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 3cis_1_H DATA FIRST_RESID 6 DATA SEQUENCE SSLGIIVGID DSPAAQVAVR WAARDAELRK IPLTLVHAVS PXXXTWXXXX DATA SEQUENCE LPPGVLRWQQ DHGRHLIDDA LKVVEQASLR AGPPTVHSEI VPAAAVPTLV DATA SEQUENCE DMSKDAVLMV VGCLGSGRWP GRLLGSVSSG LLRHAHCPVV IIHDEDSVMP DATA SEQUENCE HPQQAPVLVG VDGSSASELA TAIAFDEASR RNVDLVALHA WSDVDVSEWP DATA SEQUENCE GIDWPATQSM AEQVLAERLA GWQERYPNVA ITRVVVRDQP ARQLVQRSEE DATA SEQUENCE AQLVVVGSRG RGGYAGMLVG SVGETVAQLA RTPVIVARE 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.618 174.600 0.030 0.000 1.055 6 S CA 0.000 58.219 58.200 0.032 0.000 1.107 6 S CB 0.000 63.218 63.200 0.030 0.000 0.593 7 S N 1.085 116.804 115.700 0.031 0.000 2.428 7 S HA 0.109 4.579 4.470 -0.000 0.000 0.230 7 S C 1.563 176.189 174.600 0.044 0.000 1.014 7 S CA 0.827 59.048 58.200 0.035 0.000 0.957 7 S CB -0.513 62.710 63.200 0.040 0.000 0.784 7 S HN 0.454 nan 8.310 nan 0.000 0.499 8 L N 1.293 122.548 121.223 0.052 0.000 2.478 8 L HA 0.208 4.548 4.340 -0.000 0.000 0.223 8 L C 2.044 178.939 176.870 0.042 0.000 1.140 8 L CA 0.377 55.258 54.840 0.068 0.000 0.842 8 L CB -1.189 40.914 42.059 0.073 0.000 0.953 8 L HN 0.629 nan 8.230 nan 0.000 0.452 9 G N 1.065 109.883 108.800 0.030 0.000 2.574 9 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.301 9 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.301 9 G C 0.141 175.064 174.900 0.038 0.000 1.166 9 G CA 0.056 45.169 45.100 0.021 0.000 0.971 9 G HN 0.145 nan 8.290 nan 0.000 0.542 10 I N 2.069 122.660 120.570 0.035 0.000 2.337 10 I HA 0.365 4.535 4.170 -0.000 0.000 0.285 10 I C 0.469 176.624 176.117 0.064 0.000 1.041 10 I CA -0.368 60.969 61.300 0.061 0.000 1.199 10 I CB 0.705 38.743 38.000 0.065 0.000 1.370 10 I HN 0.259 nan 8.210 nan 0.000 0.470 11 I N 6.523 127.134 120.570 0.068 0.000 2.519 11 I HA 0.247 4.417 4.170 -0.000 0.000 0.287 11 I C -0.063 176.093 176.117 0.066 0.000 1.047 11 I CA -0.367 60.971 61.300 0.064 0.000 1.381 11 I CB 1.595 39.630 38.000 0.058 0.000 1.417 11 I HN 0.251 nan 8.210 nan 0.000 0.540 12 V N 5.699 125.649 119.914 0.059 0.000 2.524 12 V HA 0.618 4.738 4.120 -0.000 0.000 0.297 12 V C 0.149 176.267 176.094 0.040 0.000 1.035 12 V CA -0.278 62.054 62.300 0.054 0.000 0.867 12 V CB 1.476 33.341 31.823 0.070 0.000 1.004 12 V HN 0.859 nan 8.190 nan 0.000 0.426 13 G N 6.632 115.445 108.800 0.022 0.000 2.406 13 G HA2 0.566 4.526 3.960 -0.000 0.000 0.251 13 G HA3 0.566 4.526 3.960 -0.000 0.000 0.251 13 G C -0.644 174.264 174.900 0.014 0.000 1.271 13 G CA -0.309 44.795 45.100 0.008 0.000 0.859 13 G HN 0.806 nan 8.290 nan 0.000 0.540 14 I N 1.974 122.559 120.570 0.025 0.000 2.608 14 I HA 0.448 4.618 4.170 -0.000 0.000 0.295 14 I C -0.899 175.272 176.117 0.089 0.000 1.049 14 I CA -0.798 60.544 61.300 0.069 0.000 1.063 14 I CB 2.459 40.526 38.000 0.113 0.000 1.248 14 I HN 0.683 nan 8.210 nan 0.000 0.424 15 D N 2.820 123.284 120.400 0.105 0.000 2.768 15 D HA 0.129 4.769 4.640 -0.000 0.000 0.327 15 D C -1.118 175.271 176.300 0.148 0.000 1.302 15 D CA -0.556 53.536 54.000 0.154 0.000 0.897 15 D CB 0.954 41.795 40.800 0.068 0.000 1.420 15 D HN 0.257 nan 8.370 nan 0.000 0.494 16 D N -0.175 120.345 120.400 0.201 0.000 2.551 16 D HA 0.381 5.021 4.640 -0.000 0.000 0.223 16 D C -0.956 175.424 176.300 0.133 0.000 1.144 16 D CA 0.207 54.314 54.000 0.179 0.000 1.025 16 D CB -0.662 40.320 40.800 0.304 0.000 1.085 16 D HN 0.535 nan 8.370 nan 0.000 0.506 17 S N 1.477 117.232 115.700 0.092 0.000 2.535 17 S HA 0.437 4.907 4.470 -0.000 0.000 0.272 17 S C -2.345 172.287 174.600 0.053 0.000 1.149 17 S CA -1.115 57.129 58.200 0.073 0.000 0.888 17 S CB 1.993 65.232 63.200 0.064 0.000 1.110 17 S HN -0.096 nan 8.310 nan 0.000 0.463 18 P HA -0.088 nan 4.420 nan 0.000 0.215 18 P C 1.741 179.061 177.300 0.033 0.000 1.157 18 P CA 2.316 65.441 63.100 0.041 0.000 0.874 18 P CB -0.180 31.546 31.700 0.043 0.000 0.790 19 A N 0.010 122.846 122.820 0.027 0.000 1.908 19 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 19 A C 2.361 179.945 177.584 0.000 0.000 1.181 19 A CA 2.428 54.469 52.037 0.007 0.000 0.627 19 A CB -1.650 17.343 19.000 -0.011 0.000 0.818 19 A HN 0.217 nan 8.150 nan 0.000 0.445 20 A N -0.926 121.900 122.820 0.011 0.000 1.933 20 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 20 A C 2.196 179.795 177.584 0.024 0.000 1.175 20 A CA 1.834 53.880 52.037 0.015 0.000 0.628 20 A CB -0.556 18.461 19.000 0.028 0.000 0.814 20 A HN 0.709 nan 8.150 nan 0.000 0.444 21 Q N -0.350 119.466 119.800 0.027 0.000 2.020 21 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 21 Q C 1.998 178.020 176.000 0.037 0.000 0.982 21 Q CA 2.217 58.035 55.803 0.026 0.000 0.838 21 Q CB -0.333 28.418 28.738 0.022 0.000 0.899 21 Q HN 0.496 nan 8.270 nan 0.000 0.423 22 V N 0.402 120.340 119.914 0.041 0.000 2.759 22 V HA -0.102 4.018 4.120 -0.000 0.000 0.256 22 V C 1.953 178.097 176.094 0.084 0.000 1.080 22 V CA 1.794 64.131 62.300 0.060 0.000 1.101 22 V CB -0.570 31.286 31.823 0.056 0.000 0.698 22 V HN 0.497 nan 8.190 nan 0.000 0.477 23 A N -0.307 122.544 122.820 0.052 0.000 1.930 23 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 23 A C 2.313 179.972 177.584 0.125 0.000 1.175 23 A CA 1.998 54.070 52.037 0.059 0.000 0.627 23 A CB -0.638 18.361 19.000 -0.002 0.000 0.815 23 A HN 0.476 nan 8.150 nan 0.000 0.443 24 V N -0.254 119.712 119.914 0.087 0.000 2.358 24 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 24 V C 2.584 178.730 176.094 0.086 0.000 1.047 24 V CA 2.179 64.525 62.300 0.078 0.000 1.035 24 V CB -0.798 31.049 31.823 0.040 0.000 0.658 24 V HN 0.523 nan 8.190 nan 0.000 0.452 25 R N -1.346 119.205 120.500 0.085 0.000 2.096 25 R HA -0.266 4.074 4.340 -0.000 0.000 0.240 25 R C 2.090 178.446 176.300 0.095 0.000 1.139 25 R CA 2.561 58.704 56.100 0.071 0.000 0.952 25 R CB -0.464 29.880 30.300 0.072 0.000 0.854 25 R HN 0.670 nan 8.270 nan 0.000 0.436 26 W N 0.533 121.827 121.300 -0.011 0.000 2.379 26 W HA -0.151 4.509 4.660 -0.000 0.000 0.307 26 W C 2.243 178.754 176.519 -0.013 0.000 1.200 26 W CA 1.808 59.147 57.345 -0.010 0.000 1.297 26 W CB -0.282 29.172 29.460 -0.011 0.000 1.140 26 W HN 0.134 nan 8.180 nan 0.000 0.507 27 A N 0.378 123.400 122.820 0.336 0.000 1.972 27 A HA -0.063 4.257 4.320 -0.000 0.000 0.219 27 A C 2.008 179.583 177.584 -0.015 0.000 1.169 27 A CA 2.267 54.430 52.037 0.209 0.000 0.635 27 A CB -1.413 17.714 19.000 0.211 0.000 0.810 27 A HN 0.368 nan 8.150 nan 0.000 0.446 28 A N -0.182 122.621 122.820 -0.027 0.000 1.855 28 A HA -0.139 4.181 4.320 -0.000 0.000 0.215 28 A C 2.229 179.729 177.584 -0.140 0.000 1.191 28 A CA 1.384 53.381 52.037 -0.068 0.000 0.613 28 A CB -0.476 18.497 19.000 -0.046 0.000 0.829 28 A HN 0.402 nan 8.150 nan 0.000 0.442 29 R N 0.016 120.395 120.500 -0.201 0.000 2.096 29 R HA -0.156 4.184 4.340 -0.000 0.000 0.240 29 R C 1.854 177.959 176.300 -0.325 0.000 1.139 29 R CA 1.628 57.568 56.100 -0.267 0.000 0.952 29 R CB -1.001 29.107 30.300 -0.321 0.000 0.854 29 R HN 0.684 nan 8.270 nan 0.000 0.436 30 D N 0.155 120.267 120.400 -0.481 0.000 2.144 30 D HA -0.059 4.581 4.640 -0.000 0.000 0.200 30 D C 1.634 177.798 176.300 -0.227 0.000 0.978 30 D CA 1.161 54.883 54.000 -0.464 0.000 0.833 30 D CB 0.255 40.599 40.800 -0.760 0.000 0.961 30 D HN 0.169 nan 8.370 nan 0.000 0.470 31 A N 0.990 123.710 122.820 -0.166 0.000 1.898 31 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 31 A C 2.110 179.638 177.584 -0.093 0.000 1.181 31 A CA 1.610 53.590 52.037 -0.095 0.000 0.620 31 A CB -0.521 18.438 19.000 -0.067 0.000 0.819 31 A HN 0.336 nan 8.150 nan 0.000 0.442 32 E N -0.497 119.637 120.200 -0.111 0.000 2.031 32 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 32 E C 1.961 178.505 176.600 -0.093 0.000 0.994 32 E CA 1.069 57.410 56.400 -0.098 0.000 0.800 32 E CB -0.187 29.447 29.700 -0.110 0.000 0.752 32 E HN 0.389 nan 8.360 nan 0.000 0.447 33 L N 1.280 122.433 121.223 -0.117 0.000 2.042 33 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 33 L C 2.397 179.230 176.870 -0.062 0.000 1.076 33 L CA 1.830 56.614 54.840 -0.094 0.000 0.749 33 L CB -0.695 41.289 42.059 -0.124 0.000 0.893 33 L HN 0.180 nan 8.230 nan 0.000 0.432 34 R N -0.020 120.440 120.500 -0.066 0.000 2.297 34 R HA -0.037 4.303 4.340 -0.000 0.000 0.197 34 R C 0.158 176.442 176.300 -0.027 0.000 0.943 34 R CA 0.027 56.107 56.100 -0.034 0.000 1.038 34 R CB 0.214 30.497 30.300 -0.028 0.000 0.957 34 R HN 0.198 nan 8.270 nan 0.000 0.484 35 K N 0.798 121.173 120.400 -0.041 0.000 3.244 35 K HA -0.167 4.153 4.320 -0.000 0.000 0.270 35 K C -0.689 175.891 176.600 -0.033 0.000 1.016 35 K CA 0.929 57.194 56.287 -0.037 0.000 0.754 35 K CB -1.624 30.860 32.500 -0.027 0.000 1.326 35 K HN 0.428 nan 8.250 nan 0.000 0.465 36 I N -4.920 115.626 120.570 -0.039 0.000 3.174 36 I HA 0.645 4.815 4.170 -0.000 0.000 0.313 36 I C -2.663 173.421 176.117 -0.055 0.000 1.155 36 I CA -3.393 57.884 61.300 -0.037 0.000 0.977 36 I CB 2.074 40.063 38.000 -0.018 0.000 1.248 36 I HN -0.288 nan 8.210 nan 0.000 0.453 37 P HA 0.118 nan 4.420 nan 0.000 0.267 37 P C -0.954 176.299 177.300 -0.077 0.000 1.200 37 P CA 0.027 63.058 63.100 -0.115 0.000 0.772 37 P CB 0.436 32.054 31.700 -0.136 0.000 0.855 38 L N 3.395 124.565 121.223 -0.089 0.000 2.337 38 L HA 0.368 4.708 4.340 -0.000 0.000 0.269 38 L C -0.622 176.246 176.870 -0.003 0.000 1.018 38 L CA 0.074 54.894 54.840 -0.033 0.000 0.876 38 L CB 0.447 42.487 42.059 -0.031 0.000 1.236 38 L HN 0.188 nan 8.230 nan 0.000 0.436 39 T N 5.715 120.292 114.554 0.038 0.000 2.780 39 T HA 0.512 4.862 4.350 -0.000 0.000 0.294 39 T C -0.269 174.476 174.700 0.075 0.000 0.949 39 T CA -0.085 62.070 62.100 0.092 0.000 1.074 39 T CB 0.634 69.569 68.868 0.112 0.000 0.910 39 T HN 0.272 