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 2ioc_1_B DATA FIRST_RESID 8 DATA SEQUENCE HGHXQTLIFL DLEATGLPSS RPEVTELCLL AVHRRALENT SISQGHPPPV DATA SEQUENCE PRPPRVVDKL SLCIAPGKAC SPGASEITGL SKAELEVQGR QRFDDNLAIL DATA SEQUENCE LRAFLQRQPQ PCCLVAHNGD RYDFPLLQTE LARLSTPSPL DGTFCVDSIA DATA SEQUENCE ALKALEQASX XXXXXXRKSY SLGSIYTRLY WQAPTDSHTA EGDVLTLLSI DATA SEQUENCE CQWKPQALLQ WVDEHARPFS TVKPXYG 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 8 H HA 0.000 nan 4.556 nan 0.000 0.296 8 H C 0.000 175.205 175.328 -0.205 0.000 0.993 8 H CA 0.000 55.977 56.048 -0.118 0.000 1.023 8 H CB 0.000 29.607 29.762 -0.259 0.000 1.292 9 G N -0.410 108.315 108.800 -0.125 0.000 2.849 9 G HA2 0.274 4.241 3.960 0.013 0.000 0.174 9 G HA3 0.274 4.241 3.960 0.013 0.000 0.174 9 G C -0.240 174.523 174.900 -0.228 0.000 1.370 9 G CA -0.547 44.415 45.100 -0.231 0.000 1.040 9 G HN 0.612 nan 8.290 nan 0.000 0.582 13 T N 1.695 116.165 114.554 -0.139 0.000 2.886 13 T HA 0.672 5.029 4.350 0.013 0.000 0.292 13 T C -0.973 173.676 174.700 -0.085 0.000 1.012 13 T CA -0.401 61.643 62.100 -0.094 0.000 0.982 13 T CB 1.662 70.524 68.868 -0.011 0.000 1.018 13 T HN -0.135 nan 8.240 nan 0.000 0.451 14 L N 3.352 124.507 121.223 -0.114 0.000 2.305 14 L HA 0.566 4.914 4.340 0.013 0.000 0.284 14 L C -0.430 176.244 176.870 -0.326 0.000 1.013 14 L CA -0.323 54.367 54.840 -0.251 0.000 0.819 14 L CB 1.195 43.037 42.059 -0.362 0.000 1.227 14 L HN 0.629 nan 8.230 nan 0.000 0.417 15 I N 4.187 124.605 120.570 -0.252 0.000 2.330 15 I HA 0.258 4.435 4.170 0.013 0.000 0.286 15 I C -0.599 175.424 176.117 -0.156 0.000 1.025 15 I CA -0.505 60.737 61.300 -0.096 0.000 1.197 15 I CB 0.553 38.597 38.000 0.074 0.000 1.358 15 I HN 0.330 nan 8.210 nan 0.000 0.467 16 F N 6.842 126.893 119.950 0.169 0.000 2.456 16 F HA 0.303 4.837 4.527 0.013 0.000 0.358 16 F C 0.190 176.077 175.800 0.145 0.000 1.095 16 F CA -0.110 57.986 58.000 0.160 0.000 1.216 16 F CB 0.628 39.709 39.000 0.135 0.000 1.125 16 F HN 0.273 nan 8.300 nan 0.000 0.549 17 L N 3.439 124.843 121.223 0.300 0.000 2.388 17 L HA 0.640 4.988 4.340 0.013 0.000 0.264 17 L C -1.793 175.191 176.870 0.190 0.000 0.998 17 L CA -0.421 54.550 54.840 0.217 0.000 0.817 17 L CB 1.963 44.154 42.059 0.221 0.000 1.338 17 L HN 0.649 nan 8.230 nan 0.000 0.414 18 D N 2.987 123.474 120.400 0.145 0.000 2.859 18 D HA 0.645 5.292 4.640 0.013 0.000 0.223 18 D C -1.591 174.784 176.300 0.126 0.000 1.218 18 D CA -0.174 53.905 54.000 0.131 0.000 0.850 18 D CB 1.990 42.853 40.800 0.105 0.000 1.656 18 D HN 0.527 nan 8.370 nan 0.000 0.484 19 L N 1.956 123.272 121.223 0.156 0.000 2.381 19 L HA 0.587 4.935 4.340 0.013 0.000 0.268 19 L C -0.241 176.745 176.870 0.194 0.000 0.997 19 L CA -0.993 53.945 54.840 0.165 0.000 0.818 19 L CB 2.031 44.194 42.059 0.173 0.000 1.310 19 L HN 0.258 nan 8.230 nan 0.000 0.416 20 E N 1.572 121.867 120.200 0.159 0.000 2.202 20 E HA 0.836 5.193 4.350 0.013 0.000 0.272 20 E C -0.771 175.929 176.600 0.167 0.000 0.951 20 E CA -0.488 56.005 56.400 0.155 0.000 0.813 20 E CB 2.590 32.354 29.700 0.106 0.000 1.151 20 E HN 0.688 nan 8.360 nan 0.000 0.398 21 A N 0.184 123.112 122.820 0.180 0.000 2.552 21 A HA 0.504 4.832 4.320 0.013 0.000 0.288 21 A C 0.766 178.424 177.584 0.123 0.000 1.193 21 A CA 0.017 52.153 52.037 0.166 0.000 0.713 21 A CB 0.594 19.729 19.000 0.225 0.000 1.305 21 A HN 0.562 nan 8.150 nan 0.000 0.424 22 T N -2.680 111.935 114.554 0.103 0.000 2.995 22 T HA 0.439 4.796 4.350 0.013 0.000 0.269 22 T C 0.975 175.713 174.700 0.063 0.000 1.091 22 T CA 1.463 63.604 62.100 0.069 0.000 1.128 22 T CB -0.237 68.663 68.868 0.052 0.000 0.891 22 T HN 2.217 nan 8.240 nan 0.000 0.492 23 G N 0.151 109.012 108.800 0.101 0.000 2.335 23 G HA2 0.462 4.430 3.960 0.013 0.000 0.291 23 G HA3 0.462 4.430 3.960 0.013 0.000 0.291 23 G C -1.708 173.285 174.900 0.155 0.000 1.261 23 G CA -1.097 44.054 45.100 0.085 0.000 0.871 23 G HN 0.324 nan 8.290 nan 0.000 0.491 24 L N 1.167 122.452 121.223 0.103 0.000 2.439 24 L HA 0.303 4.651 4.340 0.013 0.000 0.261 24 L C -1.197 175.771 176.870 0.162 0.000 1.153 24 L CA -1.583 53.343 54.840 0.144 0.000 0.808 24 L CB 1.435 43.526 42.059 0.054 0.000 1.126 24 L HN 0.319 nan 8.230 nan 0.000 0.460 25 P HA -0.277 nan 4.420 nan 0.000 0.219 25 P C 1.636 178.960 177.300 0.040 0.000 1.158 25 P CA 1.932 65.120 63.100 0.145 0.000 0.895 25 P CB 0.047 31.845 31.700 0.163 0.000 0.792 26 S N -0.875 114.841 115.700 0.026 0.000 2.440 26 S HA -0.158 4.320 4.470 0.013 0.000 0.238 26 S C 1.852 176.413 174.600 -0.065 0.000 1.010 26 S CA 1.594 59.783 58.200 -0.017 0.000 0.972 26 S CB -1.549 61.648 63.200 -0.006 0.000 0.774 26 S HN 0.308 nan 8.310 nan 0.000 0.501 27 S N 1.166 116.830 115.700 -0.061 0.000 2.593 27 S HA 0.212 4.689 4.470 0.013 0.000 0.217 27 S C 0.442 174.921 174.600 -0.200 0.000 0.966 27 S CA -0.462 57.682 58.200 -0.094 0.000 0.914 27 S CB -0.643 62.531 63.200 -0.043 0.000 0.776 27 S HN 0.555 nan 8.310 nan 0.000 0.523 28 R N 0.594 120.896 120.500 -0.331 0.000 3.152 28 R HA -0.085 4.262 4.340 0.013 0.000 0.252 28 R C -2.703 173.367 176.300 -0.383 0.000 0.930 28 R CA 0.628 56.225 56.100 -0.839 0.000 0.642 28 R CB -2.450 27.237 30.300 -1.021 0.000 1.205 28 R HN 0.490 nan 8.270 nan 0.000 0.452 29 P HA 0.115 nan 4.420 nan 0.000 0.272 29 P C -0.351 177.026 177.300 0.129 0.000 1.230 29 P CA 0.207 63.340 63.100 0.056 0.000 0.788 29 P CB 0.833 32.594 31.700 0.103 0.000 0.949 30 E N -0.109 120.147 120.200 0.093 0.000 2.266 30 E HA 0.336 4.694 4.350 0.013 0.000 0.268 30 E C -0.694 175.956 176.600 0.083 0.000 0.879 30 E CA -1.271 55.179 56.400 0.084 0.000 0.762 30 E CB 2.090 31.840 29.700 0.084 0.000 1.199 30 E HN 0.126 nan 8.360 nan 0.000 0.422 31 V N 2.253 122.216 119.914 0.081 0.000 2.673 31 V HA -0.038 4.090 4.120 0.013 0.000 0.303 31 V C 1.248 177.428 176.094 0.142 0.000 1.046 31 V CA 1.073 63.451 62.300 0.130 0.000 1.126 31 V CB 0.741 32.684 31.823 0.199 0.000 0.934 31 V HN 0.997 nan 8.190 nan 0.000 0.487 32 T N 0.354 114.980 114.554 0.121 0.000 2.955 32 T HA 0.299 4.657 4.350 0.013 0.000 0.251 32 T C 0.273 175.021 174.700 0.080 0.000 1.002 32 T CA -0.002 62.154 62.100 0.094 0.000 0.970 32 T CB 0.497 69.410 68.868 0.077 0.000 1.091 32 T HN 0.647 nan 8.240 nan 0.000 0.495 33 E N -0.079 120.174 120.200 0.090 0.000 2.352 33 E HA 0.622 4.980 4.350 0.013 0.000 0.280 33 E C -2.305 174.341 176.600 0.076 0.000 0.930 33 E CA -0.939 55.501 56.400 0.066 0.000 0.765 33 E CB 2.574 32.307 29.700 0.055 0.000 1.219 33 E HN 0.290 nan 8.360 nan 0.000 0.434 34 L N 3.967 125.216 121.223 0.043 0.000 2.464 34 L HA 0.716 5.064 4.340 0.013 0.000 0.266 34 L C -1.852 175.014 176.870 -0.008 0.000 0.965 34 L CA -0.579 54.285 54.840 0.038 0.000 0.833 34 L CB 1.761 43.843 42.059 0.038 0.000 1.296 34 L HN 0.764 nan 8.230 nan 0.000 0.405 35 C N 5.520 124.824 119.300 0.006 0.000 2.482 35 C HA 0.792 5.260 4.460 0.013 0.000 0.317 35 C C -1.247 173.735 174.990 -0.014 0.000 1.197 35 C CA -0.492 58.513 59.018 -0.022 0.000 1.432 35 C CB 1.277 29.024 27.740 0.012 0.000 2.062 35 C HN 0.766 nan 8.230 nan 0.000 0.471 36 L N 5.838 127.002 121.223 -0.099 0.000 2.365 36 L HA 0.729 5.077 4.340 0.013 0.000 0.273 36 L C -0.763 176.142 176.870 0.058 0.000 1.000 36 L CA -0.378 54.423 54.840 -0.064 0.000 