153 0.000 0.976 137 Y HN 0.249 nan 8.280 nan 0.000 0.505 138 A N -0.581 122.031 122.820 -0.347 0.000 1.877 138 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 138 A C 2.391 179.588 177.584 -0.645 0.000 1.186 138 A CA 2.152 53.946 52.037 -0.405 0.000 0.620 138 A CB -1.376 17.570 19.000 -0.089 0.000 0.822 138 A HN 0.342 nan 8.150 nan 0.000 0.443 139 V N 0.484 119.914 119.914 -0.806 0.000 2.332 139 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 139 V C 2.560 178.313 176.094 -0.568 0.000 1.055 139 V CA 2.440 64.225 62.300 -0.858 0.000 1.038 139 V CB -0.693 30.582 31.823 -0.914 0.000 0.651 139 V HN 0.721 nan 8.190 nan 0.000 0.450 140 K N 0.001 120.107 120.400 -0.491 0.000 2.009 140 K HA -0.208 4.112 4.320 -0.000 0.000 0.210 140 K C 2.141 178.525 176.600 -0.360 0.000 1.049 140 K CA 1.920 58.001 56.287 -0.343 0.000 0.929 140 K CB -0.187 32.145 32.500 -0.279 0.000 0.714 140 K HN 0.292 nan 8.250 nan 0.000 0.440 141 I N 1.537 121.809 120.570 -0.497 0.000 2.179 141 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 141 I C 2.635 178.559 176.117 -0.322 0.000 1.088 141 I CA 1.356 62.407 61.300 -0.415 0.000 1.357 141 I CB -1.325 36.359 38.000 -0.527 0.000 1.051 141 I HN 0.348 nan 8.210 nan 0.000 0.409 142 R N 1.072 121.347 120.500 -0.374 0.000 2.096 142 R HA -0.213 4.127 4.340 -0.000 0.000 0.240 142 R C 2.338 178.456 176.300 -0.302 0.000 1.139 142 R CA 2.156 58.056 56.100 -0.333 0.000 0.952 142 R CB -0.185 29.838 30.300 -0.462 0.000 0.854 142 R HN 0.339 nan 8.270 nan 0.000 0.436 143 A N 0.747 123.377 122.820 -0.317 0.000 1.873 143 A HA -0.161 4.159 4.320 -0.000 0.000 0.215 143 A C 1.945 179.398 177.584 -0.218 0.000 1.186 143 A CA 1.580 53.454 52.037 -0.272 0.000 0.616 143 A CB -0.448 18.407 19.000 -0.241 0.000 0.823 143 A HN 0.530 nan 8.150 nan 0.000 0.442 144 E N -0.249 119.832 120.200 -0.198 0.000 2.077 144 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 144 E C 2.275 178.797 176.600 -0.130 0.000 0.989 144 E CA 1.034 57.343 56.400 -0.152 0.000 0.800 144 E CB -0.272 29.348 29.700 -0.134 0.000 0.746 144 E HN 0.617 nan 8.360 nan 0.000 0.452 145 A N 0.745 123.478 122.820 -0.145 0.000 1.929 145 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 145 A C 2.109 179.631 177.584 -0.103 0.000 1.176 145 A CA 1.088 53.057 52.037 -0.113 0.000 0.628 145 A CB -0.336 18.593 19.000 -0.117 0.000 0.816 145 A HN 0.129 nan 8.150 nan 0.000 0.444 146 M N -1.017 118.495 119.600 -0.146 0.000 2.175 146 M HA -0.185 4.295 4.480 -0.000 0.000 0.264 146 M C 2.469 178.748 176.300 -0.035 0.000 1.063 146 M CA 1.805 57.025 55.300 -0.132 0.000 1.119 146 M CB -0.272 32.133 32.600 -0.324 0.000 1.377 146 M HN 0.658 nan 8.290 nan 0.000 0.415 147 Q N 0.756 120.517 119.800 -0.064 0.000 2.020 147 Q HA -0.259 4.081 4.340 -0.000 0.000 0.202 147 Q C 1.894 177.888 176.000 -0.010 0.000 0.982 147 Q CA 1.867 57.658 55.803 -0.020 0.000 0.838 147 Q CB -0.116 28.581 28.738 -0.068 0.000 0.899 147 Q HN 0.538 nan 8.270 nan 0.000 0.423 148 E N -0.512 119.668 120.200 -0.033 0.000 2.077 148 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 148 E C 1.836 178.430 176.600 -0.011 0.000 0.989 148 E CA 0.939 57.324 56.400 -0.024 0.000 0.800 148 E CB -0.138 29.542 29.700 -0.033 0.000 0.746 148 E HN 0.485 nan 8.360 nan 0.000 0.452 149 A N 0.467 123.282 122.820 -0.009 0.000 1.902 149 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 149 A C 2.344 179.935 177.584 0.012 0.000 1.181 149 A CA 1.772 53.809 52.037 0.000 0.000 0.623 149 A CB -0.535 18.464 19.000 -0.001 0.000 0.818 149 A HN 0.254 nan 8.150 nan 0.000 0.443 150 S N -0.138 115.587 115.700 0.041 0.000 2.400 150 S HA -0.171 4.299 4.470 -0.000 0.000 0.232 150 S C 1.651 176.254 174.600 0.004 0.000 1.025 150 S CA 1.551 59.772 58.200 0.036 0.000 0.993 150 S CB -0.309 62.946 63.200 0.092 0.000 0.808 150 S HN 0.739 nan 8.310 nan 0.000 0.478 151 E N 1.140 121.343 120.200 0.006 0.000 2.347 151 E HA 0.035 4.385 4.350 -0.000 0.000 0.196 151 E C 2.116 178.715 176.600 -0.001 0.000 1.008 151 E CA 0.619 57.019 56.400 0.000 0.000 0.852 151 E CB -0.159 29.540 29.700 -0.001 0.000 0.783 151 E HN 0.526 nan 8.360 nan 0.000 0.505 152 A N 0.805 123.623 122.820 -0.002 0.000 1.969 152 A HA 0.029 4.349 4.320 -0.000 0.000 0.218 152 A C 1.059 178.649 177.584 0.011 0.000 1.169 152 A CA 0.675 52.714 52.037 0.003 0.000 0.635 152 A CB 0.475 19.476 19.000 0.002 0.000 0.810 152 A HN 0.149 nan 8.150 nan 0.000 0.445 153 V N -0.766 119.149 119.914 0.003 0.000 3.077 153 V HA 0.448 4.568 4.120 -0.000 0.000 0.299 153 V C -3.110 172.981 176.094 -0.005 0.000 1.276 153 V CA -2.053 60.261 62.300 0.023 0.000 0.993 153 V CB 2.310 34.176 31.823 0.072 0.000 1.076 153 V HN 0.130 nan 8.190 nan 0.000 0.434 154 P HA 0.343 nan 4.420 nan 0.000 0.269 154 P C -0.964 176.318 177.300 -0.029 0.000 1.252 154 P CA 0.389 63.490 63.100 0.002 0.000 0.780 154 P CB 0.415 32.131 31.700 0.028 0.000 0.829 155 S N 2.026 117.674 115.700 -0.086 0.000 2.651 155 S HA 0.951 5.421 4.470 -0.000 0.000 0.279 155 S C -0.390 174.123 174.600 -0.146 0.000 1.148 155 S CA -0.559 57.558 58.200 -0.138 0.000 0.837 155 S CB 2.239 65.303 63.200 -0.228 0.000 1.138 155 S HN 0.518 nan 8.310 nan 0.000 0.478 156 G N -0.221 108.484 108.800 -0.158 0.000 2.561 156 G HA2 0.613 4.573 3.960 -0.000 0.000 0.310 156 G HA3 0.613 4.573 3.960 -0.000 0.000 0.310 156 G C -2.010 172.785 174.900 -0.175 0.000 1.292 156 G CA -0.949 44.042 45.100 -0.182 0.000 0.811 156 G HN 0.755 nan 8.290 nan 0.000 0.482 157 M N 0.292 119.799 119.600 -0.154 0.000 2.326 157 M HA 0.513 4.993 4.480 -0.000 0.000 0.292 157 M C -1.644 174.616 176.300 -0.067 0.000 1.081 157 M CA -0.631 54.602 55.300 -0.111 0.000 0.919 157 M CB 2.690 35.214 32.600 -0.126 0.000 1.634 157 M HN 0.375 nan 8.290 nan 0.000 0.451 158 L N 1.941 123.134 121.223 -0.051 0.000 2.325 158 L HA 0.552 4.892 4.340 -0.000 0.000 0.281 158 L C -0.459 176.374 176.870 -0.062 0.000 1.004 158 L CA 0.091 54.906 54.840 -0.041 0.000 0.823 158 L CB 1.948 43.995 42.059 -0.019 0.000 1.236 158 L HN 0.718 nan 8.230 nan 0.000 0.415 159 S N 3.563 119.229 115.700 -0.056 0.000 2.523 159 S HA 0.659 5.129 4.470 -0.000 0.000 0.275 159 S C -0.648 173.892 174.600 -0.100 0.000 1.281 159 S CA -0.433 57.722 58.200 -0.074 0.000 1.050 159 S CB 0.431 63.605 63.200 -0.044 0.000 0.937 159 S HN 0.451 nan 8.310 nan 0.000 0.492 160 V N 6.302 126.123 119.914 -0.156 0.000 2.483 160 V HA 0.440 4.560 4.120 -0.000 0.000 0.297 160 V C -0.544 175.458 176.094 -0.155 0.000 1.027 160 V CA -0.851 61.316 62.300 -0.222 0.000 0.855 160 V CB 1.531 33.088 31.823 -0.443 0.000 0.995 160 V HN 0.772 nan 8.190 nan 0.000 0.424 161 L N 5.370 126.539 121.223 -0.090 0.000 2.257 161 L HA 0.839 5.179 4.340 -0.000 0.000 0.290 161 L C 0.570 177.474 176.870 0.057 0.000 1.044 161 L CA 0.776 55.608 54.840 -0.014 0.000 0.810 161 L CB 0.737 42.823 42.059 0.045 0.000 1.193 161 L HN 0.714 nan 8.230 nan 0.000 0.425 162 G N 4.224 113.118 108.800 0.156 0.000 3.008 162 G HA2 0.682 4.642 3.960 -0.000 0.000 0.181 162 G HA3 0.682 4.642 3.960 -0.000 0.000 0.181 162 G C -1.308 173.703 174.900 0.185 0.000 1.309 162 G CA -0.285 