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 1dlm_1_A DATA FIRST_RESID 3 DATA SEQUENCE VKIFNTQDVQ DFLRVASGLE QEGGNPRVKQ IIHRVLSDLY KAIEDLNITS DATA SEQUENCE DEYWAGVAYL NQLGANQEAG LLSPGLGFDH YLDMRMDAED AALGIENATP DATA SEQUENCE RTIEGPLYVA GAPESVGYAR MDDGSDPNGH TLILHGTIFD ADGKPLPNAK DATA SEQUENCE VEIWHANTKG FYSHFDPTGE QQAFNMRRSI ITDENGQYRV RTILPAGYGC DATA SEQUENCE PPEGPTQQLL NQLGRHGNRP AHIHYFVSAD GHRKLTTQIN VAGDPYTYDD DATA SEQUENCE FAYATREGLV VDAVEHTDPE AIKANDVEGP FAEMVFDLKL TRLVDGVDNQ DATA SEQUENCE VVDRPRLAV 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.113 176.094 0.031 0.000 1.182 3 V CA 0.000 62.311 62.300 0.018 0.000 1.235 3 V CB 0.000 31.831 31.823 0.013 0.000 1.184 4 K N 5.100 125.524 120.400 0.040 0.000 2.575 4 K HA 0.596 4.916 4.320 0.000 0.000 0.236 4 K C 0.364 177.009 176.600 0.075 0.000 0.976 4 K CA -0.373 55.953 56.287 0.065 0.000 0.985 4 K CB 1.520 34.055 32.500 0.058 0.000 1.198 4 K HN 0.804 nan 8.250 nan 0.000 0.464 5 I N -1.326 119.305 120.570 0.102 0.000 4.439 5 I HA 0.173 4.343 4.170 0.000 0.000 0.331 5 I C 1.249 177.437 176.117 0.118 0.000 1.345 5 I CA -0.300 61.051 61.300 0.084 0.000 1.193 5 I CB 0.080 38.112 38.000 0.053 0.000 1.221 5 I HN 0.304 nan 8.210 nan 0.000 0.429 6 F N 3.283 123.264 119.950 0.052 0.000 2.126 6 F HA -0.150 4.377 4.527 0.000 0.000 0.299 6 F C 1.787 177.628 175.800 0.068 0.000 1.096 6 F CA 1.992 60.040 58.000 0.080 0.000 1.255 6 F CB -0.306 38.738 39.000 0.072 0.000 0.997 6 F HN 0.117 nan 8.300 nan 0.000 0.479 7 N N -0.288 118.459 118.700 0.079 0.000 2.521 7 N HA -0.015 4.725 4.740 0.000 0.000 0.188 7 N C -0.037 175.437 175.510 -0.060 0.000 1.146 7 N CA 0.685 53.724 53.050 -0.019 0.000 0.893 7 N CB -0.266 38.285 38.487 0.106 0.000 0.975 7 N HN 0.375 nan 8.380 nan 0.000 0.451 8 T N -2.730 111.791 114.554 -0.055 0.000 2.868 8 T HA 0.074 4.425 4.350 0.000 0.000 0.292 8 T C 1.139 175.803 174.700 -0.061 0.000 1.028 8 T CA -0.497 61.580 62.100 -0.038 0.000 1.059 8 T CB 1.238 70.096 68.868 -0.016 0.000 0.991 8 T HN -0.055 nan 8.240 nan 0.000 0.531 9 Q N 0.596 120.375 119.800 -0.035 0.000 2.170 9 Q HA -0.130 4.210 4.340 0.000 0.000 0.203 9 Q C 1.818 177.808 176.000 -0.017 0.000 0.976 9 Q CA 1.643 57.428 55.803 -0.029 0.000 0.858 9 Q CB -0.338 28.390 28.738 -0.015 0.000 0.907 9 Q HN 0.751 nan 8.270 nan 0.000 0.433 10 D N -0.435 119.957 120.400 -0.013 0.000 2.104 10 D HA -0.130 4.510 4.640 0.000 0.000 0.194 10 D C 1.985 178.307 176.300 0.036 0.000 0.994 10 D CA 1.170 55.169 54.000 -0.002 0.000 0.830 10 D CB 0.099 40.883 40.800 -0.025 0.000 0.959 10 D HN 0.100 nan 8.370 nan 0.000 0.452 11 V N 1.569 121.495 119.914 0.020 0.000 2.379 11 V HA -0.191 3.929 4.120 0.000 0.000 0.245 11 V C 2.548 178.663 176.094 0.036 0.000 1.044 11 V CA 1.251 63.604 62.300 0.088 0.000 1.036 11 V CB -0.405 31.433 31.823 0.025 0.000 0.664 11 V HN 0.093 nan 8.190 nan 0.000 0.453 12 Q N 0.033 119.772 119.800 -0.102 0.000 2.096 12 Q HA -0.223 4.117 4.340 0.000 0.000 0.204 12 Q C 2.033 178.031 176.000 -0.003 0.000 0.982 12 Q CA 1.785 57.519 55.803 -0.115 0.000 0.850 12 Q CB -0.609 28.052 28.738 -0.128 0.000 0.901 12 Q HN 0.627 nan 8.270 nan 0.000 0.422 13 D N -0.110 120.310 120.400 0.034 0.000 2.117 13 D HA -0.108 4.532 4.640 0.000 0.000 0.198 13 D C 1.680 178.054 176.300 0.124 0.000 0.982 13 D CA 0.446 54.481 54.000 0.058 0.000 0.828 13 D CB -0.415 40.418 40.800 0.054 0.000 0.967 13 D HN 0.124 nan 8.370 nan 0.000 0.464 14 F N 1.734 121.679 119.950 -0.008 0.000 2.091 14 F HA -0.165 4.362 4.527 0.000 0.000 0.299 14 F C 2.124 177.927 175.800 0.006 0.000 1.103 14 F CA 1.081 59.092 58.000 0.019 0.000 1.228 14 F CB -0.618 38.417 39.000 0.058 0.000 0.984 14 F HN -0.107 nan 8.300 nan 0.000 0.477 15 L N -0.160 121.010 121.223 -0.087 0.000 2.079 15 L HA -0.248 4.092 4.340 0.000 0.000 0.210 15 L C 2.657 179.482 176.870 -0.075 0.000 