0.819 36 L CB 1.793 43.648 42.059 -0.339 0.000 1.284 36 L HN 0.617 nan 8.230 nan 0.000 0.418 37 L N 3.817 125.184 121.223 0.239 0.000 2.471 37 L HA 0.670 5.018 4.340 0.013 0.000 0.263 37 L C -0.711 176.389 176.870 0.384 0.000 0.985 37 L CA -0.331 54.704 54.840 0.324 0.000 0.868 37 L CB 1.348 43.588 42.059 0.302 0.000 1.203 37 L HN 0.723 nan 8.230 nan 0.000 0.429 38 A N 5.183 128.229 122.820 0.376 0.000 2.320 38 A HA 0.677 5.004 4.320 0.013 0.000 0.287 38 A C -0.674 177.034 177.584 0.206 0.000 1.181 38 A CA -0.330 51.848 52.037 0.236 0.000 0.831 38 A CB 0.825 19.899 19.000 0.124 0.000 1.102 38 A HN 0.450 nan 8.150 nan 0.000 0.513 39 V N 3.486 123.516 119.914 0.193 0.000 2.531 39 V HA 0.221 4.348 4.120 0.013 0.000 0.301 39 V C -0.107 176.079 176.094 0.154 0.000 1.034 39 V CA -0.597 61.836 62.300 0.221 0.000 0.865 39 V CB 1.420 33.465 31.823 0.369 0.000 0.995 39 V HN 1.053 nan 8.190 nan 0.000 0.424 40 H N 4.061 123.178 119.070 0.078 0.000 2.707 40 H HA 0.202 4.766 4.556 0.013 0.000 0.359 40 H C 1.559 176.927 175.328 0.066 0.000 1.113 40 H CA 0.368 56.446 56.048 0.051 0.000 1.422 40 H CB 0.923 30.705 29.762 0.033 0.000 1.443 40 H HN 0.674 nan 8.280 nan 0.000 0.591 41 R N 3.312 123.550 120.500 -0.437 0.000 2.152 41 R HA -0.117 4.230 4.340 0.013 0.000 0.232 41 R C 1.386 177.704 176.300 0.030 0.000 1.117 41 R CA 1.043 57.050 56.100 -0.156 0.000 0.981 41 R CB -0.034 30.144 30.300 -0.204 0.000 0.870 41 R HN 0.462 nan 8.270 nan 0.000 0.451 42 R N 0.964 121.604 120.500 0.232 0.000 2.096 42 R HA -0.006 4.342 4.340 0.013 0.000 0.235 42 R C 2.356 178.748 176.300 0.153 0.000 1.127 42 R CA 1.550 57.789 56.100 0.232 0.000 0.968 42 R CB -0.774 29.706 30.300 0.300 0.000 0.861 42 R HN 0.438 nan 8.270 nan 0.000 0.440 43 A N 1.143 124.070 122.820 0.178 0.000 1.902 43 A HA -0.104 4.223 4.320 0.013 0.000 0.217 43 A C 2.395 180.046 177.584 0.111 0.000 1.181 43 A CA 1.081 53.195 52.037 0.129 0.000 0.623 43 A CB -0.506 18.582 19.000 0.145 0.000 0.818 43 A HN 0.176 nan 8.150 nan 0.000 0.443 44 L N -0.081 121.217 121.223 0.124 0.000 2.005 44 L HA -0.200 4.148 4.340 0.013 0.000 0.207 44 L C 2.718 179.638 176.870 0.085 0.000 1.072 44 L CA 1.734 56.646 54.840 0.120 0.000 0.744 44 L CB -0.700 41.449 42.059 0.149 0.000 0.895 44 L HN 0.674 nan 8.230 nan 0.000 0.433 45 E N -0.463 119.778 120.200 0.068 0.000 2.338 45 E HA -0.198 4.159 4.350 0.013 0.000 0.197 45 E C 1.116 177.739 176.600 0.037 0.000 1.007 45 E CA 1.123 57.550 56.400 0.044 0.000 0.849 45 E CB -0.358 29.358 29.700 0.027 0.000 0.774 45 E HN 0.440 nan 8.360 nan 0.000 0.506 46 N N 1.221 119.950 118.700 0.048 0.000 2.398 46 N HA -0.030 4.718 4.740 0.013 0.000 0.188 46 N C -0.123 175.406 175.510 0.032 0.000 1.122 46 N CA 0.887 53.959 53.050 0.037 0.000 0.866 46 N CB 0.509 39.021 38.487 0.042 0.000 0.970 46 N HN 0.326 nan 8.380 nan 0.000 0.462 47 T N -1.419 113.158 114.554 0.039 0.000 2.901 47 T HA 0.249 4.607 4.350 0.013 0.000 0.301 47 T C 0.403 175.115 174.700 0.021 0.000 1.012 47 T CA -0.663 61.457 62.100 0.033 0.000 1.135 47 T CB 0.700 69.596 68.868 0.046 0.000 0.936 47 T HN -0.092 nan 8.240 nan 0.000 0.539 48 S N 3.565 119.272 115.700 0.012 0.000 2.546 48 S HA 0.180 4.658 4.470 0.013 0.000 0.290 48 S C 1.020 175.622 174.600 0.003 0.000 1.290 48 S CA -0.748 57.453 58.200 0.002 0.000 1.069 48 S CB -0.539 62.658 63.200 -0.004 0.000 0.846 48 S HN 0.810 nan 8.310 nan 0.000 0.495 49 I N 0.792 121.357 120.570 -0.009 0.000 2.815 49 I HA 0.139 4.317 4.170 0.013 0.000 0.291 49 I C 0.280 176.389 176.117 -0.014 0.000 1.209 49 I CA -0.156 61.132 61.300 -0.021 0.000 1.431 49 I CB 0.240 38.217 38.000 -0.038 0.000 1.351 49 I HN 0.275 nan 8.210 nan 0.000 0.585 50 S N 4.286 119.984 115.700 -0.003 0.000 2.505 50 S HA 0.237 4.714 4.470 0.013 0.000 0.276 50 S C -0.174 174.407 174.600 -0.032 0.000 1.274 50 S CA -0.354 57.868 58.200 0.036 0.000 1.053 50 S CB 0.876 64.192 63.200 0.192 0.000 0.919 50 S HN 0.650 nan 8.310 nan 0.000 0.490 51 Q N 1.258 121.021 119.800 -0.061 0.000 2.337 51 Q HA 0.642 4.989 4.340 0.013 0.000 0.270 51 Q C -0.165 175.726 176.000 -0.182 0.000 1.043 51 Q CA 0.243 55.974 55.803 -0.120 0.000 0.794 51 Q CB 1.796 30.486 28.738 -0.080 0.000 1.281 51 Q HN 0.993 nan 8.270 nan 0.000 0.446 52 G N 2.005 110.609 108.800 -0.326 0.000 2.555 52 G HA2 -0.024 3.944 3.960 0.013 0.000 0.686 52 G HA3 -0.024 3.944 3.960 0.013 0.000 0.686 52 G C -1.765 172.763 174.900 -0.620 0.000 1.275 52 G CA -0.970 43.917 45.100 -0.355 0.000 0.871 52 G HN 0.619 nan 8.290 nan 0.000 0.603 53 H N 1.136 120.096 119.070 -0.183 0.000 3.036 53 H HA 0.390 4.954 4.556 0.013 0.000 0.295 53 H C -2.010 172.924 175.328 -0.656 0.000 1.124 53 H CA -0.591 55.279 56.048 -0.297 0.000 1.507 53 H CB 1.808 31.487 29.762 -0.139 0.000 1.591 53 H HN 0.671 nan 8.280 nan 0.000 0.510 54 P HA 0.281 nan 4.420 nan 0.000 0.279 54 P C -2.812 174.271 177.300 -0.362 0.000 1.252 54 P CA -1.466 61.201 63.100 -0.721 0.000 0.811 54 P CB 1.717 32.733 31.700 -1.140 0.000 1.035 55 P HA 0.416 nan 4.420 nan 0.000 0.283 55 P C -2.710 174.580 177.300 -0.016 0.000 1.278 55 P CA -2.182 60.875 63.100 -0.072 0.000 0.834 55 P CB -0.384 31.339 31.700 0.038 0.000 1.150 56 P HA 0.075 nan 4.420 nan 0.000 0.272 56 P C -0.409 176.750 177.300 -0.235 0.000 1.230 56 P CA -0.113 62.920 63.100 -0.112 0.000 0.788 56 P CB 0.204 31.849 31.700 -0.091 0.000 0.949 57 V N 4.161 123.831 119.914 -0.406 0.000 2.521 57 V HA 0.084 4.212 4.120 0.013 0.000 0.286 57 V C -1.770 174.086 176.094 -0.397 0.000 1.034 57 V CA -0.986 60.850 62.300 -0.772 0.000 1.045 57 V CB -0.236 31.240 31.823 -0.578 0.000 0.974 57 V HN 0.613 nan 8.190 nan 0.000 0.480 58 P HA 0.075 nan 4.420 nan 0.000 0.266 58 P C -0.240 177.001 177.300 -0.098 0.000 1.193 58 P CA -0.154 62.873 63.100 -0.121 0.000 0.770 58 P CB 0.375 32.058 31.700 -0.029 0.000 0.836 59 R N 4.402 124.870 120.500 -0.053 0.000 2.234 59 R HA 0.240 4.587 4.340 0.013 0.000 0.324 59 R C -2.055 174.234 176.300 -0.018 0.000 1.054 59 R CA -1.767 54.311 56.100 -0.037 0.000 0.912 59 R CB 0.146 30.431 30.300 -0.025 0.000 1.030 59 R HN 0.369 nan 8.270 nan 0.000 0.455 60 P HA 0.107 nan 4.420 nan 0.000 0.269 60 P C -2.582 174.728 177.300 0.016 0.000 1.209 60 P CA -1.039 62.059 63.100 -0.003 0.000 0.776 60 P CB 0.122 31.818 31.700 -0.008 0.000 0.876 61 P HA 0.189 nan 4.420 nan 0.000 0.271 61 P C 0.908 178.234 177.300 0.043 0.000 1.218 61 P CA -0.238 62.891 63.100 0.048 0.000 0.780 61 P CB 0.469 32.215 31.700 0.077 0.000 0.901 62 R N 2.526 123.047 120.500 0.035 0.000 2.075 62 R HA -0.011 4.336 4.340 0.013 0.000 0.232 62 R C 0.003 176.325 176.300 0.037 0.000 1.126 62 R CA 1.445 57.562 56.100 0.029 0.000 0.963 62 R CB -0.860 29.452 30.300 0.020 0.000 0.858 62 R HN 0.295 nan 8.270 nan 0.000 0.435 63 V N 3.268 123.207 119.914 0.042 0.000 2.353 63 V HA 0.327 4.454 4.120 0.013 0.000 0.264 63 V C -0.420 175.716 176.094 0.070 0.000 1.049 63 V CA -0.235 62.091 62.300 0.044 0.000 0.896 63 V CB 0.658 32.498 31.823 0.029 0.000 1.025 63 V HN 0.217 nan 8.190 nan 0.000 0.475 64 V N 1.413 121.372 119.914 0.075 0.000 3.147 64 V HA 0.754 4.882 4.120 0.013 0.000 0.306 64 V C -1.371 174.787 176.094 0.108 0.000 1.209 64 V CA -0.960 61.405 62.300 0.108 0.000 1.023 64 V CB 2.686 34.586 31.823 0.128 0.000 1.059 64 V HN 0.509 