44.932 45.100 0.196 0.000 1.009 162 G HN 0.688 nan 8.290 nan 0.000 0.584 163 Q N -1.968 117.939 119.800 0.178 0.000 2.685 163 Q HA 0.347 4.687 4.340 -0.000 0.000 0.301 163 Q C -2.643 173.442 176.000 0.142 0.000 0.924 163 Q CA -1.607 54.282 55.803 0.144 0.000 0.755 163 Q CB 1.921 30.720 28.738 0.101 0.000 1.470 163 Q HN 0.118 nan 8.270 nan 0.000 0.434 164 P HA -0.243 nan 4.420 nan 0.000 0.219 164 P C 0.524 177.874 177.300 0.082 0.000 1.153 164 P CA 1.885 65.043 63.100 0.097 0.000 0.865 164 P CB 0.150 31.884 31.700 0.057 0.000 0.788 165 Q N -1.637 118.185 119.800 0.037 0.000 2.360 165 Q HA 0.136 4.476 4.340 -0.000 0.000 0.202 165 Q C 0.407 176.436 176.000 0.047 0.000 0.915 165 Q CA 0.125 55.916 55.803 -0.019 0.000 0.943 165 Q CB -0.231 28.399 28.738 -0.181 0.000 1.064 165 Q HN 0.093 nan 8.270 nan 0.000 0.511 166 S N 1.494 117.239 115.700 0.075 0.000 2.549 166 S HA 0.096 4.566 4.470 -0.000 0.000 0.286 166 S C 0.078 174.677 174.600 -0.002 0.000 1.314 166 S CA -0.011 58.184 58.200 -0.008 0.000 1.062 166 S CB 0.407 63.446 63.200 -0.268 0.000 0.865 166 S HN 0.171 nan 8.310 nan 0.000 0.498 167 K N 2.882 123.287 120.400 0.008 0.000 2.457 167 K HA 0.225 4.545 4.320 -0.000 0.000 0.226 167 K C -0.180 176.475 176.600 0.092 0.000 1.114 167 K CA -0.188 56.173 56.287 0.125 0.000 1.089 167 K CB 0.072 32.714 32.500 0.236 0.000 1.739 167 K HN 0.429 nan 8.250 nan 0.000 0.473 168 F N 1.110 121.219 119.950 0.264 0.000 2.126 168 F HA -0.232 4.295 4.527 -0.000 0.000 0.299 168 F C 1.576 177.438 175.800 0.103 0.000 1.096 168 F CA 1.665 59.808 58.000 0.238 0.000 1.255 168 F CB -0.358 38.734 39.000 0.154 0.000 0.997 168 F HN 0.432 nan 8.300 nan 0.000 0.479 169 N N -0.846 118.028 118.700 0.290 0.000 2.171 169 N HA -0.168 4.572 4.740 -0.000 0.000 0.184 169 N C 1.723 177.309 175.510 0.127 0.000 1.021 169 N CA 0.969 54.127 53.050 0.180 0.000 0.854 169 N CB -0.482 38.113 38.487 0.180 0.000 0.994 169 N HN 0.093 nan 8.380 nan 0.000 0.426 170 F N 1.851 121.803 119.950 0.002 0.000 2.171 170 F HA -0.050 4.477 4.527 0.000 0.000 0.300 170 F C 2.177 177.855 175.800 -0.204 0.000 1.090 170 F CA 1.004 58.985 58.000 -0.031 0.000 1.293 170 F CB -0.511 38.514 39.000 0.042 0.000 1.013 170 F HN 0.014 nan 8.300 nan 0.000 0.486 171 A N -0.628 121.891 122.820 -0.501 0.000 1.877 171 A HA -0.227 4.093 4.320 -0.000 0.000 0.216 171 A C 2.409 179.670 177.584 -0.537 0.000 1.186 171 A CA 1.867 53.173 52.037 -1.219 0.000 0.620 171 A CB -1.637 16.703 19.000 -1.100 0.000 0.822 171 A HN 0.536 nan 8.150 nan 0.000 0.443 172 C N -1.351 117.822 119.300 -0.211 0.000 2.429 172 C HA -0.044 4.416 4.460 -0.000 0.000 0.277 172 C C 2.563 177.462 174.990 -0.151 0.000 1.262 172 C CA 1.070 60.026 59.018 -0.103 0.000 1.733 172 C CB -1.431 26.302 27.740 -0.012 0.000 2.010 172 C HN 0.698 nan 8.230 nan 0.000 0.483 173 L N 1.433 122.551 121.223 -0.175 0.000 2.017 173 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 173 L C 2.453 179.156 176.870 -0.277 0.000 1.073 173 L CA 1.961 56.693 54.840 -0.179 0.000 0.745 173 L CB -0.882 41.100 42.059 -0.129 0.000 0.894 173 L HN 0.358 nan 8.230 nan 0.000 0.432 174 E N -0.398 119.547 120.200 -0.425 0.000 2.110 174 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 174 E C 2.105 178.357 176.600 -0.579 0.000 0.988 174 E CA 1.159 57.320 56.400 -0.399 0.000 0.804 174 E CB -0.241 29.331 29.700 -0.213 0.000 0.745 174 E HN 0.690 nan 8.360 nan 0.000 0.458 175 A N 1.387 123.904 122.820 -0.504 0.000 1.930 175 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 175 A C 2.059 179.439 177.584 -0.340 0.000 1.175 175 A CA 0.969 52.655 52.037 -0.584 0.000 0.627 175 A CB -0.276 18.672 19.000 -0.086 0.000 0.815 175 A HN 0.078 nan 8.150 nan 0.000 0.443 176 R N -0.497 119.872 120.500 -0.219 0.000 2.075 176 R HA -0.087 4.253 4.340 -0.000 0.000 0.232 176 R C 2.029 178.224 176.300 -0.175 0.000 1.126 176 R CA 1.231 57.242 56.100 -0.149 0.000 0.963 176 R CB -0.267 29.975 30.300 -0.097 0.000 0.858 176 R HN 0.457 nan 8.270 nan 0.000 0.435 177 E N 0.149 120.228 120.200 -0.200 0.000 2.058 177 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 177 E C 1.854 178.347 176.600 -0.179 0.000 0.997 177 E CA 1.407 57.707 56.400 -0.167 0.000 0.801 177 E CB -0.384 29.224 29.700 -0.153 0.000 0.746 177 E HN 0.425 nan 8.360 nan 0.000 0.450 178 H N 0.183 119.020 119.070 -0.388 0.000 2.319 178 H HA -0.137 4.419 4.556 -0.000 0.000 0.297 178 H C 2.219 177.412 175.328 -0.226 0.000 1.097 178 H CA 2.295 58.122 56.048 -0.368 0.000 1.285 178 H CB -0.413 28.905 29.762 -0.741 0.000 1.368 178 H HN 0.128 nan 8.280 nan 0.000 0.495 179 C N 0.850 119.991 119.300 -0.264 0.000 2.425 179 C HA -0.091 4.369 4.460 -0.000 0.000 0.277 179 C C 2.590 177.431 174.990 -0.248 0.000 1.280 179 C CA 1.230 60.095 59.018 -0.256 0.000 1.744 179 C CB -0.657 26.974 27.740 -0.183 0.000 1.989 179 C HN 0.617 nan 8.230 nan 0.000 0.491 180 K N 1.375 121.652 120.400 -0.204 0.000 2.097 180 K HA -0.141 4.178 4.320 -0.000 0.000 0.206 180 K C 2.210 178.714 176.600 -0.160 0.000 1.049 180 K CA 1.773 57.963 56.287 -0.162 0.000 0.933 180 K CB -0.332 32.095 32.500 -0.122 0.000 0.717 180 K HN 0.650 nan 8.250 nan 0.000 0.442 181 S N 1.215 116.800 115.700 -0.192 0.000 2.419 181 S HA -0.100 4.370 4.470 -0.000 0.000 0.233 181 S C 1.799 176.289 174.600 -0.184 0.000 1.016 181 S CA 0.892 58.988 58.200 -0.172 0.000 0.974 181 S CB -0.321 62.770 63.200 -0.181 0.000 0.786 181 S HN 0.240 nan 8.310 nan 0.000 0.492 182 L N 0.715 121.790 121.223 -0.246 0.000 2.591 182 L HA 0.304 4.644 4.340 -0.000 0.000 0.228 182 L C 1.822 178.609 176.870 -0.139 0.000 1.133 182 L CA 0.410 55.130 54.840 -0.201 0.000 0.880 182 L CB -0.549 41.361 42.059 -0.248 0.000 1.033 182 L HN 0.649 nan 8.230 nan 0.000 0.450 183 G N 0.882 109.601 108.800 -0.135 0.000 2.141 183 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.231 183 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.231 183 G C 0.149 174.978 174.900 -0.119 0.000 0.984 183 G CA -0.375 44.662 45.100 -0.105 0.000 0.660 183 G HN 0.260 nan 8.290 nan 0.000 0.525 184 I N 1.212 121.682 120.570 -0.166 0.000 2.441 184 I HA 0.275 4.445 4.170 -0.000 0.000 0.287 184 I C 0.827 176.824 176.117 -0.200 0.000 1.049 184 I CA -0.371 60.796 61.300 -0.222 0.000 1.381 184 I CB 1.241 39.020 38.000 -0.369 0.000 1.409 184 I HN 0.216 nan 8.210 nan 0.000 0.523 185 E N 6.956 127.062 120.200 -0.157 0.000 2.289 185 E HA 0.055 4.405 4.350 -0.000 0.000 0.278 185 E C -0.361 176.179 176.600 -0.100 0.000 1.032 185 E CA -0.412 55.927 56.400 -0.101 0.000 0.854 185 E CB 0.455 30.124 29.700 -0.053 0.000 1.046 185 E HN 0.531 nan 8.360 nan 0.000 0.409 186 N N 3.054 121.712 118.700 -0.070 0.000 2.688 186 N HA -0.127 4.613 4.740 -0.000 0.000 0.258 186 N C -2.548 172.953 175.510 -0.016 0.000 1.016 186 N CA 0.405 53.437 53.050 -0.030 0.000 0.747 186 N CB -1.157 37.333 38.487 0.006 0.000 0.895 186 N HN 0.419 nan 8.380 nan 0.000 0.543 187 P HA 0.090 nan 4.420 nan 0.000 0.267 187 P C 0.130 177.506 177.300 0.127 0.000 1.200 187 P CA -0.119 62.922 63.100 -0.099 0.000 0.772 187 P CB 0.782 32.388 31.700 -0.156 0.000 0.855 188 V N 2.983 123.121 