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 1n4o_1_B DATA FIRST_RESID 18 DATA SEQUENCE TANAPTDAAI TAASDFAALE KACAGRLGVT LLDTASGRRI XGHRQDERFP DATA SEQUENCE MCSTFKSMLA ATVLSQAERM PALLDRRVPV GEADLLSHAP VTRRHAGKDM DATA SEQUENCE TVRDLCRATI ITSDNTAANL LFGVVGGPPA VTAFLRASGD TVSRSDRLEP DATA SEQUENCE ELNSFAKGDP RDTTTPAAMA ATLQRVVLGE VLQPASRQQL ADWLIDNETG DATA SEQUENCE DACLRAGLGK RWRVGDKTGS NXGEDARNDI AVLWPVAGGA PWVLTAYLQA DATA SEQUENCE GAISYEQRAS VLAQVGRIAD RLIG 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 18 T HA 0.000 nan 4.350 nan 0.000 0.228 18 T C 0.000 174.714 174.700 0.023 0.000 1.109 18 T CA 0.000 62.115 62.100 0.026 0.000 1.349 18 T CB 0.000 68.887 68.868 0.031 0.000 0.612 19 A N 2.847 125.680 122.820 0.021 0.000 2.591 19 A HA 0.077 4.398 4.320 0.000 0.000 0.244 19 A C 1.390 178.986 177.584 0.020 0.000 1.031 19 A CA 0.464 52.512 52.037 0.019 0.000 0.767 19 A CB -0.086 18.925 19.000 0.018 0.000 0.942 19 A HN 0.798 nan 8.150 nan 0.000 0.514 20 N N 1.258 119.969 118.700 0.017 0.000 2.415 20 N HA 0.176 4.916 4.740 0.000 0.000 0.176 20 N C 0.280 175.801 175.510 0.018 0.000 1.042 20 N CA 1.217 54.277 53.050 0.018 0.000 0.902 20 N CB 0.161 38.657 38.487 0.015 0.000 0.986 20 N HN 0.819 nan 8.380 nan 0.000 0.447 21 A N 0.554 123.384 122.820 0.016 0.000 3.156 21 A HA 0.431 4.751 4.320 0.000 0.000 0.311 21 A C -2.576 175.017 177.584 0.015 0.000 1.129 21 A CA -0.978 51.069 52.037 0.016 0.000 0.809 21 A CB 0.209 19.217 19.000 0.014 0.000 1.257 21 A HN 0.018 nan 8.150 nan 0.000 0.491 22 P HA 0.303 nan 4.420 nan 0.000 0.265 22 P C 0.359 177.666 177.300 0.013 0.000 1.193 22 P CA 0.651 63.760 63.100 0.015 0.000 0.765 22 P CB 0.854 32.565 31.700 0.018 0.000 0.823 23 T N -2.310 112.250 114.554 0.010 0.000 2.916 23 T HA 0.286 4.636 4.350 0.000 0.000 0.292 23 T C 0.703 175.406 174.700 0.006 0.000 1.064 23 T CA -0.762 61.343 62.100 0.008 0.000 1.011 23 T CB 1.372 70.244 68.868 0.007 0.000 1.152 23 T HN 0.156 nan 8.240 nan 0.000 0.510 24 D N 0.598 121.001 120.400 0.005 0.000 2.182 24 D HA -0.101 4.539 4.640 0.000 0.000 0.201 24 D C 2.129 178.429 176.300 -0.000 0.000 0.986 24 D CA 1.600 55.601 54.000 0.002 0.000 0.847 24 D CB -0.293 40.508 40.800 0.002 0.000 0.942 24 D HN 0.733 nan 8.370 nan 0.000 0.467 25 A N 0.876 123.696 122.820 0.000 0.000 1.930 25 A HA 0.134 4.454 4.320 0.000 0.000 0.215 25 A C 2.311 179.893 177.584 -0.003 0.000 1.176 25 A CA 1.468 53.504 52.037 -0.002 0.000 0.632 25 A CB -0.346 18.653 19.000 -0.001 0.000 0.819 25 A HN 0.213 nan 8.150 nan 0.000 0.445 26 A N 0.081 122.900 122.820 -0.001 0.000 1.930 26 A HA -0.027 4.293 4.320 0.000 0.000 0.217 26 A C 2.071 179.653 177.584 -0.004 0.000 1.175 26 A CA 1.376 53.412 52.037 -0.002 0.000 0.627 26 A CB -0.552 18.448 19.000 0.001 0.000 0.815 26 A HN 0.479 nan 8.150 nan 0.000 0.443 27 I N 0.284 120.852 120.570 -0.003 0.000 2.142 27 I HA -0.229 3.941 4.170 0.000 0.000 0.240 27 I C 2.712 178.824 176.117 -0.009 0.000 1.078 27 I CA 1.889 63.187 61.300 -0.005 0.000 1.343 27 I CB -0.513 37.484 38.000 -0.005 0.000 1.046 27 I HN 0.510 nan 8.210 nan 0.000 0.405 28 T N -1.297 113.252 114.554 -0.009 0.000 3.072 28 T HA 0.108 4.458 4.350 0.000 0.000 0.266 28 T C 1.623 176.314 174.700 -0.016 0.000 1.127 28 T CA 0.702 62.794 62.100 -0.012 0.000 1.107 28 T CB -0.090 68.772 68.868 -0.010 0.000 0.910 28 T HN 0.334 nan 8.240 nan 0.000 0.513 29 A N 1.081 123.892 122.820 -0.015 0.000 2.132 29 A HA 0.721 5.041 4.320 0.000 0.000 0.213 29 A C 1.549 179.117 177.584 -0.027 0.000 1.154 29 A CA 0.214 52.240 52.037 -0.019 0.000 0.753 29 A CB -0.610 18.382 19.000 -0.014 0.000 0.826 29 A HN 0.724 nan 8.150 nan 0.000 0.469 30 A N 0.750 123.554 122.820 -0.027 0.000 2.488 30 A HA 0.426 4.746 4.320 0.000 0.000 0.249 30 A C 1.214 178.762 177.584 -0.059 0.000 1.083 30 A CA 0.474 52.488 52.037 -0.038 0.000 0.768 30 A CB 0.076 19.059 19.000 -0.028 0.000 1.017 30 A HN 0.945 nan 8.150 nan 0.000 0.496 31 S N 0.324 115.976 115.700 -0.079 0.000 2.559 31 S HA 0.275 4.745 4.470 0.000 0.000 0.226 31 S C -0.056 174.434 174.600 -0.184 0.000 1.000 31 S CA 0.311 58.446 58.200 -0.110 0.000 0.948 31 S CB -0.298 62.851 63.200 -0.086 0.000 0.870 31 S HN 0.867 nan 8.310 nan 0.000 0.497 32 D N -0.954 119.327 120.400 -0.199 0.000 2.559 32 D HA 0.490 5.130 4.640 0.000 0.000 0.250 32 D C 0.082 176.217 176.300 -0.275 0.000 1.135 32 D CA -0.970 52.831 54.000 -0.331 0.000 0.955 32 D CB -0.080 40.582 40.800 -0.231 0.000 1.442 32 D HN -0.105 nan 8.370 nan 0.000 0.471 33 F N 0.253 120.121 119.950 -0.135 0.000 2.186 33 F HA 0.106 4.634 4.527 0.000 0.000 0.299 33 F C 2.610 178.166 175.800 -0.407 0.000 1.090 33 F CA 1.186 59.046 58.000 -0.234 0.000 1.307 33 F CB -1.071 37.801 39.000 -0.213 0.000 1.019 33 F HN 0.570 nan 8.300 nan 0.000 0.489 34 A N 0.045 122.718 122.820 -0.245 0.000 1.898 34 A HA 0.036 4.356 4.320 0.000 0.000 0.216 34 A C 2.437 179.956 177.584 -0.107 0.000 1.181 34 A CA 1.586 53.456 52.037 -0.278 0.000 0.620 34 A CB -1.203 17.753 19.000 -0.072 0.000 0.819 34 A HN 0.276 nan 8.150 nan 0.000 0.442 35 A N -0.621 122.155 122.820 -0.075 0.000 1.969 35 A HA 0.032 4.352 4.320 0.000 0.000 0.218 35 A C 2.086 179.652 177.584 -0.029 0.000 1.169 35 A CA 1.579 53.591 52.037 -0.041 0.000 0.635 35 A CB -0.513 18.459 19.000 -0.046 0.000 0.810 35 A HN 0.634 nan 8.150 nan 0.000 0.445 36 L N 0.149 121.353 121.223 -0.031 0.000 2.093 36 L HA -0.118 4.222 4.340 0.000 0.000 0.208 36 L C 2.224 179.096 176.870 0.004 0.000 1.085 36 L CA 2.595 57.433 54.840 -0.003 0.000 0.755 36 L CB -0.563 41.515 42.059 0.033 0.000 0.904 36 L HN 0.602 nan 8.230 nan 0.000 0.435 37 E N -0.425 119.769 120.200 -0.010 0.000 2.051 37 E HA -0.275 4.075 4.350 0.000 0.000 0.192 37 E C 2.135 178.758 176.600 0.038 0.000 0.991 37 E CA 1.456 57.873 56.400 0.028 0.000 0.799 37 E CB -0.049 29.680 29.700 0.049 0.000 0.748 37 E HN 0.511 nan 8.360 nan 0.000 0.449 38 K N 0.020 120.436 120.400 0.026 0.000 2.057 38 K HA -0.126 4.194 4.320 0.000 0.000 0.207 38 K C 2.145 178.759 176.600 0.023 0.000 1.049 38 K CA 1.082 57.387 56.287 0.030 0.000 0.931 38 K CB -0.157 32.357 32.500 0.022 0.000 0.714 38 K HN 0.153 nan 8.250 nan 0.000 0.440 39 A N 1.041 123.869 122.820 0.014 0.000 2.019 39 A HA -0.170 4.150 4.320 0.000 0.000 0.219 39 A C 2.263 179.856 177.584 0.016 0.000 1.164 39 A CA 1.651 53.695 52.037 0.011 0.000 0.644 39 A CB -0.759 18.244 19.000 0.004 0.000 0.805 39 A HN 0.645 nan 8.150 nan 0.000 0.449 40 C N -3.909 115.404 119.300 0.022 0.000 2.974 40 C HA 0.689 5.149 4.460 0.000 0.000 0.282 40 C C 1.465 176.475 174.990 0.034 0.000 1.292 40 C CA -0.318 58.714 59.018 0.024 0.000 1.710 40 C CB -0.955 26.797 27.740 0.020 0.000 2.036 40 C HN 1.866 nan 8.230 nan 0.000 0.629 41 A N 0.045 122.888 122.820 0.038 0.000 2.783 41 A HA 0.166 4.486 4.320 0.000 0.000 0.292 41 A C 0.869 178.487 177.584 0.057 0.000 1.495 41 A CA 1.230 53.294 52.037 0.045 0.000 0.787 41 A CB -1.862 17.160 19.000 0.038 0.000 1.017 41 A HN 1.522 nan 8.150 nan 0.000 0.516 42 G N -1.366 107.474 108.800 0.067 0.000 2.990 42 G HA2 0.672 4.632 3.960 0.000 0.000 0.208 42 G HA3 0.672 4.632 3.960 0.000 0.000 0.208 42 G C -0.167 174.804 174.900 0.119 0.000 1.334 42 G CA -0.178 44.973 45.100 0.086 0.000 1.024 42 G HN 0.859 nan 8.290 nan 0.000 0.574 43 R N -0.581 120.016 120.500 0.161 0.000 2.483 43 R HA 0.522 4.862 4.340 0.000 0.000 0.303 43 R C -1.949 174.554 176.300 0.339 0.000 0.987 43 R CA -0.598 55.643 56.100 0.235 0.000 0.881 43 R CB 1.340 31.753 30.300 0.187 0.000 1.177 43 R HN 0.372 nan 8.270 nan 0.000 0.451 44 L N 3.275 124.691 121.223 0.321 0.000 2.341 44 L HA 0.770 5.110 4.340 0.000 0.000 0.278 44 L C -0.876 176.114 176.870 0.200 0.000 1.005 44 L CA -0.128 54.822 54.840 0.184 0.000 0.818 44 L CB 2.150 44.277 42.059 0.114 0.000 1.259 44 L HN 0.680 nan 8.230 nan 0.000 0.418 45 G N 4.461 113.132 108.800 -0.216 0.000 2.544 45 G HA2 0.648 4.608 3.960 0.000 0.000 0.313 45 G HA3 0.648 4.608 3.960 0.000 0.000 0.313 45 G C -1.787 172.935 174.900 -0.296 0.000 1.316 45 G CA -0.432 44.505 45.100 -0.272 0.000 0.944 45 G HN 0.561 nan 8.290 nan 0.000 0.489 46 V N 1.168 120.944 119.914 -0.229 0.000 2.841 46 V HA 0.723 4.843 4.120 0.000 0.000 0.310 46 V C -0.285 175.683 176.094 -0.211 0.000 1.090 46 V CA -0.706 61.395 62.300 -0.332 0.000 0.930 46 V CB 2.466 33.826 31.823 -0.773 0.000 1.014 46 V HN 0.753 nan 8.190 nan 0.000 0.425 47 T N 4.717 119.183 114.554 -0.148 0.000 2.881 47 T HA 0.573 4.923 4.350 0.000 0.000 0.291 47 T C -1.140 173.536 174.700 -0.040 0.000 0.990 47 T CA -0.250 61.813 62.100 -0.062 0.000 0.976 47 T CB 1.340 70.194 68.868 -0.024 0.000 0.970 47 T HN 0.476 nan 8.240 nan 0.000 0.438 48 L N 5.210 126.454 121.223 0.034 0.000 2.298 48 L HA 0.787 5.127 4.340 0.000 0.000 0.284 48 L C -1.395 175.579 176.870 0.172 0.000 1.013 48 L CA -0.804 54.105 54.840 0.117 0.000 0.824 48 L CB 1.006 43.174 42.059 0.180 0.000 1.221 48 L HN 0.544 nan 8.230 nan 0.000 0.418 49 L N 4.878 126.183 121.223 0.138 0.000 2.333 49 L HA 0.562 4.902 4.340 0.000 0.000 0.280 49 L C -1.054 175.704 176.870 -0.186 0.000 1.004 49 L CA -0.187 54.653 54.840 -0.000 0.000 0.820 49 L CB 1.539 43.568 42.059 -0.051 0.000 1.247 49 L HN 0.660 nan 8.230 nan 0.000 0.416 50 D N 2.265 122.367 120.400 -0.495 0.000 2.347 50 D HA 0.173 4.813 4.640 0.000 0.000 0.235 50 D C 1.023 176.939 176.300 -0.639 0.000 1.149 50 D CA 0.252 53.538 54.000 -1.190 0.000 0.850 50 D CB 1.506 41.623 40.800 -1.139 0.000 1.061 50 D HN 0.734 nan 8.370 nan 0.000 0.487 51 T N 0.935 115.146 114.554 -0.572 0.000 3.072 51 T HA 0.070 4.420 4.350 0.000 0.000 0.266 51 T C 1.520 176.075 174.700 -0.242 0.000 1.127 51 T CA 0.654 62.568 62.100 -0.311 0.000 1.107 51 T CB 0.102 68.831 68.868 -0.231 0.000 0.910 51 T HN 0.287 nan 8.240 nan 0.000 0.513 52 A N 1.638 124.284 122.820 -0.291 0.000 2.030 52 A HA 0.271 4.591 4.320 0.000 0.000 0.215 52 A C 2.467 179.966 177.584 -0.141 0.000 1.164 52 A CA 0.997 52.930 52.037 -0.173 0.000 0.697 52 A CB -0.231 18.682 19.000 -0.145 0.000 0.827 52 A HN 0.664 nan 8.150 nan 0.000 0.457 53 S N -3.403 112.191 115.700 -0.176 0.000 2.549 53 S HA 0.422 4.892 4.470 0.000 0.000 0.225 53 S C 1.424 175.959 174.600 -0.108 0.000 1.039 53 S CA 1.169 59.299 58.200 -0.116 0.000 0.942 53 S CB 0.238 63.376 63.200 -0.102 0.000 0.881 53 S HN 1.809 nan 8.310 nan 0.000 0.503 54 G N 2.711 111.423 108.800 -0.147 0.000 2.179 54 G HA2 -0.310 3.650 3.960 0.000 0.000 0.260 54 G HA3 -0.310 3.650 3.960 0.000 0.000 0.260 54 G C 0.100 174.945 174.900 -0.091 0.000 0.977 54 G CA 0.150 45.182 45.100 -0.113 0.000 0.641 54 G HN 0.955 nan 8.290 nan 0.000 0.533 55 R N -0.292 120.151 120.500 -0.096 0.000 2.539 55 R HA 0.738 5.078 4.340 0.000 0.000 0.275 55 R C -0.065 176.224 176.300 -0.019 0.000 1.077 55 R CA -0.460 55.616 56.100 -0.039 0.000 1.097 55 R CB 0.821 31.116 30.300 -0.008 0.000 1.018 55 R HN 0.296 nan 8.270 nan 0.000 0.483 56 R N 2.013 122.527 120.500 0.024 0.000 2.670 56 R HA 0.545 4.885 4.340 0.000 0.000 0.289 56 R C -0.448 175.909 176.300 0.095 0.000 0.965 56 R CA -0.603 55.531 56.100 0.056 0.000 0.899 56 R CB 1.906 32.224 30.300 0.030 0.000 1.173 56 R HN 0.549 nan 8.270 nan 0.000 0.456 60 H N 0.251 119.316 119.070 -0.009 0.000 3.026 60 H HA 0.344 4.900 4.556 0.000 0.000 0.352 60 H C 0.185 175.534 175.328 0.035 0.000 1.090 60 H CA -0.475 55.600 56.048 0.044 0.000 1.268 60 H CB 1.343 31.142 29.762 0.062 0.000 1.816 60 H HN 0.734 nan 8.280 nan 0.000 0.518 61 R N 2.851 123.164 120.500 -0.312 0.000 3.405 61 R HA -0.212 4.128 4.340 0.000 0.000 0.258 61 R C 0.833 177.153 176.300 0.035 0.000 1.030 61 R CA 0.952 56.977 56.100 -0.125 0.000 0.691 61 R CB -1.113 29.182 30.300 -0.009 0.000 1.093 61 R HN 0.767 nan 8.270 nan 0.000 0.448 62 Q N 0.018 119.820 119.800 0.004 0.000 2.291 62 Q HA -0.108 4.232 4.340 0.000 0.000 0.205 62 Q C 0.594 176.612 176.000 0.030 0.000 0.970 62 Q CA 1.016 56.830 55.803 0.018 0.000 0.876 62 Q CB 0.236 28.980 28.738 0.010 0.000 0.935 62 Q HN 0.417 nan 8.270 nan 0.000 0.455 63 D N 0.356 120.771 120.400 0.026 0.000 2.402 63 D HA 0.099 4.739 4.640 0.000 0.000 0.216 63 D C -0.322 175.989 176.300 0.018 0.000 1.128 63 D CA 0.170 54.180 54.000 0.017 0.000 0.833 63 D CB 0.415 41.216 40.800 0.001 0.000 0.971 63 D HN 0.254 nan 8.370 nan 0.000 0.503 64 E N 0.939 121.171 120.200 0.053 0.000 2.277 64 E HA 0.331 4.681 4.350 0.000 0.000 0.274 64 E C 0.222 176.808 176.600 -0.024 0.000 1.022 64 E CA -0.558 55.829 56.400 -0.021 0.000 0.853 64 E CB 1.922 31.564 29.700 -0.097 0.000 1.086 64 E HN -0.145 nan 8.360 nan 0.000 0.397 65 R N 1.763 122.185 120.500 -0.130 0.000 2.390 65 R HA 0.351 4.691 4.340 0.000 0.000 0.291 65 R C -0.755 175.350 176.300 -0.325 0.000 1.070 65 R CA 0.043 56.086 56.100 -0.095 0.000 1.014 65 R CB 0.448 30.745 30.300 -0.006 0.000 1.007 65 R HN 0.324 nan 8.270 nan 0.000 0.466 66 F N 2.738 122.539 119.950 -0.249 0.000 2.603 66 F HA 0.398 4.925 4.527 0.000 0.000 0.317 66 F C -1.887 173.681 175.800 -0.386 0.000 1.066 66 F CA -2.723 55.029 58.000 -0.415 0.000 0.941 66 F CB 1.815 40.600 39.000 -0.359 0.000 1.291 66 F HN 0.359 nan 8.300 nan 0.000 0.472 67 P HA 0.151 nan 4.420 nan 0.000 0.271 67 P C 0.201 177.577 177.300 0.127 0.000 1.216 67 P CA 0.004 63.071 63.100 -0.055 0.000 0.771 67 P CB 0.924 32.567 31.700 -0.096 0.000 0.864 68 M N 1.189 120.892 119.600 0.172 0.000 2.229 68 M HA -0.104 4.376 4.480 0.000 0.000 0.264 68 M C 1.103 177.592 176.300 0.316 0.000 1.063 68 M CA 1.069 56.556 55.300 0.311 0.000 1.114 68 M CB -0.693 32.085 32.600 0.297 0.000 1.387 68 M HN 0.461 nan 8.290 nan 0.000 0.420 69 C N -1.040 118.406 119.300 0.243 0.000 0.168 69 C HA -0.280 4.180 4.460 0.000 0.000 0.017 69 C C 2.157 177.367 174.990 0.368 0.000 0.171 69 C CA 0.673 59.837 59.018 0.244 0.000 0.499 69 C CB -1.775 26.078 27.740 0.188 0.000 3.212 69 C HN 0.549 nan 8.230 nan 0.000 1.118 70 S N 0.947 116.816 115.700 0.281 0.000 2.507 70 S HA -0.115 4.356 4.470 0.000 0.000 0.235 70 S C 1.694 176.374 174.600 0.132 0.000 0.988 70 S CA 1.703 60.046 58.200 0.238 0.000 0.944 70 S CB -0.505 62.769 63.200 0.124 0.000 0.762 70 S HN 0.981 nan 8.310 nan 0.000 0.526 71 T N 0.496 115.153 114.554 0.172 0.000 2.929 71 T HA -0.137 4.213 4.350 0.000 0.000 0.271 71 T C 1.555 176.334 174.700 0.131 0.000 1.085 71 T CA 0.996 63.163 62.100 0.111 0.000 1.125 71 T CB -0.821 68.129 68.868 0.136 0.000 0.874 71 T HN 0.571 nan 8.240 nan 0.000 0.494 72 F N 2.076 122.090 119.950 0.107 0.000 2.333 72 F HA 0.229 4.756 4.527 0.000 0.000 0.300 72 F C 1.870 177.700 175.800 0.049 0.000 1.083 72 F CA 0.274 58.335 58.000 0.101 0.000 1.395 72 F CB -0.556 38.520 39.000 0.128 0.000 1.056 72 F HN 0.039 nan 8.300 nan 0.000 0.529 73 K N 1.107 120.864 120.400 -1.072 0.000 2.211 73 K HA -0.164 4.156 4.320 0.000 0.000 0.204 73 K C 2.394 178.727 176.600 -0.445 0.000 1.047 73 K CA 1.533 57.215 56.287 -1.010 0.000 0.935 73 K CB -0.428 31.674 32.500 -0.663 0.000 0.728 73 K HN 0.539 nan 8.250 nan 0.000 0.452 74 S N 0.743 116.310 115.700 -0.222 0.000 2.383 74 S HA -0.145 4.325 4.470 0.000 0.000 0.229 74 S C 1.917 176.494 174.600 -0.038 0.000 1.030 74 S CA 1.096 59.256 58.200 -0.066 0.000 1.002 74 S CB -0.127 63.080 63.200 0.012 0.000 0.829 74 S HN 0.118 nan 8.310 nan 0.000 0.467 75 M N 0.556 120.142 119.600 -0.023 0.000 2.435 75 M HA 0.324 4.804 4.480 0.000 0.000 0.265 75 M C 2.042 178.310 176.300 -0.054 0.000 1.104 75 M CA 0.458 55.794 55.300 0.059 0.000 1.140 75 M CB -1.286 31.442 32.600 0.213 0.000 1.372 75 M HN 0.423 nan 8.290 nan 0.000 0.456 76 L N 1.196 122.330 121.223 -0.149 0.000 2.017 76 L HA -0.013 4.327 4.340 0.000 0.000 0.208 76 L C 2.431 179.169 176.870 -0.220 0.000 1.073 76 L CA 2.163 56.879 54.840 -0.206 0.000 0.745 76 L CB -1.032 40.765 42.059 -0.437 0.000 0.894 76 L HN 0.214 nan 8.230 nan 0.000 0.432 77 A N -0.356 122.344 122.820 -0.199 0.000 1.902 77 A HA -0.089 4.231 4.320 0.000 0.000 0.217 77 A C 2.458 180.005 177.584 -0.062 0.000 1.181 77 A CA 1.829 53.811 52.037 -0.091 0.000 0.623 77 A CB -1.205 17.800 19.000 0.009 0.000 0.818 77 A HN 0.605 nan 8.150 nan 0.000 0.443 78 A N -1.034 121.711 122.820 -0.126 0.000 1.933 78 A HA -0.088 4.232 4.320 0.000 0.000 0.218 78 A C 2.297 179.505 177.584 -0.627 0.000 1.175 78 A CA 2.294 54.187 52.037 -0.241 0.000 0.628 78 A CB -1.240 17.677 19.000 -0.138 0.000 0.814 78 A HN 0.430 nan 8.150 nan 0.000 0.444 79 T N -0.254 113.851 114.554 -0.748 0.000 2.708 79 T HA -0.132 4.218 4.350 0.000 0.000 0.266 79 T C 1.901 176.415 174.700 -0.309 0.000 1.037 79 T CA 1.624 63.292 62.100 -0.721 0.000 1.146 79 T CB -0.494 68.163 68.868 -0.351 0.000 0.865 79 T HN 0.162 nan 8.240 nan 0.000 0.435 80 V N 1.603 121.405 119.914 -0.187 0.000 2.282 80 V HA -0.175 3.945 4.120 0.000 0.000 0.249 80 V C 2.503 178.565 176.094 -0.053 0.000 1.057 80 V CA 1.646 63.895 62.300 -0.084 0.000 1.032 80 V CB -0.726 31.066 31.823 -0.052 0.000 0.645 80 V HN 0.435 nan 8.190 nan 0.000 0.447 81 L N 0.685 121.877 121.223 -0.051 0.000 2.083 81 L HA -0.169 4.171 4.340 0.000 0.000 0.209 81 L C 2.765 179.621 176.870 -0.023 0.000 1.083 81 L CA 1.841 56.673 54.840 -0.015 0.000 0.752 81 L CB -0.745 41.309 42.059 -0.008 0.000 0.899 81 L HN 0.575 nan 8.230 nan 0.000 0.433 82 S N -0.519 115.141 115.700 -0.067 0.000 2.368 82 S HA -0.252 4.218 4.470 0.000 0.000 0.225 82 S C 1.888 176.508 174.600 0.034 0.000 1.030 82 S CA 1.128 59.342 58.200 0.022 0.000 0.999 82 S CB -0.381 62.875 63.200 0.093 0.000 0.844 82 S HN 0.494 nan 8.310 nan 0.000 0.459 83 Q N 1.044 120.847 119.800 0.005 0.000 2.119 83 Q HA 0.104 4.444 4.340 0.000 0.000 0.201 83 Q C 2.568 178.580 176.000 0.021 0.000 0.972 83 Q CA 1.299 57.116 55.803 0.023 0.000 0.847 83 Q CB -0.495 28.252 28.738 0.015 0.000 0.903 83 Q HN 0.795 nan 8.270 nan 0.000 0.433 84 A N 1.242 124.070 122.820 0.014 0.000 2.067 84 A HA -0.173 4.147 4.320 0.000 0.000 0.219 84 A C 1.677 179.271 177.584 0.018 0.000 1.158 84 A CA 0.942 52.989 52.037 0.017 0.000 0.661 84 A CB -0.231 18.781 19.000 0.019 0.000 0.801 84 A HN 0.311 nan 8.150 nan 0.000 0.452 85 E N -0.779 119.434 120.200 0.021 0.000 2.265 85 E HA -0.167 4.183 4.350 0.000 0.000 0.196 85 E C 1.895 178.508 176.600 0.023 0.000 0.996 85 E CA 0.899 57.312 56.400 0.022 0.000 0.832 85 E CB -0.003 29.716 29.700 0.030 0.000 0.756 85 E HN 0.414 nan 8.360 nan 0.000 0.491 86 R N -0.561 119.954 120.500 0.026 0.000 2.237 86 R HA 0.259 4.599 4.340 0.000 0.000 0.195 86 R C 0.785 177.097 176.300 0.021 0.000 0.956 86 R CA 0.358 56.472 56.100 0.025 0.000 1.029 86 R CB 0.581 30.899 30.300 0.031 0.000 0.972 86 R HN 0.013 nan 8.270 nan 0.000 0.493 87 M N 1.013 120.625 119.600 0.020 0.000 1.986 87 M HA 0.293 4.773 4.480 0.000 0.000 0.247 87 M C -2.212 174.097 