nan 8.190 nan 0.000 0.435 65 D N 1.887 122.372 120.400 0.141 0.000 2.278 65 D HA 0.634 5.281 4.640 0.013 0.000 0.245 65 D C -0.719 175.820 176.300 0.398 0.000 1.052 65 D CA -0.135 53.971 54.000 0.177 0.000 0.834 65 D CB 2.049 42.815 40.800 -0.057 0.000 1.194 65 D HN 0.823 nan 8.370 nan 0.000 0.481 66 K N 2.282 122.915 120.400 0.389 0.000 2.422 66 K HA 0.650 4.978 4.320 0.013 0.000 0.251 66 K C -1.888 174.787 176.600 0.125 0.000 0.933 66 K CA -0.869 55.576 56.287 0.263 0.000 0.798 66 K CB 1.814 34.398 32.500 0.140 0.000 1.238 66 K HN 0.281 nan 8.250 nan 0.000 0.428 67 L N 1.842 122.965 121.223 -0.167 0.000 2.438 67 L HA 0.505 4.853 4.340 0.013 0.000 0.270 67 L C -1.674 175.080 176.870 -0.193 0.000 0.972 67 L CA 0.048 54.709 54.840 -0.298 0.000 0.831 67 L CB 2.175 43.753 42.059 -0.801 0.000 1.273 67 L HN 0.567 nan 8.230 nan 0.000 0.405 68 S N 5.343 120.976 115.700 -0.110 0.000 2.672 68 S HA 0.863 5.340 4.470 0.013 0.000 0.291 68 S C -1.434 173.130 174.600 -0.060 0.000 1.145 68 S CA -0.443 57.716 58.200 -0.069 0.000 1.013 68 S CB 0.606 63.787 63.200 -0.031 0.000 1.017 68 S HN 0.598 nan 8.310 nan 0.000 0.487 69 L N 3.308 124.496 121.223 -0.058 0.000 2.422 69 L HA 0.636 4.984 4.340 0.013 0.000 0.264 69 L C -0.897 175.958 176.870 -0.024 0.000 0.984 69 L CA -0.850 53.960 54.840 -0.051 0.000 0.819 69 L CB 2.153 44.161 42.059 -0.085 0.000 1.330 69 L HN 0.556 nan 8.230 nan 0.000 0.410 70 C N 3.332 122.623 119.300 -0.015 0.000 2.319 70 C HA 0.671 5.139 4.460 0.013 0.000 0.335 70 C C 0.165 175.156 174.990 0.003 0.000 1.274 70 C CA -0.499 58.522 59.018 0.004 0.000 1.806 70 C CB 0.245 27.989 27.740 0.008 0.000 2.329 70 C HN 0.491 nan 8.230 nan 0.000 0.524 71 I N 2.605 123.191 120.570 0.026 0.000 2.509 71 I HA 0.510 4.687 4.170 0.013 0.000 0.293 71 I C 0.349 176.499 176.117 0.055 0.000 1.020 71 I CA -0.384 60.938 61.300 0.037 0.000 1.088 71 I CB 1.493 39.537 38.000 0.073 0.000 1.267 71 I HN 0.691 nan 8.210 nan 0.000 0.430 72 A N 7.985 130.834 122.820 0.049 0.000 2.354 72 A HA 0.561 4.889 4.320 0.013 0.000 0.281 72 A C -2.357 175.269 177.584 0.070 0.000 1.174 72 A CA -1.219 50.848 52.037 0.050 0.000 0.828 72 A CB -0.388 18.634 19.000 0.037 0.000 1.099 72 A HN 0.408 nan 8.150 nan 0.000 0.516 73 P HA 0.193 nan 4.420 nan 0.000 0.278 73 P C 0.869 178.205 177.300 0.059 0.000 1.258 73 P CA -0.027 63.117 63.100 0.073 0.000 0.811 73 P CB 1.228 32.967 31.700 0.065 0.000 1.063 74 G N 1.023 109.859 108.800 0.060 0.000 2.650 74 G HA2 -0.038 3.929 3.960 0.013 0.000 0.214 74 G HA3 -0.038 3.929 3.960 0.013 0.000 0.214 74 G C 0.494 175.415 174.900 0.035 0.000 1.136 74 G CA 0.277 45.406 45.100 0.048 0.000 0.789 74 G HN 0.658 nan 8.290 nan 0.000 0.536 75 K N -1.433 118.987 120.400 0.034 0.000 2.509 75 K HA 0.772 5.100 4.320 0.013 0.000 0.266 75 K C -0.566 176.048 176.600 0.023 0.000 0.987 75 K CA -0.842 55.458 56.287 0.022 0.000 0.868 75 K CB 1.537 34.044 32.500 0.013 0.000 1.421 75 K HN -0.040 nan 8.250 nan 0.000 0.444 76 A N 0.828 123.657 122.820 0.016 0.000 2.448 76 A HA 0.298 4.625 4.320 0.013 0.000 0.239 76 A C -0.071 177.523 177.584 0.016 0.000 1.080 76 A CA -0.501 51.545 52.037 0.015 0.000 0.779 76 A CB -0.057 18.949 19.000 0.009 0.000 1.026 76 A HN 0.747 nan 8.150 nan 0.000 0.499 77 C N 1.299 120.610 119.300 0.018 0.000 2.534 77 C HA 0.524 4.992 4.460 0.013 0.000 0.385 77 C C 1.422 176.417 174.990 0.009 0.000 1.264 77 C CA -0.144 58.886 59.018 0.019 0.000 2.342 77 C CB 0.232 27.984 27.740 0.020 0.000 2.564 77 C HN 0.971 nan 8.230 nan 0.000 0.603 78 S N 2.226 117.930 115.700 0.007 0.000 2.603 78 S HA 0.218 4.695 4.470 0.013 0.000 0.268 78 S C -1.937 172.659 174.600 -0.007 0.000 1.317 78 S CA -0.699 57.500 58.200 -0.002 0.000 1.012 78 S CB 0.455 63.653 63.200 -0.003 0.000 0.926 78 S HN 0.581 nan 8.310 nan 0.000 0.539 79 P HA -0.040 nan 4.420 nan 0.000 0.216 79 P C 1.684 178.970 177.300 -0.023 0.000 1.150 79 P CA 1.690 64.781 63.100 -0.014 0.000 0.843 79 P CB -0.419 31.272 31.700 -0.014 0.000 0.787 80 G N -0.240 108.543 108.800 -0.028 0.000 2.402 80 G HA2 -0.213 3.755 3.960 0.013 0.000 0.216 80 G HA3 -0.213 3.755 3.960 0.013 0.000 0.216 80 G C 1.625 176.491 174.900 -0.057 0.000 1.162 80 G CA 0.881 45.954 45.100 -0.044 0.000 0.777 80 G HN 0.335 nan 8.290 nan 0.000 0.539 81 A N 0.335 123.133 122.820 -0.036 0.000 1.897 81 A HA 0.081 4.408 4.320 0.013 0.000 0.215 81 A C 2.606 180.175 177.584 -0.026 0.000 1.181 81 A CA 2.114 54.133 52.037 -0.031 0.000 0.620 81 A CB -0.713 18.291 19.000 0.007 0.000 0.821 81 A HN 0.369 nan 8.150 nan 0.000 0.443 82 S N 0.127 115.818 115.700 -0.015 0.000 2.368 82 S HA -0.193 4.285 4.470 0.013 0.000 0.224 82 S C 1.995 176.585 174.600 -0.017 0.000 1.029 82 S CA 1.605 59.800 58.200 -0.008 0.000 0.988 82 S CB -0.422 62.776 63.200 -0.002 0.000 0.838 82 S HN 0.794 nan 8.310 nan 0.000 0.462 83 E N 1.160 121.342 120.200 -0.030 0.000 2.150 83 E HA -0.116 4.242 4.350 0.013 0.000 0.193 83 E C 2.063 178.636 176.600 -0.045 0.000 0.985 83 E CA 1.465 57.845 56.400 -0.033 0.000 0.814 83 E CB -0.567 29.111 29.700 -0.037 0.000 0.752 83 E HN 0.827 nan 8.360 nan 0.000 0.466 84 I N -0.213 120.306 120.570 -0.085 0.000 3.035 84 I HA 0.064 4.242 4.170 0.013 0.000 0.271 84 I C 2.243 178.344 176.117 -0.027 0.000 1.190 84 I CA 1.031 62.254 61.300 -0.130 0.000 1.472 84 I CB -0.214 37.541 38.000 -0.408 0.000 1.116 84 I HN 0.060 nan 8.210 nan 0.000 0.443 85 T N -2.077 112.471 114.554 -0.011 0.000 3.051 85 T HA 0.316 4.674 4.350 0.013 0.000 0.255 85 T C 1.709 176.429 174.700 0.034 0.000 1.085 85 T CA 0.610 62.734 62.100 0.040 0.000 1.109 85 T CB 0.023 68.914 68.868 0.039 0.000 0.921 85 T HN 0.675 nan 8.240 nan 0.000 0.488 86 G N 1.298 110.108 108.800 0.018 0.000 2.153 86 G HA2 -0.189 3.779 3.960 0.013 0.000 0.252 86 G HA3 -0.189 3.779 3.960 0.013 0.000 0.252 86 G C -0.157 174.752 174.900 0.016 0.000 0.994 86 G CA 0.437 45.546 45.100 0.016 0.000 0.698 86 G HN 0.658 nan 8.290 nan 0.000 0.521 87 L N 0.261 121.495 121.223 0.019 0.000 2.333 87 L HA 0.857 5.205 4.340 0.013 0.000 0.269 87 L C 0.374 177.255 176.870 0.019 0.000 1.010 87 L CA -0.445 54.408 54.840 0.021 0.000 0.818 87 L CB 2.397 44.474 42.059 0.030 0.000 1.306 87 L HN 0.488 nan 8.230 nan 0.000 0.430 88 S N -0.700 115.011 115.700 0.019 0.000 2.537 88 S HA 0.284 4.762 4.470 0.013 0.000 0.270 88 S C 0.114 174.726 174.600 0.019 0.000 1.142 88 S CA -0.922 57.289 58.200 0.017 0.000 0.870 88 S CB 2.122 65.329 63.200 0.012 0.000 1.112 88 S HN 0.709 nan 8.310 nan 0.000 0.466 89 K N 1.349 121.761 120.400 0.021 0.000 2.074 89 K HA -0.153 4.175 4.320 0.013 0.000 0.209 89 K C 2.105 178.716 176.600 0.018 0.000 1.048 89 K CA 1.878 58.178 56.287 0.022 0.000 0.926 89 K CB -0.806 31.707 32.500 0.022 0.000 0.713 89 K HN 0.781 nan 8.250 nan 0.000 0.444 90 A N 0.989 123.817 122.820 0.014 0.000 1.908 90 A HA -0.213 4.115 4.320 0.013 0.000 0.218 90 A C 2.022 179.613 177.584 0.011 0.000 1.181 90 A CA 2.008 54.052 52.037 0.012 0.000 0.627 90 A CB -0.621 18.384 19.000 0.009 0.000 0.818 90 A HN 0.498 nan 8.150 nan 0.000 0.445 91 E N 0.052 120.259 120.200 0.011 0.000 2.106 91 E HA -0.064 4.294 4.350 0.013 0.000 0.192 91 E C 1.857 178.464 176.600 0.012 0.000 0.984 91 E CA 0.962 57.369 56.400 0.011 0.000 0.806 91 E CB -0.369 29.337 29.700 0.010 0.000 