119.914 0.374 0.000 2.435 188 V HA 0.438 4.558 4.120 -0.000 0.000 0.290 188 V C -0.032 176.134 176.094 0.119 0.000 1.030 188 V CA -0.105 62.296 62.300 0.168 0.000 0.881 188 V CB 1.524 33.388 31.823 0.068 0.000 0.983 188 V HN 0.752 nan 8.190 nan 0.000 0.445 189 C N 6.073 125.403 119.300 0.050 0.000 2.982 189 C HA 0.620 5.080 4.460 -0.000 0.000 0.372 189 C C -0.871 174.126 174.990 0.012 0.000 1.061 189 C CA -0.371 58.665 59.018 0.030 0.000 1.309 189 C CB -0.152 27.602 27.740 0.023 0.000 1.766 189 C HN 1.081 nan 8.230 nan 0.000 0.504 190 E N 3.600 123.800 120.200 0.001 0.000 2.392 190 E HA 0.523 4.873 4.350 -0.000 0.000 0.279 190 E C -1.230 175.339 176.600 -0.052 0.000 0.964 190 E CA -0.806 55.588 56.400 -0.010 0.000 0.777 190 E CB 1.429 31.131 29.700 0.003 0.000 1.249 190 E HN 0.263 nan 8.360 nan 0.000 0.449 191 V N 2.298 122.149 119.914 -0.106 0.000 2.557 191 V HA -0.065 4.055 4.120 -0.000 0.000 0.301 191 V C 1.161 177.146 176.094 -0.182 0.000 1.026 191 V CA 1.372 63.522 62.300 -0.250 0.000 1.137 191 V CB 0.656 32.174 31.823 -0.508 0.000 0.917 191 V HN 0.878 nan 8.190 nan 0.000 0.484 192 S N 2.682 118.287 115.700 -0.158 0.000 2.549 192 S HA 0.252 4.722 4.470 -0.000 0.000 0.225 192 S C 0.409 174.973 174.600 -0.060 0.000 1.039 192 S CA -0.357 57.822 58.200 -0.034 0.000 0.942 192 S CB 0.119 63.352 63.200 0.056 0.000 0.881 192 S HN 0.766 nan 8.310 nan 0.000 0.503 193 N N -0.129 118.478 118.700 -0.155 0.000 2.369 193 N HA 0.375 5.115 4.740 -0.000 0.000 0.287 193 N C -2.284 173.123 175.510 -0.171 0.000 1.067 193 N CA -0.499 52.507 53.050 -0.073 0.000 0.888 193 N CB 1.739 40.276 38.487 0.084 0.000 1.616 193 N HN 0.128 nan 8.380 nan 0.000 0.482 194 Y N 2.278 122.570 120.300 -0.013 0.000 2.385 194 Y HA 0.304 4.854 4.550 0.000 0.000 0.341 194 Y C 1.004 176.973 175.900 0.115 0.000 0.965 194 Y CA -0.478 57.605 58.100 -0.029 0.000 1.180 194 Y CB 1.015 39.453 38.460 -0.036 0.000 1.139 194 Y HN 0.433 nan 8.280 nan 0.000 0.502 195 L N 3.240 124.562 121.223 0.164 0.000 2.189 195 L HA 0.221 4.560 4.340 -0.000 0.000 0.199 195 L C -0.234 176.898 176.870 0.436 0.000 1.074 195 L CA 0.494 55.525 54.840 0.319 0.000 0.783 195 L CB 0.194 42.332 42.059 0.133 0.000 0.955 195 L HN 0.582 nan 8.230 nan 0.000 0.460 196 F N -4.007 116.048 119.950 0.174 0.000 2.817 196 F HA 0.563 5.090 4.527 0.000 0.000 0.317 196 F C -3.009 172.847 175.800 0.092 0.000 1.168 196 F CA -2.715 55.360 58.000 0.125 0.000 0.911 196 F CB 0.003 39.059 39.000 0.092 0.000 1.337 196 F HN -0.341 nan 8.300 nan 0.000 0.464 197 P HA 0.079 nan 4.420 nan 0.000 0.258 197 P C -0.623 176.738 177.300 0.102 0.000 1.172 197 P CA 1.243 64.451 63.100 0.181 0.000 0.762 197 P CB 0.141 31.962 31.700 0.202 0.000 0.764 198 D N -0.681 119.755 120.400 0.059 0.000 3.079 198 D HA -0.179 4.461 4.640 -0.000 0.000 0.214 198 D C -0.200 176.104 176.300 0.007 0.000 1.145 198 D CA 0.790 54.868 54.000 0.130 0.000 0.958 198 D CB -1.557 39.354 40.800 0.185 0.000 1.117 198 D HN 0.393 nan 8.370 nan 0.000 0.416 199 C N 1.146 120.247 119.300 -0.333 0.000 2.322 199 C HA 0.728 5.188 4.460 -0.000 0.000 0.324 199 C C 0.078 174.767 174.990 -0.502 0.000 1.249 199 C CA -0.492 58.183 59.018 -0.573 0.000 1.453 199 C CB 0.410 27.245 27.740 -1.509 0.000 2.145 199 C HN 0.220 nan 8.230 nan 0.000 0.466 200 R N 3.336 123.574 120.500 -0.437 0.000 2.837 200 R HA 0.782 5.122 4.340 -0.000 0.000 0.271 200 R C -1.377 174.737 176.300 -0.310 0.000 0.993 200 R CA -0.503 55.312 56.100 -0.475 0.000 0.931 200 R CB 2.201 32.007 30.300 -0.824 0.000 1.206 200 R HN 0.574 nan 8.270 nan 0.000 0.474 201 V N 3.895 123.665 119.914 -0.240 0.000 2.481 201 V HA 0.464 4.584 4.120 -0.000 0.000 0.286 201 V C -0.038 175.955 176.094 -0.168 0.000 1.042 201 V CA -0.494 61.717 62.300 -0.149 0.000 0.928 201 V CB 1.474 33.266 31.823 -0.051 0.000 0.986 201 V HN 0.557 nan 8.190 nan 0.000 0.462 202 I N 3.498 123.997 120.570 -0.119 0.000 2.404 202 I HA 0.556 4.726 4.170 -0.000 0.000 0.293 202 I C -0.016 176.071 176.117 -0.050 0.000 0.992 202 I CA 0.072 61.323 61.300 -0.082 0.000 1.149 202 I CB 1.972 39.951 38.000 -0.035 0.000 1.315 202 I HN 0.594 nan 8.210 nan 0.000 0.446 203 S N 2.899 118.575 115.700 -0.041 0.000 2.599 203 S HA 0.977 5.447 4.470 -0.000 0.000 0.287 203 S C -0.056 174.521 174.600 -0.039 0.000 1.105 203 S CA -0.585 57.587 58.200 -0.046 0.000 0.899 203 S CB 2.436 65.605 63.200 -0.051 0.000 1.100 203 S HN 1.032 nan 8.310 nan 0.000 0.482 204 G N 0.517 109.279 108.800 -0.064 0.000 2.368 204 G HA2 0.285 4.245 3.960 -0.000 0.000 0.269 204 G HA3 0.285 4.245 3.960 -0.000 0.000 0.269 204 G C -1.717 173.119 174.900 -0.107 0.000 1.291 204 G CA -0.946 44.108 45.100 -0.077 0.000 0.903 204 G HN 0.720 nan 8.290 nan 0.000 0.483 205 H N 1.076 120.137 119.070 -0.015 0.000 2.972 205 H HA 0.223 4.779 4.556 0.000 0.000 0.343 205 H C 1.808 177.138 175.328 0.003 0.000 1.054 205 H CA 1.033 57.074 56.048 -0.010 0.000 1.412 205 H CB 0.902 30.658 29.762 -0.010 0.000 1.385 205 H HN 0.534 nan 8.280 nan 0.000 0.600 206 Q N 2.107 121.971 119.800 0.106 0.000 2.135 206 Q HA -0.223 4.117 4.340 -0.000 0.000 0.204 206 Q C 1.457 177.521 176.000 0.106 0.000 0.981 206 Q CA 1.802 57.646 55.803 0.069 0.000 0.856 206 Q CB 0.034 28.799 28.738 0.044 0.000 0.902 206 Q HN 0.684 nan 8.270 nan 0.000 0.425 207 E N 0.617 120.896 120.200 0.132 0.000 2.150 207 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 207 E C 1.801 178.534 176.600 0.221 0.000 0.985 207 E CA 1.102 57.598 56.400 0.160 0.000 0.814 207 E CB -0.199 29.570 29.700 0.116 0.000 0.752 207 E HN 0.386 nan 8.360 nan 0.000 0.466 208 A N 0.675 123.602 122.820 0.178 0.000 1.902 208 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 208 A C 2.125 179.834 177.584 0.208 0.000 1.181 208 A CA 1.081 53.220 52.037 0.169 0.000 0.623 208 A CB -0.580 18.484 19.000 0.107 0.000 0.818 208 A HN 0.188 nan 8.150 nan 0.000 0.443 209 L N -1.097 120.216 121.223 0.149 0.000 2.056 209 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 209 L C 2.797 179.744 176.870 0.129 0.000 1.078 209 L CA 0.980 55.892 54.840 0.121 0.000 0.749 209 L CB -0.653 41.443 42.059 0.062 0.000 0.901 209 L HN 0.316 nan 8.230 nan 0.000 0.433 210 R N 0.013 120.591 120.500 0.129 0.000 2.091 210 R HA -0.205 4.135 4.340 -0.000 0.000 0.238 210 R C 2.283 178.649 176.300 0.109 0.000 1.136 210 R CA 1.734 57.898 56.100 0.106 0.000 0.959 210 R CB -0.937 29.429 30.300 0.111 0.000 0.856 210 R HN 0.295 nan 8.270 nan 0.000 0.437 211 F N 1.796 121.742 119.950 -0.007 0.000 2.134 211 F HA -0.149 4.378 4.527 -0.001 0.000 0.299 211 F C 2.105 177.911 175.800 0.010 0.000 1.097 211 F CA 1.311 59.248 58.000 -0.106 0.000 1.264 211 F CB -0.204 38.667 39.000 -0.215 0.000 1.001 211 F HN -0.117 nan 8.300 nan 0.000 0.479 212 L N -0.056 121.304 121.223 0.228 0.000 2.083 212 L HA -0.231 4.109 4.340 -0.000 0.000 0.209 212 L C 2.531 179.479 176.870 0.130 0.000 1.083 212 L CA 1.448 56.418 54.840 0.218 0.000 0.752 212 L CB -0.850 41.389 42.059 0.302 0.000 0.899 212 L HN 0.253 nan 8.230 nan 0.000 0.433 213 Q N -0.014 119.831 119.800 0.074 0.000 2.084 213 Q HA -0.265 4.075 4.340 -0.000 0.000 