176.300 0.015 0.000 0.851 87 M CA -2.153 53.157 55.300 0.017 0.000 0.785 87 M CB 1.590 34.200 32.600 0.018 0.000 1.554 87 M HN -0.140 nan 8.290 nan 0.000 0.361 88 P HA -0.028 nan 4.420 nan 0.000 0.220 88 P C 1.009 178.317 177.300 0.013 0.000 1.148 88 P CA 1.027 64.135 63.100 0.012 0.000 0.803 88 P CB 0.116 31.822 31.700 0.009 0.000 0.782 89 A N -0.731 122.097 122.820 0.012 0.000 2.172 89 A HA -0.129 4.191 4.320 0.000 0.000 0.216 89 A C 1.959 179.551 177.584 0.012 0.000 1.154 89 A CA 0.791 52.835 52.037 0.011 0.000 0.701 89 A CB -1.489 17.517 19.000 0.010 0.000 0.789 89 A HN 0.152 nan 8.150 nan 0.000 0.465 90 L N -0.468 120.763 121.223 0.014 0.000 2.083 90 L HA -0.094 4.246 4.340 0.000 0.000 0.209 90 L C 2.100 178.979 176.870 0.015 0.000 1.083 90 L CA 1.612 56.461 54.840 0.014 0.000 0.752 90 L CB -0.386 41.682 42.059 0.015 0.000 0.899 90 L HN 0.421 nan 8.230 nan 0.000 0.433 91 L N -0.894 120.342 121.223 0.022 0.000 2.201 91 L HA -0.148 4.192 4.340 0.000 0.000 0.212 91 L C 1.523 178.406 176.870 0.022 0.000 1.105 91 L CA 0.967 55.826 54.840 0.033 0.000 0.775 91 L CB -0.550 41.541 42.059 0.053 0.000 0.913 91 L HN 0.302 nan 8.230 nan 0.000 0.440 92 D N -0.374 120.036 120.400 0.016 0.000 2.339 92 D HA -0.007 4.633 4.640 0.000 0.000 0.217 92 D C 0.930 177.232 176.300 0.003 0.000 1.050 92 D CA 0.038 54.044 54.000 0.009 0.000 0.856 92 D CB 0.232 41.038 40.800 0.010 0.000 0.922 92 D HN 0.194 nan 8.370 nan 0.000 0.518 93 R N 1.604 122.106 120.500 0.002 0.000 2.570 93 R HA 0.089 4.429 4.340 0.000 0.000 0.277 93 R C -0.133 176.163 176.300 -0.008 0.000 1.039 93 R CA 0.059 56.159 56.100 0.000 0.000 1.065 93 R CB 0.612 30.913 30.300 0.003 0.000 0.964 93 R HN -0.139 nan 8.270 nan 0.000 0.428 94 R N 2.850 123.346 120.500 -0.007 0.000 2.368 94 R HA 0.347 4.687 4.340 0.000 0.000 0.302 94 R C -0.938 175.357 176.300 -0.010 0.000 1.002 94 R CA -0.773 55.318 56.100 -0.014 0.000 0.929 94 R CB 1.968 32.261 30.300 -0.010 0.000 1.073 94 R HN 0.324 nan 8.270 nan 0.000 0.464 95 V N 4.859 124.763 119.914 -0.017 0.000 2.448 95 V HA 0.312 4.433 4.120 0.000 0.000 0.295 95 V C -2.152 173.939 176.094 -0.005 0.000 1.025 95 V CA -2.370 59.925 62.300 -0.008 0.000 0.859 95 V CB 1.791 33.606 31.823 -0.013 0.000 0.988 95 V HN 0.669 nan 8.190 nan 0.000 0.431 96 P HA 0.201 nan 4.420 nan 0.000 0.271 96 P C -0.756 176.554 177.300 0.016 0.000 1.216 96 P CA -0.079 63.028 63.100 0.013 0.000 0.776 96 P CB 0.768 32.477 31.700 0.015 0.000 0.881 97 V N 3.290 123.219 119.914 0.025 0.000 2.334 97 V HA 0.539 4.659 4.120 0.000 0.000 0.281 97 V C 0.902 177.015 176.094 0.033 0.000 1.016 97 V CA -0.329 61.990 62.300 0.032 0.000 0.832 97 V CB 1.032 32.885 31.823 0.050 0.000 0.999 97 V HN 0.727 nan 8.190 nan 0.000 0.439 98 G N 2.422 111.238 108.800 0.027 0.000 2.412 98 G HA2 0.428 4.388 3.960 0.000 0.000 0.318 98 G HA3 0.428 4.388 3.960 0.000 0.000 0.318 98 G C 0.446 175.360 174.900 0.023 0.000 1.146 98 G CA -0.304 44.811 45.100 0.024 0.000 0.882 98 G HN 0.750 nan 8.290 nan 0.000 0.501 99 E N 0.691 120.903 120.200 0.019 0.000 2.130 99 E HA -0.218 4.132 4.350 0.000 0.000 0.196 99 E C 2.632 179.243 176.600 0.017 0.000 0.998 99 E CA 1.412 57.822 56.400 0.017 0.000 0.806 99 E CB 0.019 29.726 29.700 0.013 0.000 0.738 99 E HN 0.547 nan 8.360 nan 0.000 0.459 100 A N 0.931 123.761 122.820 0.016 0.000 2.121 100 A HA -0.159 4.162 4.320 0.000 0.000 0.218 100 A C 1.423 179.019 177.584 0.019 0.000 1.154 100 A CA 1.205 53.251 52.037 0.016 0.000 0.679 100 A CB -0.015 18.993 19.000 0.014 0.000 0.795 100 A HN 0.134 nan 8.150 nan 0.000 0.458 101 D N -0.266 120.148 120.400 0.024 0.000 2.323 101 D HA 0.087 4.727 4.640 0.000 0.000 0.209 101 D C 0.421 176.740 176.300 0.031 0.000 0.973 101 D CA 0.178 54.196 54.000 0.029 0.000 0.874 101 D CB -0.047 40.772 40.800 0.032 0.000 0.930 101 D HN 0.385 nan 8.370 nan 0.000 0.521 102 L N 1.701 122.941 121.223 0.028 0.000 2.455 102 L HA 0.132 4.472 4.340 0.000 0.000 0.272 102 L C 0.561 177.447 176.870 0.027 0.000 1.174 102 L CA 0.096 54.954 54.840 0.030 0.000 0.869 102 L CB 0.582 42.658 42.059 0.028 0.000 1.130 102 L HN -0.211 nan 8.230 nan 0.000 0.474 103 L N 1.480 122.722 121.223 0.032 0.000 2.299 103 L HA 0.319 4.659 4.340 0.000 0.000 0.268 103 L C 1.439 178.328 176.870 0.031 0.000 1.012 103 L CA -0.351 54.501 54.840 0.020 0.000 0.816 103 L CB 1.640 43.708 42.059 0.015 0.000 1.355 103 L HN 0.597 nan 8.230 nan 0.000 0.457 104 S N -1.264 114.438 115.700 0.003 0.000 2.374 104 S HA -0.154 4.316 4.470 0.000 0.000 0.227 104 S C 0.680 175.404 174.600 0.206 0.000 1.037 104 S CA 1.240 59.470 58.200 0.049 0.000 1.024 104 S CB -0.338 62.841 63.200 -0.034 0.000 0.861 104 S HN 0.519 nan 8.310 nan 0.000 0.456 105 H N -0.021 119.058 119.070 0.016 0.000 2.690 105 H HA 0.557 5.113 4.556 0.000 0.000 0.280 105 H C -0.303 175.034 175.328 0.015 0.000 1.138 105 H CA -0.197 55.859 56.048 0.014 0.000 1.241 105 H CB 0.832 30.607 29.762 0.021 0.000 1.394 105 H HN 0.293 nan 8.280 nan 0.000 0.489 106 A N 4.779 127.671 122.820 0.120 0.000 3.365 106 A HA 0.201 4.521 4.320 0.000 0.000 0.258 106 A C -1.987 175.624 177.584 0.045 0.000 0.964 106 A CA -0.939 51.140 52.037 0.071 0.000 0.988 106 A CB 0.395 19.430 19.000 0.060 0.000 1.193 106 A HN 0.428 nan 8.150 nan 0.000 0.508 107 P HA -0.121 nan 4.420 nan 0.000 0.219 107 P C 1.313 178.626 177.300 0.021 0.000 1.146 107 P CA 1.390 64.498 63.100 0.012 0.000 0.808 107 P CB 0.325 32.020 31.700 -0.008 0.000 0.779 108 V N 0.181 120.113 119.914 0.030 0.000 2.581 108 V HA -0.089 4.032 4.120 0.000 0.000 0.240 108 V C 2.799 178.973 176.094 0.133 0.000 1.054 108 V CA 2.184 64.522 62.300 0.064 0.000 1.076 108 V CB -1.730 30.105 31.823 0.021 0.000 0.748 108 V HN 0.190 nan 8.190 nan 0.000 0.474 109 T N 0.868 115.474 114.554 0.086 0.000 2.881 109 T HA -0.244 4.106 4.350 0.000 0.000 0.270 109 T C 1.875 176.639 174.700 0.106 0.000 1.068 109 T CA 1.526 63.691 62.100 0.108 0.000 1.131 109 T CB -0.553 68.343 68.868 0.048 0.000 0.871 109 T HN 0.637 nan 8.240 nan 0.000 0.479 110 R N 1.711 122.248 120.500 0.063 0.000 2.127 110 R HA -0.073 4.267 4.340 0.000 0.000 0.238 110 R C 2.356 178.655 176.300 -0.002 0.000 1.134 110 R CA 1.248 57.366 56.100 0.031 0.000 0.975 110 R CB -0.533 29.778 30.300 0.018 0.000 0.865 110 R HN 0.366 nan 8.270 nan 0.000 0.447 111 R N -0.173 120.309 120.500 -0.029 0.000 2.189 111 R HA 0.012 4.352 4.340 0.000 0.000 0.218 111 R C 0.907 176.999 176.300 -0.346 0.000 1.074 111 R CA 0.949 56.931 56.100 -0.196 0.000 0.991 111 R CB -0.049 30.071 30.300 -0.299 0.000 0.883 111 R HN 0.496 nan 8.270 nan 0.000 0.457 112 H N -0.512 118.554 119.070 -0.006 0.000 2.528 112 H HA 0.309 4.865 4.556 0.000 0.000 0.282 112 H C -0.027 175.300 175.328 -0.003 0.000 1.097 112 H CA -0.251 55.793 56.048 -0.006 0.000 1.121 112 H CB 0.510 30.266 29.762 -0.010 0.000 1.590 112 H HN 0.088 nan 8.280 nan 0.000 0.553 113 A N 0.478 123.333 122.820 0.059 0.000 2.488 113 A HA 0.433 4.753 4.320 0.000 0.000 0.249 113 A C 1.476 179.078 177.584 0.030 0.000 1.083 113 A CA 0.789 52.852 52.037 0.043 0.000 0.768 113 A CB -0.148 18.867 19.000 0.024 0.000 1.017 113 A HN 0.570 nan 8.150 nan 0.000 0.496 114 G N 1.630 110.449 108.800 0.032 0.000 2.194 114 G HA2 -0.223 3.737 3.960 0.000 0.000 0.236 114 G HA3 -0.223 3.737 3.960 0.000 0.000 0.236 114 G C 0.238 175.156 174.900 0.030 0.000 0.987 114 G CA 0.781 45.895 45.100 0.024 0.000 0.635 114 G HN 1.303 nan 8.290 nan 0.000 0.520 115 K N -0.407 120.022 120.400 0.048 0.000 1.857 115 K HA 0.778 5.098 4.320 0.000 0.000 0.252 115 K C -0.943 175.689 176.600 0.055 0.000 0.924 115 K CA -0.276 56.044 56.287 0.054 0.000 0.788 115 K CB 0.823 33.367 32.500 0.073 0.000 1.861 115 K HN 0.194 nan 8.250 nan 0.000 0.658 116 D N -0.592 119.838 120.400 0.050 0.000 2.614 116 D HA 0.518 5.158 4.640 0.000 0.000 0.264 116 D C -0.719 175.564 176.300 -0.029 0.000 1.092 116 D CA -0.714 53.295 54.000 0.015 0.000 1.071 116 D CB 1.325 42.128 40.800 0.006 0.000 1.443 116 D HN 0.523 nan 8.370 nan 0.000 0.528 117 M N -0.083 119.473 119.600 -0.074 0.000 2.531 117 M HA 0.385 4.865 4.480 0.000 0.000 0.286 117 M C -0.607 175.634 176.300 -0.098 0.000 1.232 117 M CA -0.870 54.339 55.300 -0.152 0.000 0.877 117 M CB 2.670 35.129 32.600 -0.235 0.000 1.726 117 M HN 0.600 nan 8.290 nan 0.000 0.463 118 T N -1.125 113.374 114.554 -0.093 0.000 2.898 118 T HA 0.238 4.588 4.350 0.000 0.000 0.301 118 T C 1.058 175.718 174.700 -0.068 0.000 1.049 118 T CA -0.802 61.263 62.100 -0.058 0.000 1.095 118 T CB 0.876 69.723 68.868 -0.035 0.000 0.976 118 T HN 0.420 nan 8.240 nan 0.000 0.539 119 V N 1.963 121.851 119.914 -0.044 0.000 2.332 119 V HA -0.168 3.952 4.120 0.000 0.000 0.248 119 V C 3.004 179.061 176.094 -0.062 0.000 1.055 119 V CA 2.257 64.527 62.300 -0.050 0.000 1.038 119 V CB -0.945 30.865 31.823 -0.022 0.000 0.651 119 V HN 0.957 nan 8.190 nan 0.000 0.450 120 R N -0.173 120.319 120.500 -0.013 0.000 2.096 120 R HA -0.179 4.161 4.340 0.000 0.000 0.235 120 R C 1.952 178.208 176.300 -0.074 0.000 1.127 120 R CA 1.967 58.092 56.100 0.043 0.000 0.968 120 R CB -0.249 30.124 30.300 0.121 0.000 0.861 120 R HN 0.503 nan 8.270 nan 0.000 0.440 121 D N 0.392 120.735 120.400 -0.095 0.000 2.183 121 D HA -0.091 4.549 4.640 0.000 0.000 0.203 121 D C 1.925 178.083 176.300 -0.238 0.000 0.969 121 D CA 0.719 54.626 54.000 -0.156 0.000 0.842 