nan 8.240 nan 0.000 0.501 40 L N 4.481 125.751 121.223 0.078 0.000 2.280 40 L HA 0.512 4.852 4.340 -0.000 0.000 0.287 40 L C -0.283 176.627 176.870 0.067 0.000 1.023 40 L CA -0.359 54.518 54.840 0.062 0.000 0.819 40 L CB 1.447 43.534 42.059 0.047 0.000 1.212 40 L HN 0.402 nan 8.230 nan 0.000 0.420 41 V N 2.841 122.794 119.914 0.066 0.000 2.555 41 V HA 0.471 4.591 4.120 -0.000 0.000 0.302 41 V C -0.624 175.530 176.094 0.099 0.000 1.038 41 V CA -0.699 61.644 62.300 0.071 0.000 0.887 41 V CB 1.748 33.600 31.823 0.048 0.000 0.991 41 V HN 0.681 nan 8.190 nan 0.000 0.434 42 H N 3.528 122.604 119.070 0.011 0.000 2.744 42 H HA 0.734 5.290 4.556 -0.000 0.000 0.339 42 H C -0.669 174.671 175.328 0.020 0.000 1.004 42 H CA -0.294 55.763 56.048 0.014 0.000 1.257 42 H CB 1.913 31.677 29.762 0.004 0.000 1.552 42 H HN 0.795 nan 8.280 nan 0.000 0.522 43 A N 4.588 127.291 122.820 -0.194 0.000 2.306 43 A HA 0.593 4.913 4.320 -0.000 0.000 0.314 43 A C -0.818 176.754 177.584 -0.020 0.000 1.164 43 A CA -0.581 51.426 52.037 -0.050 0.000 0.822 43 A CB 0.984 19.946 19.000 -0.064 0.000 1.130 43 A HN 0.391 nan 8.150 nan 0.000 0.496 44 V N 2.008 121.976 119.914 0.090 0.000 2.482 44 V HA 0.400 4.520 4.120 -0.000 0.000 0.295 44 V C 0.337 176.474 176.094 0.071 0.000 1.026 44 V CA -0.526 61.843 62.300 0.115 0.000 0.856 44 V CB 1.428 33.356 31.823 0.176 0.000 1.001 44 V HN 0.957 nan 8.190 nan 0.000 0.424 45 S N 6.011 121.743 115.700 0.053 0.000 2.584 45 S HA 0.709 5.179 4.470 -0.000 0.000 0.273 45 S C -1.792 172.833 174.600 0.043 0.000 1.311 45 S CA -0.721 57.501 58.200 0.037 0.000 1.034 45 S CB 1.125 64.338 63.200 0.022 0.000 0.939 45 S HN 0.737 nan 8.310 nan 0.000 0.513 57 P HA 0.127 nan 4.420 nan 0.000 0.261 57 P C -1.773 175.538 177.300 0.019 0.000 1.173 57 P CA -0.637 62.466 63.100 0.006 0.000 0.760 57 P CB 0.297 31.993 31.700 -0.007 0.000 0.783 58 P HA -0.108 nan 4.420 nan 0.000 0.222 58 P C 1.408 178.734 177.300 0.043 0.000 1.147 58 P CA 1.420 64.538 63.100 0.031 0.000 0.790 58 P CB -0.023 31.692 31.700 0.025 0.000 0.780 59 G N -0.571 108.253 108.800 0.040 0.000 2.464 59 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.217 59 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.217 59 G C 1.575 176.530 174.900 0.091 0.000 1.138 59 G CA 0.195 45.329 45.100 0.057 0.000 0.793 59 G HN 0.249 nan 8.290 nan 0.000 0.539 60 V N 0.327 120.280 119.914 0.065 0.000 2.591 60 V HA 0.132 4.252 4.120 -0.000 0.000 0.249 60 V C 2.602 178.795 176.094 0.165 0.000 1.053 60 V CA 1.058 63.408 62.300 0.082 0.000 1.068 60 V CB -0.015 31.809 31.823 0.002 0.000 0.689 60 V HN 0.384 nan 8.190 nan 0.000 0.462 61 L N -0.400 120.893 121.223 0.116 0.000 2.141 61 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 61 L C 2.723 179.670 176.870 0.128 0.000 1.094 61 L CA 1.607 56.516 54.840 0.115 0.000 0.763 61 L CB -0.312 41.791 42.059 0.073 0.000 0.908 61 L HN 0.254 nan 8.230 nan 0.000 0.437 62 R N -1.112 119.464 120.500 0.127 0.000 2.090 62 R HA -0.230 4.110 4.340 -0.000 0.000 0.228 62 R C 2.113 178.494 176.300 0.134 0.000 1.110 62 R CA 1.750 57.913 56.100 0.105 0.000 0.973 62 R CB -0.425 29.929 30.300 0.089 0.000 0.869 62 R HN 0.481 nan 8.270 nan 0.000 0.440 63 W N 1.987 123.296 121.300 0.014 0.000 2.338 63 W HA -0.242 4.418 4.660 -0.000 0.000 0.304 63 W C 1.884 178.429 176.519 0.043 0.000 1.212 63 W CA 1.637 58.992 57.345 0.018 0.000 1.264 63 W CB -0.077 29.383 29.460 -0.001 0.000 1.142 63 W HN 0.138 nan 8.180 nan 0.000 0.512 64 Q N -0.481 119.468 119.800 0.248 0.000 2.096 64 Q HA -0.282 4.058 4.340 -0.000 0.000 0.204 64 Q C 2.321 178.276 176.000 -0.076 0.000 0.982 64 Q CA 1.715 57.569 55.803 0.085 0.000 0.850 64 Q CB -0.523 28.354 28.738 0.232 0.000 0.901 64 Q HN 0.388 nan 8.270 nan 0.000 0.422 65 Q N 0.449 120.226 119.800 -0.038 0.000 2.119 65 Q HA -0.154 4.186 4.340 -0.000 0.000 0.201 65 Q C 1.494 177.410 176.000 -0.139 0.000 0.972 65 Q CA 1.087 56.848 55.803 -0.070 0.000 0.847 65 Q CB -0.022 28.702 28.738 -0.023 0.000 0.903 65 Q HN 0.452 nan 8.270 nan 0.000 0.433 66 D N -0.364 119.929 120.400 -0.177 0.000 2.097 66 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 66 D C 1.848 177.981 176.300 -0.279 0.000 0.984 66 D CA 1.198 55.075 54.000 -0.206 0.000 0.826 66 D CB -0.385 40.288 40.800 -0.211 0.000 0.973 66 D HN 0.374 nan 8.370 nan 0.000 0.460 67 H N 0.280 119.000 119.070 -0.583 0.000 2.352 67 H HA -0.053 4.503 4.556 -0.000 0.000 0.299 67 H C 2.053 177.166 175.328 -0.358 0.000 1.097 67 H CA 2.241 57.939 56.048 -0.584 0.000 1.311 67 H CB -0.371 28.776 29.762 -1.024 0.000 1.377 67 H HN 0.141 nan 8.280 nan 0.000 0.504 68 G N -0.232 108.341 108.800 -0.379 0.000 2.422 68 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 68 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 68 G C 1.826 176.483 174.900 -0.405 0.000 1.140 68 G CA 0.451 45.191 45.100 -0.600 0.000 0.775 68 G HN 0.380 nan 8.290 nan 0.000 0.545 69 R N -0.528 119.821 120.500 -0.253 0.000 2.090 69 R HA -0.059 4.281 4.340 -0.000 0.000 0.228 69 R C 2.229 178.441 176.300 -0.147 0.000 1.110 69 R CA 1.069 57.071 56.100 -0.164 0.000 0.973 69 R CB -0.486 29.748 30.300 -0.110 0.000 0.869 69 R HN 0.524 nan 8.270 nan 0.000 0.440 70 H N 0.075 118.991 119.070 -0.255 0.000 2.389 70 H HA -0.107 4.449 4.556 -0.000 0.000 0.299 70 H C 1.647 176.837 175.328 -0.230 0.000 1.081 70 H CA 1.321 57.233 56.048 -0.227 0.000 1.345 70 H CB 0.354 29.965 29.762 -0.251 0.000 1.393 70 H HN 0.116 nan 8.280 nan 0.000 0.520 71 L N 1.081 122.103 121.223 -0.337 0.000 2.005 71 L HA -0.170 4.170 4.340 -0.000 0.000 0.207 71 L C 2.746 179.482 176.870 -0.223 0.000 1.072 71 L CA 0.924 55.581 54.840 -0.305 0.000 0.744 71 L CB -0.907 40.988 42.059 -0.273 0.000 0.895 71 L HN 0.323 nan 8.230 nan 0.000 0.433 72 I N -0.418 120.035 120.570 -0.196 0.000 2.335 72 I HA -0.294 3.876 4.170 -0.000 0.000 0.251 72 I C 2.269 178.314 176.117 -0.120 0.000 1.129 72 I CA 1.330 62.558 61.300 -0.120 0.000 1.402 72 I CB -0.933 37.007 38.000 -0.100 0.000 1.069 72 I HN 0.416 nan 8.210 nan 0.000 0.424 73 D N 0.898 121.199 120.400 -0.166 0.000 2.085 73 D HA -0.189 4.451 4.640 -0.000 0.000 0.199 73 D C 1.599 177.802 176.300 -0.162 0.000 0.981 73 D CA 1.188 55.098 54.000 -0.149 0.000 0.834 73 D CB 0.120 40.827 40.800 -0.155 0.000 0.992 73 D HN 0.206 nan 8.370 nan 0.000 0.457 74 D N 0.535 120.784 120.400 -0.253 0.000 2.149 74 D HA -0.184 4.456 4.640 -0.000 0.000 0.194 74 D C 1.911 178.140 176.300 -0.120 0.000 1.001 74 D CA 1.294 55.170 54.000 -0.207 0.000 0.849 74 D CB -0.301 40.331 40.800 -0.280 0.000 0.939 74 D HN 0.238 nan 8.370 nan 0.000 0.449 75 A N 0.537 123.293 122.820 -0.107 0.000 1.908 75 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 75 A C 2.446 180.004 177.584 -0.043 0.000 1.181 75 A CA 1.035 53.038 52.037 -0.057 0.000 0.627 75 A CB -0.736 18.241 19.000 -0.039 0.000 0.818 75 A HN 0.252 nan 8.150 nan 0.000 0.445 76 L N -1.119 120.073 121.223 -0.051 0.000 2.156 76 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 76 L C 2.465 179.311 176.870 -0.039 0.000 1.095 76 L CA 1.286 56.103 54.840 -0.038 0.000 0.770 76 L CB -0.311 41.726 42.059 -0.037 0.000 0.914 76 L HN 0.338 nan 8.230 nan 0.000 0.439 77 K N -0.484 119.886 120.400 -0.050 0.000 2.148 77 K HA -0.085 4.235 4.320 -0.000 0.000 0.204 77 K C 2.028 178.607 176.600 -0.034 0.000 1.050 77 K CA 0.845 57.107 56.287 -0.042 0.000 0.942 77 K CB -0.027 32.442 32.500 -0.051 0.000 0.724 77 K HN 0.093 nan 8.250 nan 0.000 0.446 78 V N 0.852 120.746 119.914 -0.034 0.000 2.453 78 V HA -0.182 3.938 4.120 -0.000 0.000 0.247 78 V C 2.158 178.240 176.094 -0.019 0.000 1.048 78 V CA 1.229 63.516 62.300 -0.022 0.000 1.049 78 V CB -0.117 31.696 31.823 -0.017 0.000 0.672 78 V HN 0.060 nan 8.190 nan 0.000 0.457 79 V N 0.042 119.943 119.914 -0.022 0.000 2.392 79 V HA -0.315 3.805 4.120 -0.000 0.000 0.249 79 V C 2.361 178.436 176.094 -0.032 0.000 1.059 79 V CA 2.472 64.757 62.300 -0.024 0.000 1.051 79 V CB -0.475 31.334 31.823 -0.023 0.000 0.658 79 V HN 0.657 nan 8.190 nan 0.000 0.455 80 E N -0.839 119.343 120.200 -0.031 0.000 2.250 80 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 80 E C 2.268 178.849 176.600 -0.032 0.000 0.986 80 E CA 0.229 56.609 56.400 -0.033 0.000 0.849 80 E CB 0.031 29.713 29.700 -0.029 0.000 0.797 80 E HN 0.623 nan 8.360 nan 0.000 0.482 81 Q N -0.306 119.478 119.800 -0.026 0.000 2.234 81 Q HA -0.168 4.172 4.340 -0.000 0.000 0.206 81 Q C 1.827 177.810 176.000 -0.027 0.000 0.980 81 Q CA 1.282 57.072 55.803 -0.022 0.000 0.869 81 Q CB 0.058 28.787 28.738 -0.015 0.000 0.912 81 Q HN 0.285 nan 8.270 nan 0.000 0.436 82 A N 0.191 122.991 122.820 -0.034 0.000 1.887 82 A HA 0.060 4.380 4.320 -0.000 0.000 0.210 82 A C 1.171 178.710 177.584 -0.075 0.000 1.221 82 A CA -0.043 51.966 52.037 -0.047 0.000 0.635 82 A CB -0.073 18.903 19.000 -0.041 0.000 0.881 82 A HN 0.164 nan 8.150 nan 0.000 0.456 83 S N 0.994 116.651 115.700 -0.073 0.000 2.599 83 S HA 0.108 4.578 4.470 -0.000 0.000 0.303 83 S C 1.010 175.555 174.600 -0.093 0.000 1.267 83 S CA -0.103 58.046 58.200 -0.086 0.000 1.055 83 S CB 0.437 63.596 63.200 -0.068 0.000 0.790 83 S HN 0.297 nan 8.310 nan 0.000 0.500 84 L N 2.728 123.880 121.223 -0.117 0.000 2.189 84 L HA 0.249 4.588 4.340 -0.000 0.000 0.199 84 L C 1.798 178.621 176.870 -0.078 0.000 1.074 84 L CA 1.558 56.329 54.840 -0.115 0.000 0.783 84 L CB -1.354 40.601 42.059 -0.174 0.000 0.955 84 L HN 0.451 nan 8.230 nan 0.000 0.460 85 R N -0.304 120.151 120.500 -0.075 0.000 1.364 85 R HA 0.487 4.827 4.340 -0.000 0.000 0.097 85 R C 1.260 177.531 176.300 -0.048 0.000 0.962 85 R CA 0.774 56.841 56.100 -0.054 0.000 1.960 85 R CB -0.619 29.651 30.300 -0.050 0.000 1.053 85 R HN 0.125 nan 8.270 nan 0.000 0.714 86 A N -0.174 