0.202 213 Q C 2.216 178.198 176.000 -0.029 0.000 0.978 213 Q CA 1.638 57.467 55.803 0.043 0.000 0.844 213 Q CB -0.099 28.656 28.738 0.028 0.000 0.898 213 Q HN 0.378 nan 8.270 nan 0.000 0.426 214 K N 0.496 120.831 120.400 -0.108 0.000 2.148 214 K HA -0.078 4.242 4.320 -0.000 0.000 0.204 214 K C 0.978 177.422 176.600 -0.260 0.000 1.050 214 K CA 1.001 57.184 56.287 -0.174 0.000 0.942 214 K CB 0.230 32.606 32.500 -0.206 0.000 0.724 214 K HN 0.109 nan 8.250 nan 0.000 0.446 215 N N 0.752 119.235 118.700 -0.362 0.000 2.238 215 N HA -0.012 4.728 4.740 -0.000 0.000 0.222 215 N C 0.950 176.237 175.510 -0.371 0.000 1.133 215 N CA 0.429 53.191 53.050 -0.480 0.000 0.854 215 N CB 0.918 38.936 38.487 -0.782 0.000 1.041 215 N HN 0.263 nan 8.380 nan 0.000 0.510 216 S N 0.908 116.536 115.700 -0.120 0.000 2.359 216 S HA -0.222 4.248 4.470 -0.000 0.000 0.223 216 S C 2.185 176.686 174.600 -0.166 0.000 1.039 216 S CA 1.877 60.113 58.200 0.060 0.000 1.042 216 S CB -0.638 62.674 63.200 0.187 0.000 0.915 216 S HN 0.380 nan 8.310 nan 0.000 0.439 217 S N 1.848 117.430 115.700 -0.198 0.000 2.447 217 S HA -0.009 4.461 4.470 -0.000 0.000 0.233 217 S C 1.794 176.133 174.600 -0.435 0.000 1.006 217 S CA 1.022 59.090 58.200 -0.222 0.000 0.957 217 S CB -0.540 62.575 63.200 -0.143 0.000 0.773 217 S HN 0.647 nan 8.310 nan 0.000 0.507 218 K N 0.321 120.331 120.400 -0.650 0.000 2.152 218 K HA -0.048 4.272 4.320 -0.000 0.000 0.206 218 K C 0.276 176.202 176.600 -1.124 0.000 1.048 218 K CA 1.346 57.083 56.287 -0.916 0.000 0.933 218 K CB -0.211 31.572 32.500 -1.195 0.000 0.721 218 K HN 0.515 nan 8.250 nan 0.000 0.447 219 F N 0.085 119.613 119.950 -0.703 0.000 2.647 219 F HA 0.223 4.750 4.527 -0.000 0.000 0.300 219 F C -0.392 174.959 175.800 -0.749 0.000 1.106 219 F CA -0.278 57.231 58.000 -0.818 0.000 1.313 219 F CB -0.329 37.975 39.000 -1.160 0.000 1.007 219 F HN 0.123 nan 8.300 nan 0.000 0.536 220 H N -2.228 116.687 119.070 -0.258 0.000 2.820 220 H HA -0.200 4.356 4.556 0.000 0.000 0.295 220 H C -0.393 174.941 175.328 0.009 0.000 1.187 220 H CA -0.146 55.835 56.048 -0.111 0.000 1.144 220 H CB -2.325 27.395 29.762 -0.069 0.000 1.354 220 H HN 0.027 nan 8.280 nan 0.000 0.395 221 F N 0.426 120.374 119.950 -0.002 0.000 2.443 221 F HA 0.210 4.737 4.527 -0.000 0.000 0.353 221 F C 1.907 177.711 175.800 0.007 0.000 1.101 221 F CA -0.403 57.583 58.000 -0.024 0.000 1.226 221 F CB 0.650 39.647 39.000 -0.006 0.000 1.140 221 F HN 0.107 nan 8.300 nan 0.000 0.557 222 R N 0.414 121.050 120.500 0.227 0.000 2.100 222 R HA 0.115 4.455 4.340 -0.000 0.000 0.220 222 R C 0.299 176.665 176.300 0.110 0.000 1.091 222 R CA 0.463 56.644 56.100 0.135 0.000 0.986 222 R CB 0.301 30.667 30.300 0.109 0.000 0.888 222 R HN 0.352 nan 8.270 nan 0.000 0.444 223 R N 0.460 121.022 120.500 0.104 0.000 2.644 223 R HA 0.210 4.550 4.340 -0.000 0.000 0.257 223 R C -1.799 174.519 176.300 0.030 0.000 1.082 223 R CA -0.301 55.838 56.100 0.065 0.000 0.927 223 R CB 1.335 31.666 30.300 0.050 0.000 1.258 223 R HN 0.291 nan 8.270 nan 0.000 0.459 224 T N 0.444 115.015 114.554 0.028 0.000 2.900 224 T HA 0.784 5.134 4.350 -0.000 0.000 0.295 224 T C -0.598 174.104 174.700 0.003 0.000 1.044 224 T CA -0.982 61.117 62.100 -0.001 0.000 0.995 224 T CB 1.965 70.848 68.868 0.026 0.000 1.072 224 T HN 0.908 nan 8.240 nan 0.000 0.473 225 R N 2.364 122.858 120.500 -0.009 0.000 2.510 225 R HA 0.621 4.961 4.340 -0.000 0.000 0.287 225 R C -1.011 175.282 176.300 -0.012 0.000 1.084 225 R CA -0.721 55.376 56.100 -0.005 0.000 0.934 225 R CB 1.296 31.595 30.300 -0.002 0.000 1.201 225 R HN 0.767 nan 8.270 nan 0.000 0.431 226 M N 4.999 124.594 119.600 -0.007 0.000 2.269 226 M HA 0.243 4.723 4.480 -0.000 0.000 0.350 226 M C -1.140 175.149 176.300 -0.019 0.000 1.429 226 M CA 0.228 55.520 55.300 -0.014 0.000 1.063 226 M CB 0.373 32.968 32.600 -0.008 0.000 1.841 226 M HN 0.661 nan 8.290 nan 0.000 0.455 227 L N 8.004 129.208 121.223 -0.031 0.000 2.375 227 L HA 0.421 4.761 4.340 -0.000 0.000 0.271 227 L C -1.536 175.316 176.870 -0.031 0.000 1.107 227 L CA -1.765 53.059 54.840 -0.027 0.000 0.806 227 L CB 0.597 42.639 42.059 -0.028 0.000 1.146 227 L HN 0.603 nan 8.230 nan 0.000 0.447 228 P HA 0.096 nan 4.420 nan 0.000 0.218 228 P C -0.703 176.599 177.300 0.003 0.000 1.793 228 P CA 0.039 63.137 63.100 -0.003 0.000 0.941 228 P CB -0.162 31.545 31.700 0.013 0.000 1.919 229 V N -1.826 118.062 119.914 -0.044 0.000 2.960 229 V HA 0.559 4.679 4.120 -0.000 0.000 0.315 229 V C 1.373 177.377 176.094 -0.151 0.000 1.087 229 V CA -0.420 61.840 62.300 -0.067 0.000 0.982 229 V CB 1.581 33.298 31.823 -0.177 0.000 1.039 229 V HN 0.091 nan 8.190 nan 0.000 0.437 230 S N 0.747 116.391 115.700 -0.093 0.000 2.496 230 S HA 0.466 4.936 4.470 -0.000 0.000 0.224 230 S C 0.809 175.315 174.600 -0.158 0.000 0.996 230 S CA 0.471 58.640 58.200 -0.051 0.000 0.927 230 S CB -0.298 62.956 63.200 0.090 0.000 0.774 230 S HN 1.908 nan 8.310 nan 0.000 0.524 231 G N -0.415 108.107 108.800 -0.464 0.000 2.645 231 G HA2 0.605 4.565 3.960 -0.000 0.000 0.292 231 G HA3 0.605 4.565 3.960 -0.000 0.000 0.292 231 G C -1.259 173.231 174.900 -0.682 0.000 1.415 231 G CA -0.462 44.396 45.100 -0.404 0.000 0.785 231 G HN 0.523 nan 8.290 nan 0.000 0.483 232 A N 0.444 123.063 122.820 -0.335 0.000 3.004 232 A HA 0.619 4.939 4.320 -0.000 0.000 0.286 232 A C -0.240 177.306 177.584 -0.064 0.000 1.632 232 A CA -0.473 51.422 52.037 -0.236 0.000 1.339 232 A CB -0.992 17.913 19.000 -0.159 0.000 1.136 232 A HN 0.400 nan 8.150 nan 0.000 0.577 233 F N 0.844 120.772 119.950 -0.036 0.000 2.539 233 F HA 0.162 4.689 4.527 0.000 0.000 0.340 233 F C 1.567 177.347 175.800 -0.033 0.000 1.185 233 F CA 0.402 58.350 58.000 -0.087 0.000 1.333 233 F CB -0.202 38.765 39.000 -0.055 0.000 1.152 233 F HN 0.651 nan 8.300 nan 0.000 0.602 234 H N -1.615 117.575 119.070 0.200 0.000 2.791 234 H HA -0.170 4.386 4.556 -0.000 0.000 0.302 234 H C 0.331 175.692 175.328 0.055 0.000 1.198 234 H CA 0.843 56.949 56.048 0.097 0.000 1.145 234 H CB -1.838 27.973 29.762 0.082 0.000 1.385 234 H HN 0.723 nan 8.280 nan 0.000 0.409 235 T N -3.658 110.946 114.554 0.083 0.000 2.804 235 T HA 0.512 4.862 4.350 -0.000 0.000 0.290 235 T C 1.356 176.070 174.700 0.023 0.000 1.099 235 T CA -0.534 61.594 62.100 0.047 0.000 1.011 235 T CB 2.097 70.974 68.868 0.014 0.000 1.291 235 T HN 0.332 nan 8.240 nan 0.000 0.523 236 R N 0.390 120.899 120.500 0.016 0.000 2.285 236 R HA 0.138 4.478 4.340 -0.000 0.000 0.213 236 R C 1.679 177.977 176.300 -0.003 0.000 1.068 236 R CA 0.821 56.928 56.100 0.010 0.000 1.004 236 R CB -0.868 29.442 30.300 0.017 0.000 0.873 236 R HN 0.598 nan 8.270 nan 0.000 0.467 237 L N 0.349 121.559 121.223 -0.023 0.000 2.456 237 L HA 0.006 4.346 4.340 -0.000 0.000 0.224 237 L C 1.660 178.520 176.870 -0.017 0.000 1.148 237 L CA 0.620 55.433 54.840 -0.045 0.000 0.825 237 L CB -0.192 41.798 42.059 -0.116 0.000 0.937 237 L HN 0.278 nan 8.230 nan 0.000 0.450 238 M N -1.077 118.521 119.600 -0.004 0.000 2.495 238 M HA -0.022 4.457 4.480 -0.000 0.000 0.237 238 M C 1.690 177.979 176.300 -0.017 0.000 1.131 238 M CA 0.415 55.711 