1.081 15 L CA 1.584 56.274 54.840 -0.251 0.000 0.752 15 L CB -0.553 41.370 42.059 -0.228 0.000 0.896 15 L HN 0.085 nan 8.230 nan 0.000 0.433 16 R N -1.007 119.490 120.500 -0.005 0.000 2.115 16 R HA -0.085 4.255 4.340 0.000 0.000 0.226 16 R C 2.182 178.441 176.300 -0.070 0.000 1.100 16 R CA 0.935 57.002 56.100 -0.054 0.000 0.980 16 R CB -0.322 29.927 30.300 -0.084 0.000 0.875 16 R HN 0.198 nan 8.270 nan 0.000 0.445 17 V N 0.998 120.876 119.914 -0.059 0.000 2.323 17 V HA -0.183 3.937 4.120 0.000 0.000 0.244 17 V C 2.441 178.476 176.094 -0.099 0.000 1.041 17 V CA 1.944 64.218 62.300 -0.044 0.000 1.025 17 V CB -0.682 31.165 31.823 0.041 0.000 0.656 17 V HN 0.366 nan 8.190 nan 0.000 0.451 18 A N -0.303 122.375 122.820 -0.237 0.000 1.972 18 A HA -0.187 4.133 4.320 0.000 0.000 0.219 18 A C 2.339 179.843 177.584 -0.133 0.000 1.169 18 A CA 2.143 54.029 52.037 -0.251 0.000 0.635 18 A CB -0.564 18.148 19.000 -0.480 0.000 0.810 18 A HN 0.514 nan 8.150 nan 0.000 0.446 19 S N -1.531 114.108 115.700 -0.101 0.000 2.561 19 S HA 0.311 4.781 4.470 0.000 0.000 0.225 19 S C 1.490 176.068 174.600 -0.037 0.000 0.977 19 S CA 0.818 58.994 58.200 -0.038 0.000 0.926 19 S CB -0.145 63.081 63.200 0.044 0.000 0.769 19 S HN 1.599 nan 8.310 nan 0.000 0.533 20 G N 1.170 109.942 108.800 -0.047 0.000 2.155 20 G HA2 -0.263 3.697 3.960 0.000 0.000 0.257 20 G HA3 -0.263 3.697 3.960 0.000 0.000 0.257 20 G C 0.603 175.476 174.900 -0.045 0.000 0.983 20 G CA 0.391 45.470 45.100 -0.035 0.000 0.676 20 G HN 0.437 nan 8.290 nan 0.000 0.528 21 L N 0.503 121.684 121.223 -0.070 0.000 2.187 21 L HA 0.019 4.359 4.340 0.000 0.000 0.213 21 L C 2.540 179.370 176.870 -0.068 0.000 1.100 21 L CA 2.251 57.035 54.840 -0.092 0.000 0.765 21 L CB -0.276 41.681 42.059 -0.171 0.000 0.904 21 L HN 0.396 nan 8.230 nan 0.000 0.437 22 E N -1.109 119.060 120.200 -0.051 0.000 2.230 22 E HA -0.012 4.338 4.350 0.000 0.000 0.192 22 E C 0.775 177.361 176.600 -0.023 0.000 0.987 22 E CA 0.045 56.425 56.400 -0.034 0.000 0.841 22 E CB -0.046 29.641 29.700 -0.022 0.000 0.783 22 E HN 0.467 nan 8.360 nan 0.000 0.481 23 Q N 0.810 120.597 119.800 -0.021 0.000 2.474 23 Q HA 0.033 4.373 4.340 0.000 0.000 0.256 23 Q C 1.006 176.997 176.000 -0.015 0.000 1.048 23 Q CA 0.416 56.211 55.803 -0.014 0.000 0.922 23 Q CB 0.929 29.661 28.738 -0.011 0.000 1.288 23 Q HN 0.228 nan 8.270 nan 0.000 0.484 24 E N 0.192 120.386 120.200 -0.010 0.000 2.251 24 E HA 0.083 4.433 4.350 0.000 0.000 0.194 24 E C 0.651 177.246 176.600 -0.009 0.000 0.964 24 E CA 0.298 56.692 56.400 -0.010 0.000 0.868 24 E CB 0.332 30.028 29.700 -0.007 0.000 0.828 24 E HN 0.701 nan 8.360 nan 0.000 0.481 25 G N -0.226 108.570 108.800 -0.007 0.000 2.563 25 G HA2 0.468 4.428 3.960 0.000 0.000 0.283 25 G HA3 0.468 4.428 3.960 0.000 0.000 0.283 25 G C 0.261 175.158 174.900 -0.006 0.000 1.309 25 G CA 0.068 45.165 45.100 -0.005 0.000 1.022 25 G HN 0.439 nan 8.290 nan 0.000 0.501 26 G N -1.125 107.672 108.800 -0.004 0.000 2.685 26 G HA2 -0.170 3.790 3.960 0.000 0.000 0.387 26 G HA3 -0.170 3.790 3.960 0.000 0.000 0.387 26 G C -0.366 174.531 174.900 -0.005 0.000 1.324 26 G CA 0.010 45.107 45.100 -0.004 0.000 0.878 26 G HN 1.025 nan 8.290 nan 0.000 0.527 27 N N 1.285 119.982 118.700 -0.004 0.000 2.469 27 N HA 0.532 5.272 4.740 0.000 0.000 0.253 27 N C -0.517 174.990 175.510 -0.005 0.000 0.970 27 N CA -1.866 51.182 53.050 -0.004 0.000 0.940 27 N CB 1.894 40.380 38.487 -0.002 0.000 1.128 27 N HN 0.293 nan 8.380 nan 0.000 0.503 28 P HA -0.205 nan 4.420 nan 0.000 0.217 28 P C 1.106 178.403 177.300 -0.005 0.000 1.148 28 P CA 1.051 64.145 63.100 -0.010 0.000 0.828 28 P CB 0.360 32.054 31.700 -0.011 0.000 0.783 29 R N 0.715 121.215 120.500 -0.001 0.000 2.066 29 R HA -0.049 4.291 4.340 0.000 0.000 0.232 29 R C 2.202 178.506 176.300 0.007 0.000 1.131 29 R CA 1.426 57.528 56.100 0.004 