0.750 91 E HN 0.604 nan 8.360 nan 0.000 0.458 92 L N 0.135 121.367 121.223 0.015 0.000 2.046 92 L HA -0.146 4.201 4.340 0.013 0.000 0.208 92 L C 2.404 179.283 176.870 0.014 0.000 1.077 92 L CA 1.551 56.400 54.840 0.016 0.000 0.747 92 L CB -0.340 41.733 42.059 0.023 0.000 0.896 92 L HN 0.174 nan 8.230 nan 0.000 0.432 93 E N -0.624 119.585 120.200 0.015 0.000 2.072 93 E HA -0.199 4.158 4.350 0.013 0.000 0.190 93 E C 2.219 178.825 176.600 0.011 0.000 0.982 93 E CA 1.007 57.416 56.400 0.014 0.000 0.803 93 E CB -0.065 29.644 29.700 0.015 0.000 0.755 93 E HN 0.204 nan 8.360 nan 0.000 0.453 94 V N 1.181 121.100 119.914 0.010 0.000 2.720 94 V HA -0.218 3.910 4.120 0.013 0.000 0.256 94 V C 1.297 177.395 176.094 0.007 0.000 1.082 94 V CA 1.668 63.973 62.300 0.008 0.000 1.101 94 V CB -0.156 31.671 31.823 0.007 0.000 0.693 94 V HN 0.258 nan 8.190 nan 0.000 0.479 95 Q N -0.381 119.423 119.800 0.007 0.000 2.222 95 Q HA 0.263 4.611 4.340 0.013 0.000 0.206 95 Q C 1.390 177.393 176.000 0.005 0.000 0.877 95 Q CA 0.463 56.270 55.803 0.006 0.000 0.958 95 Q CB 0.400 29.141 28.738 0.006 0.000 1.075 95 Q HN 0.743 nan 8.270 nan 0.000 0.483 96 G N 1.982 110.785 108.800 0.006 0.000 2.203 96 G HA2 -0.273 3.695 3.960 0.013 0.000 0.263 96 G HA3 -0.273 3.695 3.960 0.013 0.000 0.263 96 G C 0.043 174.945 174.900 0.004 0.000 1.012 96 G CA 0.021 45.124 45.100 0.005 0.000 0.749 96 G HN 0.124 nan 8.290 nan 0.000 0.512 97 R N 0.005 120.509 120.500 0.006 0.000 2.537 97 R HA 0.336 4.684 4.340 0.013 0.000 0.280 97 R C 0.725 177.029 176.300 0.007 0.000 1.058 97 R CA -0.014 56.088 56.100 0.004 0.000 1.057 97 R CB 0.480 30.785 30.300 0.009 0.000 0.973 97 R HN 0.394 nan 8.270 nan 0.000 0.438 98 Q N 2.116 121.916 119.800 0.000 0.000 2.180 98 Q HA 0.363 4.711 4.340 0.013 0.000 0.241 98 Q C 0.399 176.408 176.000 0.016 0.000 0.970 98 Q CA -0.608 55.198 55.803 0.005 0.000 0.919 98 Q CB 1.143 29.877 28.738 -0.007 0.000 1.222 98 Q HN 0.345 nan 8.270 nan 0.000 0.482 99 R N -0.243 120.278 120.500 0.035 0.000 2.652 99 R HA 0.229 4.577 4.340 0.013 0.000 0.272 99 R C -0.065 176.290 176.300 0.091 0.000 1.162 99 R CA -0.450 55.697 56.100 0.077 0.000 1.199 99 R CB 0.250 30.602 30.300 0.087 0.000 1.166 99 R HN 0.420 nan 8.270 nan 0.000 0.597 100 F N 2.581 122.537 119.950 0.010 0.000 2.487 100 F HA -0.007 4.528 4.527 0.015 0.000 0.364 100 F C -0.076 175.727 175.800 0.005 0.000 1.126 100 F CA 0.314 58.317 58.000 0.006 0.000 1.135 100 F CB -0.057 38.948 39.000 0.007 0.000 1.127 100 F HN 0.540 nan 8.300 nan 0.000 0.559 101 D N 2.404 122.831 120.400 0.045 0.000 2.758 101 D HA 0.187 4.835 4.640 0.013 0.000 0.279 101 D C 0.388 176.705 176.300 0.028 0.000 1.111 101 D CA -0.578 53.466 54.000 0.074 0.000 1.109 101 D CB 0.271 41.091 40.800 0.034 0.000 1.428 101 D HN 0.196 nan 8.370 nan 0.000 0.586 102 D N -0.526 119.894 120.400 0.033 0.000 2.123 102 D HA -0.203 4.445 4.640 0.013 0.000 0.196 102 D C 1.422 177.714 176.300 -0.013 0.000 0.992 102 D CA 1.044 55.056 54.000 0.020 0.000 0.833 102 D CB -0.210 40.602 40.800 0.020 0.000 0.954 102 D HN 0.523 nan 8.370 nan 0.000 0.455 103 N N 0.634 119.317 118.700 -0.027 0.000 2.166 103 N HA -0.154 4.593 4.740 0.013 0.000 0.186 103 N C 1.976 177.438 175.510 -0.079 0.000 1.019 103 N CA 0.529 53.554 53.050 -0.041 0.000 0.856 103 N CB -0.089 38.377 38.487 -0.037 0.000 0.993 103 N HN 0.095 nan 8.380 nan 0.000 0.426 104 L N 1.522 122.661 121.223 -0.140 0.000 2.046 104 L HA 0.005 4.353 4.340 0.013 0.000 0.208 104 L C 2.428 179.177 176.870 -0.201 0.000 1.077 104 L CA 1.835 56.527 54.840 -0.247 0.000 0.747 104 L CB -1.122 40.635 42.059 -0.504 0.000 0.896 104 L HN 0.195 nan 8.230 nan 0.000 0.432 105 A N -0.241 122.504 122.820 -0.125 0.000 1.902 105 A HA -0.190 4.138 4.320 0.013 0.000 0.217 105 A C 2.309 179.878 177.584 -0.025 0.000 1.181 105 A CA 2.082 54.097 52.037 -0.037 0.000 0.623 105 A CB -0.853 18.167 19.000 0.033 0.000 0.818 105 A HN 0.504 nan 8.150 nan 0.000 0.443 106 I N -0.619 119.937 120.570 -0.024 0.000 2.226 106 I HA -0.256 3.922 4.170 0.013 0.000 0.245 106 I C 2.529 178.643 176.117 -0.005 0.000 1.100 106 I CA 1.353 62.648 61.300 -0.009 0.000 1.374 106 I CB -0.243 37.751 38.000 -0.009 0.000 1.057 106 I HN 0.416 nan 8.210 nan 0.000 0.413 107 L N 0.518 121.726 121.223 -0.024 0.000 2.017 107 L HA -0.240 4.108 4.340 0.013 0.000 0.208 107 L C 2.525 179.409 176.870 0.023 0.000 1.073 107 L CA 1.552 56.386 54.840 -0.009 0.000 0.745 107 L CB -0.131 41.897 42.059 -0.051 0.000 0.894 107 L HN 0.220 nan 8.230 nan 0.000 0.432 108 L N -0.463 120.750 121.223 -0.017 0.000 2.046 108 L HA -0.253 4.095 4.340 0.013 0.000 0.208 108 L C 2.834 179.748 176.870 0.073 0.000 1.077 108 L CA 1.467 56.314 54.840 0.012 0.000 0.747 108 L CB -0.598 41.439 42.059 -0.037 0.000 0.896 108 L HN 0.351 nan 8.230 nan 0.000 0.432 109 R N 0.500 121.023 120.500 0.038 0.000 2.073 109 R HA -0.174 4.174 4.340 0.013 0.000 0.234 109 R C 2.330 178.662 176.300 0.053 0.000 1.134 109 R CA 1.515 57.636 56.100 0.035 0.000 0.952 109 R CB -0.265 30.045 30.300 0.016 0.000 0.850 109 R HN 0.304 nan 8.270 nan 0.000 0.433 110 A N 0.453 123.308 122.820 0.059 0.000 1.933 110 A HA -0.186 4.142 4.320 0.013 0.000 0.218 110 A C 2.003 179.634 177.584 0.077 0.000 1.175 110 A CA 1.284 53.353 52.037 0.054 0.000 0.628 110 A CB -0.791 18.239 19.000 0.050 0.000 0.814 110 A HN 0.549 nan 8.150 nan 0.000 0.444 111 F N 0.539 120.481 119.950 -0.013 0.000 2.102 111 F HA -0.127 4.408 4.527 0.013 0.000 0.298 111 F C 1.906 177.705 175.800 -0.001 0.000 1.105 111 F CA 1.758 59.755 58.000 -0.005 0.000 1.239 111 F CB -0.225 38.770 39.000 -0.007 0.000 0.991 111 F HN 0.141 nan 8.300 nan 0.000 0.474 112 L N -0.129 121.184 121.223 0.149 0.000 2.083 112 L HA -0.240 4.108 4.340 0.013 0.000 0.209 112 L C 2.361 179.210 176.870 -0.036 0.000 1.083 112 L CA 1.395 56.266 54.840 0.052 0.000 0.752 112 L CB -0.845 41.257 42.059 0.070 0.000 0.899 112 L HN 0.201 nan 8.230 nan 0.000 0.433 113 Q N -0.509 119.275 119.800 -0.026 0.000 2.437 113 Q HA -0.113 4.235 4.340 0.013 0.000 0.210 113 Q C 2.127 178.090 176.000 -0.061 0.000 0.972 113 Q CA 0.585 56.370 55.803 -0.031 0.000 0.903 113 Q CB 0.027 28.757 28.738 -0.013 0.000 0.967 113 Q HN 0.398 nan 8.270 nan 0.000 0.486 114 R N 0.295 120.721 120.500 -0.123 0.000 2.236 114 R HA -0.001 4.346 4.340 0.013 0.000 0.208 114 R C 0.206 176.428 176.300 -0.129 0.000 1.036 114 R CA 0.559 56.572 56.100 -0.146 0.000 1.001 114 R CB 0.283 30.433 30.300 -0.249 0.000 0.896 114 R HN 0.284 nan 8.270 nan 0.000 0.464 115 Q N 0.786 120.511 119.800 -0.124 0.000 2.235 115 Q HA 0.337 4.685 4.340 0.013 0.000 0.250 115 Q C -2.364 173.636 176.000 -0.001 0.000 0.909 115 Q CA -2.799 52.967 55.803 -0.062 0.000 0.910 115 Q CB 0.549 29.248 28.738 -0.065 0.000 1.223 115 Q HN -0.077 nan 8.270 nan 0.000 0.432 116 P HA 0.035 nan 4.420 nan 0.000 0.268 116 P C -0.426 176.908 177.300 0.056 0.000 1.204 116 P CA 0.124 63.267 63.100 0.071 0.000 0.768 116 P CB 0.629 32.425 31.700 0.160 0.000 0.842 117 Q N 3.602 123.433 119.800 0.052 0.000 2.205 117 Q HA 0.437 4.785 4.340 0.013 0.000 0.249 117 Q C -2.035 173.998 176.000 0.055 0.000 0.948 117 Q CA -1.890 53.947 55.803 0.058 0.000 0.895 117 Q CB 0.148 28.925 28.738 0.065 0.000 1.249 117 Q HN 0.396 nan 8.270 nan 0.000 0.458 118 P