121 D CB -0.037 40.680 40.800 -0.139 0.000 0.957 121 D HN 0.247 nan 8.370 nan 0.000 0.484 122 L N 0.086 121.182 121.223 -0.213 0.000 2.083 122 L HA -0.192 4.148 4.340 0.000 0.000 0.209 122 L C 2.490 179.166 176.870 -0.324 0.000 1.083 122 L CA 0.759 55.465 54.840 -0.222 0.000 0.752 122 L CB -0.335 41.627 42.059 -0.162 0.000 0.899 122 L HN 0.140 nan 8.230 nan 0.000 0.433 123 C N -0.646 118.406 119.300 -0.413 0.000 2.413 123 C HA -0.194 4.266 4.460 0.000 0.000 0.277 123 C C 3.029 177.422 174.990 -0.996 0.000 1.228 123 C CA 1.007 59.629 59.018 -0.660 0.000 1.731 123 C CB -0.910 26.364 27.740 -0.777 0.000 2.042 123 C HN 0.489 nan 8.230 nan 0.000 0.468 124 R N 1.037 120.849 120.500 -1.147 0.000 2.083 124 R HA -0.157 4.183 4.340 0.000 0.000 0.237 124 R C 2.222 178.185 176.300 -0.561 0.000 1.137 124 R CA 1.939 57.362 56.100 -1.129 0.000 0.951 124 R CB -0.477 29.420 30.300 -0.672 0.000 0.851 124 R HN 0.485 nan 8.270 nan 0.000 0.434 125 A N -0.459 122.131 122.820 -0.384 0.000 1.933 125 A HA -0.156 4.164 4.320 0.000 0.000 0.218 125 A C 2.226 179.683 177.584 -0.211 0.000 1.175 125 A CA 2.071 53.970 52.037 -0.230 0.000 0.628 125 A CB -0.936 17.964 19.000 -0.167 0.000 0.814 125 A HN 0.478 nan 8.150 nan 0.000 0.444 126 T N -0.808 113.587 114.554 -0.265 0.000 3.023 126 T HA 0.022 4.372 4.350 0.000 0.000 0.266 126 T C 1.664 176.230 174.700 -0.223 0.000 1.093 126 T CA 1.027 62.991 62.100 -0.226 0.000 1.129 126 T CB -0.326 68.388 68.868 -0.256 0.000 0.899 126 T HN 0.265 nan 8.240 nan 0.000 0.491 127 I N 1.515 121.926 120.570 -0.264 0.000 2.339 127 I HA 0.072 4.242 4.170 0.000 0.000 0.245 127 I C 2.243 178.297 176.117 -0.104 0.000 1.096 127 I CA 1.119 62.318 61.300 -0.169 0.000 1.408 127 I CB -0.934 36.988 38.000 -0.130 0.000 1.092 127 I HN 0.418 nan 8.210 nan 0.000 0.423 128 I N -1.559 118.940 120.570 -0.118 0.000 3.603 128 I HA 0.020 4.191 4.170 0.000 0.000 0.297 128 I C 1.758 177.847 176.117 -0.047 0.000 1.269 128 I CA 1.059 62.326 61.300 -0.055 0.000 1.361 128 I CB -0.202 37.778 38.000 -0.034 0.000 1.063 128 I HN 0.171 nan 8.210 nan 0.000 0.448 129 T N -4.317 110.199 114.554 -0.063 0.000 2.975 129 T HA 0.204 4.554 4.350 0.000 0.000 0.261 129 T C 1.012 175.691 174.700 -0.035 0.000 0.984 129 T CA 0.480 62.554 62.100 -0.043 0.000 0.911 129 T CB 0.175 69.019 68.868 -0.041 0.000 1.127 129 T HN 0.251 nan 8.240 nan 0.000 0.514 130 S N 1.446 117.118 115.700 -0.047 0.000 3.476 130 S HA -0.164 4.306 4.470 0.000 0.000 0.309 130 S C -0.045 174.565 174.600 0.018 0.000 1.222 130 S CA 0.720 58.906 58.200 -0.022 0.000 0.922 130 S CB -1.982 61.226 63.200 0.014 0.000 1.023 130 S HN 0.869 nan 8.310 nan 0.000 0.591 131 D N 0.931 121.328 120.400 -0.005 0.000 2.581 131 D HA -0.015 4.625 4.640 0.000 0.000 0.238 131 D C 1.152 177.473 176.300 0.036 0.000 1.145 131 D CA 0.351 54.366 54.000 0.024 0.000 0.866 131 D CB 0.292 41.082 40.800 -0.017 0.000 1.151 131 D HN 0.386 nan 8.370 nan 0.000 0.500 132 N N 2.288 121.040 118.700 0.087 0.000 2.376 132 N HA -0.075 4.665 4.740 0.000 0.000 0.177 132 N C 1.518 177.073 175.510 0.075 0.000 1.024 132 N CA 0.544 53.650 53.050 0.093 0.000 0.893 132 N CB 0.017 38.563 38.487 0.099 0.000 0.980 132 N HN 0.412 nan 8.380 nan 0.000 0.439 133 T N 0.943 115.532 114.554 0.057 0.000 2.746 133 T HA -0.050 4.300 4.350 0.000 0.000 0.267 133 T C 1.942 176.657 174.700 0.025 0.000 1.039 133 T CA 1.298 63.427 62.100 0.047 0.000 1.142 133 T CB -0.241 68.652 68.868 0.041 0.000 0.866 133 T HN 0.297 nan 8.240 nan 0.000 0.444 134 A N 1.457 124.272 122.820 -0.008 0.000 1.908 134 A HA 0.044 4.364 4.320 0.000 0.000 0.218 134 A C 2.624 180.164 177.584 -0.074 0.000 1.181 134 A CA 2.008 54.011 52.037 -0.055 0.000 0.627 134 A CB -1.107 17.833 19.000 -0.100 0.000 0.818 134 A HN 0.519 nan 8.150 nan 0.000 0.445 135 A N -0.012 122.769 122.820 -0.066 0.000 1.902 135 A HA -0.195 4.125 4.320 0.000 0.000 0.217 135 A C 1.945 179.506 177.584 -0.038 0.000 1.181 135 A CA 1.881 53.844 52.037 -0.123 0.000 0.623 135 A CB -0.618 18.360 19.000 -0.036 0.000 0.818 135 A HN 0.530 nan 8.150 nan 0.000 0.443 136 N N 0.089 118.871 118.700 0.137 0.000 2.188 136 N HA -0.061 4.679 4.740 0.000 0.000 0.184 136 N C 1.612 177.231 175.510 0.183 0.000 1.018 136 N CA 1.175 54.391 53.050 0.276 0.000 0.858 136 N CB -0.463 38.143 38.487 0.198 0.000 0.989 136 N HN 0.517 nan 8.380 nan 0.000 0.426 137 L N 0.244 121.514 121.223 0.078 0.000 2.046 137 L HA -0.096 4.245 4.340 0.000 0.000 0.208 137 L C 2.085 178.978 176.870 0.038 0.000 1.077 137 L CA 0.765 55.634 54.840 0.048 0.000 0.747 137 L CB -0.392 41.672 42.059 0.009 0.000 0.896 137 L HN 0.138 nan 8.230 nan 0.000 0.432 138 L N -1.628 119.586 121.223 -0.016 0.000 2.093 138 L HA -0.197 4.143 4.340 0.000 0.000 0.208 138 L C 2.531 179.416 176.870 0.024 0.000 1.085 138 L CA 1.024 55.832 54.840 -0.053 0.000 0.755 138 L CB -0.491 41.471 42.059 -0.162 0.000 0.904 138 L HN 0.092 nan 8.230 nan 0.000 0.435 139 F N 0.667 120.645 119.950 0.047 0.000 2.126 139 F HA -0.175 4.352 4.527 0.000 0.000 0.299 139 F C 2.490 178.311 175.800 0.034 0.000 1.096 139 F CA 1.413 59.447 58.000 0.057 0.000 1.255 139 F CB -1.338 37.704 39.000 0.069 0.000 0.997 139 F HN 0.039 nan 8.300 nan 0.000 0.479 140 G N -0.502 108.433 108.800 0.226 0.000 2.442 140 G HA2 -0.207 3.753 3.960 0.000 0.000 0.219 140 G HA3 -0.207 3.753 3.960 0.000 0.000 0.219 140 G C 1.844 176.797 174.900 0.089 0.000 1.141 140 G CA 1.226 46.400 45.100 0.123 0.000 0.763 140 G HN 0.295 nan 8.290 nan 0.000 0.554 141 V N 0.818 120.777 119.914 0.075 0.000 2.453 141 V HA -0.125 3.995 4.120 0.000 0.000 0.247 141 V C 2.975 179.103 176.094 0.056 0.000 1.048 141 V CA 1.738 64.067 62.300 0.049 0.000 1.049 141 V CB 0.133 31.970 31.823 0.023 0.000 0.672 141 V HN 0.425 nan 8.190 nan 0.000 0.457 142 V N -2.035 117.927 119.914 0.080 0.000 3.506 142 V HA 0.567 4.687 4.120 0.000 0.000 0.263 142 V C 1.401 177.554 176.094 0.098 0.000 1.203 142 V CA 0.990 63.338 62.300 0.079 0.000 1.133 142 V CB -0.104 31.764 31.823 0.075 0.000 0.802 142 V HN 0.702 nan 8.190 nan 0.000 0.459 143 G N -1.231 107.635 108.800 0.109 0.000 2.143 143 G HA2 0.310 4.270 3.960 0.000 0.000 0.175 143 G HA3 0.310 4.270 3.960 0.000 0.000 0.175 143 G C 1.039 175.998 174.900 0.099 0.000 1.004 143 G CA 0.030 45.183 45.100 0.089 0.000 0.671 143 G HN 2.204 nan 8.290 nan 0.000 0.512 144 G N -0.757 108.142 108.800 0.165 0.000 2.741 144 G HA2 0.097 4.057 3.960 0.000 0.000 0.222 144 G HA3 0.097 4.057 3.960 0.000 0.000 0.222 144 G C -0.850 174.121 174.900 0.118 0.000 1.364 144 G CA 0.246 45.393 45.100 0.080 0.000 0.866 144 G HN 0.584 nan 8.290 nan 0.000 0.555 145 P HA -0.040 nan 4.420 nan 0.000 0.216 145 P C -1.025 176.318 177.300 0.073 0.000 1.150 145 P CA 2.662 65.734 63.100 -0.046 0.000 0.843 145 P CB -0.467 31.068 31.700 -0.276 0.000 0.787 146 P HA -0.131 nan 4.420 nan 0.000 0.218 146 P C 1.347 178.709 177.300 0.104 0.000 1.149 146 P CA 1.775 64.908 63.100 0.055 0.000 0.817 146 P CB -0.584 31.131 31.700 0.026 0.000 0.785 147 A N -0.340 122.558 122.820 0.130 0.000 1.930 147 A HA -0.107 4.213 4.320 0.000 0.000 0.217 147 A C 2.358 180.063 177.584 0.203 0.000 1.175 147 A CA 1.606 53.734 52.037 0.152 0.000 0.627 147 A CB -1.608 17.477 19.000 0.142 0.000 0.815 147 A HN 0.053 nan 8.150 nan 0.000 0.443 148 V N -0.380 119.680 119.914 0.243 0.000 2.358 148 V HA -0.208 3.913 4.120 0.000 0.000 0.246 148 V C 2.718 178.984 176.094 0.286 0.000 1.047 148 V CA 2.427 64.899 62.300 0.287 0.000 1.035 148 V CB -1.297 30.747 31.823 0.368 0.000 0.658 148 V HN 0.579 nan 8.190 nan 0.000 0.452 149 T N 0.547 115.226 114.554 0.208 0.000 2.746 149 T HA -0.169 4.181 4.350 0.000 0.000 0.267 149 T C 2.082 176.864 174.700 0.137 0.000 1.039 149 T CA 1.672 63.864 62.100 0.153 0.000 1.142 149 T CB -0.445 68.481 68.868 0.098 0.000 0.866 149 T HN 0.567 nan 8.240 nan 0.000 0.444 150 A N 1.090 123.993 122.820 0.139 0.000 1.902 150 A HA -0.052 4.268 4.320 0.000 0.000 0.217 150 A C 2.017 179.682 177.584 0.136 0.000 1.181 150 A CA 1.485 53.590 52.037 0.114 0.000 0.623 150 A CB -0.987 18.078 19.000 0.108 0.000 0.818 150 A HN 0.522 nan 8.150 nan 0.000 0.443 151 F N 0.589 120.577 119.950 0.062 0.000 2.134 151 F HA -0.149 4.378 4.527 0.000 0.000 0.299 151 F C 1.836 177.669 175.800 0.055 0.000 1.097 151 F CA 1.753 59.788 58.000 0.059 0.000 1.264 151 F CB -0.292 38.750 39.000 0.070 0.000 1.001 151 F HN 0.145 nan 8.300 nan 0.000 0.479 152 L N 0.001 121.257 121.223 0.055 0.000 2.046 152 L HA -0.212 4.128 4.340 0.000 0.000 0.208 152 L C 2.751 179.550 176.870 -0.119 0.000 1.077 152 L CA 1.023 55.822 54.840 -0.068 0.000 0.747 152 L CB -0.648 41.466 42.059 0.092 0.000 0.896 152 L HN 0.039 nan 8.230 nan 0.000 0.432 153 R N 0.132 120.602 120.500 -0.050 0.000 2.081 153 R HA -0.094 4.246 4.340 0.000 0.000 0.235 153 R C 2.276 178.524 176.300 -0.086 0.000 1.131 153 R CA 1.515 57.586 56.100 -0.048 0.000 0.960 153 R CB -0.982 29.312 30.300 -0.010 0.000 0.856 153 R HN 0.358 nan 8.270 nan 0.000 0.436 154 A N 1.123 123.876 122.820 -0.113 0.000 2.015 154 A HA -0.124 4.196 4.320 0.000 0.000 0.219 154 A C 2.160 179.634 177.584 -0.184 0.000 1.163 154 A CA 1.710 53.675 52.037 -0.120 0.000 0.646 154 A CB -0.406 18.542 19.000 -0.086 0.000 0.806 154 A HN 0.438 nan 8.150 nan 0.000 0.448 155 S N -1.982 113.531 115.700 -0.313 0.000 2.561 155 S HA 0.356 4.826 4.470 