0.000 0.955 29 R CB -1.608 28.694 30.300 0.003 0.000 0.851 29 R HN -0.019 nan 8.270 nan 0.000 0.432 30 V N 1.457 121.374 119.914 0.005 0.000 2.295 30 V HA -0.254 3.866 4.120 0.000 0.000 0.246 30 V C 2.153 178.253 176.094 0.010 0.000 1.049 30 V CA 2.269 64.573 62.300 0.007 0.000 1.024 30 V CB -0.475 31.350 31.823 0.004 0.000 0.648 30 V HN 0.362 nan 8.190 nan 0.000 0.447 31 K N -0.122 120.281 120.400 0.006 0.000 2.063 31 K HA -0.284 4.036 4.320 0.000 0.000 0.208 31 K C 2.293 178.911 176.600 0.030 0.000 1.048 31 K CA 1.900 58.191 56.287 0.007 0.000 0.928 31 K CB -0.288 32.204 32.500 -0.013 0.000 0.713 31 K HN 0.525 nan 8.250 nan 0.000 0.442 32 Q N 1.142 120.956 119.800 0.023 0.000 2.096 32 Q HA -0.195 4.145 4.340 0.000 0.000 0.204 32 Q C 2.030 178.070 176.000 0.067 0.000 0.982 32 Q CA 1.562 57.391 55.803 0.043 0.000 0.850 32 Q CB -0.051 28.702 28.738 0.024 0.000 0.901 32 Q HN 0.347 nan 8.270 nan 0.000 0.422 33 I N 0.295 120.890 120.570 0.042 0.000 2.233 33 I HA -0.247 3.923 4.170 0.000 0.000 0.243 33 I C 2.178 178.314 176.117 0.030 0.000 1.093 33 I CA 0.424 61.745 61.300 0.035 0.000 1.380 33 I CB -0.281 37.733 38.000 0.023 0.000 1.067 33 I HN 0.277 nan 8.210 nan 0.000 0.413 34 I N 0.703 121.290 120.570 0.028 0.000 2.163 34 I HA -0.343 3.827 4.170 0.000 0.000 0.243 34 I C 2.655 178.774 176.117 0.002 0.000 1.085 34 I CA 1.951 63.258 61.300 0.013 0.000 1.347 34 I CB -1.612 36.393 38.000 0.009 0.000 1.044 34 I HN 0.349 nan 8.210 nan 0.000 0.408 35 H N 1.273 120.309 119.070 -0.057 0.000 2.319 35 H HA -0.233 4.323 4.556 0.000 0.000 0.299 35 H C 2.345 177.637 175.328 -0.058 0.000 1.092 35 H CA 2.485 58.486 56.048 -0.078 0.000 1.302 35 H CB -0.074 29.650 29.762 -0.063 0.000 1.373 35 H HN 0.057 nan 8.280 nan 0.000 0.497 36 R N 0.325 120.769 120.500 -0.093 0.000 2.073 36 R HA -0.067 4.273 4.340 0.000 0.000 0.234 36 R C 2.316 178.556 176.300 -0.099 0.000 1.134 36 R CA 1.745 57.780 56.100 -0.109 0.000 0.952 36 R CB -0.957 29.344 30.300 0.001 0.000 0.850 36 R HN 0.322 nan 8.270 nan 0.000 0.433 37 V N 0.983 120.864 119.914 -0.055 0.000 2.295 37 V HA -0.225 3.895 4.120 0.000 0.000 0.246 37 V C 2.413 178.482 176.094 -0.043 0.000 1.049 37 V CA 1.961 64.245 62.300 -0.027 0.000 1.024 37 V CB -0.509 31.314 31.823 -0.000 0.000 0.648 37 V HN 0.283 nan 8.190 nan 0.000 0.447 38 L N -0.236 120.925 121.223 -0.105 0.000 2.046 38 L HA -0.161 4.179 4.340 0.000 0.000 0.208 38 L C 2.664 179.405 176.870 -0.215 0.000 1.077 38 L CA 1.676 56.417 54.840 -0.164 0.000 0.747 38 L CB -0.744 41.109 42.059 -0.344 0.000 0.896 38 L HN 0.316 nan 8.230 nan 0.000 0.432 39 S N -0.083 115.461 115.700 -0.259 0.000 2.353 39 S HA -0.212 4.258 4.470 0.000 0.000 0.222 39 S C 1.570 176.185 174.600 0.025 0.000 1.035 39 S CA 1.662 59.814 58.200 -0.081 0.000 1.025 39 S CB -0.373 62.723 63.200 -0.173 0.000 0.902 39 S HN 0.450 nan 8.310 nan 0.000 0.440 40 D N 1.437 121.813 120.400 -0.040 0.000 2.104 40 D HA -0.052 4.588 4.640 0.000 0.000 0.194 40 D C 1.975 178.255 176.300 -0.033 0.000 0.994 40 D CA 0.828 54.794 54.000 -0.057 0.000 0.830 40 D CB -0.461 40.319 40.800 -0.033 0.000 0.959 40 D HN 0.299 nan 8.370 nan 0.000 0.452 41 L N -0.307 120.944 121.223 0.046 0.000 2.027 41 L HA -0.203 4.137 4.340 0.000 0.000 0.206 41 L C 2.540 179.503 176.870 0.157 0.000 1.074 41 L CA 0.969 55.869 54.840 0.101 0.000 0.745 41 L CB -0.529 41.624 42.059 0.156 0.000 0.898 41 L HN 0.030 nan 8.230 nan 0.000 0.433 42 Y N 0.514 120.815 120.300 0.003 0.000 2.151 42 Y HA -0.316 4.234 4.550 0.000 0.000 0.284 42 Y C 2.726 178.576 175.900 -0.084 0.000 1.166 42 Y CA 1.523 59.660 58.100 0.062 0.000 1.163 42 Y CB -0.514 38.109 38.460 0.273 0.000 0.974 42 Y HN 0.123 nan 8.280 nan 0.000 0.511 43 K N -0.158 120.092 120.400 -0.250 0.000 2.097 43 K HA -0.124 4.196 4.320 0.000 0.000 0.205 43 K C 2.261 178.671 176.600 -0.317 0.000 1.050 