122.620 122.820 -0.043 0.000 2.431 86 A HA 0.381 4.701 4.320 -0.000 0.000 0.239 86 A C 0.721 178.279 177.584 -0.043 0.000 1.230 86 A CA 0.234 52.248 52.037 -0.038 0.000 0.928 86 A CB 0.041 19.023 19.000 -0.031 0.000 1.006 86 A HN 0.477 nan 8.150 nan 0.000 0.520 87 G N 0.816 109.585 108.800 -0.050 0.000 2.562 87 G HA2 0.497 4.457 3.960 -0.000 0.000 0.275 87 G HA3 0.497 4.457 3.960 -0.000 0.000 0.275 87 G C -2.655 172.208 174.900 -0.061 0.000 1.196 87 G CA -1.398 43.669 45.100 -0.055 0.000 0.908 87 G HN 0.125 nan 8.290 nan 0.000 0.524 88 P HA 0.175 nan 4.420 nan 0.000 0.272 88 P C -2.006 175.256 177.300 -0.064 0.000 1.223 88 P CA -1.182 61.878 63.100 -0.066 0.000 0.784 88 P CB 1.217 32.875 31.700 -0.069 0.000 0.923 89 P HA -0.102 nan 4.420 nan 0.000 0.210 89 P C 0.287 177.539 177.300 -0.080 0.000 1.185 89 P CA 1.742 64.805 63.100 -0.062 0.000 0.924 89 P CB -0.384 31.281 31.700 -0.058 0.000 0.786 90 T N -0.016 114.463 114.554 -0.125 0.000 2.875 90 T HA 0.432 4.782 4.350 -0.000 0.000 0.284 90 T C -0.334 174.242 174.700 -0.207 0.000 0.995 90 T CA -0.413 61.564 62.100 -0.206 0.000 1.060 90 T CB 1.357 70.000 68.868 -0.374 0.000 0.967 90 T HN -0.344 nan 8.240 nan 0.000 0.476 91 V N 3.699 123.516 119.914 -0.162 0.000 2.380 91 V HA 0.269 4.389 4.120 -0.000 0.000 0.272 91 V C -0.363 175.755 176.094 0.039 0.000 1.011 91 V CA -0.766 61.492 62.300 -0.071 0.000 0.826 91 V CB 0.084 31.889 31.823 -0.029 0.000 1.040 91 V HN 0.915 nan 8.190 nan 0.000 0.441 92 H N 1.500 120.569 119.070 -0.002 0.000 2.488 92 H HA 0.716 5.272 4.556 -0.000 0.000 0.347 92 H C 0.008 175.337 175.328 0.002 0.000 1.174 92 H CA -0.301 55.747 56.048 0.001 0.000 1.307 92 H CB 1.859 31.624 29.762 0.005 0.000 1.517 92 H HN 0.574 nan 8.280 nan 0.000 0.554 93 S N 1.373 117.143 115.700 0.118 0.000 2.566 93 S HA 0.280 4.750 4.470 -0.000 0.000 0.273 93 S C -1.483 173.128 174.600 0.018 0.000 1.157 93 S CA -0.722 57.510 58.200 0.053 0.000 0.938 93 S CB 1.503 64.720 63.200 0.029 0.000 1.087 93 S HN 0.754 nan 8.310 nan 0.000 0.474 94 E N 3.330 123.545 120.200 0.026 0.000 2.343 94 E HA 0.551 4.901 4.350 -0.000 0.000 0.278 94 E C -1.533 175.092 176.600 0.042 0.000 0.910 94 E CA -0.597 55.814 56.400 0.018 0.000 0.757 94 E CB 1.506 31.216 29.700 0.018 0.000 1.218 94 E HN 0.671 nan 8.360 nan 0.000 0.435 95 I N 4.168 124.758 120.570 0.035 0.000 2.464 95 I HA 0.262 4.432 4.170 -0.000 0.000 0.277 95 I C -0.712 175.444 176.117 0.065 0.000 1.040 95 I CA -0.850 60.491 61.300 0.068 0.000 1.153 95 I CB 1.407 39.422 38.000 0.025 0.000 1.274 95 I HN 0.229 nan 8.210 nan 0.000 0.469 96 V N 8.023 127.982 119.914 0.075 0.000 2.498 96 V HA 0.224 4.344 4.120 -0.000 0.000 0.279 96 V C -1.788 174.340 176.094 0.057 0.000 1.048 96 V CA -1.310 61.020 62.300 0.050 0.000 0.967 96 V CB 1.061 32.905 31.823 0.036 0.000 0.988 96 V HN 0.546 nan 8.190 nan 0.000 0.473 97 P HA 0.452 nan 4.420 nan 0.000 0.219 97 P C -0.504 176.816 177.300 0.033 0.000 1.832 97 P CA 0.223 63.349 63.100 0.044 0.000 1.014 97 P CB 0.532 32.253 31.700 0.035 0.000 1.939 98 A N 0.860 123.698 122.820 0.030 0.000 2.588 98 A HA 0.748 5.068 4.320 -0.000 0.000 0.290 98 A C -0.927 176.663 177.584 0.011 0.000 1.136 98 A CA -0.744 51.304 52.037 0.018 0.000 0.681 98 A CB 0.881 19.888 19.000 0.013 0.000 1.282 98 A HN 0.242 nan 8.150 nan 0.000 0.421 99 A N -0.005 122.817 122.820 0.003 0.000 2.477 99 A HA 0.545 4.865 4.320 -0.000 0.000 0.246 99 A C 1.457 179.031 177.584 -0.016 0.000 1.078 99 A CA 0.537 52.570 52.037 -0.007 0.000 0.770 99 A CB -0.188 18.806 19.000 -0.010 0.000 1.011 99 A HN 2.307 nan 8.150 nan 0.000 0.494 100 A N 2.642 125.444 122.820 -0.029 0.000 1.873 100 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 100 A C 2.009 179.577 177.584 -0.027 0.000 1.193 100 A CA 2.297 54.310 52.037 -0.040 0.000 0.629 100 A CB -1.030 17.936 19.000 -0.057 0.000 0.826 100 A HN 0.913 nan 8.150 nan 0.000 0.447 101 V N 0.409 120.307 119.914 -0.027 0.000 2.244 101 V HA -0.142 3.978 4.120 -0.000 0.000 0.244 101 V C -0.086 175.993 176.094 -0.025 0.000 1.042 101 V CA 2.391 64.674 62.300 -0.028 0.000 1.006 101 V CB -1.607 30.190 31.823 -0.044 0.000 0.641 101 V HN 0.378 nan 8.190 nan 0.000 0.446 102 P HA -0.179 nan 4.420 nan 0.000 0.216 102 P C 1.952 179.253 177.300 0.002 0.000 1.150 102 P CA 2.202 65.289 63.100 -0.021 0.000 0.843 102 P CB -0.166 31.521 31.700 -0.022 0.000 0.787 103 T N -1.506 113.049 114.554 0.002 0.000 2.770 103 T HA -0.060 4.290 4.350 -0.000 0.000 0.263 103 T C 1.761 176.473 174.700 0.020 0.000 1.039 103 T CA 0.935 63.041 62.100 0.010 0.000 1.142 103 T CB -0.824 68.048 68.868 0.008 0.000 0.868 103 T HN -0.086 nan 8.240 nan 0.000 0.435 104 L N 0.746 121.978 121.223 0.016 0.000 2.093 104 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 104 L C 2.801 179.701 176.870 0.050 0.000 1.085 104 L CA 0.795 55.651 54.840 0.027 0.000 0.755 104 L CB -0.467 41.600 42.059 0.014 0.000 0.904 104 L HN 0.183 nan 8.230 nan 0.000 0.435 105 V N -0.072 119.876 119.914 0.056 0.000 2.343 105 V HA -0.326 3.794 4.120 -0.000 0.000 0.247 105 V C 2.129 178.316 176.094 0.155 0.000 1.051 105 V CA 2.197 64.563 62.300 0.110 0.000 1.036 105 V CB -0.399 31.480 31.823 0.092 0.000 0.654 105 V HN 0.468 nan 8.190 nan 0.000 0.451 106 D N -0.585 119.866 120.400 0.085 0.000 2.117 106 D HA -0.154 4.486 4.640 -0.000 0.000 0.198 106 D C 2.156 178.477 176.300 0.034 0.000 0.982 106 D CA 1.348 55.377 54.000 0.048 0.000 0.828 106 D CB -0.114 40.699 40.800 0.023 0.000 0.967 106 D HN 0.335 nan 8.370 nan 0.000 0.464 107 M N -0.123 119.503 119.600 0.043 0.000 2.374 107 M HA -0.082 4.398 4.480 -0.000 0.000 0.264 107 M C 2.029 178.360 176.300 0.052 0.000 1.067 107 M CA 0.938 56.262 55.300 0.039 0.000 1.103 107 M CB -0.077 32.546 32.600 0.040 0.000 1.402 107 M HN 0.084 nan 8.290 nan 0.000 0.444 108 S N 0.188 115.936 115.700 0.080 0.000 2.474 108 S HA -0.070 4.400 4.470 -0.000 0.000 0.235 108 S C 1.597 176.256 174.600 0.099 0.000 0.997 108 S CA 0.656 58.915 58.200 0.099 0.000 0.949 108 S CB -0.368 62.909 63.200 0.129 0.000 0.766 108 S HN 0.455 nan 8.310 nan 0.000 0.517 109 K N 1.038 121.468 120.400 0.051 0.000 2.280 109 K HA -0.013 4.307 4.320 -0.000 0.000 0.202 109 K C 0.338 176.943 176.600 0.008 0.000 1.047 109 K CA 1.278 57.553 56.287 -0.020 0.000 0.942 109 K CB -0.056 32.365 32.500 -0.131 0.000 0.739 109 K HN 0.442 nan 8.250 nan 0.000 0.457 110 D N -0.375 120.039 120.400 0.023 0.000 2.623 110 D HA 0.172 4.812 4.640 -0.000 0.000 0.252 110 D C -0.671 175.654 176.300 0.041 0.000 1.294 110 D CA 0.074 54.090 54.000 0.028 0.000 0.824 110 D CB 0.911 41.725 40.800 0.024 0.000 1.070 110 D HN 0.089 nan 8.370 nan 0.000 0.487 111 A N -0.181 122.669 122.820 0.050 0.000 2.354 111 A HA 0.551 4.871 4.320 -0.000 0.000 0.321 111 A C 1.060 178.678 177.584 0.057 0.000 1.125 111 A CA -0.490 51.580 52.037 0.055 0.000 0.799 111 A CB 1.613 20.650 19.000 0.061 0.000 1.293 111 A HN -0.056 nan 8.150 nan 0.000 0.452 112 V N 0.035 119.983 119.914 0.057 0.000 2.374 112 V HA 0.121 4.241 4.120 -0.000 0.000 0.241 112 V C 0.045 176.182 176.094 0.072 0.000 1.034 112 V CA 1.143 63.480 62.300 0.061 0.000 1.037 112 V CB -0.375 31.481 31.823 0.056 0.000 0.682 112 V HN 0.608 nan 8.190 nan 0.000 0.463 113 L N -0.224 121.047 121.223 0.081 0.000 2.388 113 L HA 0.643 4.983 4.340 -0.000 0.000 0.264 113 L C -0.663 176.256 176.870 0.083 0.000 0.998 113 L CA -0.414 54.483 54.840 0.095 0.000 0.817 113 L CB 1.772 43.925 42.059 0.156 0.000 1.338 113 L HN 0.190 nan 8.230 nan 0.000 0.414 114 M N 3.660 123.294 119.600 0.058 0.000 2.114 114 M HA 0.642 5.122 4.480 -0.000 0.000 0.332 114 M C -1.687 174.621 176.300 0.013 0.000 1.014 114 M CA -0.302 55.022 55.300 0.040 0.000 0.956 114 M CB 1.252 33.869 32.600 0.027 0.000 1.551 114 M HN 0.170 nan 8.290 nan 0.000 0.427 115 V N 6.549 126.479 119.914 0.027 0.000 2.409 115 V HA 0.844 4.964 4.120 -0.000 0.000 0.291 115 V C -0.696 175.382 176.094 -0.027 0.000 1.020 115 V CA -0.597 61.697 62.300 -0.010 0.000 0.848 115 V CB 1.470 33.345 31.823 0.088 0.000 0.990 115 V HN 0.788 nan 8.190 nan 0.000 0.430 116 V N 1.784 121.650 119.914 -0.080 0.000 3.114 116 V HA 0.985 5.105 4.120 -0.000 0.000 0.308 116 V C 0.405 176.430 176.094 -0.115 0.000 1.168 116 V CA -0.557 61.700 62.300 -0.071 0.000 1.015 116 V CB 1.539 33.326 31.823 -0.059 0.000 1.050 116 V HN 0.884 nan 8.190 nan 0.000 0.433 117 G N -0.606 108.142 108.800 -0.087 0.000 2.636 117 G HA2 0.312 4.271 3.960 -0.000 0.000 0.246 117 G HA3 0.312 4.271 3.960 -0.000 0.000 0.246 117 G C 0.998 175.820 174.900 -0.130 0.000 1.216 117 G CA 0.270 45.304 45.100 -0.109 0.000 0.854 117 G HN 1.765 nan 8.290 nan 0.000 0.572 118 C N 0.584 119.786 119.300 -0.164 0.000 2.507 118 C HA 0.471 4.931 4.460 -0.000 0.000 0.280 118 C C 0.836 175.791 174.990 -0.059 0.000 1.345 118 C CA -0.207 58.726 59.018 -0.141 0.000 1.736 118 C CB -1.315 26.300 27.740 -0.208 0.000 2.060 118 C HN 0.422 nan 8.230 nan 0.000 0.498 119 L N 0.976 122.180 121.223 -0.032 0.000 2.362 119 L HA 0.672 5.012 4.340 -0.000 0.000 0.271 119 L C 0.789 177.662 176.870 0.005 0.000 1.002 119 L CA 0.126 54.961 54.840 -0.010 0.000 0.818 119 L CB 1.897 43.957 42.059 0.002 0.000 1.298 119 L HN 0.422 nan 8.230 nan 0.000 0.420 120 G N -0.188 108.624 108.800 0.020 0.000 2.940 120 G HA2 0.281 4.241 3.960 -0.000 0.000 0.164 120 G HA3 0.281 4.241 3.960 -0.000 0.000 0.164 120 G C 0.811 175.750 174.900 0.065 0.000 1.326 120 G CA 0.437 45.559 45.100 0.037 0.000 1.020 120 G HN 0.612 nan 8.290 nan 0.000 0.586 121 S N -1.357 114.392 115.700 0.081 0.000 2.446 121 S HA 0.118 4.588 4.470 -0.000 0.000 0.225 121 S C 1.837 176.502 174.600 0.108 0.000 1.016 121 S CA 0.971 59.232 58.200 0.101 0.000 0.943 121 S CB 0.036 63.310 63.200 0.123 0.000 0.786 121 