0.000 0.000 0.225 155 S C 1.363 175.865 174.600 -0.162 0.000 0.977 155 S CA 1.153 59.172 58.200 -0.302 0.000 0.926 155 S CB -0.199 62.706 63.200 -0.491 0.000 0.769 155 S HN 1.865 nan 8.310 nan 0.000 0.533 156 G N 0.619 109.346 108.800 -0.121 0.000 2.179 156 G HA2 -0.181 3.780 3.960 0.000 0.000 0.220 156 G HA3 -0.181 3.780 3.960 0.000 0.000 0.220 156 G C -0.373 174.494 174.900 -0.055 0.000 0.990 156 G CA -0.000 45.056 45.100 -0.073 0.000 0.646 156 G HN 0.600 nan 8.290 nan 0.000 0.517 157 D N 1.457 121.821 120.400 -0.060 0.000 2.313 157 D HA 0.504 5.144 4.640 0.000 0.000 0.239 157 D C 1.663 177.953 176.300 -0.017 0.000 1.142 157 D CA 0.536 54.518 54.000 -0.029 0.000 0.847 157 D CB 1.016 41.806 40.800 -0.016 0.000 1.082 157 D HN 0.245 nan 8.370 nan 0.000 0.480 158 T N 0.197 114.744 114.554 -0.012 0.000 3.069 158 T HA 0.128 4.479 4.350 0.000 0.000 0.252 158 T C 1.337 176.038 174.700 0.001 0.000 1.053 158 T CA -0.053 62.044 62.100 -0.006 0.000 0.964 158 T CB 0.379 69.242 68.868 -0.009 0.000 1.005 158 T HN 0.165 nan 8.240 nan 0.000 0.532 159 V N 0.540 120.456 119.914 0.004 0.000 2.854 159 V HA 0.203 4.323 4.120 0.000 0.000 0.236 159 V C 1.233 177.337 176.094 0.016 0.000 1.157 159 V CA 0.219 62.522 62.300 0.006 0.000 1.187 159 V CB 0.102 31.925 31.823 -0.000 0.000 0.949 159 V HN 0.392 nan 8.190 nan 0.000 0.488 160 S N 2.402 118.118 115.700 0.027 0.000 2.568 160 S HA 0.395 4.865 4.470 0.000 0.000 0.282 160 S C 0.002 174.640 174.600 0.063 0.000 1.338 160 S CA -0.059 58.170 58.200 0.049 0.000 1.045 160 S CB 0.111 63.355 63.200 0.075 0.000 0.873 160 S HN 0.660 nan 8.310 nan 0.000 0.516 161 R N -0.157 120.385 120.500 0.070 0.000 2.566 161 R HA 0.618 4.959 4.340 0.000 0.000 0.271 161 R C -1.402 174.938 176.300 0.067 0.000 1.071 161 R CA -0.661 55.480 56.100 0.067 0.000 0.915 161 R CB 1.361 31.684 30.300 0.038 0.000 1.228 161 R HN 0.453 nan 8.270 nan 0.000 0.449 162 S N 0.598 116.344 115.700 0.077 0.000 2.451 162 S HA 0.331 4.801 4.470 0.000 0.000 0.301 162 S C -0.542 174.044 174.600 -0.024 0.000 1.116 162 S CA -0.505 57.717 58.200 0.036 0.000 1.093 162 S CB 1.119 64.421 63.200 0.169 0.000 1.017 162 S HN 0.753 nan 8.310 nan 0.000 0.482 163 D N 2.936 123.277 120.400 -0.098 0.000 2.318 163 D HA 0.191 4.831 4.640 0.000 0.000 0.294 163 D C 0.301 176.491 176.300 -0.182 0.000 1.091 163 D CA 0.097 54.031 54.000 -0.111 0.000 0.883 163 D CB 0.708 41.465 40.800 -0.072 0.000 1.545 163 D HN 0.443 nan 8.370 nan 0.000 0.513 164 R N 0.339 120.703 120.500 -0.227 0.000 2.919 164 R HA 0.626 4.966 4.340 0.000 0.000 0.260 164 R C -0.312 175.770 176.300 -0.363 0.000 1.067 164 R CA -0.674 55.279 56.100 -0.246 0.000 1.003 164 R CB 2.279 32.492 30.300 -0.146 0.000 1.192 164 R HN -0.164 nan 8.270 nan 0.000 0.488 165 L N 0.784 121.834 121.223 -0.289 0.000 2.448 165 L HA 0.326 4.666 4.340 0.000 0.000 0.258 165 L C 0.436 177.313 176.870 0.012 0.000 1.104 165 L CA -0.776 53.949 54.840 -0.193 0.000 0.800 165 L CB 0.588 42.567 42.059 -0.133 0.000 1.241 165 L HN 0.354 nan 8.230 nan 0.000 0.472 166 E N 1.620 121.915 120.200 0.158 0.000 2.366 166 E HA 0.138 4.488 4.350 0.000 0.000 0.266 166 E C -1.833 174.803 176.600 0.059 0.000 1.051 166 E CA -1.436 55.041 56.400 0.128 0.000 0.884 166 E CB 1.099 30.907 29.700 0.181 0.000 1.006 166 E HN 0.318 nan 8.360 nan 0.000 0.417 167 P HA 0.135 nan 4.420 nan 0.000 0.267 167 P C 0.317 177.626 177.300 0.016 0.000 1.289 167 P CA 0.220 63.333 63.100 0.023 0.000 0.866 167 P CB 0.573 32.261 31.700 -0.020 0.000 1.309 168 E N 0.863 121.063 120.200 0.000 0.000 2.209 168 E HA -0.154 4.196 4.350 0.000 0.000 0.196 168 E C 1.802 178.398 176.600 -0.007 0.000 0.993 168 E CA 1.072 57.467 56.400 -0.008 0.000 0.819 168 E CB -1.036 28.648 29.700 -0.027 0.000 0.745 168 E HN 0.296 nan 8.360 nan 0.000 0.477 169 L N -0.888 120.321 121.223 -0.024 0.000 2.353 169 L HA -0.057 4.283 4.340 0.000 0.000 0.220 169 L C 1.000 177.882 176.870 0.020 0.000 1.133 169 L CA 1.624 56.436 54.840 -0.046 0.000 0.798 169 L CB -0.551 41.412 42.059 -0.160 0.000 0.922 169 L HN -0.065 nan 8.230 nan 0.000 0.445 170 N N -0.591 118.142 118.700 0.055 0.000 2.515 170 N HA 0.014 4.754 4.740 0.000 0.000 0.185 170 N C 0.190 175.772 175.510 0.120 0.000 1.109 170 N CA 0.255 53.365 53.050 0.100 0.000 0.903 170 N CB 0.041 38.588 38.487 0.099 0.000 0.969 170 N HN 0.306 nan 8.380 nan 0.000 0.450 171 S N 0.490 116.250 115.700 0.100 0.000 2.565 171 S HA 0.278 4.748 4.470 0.000 0.000 0.276 171 S C -0.659 174.061 174.600 0.201 0.000 1.326 171 S CA -0.320 57.951 58.200 0.119 0.000 1.045 171 S CB 0.614 63.849 63.200 0.057 0.000 0.918 171 S HN 0.192 nan 8.310 nan 0.000 0.505 172 F N 1.294 121.257 119.950 0.021 0.000 2.588 172 F HA 0.701 5.228 4.527 0.000 0.000 0.310 172 F C -0.842 174.959 175.800 0.001 0.000 1.082 172 F CA -0.738 57.271 58.000 0.014 0.000 0.929 172 F CB 1.240 40.260 39.000 0.035 0.000 1.254 172 F HN 0.610 nan 8.300 nan 0.000 0.455 173 A N 4.454 126.699 122.820 -0.957 0.000 2.455 173 A HA 0.598 4.918 4.320 0.000 0.000 0.300 173 A C -1.368 175.617 177.584 -0.998 0.000 1.040 173 A CA -0.957 50.648 52.037 -0.721 0.000 0.697 173 A CB 1.346 20.138 19.000 -0.346 0.000 1.265 173 A HN 0.671 nan 8.150 nan 0.000 0.407 174 K N 1.030 121.052 120.400 -0.630 0.000 2.491 174 K HA 0.373 4.693 4.320 0.000 0.000 0.279 174 K C 1.324 177.749 176.600 -0.292 0.000 1.026 174 K CA 1.903 57.955 56.287 -0.393 0.000 1.070 174 K CB -0.132 32.277 32.500 -0.152 0.000 0.887 174 K HN 2.062 nan 8.250 nan 0.000 0.481 175 G N 2.985 111.646 108.800 -0.231 0.000 2.199 175 G HA2 -0.255 3.705 3.960 0.000 0.000 0.254 175 G HA3 -0.255 3.705 3.960 0.000 0.000 0.254 175 G C -0.328 174.478 174.900 -0.157 0.000 0.982 175 G CA 0.249 45.258 45.100 -0.152 0.000 0.632 175 G HN 0.725 nan 8.290 nan 0.000 0.529 176 D N 0.923 121.180 120.400 -0.238 0.000 2.373 176 D HA 0.518 5.158 4.640 0.000 0.000 0.227 176 D C -0.847 175.384 176.300 -0.116 0.000 1.091 176 D CA -1.994 51.901 54.000 -0.174 0.000 0.840 176 D CB 1.649 42.321 40.800 -0.213 0.000 1.060 176 D HN 0.147 nan 8.370 nan 0.000 0.502 177 P HA 0.089 nan 4.420 nan 0.000 0.249 177 P C 0.115 177.433 177.300 0.030 0.000 1.229 177 P CA -0.134 62.972 63.100 0.011 0.000 0.788 177 P CB 0.320 32.019 31.700 -0.002 0.000 1.072 178 R N 1.833 122.337 120.500 0.007 0.000 2.570 178 R HA 0.014 4.354 4.340 0.000 0.000 0.277 178 R C 0.291 176.615 176.300 0.041 0.000 1.039 178 R CA 0.252 56.356 56.100 0.007 0.000 1.065 178 R CB -0.387 29.901 30.300 -0.020 0.000 0.964 178 R HN 0.142 nan 8.270 nan 0.000 0.428 179 D N 0.444 120.856 120.400 0.019 0.000 2.772 179 D HA -0.162 4.478 4.640 0.000 0.000 0.233 179 D C -0.089 176.259 176.300 0.080 0.000 1.143 179 D CA 1.710 55.722 54.000 0.021 0.000 0.700 179 D CB -1.019 39.768 40.800 -0.021 0.000 1.076 179 D HN 0.734 nan 8.370 nan 0.000 0.430 180 T N -3.835 110.768 114.554 0.081 0.000 2.940 180 T HA 0.735 5.085 4.350 0.000 0.000 0.288 180 T C 0.128 174.843 174.700 0.026 0.000 1.045 180 T CA -0.426 61.718 62.100 0.073 0.000 1.018 180 T CB 3.445 72.382 68.868 0.114 0.000 1.151 180 T HN 0.056 nan 8.240 nan 0.000 0.529 181 T N -0.273 114.252 114.554 -0.049 0.000 2.681 181 T HA 0.736 5.086 4.350 0.000 0.000 0.296 181 T C -1.080 173.538 174.700 -0.136 0.000 1.157 181 T CA -0.193 61.858 62.100 -0.083 0.000 1.025 181 T CB 1.366 70.179 68.868 -0.092 0.000 1.441 181 T HN 1.252 nan 8.240 nan 0.000 0.504 182 T N -0.228 114.256 114.554 -0.117 0.000 2.924 182 T HA 0.620 4.970 4.350 0.000 0.000 0.291 182 T C -2.241 172.373 174.700 -0.143 0.000 1.045 182 T CA -1.770 60.280 62.100 -0.083 0.000 1.015 182 T CB 1.434 70.298 68.868 -0.006 0.000 1.103 182 T HN 0.285 nan 8.240 nan 0.000 0.496 183 P HA -0.042 nan 4.420 nan 0.000 0.215 183 P C 1.637 178.933 177.300 -0.006 0.000 1.153 183 P CA 1.647 64.723 63.100 -0.040 0.000 0.853 183 P CB -0.237 31.438 31.700 -0.043 0.000 0.788 184 A N -0.213 122.601 122.820 -0.010 0.000 1.898 184 A HA -0.066 4.254 4.320 0.000 0.000 0.216 184 A C 2.316 179.897 177.584 -0.005 0.000 1.181 184 A CA 2.009 54.043 52.037 -0.005 0.000 0.620 184 A CB -1.572 17.427 19.000 -0.002 0.000 0.819 184 A HN 0.188 nan 8.150 nan 0.000 0.442 185 A N -0.977 121.838 122.820 -0.009 0.000 1.873 185 A HA -0.090 4.230 4.320 0.000 0.000 0.215 185 A C 2.176 179.766 177.584 0.010 0.000 1.186 185 A CA 2.212 54.247 52.037 -0.004 0.000 0.616 185 A CB -0.484 18.512 19.000 -0.007 0.000 0.823 185 A HN 0.540 nan 8.150 nan 0.000 0.442 186 M N 0.293 119.904 119.600 0.019 0.000 2.175 186 M HA 0.033 4.513 4.480 0.000 0.000 0.264 186 M C 2.082 178.411 176.300 0.048 0.000 1.063 186 M CA 1.519 56.855 55.300 0.060 0.000 1.119 186 M CB -0.688 31.987 32.600 0.125 0.000 1.377 186 M HN 0.368 nan 8.290 nan 0.000 0.415 187 A N -0.204 122.634 122.820 0.029 0.000 1.877 187 A HA 0.039 4.359 4.320 0.000 0.000 0.216 187 A C 2.385 179.963 177.584 -0.011 0.000 1.186 187 A CA 2.096 54.135 52.037 0.003 0.000 0.620 187 A CB -1.462 17.533 19.000 -0.008 0.000 0.822 187 A HN 0.627 nan 8.150 nan 0.000 0.443 188 A N -1.225 121.589 122.820 -0.010 0.000 1.902 188 A HA -0.082 4.238 4.320 0.000 0.000 0.217 188 A C 2.301 179.879 177.584 -0.011 0.000 1.181 188 A CA 2.292 54.317 52.037 -0.019 0.000 0.623 188 A CB -1.215 17.774 19.000 -0.019 0.000 0.818 188 A HN 0.425 nan 8.150 nan 0.000 0.443 189 T N -0.061 114.496 114.554 0.006 0.000 2.777 