43 K CA 1.018 56.848 56.287 -0.761 0.000 0.938 43 K CB -0.219 31.573 32.500 -1.180 0.000 0.718 43 K HN 0.230 nan 8.250 nan 0.000 0.442 44 A N 1.387 124.103 122.820 -0.173 0.000 1.902 44 A HA -0.128 4.192 4.320 0.000 0.000 0.217 44 A C 2.037 179.581 177.584 -0.067 0.000 1.181 44 A CA 1.316 53.294 52.037 -0.099 0.000 0.623 44 A CB -0.534 18.435 19.000 -0.051 0.000 0.818 44 A HN 0.339 nan 8.150 nan 0.000 0.443 45 I N -0.682 119.859 120.570 -0.049 0.000 2.264 45 I HA -0.268 3.902 4.170 0.000 0.000 0.248 45 I C 2.553 178.641 176.117 -0.049 0.000 1.111 45 I CA 1.871 63.143 61.300 -0.046 0.000 1.382 45 I CB -0.225 37.725 38.000 -0.083 0.000 1.060 45 I HN 0.578 nan 8.210 nan 0.000 0.418 46 E N 1.043 121.210 120.200 -0.055 0.000 2.028 46 E HA -0.220 4.130 4.350 0.000 0.000 0.190 46 E C 1.705 178.280 176.600 -0.042 0.000 0.984 46 E CA 1.329 57.709 56.400 -0.033 0.000 0.800 46 E CB 0.111 29.809 29.700 -0.003 0.000 0.758 46 E HN 0.345 nan 8.360 nan 0.000 0.448 47 D N 0.592 120.949 120.400 -0.072 0.000 2.149 47 D HA -0.160 4.480 4.640 0.000 0.000 0.198 47 D C 1.822 178.098 176.300 -0.039 0.000 0.990 47 D CA 1.028 54.994 54.000 -0.058 0.000 0.839 47 D CB -0.026 40.728 40.800 -0.078 0.000 0.948 47 D HN 0.307 nan 8.370 nan 0.000 0.460 48 L N -0.090 121.110 121.223 -0.039 0.000 2.607 48 L HA 0.117 4.457 4.340 0.000 0.000 0.228 48 L C 0.410 177.269 176.870 -0.019 0.000 1.123 48 L CA -0.154 54.670 54.840 -0.027 0.000 0.890 48 L CB -0.502 41.540 42.059 -0.027 0.000 1.103 48 L HN 0.057 nan 8.230 nan 0.000 0.468 49 N N 1.781 120.469 118.700 -0.019 0.000 2.688 49 N HA -0.205 4.535 4.740 0.000 0.000 0.258 49 N C -0.159 175.346 175.510 -0.008 0.000 1.016 49 N CA -0.246 52.796 53.050 -0.013 0.000 0.747 49 N CB -0.484 37.999 38.487 -0.006 0.000 0.895 49 N HN 0.316 nan 8.380 nan 0.000 0.543 50 I N 1.873 122.436 120.570 -0.012 0.000 2.452 50 I HA 0.014 4.184 4.170 0.000 0.000 0.287 50 I C 1.539 177.659 176.117 0.005 0.000 1.079 50 I CA -0.140 61.160 61.300 0.001 0.000 1.387 50 I CB 0.708 38.714 38.000 0.009 0.000 1.404 50 I HN 0.242 nan 8.210 nan 0.000 0.522 51 T N 1.564 116.133 114.554 0.025 0.000 2.788 51 T HA 0.132 4.482 4.350 0.000 0.000 0.287 51 T C 1.184 175.928 174.700 0.074 0.000 1.007 51 T CA -0.698 61.426 62.100 0.041 0.000 1.005 51 T CB 1.403 70.302 68.868 0.051 0.000 1.012 51 T HN 0.540 nan 8.240 nan 0.000 0.530 52 S N 0.788 116.552 115.700 0.106 0.000 2.368 52 S HA -0.108 4.362 4.470 0.000 0.000 0.225 52 S C 1.652 176.441 174.600 0.315 0.000 1.030 52 S CA 1.383 59.707 58.200 0.207 0.000 0.999 52 S CB -0.636 62.740 63.200 0.295 0.000 0.844 52 S HN 0.813 nan 8.310 nan 0.000 0.459 53 D N 1.269 121.810 120.400 0.235 0.000 2.123 53 D HA -0.106 4.534 4.640 0.000 0.000 0.196 53 D C 2.024 178.424 176.300 0.167 0.000 0.992 53 D CA 1.127 55.256 54.000 0.215 0.000 0.833 53 D CB -0.267 40.611 40.800 0.130 0.000 0.954 53 D HN 0.525 nan 8.370 nan 0.000 0.455 54 E N -0.777 119.488 120.200 0.109 0.000 2.047 54 E HA -0.179 4.171 4.350 0.000 0.000 0.191 54 E C 1.956 178.569 176.600 0.021 0.000 0.987 54 E CA 0.502 56.937 56.400 0.057 0.000 0.799 54 E CB -0.210 29.511 29.700 0.036 0.000 0.752 54 E HN 0.350 nan 8.360 nan 0.000 0.449 55 Y N 0.199 120.429 120.300 -0.117 0.000 2.128 55 Y HA -0.269 4.281 4.550 0.000 0.000 0.284 55 Y C 1.627 177.327 175.900 -0.334 0.000 1.154 55 Y CA 1.760 59.689 58.100 -0.285 0.000 1.149 55 Y CB -0.479 37.698 38.460 -0.472 0.000 0.976 55 Y HN 0.079 nan 8.280 nan 0.000 0.505 56 W N -0.280 121.030 121.300 0.017 0.000 2.465 56 W HA -0.056 4.604 4.660 0.000 0.000 0.268 56 W C 2.553 179.029 176.519 -0.072 0.000 1.242 56 W CA 1.098 58.413 57.345 -0.051 0.000 1.248 56 W CB -0.428 29.075 29.460 0.071 0.000 1.118 56 W HN 0.166 nan 8.180 nan 0.000 0.587 57 A N 0.344 123.228 122.820 0.105 0.000 1.929 57 A HA 0.010 4.330 4.320 0.000 0.000 0.216 57 A C 