S HN 0.860 nan 8.310 nan 0.000 0.508 122 G N 2.900 111.765 108.800 0.109 0.000 3.562 122 G HA2 0.288 4.248 3.960 -0.000 0.000 0.279 122 G HA3 0.288 4.248 3.960 -0.000 0.000 0.279 122 G C 0.255 175.297 174.900 0.235 0.000 1.314 122 G CA -0.893 44.293 45.100 0.143 0.000 1.189 122 G HN 0.664 nan 8.290 nan 0.000 0.562 123 R N -0.364 120.259 120.500 0.205 0.000 2.532 123 R HA 0.702 5.042 4.340 -0.000 0.000 0.272 123 R C -0.657 175.861 176.300 0.363 0.000 1.032 123 R CA -0.857 55.360 56.100 0.195 0.000 1.089 123 R CB 1.152 31.500 30.300 0.079 0.000 1.098 123 R HN 0.245 nan 8.270 nan 0.000 0.526 124 W N -0.518 120.787 121.300 0.009 0.000 3.146 124 W HA 0.306 4.966 4.660 -0.000 0.000 0.319 124 W C -2.551 173.972 176.519 0.006 0.000 1.258 124 W CA -2.769 54.580 57.345 0.007 0.000 1.189 124 W CB -0.629 28.833 29.460 0.004 0.000 1.412 124 W HN 0.392 nan 8.180 nan 0.000 0.567 125 P HA -0.284 nan 4.420 nan 0.000 0.229 125 P C 1.801 179.037 177.300 -0.107 0.000 1.147 125 P CA 3.884 67.007 63.100 0.040 0.000 0.949 125 P CB -0.505 31.266 31.700 0.117 0.000 0.786 126 G N -0.577 108.071 108.800 -0.253 0.000 2.414 126 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.215 126 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.215 126 G C 0.746 175.416 174.900 -0.384 0.000 1.188 126 G CA 0.231 45.125 45.100 -0.343 0.000 0.783 126 G HN 0.293 nan 8.290 nan 0.000 0.537 127 R N 0.164 120.309 120.500 -0.591 0.000 2.784 127 R HA 0.350 4.690 4.340 -0.000 0.000 0.266 127 R C 0.782 176.943 176.300 -0.231 0.000 1.044 127 R CA 0.490 56.339 56.100 -0.419 0.000 1.151 127 R CB 0.368 30.372 30.300 -0.494 0.000 1.037 127 R HN 0.405 nan 8.270 nan 0.000 0.478 128 L N -1.362 119.767 121.223 -0.157 0.000 3.386 128 L HA 0.469 4.809 4.340 -0.000 0.000 0.307 128 L C -0.909 175.927 176.870 -0.056 0.000 1.235 128 L CA -0.292 54.494 54.840 -0.089 0.000 1.056 128 L CB 0.748 42.761 42.059 -0.076 0.000 1.453 128 L HN 0.333 nan 8.230 nan 0.000 0.615 129 L N 1.289 122.470 121.223 -0.071 0.000 2.676 129 L HA 0.794 5.134 4.340 -0.000 0.000 0.262 129 L C 0.199 177.039 176.870 -0.049 0.000 0.932 129 L CA -0.043 54.768 54.840 -0.050 0.000 0.932 129 L CB 1.827 43.861 42.059 -0.042 0.000 1.355 129 L HN 0.135 nan 8.230 nan 0.000 0.421 130 G N 0.826 109.604 108.800 -0.036 0.000 2.616 130 G HA2 0.389 4.349 3.960 -0.000 0.000 0.268 130 G HA3 0.389 4.349 3.960 -0.000 0.000 0.268 130 G C 0.855 175.749 174.900 -0.012 0.000 1.213 130 G CA 0.218 45.307 45.100 -0.019 0.000 0.926 130 G HN 0.818 nan 8.290 nan 0.000 0.523 131 S N -1.105 114.596 115.700 0.001 0.000 2.402 131 S HA -0.129 4.341 4.470 -0.000 0.000 0.229 131 S C 2.153 176.752 174.600 -0.001 0.000 1.021 131 S CA 1.282 59.484 58.200 0.004 0.000 0.974 131 S CB -0.245 62.961 63.200 0.010 0.000 0.800 131 S HN 0.260 nan 8.310 nan 0.000 0.484 132 V N 3.000 122.909 119.914 -0.008 0.000 2.283 132 V HA -0.129 3.991 4.120 -0.000 0.000 0.243 132 V C 3.132 179.217 176.094 -0.016 0.000 1.039 132 V CA 1.862 64.153 62.300 -0.014 0.000 1.016 132 V CB -1.276 30.533 31.823 -0.023 0.000 0.650 132 V HN 0.757 nan 8.190 nan 0.000 0.449 133 S N 0.055 115.739 115.700 -0.027 0.000 2.370 133 S HA -0.255 4.215 4.470 -0.000 0.000 0.226 133 S C 2.181 176.765 174.600 -0.028 0.000 1.033 133 S CA 1.881 60.057 58.200 -0.040 0.000 1.011 133 S CB -0.783 62.381 63.200 -0.060 0.000 0.852 133 S HN 0.524 nan 8.310 nan 0.000 0.457 134 S N 1.941 117.632 115.700 -0.016 0.000 2.356 134 S HA 0.011 4.481 4.470 -0.000 0.000 0.223 134 S C 2.088 176.705 174.600 0.028 0.000 1.032 134 S CA 1.470 59.667 58.200 -0.005 0.000 1.005 134 S CB -1.313 61.886 63.200 -0.002 0.000 0.867 134 S HN 0.720 nan 8.310 nan 0.000 0.449 135 G N 1.067 109.897 108.800 0.050 0.000 2.408 135 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.217 135 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.217 135 G C 1.371 176.363 174.900 0.154 0.000 1.150 135 G CA 0.804 45.980 45.100 0.126 0.000 0.776 135 G HN 0.469 nan 8.290 nan 0.000 0.542 136 L N -0.039 121.218 121.223 0.056 0.000 2.093 136 L HA 0.167 4.507 4.340 -0.000 0.000 0.208 136 L C 2.530 179.403 176.870 0.005 0.000 1.085 136 L CA 0.882 55.741 54.840 0.032 0.000 0.755 136 L CB -0.626 41.433 42.059 0.000 0.000 0.904 136 L HN 0.110 nan 8.230 nan 0.000 0.435 137 L N -0.811 120.403 121.223 -0.016 0.000 2.265 137 L HA -0.132 4.208 4.340 -0.000 0.000 0.215 137 L C 2.410 179.230 176.870 -0.084 0.000 1.117 137 L CA 1.566 56.375 54.840 -0.052 0.000 0.782 137 L CB -0.565 41.461 42.059 -0.054 0.000 0.914 137 L HN 0.252 nan 8.230 nan 0.000 0.441 138 R N -2.952 117.497 120.500 -0.084 0.000 2.282 138 R HA 0.131 4.471 4.340 -0.000 0.000 0.195 138 R C 1.031 177.030 176.300 -0.501 0.000 0.909 138 R CA 0.338 56.277 56.100 -0.269 0.000 1.039 138 R CB 0.227 30.357 30.300 -0.285 0.000 1.015 138 R HN 0.427 nan 8.270 nan 0.000 0.513 139 H N -1.077 117.931 119.070 -0.104 0.000 3.643 139 H HA 0.336 4.892 4.556 -0.000 0.000 0.256 139 H C 0.091 175.264 175.328 -0.259 0.000 1.107 139 H CA 0.056 56.012 56.048 -0.154 0.000 1.175 139 H CB 0.653 30.363 29.762 -0.088 0.000 1.519 139 H HN 0.074 nan 8.280 nan 0.000 0.565 140 A N 0.686 123.469 122.820 -0.063 0.000 2.561 140 A HA -0.057 4.263 4.320 -0.000 0.000 0.234 140 A C -0.127 177.350 177.584 -0.177 0.000 1.055 140 A CA 0.304 52.303 52.037 -0.062 0.000 0.756 140 A CB 0.001 18.994 19.000 -0.011 0.000 0.986 140 A HN 0.602 nan 8.150 nan 0.000 0.505 141 H N -0.386 118.703 119.070 0.032 0.000 2.519 141 H HA 0.325 4.881 4.556 -0.000 0.000 0.289 141 H C 0.284 175.626 175.328 0.023 0.000 1.040 141 H CA 0.637 56.701 56.048 0.026 0.000 1.165 141 H CB 0.079 29.858 29.762 0.029 0.000 1.462 141 H HN 0.873 nan 8.280 nan 0.000 0.555 142 C N -3.334 116.017 119.300 0.086 0.000 3.288 142 C HA 0.522 4.982 4.460 -0.000 0.000 0.318 142 C C -2.871 172.136 174.990 0.028 0.000 1.356 142 C CA -2.627 56.428 59.018 0.063 0.000 1.359 142 C CB 1.871 29.655 27.740 0.074 0.000 1.688 142 C HN -0.029 nan 8.230 nan 0.000 0.467 143 P HA 0.191 nan 4.420 nan 0.000 0.264 143 P C -0.644 176.653 177.300 -0.005 0.000 1.179 143 P CA 0.352 63.455 63.100 0.006 0.000 0.763 143 P CB 0.305 32.018 31.700 0.022 0.000 0.806 144 V N 4.722 124.614 119.914 -0.036 0.000 2.448 144 V HA 0.227 4.347 4.120 -0.000 0.000 0.295 144 V C 0.090 176.117 176.094 -0.112 0.000 1.025 144 V CA -0.617 61.648 62.300 -0.058 0.000 0.859 144 V CB 2.080 33.867 31.823 -0.061 0.000 0.988 144 V HN 0.187 nan 8.190 nan 0.000 0.431 145 V N 6.007 125.829 119.914 -0.155 0.000 2.370 145 V HA 0.440 4.560 4.120 -0.000 0.000 0.279 145 V C -0.035 175.865 176.094 -0.323 0.000 1.029 145 V CA -0.492 61.624 62.300 -0.307 0.000 0.870 145 V CB 1.402 32.917 31.823 -0.512 0.000 0.984 145 V HN 0.563 nan 8.190 nan 0.000 0.451 146 I N 6.172 126.540 120.570 -0.338 0.000 2.321 146 I HA 0.448 4.618 4.170 -0.000 0.000 0.291 146 I C -0.219 175.583 176.117 -0.525 0.000 0.998 146 I CA -0.291 60.791 61.300 -0.363 0.000 1.227 146 I CB 1.450 39.273 38.000 -0.295 0.000 1.368 146 I HN 0.433 nan 8.210 nan 0.000 0.466 147 I N 6.398 126.663 120.570 -0.509 0.000 2.493 147 I HA 0.336 4.506 4.170 -0.000 0.000 0.298 147 I C 0.225 176.022 176.117 -0.533 0.000 0.998 147 I CA -0.319 60.693 61.300 -0.480 0.000 1.137 147 I CB 1.312 39.147 38.000 -0.276 0.000 1.310 147 I HN 0.389 nan 8.210 nan 0.000 0.445 148 H N 4.181 123.201 119.070 -0.083 0.000 2.529 148 H HA 0.267 4.823 4.556 -0.000 0.000 0.348 148 H C -0.310 175.002 175.328 -0.027 0.000 1.152 148 H CA -0.628 55.388 56.048 -0.052 0.000 1.202 148 H CB 1.529 31.259 29.762 -0.053 0.000 1.562 148 H HN 0.617 nan 8.280 nan 0.000 0.515 149 D N 0.468 120.926 120.400 0.098 0.000 2.379 149 D HA -0.092 4.548 4.640 -0.000 0.000 0.243 149 D C 0.382 176.718 176.300 0.060 0.000 1.088 149 D CA 0.485 54.522 54.000 0.061 0.000 0.925 149 D CB 0.078 40.907 40.800 0.047 0.000 0.888 149 D HN 0.622 nan 8.370 nan 0.000 0.529 150 E N 0.061 120.306 120.200 0.075 0.000 2.601 150 E HA 0.038 4.388 4.350 -0.000 0.000 0.219 150 E C -0.389 176.242 176.600 0.051 0.000 0.964 150 E CA -0.499 55.929 56.400 0.046 0.000 1.050 150 E CB 0.548 30.258 29.700 0.018 0.000 1.068 150 E HN 0.151 nan 8.360 nan 0.000 0.496 151 D N 1.790 122.238 120.400 0.080 0.000 2.443 151 D HA 0.055 4.695 4.640 -0.000 0.000 0.239 151 D C -0.237 176.110 176.300 0.078 0.000 1.136 151 D CA 0.479 54.528 54.000 0.082 0.000 0.879 151 D CB 1.055 41.910 40.800 0.091 0.000 1.195 151 D HN -0.198 nan 8.370 nan 0.000 0.443 152 S N 0.924 116.670 115.700 0.077 0.000 2.465 152 S HA 0.269 4.739 4.470 -0.000 0.000 0.279 152 S C 1.043 175.714 174.600 0.120 0.000 1.201 152 S CA -0.677 57.571 58.200 0.081 0.000 1.053 152 S CB 1.027 64.263 63.200 0.061 0.000 0.953 152 S HN 0.289 nan 8.310 nan 0.000 0.488 153 V N 3.165 123.151 119.914 0.119 0.000 3.305 153 V HA 0.050 4.170 4.120 -0.000 0.000 0.247 153 V C 1.734 177.885 176.094 0.096 0.000 1.426 153 V CA 0.052 62.440 62.300 0.146 0.000 1.162 153 V CB -0.117 31.821 31.823 0.192 0.000 0.961 153 V HN 0.650 nan 8.190 nan 0.000 0.449 154 M N 0.424 120.069 119.600 0.076 0.000 2.098 154 M HA 0.137 4.617 4.480 -0.000 0.000 0.262 154 M C -1.171 175.174 176.300 0.075 0.000 1.072 154 M CA 1.099 56.433 55.300 0.057 0.000 1.133 154 M CB -2.100 30.526 32.600 0.043 0.000 1.344 154 M HN 0.214 nan 8.290 nan 0.000 0.414 155 P HA -0.037 nan 4.420 nan 0.000 0.261 155 P C -0.461 176.916 177.300 0.129 0.000 1.173 155 P CA 0.956 64.102 63.100 0.077 0.000 0.760 155 P CB 0.160 31.890 31.700 0.049 0.000 0.783 156 H N 2.139 121.210 119.070 0.002 0.000 3.038 156 H HA 0.358 4.914 4.556 -0.000 0.000 0.362 156 H C -2.291 173.035 175.328 -0.003 0.000 1.167 156 H CA -1.529 54.517 56.048 -0.003 0.000 1.197 156 H CB 1.635 31.390 29.762 -0.011 0.000 1.840 156 H HN 