189 T HA -0.083 4.267 4.350 0.000 0.000 0.266 189 T C 1.776 176.499 174.700 0.037 0.000 1.040 189 T CA 1.377 63.490 62.100 0.021 0.000 1.141 189 T CB -0.281 68.613 68.868 0.044 0.000 0.868 189 T HN 0.216 nan 8.240 nan 0.000 0.444 190 L N 1.324 122.567 121.223 0.032 0.000 2.046 190 L HA -0.051 4.289 4.340 0.000 0.000 0.208 190 L C 2.599 179.471 176.870 0.002 0.000 1.077 190 L CA 1.701 56.557 54.840 0.027 0.000 0.747 190 L CB -0.895 41.166 42.059 0.004 0.000 0.896 190 L HN 0.302 nan 8.230 nan 0.000 0.432 191 Q N -0.802 118.985 119.800 -0.023 0.000 2.061 191 Q HA -0.236 4.104 4.340 0.000 0.000 0.204 191 Q C 2.329 178.323 176.000 -0.010 0.000 0.984 191 Q CA 1.822 57.602 55.803 -0.038 0.000 0.846 191 Q CB -0.066 28.637 28.738 -0.058 0.000 0.902 191 Q HN 0.426 nan 8.270 nan 0.000 0.421 192 R N -0.597 119.901 120.500 -0.004 0.000 2.092 192 R HA -0.086 4.255 4.340 0.000 0.000 0.231 192 R C 2.259 178.579 176.300 0.032 0.000 1.119 192 R CA 1.398 57.499 56.100 0.002 0.000 0.970 192 R CB -0.010 30.280 30.300 -0.018 0.000 0.864 192 R HN 0.197 nan 8.270 nan 0.000 0.440 193 V N -0.140 119.810 119.914 0.061 0.000 2.500 193 V HA -0.099 4.021 4.120 0.000 0.000 0.243 193 V C 2.114 178.273 176.094 0.109 0.000 1.039 193 V CA 1.086 63.457 62.300 0.117 0.000 1.053 193 V CB 0.199 32.136 31.823 0.190 0.000 0.695 193 V HN 0.061 nan 8.190 nan 0.000 0.463 194 V N -0.407 119.563 119.914 0.093 0.000 2.535 194 V HA 0.004 4.124 4.120 0.000 0.000 0.246 194 V C 1.848 178.018 176.094 0.127 0.000 1.045 194 V CA 1.473 63.843 62.300 0.117 0.000 1.058 194 V CB -0.182 31.713 31.823 0.120 0.000 0.689 194 V HN 0.414 nan 8.190 nan 0.000 0.461 195 L N -1.044 120.229 121.223 0.083 0.000 2.701 195 L HA 0.438 4.779 4.340 0.000 0.000 0.238 195 L C 1.446 178.350 176.870 0.056 0.000 1.106 195 L CA 0.482 55.374 54.840 0.086 0.000 0.898 195 L CB 0.017 42.097 42.059 0.035 0.000 1.188 195 L HN 0.383 nan 8.230 nan 0.000 0.508 196 G N 0.035 108.860 108.800 0.041 0.000 2.849 196 G HA2 0.248 4.208 3.960 0.000 0.000 0.174 196 G HA3 0.248 4.208 3.960 0.000 0.000 0.174 196 G C 0.119 175.037 174.900 0.031 0.000 1.370 196 G CA -0.205 44.910 45.100 0.026 0.000 1.040 196 G HN 0.192 nan 8.290 nan 0.000 0.582 197 E N -0.683 119.529 120.200 0.021 0.000 2.558 197 E HA 0.195 4.545 4.350 0.000 0.000 0.205 197 E C 1.901 178.518 176.600 0.028 0.000 1.006 197 E CA -0.256 56.158 56.400 0.022 0.000 0.961 197 E CB 1.136 30.843 29.700 0.012 0.000 1.044 197 E HN 0.132 nan 8.360 nan 0.000 0.465 198 V N 1.017 120.951 119.914 0.034 0.000 2.343 198 V HA -0.165 3.955 4.120 0.000 0.000 0.247 198 V C 1.135 177.287 176.094 0.098 0.000 1.051 198 V CA 1.388 63.715 62.300 0.044 0.000 1.036 198 V CB -0.272 31.572 31.823 0.034 0.000 0.654 198 V HN 0.278 nan 8.190 nan 0.000 0.451 199 L N -0.770 120.517 121.223 0.106 0.000 2.358 199 L HA 0.396 4.736 4.340 0.000 0.000 0.268 199 L C 0.157 177.059 176.870 0.052 0.000 1.032 199 L CA -0.612 54.286 54.840 0.097 0.000 0.805 199 L CB 1.020 43.135 42.059 0.092 0.000 1.253 199 L HN 0.136 nan 8.230 nan 0.000 0.452 200 Q N 1.003 120.825 119.800 0.037 0.000 2.417 200 Q HA 0.091 4.431 4.340 0.000 0.000 0.241 200 Q C -1.644 174.358 176.000 0.004 0.000 1.008 200 Q CA -1.470 54.343 55.803 0.017 0.000 0.901 200 Q CB 0.685 29.430 28.738 0.011 0.000 1.259 200 Q HN 0.298 nan 8.270 nan 0.000 0.489 201 P HA -0.258 nan 4.420 nan 0.000 0.216 201 P C 0.633 177.912 177.300 -0.035 0.000 1.153 201 P CA 1.903 64.995 63.100 -0.012 0.000 0.858 201 P CB 0.106 31.799 31.700 -0.011 0.000 0.789 202 A N -0.969 121.827 122.820 -0.041 0.000 1.933 202 A HA -0.155 4.165 4.320 0.000 0.000 0.218 202 A C 2.322 179.847 177.584 -0.098 0.000 1.175 202 A CA 2.077 54.073 52.037 -0.067 0.000 0.628 202 A CB -1.417 17.550 19.000 -0.055 0.000 0.814 202 A HN 0.134 nan 8.150 nan 0.000 0.444 203 S N -0.139 115.517 115.700 -0.072 0.000 2.355 203 S HA -0.170 4.300 4.470 0.000 0.000 0.222 203 S C 2.104 176.641 174.600 -0.106 0.000 1.031 203 S CA 1.444 59.589 58.200 -0.090 0.000 0.993 203 S CB -0.384 62.797 63.200 -0.032 0.000 0.859 203 S HN 0.842 nan 8.310 nan 0.000 0.453 204 R N 1.503 121.972 120.500 -0.051 0.000 2.115 204 R HA -0.002 4.338 4.340 0.000 0.000 0.230 204 R C 2.019 178.279 176.300 -0.067 0.000 1.111 204 R CA 1.378 57.462 56.100 -0.026 0.000 0.976 204 R CB -0.448 29.868 30.300 0.027 0.000 0.870 204 R HN 0.388 nan 8.270 nan 0.000 0.445 205 Q N 0.497 120.236 119.800 -0.102 0.000 2.119 205 Q HA -0.196 4.144 4.340 0.000 0.000 0.201 205 Q C 2.117 177.962 176.000 -0.258 0.000 0.972 205 Q CA 1.683 57.400 55.803 -0.145 0.000 0.847 205 Q CB 0.004 28.662 28.738 -0.133 0.000 0.903 205 Q HN 0.365 nan 8.270 nan 0.000 0.433 206 Q N 0.844 120.432 119.800 -0.353 0.000 2.119 206 Q HA -0.169 4.171 4.340 0.000 0.000 0.201 206 Q C 1.819 177.271 176.000 -0.914 0.000 0.972 206 Q CA 1.086 56.488 55.803 -0.669 0.000 0.847 206 Q CB -0.216 28.084 28.738 -0.731 0.000 0.903 206 Q HN 0.329 nan 8.270 nan 0.000 0.433 207 L N 0.070 120.969 121.223 -0.540 0.000 2.056 207 L HA 0.050 4.390 4.340 0.000 0.000 0.207 207 L C 2.093 178.931 176.870 -0.052 0.000 1.078 207 L CA 2.163 56.862 54.840 -0.236 0.000 0.749 207 L CB -1.126 40.916 42.059 -0.029 0.000 0.901 207 L HN 0.243 nan 8.230 nan 0.000 0.433 208 A N -0.727 122.066 122.820 -0.046 0.000 1.908 208 A HA -0.228 4.092 4.320 0.000 0.000 0.218 208 A C 1.985 179.550 177.584 -0.033 0.000 1.181 208 A CA 1.940 54.014 52.037 0.062 0.000 0.627 208 A CB -0.856 18.152 19.000 0.013 0.000 0.818 208 A HN 0.529 nan 8.150 nan 0.000 0.445 209 D N -1.139 119.157 120.400 -0.173 0.000 2.144 209 D HA -0.149 4.491 4.640 0.000 0.000 0.199 209 D C 1.726 178.041 176.300 0.025 0.000 0.984 209 D CA 0.880 54.793 54.000 -0.145 0.000 0.834 209 D CB -0.313 40.347 40.800 -0.234 0.000 0.955 209 D HN 0.657 nan 8.370 nan 0.000 0.465 210 W N 1.151 122.444 121.300 -0.012 0.000 2.358 210 W HA -0.015 4.645 4.660 0.000 0.000 0.303 210 W C 2.318 178.842 176.519 0.008 0.000 1.208 210 W CA 0.251 57.590 57.345 -0.010 0.000 1.274 210 W CB -1.208 28.238 29.460 -0.022 0.000 1.138 210 W HN 0.057 nan 8.180 nan 0.000 0.515 211 L N -0.311 121.071 121.223 0.265 0.000 2.042 211 L HA -0.235 4.105 4.340 0.000 0.000 0.210 211 L C 2.310 179.283 176.870 0.172 0.000 1.076 211 L CA 1.260 56.218 54.840 0.198 0.000 0.749 211 L CB -0.950 41.242 42.059 0.223 0.000 0.893 211 L HN -0.134 nan 8.230 nan 0.000 0.432 212 I N -0.215 120.448 120.570 0.156 0.000 2.361 212 I HA -0.261 3.909 4.170 0.000 0.000 0.251 212 I C 1.327 177.499 176.117 0.091 0.000 1.133 212 I CA 1.071 62.440 61.300 0.116 0.000 1.413 212 I CB -0.244 37.765 38.000 0.015 0.000 1.073 212 I HN 0.227 nan 8.210 nan 0.000 0.424 213 D N 0.550 121.011 120.400 0.101 0.000 2.328 213 D HA -0.015 4.625 4.640 0.000 0.000 0.226 213 D C 0.454 176.797 176.300 0.071 0.000 1.066 213 D CA 0.138 54.190 54.000 0.087 0.000 0.861 213 D CB -0.624 40.245 40.800 0.115 0.000 0.912 213 D HN 0.186 nan 8.370 nan 0.000 0.521 214 N N 1.186 119.929 118.700 0.073 0.000 2.412 214 N HA -0.092 4.648 4.740 0.000 0.000 0.254 214 N C 0.591 176.118 175.510 0.028 0.000 1.232 214 N CA 0.645 53.721 53.050 0.044 0.000 0.880 214 N CB 0.599 39.111 38.487 0.042 0.000 1.076 214 N HN 0.014 nan 8.380 nan 0.000 0.458 215 E N 0.363 120.570 120.200 0.012 0.000 2.498 215 E HA 0.010 4.360 4.350 0.000 0.000 0.203 215 E C 0.534 177.135 176.600 0.002 0.000 1.013 215 E CA 0.315 56.719 56.400 0.007 0.000 0.927 215 E CB 0.330 30.031 29.700 0.001 0.000 1.012 215 E HN 0.811 nan 8.360 nan 0.000 0.482 216 T N -2.953 111.600 114.554 -0.001 0.000 3.086 216 T HA 0.114 4.464 4.350 0.000 0.000 0.250 216 T C 1.463 176.161 174.700 -0.004 0.000 1.074 216 T CA 0.249 62.347 62.100 -0.003 0.000 0.988 216 T CB 0.631 69.496 68.868 -0.004 0.000 0.988 216 T HN 0.081 nan 8.240 nan 0.000 0.530 217 G N 0.517 109.314 108.800 -0.005 0.000 3.690 217 G HA2 0.225 4.185 3.960 0.000 0.000 0.283 217 G HA3 0.225 4.185 3.960 0.000 0.000 0.283 217 G C 0.508 175.401 174.900 -0.012 0.000 1.057 217 G CA -0.298 44.793 45.100 -0.015 0.000 0.821 217 G HN 0.273 nan 8.290 nan 0.000 0.526 218 D N 1.204 121.602 120.400 -0.003 0.000 2.264 218 D HA 0.000 4.640 4.640 0.000 0.000 0.208 218 D C 2.336 178.632 176.300 -0.006 0.000 0.966 218 D CA 1.003 55.004 54.000 0.002 0.000 0.864 218 D CB 0.297 41.101 40.800 0.007 0.000 0.933 218 D HN 0.358 nan 8.370 nan 0.000 0.499 219 A N -0.797 122.014 122.820 -0.015 0.000 2.348 219 A HA 0.194 4.514 4.320 0.000 0.000 0.224 219 A C 1.453 179.013 177.584 -0.041 0.000 1.227 219 A CA -0.185 51.839 52.037 -0.022 0.000 0.885 219 A CB 0.043 19.030 19.000 -0.020 0.000 0.933 219 A HN 0.203 nan 8.150 nan 0.000 0.506 220 C N -1.797 117.474 119.300 -0.048 0.000 2.057 220 C HA 0.341 4.801 4.460 0.000 0.000 0.076 220 C C 2.237 177.191 174.990 -0.061 0.000 2.621 220 C CA -0.075 58.901 59.018 -0.070 0.000 1.872 220 C CB -0.904 26.781 27.740 -0.091 0.000 2.708 220 C HN 0.526 nan 8.230 nan 0.000 0.295 221 L N 0.668 121.845 121.223 -0.076 0.000 2.043 221 L HA -0.194 4.146 4.340 0.000 0.000 0.212 221 L C 2.757 179.601 176.870 -0.043 0.000 1.075 221 L CA 1.676 56.473 54.840 -0.072 0.000 0.752 221 L CB -0.729 41.270 42.059 -0.099 0.000 0.891 221 L HN 0.520 nan 8.230 nan 0.000 0.432 222 R N -0.178 120.307 120.500 -0.025 0.000 2.127 222 R HA -0.157 4.183 4.340 0.000 0.000 0.238 222 R C 2.376 178.684 176.300 