55.300 -0.007 0.000 1.032 238 M CB -0.221 32.364 32.600 -0.025 0.000 1.513 238 M HN 0.073 nan 8.290 nan 0.000 0.488 239 E N 1.926 122.121 120.200 -0.009 0.000 2.097 239 E HA -0.156 4.194 4.350 -0.000 0.000 0.196 239 E C -1.024 175.570 176.600 -0.010 0.000 1.000 239 E CA 1.888 58.285 56.400 -0.006 0.000 0.804 239 E CB -1.065 28.635 29.700 0.000 0.000 0.740 239 E HN 0.235 nan 8.360 nan 0.000 0.454 240 P HA -0.087 nan 4.420 nan 0.000 0.223 240 P C 0.549 177.834 177.300 -0.024 0.000 1.144 240 P CA 1.724 64.815 63.100 -0.014 0.000 0.783 240 P CB -0.062 31.630 31.700 -0.013 0.000 0.771 241 A N -1.113 121.687 122.820 -0.033 0.000 2.169 241 A HA 0.002 4.322 4.320 -0.000 0.000 0.212 241 A C 2.113 179.671 177.584 -0.043 0.000 1.153 241 A CA 0.640 52.645 52.037 -0.052 0.000 0.756 241 A CB -1.164 17.790 19.000 -0.076 0.000 0.813 241 A HN 0.010 nan 8.150 nan 0.000 0.471 242 V N -0.081 119.818 119.914 -0.025 0.000 2.270 242 V HA -0.212 3.908 4.120 -0.000 0.000 0.245 242 V C 2.584 178.676 176.094 -0.003 0.000 1.043 242 V CA 2.349 64.643 62.300 -0.010 0.000 1.014 242 V CB -0.549 31.273 31.823 -0.002 0.000 0.645 242 V HN 0.634 nan 8.190 nan 0.000 0.447 243 E N 0.227 120.424 120.200 -0.004 0.000 2.051 243 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 243 E C -0.109 176.488 176.600 -0.004 0.000 0.991 243 E CA 1.778 58.179 56.400 0.002 0.000 0.799 243 E CB -1.323 28.379 29.700 0.003 0.000 0.748 243 E HN 0.454 nan 8.360 nan 0.000 0.449 244 P HA -0.145 nan 4.420 nan 0.000 0.215 244 P C 1.469 178.740 177.300 -0.049 0.000 1.153 244 P CA 0.917 63.995 63.100 -0.037 0.000 0.853 244 P CB -0.078 31.587 31.700 -0.059 0.000 0.788 245 L N -0.771 120.421 121.223 -0.052 0.000 2.046 245 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 245 L C 2.059 178.937 176.870 0.014 0.000 1.077 245 L CA 2.203 57.017 54.840 -0.045 0.000 0.747 245 L CB -1.715 40.328 42.059 -0.027 0.000 0.896 245 L HN -0.057 nan 8.230 nan 0.000 0.432 246 T N -0.630 113.942 114.554 0.031 0.000 2.720 246 T HA -0.194 4.155 4.350 -0.000 0.000 0.268 246 T C 1.836 176.573 174.700 0.061 0.000 1.037 246 T CA 1.567 63.705 62.100 0.064 0.000 1.144 246 T CB -0.159 68.744 68.868 0.058 0.000 0.864 246 T HN 0.394 nan 8.240 nan 0.000 0.444 247 Q N 0.603 120.427 119.800 0.039 0.000 2.119 247 Q HA 0.062 4.402 4.340 -0.000 0.000 0.201 247 Q C 2.709 178.753 176.000 0.074 0.000 0.972 247 Q CA 1.456 57.287 55.803 0.045 0.000 0.847 247 Q CB -0.722 28.037 28.738 0.035 0.000 0.903 247 Q HN 0.583 nan 8.270 nan 0.000 0.433 248 A N 0.809 123.669 122.820 0.066 0.000 1.902 248 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 248 A C 2.208 179.882 177.584 0.151 0.000 1.181 248 A CA 1.061 53.179 52.037 0.135 0.000 0.623 248 A CB -0.676 18.260 19.000 -0.107 0.000 0.818 248 A HN 0.320 nan 8.150 nan 0.000 0.443 249 L N -1.272 120.010 121.223 0.098 0.000 2.291 249 L HA -0.102 4.238 4.340 -0.000 0.000 0.214 249 L C 2.323 179.228 176.870 0.057 0.000 1.120 249 L CA 0.888 55.790 54.840 0.104 0.000 0.799 249 L CB -0.274 41.865 42.059 0.132 0.000 0.925 249 L HN 0.149 nan 8.230 nan 0.000 0.446 250 K N 0.710 121.134 120.400 0.041 0.000 2.152 250 K HA -0.095 4.225 4.320 -0.000 0.000 0.206 250 K C 1.907 178.500 176.600 -0.011 0.000 1.048 250 K CA 1.295 57.577 56.287 -0.009 0.000 0.933 250 K CB -0.427 32.075 32.500 0.002 0.000 0.721 250 K HN 0.259 nan 8.250 nan 0.000 0.447 251 A N -0.201 122.633 122.820 0.023 0.000 2.238 251 A HA 0.124 4.444 4.320 -0.000 0.000 0.208 251 A C 0.159 177.740 177.584 -0.005 0.000 1.177 251 A CA 0.011 52.047 52.037 -0.002 0.000 0.804 251 A CB 0.172 19.166 19.000 -0.010 0.000 0.823 251 A HN -0.019 nan 8.150 nan 0.000 0.482 252 V N 1.083 121.006 119.914 0.014 0.000 2.483 252 V HA 0.257 4.377 4.120 -0.000 0.000 0.295 252 V C -1.001 175.085 176.094 -0.013 0.000 1.035 252 V CA -0.950 61.359 62.300 0.015 0.000 0.896 252 V CB 1.768 33.622 31.823 0.051 0.000 0.986 252 V HN 0.255 nan 8.190 nan 0.000 0.447 253 D N 4.771 125.162 120.400 -0.015 0.000 2.479 253 D HA 0.368 5.008 4.640 -0.000 0.000 0.218 253 D C -0.044 176.243 176.300 -0.022 0.000 1.131 253 D CA 0.068 54.052 54.000 -0.026 0.000 0.916 253 D CB 1.060 41.845 40.800 -0.024 0.000 1.022 253 D HN 0.362 nan 8.370 nan 0.000 0.515 254 I N 2.202 122.755 120.570 -0.028 0.000 2.416 254 I HA 0.073 4.243 4.170 -0.000 0.000 0.288 254 I C 1.027 177.121 176.117 -0.039 0.000 1.051 254 I CA -0.077 61.202 61.300 -0.035 0.000 1.375 254 I CB 0.640 38.617 38.000 -0.038 0.000 1.407 254 I HN -0.132 nan 8.210 nan 0.000 0.516 255 K N 5.203 125.577 120.400 -0.044 0.000 2.139 255 K HA 0.380 4.700 4.320 -0.000 0.000 0.243 255 K C -0.268 176.300 176.600 -0.054 0.000 0.983 255 K CA -1.095 55.166 56.287 -0.043 0.000 0.890 255 K CB 1.265 33.742 32.500 -0.038 0.000 1.090 255 K HN 0.368 nan 8.250 nan 0.000 0.445 256 K N 2.287 122.660 120.400 -0.046 0.000 2.472 256 K HA 0.049 4.369 4.320 -0.000 0.000 0.280 256 K C -2.332 174.236 176.600 -0.052 0.000 1.028 256 K CA -1.231 55.027 56.287 -0.048 0.000 1.045 256 K CB 0.252 32.725 32.500 -0.045 0.000 0.902 256 K HN 0.158 nan 8.250 nan 0.000 0.478 257 P HA -0.056 nan 4.420 nan 0.000 0.265 257 P C -0.050 177.227 177.300 -0.039 0.000 1.193 257 P CA 0.247 63.323 63.100 -0.041 0.000 0.765 257 P CB 0.523 32.223 31.700 -0.001 0.000 0.823 258 L N 2.327 123.513 121.223 -0.062 0.000 2.492 258 L HA 0.073 4.413 4.340 -0.000 0.000 0.223 258 L C 1.009 177.854 176.870 -0.041 0.000 1.132 258 L CA 0.264 55.066 54.840 -0.063 0.000 0.850 258 L CB -0.141 41.862 42.059 -0.093 0.000 0.966 258 L HN 0.257 nan 8.230 nan 0.000 0.454 259 V N -5.412 114.494 119.914 -0.013 0.000 3.040 259 V HA 0.501 4.621 4.120 -0.000 0.000 0.312 259 V C 0.103 176.246 176.094 0.081 0.000 1.115 259 V CA -0.860 61.472 62.300 0.055 0.000 0.998 259 V CB 1.820 33.720 31.823 0.130 0.000 1.042 259 V HN -0.079 nan 8.190 nan 0.000 0.433 260 S N 1.846 117.600 115.700 0.091 0.000 2.537 260 S HA 0.472 4.942 4.470 -0.000 0.000 0.286 260 S C -0.187 174.492 174.600 0.132 0.000 1.299 260 S CA -0.185 58.042 58.200 0.044 0.000 1.067 260 S CB 0.673 63.892 63.200 0.031 0.000 0.864 260 S HN 0.816 nan 8.310 nan 0.000 0.494 261 V N 4.830 124.799 119.914 0.093 0.000 2.444 261 V HA 0.330 4.450 4.120 -0.000 0.000 0.294 261 V C -1.058 175.095 176.094 0.099 0.000 1.022 261 V CA -0.731 61.711 62.300 0.236 0.000 0.850 261 V CB 0.999 33.014 31.823 0.319 0.000 0.992 261 V HN 0.805 nan 8.190 nan 0.000 0.426 262 Y N 2.399 122.744 120.300 0.074 0.000 2.327 262 Y HA 0.408 4.958 4.550 -0.000 0.000 0.336 262 Y C 0.964 176.817 175.900 -0.078 0.000 1.035 262 Y CA 0.170 58.237 58.100 -0.055 0.000 1.165 262 Y CB 1.801 40.209 38.460 -0.086 0.000 1.181 262 Y HN 0.619 nan 8.280 nan 0.000 0.494 263 S N 2.045 117.643 115.700 -0.170 0.000 2.565 263 S HA 0.104 4.574 4.470 -0.000 0.000 0.274 263 S C 0.923 175.541 174.600 0.030 0.000 1.309 263 S CA -0.518 57.557 58.200 -0.207 0.000 1.043 263 S CB 0.372 63.233 63.200 -0.565 0.000 0.939 263 S HN 0.874 nan 8.310 nan 0.000 0.504 264 N N 2.429 121.165 118.700 0.061 0.000 2.364 264 N HA -0.106 4.634 4.740 -0.000 0.000 0.183 264 N C 1.461 176.971 