2.252 179.856 177.584 0.032 0.000 1.176 57 A CA 1.695 53.781 52.037 0.081 0.000 0.628 57 A CB -1.354 17.680 19.000 0.056 0.000 0.816 57 A HN 0.292 nan 8.150 nan 0.000 0.444 58 G N -0.542 108.203 108.800 -0.093 0.000 2.408 58 G HA2 -0.077 3.883 3.960 0.000 0.000 0.217 58 G HA3 -0.077 3.883 3.960 0.000 0.000 0.217 58 G C 1.476 176.318 174.900 -0.097 0.000 1.150 58 G CA 1.215 46.248 45.100 -0.111 0.000 0.776 58 G HN 0.296 nan 8.290 nan 0.000 0.542 59 V N 1.462 121.228 119.914 -0.248 0.000 2.358 59 V HA -0.087 4.033 4.120 0.000 0.000 0.246 59 V C 3.309 179.427 176.094 0.040 0.000 1.047 59 V CA 1.907 64.123 62.300 -0.140 0.000 1.035 59 V CB -0.753 30.994 31.823 -0.127 0.000 0.658 59 V HN 0.459 nan 8.190 nan 0.000 0.452 60 A N -0.802 122.078 122.820 0.099 0.000 1.902 60 A HA -0.284 4.036 4.320 0.000 0.000 0.217 60 A C 2.167 179.797 177.584 0.076 0.000 1.181 60 A CA 2.113 54.210 52.037 0.101 0.000 0.623 60 A CB -0.814 18.256 19.000 0.118 0.000 0.818 60 A HN 0.636 nan 8.150 nan 0.000 0.443 61 Y N -0.013 120.285 120.300 -0.003 0.000 2.165 61 Y HA -0.191 4.359 4.550 0.000 0.000 0.286 61 Y C 1.919 177.817 175.900 -0.003 0.000 1.155 61 Y CA 1.789 59.887 58.100 -0.004 0.000 1.164 61 Y CB -0.331 38.120 38.460 -0.015 0.000 0.978 61 Y HN 0.206 nan 8.280 nan 0.000 0.513 62 L N 0.791 121.995 121.223 -0.032 0.000 2.046 62 L HA -0.241 4.099 4.340 0.000 0.000 0.208 62 L C 2.159 178.959 176.870 -0.118 0.000 1.077 62 L CA 1.631 56.417 54.840 -0.090 0.000 0.747 62 L CB -1.154 40.904 42.059 -0.001 0.000 0.896 62 L HN 0.285 nan 8.230 nan 0.000 0.432 63 N N -0.854 117.807 118.700 -0.065 0.000 2.166 63 N HA -0.206 4.534 4.740 0.000 0.000 0.186 63 N C 1.864 177.319 175.510 -0.093 0.000 1.019 63 N CA 0.968 53.989 53.050 -0.049 0.000 0.856 63 N CB -0.086 38.397 38.487 -0.008 0.000 0.993 63 N HN 0.480 nan 8.380 nan 0.000 0.426 64 Q N 0.210 119.925 119.800 -0.142 0.000 2.050 64 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 64 Q C 2.073 177.937 176.000 -0.227 0.000 0.980 64 Q CA 1.009 56.709 55.803 -0.172 0.000 0.840 64 Q CB -0.106 28.509 28.738 -0.205 0.000 0.898 64 Q HN 0.186 nan 8.270 nan 0.000 0.424 65 L N -0.151 120.848 121.223 -0.373 0.000 1.989 65 L HA -0.104 4.236 4.340 0.000 0.000 0.211 65 L C 2.082 178.867 176.870 -0.142 0.000 1.071 65 L CA 2.448 57.105 54.840 -0.306 0.000 0.749 65 L CB -1.003 40.839 42.059 -0.362 0.000 0.890 65 L HN 0.247 nan 8.230 nan 0.000 0.431 66 G N -1.581 107.152 108.800 -0.113 0.000 2.422 66 G HA2 -0.163 3.797 3.960 0.000 0.000 0.218 66 G HA3 -0.163 3.797 3.960 0.000 0.000 0.218 66 G C 1.586 176.458 174.900 -0.047 0.000 1.140 66 G CA 0.667 45.731 45.100 -0.060 0.000 0.775 66 G HN 0.642 nan 8.290 nan 0.000 0.545 67 A N 1.229 124.015 122.820 -0.057 0.000 1.933 67 A HA -0.059 4.261 4.320 0.000 0.000 0.218 67 A C 1.984 179.550 177.584 -0.031 0.000 1.175 67 A CA 1.760 53.773 52.037 -0.039 0.000 0.628 67 A CB -0.322 18.654 19.000 -0.041 0.000 0.814 67 A HN 0.387 nan 8.150 nan 0.000 0.444 68 N N -0.133 118.543 118.700 -0.040 0.000 2.322 68 N HA 0.094 4.834 4.740 0.000 0.000 0.194 68 N C -0.402 175.104 175.510 -0.008 0.000 1.126 68 N CA 0.144 53.181 53.050 -0.021 0.000 0.845 68 N CB 0.326 38.798 38.487 -0.025 0.000 0.976 68 N HN 0.241 nan 8.380 nan 0.000 0.475 69 Q N -0.263 119.529 119.800 -0.013 0.000 2.453 69 Q HA -0.243 4.097 4.340 0.000 0.000 0.294 69 Q C -0.456 175.549 176.000 0.007 0.000 1.295 69 Q CA 0.745 56.549 55.803 0.001 0.000 0.853 69 Q CB -2.024 26.726 28.738 0.020 0.000 1.193 69 Q HN 0.631 nan 8.270 nan 0.000 0.461 70 E N -1.303 118.895 120.200 -0.003 0.000 2.499 70 E HA 0.244 4.594 4.350 0.000 0.000 0.199 70 E C 1.484 178.101 176.600 0.029 0.000 1.016 70 E CA 0.440 56.851 56.400 0.018 0.000 0.933 70 E CB 0.310 30.023 29.700 0.022 0.000 1.050 70 E HN 0.454 nan 8.360 nan 0.000 0.462 71 A N 0.648 123.474 122.820 0.010 0.000 