0.013 0.000 1.134 222 R CA 1.260 57.364 56.100 0.007 0.000 0.975 222 R CB -0.463 29.848 30.300 0.018 0.000 0.865 222 R HN 0.387 nan 8.270 nan 0.000 0.447 223 A N 0.137 122.957 122.820 -0.001 0.000 2.067 223 A HA -0.042 4.279 4.320 0.000 0.000 0.219 223 A C 2.082 179.669 177.584 0.006 0.000 1.158 223 A CA 1.594 53.632 52.037 0.002 0.000 0.661 223 A CB -0.404 18.591 19.000 -0.008 0.000 0.801 223 A HN 0.463 nan 8.150 nan 0.000 0.452 224 G N -1.369 107.431 108.800 0.000 0.000 2.986 224 G HA2 0.405 4.365 3.960 0.000 0.000 0.213 224 G HA3 0.405 4.365 3.960 0.000 0.000 0.213 224 G C 0.380 175.294 174.900 0.023 0.000 1.156 224 G CA -0.231 44.871 45.100 0.004 0.000 0.763 224 G HN 0.344 nan 8.290 nan 0.000 0.547 225 L N 1.299 122.546 121.223 0.040 0.000 2.325 225 L HA 0.578 4.919 4.340 0.000 0.000 0.279 225 L C 1.110 178.081 176.870 0.170 0.000 1.054 225 L CA -0.932 53.971 54.840 0.105 0.000 0.804 225 L CB 1.709 43.811 42.059 0.072 0.000 1.200 225 L HN 0.096 nan 8.230 nan 0.000 0.436 226 G N 1.079 110.024 108.800 0.241 0.000 2.599 226 G HA2 0.119 4.079 3.960 0.000 0.000 0.264 226 G HA3 0.119 4.079 3.960 0.000 0.000 0.264 226 G C 0.626 175.596 174.900 0.115 0.000 1.200 226 G CA -0.505 44.678 45.100 0.138 0.000 0.896 226 G HN 0.588 nan 8.290 nan 0.000 0.536 227 K N 0.058 120.474 120.400 0.026 0.000 2.442 227 K HA -0.104 4.216 4.320 0.000 0.000 0.198 227 K C 2.393 178.954 176.600 -0.064 0.000 1.044 227 K CA 0.670 56.961 56.287 0.005 0.000 0.948 227 K CB -0.071 32.421 32.500 -0.013 0.000 0.762 227 K HN 0.738 nan 8.250 nan 0.000 0.472 228 R N -0.886 119.484 120.500 -0.217 0.000 2.316 228 R HA -0.054 4.286 4.340 0.000 0.000 0.202 228 R C -0.105 175.902 176.300 -0.489 0.000 1.029 228 R CA 0.276 56.125 56.100 -0.419 0.000 1.018 228 R CB -0.199 29.709 30.300 -0.655 0.000 0.888 228 R HN 0.019 nan 8.270 nan 0.000 0.471 229 W N 1.530 122.854 121.300 0.041 0.000 2.529 229 W HA 0.433 5.093 4.660 0.000 0.000 0.321 229 W C 0.029 176.613 176.519 0.107 0.000 1.047 229 W CA -1.388 56.004 57.345 0.079 0.000 1.216 229 W CB 1.143 30.633 29.460 0.049 0.000 1.357 229 W HN -0.183 nan 8.180 nan 0.000 0.489 230 R N 2.601 123.348 120.500 0.412 0.000 2.296 230 R HA 0.364 4.704 4.340 0.000 0.000 0.323 230 R C -1.008 175.580 176.300 0.480 0.000 1.067 230 R CA -0.152 56.162 56.100 0.356 0.000 0.946 230 R CB 0.479 30.941 30.300 0.271 0.000 0.991 230 R HN 0.403 nan 8.270 nan 0.000 0.448 231 V N 3.839 123.958 119.914 0.341 0.000 2.417 231 V HA 0.454 4.574 4.120 0.000 0.000 0.291 231 V C 0.590 176.868 176.094 0.306 0.000 1.024 231 V CA -0.767 61.707 62.300 0.289 0.000 0.861 231 V CB 1.723 33.636 31.823 0.151 0.000 0.985 231 V HN 0.913 nan 8.190 nan 0.000 0.436 232 G N 3.615 112.661 108.800 0.411 0.000 2.379 232 G HA2 0.707 4.667 3.960 0.000 0.000 0.327 232 G HA3 0.707 4.667 3.960 0.000 0.000 0.327 232 G C -1.134 173.851 174.900 0.142 0.000 1.145 232 G CA -0.282 45.004 45.100 0.310 0.000 0.905 232 G HN 0.769 nan 8.290 nan 0.000 0.466 233 D N 0.063 120.519 120.400 0.093 0.000 2.596 233 D HA 0.577 5.217 4.640 0.000 0.000 0.262 233 D C -1.312 174.998 176.300 0.018 0.000 1.210 233 D CA -0.890 53.126 54.000 0.027 0.000 0.873 233 D CB 2.556 43.351 40.800 -0.008 0.000 1.408 233 D HN 0.302 nan 8.370 nan 0.000 0.441 234 K N 0.393 120.783 120.400 -0.017 0.000 2.507 234 K HA 0.419 4.739 4.320 0.000 0.000 0.251 234 K C -0.754 175.813 176.600 -0.056 0.000 0.943 234 K CA -0.342 55.930 56.287 -0.025 0.000 0.794 234 K CB 1.582 34.070 32.500 -0.021 0.000 1.188 234 K HN 0.612 nan 8.250 nan 0.000 0.428 235 T N -0.209 114.317 114.554 -0.047 0.000 2.862 235 T HA 0.871 5.221 4.350 0.000 0.000 0.276 235 T C 0.270 174.953 174.700 -0.028 0.000 0.974 235 T CA -0.591 61.472 62.100 -0.062 0.000 0.966 235 T CB 1.528 70.372 68.868 -0.041 0.000 1.072 235 T HN 0.629 nan 8.240 nan 0.000 0.538 236 G N -0.323 108.461 108.800 -0.026 0.000 2.755 236 G HA2 0.576 4.536 3.960 0.000 0.000 0.297 236 G HA3 0.576 4.536 3.960 0.000 0.000 0.297 236 G C -1.016 173.921 174.900 0.060 0.000 1.441 236 G CA -0.395 44.735 45.100 0.051 0.000 0.964 236 G HN 1.349 nan 8.290 nan 0.000 0.540 237 S N -0.033 115.746 115.700 0.132 0.000 2.588 237 S HA 0.770 5.240 4.470 0.000 0.000 0.269 237 S C -0.708 174.012 174.600 0.200 0.000 1.157 237 S CA -0.756 57.541 58.200 0.162 0.000 0.824 237 S CB 1.794 65.135 63.200 0.235 0.000 1.126 237 S HN 1.294 nan 8.310 nan 0.000 0.464 241 E N 1.441 121.713 120.200 0.120 0.000 2.275 241 E HA 0.171 4.521 4.350 0.000 0.000 0.239 241 E C 0.901 177.576 176.600 0.126 0.000 0.897 241 E CA 1.291 57.759 56.400 0.113 0.000 1.044 241 E CB -0.022 29.750 29.700 0.119 0.000 1.416 241 E HN 0.348 nan 8.360 nan 0.000 0.513 242 D N -0.822 119.655 120.400 0.128 0.000 2.538 242 D HA 0.256 4.896 4.640 0.000 0.000 0.241 242 D C -0.349 176.009 176.300 0.097 0.000 1.297 242 D CA -0.231 53.837 54.000 0.114 0.000 0.804 242 D CB 0.071 40.933 40.800 0.104 0.000 1.122 242 D HN 0.186 nan 8.370 nan 0.000 0.519 243 A N 0.627 123.509 122.820 0.102 0.000 2.290 243 A HA 0.781 5.101 4.320 0.000 0.000 0.310 243 A C -0.268 177.343 177.584 0.044 0.000 1.202 243 A CA -0.667 51.414 52.037 0.074 0.000 0.837 243 A CB 0.704 19.749 19.000 0.075 0.000 1.139 243 A HN 0.145 nan 8.150 nan 0.000 0.509 244 R N 2.366 122.853 120.500 -0.022 0.000 2.533 244 R HA 0.467 4.807 4.340 0.000 0.000 0.288 244 R C -1.548 174.661 176.300 -0.152 0.000 1.039 244 R CA -0.356 55.684 56.100 -0.099 0.000 0.909 244 R CB 1.127 31.307 30.300 -0.200 0.000 1.195 244 R HN 0.857 nan 8.270 nan 0.000 0.438 245 N N 1.884 120.468 118.700 -0.192 0.000 2.321 245 N HA 0.397 5.137 4.740 0.000 0.000 0.290 245 N C -1.839 173.465 175.510 -0.344 0.000 1.212 245 N CA -0.719 52.101 53.050 -0.382 0.000 0.767 245 N CB 2.100 40.268 38.487 -0.532 0.000 1.494 245 N HN 0.534 nan 8.380 nan 0.000 0.479 246 D N 0.559 120.697 120.400 -0.436 0.000 2.931 246 D HA 0.410 5.050 4.640 0.000 0.000 0.215 246 D C -1.124 174.989 176.300 -0.312 0.000 1.297 246 D CA -0.462 53.366 54.000 -0.288 0.000 0.892 246 D CB 1.224 41.901 40.800 -0.204 0.000 1.642 246 D HN 0.507 nan 8.370 nan 0.000 0.560 247 I N 0.022 120.463 120.570 -0.215 0.000 2.530 247 I HA 0.998 5.168 4.170 0.000 0.000 0.297 247 I C -0.913 175.143 176.117 -0.102 0.000 1.011 247 I CA -0.864 60.343 61.300 -0.154 0.000 1.107 247 I CB 2.056 40.005 38.000 -0.085 0.000 1.285 247 I HN 0.410 nan 8.210 nan 0.000 0.436 248 A N 4.750 127.505 122.820 -0.109 0.000 2.572 248 A HA 0.806 5.126 4.320 0.000 0.000 0.295 248 A C -1.410 176.075 177.584 -0.166 0.000 1.072 248 A CA -0.626 51.346 52.037 -0.109 0.000 0.691 248 A CB 2.027 20.955 19.000 -0.120 0.000 1.291 248 A HN 0.562 nan 8.150 nan 0.000 0.404 249 V N 1.864 121.644 119.914 -0.223 0.000 2.448 249 V HA 0.477 4.597 4.120 0.000 0.000 0.295 249 V C -0.612 175.166 176.094 -0.527 0.000 1.025 249 V CA -0.317 61.689 62.300 -0.491 0.000 0.859 249 V CB 1.328 32.678 31.823 -0.788 0.000 0.988 249 V HN 0.684 nan 8.190 nan 0.000 0.431 250 L N 4.351 125.283 121.223 -0.485 0.000 2.298 250 L HA 0.509 4.850 4.340 0.000 0.000 0.284 250 L C -0.791 176.050 176.870 -0.050 0.000 1.013 250 L CA -0.364 54.322 54.840 -0.256 0.000 0.824 250 L CB 1.322 43.005 42.059 -0.626 0.000 1.221 250 L HN 0.533 nan 8.230 nan 0.000 0.418 251 W N 4.190 125.671 121.300 0.301 0.000 2.433 251 W HA 0.341 5.001 4.660 0.000 0.000 0.315 251 W C -2.250 174.534 176.519 0.442 0.000 1.087 251 W CA -1.983 55.556 57.345 0.324 0.000 1.205 251 W CB 1.944 31.513 29.460 0.181 0.000 1.288 251 W HN 0.173 nan 8.180 nan 0.000 0.504 252 P HA 0.026 nan 4.420 nan 0.000 0.276 252 P C 0.825 178.214 177.300 0.148 0.000 1.243 252 P CA 0.059 63.296 63.100 0.229 0.000 0.768 252 P CB 1.264 33.042 31.700 0.131 0.000 0.856 253 V N 3.606 123.545 119.914 0.042 0.000 2.392 253 V HA -0.271 3.849 4.120 0.000 0.000 0.249 253 V C 2.399 178.497 176.094 0.006 0.000 1.059 253 V CA 2.726 65.045 62.300 0.032 0.000 1.051 253 V CB -1.581 30.235 31.823 -0.011 0.000 0.658 253 V HN 0.618 nan 8.190 nan 0.000 0.455 254 A N -0.857 121.943 122.820 -0.033 0.000 2.168 254 A HA 0.423 4.743 4.320 0.000 0.000 0.215 254 A C 1.285 178.876 177.584 0.011 0.000 1.152 254 A CA 1.171 53.193 52.037 -0.024 0.000 0.716 254 A CB -0.575 18.392 19.000 -0.054 0.000 0.794 254 A HN 1.310 nan 8.150 nan 0.000 0.465 255 G N -3.496 105.332 108.800 0.047 0.000 2.576 255 G HA2 0.539 4.499 3.960 0.000 0.000 0.686 255 G HA3 0.539 4.499 3.960 0.000 0.000 0.686 255 G C 0.236 175.196 174.900 0.100 0.000 1.242 255 G CA -0.181 44.965 45.100 0.076 0.000 0.819 255 G HN 2.364 nan 8.290 nan 0.000 0.655 256 G N -0.945 107.929 108.800 0.124 0.000 2.316 256 G HA2 0.604 4.564 3.960 0.000 0.000 0.349 256 G HA3 0.604 4.564 3.960 0.000 0.000 0.349 256 G C 0.108 175.108 174.900 0.166 0.000 1.274 256 G CA 0.841 46.021 45.100 0.134 0.000 1.018 256 G HN 2.625 nan 8.290 nan 0.000 0.486 257 A N 0.907 123.816 122.820 0.148 0.000 2.363 257 A HA 0.815 5.135 4.320 0.000 0.000 0.270 257 A C -1.848 175.819 177.584 0.138 0.000 1.121 257 A CA -0.838 51.250 52.037 0.085 0.000 0.800 257 A CB 0.206 19.190 19.000 -0.027 0.000 1.052 257 A HN 0.563 nan 8.150 nan 0.000 0.493 258 P HA 0.315 nan 4.420 nan 0.000 0.274 258 P C -1.038 176.198 177.300 -0.107 0.000 1.246 258 P CA -0.156 62.942 63.100 -0.003 0.000 0.795 258 P CB 0.419 31.925 31.700 -0.323 0.000 1.006 259 W N -0.366 120.785 