0.300 nan 8.280 nan 0.000 0.540 157 P HA 0.174 nan 4.420 nan 0.000 0.274 157 P C -0.944 176.085 177.300 -0.451 0.000 1.246 157 P CA -0.590 61.937 63.100 -0.954 0.000 0.795 157 P CB 0.829 32.209 31.700 -0.534 0.000 1.006 158 Q N 0.714 120.276 119.800 -0.397 0.000 2.347 158 Q HA 0.151 4.491 4.340 -0.000 0.000 0.262 158 Q C 0.292 176.233 176.000 -0.098 0.000 0.980 158 Q CA -0.064 55.657 55.803 -0.136 0.000 0.867 158 Q CB 1.075 29.794 28.738 -0.031 0.000 1.242 158 Q HN 0.214 nan 8.270 nan 0.000 0.453 159 Q N 1.947 121.707 119.800 -0.067 0.000 2.376 159 Q HA 0.307 4.647 4.340 -0.000 0.000 0.206 159 Q C -0.122 175.862 176.000 -0.026 0.000 0.921 159 Q CA 0.581 56.356 55.803 -0.047 0.000 0.911 159 Q CB 0.117 28.831 28.738 -0.041 0.000 1.032 159 Q HN 0.668 nan 8.270 nan 0.000 0.510 160 A N 4.250 127.059 122.820 -0.018 0.000 2.511 160 A HA 0.257 4.577 4.320 -0.000 0.000 0.242 160 A C -2.010 175.568 177.584 -0.010 0.000 1.069 160 A CA -0.793 51.238 52.037 -0.010 0.000 0.763 160 A CB -0.269 18.730 19.000 -0.001 0.000 1.001 160 A HN -0.008 nan 8.150 nan 0.000 0.498 161 P HA 0.269 nan 4.420 nan 0.000 0.277 161 P C -0.614 176.665 177.300 -0.035 0.000 1.276 161 P CA -0.345 62.738 63.100 -0.028 0.000 0.788 161 P CB 0.618 32.297 31.700 -0.034 0.000 1.114 162 V N 1.452 121.328 119.914 -0.064 0.000 2.383 162 V HA 0.153 4.273 4.120 -0.000 0.000 0.275 162 V C 0.446 176.468 176.094 -0.119 0.000 1.036 162 V CA -0.487 61.763 62.300 -0.082 0.000 0.889 162 V CB 0.653 32.411 31.823 -0.109 0.000 0.985 162 V HN 0.355 nan 8.190 nan 0.000 0.459 163 L N 7.051 128.218 121.223 -0.093 0.000 2.289 163 L HA 0.740 5.080 4.340 -0.000 0.000 0.285 163 L C -0.427 176.371 176.870 -0.120 0.000 1.049 163 L CA 0.226 55.007 54.840 -0.098 0.000 0.804 163 L CB 1.602 43.622 42.059 -0.066 0.000 1.195 163 L HN 0.469 nan 8.230 nan 0.000 0.428 164 V N 4.765 124.595 119.914 -0.141 0.000 2.709 164 V HA 0.854 4.974 4.120 -0.000 0.000 0.308 164 V C -0.043 175.991 176.094 -0.102 0.000 1.062 164 V CA -0.061 62.151 62.300 -0.147 0.000 0.901 164 V CB 1.907 33.590 31.823 -0.234 0.000 1.003 164 V HN 0.924 nan 8.190 nan 0.000 0.425 165 G N 5.458 114.211 108.800 -0.078 0.000 2.329 165 G HA2 0.578 4.538 3.960 -0.000 0.000 0.309 165 G HA3 0.578 4.538 3.960 -0.000 0.000 0.309 165 G C -0.879 174.007 174.900 -0.024 0.000 1.110 165 G CA -0.331 44.744 45.100 -0.043 0.000 0.923 165 G HN 0.915 nan 8.290 nan 0.000 0.430 166 V N 2.418 122.349 119.914 0.028 0.000 2.630 166 V HA 0.544 4.664 4.120 -0.000 0.000 0.305 166 V C 0.099 176.300 176.094 0.178 0.000 1.046 166 V CA -0.564 61.773 62.300 0.060 0.000 0.934 166 V CB 2.034 33.883 31.823 0.044 0.000 1.003 166 V HN 0.855 nan 8.190 nan 0.000 0.451 167 D N 0.519 121.004 120.400 0.142 0.000 2.523 167 D HA 0.220 4.860 4.640 -0.000 0.000 0.269 167 D C 1.048 177.418 176.300 0.116 0.000 1.374 167 D CA 0.635 54.755 54.000 0.200 0.000 0.820 167 D CB 0.632 41.488 40.800 0.093 0.000 1.211 167 D HN 1.062 nan 8.370 nan 0.000 0.502 168 G N 0.773 109.617 108.800 0.074 0.000 2.241 168 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.244 168 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.244 168 G C 0.513 175.444 174.900 0.051 0.000 0.998 168 G CA 0.436 45.569 45.100 0.055 0.000 0.621 168 G HN 1.005 nan 8.290 nan 0.000 0.519 169 S N 0.620 116.345 115.700 0.041 0.000 2.589 169 S HA 0.550 5.020 4.470 -0.000 0.000 0.265 169 S C 1.867 176.490 174.600 0.037 0.000 1.342 169 S CA 0.915 59.132 58.200 0.028 0.000 1.005 169 S CB 1.521 64.727 63.200 0.009 0.000 0.909 169 S HN 1.696 nan 8.310 nan 0.000 0.555 170 S N 1.444 117.163 115.700 0.032 0.000 2.368 170 S HA -0.108 4.362 4.470 -0.000 0.000 0.225 170 S C 2.001 176.624 174.600 0.037 0.000 1.030 170 S CA 0.802 59.028 58.200 0.042 0.000 0.999 170 S CB -1.325 61.894 63.200 0.033 0.000 0.844 170 S HN 1.180 nan 8.310 nan 0.000 0.459 171 A N 0.959 123.788 122.820 0.015 0.000 2.019 171 A HA 0.048 4.368 4.320 -0.000 0.000 0.219 171 A C 2.374 179.959 177.584 0.002 0.000 1.164 171 A CA 1.646 53.684 52.037 0.002 0.000 0.644 171 A CB -1.062 17.925 19.000 -0.021 0.000 0.805 171 A HN 0.582 nan 8.150 nan 0.000 0.449 172 S N -1.144 114.562 115.700 0.010 0.000 2.446 172 S HA -0.064 4.406 4.470 -0.000 0.000 0.225 172 S C 1.913 176.521 174.600 0.013 0.000 1.016 172 S CA 0.847 59.050 58.200 0.004 0.000 0.943 172 S CB -0.257 62.953 63.200 0.017 0.000 0.786 172 S HN 0.542 nan 8.310 nan 0.000 0.508 173 E N 1.345 121.583 120.200 0.063 0.000 2.051 173 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 173 E C 2.068 178.730 176.600 0.104 0.000 0.991 173 E CA 0.721 57.201 56.400 0.133 0.000 0.799 173 E CB -0.565 29.253 29.700 0.196 0.000 0.748 173 E HN 0.467 nan 8.360 nan 0.000 0.449 174 L N 0.498 121.767 121.223 0.076 0.000 2.012 174 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 174 L C 2.383 179.253 176.870 -0.000 0.000 1.073 174 L CA 1.554 56.430 54.840 0.060 0.000 0.748 174 L CB -0.338 41.748 42.059 0.044 0.000 0.891 174 L HN 0.077 nan 8.230 nan 0.000 0.431 175 A N -0.992 121.808 122.820 -0.034 0.000 1.940 175 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 175 A C 2.205 179.694 177.584 -0.158 0.000 1.176 175 A CA 2.391 54.381 52.037 -0.079 0.000 0.631 175 A CB -0.986 17.968 19.000 -0.076 0.000 0.814 175 A HN 0.513 nan 8.150 nan 0.000 0.446 176 T N 0.364 114.787 114.554 -0.219 0.000 2.674 176 T HA -0.020 4.330 4.350 -0.000 0.000 0.265 176 T C 2.280 176.655 174.700 -0.541 0.000 1.039 176 T CA 1.695 63.525 62.100 -0.449 0.000 1.150 176 T CB -0.614 67.884 68.868 -0.617 0.000 0.864 176 T HN 0.633 nan 8.240 nan 0.000 0.427 177 A N 1.504 124.069 122.820 -0.425 0.000 1.884 177 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 177 A C 2.319 179.874 177.584 -0.048 0.000 1.197 177 A CA 1.703 53.662 52.037 -0.130 0.000 0.637 177 A CB -1.023 18.116 19.000 0.231 0.000 0.827 177 A HN 0.543 nan 8.150 nan 0.000 0.450 178 I N -0.366 120.175 120.570 -0.047 0.000 2.208 178 I HA -0.324 3.846 4.170 -0.000 0.000 0.245 178 I C 2.985 179.052 176.117 -0.082 0.000 1.097 178 I CA 1.182 62.467 61.300 -0.024 0.000 1.363 178 I CB -0.464 37.527 38.000 -0.014 0.000 1.051 178 I HN 0.391 nan 8.210 nan 0.000 0.413 179 A N 0.686 123.393 122.820 -0.190 0.000 1.902 179 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 179 A C 2.090 179.457 177.584 -0.363 0.000 1.181 179 A CA 1.617 53.481 52.037 -0.287 0.000 0.623 179 A CB -0.881 17.871 19.000 -0.413 0.000 0.818 179 A HN 0.311 nan 8.150 nan 0.000 0.443 180 F N 0.171 119.884 119.950 -0.394 0.000 2.098 180 F HA -0.111 4.416 4.527 -0.000 0.000 0.294 180 F C 2.288 177.822 175.800 -0.444 0.000 1.107 180 F CA 1.524 59.185 58.000 -0.564 0.000 1.234 180 F CB -0.407 37.995 39.000 -0.997 0.000 1.002 180 F HN 0.317 nan 8.300 nan 0.000 0.472 181 D N 0.576 120.933 120.400 -0.072 0.000 2.126 181 D HA -0.269 4.371 4.640 -0.000 0.000 0.190 181 D C 2.014 178.373 176.300 0.100 0.000 1.001 181 D CA 1.785 55.867 54.000 0.137 0.000 0.841 181 D CB -0.180 40.714 40.800 0.156 0.000 0.949 181 D HN 0.263 nan 8.370 nan 0.000 0.446 182 E N -0.165 120.055 120.200 0.034 0.000 2.204 182 E HA -0.032 4.318 4.350 -0.000 0.000 0.194 182 E C 1.818 178.431 176.600 0.022 0.000 0.989 182 E CA 1.237 57.657 56.400 0.034 0.000 0.824 182 E CB -0.318 29.404 29.700 0.037 0.000 0.756 182 E HN 0.344 nan 8.360 nan 0.000 0.477 183 A N 0.012 122.824 122.820 -0.013 0.000 1.872 183 A HA -0.124 4.196 4.320 -0.000 0.000 0.214 183 A C 2.343 179.965 177.584 0.063 0.000 1.187 183 A CA 1.766 53.797 52.037 -0.011 0.000 0.614 183 A CB -0.842 18.101 19.000 -0.095 0.000 0.826 183 A HN 0.392 nan 8.150 nan 0.000 0.442 184 S N 0.080 115.862 115.700 0.137 0.000 2.368 184 S HA -0.179 4.291 4.470 -0.000 0.000 0.224 184 S C 2.025 176.703 174.600 0.130 0.000 1.029 184 S CA 1.177 59.493 58.200 0.193 0.000 0.988 184 S CB -0.527 62.891 63.200 0.363 0.000 0.838 184 S HN 0.565 nan 8.310 nan 0.000 0.462 185 R N 1.081 121.650 120.500 0.116 0.000 2.105 185 R HA 0.084 4.424 4.340 -0.000 0.000 0.239 185 R C 2.634 178.963 176.300 0.048 0.000 1.135 185 R CA 1.510 57.653 56.100 0.073 0.000 0.967 185 R CB -0.258 30.076 30.300 0.057 0.000 0.861 185 R HN 0.444 nan 8.270 nan 0.000 0.442 186 R N 0.220 120.747 120.500 0.044 0.000 2.275 186 R HA 0.024 4.364 4.340 -0.000 0.000 0.199 186 R C 0.295 176.619 176.300 0.041 0.000 0.989 186 R CA 0.044 56.166 56.100 0.038 0.000 1.016 186 R CB -0.222 30.095 30.300 0.028 0.000 0.918 186 R HN 0.339 nan 8.270 nan 0.000 0.473 187 N N 0.593 119.323 118.700 0.050 0.000 2.727 187 N HA -0.159 4.581 4.740 -0.000 0.000 0.251 187 N C -1.185 174.344 175.510 0.031 0.000 1.040 187 N CA 0.321 53.400 53.050 0.048 0.000 0.712 187 N CB -0.472 38.040 38.487 0.041 0.000 0.912 187 N HN -0.066 nan 8.380 nan 0.000 0.545 188 V N -0.671 119.260 119.914 0.029 0.000 3.156 188 V HA 0.496 4.616 4.120 -0.000 0.000 0.311 188 V C 0.192 176.294 176.094 0.012 0.000 1.208 188 V CA -0.937 61.370 62.300 0.012 0.000 1.063 188 V CB 1.812 33.634 31.823 -0.002 0.000 1.098 188 V HN 0.036 nan 8.190 nan 0.000 0.452 189 D N 0.669 121.068 120.400 -0.002 0.000 2.387 189 D HA 0.582 5.222 4.640 -0.000 0.000 0.251 189 D C -0.690 175.577 176.300 -0.054 0.000 1.141 189 D CA -0.075 53.921 54.000 -0.008 0.000 0.987 189 D CB 1.959 42.758 40.800 -0.003 0.000 1.116 189 D HN 0.475 nan 8.370 nan 0.000 0.491 190 L N 0.231 121.406 121.223 -0.081 0.000 2.385 190 L HA 0.429 4.769 4.340 -0.000 0.000 0.273 190 L C -1.454 175.333 176.870 -0.139 0.000 0.990 190 L CA -0.671 54.059 54.840 -0.183 0.000 0.821 190 L CB 1.764 43.588 42.059 -0.393 0.000 1.279 190 L HN 0.025 nan 8.230 nan 0.000 0.412 191 V N 4.908 124.738 119.914 -0.139 0.000 2.313 191 V HA 0.586 4.706 4.120 -0.000 0.000 0.278 191 V C 0.388 176.415 176.094 -0.111 