175.510 0.000 0.000 1.022 264 N CA 0.767 53.840 53.050 0.039 0.000 0.883 264 N CB -0.049 38.417 38.487 -0.034 0.000 0.965 264 N HN 0.392 nan 8.380 nan 0.000 0.438 265 V N 1.074 120.970 119.914 -0.030 0.000 2.358 265 V HA -0.182 3.938 4.120 -0.000 0.000 0.246 265 V C 1.409 177.484 176.094 -0.032 0.000 1.047 265 V CA 1.791 64.042 62.300 -0.083 0.000 1.035 265 V CB -0.432 31.264 31.823 -0.212 0.000 0.658 265 V HN 0.594 nan 8.190 nan 0.000 0.452 266 H N -2.401 116.586 119.070 -0.138 0.000 3.540 266 H HA 0.364 4.920 4.556 -0.000 0.000 0.259 266 H C 1.371 176.449 175.328 -0.416 0.000 1.197 266 H CA -0.251 55.668 56.048 -0.214 0.000 1.136 266 H CB -0.176 29.527 29.762 -0.098 0.000 1.605 266 H HN 0.327 nan 8.280 nan 0.000 0.657 267 G N 1.088 109.828 108.800 -0.100 0.000 2.153 267 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.252 267 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.252 267 G C -0.372 174.340 174.900 -0.313 0.000 0.994 267 G CA 0.597 45.562 45.100 -0.224 0.000 0.698 267 G HN 0.670 nan 8.290 nan 0.000 0.521 268 H N -0.535 118.276 119.070 -0.432 0.000 2.651 268 H HA 0.521 5.077 4.556 0.000 0.000 0.353 268 H C 0.845 175.830 175.328 -0.571 0.000 1.178 268 H CA -0.861 54.839 56.048 -0.580 0.000 1.224 268 H CB 0.842 30.025 29.762 -0.966 0.000 1.702 268 H HN 0.225 nan 8.280 nan 0.000 0.550 269 R N 0.809 120.993 120.500 -0.526 0.000 2.491 269 R HA 0.068 4.408 4.340 -0.000 0.000 0.283 269 R C -0.410 175.742 176.300 -0.246 0.000 1.072 269 R CA -0.180 55.566 56.100 -0.591 0.000 1.048 269 R CB 0.196 30.141 30.300 -0.593 0.000 0.983 269 R HN 0.406 nan 8.270 nan 0.000 0.450 270 Y N 2.140 122.399 120.300 -0.069 0.000 2.712 270 Y HA -0.118 4.432 4.550 -0.000 0.000 0.333 270 Y C 1.467 177.342 175.900 -0.043 0.000 1.225 270 Y CA 0.796 58.900 58.100 0.007 0.000 1.499 270 Y CB 0.321 38.781 38.460 -0.000 0.000 1.288 270 Y HN 0.531 nan 8.280 nan 0.000 0.575 271 R N 0.145 120.753 120.500 0.180 0.000 1.895 271 R HA 0.212 4.552 4.340 -0.000 0.000 0.129 271 R C -0.360 175.912 176.300 -0.045 0.000 2.021 271 R CA -0.717 55.387 56.100 0.008 0.000 1.709 271 R CB -0.026 30.277 30.300 0.004 0.000 1.397 271 R HN 0.531 nan 8.270 nan 0.000 0.484 272 H N 3.155 122.266 119.070 0.069 0.000 2.975 272 H HA 0.042 4.598 4.556 -0.000 0.000 0.303 272 H C -1.668 173.632 175.328 -0.047 0.000 1.023 272 H CA -1.093 54.920 56.048 -0.059 0.000 1.473 272 H CB 0.961 30.564 29.762 -0.264 0.000 1.498 272 H HN 0.277 nan 8.280 nan 0.000 0.549 273 P HA -0.102 nan 4.420 nan 0.000 0.220 273 P C 1.586 178.912 177.300 0.043 0.000 1.148 273 P CA 0.985 64.092 63.100 0.011 0.000 0.803 273 P CB -0.006 31.683 31.700 -0.019 0.000 0.782 274 G N -1.186 107.622 108.800 0.013 0.000 2.586 274 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.215 274 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.215 274 G C 1.082 176.098 174.900 0.193 0.000 1.128 274 G CA 0.481 45.612 45.100 0.053 0.000 0.774 274 G HN 0.430 nan 8.290 nan 0.000 0.543 275 H N -1.028 118.129 119.070 0.144 0.000 2.592 275 H HA 0.292 4.848 4.556 0.000 0.000 0.265 275 H C 2.291 177.600 175.328 -0.031 0.000 0.955 275 H CA -0.479 55.595 56.048 0.044 0.000 1.175 275 H CB 0.462 30.277 29.762 0.090 0.000 1.433 275 H HN 0.291 nan 8.280 nan 0.000 0.537 276 I N 1.560 122.203 120.570 0.122 0.000 2.226 276 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 276 I C 2.789 178.873 176.117 -0.055 0.000 1.100 276 I CA 1.283 62.555 61.300 -0.047 0.000 1.374 276 I CB -0.349 37.489 38.000 -0.270 0.000 1.057 276 I HN 0.544 nan 8.210 nan 0.000 0.413 277 H N 0.736 119.793 119.070 -0.021 0.000 2.387 277 H HA -0.149 4.407 4.556 -0.000 0.000 0.299 277 H C 2.127 177.469 175.328 0.024 0.000 1.090 277 H CA 1.672 57.717 56.048 -0.006 0.000 1.332 277 H CB -0.765 29.002 29.762 0.008 0.000 1.386 277 H HN 0.104 nan 8.280 nan 0.000 0.516 278 K N 1.105 121.044 120.400 -0.769 0.000 2.103 278 K HA 0.089 4.409 4.320 -0.000 0.000 0.204 278 K C 2.807 179.307 176.600 -0.167 0.000 1.052 278 K CA 0.805 56.834 56.287 -0.430 0.000 0.945 278 K CB -0.636 31.613 32.500 -0.419 0.000 0.722 278 K HN 0.428 nan 8.250 nan 0.000 0.443 279 L N 0.324 121.484 121.223 -0.105 0.000 2.083 279 L HA -0.088 4.252 4.340 -0.000 0.000 0.209 279 L C 2.505 179.385 176.870 0.018 0.000 1.083 279 L CA 1.427 56.258 54.840 -0.015 0.000 0.752 279 L CB -0.400 41.745 42.059 0.144 0.000 0.899 279 L HN 0.239 nan 8.230 nan 0.000 0.433 280 L N -0.694 120.533 121.223 0.007 0.000 2.141 280 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 280 L C 2.776 179.690 176.870 0.073 0.000 1.094 280 L CA 1.002 55.852 54.840 0.016 0.000 0.763 280 L CB -0.609 41.416 42.059 -0.056 0.000 0.908 280 L HN 0.228 nan 8.230 nan 0.000 0.437 281 A N -0.648 122.196 122.820 0.040 0.000 1.929 281 A HA -0.227 4.093 4.320 -0.000 0.000 0.216 281 A C 2.243 179.842 177.584 0.024 0.000 1.176 281 A CA 1.360 53.420 52.037 0.038 0.000 0.628 281 A CB -0.386 18.629 19.000 0.026 0.000 0.816 281 A HN 0.442 nan 8.150 nan 0.000 0.444 282 Q N -0.709 119.094 119.800 0.005 0.000 2.084 282 Q HA -0.238 4.102 4.340 -0.000 0.000 0.202 282 Q C 2.307 178.331 176.000 0.041 0.000 0.978 282 Q CA 1.661 57.466 55.803 0.003 0.000 0.844 282 Q CB -0.218 28.500 28.738 -0.034 0.000 0.898 282 Q HN 0.729 nan 8.270 nan 0.000 0.426 283 Q N 0.070 119.908 119.800 0.064 0.000 2.152 283 Q HA -0.221 4.119 4.340 -0.000 0.000 0.206 283 Q C 2.072 178.198 176.000 0.210 0.000 0.985 283 Q CA 1.350 57.234 55.803 0.136 0.000 0.863 283 Q CB -0.151 28.675 28.738 0.146 0.000 0.904 283 Q HN 0.421 nan 8.270 nan 0.000 0.422 284 L N 0.261 121.542 121.223 0.097 0.000 2.079 284 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 284 L C 2.141 178.977 176.870 -0.058 0.000 1.081 284 L CA 1.825 56.644 54.840 -0.035 0.000 0.752 284 L CB -0.334 41.708 42.059 -0.028 0.000 0.896 284 L HN 0.309 nan 8.230 nan 0.000 0.433 285 V N -5.666 114.270 119.914 0.036 0.000 3.528 285 V HA 0.389 4.508 4.120 -0.000 0.000 0.294 285 V C 0.661 176.810 176.094 0.092 0.000 1.404 285 V CA -0.148 62.177 62.300 0.042 0.000 1.065 285 V CB -0.081 31.755 31.823 0.022 0.000 0.904 285 V HN 0.210 nan 8.190 nan 0.000 0.435 286 S N 2.694 118.484 115.700 0.151 0.000 2.537 286 S HA 0.647 5.117 4.470 -0.000 0.000 0.301 286 S C -2.794 171.905 174.600 0.165 0.000 1.092 286 S CA -1.024 57.254 58.200 0.129 0.000 1.048 286 S CB 1.916 65.164 63.200 0.080 0.000 1.053 286 S HN 0.324 nan 8.310 nan 0.000 0.501 287 P HA 0.083 nan 4.420 nan 0.000 0.269 287 P C -0.759 176.539 177.300 -0.004 0.000 1.209 287 P CA -0.234 62.914 63.100 0.080 0.000 0.776 287 P CB 0.325 32.122 31.700 0.161 0.000 0.876 288 V N 4.790 124.598 119.914 -0.177 0.000 2.405 288 V HA 0.040 4.160 4.120 -0.000 0.000 0.264 288 V C 1.271 177.380 176.094 0.025 0.000 1.048 288 V CA 0.251 62.382 62.300 -0.281 0.000 0.966 288 V CB -0.384 31.010 31.823 -0.716 0.000 1.015 288 V HN 0.416 nan 8.190 nan 0.000 0.477 289 K N 6.009 126.442 120.400 0.055 0.000 2.502 289 K HA 0.060 4.380 4.320 -0.000 0.000 0.244 289 K C 0.728 177.396 176.600 0.113 0.000 1.249 289 K CA -0.166 56.157 56.287 0.059 0.000 1.193 289 K CB 0.272 32.717 