HA 0.195 nan 4.420 nan 0.000 0.277 118 P C -0.726 176.608 177.300 0.056 0.000 1.240 118 P CA -0.351 62.805 63.100 0.093 0.000 0.798 118 P CB 0.977 32.711 31.700 0.056 0.000 0.979 119 C N 2.444 121.819 119.300 0.126 0.000 2.456 119 C HA 0.636 5.103 4.460 0.013 0.000 0.325 119 C C -0.290 174.777 174.990 0.127 0.000 1.217 119 C CA -0.355 58.709 59.018 0.076 0.000 1.687 119 C CB 0.349 28.122 27.740 0.056 0.000 2.270 119 C HN 0.816 nan 8.230 nan 0.000 0.499 120 C N 7.326 126.652 119.300 0.044 0.000 2.364 120 C HA 0.607 5.074 4.460 0.013 0.000 0.324 120 C C -0.375 174.624 174.990 0.015 0.000 1.234 120 C CA -0.667 58.387 59.018 0.060 0.000 1.417 120 C CB -0.343 27.410 27.740 0.023 0.000 2.101 120 C HN 0.957 nan 8.230 nan 0.000 0.466 121 L N 5.923 127.168 121.223 0.037 0.000 2.380 121 L HA 0.496 4.844 4.340 0.013 0.000 0.273 121 L C -0.248 176.746 176.870 0.206 0.000 1.138 121 L CA -0.095 54.798 54.840 0.088 0.000 0.832 121 L CB 1.082 43.199 42.059 0.097 0.000 1.124 121 L HN 0.415 nan 8.230 nan 0.000 0.454 122 V N 2.903 122.938 119.914 0.201 0.000 2.407 122 V HA 0.753 4.881 4.120 0.013 0.000 0.291 122 V C -0.089 176.228 176.094 0.372 0.000 1.018 122 V CA -0.466 62.006 62.300 0.286 0.000 0.842 122 V CB 1.397 33.268 31.823 0.081 0.000 0.996 122 V HN 0.859 nan 8.190 nan 0.000 0.426 123 A N 2.903 125.940 122.820 0.362 0.000 2.455 123 A HA 0.621 4.949 4.320 0.013 0.000 0.300 123 A C -0.805 176.847 177.584 0.112 0.000 1.040 123 A CA -0.597 51.538 52.037 0.165 0.000 0.697 123 A CB 1.200 20.137 19.000 -0.104 0.000 1.265 123 A HN 0.880 nan 8.150 nan 0.000 0.407 124 H N 2.328 121.432 119.070 0.056 0.000 2.944 124 H HA 0.100 4.663 4.556 0.013 0.000 0.278 124 H C 0.610 175.936 175.328 -0.002 0.000 1.083 124 H CA 1.515 57.590 56.048 0.046 0.000 1.479 124 H CB 0.342 30.140 29.762 0.060 0.000 1.486 124 H HN 0.976 nan 8.280 nan 0.000 0.493 125 N N 2.518 121.094 118.700 -0.206 0.000 2.882 125 N HA -0.148 4.600 4.740 0.013 0.000 0.249 125 N C 1.413 176.845 175.510 -0.130 0.000 1.079 125 N CA 0.923 53.894 53.050 -0.133 0.000 0.800 125 N CB -1.283 37.162 38.487 -0.070 0.000 1.124 125 N HN 0.788 nan 8.380 nan 0.000 0.557 126 G N -0.179 108.438 108.800 -0.305 0.000 2.450 126 G HA2 -0.266 3.702 3.960 0.013 0.000 0.220 126 G HA3 -0.266 3.702 3.960 0.013 0.000 0.220 126 G C 1.111 175.663 174.900 -0.579 0.000 1.130 126 G CA 1.212 45.791 45.100 -0.867 0.000 0.760 126 G HN 0.514 nan 8.290 nan 0.000 0.557 127 D N 0.135 120.488 120.400 -0.078 0.000 2.219 127 D HA -0.010 4.638 4.640 0.013 0.000 0.205 127 D C 2.623 178.977 176.300 0.090 0.000 0.970 127 D CA 0.610 54.712 54.000 0.169 0.000 0.851 127 D CB -0.020 40.888 40.800 0.179 0.000 0.943 127 D HN 0.332 nan 8.370 nan 0.000 0.488 128 R N -1.717 118.812 120.500 0.049 0.000 2.225 128 R HA 0.068 4.416 4.340 0.013 0.000 0.194 128 R C 1.302 177.684 176.300 0.138 0.000 0.957 128 R CA 0.234 56.383 56.100 0.082 0.000 1.042 128 R CB 0.443 30.789 30.300 0.077 0.000 1.004 128 R HN 0.183 nan 8.270 nan 0.000 0.509 129 Y N 0.797 121.066 120.300 -0.051 0.000 2.972 129 Y HA 0.086 4.645 4.550 0.016 0.000 0.211 129 Y C 1.151 177.031 175.900 -0.033 0.000 0.969 129 Y CA 0.738 58.821 58.100 -0.028 0.000 1.574 129 Y CB 0.006 38.451 38.460 -0.024 0.000 1.364 129 Y HN -0.171 nan 8.280 nan 0.000 0.467 130 D N 0.463 120.872 120.400 0.014 0.000 2.106 130 D HA -0.239 4.409 4.640 0.013 0.000 0.191 130 D C 2.081 178.421 176.300 0.067 0.000 0.997 130 D CA 2.449 56.417 54.000 -0.053 0.000 0.834 130 D CB -0.593 40.152 40.800 -0.092 0.000 0.956 130 D HN 0.401 nan 8.370 nan 0.000 0.448 131 F N 0.216 120.255 119.950 0.148 0.000 2.113 131 F HA -0.042 4.491 4.527 0.011 0.000 0.297 131 F C -0.454 175.354 175.800 0.015 0.000 1.103 131 F CA 0.243 58.360 58.000 0.195 0.000 1.248 131 F CB -1.384 37.679 39.000 0.105 0.000 0.999 131 F HN 0.015 nan 8.300 nan 0.000 0.475 132 P HA -0.170 nan 4.420 nan 0.000 0.217 132 P C 1.698 178.944 177.300 -0.090 0.000 1.150 132 P CA 1.040 64.121 63.100 -0.032 0.000 0.832 132 P CB 0.002 31.684 31.700 -0.030 0.000 0.787 133 L N -0.807 120.338 121.223 -0.130 0.000 2.056 133 L HA -0.102 4.246 4.340 0.013 0.000 0.207 133 L C 2.089 178.866 176.870 -0.155 0.000 1.078 133 L CA 1.695 56.409 54.840 -0.211 0.000 0.749 133 L CB -1.553 40.295 42.059 -0.353 0.000 0.901 133 L HN -0.127 nan 8.230 nan 0.000 0.433 134 L N -0.589 120.638 121.223 0.007 0.000 2.083 134 L HA -0.211 4.137 4.340 0.013 0.000 0.209 134 L C 2.525 179.441 176.870 0.076 0.000 1.083 134 L CA 1.910 56.792 54.840 0.070 0.000 0.752 134 L CB -0.810 41.412 42.059 0.272 0.000 0.899 134 L HN 0.458 nan 8.230 nan 0.000 0.433 135 Q N -1.087 118.820 119.800 0.178 0.000 2.084 135 Q HA -0.178 4.170 4.340 0.013 0.000 0.202 135 Q C 2.086 178.027 176.000 -0.098 0.000 0.978 135 Q CA 2.542 58.400 55.803 0.093 0.000 0.844 135 Q CB -0.414 28.274 28.738 -0.083 0.000 0.898 135 Q HN 0.525 nan 8.270 nan 0.000 0.426 136 T N 0.832 115.251 114.554 -0.225 0.000 2.708 136 T HA -0.115 4.243 4.350 0.013 0.000 0.266 136 T C 1.379 175.859 174.700 -0.367 0.000 1.037 136 T CA 1.304 63.181 62.100 -0.372 0.000 1.146 136 T CB -0.172 68.293 68.868 -0.673 0.000 0.865 136 T HN 0.321 nan 8.240 nan 0.000 0.435 137 E N 1.080 121.011 120.200 -0.448 0.000 2.085 137 E HA -0.050 4.308 4.350 0.013 0.000 0.194 137 E C 2.286 178.575 176.600 -0.519 0.000 0.994 137 E CA 0.872 56.849 56.400 -0.705 0.000 0.801 137 E CB -0.391 28.450 29.700 -1.431 0.000 0.743 137 E HN 0.470 nan 8.360 nan 0.000 0.453 138 L N 0.280 121.334 121.223 -0.282 0.000 2.156 138 L HA -0.070 4.277 4.340 0.013 0.000 0.208 138 L C 2.444 179.301 176.870 -0.022 0.000 1.095 138 L CA 0.804 55.630 54.840 -0.023 0.000 0.770 138 L CB -0.384 41.719 42.059 0.074 0.000 0.914 138 L HN 0.036 nan 8.230 nan 0.000 0.439 139 A N -0.161 122.615 122.820 -0.074 0.000 2.067 139 A HA -0.181 4.147 4.320 0.013 0.000 0.219 139 A C 2.381 179.933 177.584 -0.053 0.000 1.158 139 A CA 1.043 53.044 52.037 -0.059 0.000 0.661 139 A CB -0.474 18.471 19.000 -0.092 0.000 0.801 139 A HN 0.310 nan 8.150 nan 0.000 0.452 140 R N -0.737 119.719 120.500 -0.074 0.000 2.235 140 R HA 0.136 4.484 4.340 0.013 0.000 0.213 140 R C 0.015 176.318 176.300 0.005 0.000 1.059 140 R CA 0.094 56.169 56.100 -0.041 0.000 0.997 140 R CB -0.235 30.029 30.300 -0.060 0.000 0.884 140 R HN 0.481 nan 8.270 nan 0.000 0.462 141 L N -0.461 120.777 121.223 0.024 0.000 2.454 141 L HA 0.157 4.505 4.340 0.013 0.000 0.256 141 L C 1.692 178.581 176.870 0.032 0.000 1.136 141 L CA -0.327 54.544 54.840 0.051 0.000 0.804 141 L CB 1.502 43.616 42.059 0.090 0.000 1.181 141 L HN 0.076 nan 8.230 nan 0.000 0.469 142 S N -1.610 114.109 115.700 0.032 0.000 2.371 142 S HA -0.032 4.445 4.470 0.013 0.000 0.221 142 S C 0.956 175.568 174.600 0.021 0.000 1.036 142 S CA 0.356 58.569 58.200 0.021 0.000 0.965 142 S CB -0.571 62.641 63.200 0.019 0.000 0.845 142 S HN 0.797 nan 8.310 nan 0.000 0.475 143 T N 1.837 116.407 114.554 0.026 0.000 2.855 143 T HA 0.450 4.808 4.350 0.013 0.000 0.314 143 T C -2.609 172.106 174.700 0.023 0.000 1.077 143 T CA -1.245 60.868 62.100 0.022 0.000 1.095 143 T CB -0.491 68.392 68.868 0.024 0.000 0.987 143 T HN 0.122 nan 8.240 nan 0.000 0.546 144 P HA 0.245 nan 4.420 nan 0.000 0.272 144 P C -0.222 177.093 177.300 0.024 0.000 1.230 144 P