1.933 71 A HA -0.110 4.210 4.320 0.000 0.000 0.218 71 A C 2.196 179.799 177.584 0.032 0.000 1.175 71 A CA 1.659 53.704 52.037 0.014 0.000 0.628 71 A CB -0.652 18.341 19.000 -0.010 0.000 0.814 71 A HN 0.351 nan 8.150 nan 0.000 0.444 72 G N -1.489 107.328 108.800 0.029 0.000 2.848 72 G HA2 0.192 4.152 3.960 0.000 0.000 0.208 72 G HA3 0.192 4.152 3.960 0.000 0.000 0.208 72 G C 1.189 176.132 174.900 0.072 0.000 1.152 72 G CA 0.869 45.991 45.100 0.037 0.000 0.789 72 G HN 0.423 nan 8.290 nan 0.000 0.531 73 L N -0.439 120.845 121.223 0.102 0.000 2.388 73 L HA 0.451 4.791 4.340 0.000 0.000 0.209 73 L C 2.255 179.278 176.870 0.254 0.000 1.061 73 L CA 0.650 55.598 54.840 0.180 0.000 0.834 73 L CB -0.185 41.970 42.059 0.161 0.000 1.029 73 L HN 0.111 nan 8.230 nan 0.000 0.473 74 L N -1.327 120.019 121.223 0.206 0.000 2.109 74 L HA -0.144 4.196 4.340 0.000 0.000 0.207 74 L C 2.518 179.543 176.870 0.260 0.000 1.086 74 L CA 1.496 56.485 54.840 0.247 0.000 0.760 74 L CB -0.207 41.982 42.059 0.217 0.000 0.910 74 L HN 0.456 nan 8.230 nan 0.000 0.437 75 S N 0.387 116.208 115.700 0.201 0.000 2.377 75 S HA -0.137 4.333 4.470 0.000 0.000 0.224 75 S C -0.244 174.544 174.600 0.314 0.000 1.042 75 S CA 2.145 60.490 58.200 0.242 0.000 1.086 75 S CB -1.157 62.102 63.200 0.099 0.000 0.995 75 S HN 0.348 nan 8.310 nan 0.000 0.428 76 P HA 0.013 nan 4.420 nan 0.000 0.218 76 P C 1.627 178.938 177.300 0.019 0.000 1.149 76 P CA 1.607 64.759 63.100 0.086 0.000 0.817 76 P CB -0.743 30.935 31.700 -0.036 0.000 0.785 77 G N 0.477 109.323 108.800 0.076 0.000 2.448 77 G HA2 -0.151 3.809 3.960 0.000 0.000 0.219 77 G HA3 -0.151 3.809 3.960 0.000 0.000 0.219 77 G C 1.471 176.526 174.900 0.258 0.000 1.127 77 G CA 0.226 45.433 45.100 0.177 0.000 0.766 77 G HN 0.262 nan 8.290 nan 0.000 0.552 78 L N 0.508 121.880 121.223 0.248 0.000 2.685 78 L HA 0.290 4.630 4.340 0.000 0.000 0.233 78 L C 1.934 178.758 176.870 -0.077 0.000 1.173 78 L CA 0.291 55.214 54.840 0.139 0.000 0.961 78 L CB 0.046 42.248 42.059 0.239 0.000 1.217 78 L HN 0.344 nan 8.230 nan 0.000 0.478 79 G N -0.382 108.453 108.800 0.057 0.000 2.184 79 G HA2 -0.371 3.589 3.960 0.000 0.000 0.264 79 G HA3 -0.371 3.589 3.960 0.000 0.000 0.264 79 G C 0.654 175.549 174.900 -0.007 0.000 0.975 79 G CA 0.529 45.602 45.100 -0.045 0.000 0.642 79 G HN 0.309 nan 8.290 nan 0.000 0.536 80 F N 1.326 121.338 119.950 0.103 0.000 2.069 80 F HA 0.007 4.534 4.527 0.000 0.000 0.298 80 F C 2.539 178.437 175.800 0.163 0.000 1.113 80 F CA 2.016 60.105 58.000 0.148 0.000 1.214 80 F CB -0.484 38.585 39.000 0.115 0.000 0.978 80 F HN 0.178 nan 8.300 nan 0.000 0.474 81 D N -1.386 119.214 120.400 0.333 0.000 2.116 81 D HA -0.255 4.385 4.640 0.000 0.000 0.193 81 D C 1.995 178.419 176.300 0.207 0.000 0.998 81 D CA 1.926 56.060 54.000 0.224 0.000 0.836 81 D CB -0.556 40.346 40.800 0.170 0.000 0.951 81 D HN 0.319 nan 8.370 nan 0.000 0.449 82 H N -1.230 117.914 119.070 0.122 0.000 2.395 82 H HA -0.118 4.438 4.556 0.000 0.000 0.299 82 H C 1.815 177.210 175.328 0.112 0.000 1.070 82 H CA 1.140 57.243 56.048 0.093 0.000 1.356 82 H CB -0.355 29.451 29.762 0.073 0.000 1.401 82 H HN 0.179 nan 8.280 nan 0.000 0.524 83 Y N 0.704 120.944 120.300 -0.100 0.000 2.181 83 Y HA -0.159 4.391 4.550 0.000 0.000 0.288 83 Y C 2.074 177.913 175.900 -0.102 0.000 1.146 83 Y CA 1.572 59.579 58.100 -0.155 0.000 1.164 83 Y CB -0.545 37.854 38.460 -0.101 0.000 0.982 83 Y HN 0.248 nan 8.280 nan 0.000 0.515 84 L N -0.362 120.824 121.223 -0.062 0.000 2.083 84 L HA -0.214 4.126 4.340 0.000 0.000 0.209 84 L C 2.092 178.878 176.870 -0.140 0.000 1.083 84 L CA 1.516 56.273 54.840 -0.138 0.000 0.752 84 L CB -0.599 41.467 42.059 0.011 0.000 0.899 84 L HN 0.140 nan 8.230 nan 0.000 0.433 85 D N -0.123 120.219 120.400 -0.097 0.000 2.117 85 D HA -0.166 4.474 4.640 0.000 0.000 0.198 85 D C 2.355 178.565 