0.000 1.017 191 V CA -0.447 61.798 62.300 -0.092 0.000 0.823 191 V CB 1.147 32.934 31.823 -0.059 0.000 1.010 191 V HN 0.849 nan 8.190 nan 0.000 0.443 192 A N 6.010 128.777 122.820 -0.089 0.000 2.320 192 A HA 0.801 5.121 4.320 -0.000 0.000 0.287 192 A C -0.692 176.889 177.584 -0.005 0.000 1.181 192 A CA -0.291 51.703 52.037 -0.071 0.000 0.831 192 A CB 0.626 19.597 19.000 -0.049 0.000 1.102 192 A HN 0.898 nan 8.150 nan 0.000 0.513 193 L N 3.558 124.784 121.223 0.007 0.000 2.385 193 L HA 0.537 4.877 4.340 -0.000 0.000 0.273 193 L C -0.757 176.178 176.870 0.109 0.000 0.990 193 L CA -0.492 54.377 54.840 0.048 0.000 0.821 193 L CB 1.597 43.662 42.059 0.010 0.000 1.279 193 L HN 0.879 nan 8.230 nan 0.000 0.412 194 H N 4.627 123.723 119.070 0.043 0.000 2.689 194 H HA 0.585 5.141 4.556 -0.000 0.000 0.346 194 H C -1.402 173.984 175.328 0.097 0.000 1.037 194 H CA -0.600 55.484 56.048 0.061 0.000 1.234 194 H CB 2.081 31.894 29.762 0.085 0.000 1.572 194 H HN 0.815 nan 8.280 nan 0.000 0.524 195 A N 4.602 127.145 122.820 -0.461 0.000 2.269 195 A HA 0.052 4.372 4.320 -0.000 0.000 0.302 195 A C 0.708 177.961 177.584 -0.551 0.000 1.266 195 A CA -0.709 51.122 52.037 -0.344 0.000 0.894 195 A CB -0.131 18.717 19.000 -0.253 0.000 1.147 195 A HN 0.977 nan 8.150 nan 0.000 0.537 196 W N 3.574 124.710 121.300 -0.274 0.000 2.318 196 W HA -0.124 4.536 4.660 0.000 0.000 0.313 196 W C 0.961 177.424 176.519 -0.093 0.000 1.221 196 W CA 2.087 59.423 57.345 -0.016 0.000 1.266 196 W CB 0.112 29.694 29.460 0.202 0.000 1.150 196 W HN 0.562 nan 8.180 nan 0.000 0.496 197 S N 0.363 115.856 115.700 -0.344 0.000 2.454 197 S HA 0.185 4.655 4.470 -0.000 0.000 0.306 197 S C 0.533 174.918 174.600 -0.358 0.000 1.100 197 S CA -0.595 57.277 58.200 -0.547 0.000 1.087 197 S CB 1.085 63.926 63.200 -0.598 0.000 1.019 197 S HN 0.103 nan 8.310 nan 0.000 0.480 198 D N 2.356 122.568 120.400 -0.314 0.000 2.183 198 D HA 0.027 4.667 4.640 -0.000 0.000 0.203 198 D C 0.596 176.763 176.300 -0.221 0.000 0.969 198 D CA 0.905 54.770 54.000 -0.226 0.000 0.842 198 D CB -0.012 40.686 40.800 -0.169 0.000 0.957 198 D HN 0.339 nan 8.370 nan 0.000 0.484 199 V N 1.653 121.407 119.914 -0.266 0.000 2.607 199 V HA 0.036 4.156 4.120 -0.000 0.000 0.289 199 V C 0.415 176.278 176.094 -0.384 0.000 1.053 199 V CA -0.826 61.310 62.300 -0.272 0.000 0.996 199 V CB 1.698 33.372 31.823 -0.248 0.000 0.995 199 V HN -0.012 nan 8.190 nan 0.000 0.476 200 D N 2.938 123.122 120.400 -0.360 0.000 2.358 200 D HA 0.101 4.741 4.640 -0.000 0.000 0.258 200 D C 0.483 176.317 176.300 -0.777 0.000 1.223 200 D CA 0.060 53.816 54.000 -0.407 0.000 0.886 200 D CB 1.449 42.105 40.800 -0.241 0.000 1.120 200 D HN 0.447 nan 8.370 nan 0.000 0.482 201 V N 1.464 120.913 119.914 -0.776 0.000 3.043 201 V HA 0.149 4.269 4.120 -0.000 0.000 0.357 201 V C 1.022 176.884 176.094 -0.386 0.000 1.372 201 V CA -0.068 61.556 62.300 -1.127 0.000 1.214 201 V CB -0.349 30.932 31.823 -0.904 0.000 1.224 201 V HN 0.437 nan 8.190 nan 0.000 0.507 202 S N -0.407 115.160 115.700 -0.223 0.000 2.840 202 S HA 0.267 4.737 4.470 -0.000 0.000 0.235 202 S C 0.768 175.425 174.600 0.095 0.000 0.968 202 S CA 0.676 58.844 58.200 -0.053 0.000 1.026 202 S CB -0.085 63.069 63.200 -0.076 0.000 0.788 202 S HN 0.694 nan 8.310 nan 0.000 0.487 203 E N -0.124 120.248 120.200 0.287 0.000 2.614 203 E HA 0.191 4.541 4.350 -0.000 0.000 0.192 203 E C -0.706 176.146 176.600 0.420 0.000 0.930 203 E CA -0.522 56.065 56.400 0.311 0.000 1.346 203 E CB 0.004 29.859 29.700 0.258 0.000 1.252 203 E HN 0.598 nan 8.360 nan 0.000 0.647 204 W N 1.963 123.269 121.300 0.011 0.000 2.193 204 W HA 0.078 4.738 4.660 -0.000 0.000 0.338 204 W C -1.276 175.262 176.519 0.032 0.000 1.310 204 W CA -0.939 56.422 57.345 0.026 0.000 1.243 204 W CB 0.625 30.113 29.460 0.046 0.000 1.165 204 W HN 0.132 nan 8.180 nan 0.000 0.566 205 P HA 0.010 nan 4.420 nan 0.000 0.210 205 P C 0.849 178.221 177.300 0.119 0.000 1.173 205 P CA 0.785 63.945 63.100 0.100 0.000 0.898 205 P CB -0.050 31.666 31.700 0.027 0.000 0.758 206 G N 1.106 109.973 108.800 0.113 0.000 3.102 206 G HA2 0.405 4.365 3.960 -0.000 0.000 0.264 206 G HA3 0.405 4.365 3.960 -0.000 0.000 0.264 206 G C -0.113 174.878 174.900 0.153 0.000 0.788 206 G CA -0.164 45.003 45.100 0.111 0.000 2.029 206 G HN 0.192 nan 8.290 nan 0.000 0.608 207 I N 1.011 121.677 120.570 0.160 0.000 2.410 207 I HA 0.158 4.328 4.170 -0.000 0.000 0.286 207 I C -1.102 175.089 176.117 0.125 0.000 1.009 207 I CA -0.825 60.575 61.300 0.166 0.000 1.111 207 I CB 2.270 40.394 38.000 0.208 0.000 1.262 207 I HN 0.068 nan 8.210 nan 0.000 0.443 208 D N 6.649 127.102 120.400 0.088 0.000 2.479 208 D HA 0.039 4.679 4.640 -0.000 0.000 0.218 208 D C 0.624 176.964 176.300 0.066 0.000 1.131 208 D CA -0.208 53.829 54.000 0.061 0.000 0.916 208 D CB 0.601 41.410 40.800 0.015 0.000 1.022 208 D HN 0.565 nan 8.370 nan 0.000 0.515 209 W N 4.228 125.460 121.300 -0.113 0.000 2.380 209 W HA -0.080 4.580 4.660 -0.000 0.000 0.317 209 W C -1.128 175.302 176.519 -0.148 0.000 1.196 209 W CA 0.286 57.533 57.345 -0.162 0.000 1.307 209 W CB -0.815 28.583 29.460 -0.103 0.000 1.157 209 W HN 0.348 nan 8.180 nan 0.000 0.483 210 P HA -0.242 nan 4.420 nan 0.000 0.218 210 P C 1.450 178.512 177.300 -0.397 0.000 1.152 210 P CA 3.354 66.215 63.100 -0.400 0.000 0.857 210 P CB -0.519 31.080 31.700 -0.169 0.000 0.787 211 A N -1.398 121.256 122.820 -0.277 0.000 1.898 211 A HA -0.108 4.212 4.320 -0.000 0.000 0.214 211 A C 2.179 179.578 177.584 -0.309 0.000 1.183 211 A CA 2.067 53.965 52.037 -0.232 0.000 0.622 211 A CB -1.656 17.263 19.000 -0.136 0.000 0.824 211 A HN 0.166 nan 8.150 nan 0.000 0.444 212 T N -0.327 113.997 114.554 -0.383 0.000 2.867 212 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 212 T C 2.024 176.332 174.700 -0.652 0.000 1.057 212 T CA 1.438 63.261 62.100 -0.462 0.000 1.136 212 T CB -0.230 68.333 68.868 -0.509 0.000 0.874 212 T HN 0.630 nan 8.240 nan 0.000 0.466 213 Q N 0.821 119.946 119.800 -1.124 0.000 2.096 213 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 213 Q C 2.519 178.214 176.000 -0.508 0.000 0.982 213 Q CA 1.701 56.800 55.803 -1.173 0.000 0.850 213 Q CB -0.294 27.513 28.738 -1.551 0.000 0.901 213 Q HN 0.465 nan 8.270 nan 0.000 0.422 214 S N -0.612 114.842 115.700 -0.410 0.000 2.382 214 S HA -0.099 4.371 4.470 -0.000 0.000 0.228 214 S C 1.937 176.442 174.600 -0.159 0.000 1.027 214 S CA 1.096 59.157 58.200 -0.232 0.000 0.991 214 S CB -0.097 62.986 63.200 -0.194 0.000 0.823 214 S HN 0.412 nan 8.310 nan 0.000 0.469 215 M N 0.635 120.134 119.600 -0.168 0.000 2.254 215 M HA 0.004 4.484 4.480 -0.000 0.000 0.265 215 M C 2.433 178.704 176.300 -0.047 0.000 1.066 215 M CA 1.255 56.500 55.300 -0.092 0.000 1.123 215 M CB -0.857 31.694 32.600 -0.081 0.000 1.388 215 M HN 0.517 nan 8.290 nan 0.000 0.425 216 A N 0.300 123.084 122.820 -0.059 0.000 1.872 216 A HA -0.127 4.193 4.320 -0.000 0.000 0.214 216 A C 1.874 179.479 177.584 0.034 0.000 1.187 216 A CA 1.294 53.359 52.037 0.048 0.000 0.614 216 A CB -0.644 18.446 19.000 0.150 0.000 0.826 216 A HN 0.485 nan 8.150 nan 0.000 0.442 217 E N -0.622 119.574 120.200 -0.007 0.000 2.219 217 E HA -0.277 4.073 4.350 -0.000 0.000 0.198 217 E C 2.167 178.769 176.600 0.004 0.000 0.998 217 E CA 1.413 57.815 56.400 0.003 0.000 0.818 217 E CB -0.096 29.584 29.700 -0.033 0.000 0.741 217 E HN 0.802 nan 8.360 nan 0.000 0.477 218 Q N 0.436 120.232 119.800 -0.007 0.000 2.062 218 Q HA -0.113 4.227 4.340 -0.000 0.000 0.196 218 Q C 2.264 178.270 176.000 0.011 0.000 0.967 218 Q CA 1.037 56.840 55.803 -0.000 0.000 0.832 218 Q CB 0.280 29.012 28.738 -0.010 0.000 0.899 218 Q HN 0.149 nan 8.270 nan 0.000 0.442 219 V N 1.762 121.682 119.914 0.011 0.000 2.392 219 V HA -0.298 3.821 4.120 -0.000 0.000 0.249 219 V C 2.435 178.531 176.094 0.003 0.000 1.059 219 V CA 1.540 63.846 62.300 0.010 0.000 1.051 219 V CB -0.716 31.115 31.823 0.013 0.000 0.658 219 V HN 0.446 nan 8.190 nan 0.000 0.455 220 L N 0.119 121.341 121.223 -0.003 0.000 2.012 220 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 220 L C 2.619 179.517 176.870 0.046 0.000 1.073 220 L CA 2.050 56.893 54.840 0.004 0.000 0.748 220 L CB -0.565 41.510 42.059 0.026 0.000 0.891 220 L HN 0.395 nan 8.230 nan 0.000 0.431 221 A N -0.605 122.243 122.820 0.045 0.000 1.972 221 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 221 A C 1.978 179.598 177.584 0.061 0.000 1.169 221 A CA 1.635 53.706 52.037 0.058 0.000 0.635 221 A CB -0.397 18.628 19.000 0.042 0.000 0.810 221 A HN 0.584 nan 8.150 nan 0.000 0.446 222 E N -0.563 119.664 120.200 0.045 0.000 2.152 222 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 222 E C 2.124 178.758 176.600 0.056 0.000 0.983 222 E CA 0.735 57.159 56.400 0.040 0.000 0.818 222 E CB -0.099 29.616 29.700 0.026 0.000 0.758 222 E HN 0.545 nan 8.360 nan 0.000 0.467 223 R N 0.235 120.780 120.500 0.075 0.000 2.200 223 R HA 0.098 4.438 4.340 -0.000 0.000 0.208 223 R C 1.797 178.231 176.300 0.223 0.000 1.033 223 R CA 0.427 56.597 56.100 0.116 0.000 1.000 223 R CB 0.146 30.505 30.300 0.098 0.000 0.906 223 R HN 0.157 nan 8.270 nan 0.000 0.462 224 L N 0.238 121.588 121.223 0.213 0.000 2.611 224 L HA 0.192 4.532 4.340 -0.000 0.000 0.229 224 L C 2.051 179.059 176.870 0.230 0.000 1.137 224 L CA -0.194 54.836 54.840 0.316 0.000 0.901 224 L CB -0.044 42.169 42.059 0.256 0.000 1.098 224 L HN 0.150 nan 8.230 nan 0.000 0.456 225 A N 0.822 123.717 122.820 0.125 0.000 1.841 225 A HA -0.103 4.217 4.320 -0.000 0.000 0.214 225 A C 2.351 179.935 177.584 -0.000 0.000 1.195 225 A CA 1.719 53.790 52.037 0.056 0.000 0.611 225 A CB -1.125 17.890 19.000 0.024 0.000 0.835 225 A HN 0.393 nan 8.150 nan 0.000 0.443 226 G N -1.856 106.897 108.800 -0.080 