CA -0.457 62.653 63.100 0.016 0.000 0.788 144 P CB 0.411 32.117 31.700 0.009 0.000 0.949 145 S N 2.491 118.209 115.700 0.030 0.000 2.533 145 S HA 0.126 4.604 4.470 0.013 0.000 0.282 145 S C -1.260 173.349 174.600 0.015 0.000 1.304 145 S CA -1.043 57.181 58.200 0.039 0.000 1.063 145 S CB -0.211 63.032 63.200 0.073 0.000 0.881 145 S HN 0.318 nan 8.310 nan 0.000 0.493 146 P HA 0.081 nan 4.420 nan 0.000 0.245 146 P C 0.586 177.855 177.300 -0.052 0.000 1.212 146 P CA 0.486 63.576 63.100 -0.017 0.000 0.774 146 P CB 0.076 31.771 31.700 -0.009 0.000 0.999 147 L N -0.395 120.779 121.223 -0.082 0.000 2.667 147 L HA 0.185 4.533 4.340 0.013 0.000 0.232 147 L C 1.310 178.147 176.870 -0.054 0.000 1.138 147 L CA 0.015 54.762 54.840 -0.155 0.000 0.921 147 L CB -0.303 41.468 42.059 -0.480 0.000 1.180 147 L HN -0.208 nan 8.230 nan 0.000 0.487 148 D N 0.983 121.370 120.400 -0.023 0.000 2.392 148 D HA -0.065 4.583 4.640 0.013 0.000 0.228 148 D C 1.671 177.911 176.300 -0.100 0.000 1.003 148 D CA 0.898 54.879 54.000 -0.031 0.000 0.917 148 D CB 0.401 41.189 40.800 -0.020 0.000 0.890 148 D HN 0.393 nan 8.370 nan 0.000 0.532 149 G N -0.603 108.126 108.800 -0.119 0.000 3.528 149 G HA2 0.062 4.030 3.960 0.013 0.000 0.266 149 G HA3 0.062 4.030 3.960 0.013 0.000 0.266 149 G C 0.337 175.100 174.900 -0.227 0.000 1.004 149 G CA -0.143 44.861 45.100 -0.160 0.000 0.853 149 G HN 0.029 nan 8.290 nan 0.000 0.501 150 T N 1.261 115.683 114.554 -0.220 0.000 2.867 150 T HA 0.612 4.970 4.350 0.013 0.000 0.282 150 T C -0.721 173.806 174.700 -0.289 0.000 1.000 150 T CA -0.227 61.774 62.100 -0.165 0.000 1.042 150 T CB 1.562 70.364 68.868 -0.110 0.000 0.973 150 T HN 0.022 nan 8.240 nan 0.000 0.465 151 F N 1.324 121.222 119.950 -0.087 0.000 2.411 151 F HA 0.681 5.217 4.527 0.015 0.000 0.324 151 F C 0.938 176.660 175.800 -0.130 0.000 1.086 151 F CA -0.754 57.174 58.000 -0.121 0.000 1.028 151 F CB 0.885 39.771 39.000 -0.191 0.000 1.284 151 F HN 0.728 nan 8.300 nan 0.000 0.501 152 C N -0.027 119.283 119.300 0.016 0.000 3.239 152 C HA 0.932 5.400 4.460 0.013 0.000 0.317 152 C C -1.057 173.930 174.990 -0.004 0.000 1.310 152 C CA -1.157 57.746 59.018 -0.190 0.000 1.371 152 C CB 1.104 28.331 27.740 -0.856 0.000 1.714 152 C HN 0.868 nan 8.230 nan 0.000 0.473 153 V N 0.880 120.929 119.914 0.225 0.000 3.077 153 V HA 0.508 4.636 4.120 0.013 0.000 0.299 153 V C -1.782 174.664 176.094 0.587 0.000 1.276 153 V CA 0.103 62.646 62.300 0.405 0.000 0.993 153 V CB 1.929 33.968 31.823 0.361 0.000 1.076 153 V HN 1.125 nan 8.190 nan 0.000 0.434 154 D N 2.948 123.641 120.400 0.488 0.000 2.280 154 D HA 0.274 4.922 4.640 0.013 0.000 0.243 154 D C 1.182 177.600 176.300 0.197 0.000 1.129 154 D CA 0.539 54.714 54.000 0.292 0.000 0.848 154 D CB 2.091 43.001 40.800 0.182 0.000 1.107 154 D HN 0.731 nan 8.370 nan 0.000 0.471 155 S N 3.315 119.115 115.700 0.167 0.000 2.515 155 S HA -0.078 4.400 4.470 0.013 0.000 0.231 155 S C 2.074 176.674 174.600 -0.001 0.000 0.987 155 S CA 0.116 58.413 58.200 0.162 0.000 0.936 155 S CB -0.126 63.295 63.200 0.370 0.000 0.766 155 S HN 0.608 nan 8.310 nan 0.000 0.528 156 I N 1.911 122.354 120.570 -0.211 0.000 2.202 156 I HA -0.141 4.037 4.170 0.013 0.000 0.242 156 I C 3.033 178.981 176.117 -0.282 0.000 1.091 156 I CA 1.181 62.309 61.300 -0.287 0.000 1.368 156 I CB -0.638 37.145 38.000 -0.362 0.000 1.058 156 I HN 0.423 nan 8.210 nan 0.000 0.410 157 A N 0.712 123.384 122.820 -0.247 0.000 1.902 157 A HA -0.180 4.147 4.320 0.013 0.000 0.217 157 A C 2.516 179.624 177.584 -0.794 0.000 1.181 157 A CA 1.877 53.729 52.037 -0.307 0.000 0.623 157 A CB -0.802 18.222 19.000 0.040 0.000 0.818 157 A HN 0.446 nan 8.150 nan 0.000 0.443 158 A N -0.345 121.840 122.820 -1.059 0.000 1.845 158 A HA -0.051 4.277 4.320 0.013 0.000 0.215 158 A C 2.056 179.206 177.584 -0.724 0.000 1.195 158 A CA 1.619 52.749 52.037 -1.511 0.000 0.616 158 A CB -0.589 17.997 19.000 -0.691 0.000 0.832 158 A HN 0.385 nan 8.150 nan 0.000 0.443 159 L N -0.221 120.837 121.223 -0.275 0.000 2.131 159 L HA -0.153 4.195 4.340 0.013 0.000 0.210 159 L C 2.413 179.285 176.870 0.004 0.000 1.092 159 L CA 2.209 57.047 54.840 -0.002 0.000 0.759 159 L CB -1.120 41.052 42.059 0.188 0.000 0.903 159 L HN 0.575 nan 8.230 nan 0.000 0.435 160 K N -0.011 120.252 120.400 -0.230 0.000 2.009 160 K HA -0.187 4.141 4.320 0.013 0.000 0.210 160 K C 2.126 178.632 176.600 -0.156 0.000 1.049 160 K CA 1.644 57.723 56.287 -0.346 0.000 0.929 160 K CB 0.035 32.138 32.500 -0.663 0.000 0.714 160 K HN 0.228 nan 8.250 nan 0.000 0.440 161 A N 1.281 123.939 122.820 -0.270 0.000 1.877 161 A HA -0.143 4.184 4.320 0.013 0.000 0.216 161 A C 2.154 179.696 177.584 -0.070 0.000 1.186 161 A CA 1.460 53.400 52.037 -0.162 0.000 0.620 161 A CB -0.719 18.115 19.000 -0.278 0.000 0.822 161 A HN 0.340 nan 8.150 nan 0.000 0.443 162 L N -0.860 120.303 121.223 -0.099 0.000 2.083 162 L HA -0.215 4.133 4.340 0.013 0.000 0.209 162 L C 2.657 179.639 176.870 0.187 0.000 1.083 162 L CA 1.697 56.553 54.840 0.027 0.000 0.752 162 L CB -0.612 41.491 42.059 0.074 0.000 0.899 162 L HN 0.503 nan 8.230 nan 0.000 0.433 163 E N -0.037 120.331 120.200 0.280 0.000 2.072 163 E HA -0.258 4.099 4.350 0.013 0.000 0.190 163 E C 2.118 178.840 176.600 0.204 0.000 0.982 163 E CA 1.288 57.885 56.400 0.328 0.000 0.803 163 E CB 0.026 29.895 29.700 0.282 0.000 0.755 163 E HN 0.504 nan 8.360 nan 0.000 0.453 164 Q N 0.624 120.507 119.800 0.139 0.000 2.291 164 Q HA -0.017 4.330 4.340 0.013 0.000 0.205 164 Q C 1.569 177.620 176.000 0.085 0.000 0.970 164 Q CA 1.563 57.427 55.803 0.102 0.000 0.876 164 Q CB -0.129 28.654 28.738 0.074 0.000 0.935 164 Q HN 0.120 nan 8.270 nan 0.000 0.455 165 A N -0.359 122.509 122.820 0.080 0.000 2.218 165 A HA 0.249 4.577 4.320 0.013 0.000 0.209 165 A C 1.155 178.770 177.584 0.051 0.000 1.168 165 A CA 0.385 52.457 52.037 0.058 0.000 0.804 165 A CB 0.009 19.036 19.000 0.046 0.000 0.834 165 A HN 0.354 nan 8.150 nan 0.000 0.482 175 K N 1.159 121.568 120.400 0.014 0.000 2.168 175 K HA 0.385 4.713 4.320 0.013 0.000 0.258 175 K C -0.230 176.262 176.600 -0.181 0.000 1.010 175 K CA -0.509 55.690 56.287 -0.148 0.000 0.929 175 K CB 1.187 33.482 32.500 -0.342 0.000 0.998 175 K HN 0.472 nan 8.250 nan 0.000 0.479 176 S N 1.194 116.757 115.700 -0.228 0.000 2.545 176 S HA 0.145 4.623 4.470 0.013 0.000 0.275 176 S C -0.475 173.940 174.600 -0.308 0.000 1.299 176 S CA -0.465 57.653 58.200 -0.137 0.000 1.048 176 S CB 0.190 63.338 63.200 -0.087 0.000 0.938 176 S HN 0.527 nan 8.310 nan 0.000 0.496 177 Y N 3.105 123.420 120.300 0.026 0.000 2.756 177 Y HA 0.246 4.804 4.550 0.013 0.000 0.300 177 Y C 1.303 177.311 175.900 0.181 0.000 1.113 177 Y CA -0.403 57.736 58.100 0.065 0.000 1.291 177 Y CB -0.068 38.402 38.460 0.017 0.000 1.175 177 Y HN 0.759 nan 8.280 nan 0.000 0.534 178 S N -0.924 114.880 115.700 0.172 0.000 2.593 178 S HA 0.061 4.539 4.470 0.013 0.000 0.269 178 S C 1.403 176.088 174.600 0.142 0.000 1.334 178 S CA -0.646 57.666 58.200 0.187 0.000 1.015 178 S CB 0.925 64.167 63.200 0.070 0.000 0.912 178 S HN 0.514 nan 8.310 nan 0.000 0.541 179 L N 1.749 122.979 121.223 0.011 0.000 1.971 179 L HA -0.096 4.251 4.340 0.013 0.000 0.215 179 L C 2.610 179.392 176.870 -0.148 0.000 1.072 179 L CA 2.304 56.967 54.840 -0.295 0.000 