32.500 -0.091 0.000 1.674 289 K HN 0.857 nan 8.250 nan 0.000 0.302 290 W N 2.167 123.468 121.300 0.001 0.000 2.480 290 W HA -0.121 4.539 4.660 0.000 0.000 0.299 290 W C 1.506 178.093 176.519 0.113 0.000 1.187 290 W CA 1.191 58.575 57.345 0.064 0.000 1.347 290 W CB 0.333 29.909 29.460 0.192 0.000 1.121 290 W HN 0.527 nan 8.180 nan 0.000 0.533 291 E N 0.716 121.066 120.200 0.249 0.000 2.070 291 E HA -0.348 4.002 4.350 -0.000 0.000 0.197 291 E C 1.929 178.516 176.600 -0.021 0.000 1.004 291 E CA 2.241 58.710 56.400 0.115 0.000 0.805 291 E CB -0.206 29.597 29.700 0.172 0.000 0.744 291 E HN 0.284 nan 8.360 nan 0.000 0.451 292 Q N -0.208 119.542 119.800 -0.082 0.000 2.096 292 Q HA -0.131 4.209 4.340 -0.000 0.000 0.204 292 Q C 2.217 178.136 176.000 -0.135 0.000 0.982 292 Q CA 2.336 58.062 55.803 -0.129 0.000 0.850 292 Q CB -0.412 28.197 28.738 -0.215 0.000 0.901 292 Q HN 0.244 nan 8.270 nan 0.000 0.422 293 T N 0.275 114.692 114.554 -0.228 0.000 2.777 293 T HA -0.087 4.263 4.350 -0.000 0.000 0.266 293 T C 1.593 176.015 174.700 -0.464 0.000 1.040 293 T CA 1.093 62.975 62.100 -0.363 0.000 1.141 293 T CB -0.066 68.515 68.868 -0.480 0.000 0.868 293 T HN 0.164 nan 8.240 nan 0.000 0.444 294 M N 0.721 120.069 119.600 -0.419 0.000 2.175 294 M HA -0.065 4.415 4.480 -0.000 0.000 0.264 294 M C 2.144 178.440 176.300 -0.006 0.000 1.063 294 M CA 1.364 56.555 55.300 -0.181 0.000 1.119 294 M CB -1.227 31.318 32.600 -0.091 0.000 1.377 294 M HN 0.405 nan 8.290 nan 0.000 0.415 295 H N 0.300 119.310 119.070 -0.100 0.000 2.353 295 H HA -0.047 4.509 4.556 -0.000 0.000 0.300 295 H C 1.795 177.072 175.328 -0.085 0.000 1.090 295 H CA 1.885 57.906 56.048 -0.046 0.000 1.327 295 H CB 0.314 30.048 29.762 -0.047 0.000 1.383 295 H HN 0.291 nan 8.280 nan 0.000 0.508 296 A N 1.345 124.066 122.820 -0.164 0.000 1.873 296 A HA -0.065 4.255 4.320 -0.000 0.000 0.215 296 A C 2.742 180.094 177.584 -0.385 0.000 1.186 296 A CA 1.252 53.169 52.037 -0.201 0.000 0.616 296 A CB -0.717 18.244 19.000 -0.065 0.000 0.823 296 A HN 0.435 nan 8.150 nan 0.000 0.442 297 I N -1.973 118.197 120.570 -0.666 0.000 2.315 297 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 297 I C 1.639 177.335 176.117 -0.702 0.000 1.117 297 I CA 1.254 62.024 61.300 -0.884 0.000 1.404 297 I CB -0.260 37.042 38.000 -1.162 0.000 1.071 297 I HN 0.388 nan 8.210 nan 0.000 0.419 298 Y N 0.836 120.996 120.300 -0.233 0.000 2.466 298 Y HA 0.050 4.600 4.550 -0.000 0.000 0.272 298 Y C 0.986 176.779 175.900 -0.178 0.000 1.169 298 Y CA -0.279 57.734 58.100 -0.144 0.000 1.285 298 Y CB -0.497 37.924 38.460 -0.065 0.000 1.078 298 Y HN -0.118 nan 8.280 nan 0.000 0.523 299 E N 2.479 122.582 120.200 -0.161 0.000 2.417 299 E HA 0.124 4.474 4.350 -0.000 0.000 0.261 299 E C 0.205 176.722 176.600 -0.138 0.000 1.000 299 E CA -0.417 55.882 56.400 -0.169 0.000 0.919 299 E CB 0.088 29.671 29.700 -0.195 0.000 0.955 299 E HN 0.376 nan 8.360 nan 0.000 0.455 300 R N -0.330 120.078 120.500 -0.153 0.000 2.740 300 R HA 0.729 5.069 4.340 -0.000 0.000 0.282 300 R C 0.148 176.376 176.300 -0.120 0.000 0.969 300 R CA -0.963 55.043 56.100 -0.158 0.000 0.918 300 R CB 0.820 30.968 30.300 -0.254 0.000 1.175 300 R HN 0.377 nan 8.270 nan 0.000 0.464 301 K N 1.380 121.726 120.400 -0.091 0.000 2.230 301 K HA 0.084 4.404 4.320 -0.000 0.000 0.253 301 K C -0.021 176.538 176.600 -0.069 0.000 1.008 301 K CA -0.259 55.990 56.287 -0.065 0.000 0.910 301 K CB 0.044 32.516 32.500 -0.046 0.000 0.994 301 K HN 0.533 nan 8.250 nan 0.000 0.495 302 K N 0.484 120.856 120.400 -0.048 0.000 2.453 302 K HA 0.361 4.681 4.320 -0.000 0.000 0.280 302 K C 1.622 178.199 176.600 -0.040 0.000 1.045 302 K CA 0.769 57.032 56.287 -0.041 0.000 1.059 302 K CB -0.116 32.368 32.500 -0.026 0.000 0.901 302 K HN 1.883 nan 8.250 nan 0.000 0.475 303 G N 1.909 110.682 108.800 -0.044 0.000 2.212 303 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.266 303 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.266 303 G C 0.265 175.140 174.900 -0.041 0.000 0.978 303 G CA 0.163 45.244 45.100 -0.032 0.000 0.632 303 G HN 0.507 nan 8.290 nan 0.000 0.537 304 R N 0.977 121.437 120.500 -0.067 0.000 2.560 304 R HA 0.566 4.906 4.340 -0.000 0.000 0.270 304 R C 1.128 177.356 176.300 -0.120 0.000 1.074 304 R CA 0.032 56.090 56.100 -0.070 0.000 1.140 304 R CB 0.037 30.298 30.300 -0.066 0.000 1.073 304 R HN 0.394 nan 8.270 nan 0.000 0.527 305 G N 0.590 109.351 108.800 -0.065 0.000 2.562 305 G HA2 0.368 4.328 3.960 -0.000 0.000 0.275 305 G HA3 0.368 4.328 3.960 -0.000 0.000 0.275 305 G C -0.709 174.139 174.900 -0.087 0.000 1.196 305 G CA -0.576 44.512 45.100 -0.019 0.000 0.908 305 G HN 0.330 nan 8.290 nan 0.000 0.524 306 F N 1.589 121.560 119.950 0.036 0.000 2.427 306 F HA 0.286 4.813 4.527 -0.000 0.000 0.352 306 F C -1.217 174.623 175.800 0.067 0.000 1.100 306 F CA -1.530 56.504 58.000 0.057 0.000 1.191 306 F CB 1.335 40.357 39.000 0.036 0.000 1.128 306 F HN 0.178 nan 8.300 nan 0.000 0.533 307 P HA 0.040 nan 4.420 nan 0.000 0.274 307 P C -1.221 176.196 177.300 0.194 0.000 1.237 307 P CA -0.466 62.754 63.100 0.199 0.000 0.793 307 P CB 0.651 32.459 31.700 0.180 0.000 0.977 308 Q N 0.105 119.986 119.800 0.136 0.000 2.288 308 Q HA 0.285 4.625 4.340 -0.000 0.000 0.254 308 Q C -0.173 175.843 176.000 0.026 0.000 0.932 308 Q CA 0.149 55.967 55.803 0.024 0.000 0.902 308 Q CB 0.508 29.287 28.738 0.069 0.000 1.203 308 Q HN 0.378 nan 8.270 nan 0.000 0.415 309 T N 2.953 117.430 114.554 -0.129 0.000 2.824 309 T HA 0.524 4.874 4.350 -0.000 0.000 0.280 309 T C -0.863 173.568 174.700 -0.448 0.000 0.995 309 T CA -0.339 61.744 62.100 -0.029 0.000 1.009 309 T CB 0.336 69.330 68.868 0.210 0.000 0.955 309 T HN 0.256 nan 8.240 nan 0.000 0.452 310 F N 1.628 121.538 119.950 -0.067 0.000 2.477 310 F HA 0.360 4.887 4.527 -0.000 0.000 0.335 310 F C 0.538 176.243 175.800 -0.158 0.000 1.130 310 F CA -1.055 56.825 58.000 -0.200 0.000 0.948 310 F CB 1.633 40.508 39.000 -0.208 0.000 1.154 310 F HN 0.495 nan 8.300 nan 0.000 0.439 311 E N 3.478 123.663 120.200 -0.025 0.000 2.105 311 E HA 0.405 4.755 4.350 -0.000 0.000 0.285 311 E C -1.000 175.555 176.600 -0.075 0.000 1.055 311 E CA -0.565 55.863 56.400 0.047 0.000 0.843 311 E CB 0.856 30.701 29.700 0.242 0.000 1.067 311 E HN 0.485 nan 8.360 nan 0.000 0.398 312 V N 2.762 122.528 119.914 -0.247 0.000 2.259 312 V HA 0.888 5.008 4.120 -0.000 0.000 0.267 312 V C 0.355 176.339 176.094 -0.183 0.000 1.051 312 V CA 0.275 62.397 62.300 -0.297 0.000 0.830 312 V CB 0.179 31.661 31.823 -0.569 0.000 1.080 312 V HN 0.751 nan 8.190 nan 0.000 0.467 313 G N 4.480 113.246 108.800 -0.058 0.000 2.359 313 G HA2 0.340 4.300 3.960 -0.000 0.000 0.293 313 G HA3 0.340 4.300 3.960 -0.000 0.000 0.293 313 G C -3.561 171.363 174.900 0.040 0.000 1.300 313 G CA -0.435 44.679 45.100 0.023 0.000 0.888 313 G HN 0.546 nan 8.290 nan 0.000 0.541 314 P HA 0.490 nan 4.420 nan 0.000 0.275 314 P C 0.790 178.122 177.300 0.054 0.000 1.227 314 P CA 1.555 64.691 63.100 0.061 0.000 0.781 314 P CB 1.121 32.865 31.700 0.074 0.000 0.906 315 G N 2.941 111.772 108.800 0.052 0.000 2.828 315 