0.000 2.485 226 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.221 226 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.221 226 G C 1.377 176.089 174.900 -0.314 0.000 1.115 226 G CA 0.987 45.947 45.100 -0.234 0.000 0.751 226 G HN 0.678 nan 8.290 nan 0.000 0.567 227 W N -0.361 120.856 121.300 -0.138 0.000 2.443 227 W HA 0.146 4.806 4.660 -0.000 0.000 0.296 227 W C 2.828 179.110 176.519 -0.395 0.000 1.202 227 W CA 0.634 57.749 57.345 -0.382 0.000 1.312 227 W CB -0.059 29.062 29.460 -0.565 0.000 1.120 227 W HN 0.170 nan 8.180 nan 0.000 0.536 228 Q N 1.203 121.026 119.800 0.038 0.000 2.119 228 Q HA -0.218 4.122 4.340 -0.000 0.000 0.201 228 Q C 1.953 177.977 176.000 0.039 0.000 0.972 228 Q CA 2.076 57.920 55.803 0.069 0.000 0.847 228 Q CB -0.389 28.415 28.738 0.110 0.000 0.903 228 Q HN 0.427 nan 8.270 nan 0.000 0.433 229 E N -0.362 119.836 120.200 -0.004 0.000 2.077 229 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 229 E C 2.024 178.593 176.600 -0.053 0.000 0.989 229 E CA 0.982 57.363 56.400 -0.032 0.000 0.800 229 E CB -0.131 29.532 29.700 -0.062 0.000 0.746 229 E HN 0.290 nan 8.360 nan 0.000 0.452 230 R N -1.045 119.414 120.500 -0.068 0.000 2.153 230 R HA -0.055 4.285 4.340 -0.000 0.000 0.218 230 R C 0.036 176.219 176.300 -0.195 0.000 1.072 230 R CA 0.733 56.762 56.100 -0.119 0.000 0.990 230 R CB 0.208 30.446 30.300 -0.104 0.000 0.889 230 R HN 0.197 nan 8.270 nan 0.000 0.452 231 Y N -0.432 119.818 120.300 -0.083 0.000 2.658 231 Y HA 0.322 4.872 4.550 -0.000 0.000 0.362 231 Y C -1.941 173.975 175.900 0.027 0.000 1.017 231 Y CA -2.275 55.818 58.100 -0.012 0.000 1.134 231 Y CB 1.804 40.267 38.460 0.005 0.000 1.144 231 Y HN 0.101 nan 8.280 nan 0.000 0.655 232 P HA -0.131 nan 4.420 nan 0.000 0.223 232 P C 0.635 177.996 177.300 0.100 0.000 1.151 232 P CA 1.458 64.605 63.100 0.078 0.000 0.787 232 P CB 0.189 31.905 31.700 0.027 0.000 0.788 233 N N -1.333 117.437 118.700 0.117 0.000 2.457 233 N HA -0.009 4.731 4.740 -0.000 0.000 0.180 233 N C 0.238 175.831 175.510 0.138 0.000 1.050 233 N CA 0.000 53.117 53.050 0.111 0.000 0.906 233 N CB -0.328 38.218 38.487 0.097 0.000 0.968 233 N HN -0.018 nan 8.380 nan 0.000 0.445 234 V N 0.489 120.523 119.914 0.201 0.000 2.398 234 V HA 0.687 4.807 4.120 -0.000 0.000 0.286 234 V C -0.670 175.534 176.094 0.183 0.000 1.026 234 V CA -1.121 61.298 62.300 0.198 0.000 0.868 234 V CB 0.967 32.950 31.823 0.266 0.000 0.982 234 V HN 0.322 nan 8.190 nan 0.000 0.443 235 A N 8.084 130.976 122.820 0.119 0.000 2.310 235 A HA 0.609 4.929 4.320 -0.000 0.000 0.300 235 A C -0.066 177.570 177.584 0.088 0.000 1.269 235 A CA -0.399 51.696 52.037 0.097 0.000 0.909 235 A CB -0.210 18.827 19.000 0.062 0.000 1.144 235 A HN 0.841 nan 8.150 nan 0.000 0.540 236 I N 2.270 122.912 120.570 0.119 0.000 2.529 236 I HA 0.178 4.348 4.170 -0.000 0.000 0.284 236 I C 0.204 176.355 176.117 0.056 0.000 1.082 236 I CA 0.346 61.706 61.300 0.099 0.000 1.406 236 I CB 1.266 39.370 38.000 0.173 0.000 1.405 236 I HN 0.498 nan 8.210 nan 0.000 0.548 237 T N 6.503 121.071 114.554 0.023 0.000 2.864 237 T HA 0.370 4.720 4.350 -0.000 0.000 0.310 237 T C -0.111 174.599 174.700 0.018 0.000 1.040 237 T CA -0.686 61.425 62.100 0.019 0.000 0.977 237 T CB 0.519 69.390 68.868 0.005 0.000 0.976 237 T HN 0.447 nan 8.240 nan 0.000 0.459 238 R N 1.896 122.416 120.500 0.033 0.000 2.357 238 R HA 0.653 4.993 4.340 -0.000 0.000 0.296 238 R C -0.818 175.508 176.300 0.043 0.000 1.052 238 R CA -0.560 55.565 56.100 0.041 0.000 0.988 238 R CB 1.053 31.384 30.300 0.051 0.000 1.025 238 R HN 0.325 nan 8.270 nan 0.000 0.469 239 V N 3.856 123.804 119.914 0.056 0.000 2.569 239 V HA 0.273 4.393 4.120 -0.000 0.000 0.301 239 V C -0.651 175.514 176.094 0.118 0.000 1.044 239 V CA -0.819 61.523 62.300 0.070 0.000 0.874 239 V CB 2.166 34.020 31.823 0.051 0.000 1.002 239 V HN 0.439 nan 8.190 nan 0.000 0.424 240 V N 5.861 125.865 119.914 0.150 0.000 2.384 240 V HA 0.623 4.743 4.120 -0.000 0.000 0.287 240 V C -0.006 176.284 176.094 0.326 0.000 1.020 240 V CA -0.484 61.965 62.300 0.248 0.000 0.850 240 V CB 1.873 33.853 31.823 0.261 0.000 0.987 240 V HN 0.752 nan 8.190 nan 0.000 0.436 241 V N 3.069 123.151 119.914 0.279 0.000 3.096 241 V HA 0.620 4.740 4.120 -0.000 0.000 0.319 241 V C 1.049 177.180 176.094 0.062 0.000 1.103 241 V CA -0.685 61.745 62.300 0.217 0.000 1.016 241 V CB 1.818 33.669 31.823 0.048 0.000 1.090 241 V HN 0.694 nan 8.190 nan 0.000 0.449 242 R N 0.422 120.682 120.500 -0.399 0.000 2.055 242 R HA 0.061 4.401 4.340 -0.000 0.000 0.228 242 R C 0.252 176.363 176.300 -0.316 0.000 1.143 242 R CA 1.987 57.563 56.100 -0.873 0.000 0.945 242 R CB 0.070 29.607 30.300 -1.271 0.000 0.841 242 R HN 1.073 nan 8.270 nan 0.000 0.429 243 D N -2.782 117.446 120.400 -0.287 0.000 2.825 243 D HA 0.053 4.693 4.640 -0.000 0.000 0.327 243 D C -1.121 175.060 176.300 -0.199 0.000 1.277 243 D CA -0.674 53.180 54.000 -0.242 0.000 0.950 243 D CB 0.178 40.806 40.800 -0.287 0.000 1.438 243 D HN 0.104 nan 8.370 nan 0.000 0.526 244 Q N -0.587 119.100 119.800 -0.188 0.000 2.457 244 Q HA -0.111 4.229 4.340 -0.000 0.000 0.333 244 Q C -1.878 174.047 176.000 -0.125 0.000 1.448 244 Q CA 0.467 56.182 55.803 -0.147 0.000 0.891 244 Q CB -1.211 27.448 28.738 -0.133 0.000 1.142 244 Q HN 0.446 nan 8.270 nan 0.000 0.375 245 P HA -0.231 nan 4.420 nan 0.000 0.216 245 P C 1.199 178.446 177.300 -0.088 0.000 1.153 245 P CA 1.883 64.916 63.100 -0.112 0.000 0.848 245 P CB 0.051 31.676 31.700 -0.125 0.000 0.787 246 A N 0.858 123.626 122.820 -0.087 0.000 1.851 246 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 246 A C 2.567 180.109 177.584 -0.070 0.000 1.195 246 A CA 2.269 54.261 52.037 -0.074 0.000 0.622 246 A CB -1.515 17.443 19.000 -0.072 0.000 0.831 246 A HN 0.079 nan 8.150 nan 0.000 0.444 247 R N -1.259 119.198 120.500 -0.072 0.000 2.120 247 R HA -0.140 4.200 4.340 -0.000 0.000 0.234 247 R C 2.315 178.578 176.300 -0.062 0.000 1.123 247 R CA 1.387 57.447 56.100 -0.066 0.000 0.975 247 R CB -0.179 30.080 30.300 -0.068 0.000 0.866 247 R HN 0.519 nan 8.270 nan 0.000 0.446 248 Q N 0.543 120.304 119.800 -0.065 0.000 2.046 248 Q HA -0.140 4.199 4.340 -0.000 0.000 0.200 248 Q C 2.250 178.221 176.000 -0.048 0.000 0.975 248 Q CA 1.425 57.195 55.803 -0.054 0.000 0.836 248 Q CB -0.246 28.459 28.738 -0.056 0.000 0.896 248 Q HN 0.398 nan 8.270 nan 0.000 0.428 249 L N -0.234 120.957 121.223 -0.054 0.000 2.046 249 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 249 L C 2.467 179.306 176.870 -0.052 0.000 1.077 249 L CA 0.767 55.577 54.840 -0.051 0.000 0.747 249 L CB -0.605 41.421 42.059 -0.056 0.000 0.896 249 L HN 0.014 nan 8.230 nan 0.000 0.432 250 V N -0.514 119.365 119.914 -0.057 0.000 2.469 250 V HA -0.324 3.796 4.120 -0.000 0.000 0.251 250 V C 2.449 178.507 176.094 -0.060 0.000 1.064 250 V CA 1.810 64.072 62.300 -0.063 0.000 1.066 250 V CB -0.445 31.337 31.823 -0.068 0.000 0.667 250 V HN 0.523 nan 8.190 nan 0.000 0.461 251 Q N -0.390 119.379 119.800 -0.051 0.000 2.137 251 Q HA -0.096 4.244 4.340 -0.000 0.000 0.198 251 Q C 2.391 178.368 176.000 -0.038 0.000 0.960 251 Q CA 0.998 56.774 55.803 -0.044 0.000 0.847 251 Q CB 0.112 28.826 28.738 -0.039 0.000 0.915 251 Q HN 0.544 nan 8.270 nan 0.000 0.448 252 R N 0.024 120.503 120.500 -0.036 0.000 2.276 252 R HA -0.017 4.323 4.340 -0.000 0.000 0.203 252 R C 2.267 178.548 176.300 -0.032 0.000 1.017 252 R CA 0.922 57.004 56.100 -0.030 0.000 1.010 252 R CB 0.073 30.357 30.300 -0.027 0.000 0.900 252 R HN 0.207 nan 8.270 nan 0.000 0.469 253 S N 0.478 116.155 115.700 -0.039 0.000 2.507 253 S HA -0.089 4.381 4.470 -0.000 0.000 0.235 253 S C 1.389 175.970 174.600 -0.032 0.000 0.988 253 S CA 0.708 58.885 58.200 -0.037 0.000 0.944 253 S CB 0.029 63.202 63.200 -0.046 0.000 0.762 253 S HN 0.337 nan 8.310 nan 0.000 0.526 254 E N 0.785 120.966 120.200 -0.033 0.000 2.347 254 E HA -0.022 4.328 4.350 -0.000 0.000 0.196 254 E C 1.000 177.589 176.600 -0.018 0.000 1.008 254 E CA 0.732 57.116 56.400 -0.027 0.000 0.852 254 E CB 0.094 29.777 29.700 -0.029 0.000 0.783 254 E HN 0.616 nan 8.360 nan 0.000 0.505 255 E N -0.388 119.801 120.200 -0.018 0.000 2.538 255 E HA 0.235 4.585 4.350 -0.000 0.000 0.207 255 E C -0.111 176.481 176.600 -0.014 0.000 1.002 255 E CA -0.060 56.332 56.400 -0.014 0.000 0.952 255 E CB 1.150 30.841 29.700 -0.014 0.000 1.031 255 E HN 0.061 nan 8.360 nan 0.000 0.476 256 A N 1.364 124.176 122.820 -0.013 0.000 2.354 256 A HA 0.395 4.715 4.320 -0.000 0.000 0.321 256 A C 0.799 178.387 177.584 0.007 0.000 1.125 256 A CA -0.495 51.535 52.037 -0.010 0.000 0.799 256 A CB 1.138 20.125 19.000 -0.022 0.000 1.293 256 A HN 0.040 nan 8.150 nan 0.000 0.452 257 Q N -0.147 119.665 119.800 0.021 0.000 2.396 257 Q HA 0.427 4.767 4.340 -0.000 0.000 0.209 257 Q C -0.421 175.630 176.000 0.085 0.000 0.906 257 Q CA 0.296 56.133 55.803 0.057 0.000 0.927 257 Q CB 0.251 29.029 28.738 0.066 0.000 1.069 257 Q HN 0.508 nan 8.270 nan 0.000 0.523 258 L N 0.664 121.918 121.223 0.052 0.000 2.565 258 L HA 0.491 4.831 4.340 -0.000 0.000 0.261 258 L C -1.822 175.043 176.870 -0.008 0.000 0.932 258 L CA -0.807 54.063 54.840 0.050 0.000 0.878 258 L CB 2.647 44.776 42.059 0.116 0.000 1.333 258 L HN -0.074 nan 8.230 nan 0.000 0.409 259 V N 4.896 124.791 119.914 -0.030 0.000 2.513 259 V HA 0.732 4.852 4.120 -0.000 0.000 0.299 259 V C -0.625 175.430 176.094 -0.066 0.000 1.035 259 V CA -0.680 61.588 62.300 -0.052 0.000 0.889 259 V CB 1.884 33.678 31.823 -0.049 0.000 0.988 259 V HN 0.526 nan 8.190 nan 0.000 0.440 260 V N 5.256 125.121 119.914 -0.081 0.000 2.531 260 V HA 0.765 4.885 4.120 -0.000 0.000 0.301 260 V C -0.362 175.680 176.094 -0.087 0.000 1.034 260 V CA -0.528 61.720 62.300 -0.086 0.000 0.865 260 V CB 1.929 