0.758 179 L CB -1.427 40.465 42.059 -0.278 0.000 0.889 179 L HN 1.033 nan 8.230 nan 0.000 0.433 180 G N -1.792 106.945 108.800 -0.106 0.000 2.422 180 G HA2 -0.216 3.752 3.960 0.013 0.000 0.218 180 G HA3 -0.216 3.752 3.960 0.013 0.000 0.218 180 G C 1.653 176.545 174.900 -0.012 0.000 1.140 180 G CA 0.825 45.883 45.100 -0.070 0.000 0.775 180 G HN 0.426 nan 8.290 nan 0.000 0.545 181 S N 0.504 116.180 115.700 -0.039 0.000 2.368 181 S HA -0.029 4.448 4.470 0.013 0.000 0.224 181 S C 2.269 176.807 174.600 -0.103 0.000 1.029 181 S CA 0.851 59.008 58.200 -0.071 0.000 0.988 181 S CB -0.190 62.952 63.200 -0.096 0.000 0.838 181 S HN 0.392 nan 8.310 nan 0.000 0.462 182 I N 0.057 120.566 120.570 -0.101 0.000 2.179 182 I HA -0.207 3.971 4.170 0.013 0.000 0.242 182 I C 2.244 178.266 176.117 -0.158 0.000 1.088 182 I CA 1.455 62.663 61.300 -0.153 0.000 1.357 182 I CB -0.454 37.500 38.000 -0.077 0.000 1.051 182 I HN 0.253 nan 8.210 nan 0.000 0.409 183 Y N 1.788 121.983 120.300 -0.174 0.000 2.081 183 Y HA -0.348 4.210 4.550 0.013 0.000 0.280 183 Y C 2.772 178.622 175.900 -0.083 0.000 1.163 183 Y CA 2.455 60.495 58.100 -0.099 0.000 1.135 183 Y CB -0.512 37.937 38.460 -0.019 0.000 0.970 183 Y HN 0.073 nan 8.280 nan 0.000 0.498 184 T N 0.688 115.306 114.554 0.107 0.000 2.746 184 T HA -0.164 4.193 4.350 0.013 0.000 0.267 184 T C 1.938 176.613 174.700 -0.043 0.000 1.039 184 T CA 1.492 63.621 62.100 0.048 0.000 1.142 184 T CB -0.215 68.669 68.868 0.027 0.000 0.866 184 T HN 0.319 nan 8.240 nan 0.000 0.444 185 R N 0.401 120.821 120.500 -0.134 0.000 2.073 185 R HA 0.006 4.353 4.340 0.013 0.000 0.234 185 R C 2.453 178.666 176.300 -0.146 0.000 1.134 185 R CA 1.137 57.146 56.100 -0.151 0.000 0.952 185 R CB -0.527 29.637 30.300 -0.228 0.000 0.850 185 R HN 0.398 nan 8.270 nan 0.000 0.433 186 L N -1.345 119.584 121.223 -0.489 0.000 2.044 186 L HA -0.129 4.218 4.340 0.013 0.000 0.205 186 L C 1.627 178.031 176.870 -0.776 0.000 1.075 186 L CA 1.424 55.718 54.840 -0.910 0.000 0.747 186 L CB -0.334 40.726 42.059 -1.665 0.000 0.903 186 L HN 0.238 nan 8.230 nan 0.000 0.435 187 Y N -3.439 116.695 120.300 -0.277 0.000 2.444 187 Y HA 0.033 4.591 4.550 0.013 0.000 0.249 187 Y C 0.008 175.900 175.900 -0.013 0.000 1.134 187 Y CA -0.897 57.037 58.100 -0.276 0.000 1.261 187 Y CB 0.418 38.562 38.460 -0.528 0.000 1.143 187 Y HN 0.044 nan 8.280 nan 0.000 0.523 188 W N 1.885 123.127 121.300 -0.098 0.000 5.770 188 W HA -0.228 4.439 4.660 0.013 0.000 0.389 188 W C -0.521 175.995 176.519 -0.006 0.000 1.469 188 W CA -0.117 57.200 57.345 -0.047 0.000 0.975 188 W CB -2.479 26.961 29.460 -0.033 0.000 2.622 188 W HN 0.239 nan 8.180 nan 0.000 1.500 189 Q N -0.648 119.278 119.800 0.211 0.000 2.456 189 Q HA 0.788 5.135 4.340 0.013 0.000 0.284 189 Q C -0.269 175.904 176.000 0.288 0.000 1.061 189 Q CA -0.714 55.208 55.803 0.198 0.000 0.799 189 Q CB 2.392 31.225 28.738 0.159 0.000 1.445 189 Q HN 0.040 nan 8.270 nan 0.000 0.411 190 A N 2.404 125.360 122.820 0.227 0.000 2.331 190 A HA 0.617 4.945 4.320 0.013 0.000 0.283 190 A C -2.167 175.489 177.584 0.120 0.000 1.142 190 A CA -1.158 50.980 52.037 0.169 0.000 0.812 190 A CB -0.067 18.973 19.000 0.066 0.000 1.074 190 A HN 0.390 nan 8.150 nan 0.000 0.497 191 P HA 0.279 nan 4.420 nan 0.000 0.274 191 P C -0.131 177.013 177.300 -0.261 0.000 1.231 191 P CA 0.091 62.892 63.100 -0.498 0.000 0.790 191 P CB 0.985 32.316 31.700 -0.615 0.000 0.951 192 T N -2.757 111.640 114.554 -0.261 0.000 2.945 192 T HA 0.274 4.632 4.350 0.013 0.000 0.286 192 T C -0.001 174.605 174.700 -0.158 0.000 1.025 192 T CA -0.681 61.327 62.100 -0.154 0.000 1.039 192 T CB 0.347 69.154 68.868 -0.103 0.000 1.068 192 T HN 0.470 nan 8.240 nan 0.000 0.497 193 D N 0.888 121.224 120.400 -0.107 0.000 2.701 193 D HA -0.167 4.481 4.640 0.013 0.000 0.235 193 D C 0.310 176.534 176.300 -0.126 0.000 1.155 193 D CA 1.183 55.130 54.000 -0.088 0.000 0.649 193 D CB -1.613 39.147 40.800 -0.068 0.000 1.050 193 D HN 0.906 nan 8.370 nan 0.000 0.425 194 S N -0.073 115.515 115.700 -0.188 0.000 2.572 194 S HA 0.125 4.603 4.470 0.013 0.000 0.279 194 S C 0.842 175.274 174.600 -0.279 0.000 1.341 194 S CA -0.067 57.921 58.200 -0.354 0.000 1.043 194 S CB 1.124 64.007 63.200 -0.529 0.000 0.887 194 S HN 0.363 nan 8.310 nan 0.000 0.516 195 H N -1.298 117.747 119.070 -0.042 0.000 2.969 195 H HA -0.127 4.437 4.556 0.013 0.000 0.269 195 H C 0.239 175.560 175.328 -0.013 0.000 1.230 195 H CA 1.169 57.201 56.048 -0.025 0.000 1.123 195 H CB -2.752 26.994 29.762 -0.026 0.000 1.289 195 H HN 1.079 nan 8.280 nan 0.000 0.364 196 T N -4.022 110.558 114.554 0.043 0.000 2.881 196 T HA 0.787 5.145 4.350 0.013 0.000 0.290 196 T C 1.256 175.969 174.700 0.021 0.000 1.000 196 T CA -0.208 61.912 62.100 0.033 0.000 0.978 196 T CB 2.473 71.347 68.868 0.009 0.000 0.997 196 T HN 0.212 nan 8.240 nan 0.000 0.443 197 A N 1.914 124.756 122.820 0.037 0.000 1.903 197 A HA -0.151 4.177 4.320 0.013 0.000 0.219 197 A C 2.141 179.738 177.584 0.023 0.000 1.191 197 A CA 2.208 54.269 52.037 0.040 0.000 0.638 197 A CB -1.003 18.024 19.000 0.046 0.000 0.823 197 A HN 1.001 nan 8.150 nan 0.000 0.451 198 E N -1.007 119.199 120.200 0.010 0.000 2.072 198 E HA -0.075 4.283 4.350 0.013 0.000 0.191 198 E C 2.137 178.726 176.600 -0.018 0.000 0.985 198 E CA 0.845 57.246 56.400 0.003 0.000 0.801 198 E CB -0.397 29.303 29.700 -0.001 0.000 0.750 198 E HN 0.536 nan 8.360 nan 0.000 0.452 199 G N 0.895 109.674 108.800 -0.035 0.000 2.421 199 G HA2 -0.268 3.700 3.960 0.013 0.000 0.216 199 G HA3 -0.268 3.700 3.960 0.013 0.000 0.216 199 G C 1.194 176.033 174.900 -0.102 0.000 1.171 199 G CA 1.076 46.132 45.100 -0.073 0.000 0.775 199 G HN 0.234 nan 8.290 nan 0.000 0.543 200 D N 0.014 120.364 120.400 -0.083 0.000 2.178 200 D HA -0.044 4.604 4.640 0.013 0.000 0.202 200 D C 2.695 178.962 176.300 -0.055 0.000 0.974 200 D CA 0.350 54.294 54.000 -0.094 0.000 0.841 200 D CB -0.150 40.615 40.800 -0.058 0.000 0.953 200 D HN 0.204 nan 8.370 nan 0.000 0.478 201 V N 0.908 120.816 119.914 -0.009 0.000 2.453 201 V HA -0.163 3.965 4.120 0.013 0.000 0.247 201 V C 2.545 178.614 176.094 -0.041 0.000 1.048 201 V CA 0.961 63.281 62.300 0.033 0.000 1.049 201 V CB -0.272 31.602 31.823 0.084 0.000 0.672 201 V HN 0.191 nan 8.190 nan 0.000 0.457 202 L N -0.535 120.652 121.223 -0.060 0.000 2.093 202 L HA -0.147 4.200 4.340 0.013 0.000 0.208 202 L C 2.569 179.368 176.870 -0.118 0.000 1.085 202 L CA 1.764 56.552 54.840 -0.087 0.000 0.755 202 L CB -0.870 41.148 42.059 -0.068 0.000 0.904 202 L HN 0.337 nan 8.230 nan 0.000 0.435 203 T N 0.111 114.575 114.554 -0.150 0.000 2.821 203 T HA -0.156 4.202 4.350 0.013 0.000 0.267 203 T C 1.818 176.466 174.700 -0.087 0.000 1.046 203 T CA 1.047 63.032 62.100 -0.191 0.000 1.139 203 T CB -0.168 68.500 68.868 -0.334 0.000 0.871 203 T HN 0.101 nan 8.240 nan 0.000 0.454 204 L N 1.256 122.412 121.223 -0.112 0.000 2.046 204 L HA 0.070 4.418 4.340 0.013 0.000 0.208 204 L C 2.149 178.902 176.870 -0.194 0.000 1.077 204 L CA 1.438 56.227 54.840 -0.086 0.000 0.747 204 L CB -0.837 41.234 42.059 0.019 0.000 0.896 204 L HN 0.235 nan 8.230 nan 0.000 0.432 205 L N -1.300 119.678 121.223 -0.408 0.000 2.013 205 L HA -0.281 4.066 4.340 0.013 0.000 0.212 205 L C 2.442 179.169 176.870 -0.239 0.000 1.073 