121.300 -0.248 0.000 2.781 259 W HA 0.543 5.203 4.660 0.000 0.000 0.345 259 W C -1.020 175.301 176.519 -0.330 0.000 1.085 259 W CA -0.352 56.837 57.345 -0.261 0.000 1.198 259 W CB 1.187 30.449 29.460 -0.329 0.000 1.423 259 W HN -0.030 nan 8.180 nan 0.000 0.532 260 V N 3.580 123.475 119.914 -0.030 0.000 2.555 260 V HA 0.578 4.699 4.120 0.000 0.000 0.302 260 V C -1.217 174.845 176.094 -0.054 0.000 1.038 260 V CA -1.068 61.173 62.300 -0.099 0.000 0.887 260 V CB 1.558 33.320 31.823 -0.103 0.000 0.991 260 V HN 0.312 nan 8.190 nan 0.000 0.434 261 L N 5.006 126.167 121.223 -0.102 0.000 2.441 261 L HA 0.761 5.101 4.340 0.000 0.000 0.270 261 L C -0.089 176.711 176.870 -0.117 0.000 0.973 261 L CA 0.063 54.840 54.840 -0.104 0.000 0.842 261 L CB 2.039 44.006 42.059 -0.152 0.000 1.239 261 L HN 0.844 nan 8.230 nan 0.000 0.406 262 T N 2.220 116.713 114.554 -0.101 0.000 2.823 262 T HA 0.953 5.303 4.350 0.000 0.000 0.279 262 T C -0.352 174.241 174.700 -0.179 0.000 0.998 262 T CA -0.316 61.724 62.100 -0.101 0.000 0.994 262 T CB 1.791 70.691 68.868 0.054 0.000 0.960 262 T HN 1.012 nan 8.240 nan 0.000 0.448 263 A N 2.637 125.260 122.820 -0.328 0.000 2.375 263 A HA 0.694 5.014 4.320 0.000 0.000 0.295 263 A C -1.667 175.550 177.584 -0.612 0.000 1.066 263 A CA -0.867 50.946 52.037 -0.374 0.000 0.722 263 A CB 0.891 19.703 19.000 -0.313 0.000 1.206 263 A HN 0.834 nan 8.150 nan 0.000 0.435 264 Y N 1.448 121.451 120.300 -0.495 0.000 2.350 264 Y HA 0.636 5.186 4.550 0.000 0.000 0.338 264 Y C -0.402 175.151 175.900 -0.578 0.000 0.961 264 Y CA -0.678 57.057 58.100 -0.609 0.000 1.100 264 Y CB 2.317 40.145 38.460 -1.053 0.000 1.179 264 Y HN 0.679 nan 8.280 nan 0.000 0.454 265 L N 3.790 124.922 121.223 -0.152 0.000 2.410 265 L HA 0.552 4.893 4.340 0.000 0.000 0.270 265 L C -1.355 175.578 176.870 0.105 0.000 0.983 265 L CA -0.495 54.337 54.840 -0.013 0.000 0.822 265 L CB 2.010 44.033 42.059 -0.060 0.000 1.285 265 L HN 0.608 nan 8.230 nan 0.000 0.409 266 Q N 4.151 124.065 119.800 0.190 0.000 2.333 266 Q HA 0.818 5.158 4.340 0.000 0.000 0.265 266 Q C -0.998 175.065 176.000 0.104 0.000 0.989 266 Q CA -0.611 55.272 55.803 0.135 0.000 0.842 266 Q CB 2.105 30.924 28.738 0.134 0.000 1.262 266 Q HN 0.793 nan 8.270 nan 0.000 0.451 267 A N 1.762 124.628 122.820 0.076 0.000 3.005 267 A HA 0.475 4.795 4.320 0.000 0.000 0.308 267 A C 0.533 178.154 177.584 0.061 0.000 1.173 267 A CA -0.425 51.650 52.037 0.063 0.000 0.796 267 A CB 0.238 19.263 19.000 0.041 0.000 1.325 267 A HN 0.841 nan 8.150 nan 0.000 0.467 268 G N 0.246 109.087 108.800 0.069 0.000 2.985 268 G HA2 0.293 4.253 3.960 0.000 0.000 0.209 268 G HA3 0.293 4.253 3.960 0.000 0.000 0.209 268 G C 1.066 176.001 174.900 0.059 0.000 1.165 268 G CA 1.148 46.290 45.100 0.070 0.000 0.776 268 G HN 1.137 nan 8.290 nan 0.000 0.541 269 A N 0.267 123.118 122.820 0.051 0.000 2.178 269 A HA 0.499 4.819 4.320 0.000 0.000 0.211 269 A C 1.176 178.785 177.584 0.041 0.000 1.157 269 A CA 0.174 52.237 52.037 0.043 0.000 0.780 269 A CB -0.231 18.792 19.000 0.039 0.000 0.828 269 A HN 0.540 nan 8.150 nan 0.000 0.476 270 I N -2.784 117.812 120.570 0.042 0.000 2.982 270 I HA 0.636 4.806 4.170 0.000 0.000 0.312 270 I C 0.313 176.460 176.117 0.051 0.000 1.041 270 I CA -0.786 60.537 61.300 0.037 0.000 1.053 270 I CB 1.831 39.845 38.000 0.025 0.000 1.248 270 I HN 0.057 nan 8.210 nan 0.000 0.471 271 S N 1.444 117.175 115.700 0.053 0.000 2.645 271 S HA 0.155 4.625 4.470 0.000 0.000 0.266 271 S C 0.799 175.463 174.600 0.107 0.000 1.258 271 S CA -0.291 57.961 58.200 0.087 0.000 0.990 271 S CB 0.685 63.934 63.200 0.082 0.000 0.967 271 S HN 0.786 nan 8.310 nan 0.000 0.556 272 Y N 1.453 121.765 120.300 0.020 0.000 2.165 272 Y HA -0.171 4.379 4.550 0.000 0.000 0.286 272 Y C 2.158 178.064 175.900 0.011 0.000 1.155 272 Y CA 2.438 60.550 58.100 0.019 0.000 1.164 272 Y CB -0.539 37.934 38.460 0.022 0.000 0.978 272 Y HN 0.827 nan 8.280 nan 0.000 0.513 273 E N -0.080 120.201 120.200 0.134 0.000 2.106 273 E HA -0.218 4.132 4.350 0.000 0.000 0.192 273 E C 2.138 178.719 176.600 -0.033 0.000 0.984 273 E CA 1.612 58.035 56.400 0.038 0.000 0.806 273 E CB -0.254 29.495 29.700 0.082 0.000 0.750 273 E HN 0.612 nan 8.360 nan 0.000 0.458 274 Q N 0.112 119.905 119.800 -0.012 0.000 2.224 274 Q HA -0.052 4.288 4.340 0.000 0.000 0.203 274 Q C 2.042 178.007 176.000 -0.058 0.000 0.970 274 Q CA 0.785 56.574 55.803 -0.023 0.000 0.865 274 Q CB -0.024 28.714 28.738 0.000 0.000 0.922 274 Q HN 0.195 nan 8.270 nan 0.000 0.445 275 R N 0.264 120.704 120.500 -0.099 0.000 2.096 275 R HA -0.113 4.227 4.340 0.000 0.000 0.235 275 R C 2.263 178.467 176.300 -0.160 0.000 1.127 275 R CA 1.169 57.189 56.100 -0.133 0.000 0.968 275 R CB -0.347 29.839 30.300 -0.190 0.000 0.861 275 R HN 0.189 nan 8.270 nan 0.000 0.440 276 A N 0.683 123.385 122.820 -0.197 0.000 1.902 276 A HA -0.151 4.169 4.320 0.000 0.000 0.217 276 A C 2.191 179.719 177.584 -0.094 0.000 1.181 276 A CA 1.714 53.658 52.037 -0.155 0.000 0.623 276 A CB -0.458 18.453 19.000 -0.147 0.000 0.818 276 A HN 0.231 nan 8.150 nan 0.000 0.443 277 S N -0.367 115.292 115.700 -0.069 0.000 2.383 277 S HA -0.146 4.324 4.470 0.000 0.000 0.229 277 S C 1.850 176.426 174.600 -0.041 0.000 1.030 277 S CA 1.454 59.628 58.200 -0.043 0.000 1.002 277 S CB -0.469 62.715 63.200 -0.028 0.000 0.829 277 S HN 0.360 nan 8.310 nan 0.000 0.467 278 V N 2.043 121.928 119.914 -0.048 0.000 2.358 278 V HA -0.135 3.985 4.120 0.000 0.000 0.246 278 V C 2.136 178.201 176.094 -0.047 0.000 1.047 278 V CA 1.452 63.730 62.300 -0.037 0.000 1.035 278 V CB -0.693 31.107 31.823 -0.038 0.000 0.658 278 V HN 0.442 nan 8.190 nan 0.000 0.452 279 L N 0.069 121.245 121.223 -0.078 0.000 2.093 279 L HA -0.130 4.210 4.340 0.000 0.000 0.208 279 L C 2.735 179.566 176.870 -0.065 0.000 1.085 279 L CA 1.426 56.211 54.840 -0.092 0.000 0.755 279 L CB -0.843 41.139 42.059 -0.128 0.000 0.904 279 L HN 0.364 nan 8.230 nan 0.000 0.435 280 A N -0.234 122.554 122.820 -0.053 0.000 1.933 280 A HA -0.284 4.036 4.320 0.000 0.000 0.218 280 A C 2.228 179.800 177.584 -0.019 0.000 1.175 280 A CA 1.888 53.904 52.037 -0.035 0.000 0.628 280 A CB -0.479 18.504 19.000 -0.029 0.000 0.814 280 A HN 0.390 nan 8.150 nan 0.000 0.444 281 Q N -0.161 119.631 119.800 -0.013 0.000 2.119 281 Q HA -0.085 4.255 4.340 0.000 0.000 0.201 281 Q C 1.833 177.855 176.000 0.036 0.000 0.972 281 Q CA 1.861 57.666 55.803 0.003 0.000 0.847 281 Q CB -0.584 28.155 28.738 0.002 0.000 0.903 281 Q HN 0.336 nan 8.270 nan 0.000 0.433 282 V N 0.134 120.078 119.914 0.051 0.000 2.282 282 V HA -0.291 3.829 4.120 0.000 0.000 0.249 282 V C 2.172 178.321 176.094 0.091 0.000 1.057 282 V CA 2.025 64.402 62.300 0.130 0.000 1.032 282 V CB -1.402 30.420 31.823 -0.000 0.000 0.645 282 V HN 0.629 nan 8.190 nan 0.000 0.447 283 G N -0.487 108.315 108.800 0.003 0.000 2.440 283 G HA2 -0.256 3.704 3.960 0.000 0.000 0.218 283 G HA3 -0.256 3.704 3.960 0.000 0.000 0.218 283 G C 1.741 176.633 174.900 -0.014 0.000 1.154 283 G CA 0.833 45.916 45.100 -0.029 0.000 0.767 283 G HN 0.452 nan 8.290 nan 0.000 0.552 284 R N -0.180 120.319 120.500 -0.002 0.000 2.075 284 R HA 0.064 4.405 4.340 0.000 0.000 0.232 284 R C 2.623 178.908 176.300 -0.025 0.000 1.126 284 R CA 1.099 57.194 56.100 -0.008 0.000 0.963 284 R CB -0.412 29.881 30.300 -0.012 0.000 0.858 284 R HN 0.384 nan 8.270 nan 0.000 0.435 285 I N 0.701 121.255 120.570 -0.027 0.000 2.179 285 I HA -0.281 3.889 4.170 0.000 0.000 0.242 285 I C 2.644 178.709 176.117 -0.086 0.000 1.088 285 I CA 1.355 62.593 61.300 -0.103 0.000 1.357 285 I CB -0.438 37.438 38.000 -0.207 0.000 1.051 285 I HN 0.198 nan 8.210 nan 0.000 0.409 286 A N 0.176 123.002 122.820 0.010 0.000 1.902 286 A HA -0.282 4.038 4.320 0.000 0.000 0.217 286 A C 2.047 179.555 177.584 -0.127 0.000 1.181 286 A CA 2.188 54.215 52.037 -0.018 0.000 0.623 286 A CB -0.648 18.338 19.000 -0.023 0.000 0.818 286 A HN 0.386 nan 8.150 nan 0.000 0.443 287 D N -0.588 119.762 120.400 -0.084 0.000 2.178 287 D HA -0.111 4.529 4.640 0.000 0.000 0.201 287 D C 2.209 178.492 176.300 -0.028 0.000 0.980 287 D CA 1.039 55.029 54.000 -0.017 0.000 0.842 287 D CB -0.141 40.703 40.800 0.074 0.000 0.948 287 D HN 0.481 nan 8.370 nan 0.000 0.472 288 R N -0.500 119.968 120.500 -0.052 0.000 2.090 288 R HA 0.047 4.387 4.340 0.000 0.000 0.228 288 R C 2.516 178.770 176.300 -0.076 0.000 1.110 288 R CA 0.544 56.609 56.100 -0.057 0.000 0.973 288 R CB -0.179 30.080 30.300 -0.069 0.000 0.869 288 R HN 0.240 nan 8.270 nan 0.000 0.440 289 L N 0.390 121.550 121.223 -0.104 0.000 2.141 289 L HA -0.106 4.234 4.340 0.000 0.000 0.209 289 L C 2.228 179.023 176.870 -0.126 0.000 1.094 289 L CA 1.029 55.811 54.840 -0.096 0.000 0.763 289 L CB -0.235 41.777 42.059 -0.079 0.000 0.908 289 L HN 0.165 nan 8.230 nan 0.000 0.437 290 I N -0.551 119.868 120.570 -0.252 0.000 2.439 290 I HA -0.054 4.116 4.170 0.000 0.000 0.251 290 I C 1.437 177.481 176.117 -0.122 0.000 1.139 290 I CA 0.624 61.671 61.300 -0.423 0.000 1.438 290 I CB -0.687 36.883 38.000 -0.717 0.000 1.085 290 I HN 0.404 nan 8.210 nan 0.000 0.427 291 G N 0.000 108.762 108.800 -0.063 0.000 5.446 291 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 291 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 291 G CA 0.000 45.091 45.100 -0.016 0.000 0.502 291 G HN 0.000 nan 8.290 nan 0.000 0.925