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.463 315 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.463 315 G C -0.200 174.749 174.900 0.081 0.000 1.394 315 G CA -0.611 44.521 45.100 0.052 0.000 0.862 315 G HN 0.618 nan 8.290 nan 0.000 0.540 316 R N -0.247 120.307 120.500 0.090 0.000 2.700 316 R HA 0.208 4.548 4.340 -0.000 0.000 0.399 316 R C 1.812 178.159 176.300 0.079 0.000 1.115 316 R CA -0.072 56.125 56.100 0.160 0.000 1.058 316 R CB 0.668 31.090 30.300 0.204 0.000 1.389 316 R HN 0.625 nan 8.270 nan 0.000 0.582 317 Q N 0.564 120.377 119.800 0.020 0.000 2.123 317 Q HA -0.019 4.321 4.340 -0.000 0.000 0.199 317 Q C 1.724 177.689 176.000 -0.058 0.000 0.966 317 Q CA 1.137 56.911 55.803 -0.049 0.000 0.845 317 Q CB 0.130 28.802 28.738 -0.111 0.000 0.907 317 Q HN 0.384 nan 8.270 nan 0.000 0.439 318 L N -0.276 120.945 121.223 -0.004 0.000 2.141 318 L HA -0.068 4.272 4.340 -0.000 0.000 0.209 318 L C 2.327 179.215 176.870 0.031 0.000 1.094 318 L CA 0.928 55.824 54.840 0.093 0.000 0.763 318 L CB -0.712 41.485 42.059 0.230 0.000 0.908 318 L HN 0.315 nan 8.230 nan 0.000 0.437 319 G N -0.062 108.636 108.800 -0.170 0.000 2.418 319 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 319 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 319 G C 1.802 176.496 174.900 -0.342 0.000 1.158 319 G CA 0.783 45.402 45.100 -0.802 0.000 0.771 319 G HN 0.446 nan 8.290 nan 0.000 0.545 320 A N 0.681 123.379 122.820 -0.202 0.000 1.933 320 A HA 0.068 4.388 4.320 -0.000 0.000 0.218 320 A C 2.384 179.803 177.584 -0.275 0.000 1.175 320 A CA 1.210 53.106 52.037 -0.236 0.000 0.628 320 A CB -0.317 18.588 19.000 -0.158 0.000 0.814 320 A HN 0.382 nan 8.150 nan 0.000 0.444 321 I N -0.881 119.616 120.570 -0.120 0.000 2.315 321 I HA -0.194 3.976 4.170 -0.000 0.000 0.248 321 I C 2.379 178.481 176.117 -0.024 0.000 1.117 321 I CA 0.950 62.243 61.300 -0.012 0.000 1.404 321 I CB -0.218 37.936 38.000 0.256 0.000 1.071 321 I HN 0.386 nan 8.210 nan 0.000 0.419 322 L N 1.203 122.423 121.223 -0.005 0.000 2.083 322 L HA -0.224 4.116 4.340 -0.000 0.000 0.209 322 L C 2.392 179.171 176.870 -0.152 0.000 1.083 322 L CA 1.912 56.739 54.840 -0.021 0.000 0.752 322 L CB -0.726 41.330 42.059 -0.006 0.000 0.899 322 L HN 0.091 nan 8.230 nan 0.000 0.433 323 K N -1.139 119.049 120.400 -0.353 0.000 2.097 323 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 323 K C 1.976 178.298 176.600 -0.463 0.000 1.049 323 K CA 1.545 57.443 56.287 -0.649 0.000 0.933 323 K CB -0.047 31.688 32.500 -1.276 0.000 0.717 323 K HN 0.397 nan 8.250 nan 0.000 0.442 324 S N -0.079 115.333 115.700 -0.481 0.000 2.428 324 S HA -0.092 4.378 4.470 -0.000 0.000 0.230 324 S C 1.901 176.384 174.600 -0.194 0.000 1.014 324 S CA 0.841 58.740 58.200 -0.502 0.000 0.957 324 S CB -0.075 62.388 63.200 -1.229 0.000 0.784 324 S HN 0.425 nan 8.310 nan 0.000 0.499 325 C N 1.094 120.342 119.300 -0.087 0.000 2.507 325 C HA 0.280 4.740 4.460 -0.000 0.000 0.280 325 C C 1.035 176.025 174.990 0.000 0.000 1.345 325 C CA -0.224 58.815 59.018 0.035 0.000 1.736 325 C CB -0.717 27.072 27.740 0.081 0.000 2.060 325 C HN 0.523 nan 8.230 nan 0.000 0.498 326 N N -0.072 118.590 118.700 -0.063 0.000 2.793 326 N HA 0.104 4.844 4.740 -0.000 0.000 0.251 326 N C 0.110 175.582 175.510 -0.064 0.000 1.308 326 N CA -0.083 52.934 53.050 -0.056 0.000 0.781 326 N CB 0.469 38.895 38.487 -0.103 0.000 1.439 326 N HN 0.104 nan 8.380 nan 0.000 0.562 327 M N 2.293 121.859 119.600 -0.057 0.000 2.108 327 M HA -0.080 4.400 4.480 -0.000 0.000 0.261 327 M C 1.593 177.917 176.300 0.040 0.000 1.066 327 M CA 1.987 57.267 55.300 -0.033 0.000 1.107 327 M CB -0.057 32.501 32.600 -0.070 0.000 1.356 327 M HN 0.514 nan 8.290 nan 0.000 0.406 328 Q N -0.589 119.192 119.800 -0.032 0.000 2.020 328 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 328 Q C 2.182 178.026 176.000 -0.261 0.000 0.982 328 Q CA 1.767 57.471 55.803 -0.165 0.000 0.838 328 Q CB -0.482 28.158 28.738 -0.163 0.000 0.899 328 Q HN 0.713 nan 8.270 nan 0.000 0.423 329 A N 0.432 123.172 122.820 -0.133 0.000 1.948 329 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 329 A C 1.705 179.195 177.584 -0.157 0.000 1.177 329 A CA 1.490 53.419 52.037 -0.180 0.000 0.636 329 A CB -1.163 17.493 19.000 -0.574 0.000 0.815 329 A HN 0.689 nan 8.150 nan 0.000 0.449 330 W N 0.987 122.125 121.300 -0.269 0.000 2.421 330 W HA -0.134 4.526 4.660 0.000 0.000 0.270 330 W C 1.762 178.211 176.519 -0.116 0.000 1.233 330 W CA 1.726 58.955 57.345 -0.193 0.000 1.226 330 W CB 0.001 29.326 29.460 -0.224 0.000 1.121 330 W HN 0.285 nan 8.180 nan 0.000 0.579 331 K N -0.137 120.150 120.400 -0.189 0.000 2.281 331 K HA -0.131 4.189 4.320 -0.000 0.000 0.203 331 K C 1.528 177.891 176.600 -0.395 0.000 1.046 331 K CA 1.506 57.586 56.287 -0.345 0.000 0.938 331 K CB -0.346 32.023 32.500 -0.218 0.000 0.737 331 K HN 0.186 nan 8.250 nan 0.000 0.458 332 S N -0.708 114.799 115.700 -0.323 0.000 2.588 332 S HA 0.079 4.549 4.470 -0.000 0.000 0.245 332 S C -0.340 174.057 174.600 -0.338 0.000 1.021 332 S CA -0.877 57.153 58.200 -0.283 0.000 1.006 332 S CB -0.312 62.792 63.200 -0.159 0.000 0.830 332 S HN 0.253 nan 8.310 nan 0.000 0.468 333 Y N 2.469 122.438 120.300 -0.552 0.000 2.304 333 Y HA 0.641 5.191 4.550 0.000 0.000 0.328 333 Y C -0.295 175.275 175.900 -0.551 0.000 1.123 333 Y CA -0.124 57.658 58.100 -0.530 0.000 1.218 333 Y CB 0.942 39.087 38.460 -0.526 0.000 1.207 333 Y HN 0.219 nan 8.280 nan 0.000 0.495 334 S N 3.148 118.014 115.700 -1.389 0.000 2.627 334 S HA 0.898 5.368 4.470 -0.000 0.000 0.283 334 S C -1.291 172.614 174.600 -1.159 0.000 1.127 334 S CA -0.658 56.856 58.200 -1.144 0.000 0.863 334 S CB 1.626 64.391 63.200 -0.723 0.000 1.121 334 S HN 0.939 nan 8.310 nan 0.000 0.479 335 A N 0.952 123.413 122.820 -0.598 0.000 2.355 335 A HA 0.797 5.117 4.320 -0.000 0.000 0.324 335 A C -0.815 176.712 177.584 -0.095 0.000 1.117 335 A CA -0.681 51.194 52.037 -0.269 0.000 0.785 335 A CB 0.877 19.835 19.000 -0.070 0.000 1.254 335 A HN 0.613 nan 8.150 nan 0.000 0.453 336 V N 2.446 122.334 119.914 -0.043 0.000 2.432 336 V HA 0.158 4.278 4.120 -0.000 0.000 0.271 336 V C 0.028 176.101 176.094 -0.036 0.000 1.046 336 V CA -0.313 61.958 62.300 -0.047 0.000 0.945 336 V CB 1.025 32.796 31.823 -0.086 0.000 0.992 336 V HN 0.911 nan 8.190 nan 0.000 0.471 337 D N 3.959 124.341 120.400 -0.029 0.000 2.348 337 D HA 0.141 4.781 4.640 -0.000 0.000 0.253 337 D C 0.769 177.070 176.300 0.002 0.000 1.161 337 D CA -0.142 53.856 54.000 -0.002 0.000 0.876 337 D CB 1.839 42.644 40.800 0.009 0.000 1.160 337 D HN 0.379 nan 8.370 nan 0.000 0.459 338 V N 2.210 122.136 119.914 0.021 0.000 3.621 338 V HA 0.290 4.410 4.120 -0.000 0.000 0.285 338 V C 0.816 176.937 176.094 0.044 0.000 1.346 338 V CA 0.007 62.329 62.300 0.037 0.000 1.104 338 V CB -0.724 31.132 31.823 0.055 0.000 0.913 338 V HN 0.371 nan 8.190 nan 0.000 0.432 339 L N 0.000 121.246 121.223 0.038 0.000 2.949 339 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 339 L CA 0.000 54.860 54.840 0.033 0.000 0.813 339 L CB 0.000 42.077 42.059 0.030 0.000 0.961 339 L HN 0.000 nan 8.230 nan 0.000 0.502