205 L CA 2.071 56.511 54.840 -0.667 0.000 0.753 205 L CB -0.410 41.339 42.059 -0.517 0.000 0.890 205 L HN 0.362 nan 8.230 nan 0.000 0.432 206 S N 0.267 115.931 115.700 -0.060 0.000 2.370 206 S HA -0.205 4.273 4.470 0.013 0.000 0.226 206 S C 1.829 176.576 174.600 0.244 0.000 1.033 206 S CA 1.757 60.010 58.200 0.088 0.000 1.011 206 S CB -0.417 62.904 63.200 0.202 0.000 0.852 206 S HN 0.648 nan 8.310 nan 0.000 0.457 207 I N -0.887 119.834 120.570 0.251 0.000 2.439 207 I HA -0.078 4.100 4.170 0.013 0.000 0.251 207 I C 1.896 178.171 176.117 0.264 0.000 1.139 207 I CA 1.109 62.563 61.300 0.257 0.000 1.438 207 I CB -0.767 37.317 38.000 0.141 0.000 1.085 207 I HN 0.192 nan 8.210 nan 0.000 0.427 208 C N 0.964 120.375 119.300 0.184 0.000 2.456 208 C HA -0.008 4.460 4.460 0.013 0.000 0.279 208 C C 2.560 177.685 174.990 0.224 0.000 1.427 208 C CA 0.576 59.731 59.018 0.229 0.000 1.778 208 C CB -1.329 26.575 27.740 0.274 0.000 1.842 208 C HN 0.583 nan 8.230 nan 0.000 0.531 209 Q N -1.321 118.597 119.800 0.196 0.000 2.403 209 Q HA -0.095 4.253 4.340 0.013 0.000 0.203 209 Q C 1.717 177.874 176.000 0.261 0.000 0.932 209 Q CA 0.232 56.142 55.803 0.179 0.000 0.945 209 Q CB -0.023 28.779 28.738 0.107 0.000 1.045 209 Q HN 0.836 nan 8.270 nan 0.000 0.511 210 W N 1.945 123.324 121.300 0.132 0.000 2.354 210 W HA -0.137 4.531 4.660 0.013 0.000 0.315 210 W C 0.175 176.736 176.519 0.069 0.000 1.206 210 W CA 1.229 58.649 57.345 0.124 0.000 1.290 210 W CB 0.414 29.908 29.460 0.057 0.000 1.152 210 W HN -0.292 nan 8.180 nan 0.000 0.489 211 K N -0.039 120.304 120.400 -0.096 0.000 2.679 211 K HA 0.204 4.532 4.320 0.013 0.000 0.188 211 K C -2.101 174.469 176.600 -0.050 0.000 1.055 211 K CA -1.670 54.456 56.287 -0.269 0.000 1.006 211 K CB 1.132 33.340 32.500 -0.486 0.000 1.317 211 K HN -0.065 nan 8.250 nan 0.000 0.584 212 P HA -0.245 nan 4.420 nan 0.000 0.216 212 P C 1.083 178.415 177.300 0.054 0.000 1.167 212 P CA 1.629 64.765 63.100 0.059 0.000 0.914 212 P CB 0.469 32.199 31.700 0.050 0.000 0.793 213 Q N -0.682 119.130 119.800 0.019 0.000 2.084 213 Q HA -0.069 4.278 4.340 0.013 0.000 0.202 213 Q C 2.315 178.343 176.000 0.046 0.000 0.978 213 Q CA 2.011 57.828 55.803 0.024 0.000 0.844 213 Q CB -1.616 27.122 28.738 -0.000 0.000 0.898 213 Q HN 0.207 nan 8.270 nan 0.000 0.426 214 A N 0.318 123.151 122.820 0.022 0.000 1.902 214 A HA -0.134 4.194 4.320 0.013 0.000 0.217 214 A C 2.066 179.732 177.584 0.137 0.000 1.181 214 A CA 1.329 53.399 52.037 0.055 0.000 0.623 214 A CB -0.752 18.235 19.000 -0.022 0.000 0.818 214 A HN 0.364 nan 8.150 nan 0.000 0.443 215 L N -0.373 120.923 121.223 0.122 0.000 2.017 215 L HA -0.104 4.244 4.340 0.013 0.000 0.208 215 L C 2.324 179.344 176.870 0.250 0.000 1.073 215 L CA 1.632 56.588 54.840 0.194 0.000 0.745 215 L CB -0.346 41.826 42.059 0.188 0.000 0.894 215 L HN 0.396 nan 8.230 nan 0.000 0.432 216 L N -0.825 120.508 121.223 0.183 0.000 2.042 216 L HA -0.247 4.101 4.340 0.013 0.000 0.210 216 L C 2.692 179.672 176.870 0.184 0.000 1.076 216 L CA 1.450 56.387 54.840 0.162 0.000 0.749 216 L CB -0.502 41.616 42.059 0.098 0.000 0.893 216 L HN 0.408 nan 8.230 nan 0.000 0.432 217 Q N -0.694 119.214 119.800 0.181 0.000 2.084 217 Q HA -0.256 4.092 4.340 0.013 0.000 0.202 217 Q C 1.907 178.043 176.000 0.227 0.000 0.978 217 Q CA 1.852 57.764 55.803 0.180 0.000 0.844 217 Q CB -0.516 28.311 28.738 0.147 0.000 0.898 217 Q HN 0.486 nan 8.270 nan 0.000 0.426 218 W N -0.673 120.702 121.300 0.126 0.000 2.358 218 W HA -0.147 4.520 4.660 0.012 0.000 0.303 218 W C 1.874 178.530 176.519 0.229 0.000 1.208 218 W CA 1.675 59.132 57.345 0.187 0.000 1.274 218 W CB -0.134 29.397 29.460 0.117 0.000 1.138 218 W HN -0.004 nan 8.180 nan 0.000 0.515 219 V N 0.664 120.847 119.914 0.449 0.000 2.295 219 V HA -0.324 3.804 4.120 0.013 0.000 0.246 219 V C 1.996 178.158 176.094 0.113 0.000 1.049 219 V CA 2.337 64.821 62.300 0.308 0.000 1.024 219 V CB -0.953 31.025 31.823 0.258 0.000 0.648 219 V HN 0.071 nan 8.190 nan 0.000 0.447 220 D N 0.020 120.481 120.400 0.101 0.000 2.149 220 D HA -0.173 4.474 4.640 0.013 0.000 0.198 220 D C 2.194 178.490 176.300 -0.006 0.000 0.990 220 D CA 1.428 55.456 54.000 0.048 0.000 0.839 220 D CB -0.127 40.725 40.800 0.088 0.000 0.948 220 D HN 0.617 nan 8.370 nan 0.000 0.460 221 E N -0.653 119.488 120.200 -0.099 0.000 2.216 221 E HA -0.057 4.301 4.350 0.013 0.000 0.192 221 E C 1.463 177.765 176.600 -0.497 0.000 0.988 221 E CA 0.600 56.826 56.400 -0.291 0.000 0.834 221 E CB 0.089 29.576 29.700 -0.355 0.000 0.772 221 E HN 0.487 nan 8.360 nan 0.000 0.479 222 H N -0.401 118.428 119.070 -0.402 0.000 2.652 222 H HA 0.345 4.908 4.556 0.013 0.000 0.274 222 H C 0.340 175.577 175.328 -0.151 0.000 1.021 222 H CA -0.037 55.765 56.048 -0.410 0.000 1.187 222 H CB 0.573 29.756 29.762 -0.965 0.000 1.505 222 H HN 0.014 nan 8.280 nan 0.000 0.530 223 A N 2.558 125.370 122.820 -0.013 0.000 2.511 223 A HA 0.256 4.584 4.320 0.013 0.000 0.242 223 A C 0.836 178.438 177.584 0.030 0.000 1.069 223 A CA 0.012 52.043 52.037 -0.010 0.000 0.763 223 A CB -0.031 18.854 19.000 -0.191 0.000 1.001 223 A HN 0.584 nan 8.150 nan 0.000 0.498 224 R N 1.661 122.234 120.500 0.122 0.000 2.837 224 R HA 0.671 5.018 4.340 0.013 0.000 0.271 224 R C -3.339 172.982 176.300 0.035 0.000 0.993 224 R CA -2.142 54.027 56.100 0.115 0.000 0.931 224 R CB 1.025 31.346 30.300 0.034 0.000 1.206 224 R HN 0.313 nan 8.270 nan 0.000 0.474 225 P HA -0.010 nan 4.420 nan 0.000 0.267 225 P C -0.379 176.793 177.300 -0.213 0.000 1.205 225 P CA -0.088 62.799 63.100 -0.355 0.000 0.765 225 P CB 0.155 31.673 31.700 -0.304 0.000 0.828 226 F N 3.612 123.363 119.950 -0.332 0.000 2.365 226 F HA -0.191 4.342 4.527 0.010 0.000 0.300 226 F C 2.012 177.699 175.800 -0.188 0.000 1.090 226 F CA 1.798 59.633 58.000 -0.275 0.000 1.408 226 F CB -0.222 38.618 39.000 -0.267 0.000 1.060 226 F HN 0.268 nan 8.300 nan 0.000 0.534 227 S N -1.232 114.414 115.700 -0.090 0.000 2.442 227 S HA -0.202 4.276 4.470 0.013 0.000 0.236 227 S C 1.891 176.384 174.600 -0.177 0.000 1.007 227 S CA 1.279 59.418 58.200 -0.102 0.000 0.965 227 S CB -1.470 61.686 63.200 -0.074 0.000 0.773 227 S HN 0.564 nan 8.310 nan 0.000 0.504 228 T N -0.632 113.800 114.554 -0.202 0.000 3.100 228 T HA 0.253 4.610 4.350 0.013 0.000 0.253 228 T C 0.520 175.095 174.700 -0.208 0.000 1.118 228 T CA -0.177 61.823 62.100 -0.166 0.000 1.058 228 T CB -0.575 68.221 68.868 -0.121 0.000 0.953 228 T HN 0.171 nan 8.240 nan 0.000 0.515 229 V N 2.466 122.166 119.914 -0.356 0.000 2.521 229 V HA 0.195 4.323 4.120 0.013 0.000 0.286 229 V C 0.554 176.482 176.094 -0.276 0.000 1.034 229 V CA -0.595 61.481 62.300 -0.372 0.000 1.045 229 V CB 0.565 31.959 31.823 -0.716 0.000 0.974 229 V HN 0.443 nan 8.190 nan 0.000 0.480 230 K N 6.690 126.993 120.400 -0.162 0.000 2.249 230 K HA 0.327 4.655 4.320 0.013 0.000 0.280 230 K C -2.283 174.246 176.600 -0.119 0.000 1.033 230 K CA -1.386 54.831 56.287 -0.117 0.000 0.946 230 K CB 0.920 33.380 32.500 -0.067 0.000 1.005 230 K HN 0.390 nan 8.250 nan 0.000 0.469 234 G N 0.000 108.864 108.800 0.107 0.000 5.446 234 G HA2 0.000 3.968 3.960 0.013 0.000 0.244 234 G HA3 0.000 3.968 3.960 0.013 0.000 0.244 234 G CA 0.000 45.115 45.100 0.025 0.000 0.502 234 G HN 0.000 nan 8.290 nan 0.000 0.925