33.692 31.823 -0.101 0.000 0.995 260 V HN 0.803 nan 8.190 nan 0.000 0.424 261 V N 1.488 121.356 119.914 -0.077 0.000 3.114 261 V HA 1.022 5.142 4.120 -0.000 0.000 0.308 261 V C 0.359 176.415 176.094 -0.063 0.000 1.168 261 V CA -0.377 61.881 62.300 -0.070 0.000 1.015 261 V CB 1.593 33.377 31.823 -0.066 0.000 1.050 261 V HN 0.921 nan 8.190 nan 0.000 0.433 262 G N 0.713 109.480 108.800 -0.056 0.000 2.621 262 G HA2 0.440 4.400 3.960 -0.000 0.000 0.271 262 G HA3 0.440 4.400 3.960 -0.000 0.000 0.271 262 G C 0.871 175.735 174.900 -0.060 0.000 1.236 262 G CA 0.130 45.200 45.100 -0.050 0.000 0.958 262 G HN 1.696 nan 8.290 nan 0.000 0.512 263 S N -1.354 114.308 115.700 -0.063 0.000 2.524 263 S HA 0.304 4.774 4.470 -0.000 0.000 0.216 263 S C 0.968 175.514 174.600 -0.091 0.000 0.987 263 S CA -0.027 58.125 58.200 -0.080 0.000 0.909 263 S CB 0.222 63.370 63.200 -0.086 0.000 0.781 263 S HN 0.394 nan 8.310 nan 0.000 0.521 264 R N -0.493 119.960 120.500 -0.078 0.000 2.831 264 R HA 0.811 5.151 4.340 -0.000 0.000 0.266 264 R C 0.073 176.334 176.300 -0.065 0.000 1.051 264 R CA -0.090 55.958 56.100 -0.086 0.000 0.943 264 R CB 1.276 31.524 30.300 -0.087 0.000 1.228 264 R HN 0.304 nan 8.270 nan 0.000 0.467 265 G N -0.427 108.333 108.800 -0.067 0.000 2.871 265 G HA2 0.268 4.228 3.960 -0.000 0.000 0.282 265 G HA3 0.268 4.228 3.960 -0.000 0.000 0.282 265 G C 0.093 174.969 174.900 -0.039 0.000 1.212 265 G CA -0.519 44.553 45.100 -0.045 0.000 0.812 265 G HN 0.332 nan 8.290 nan 0.000 0.547 266 R N -0.242 120.241 120.500 -0.030 0.000 2.096 266 R HA 0.033 4.373 4.340 -0.000 0.000 0.235 266 R C 1.923 178.202 176.300 -0.034 0.000 1.127 266 R CA 1.313 57.399 56.100 -0.024 0.000 0.968 266 R CB -0.361 29.926 30.300 -0.021 0.000 0.861 266 R HN 0.443 nan 8.270 nan 0.000 0.440 267 G N -0.501 108.270 108.800 -0.048 0.000 3.137 267 G HA2 0.436 4.396 3.960 -0.000 0.000 0.163 267 G HA3 0.436 4.396 3.960 -0.000 0.000 0.163 267 G C 0.224 175.086 174.900 -0.062 0.000 1.602 267 G CA 0.087 45.161 45.100 -0.043 0.000 1.067 267 G HN 0.502 nan 8.290 nan 0.000 0.568 268 G N -1.665 107.087 108.800 -0.079 0.000 2.645 268 G HA2 0.288 4.248 3.960 -0.000 0.000 0.239 268 G HA3 0.288 4.248 3.960 -0.000 0.000 0.239 268 G C -0.359 174.487 174.900 -0.090 0.000 1.331 268 G CA 0.563 45.523 45.100 -0.232 0.000 0.890 268 G HN 1.964 nan 8.290 nan 0.000 0.572 269 Y N -3.987 116.298 120.300 -0.024 0.000 2.725 269 Y HA 0.776 5.326 4.550 -0.000 0.000 0.333 269 Y C 0.251 176.140 175.900 -0.018 0.000 1.242 269 Y CA -0.959 57.130 58.100 -0.019 0.000 1.059 269 Y CB 0.472 38.922 38.460 -0.017 0.000 1.306 269 Y HN 1.854 nan 8.280 nan 0.000 0.454 270 A N 0.827 123.773 122.820 0.211 0.000 2.524 270 A HA 0.456 4.776 4.320 -0.000 0.000 0.250 270 A C 1.365 179.044 177.584 0.158 0.000 1.078 270 A CA 0.966 53.074 52.037 0.118 0.000 0.761 270 A CB -1.250 17.803 19.000 0.088 0.000 1.012 270 A HN 2.192 nan 8.150 nan 0.000 0.500 271 G N 1.482 110.321 108.800 0.065 0.000 2.213 271 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.236 271 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.236 271 G C 0.439 175.351 174.900 0.019 0.000 0.991 271 G CA 0.296 45.433 45.100 0.061 0.000 0.629 271 G HN 1.024 nan 8.290 nan 0.000 0.517 272 M N 1.372 120.922 119.600 -0.083 0.000 2.238 272 M HA 0.480 4.960 4.480 -0.000 0.000 0.350 272 M C 1.451 177.636 176.300 -0.191 0.000 1.321 272 M CA 0.150 55.302 55.300 -0.246 0.000 1.097 272 M CB 0.415 32.584 32.600 -0.718 0.000 1.713 272 M HN 0.204 nan 8.290 nan 0.000 0.455 273 L N 4.611 125.732 121.223 -0.170 0.000 2.316 273 L HA 0.267 4.607 4.340 -0.000 0.000 0.207 273 L C 0.276 177.032 176.870 -0.191 0.000 1.070 273 L CA -0.002 54.718 54.840 -0.201 0.000 0.820 273 L CB 0.376 42.271 42.059 -0.274 0.000 0.992 273 L HN 0.549 nan 8.230 nan 0.000 0.466 274 V N 0.103 119.917 119.914 -0.167 0.000 2.760 274 V HA 0.700 4.820 4.120 -0.000 0.000 0.309 274 V C -0.051 175.957 176.094 -0.143 0.000 1.077 274 V CA -0.665 61.549 62.300 -0.143 0.000 0.910 274 V CB 1.728 33.481 31.823 -0.116 0.000 1.008 274 V HN 0.131 nan 8.190 nan 0.000 0.424 275 G N 3.027 111.745 108.800 -0.137 0.000 2.606 275 G HA2 0.337 4.297 3.960 -0.000 0.000 0.252 275 G HA3 0.337 4.297 3.960 -0.000 0.000 0.252 275 G C 1.122 175.964 174.900 -0.096 0.000 1.206 275 G CA 0.293 45.313 45.100 -0.134 0.000 0.861 275 G HN 1.388 nan 8.290 nan 0.000 0.561 276 S N -0.403 115.248 115.700 -0.081 0.000 2.428 276 S HA -0.111 4.359 4.470 -0.000 0.000 0.230 276 S C 2.157 176.721 174.600 -0.060 0.000 1.014 276 S CA 1.212 59.378 58.200 -0.057 0.000 0.957 276 S CB -0.146 63.032 63.200 -0.038 0.000 0.784 276 S HN 0.273 nan 8.310 nan 0.000 0.499 277 V N 2.304 122.177 119.914 -0.069 0.000 2.323 277 V HA 0.032 4.152 4.120 -0.000 0.000 0.244 277 V C 2.973 179.028 176.094 -0.065 0.000 1.041 277 V CA 1.706 63.965 62.300 -0.069 0.000 1.025 277 V CB -1.726 30.052 31.823 -0.074 0.000 0.656 277 V HN 0.617 nan 8.190 nan 0.000 0.451 278 G N -0.200 108.558 108.800 -0.069 0.000 2.491 278 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.218 278 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.218 278 G C 1.526 176.389 174.900 -0.062 0.000 1.180 278 G CA 1.185 46.244 45.100 -0.068 0.000 0.774 278 G HN 0.588 nan 8.290 nan 0.000 0.562 279 E N -0.275 119.888 120.200 -0.062 0.000 2.051 279 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 279 E C 2.540 179.113 176.600 -0.045 0.000 0.991 279 E CA 1.716 58.084 56.400 -0.053 0.000 0.799 279 E CB -0.241 29.429 29.700 -0.051 0.000 0.748 279 E HN 0.372 nan 8.360 nan 0.000 0.449 280 T N 0.202 114.728 114.554 -0.047 0.000 2.777 280 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 280 T C 1.902 176.575 174.700 -0.045 0.000 1.040 280 T CA 1.166 63.238 62.100 -0.046 0.000 1.141 280 T CB -0.128 68.709 68.868 -0.051 0.000 0.868 280 T HN 0.026 nan 8.240 nan 0.000 0.444 281 V N 1.762 121.647 119.914 -0.047 0.000 2.343 281 V HA -0.156 3.964 4.120 -0.000 0.000 0.247 281 V C 2.904 178.987 176.094 -0.019 0.000 1.051 281 V CA 1.644 63.918 62.300 -0.043 0.000 1.036 281 V CB -1.197 30.596 31.823 -0.050 0.000 0.654 281 V HN 0.522 nan 8.190 nan 0.000 0.451 282 A N -0.808 122.002 122.820 -0.017 0.000 1.908 282 A HA -0.307 4.013 4.320 -0.000 0.000 0.218 282 A C 2.178 179.816 177.584 0.089 0.000 1.181 282 A CA 2.135 54.178 52.037 0.009 0.000 0.627 282 A CB -0.438 18.540 19.000 -0.037 0.000 0.818 282 A HN 0.645 nan 8.150 nan 0.000 0.445 283 Q N -1.250 118.572 119.800 0.036 0.000 2.049 283 Q HA 0.003 4.343 4.340 -0.000 0.000 0.198 283 Q C 1.549 177.548 176.000 -0.001 0.000 0.971 283 Q CA 1.020 56.847 55.803 0.041 0.000 0.833 283 Q CB -0.097 28.632 28.738 -0.015 0.000 0.896 283 Q HN 0.466 nan 8.270 nan 0.000 0.434 284 L N -0.419 120.767 121.223 -0.062 0.000 2.556 284 L HA 0.302 4.642 4.340 -0.000 0.000 0.226 284 L C 0.715 177.470 176.870 -0.192 0.000 1.089 284 L CA 0.126 54.890 54.840 -0.126 0.000 0.864 284 L CB -1.053 40.952 42.059 -0.090 0.000 1.067 284 L HN -0.001 nan 8.230 nan 0.000 0.477 285 A N 0.126 122.847 122.820 -0.164 0.000 2.507 285 A HA 0.069 4.389 4.320 -0.000 0.000 0.235 285 A C 1.229 178.635 177.584 -0.296 0.000 1.070 285 A CA 0.053 51.996 52.037 -0.156 0.000 0.768 285 A CB 0.247 19.216 19.000 -0.052 0.000 1.011 285 A HN 0.169 nan 8.150 nan 0.000 0.502 286 R N -0.050 120.343 120.500 -0.178 0.000 2.317 286 R HA 0.082 4.422 4.340 -0.000 0.000 0.208 286 R C 0.444 176.698 176.300 -0.077 0.000 0.914 286 R CA 1.075 57.077 56.100 -0.164 0.000 1.060 286 R CB -0.597 29.644 30.300 -0.098 0.000 1.015 286 R HN 0.964 nan 8.270 nan 0.000 0.498 287 T N -3.269 111.273 114.554 -0.021 0.000 2.804 287 T HA 0.518 4.868 4.350 -0.000 0.000 0.290 287 T C -3.010 171.740 174.700 0.083 0.000 1.099 287 T CA -2.419 59.709 62.100 0.047 0.000 1.011 287 T CB 2.483 71.365 68.868 0.024 0.000 1.291 287 T HN -0.299 nan 8.240 nan 0.000 0.523 288 P HA 0.295 nan 4.420 nan 0.000 0.264 288 P C -1.000 176.200 177.300 -0.167 0.000 1.183 288 P CA -0.196 62.778 63.100 -0.210 0.000 0.763 288 P CB 0.321 31.778 31.700 -0.405 0.000 0.807 289 V N 5.556 125.340 119.914 -0.216 0.000 2.487 289 V HA 0.374 4.494 4.120 -0.000 0.000 0.298 289 V C 0.234 176.209 176.094 -0.198 0.000 1.028 289 V CA -0.466 61.746 62.300 -0.147 0.000 0.860 289 V CB 1.705 33.486 31.823 -0.070 0.000 0.991 289 V HN 0.367 nan 8.190 nan 0.000 0.427 290 I N 4.987 125.470 120.570 -0.144 0.000 2.330 290 I HA 0.369 4.539 4.170 -0.000 0.000 0.289 290 I C -0.446 175.618 176.117 -0.088 0.000 1.001 290 I CA -0.676 60.551 61.300 -0.121 0.000 1.193 290 I CB 1.764 39.723 38.000 -0.068 0.000 1.345 290 I HN 0.275 nan 8.210 nan 0.000 0.461 291 V N 6.505 126.367 119.914 -0.087 0.000 2.334 291 V HA 0.350 4.470 4.120 -0.000 0.000 0.267 291 V C 0.748 176.808 176.094 -0.057 0.000 1.040 291 V CA -0.630 61.627 62.300 -0.072 0.000 0.866 291 V CB 1.134 32.910 31.823 -0.077 0.000 1.019 291 V HN 0.829 nan 8.190 nan 0.000 0.468 292 A N 7.134 129.925 122.820 -0.048 0.000 2.444 292 A HA 0.534 4.854 4.320 -0.000 0.000 0.273 292 A C 0.411 177.977 177.584 -0.031 0.000 1.136 292 A CA -0.099 51.920 52.037 -0.030 0.000 0.799 292 A CB 0.004 18.989 19.000 -0.025 0.000 1.081 292 A HN 0.833 nan 8.150 nan 0.000 0.509 293 R N 2.245 122.731 120.500 -0.022 0.000 2.599 293 R HA 0.403 4.743 4.340 -0.000 0.000 0.295 293 R C -0.279 176.020 176.300 -0.001 0.000 0.963 293 R CA -0.625 55.458 56.100 -0.029 0.000 0.883 293 R CB 2.072 32.341 30.300 -0.051 0.000 1.171 293 R HN 0.942 nan 8.270 nan 0.000 0.450 294 E N 0.000 120.201 120.200 0.001 0.000 2.725 294 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 294 E CA 0.000 56.417 56.400 0.028 0.000 0.976 294 E CB 0.000 29.717 29.700 0.028 0.000 0.812 294 E HN 0.000 nan 8.360 nan 0.000 0.440