176.300 -0.150 0.000 0.982 85 D CA 1.240 55.191 54.000 -0.081 0.000 0.828 85 D CB -0.079 40.711 40.800 -0.018 0.000 0.967 85 D HN 0.285 nan 8.370 nan 0.000 0.464 86 M N 0.203 119.644 119.600 -0.265 0.000 2.149 86 M HA -0.151 4.329 4.480 0.000 0.000 0.261 86 M C 2.234 178.423 176.300 -0.186 0.000 1.064 86 M CA 1.362 56.522 55.300 -0.232 0.000 1.102 86 M CB -0.136 32.312 32.600 -0.253 0.000 1.369 86 M HN -0.051 nan 8.290 nan 0.000 0.408 87 R N -0.070 120.273 120.500 -0.263 0.000 2.073 87 R HA -0.068 4.272 4.340 0.000 0.000 0.234 87 R C 2.181 178.401 176.300 -0.132 0.000 1.134 87 R CA 1.441 57.402 56.100 -0.231 0.000 0.952 87 R CB -0.386 29.721 30.300 -0.321 0.000 0.850 87 R HN 0.392 nan 8.270 nan 0.000 0.433 88 M N 0.733 120.267 119.600 -0.110 0.000 2.149 88 M HA -0.197 4.283 4.480 0.000 0.000 0.261 88 M C 1.331 177.607 176.300 -0.040 0.000 1.064 88 M CA 1.481 56.746 55.300 -0.058 0.000 1.102 88 M CB -0.259 32.322 32.600 -0.033 0.000 1.369 88 M HN 0.100 nan 8.290 nan 0.000 0.408 89 D N 0.392 120.765 120.400 -0.045 0.000 2.117 89 D HA -0.073 4.567 4.640 0.000 0.000 0.198 89 D C 2.000 178.284 176.300 -0.026 0.000 0.982 89 D CA 1.554 55.540 54.000 -0.024 0.000 0.828 89 D CB -0.236 40.552 40.800 -0.020 0.000 0.967 89 D HN 0.337 nan 8.370 nan 0.000 0.464 90 A N 1.092 123.887 122.820 -0.043 0.000 1.908 90 A HA -0.236 4.084 4.320 0.000 0.000 0.218 90 A C 2.128 179.695 177.584 -0.028 0.000 1.181 90 A CA 1.691 53.707 52.037 -0.035 0.000 0.627 90 A CB -0.564 18.407 19.000 -0.048 0.000 0.818 90 A HN 0.211 nan 8.150 nan 0.000 0.445 91 E N -0.389 119.790 120.200 -0.034 0.000 2.031 91 E HA -0.211 4.139 4.350 0.000 0.000 0.193 91 E C 1.441 178.033 176.600 -0.014 0.000 0.994 91 E CA 1.281 57.666 56.400 -0.025 0.000 0.800 91 E CB -0.108 29.574 29.700 -0.029 0.000 0.752 91 E HN 0.542 nan 8.360 nan 0.000 0.447 92 D N 0.148 120.542 120.400 -0.010 0.000 2.123 92 D HA -0.166 4.474 4.640 0.000 0.000 0.196 92 D C 1.798 178.098 176.300 -0.000 0.000 0.992 92 D CA 1.257 55.257 54.000 -0.001 0.000 0.833 92 D CB -0.345 40.459 40.800 0.006 0.000 0.954 92 D HN 0.239 nan 8.370 nan 0.000 0.455 93 A N 1.254 124.073 122.820 -0.003 0.000 1.883 93 A HA -0.116 4.204 4.320 0.000 0.000 0.217 93 A C 2.347 179.930 177.584 -0.002 0.000 1.186 93 A CA 2.474 54.511 52.037 -0.001 0.000 0.624 93 A CB -0.831 18.167 19.000 -0.003 0.000 0.822 93 A HN 0.247 nan 8.150 nan 0.000 0.444 94 A N -0.790 122.027 122.820 -0.006 0.000 2.019 94 A HA 0.029 4.349 4.320 0.000 0.000 0.219 94 A C 1.924 179.506 177.584 -0.003 0.000 1.164 94 A CA 1.386 53.420 52.037 -0.005 0.000 0.644 94 A CB -0.468 18.527 19.000 -0.008 0.000 0.805 94 A HN 0.478 nan 8.150 nan 0.000 0.449 95 L N -1.323 119.899 121.223 -0.002 0.000 2.592 95 L HA 0.206 4.546 4.340 0.000 0.000 0.227 95 L C 1.574 178.445 176.870 0.002 0.000 1.127 95 L CA 0.454 55.294 54.840 -0.001 0.000 0.884 95 L CB -0.098 41.961 42.059 -0.001 0.000 1.065 95 L HN 0.561 nan 8.230 nan 0.000 0.457 96 G N 1.111 109.912 108.800 0.002 0.000 2.160 96 G HA2 -0.289 3.671 3.960 0.000 0.000 0.251 96 G HA3 -0.289 3.671 3.960 0.000 0.000 0.251 96 G C 0.185 175.089 174.900 0.007 0.000 1.008 96 G CA -0.134 44.969 45.100 0.004 0.000 0.724 96 G HN 0.326 nan 8.290 nan 0.000 0.514 97 I N 1.378 121.954 120.570 0.009 0.000 2.297 97 I HA 0.362 4.532 4.170 0.000 0.000 0.291 97 I C 0.415 176.541 176.117 0.016 0.000 1.033 97 I CA -0.675 60.635 61.300 0.015 0.000 1.253 97 I CB 1.047 39.058 38.000 0.018 0.000 1.396 97 I HN 0.371 nan 8.210 nan 0.000 0.476 98 E N 6.673 126.883 120.200 0.017 0.000 2.081 98 E HA 0.176 4.526 4.350 0.000 0.000 0.281 98 E C -0.754 175.859 176.600 0.021 0.000 0.986 98 E CA -0.571 55.839 56.400 0.016 0.000 0.796 98 E CB 0.416 30.122 29.700 0.011 0.000 1.085 98 E HN 0.338 nan 8.360 nan 0.000 0.398 99 N N 4.050 122.765 118.700 0.025 0.000 2.421 99 N HA 0.047 4.787 4.740 0.000 0.000 0.260 99 N C 0.683 176.210 175.510 0.028 0.000 1.173 99 N CA 0.484 53.554 53.050 0.032 0.000 0.960 99 N CB 1.304 39.814 38.487 0.038 0.000 1.273 99 N HN 0.743 nan 8.380 nan 0.000 0.497 100 A N 2.674 125.506 122.820 0.020 0.000 1.869 100 A HA -0.145 4.175 4.320 0.000 0.000 0.218 100 A C 1.076 178.667 177.584 0.011 0.000 1.203 100 A CA 1.403 53.443 52.037 0.005 0.000 0.638 100 A CB -0.400 18.594 19.000 -0.009 0.000 0.831 100 A HN 0.486 nan 8.150 nan 0.000 0.450 101 T N 2.661 117.227 114.554 0.019 0.000 2.738 101 T HA 0.450 4.800 4.350 0.000 0.000 0.298 101 T C -2.598 172.142 174.700 0.067 0.000 0.962 101 T CA -1.022 61.100 62.100 0.037 0.000 0.972 101 T CB 1.233 70.109 68.868 0.013 0.000 0.928 101 T HN 0.293 nan 8.240 nan 0.000 0.474 102 P HA 0.081 nan 4.420 nan 0.000 0.265 102 P C -0.042 177.313 177.300 0.090 0.000 1.193 102 P CA -0.403 62.745 63.100 0.080 0.000 0.765 102 P CB 0.803 32.552 31.700 0.082 0.000 0.823 103 R N 1.239 121.791 120.500 0.086 0.000 2.577 103 R HA 0.734 5.074 4.340 0.000 0.000 0.269 103 R C 0.037 176.397 176.300 0.101 0.000 1.084 103 R CA -0.576 55.584 56.100 0.099 0.000 1.163 103 R CB 0.479 30.835 30.300 0.093 0.000 1.100 103 R HN 0.421 nan 8.270 nan 0.000 0.547 104 T N 0.196 114.816 114.554 0.109 0.000 2.711 104 T HA 0.345 4.695 4.350 0.000 0.000 0.302 104 T C -0.601 174.172 174.700 0.121 0.000 1.373 104 T CA -0.962 61.204 62.100 0.109 0.000 1.000 104 T CB 0.796 69.702 68.868 0.062 0.000 1.483 104 T HN 0.670 nan 8.240 nan 0.000 0.499 105 I N 0.841 121.482 120.570 0.119 0.000 2.813 105 I HA 0.331 4.501 4.170 0.000 0.000 0.287 105 I C 1.351 177.561 176.117 0.155 0.000 1.196 105 I CA -0.012 61.366 61.300 0.130 0.000 1.421 105 I CB 0.663 38.730 38.000 0.112 0.000 1.365 105 I HN 0.911 nan 8.210 nan 0.000 0.591 106 E N 4.439 124.743 120.200 0.173 0.000 2.112 106 E HA 0.182 4.532 4.350 0.000 0.000 0.190 106 E C 0.950 177.660 176.600 0.183 0.000 0.979 106 E CA 0.793 57.309 56.400 0.195 0.000 0.814 106 E CB -0.011 29.805 29.700 0.195 0.000 0.762 106 E HN 1.122 nan 8.360 nan 0.000 0.460 107 G N 0.899 109.781 108.800 0.136 0.000 2.746 107 G HA2 -0.168 3.792 3.960 0.000 0.000 0.685 107 G HA3 -0.168 3.792 3.960 0.000 0.000 0.685 107 G C -2.170 172.742 174.900 0.021 0.000 1.350 107 G CA -0.175 44.980 45.100 0.091 0.000 0.837 107 G HN 0.199 nan 8.290 nan 0.000 0.564 108 P HA 0.227 nan 4.420 nan 0.000 0.261 108 P C 1.043 178.139 177.300 -0.341 0.000 1.352 108 P CA 0.228 63.252 63.100 -0.127 0.000 0.891 108 P CB 0.040 31.678 31.700 -0.103 0.000 1.383 109 L N -1.152 119.818 121.223 -0.422 0.000 2.818 109 L HA 0.291 4.631 4.340 0.000 0.000 0.243 109 L C 0.666 177.312 176.870 -0.373 0.000 1.185 109 L CA -0.838 53.550 54.840 -0.753 0.000 0.988 109 L CB -0.471 40.929 42.059 -1.099 0.000 1.292 109 L HN -0.076 nan 8.230 nan 0.000 0.519 110 Y N 1.218 121.249 120.300 -0.448 0.000 2.397 110 Y HA 0.352 4.902 4.550 0.000 0.000 0.335 110 Y C -0.262 175.433 175.900 -0.341 0.000 1.213 110 Y CA -0.247 57.373 58.100 -0.799 0.000 1.391 110 Y CB 0.871 38.874 38.460 -0.761 0.000 1.293 110 Y HN -0.224 nan 8.280 nan 0.000 0.557 111 V N 5.981 125.178 119.914 -1.195 0.000 2.525 111 V HA 0.607 4.727 4.120 0.000 0.000 0.299 111 V C -0.278 175.260 176.094 -0.925 0.000 1.034 111 V CA -0.908 60.941 62.300 -0.753 0.000 0.863 111 V CB 1.025 32.562 31.823 -0.476 0.000 0.999 111 V HN 1.044 nan 8.190 nan 0.000 0.423 112 A N 3.102 125.586 122.820 -0.560 0.000 2.371 112 A HA 0.709 5.029 4.320 0.000 0.000 0.257 112 A C 1.267 178.853 177.584 0.003 0.000 1.089 112 A CA 0.599 52.505 52.037 -0.217 0.000 0.794 112 A CB 0.421 19.442 19.000 0.036 0.000 1.029 112 A HN 2.237 nan 8.150 nan 0.000 0.488 113 G N -0.363 108.410 108.800 -0.045 0.000 2.168 113 G HA2 0.253 4.213 3.960 0.000 0.000 0.197 113 G HA3 0.253 4.213 3.960 0.000 0.000 0.197 113 G C 0.472 174.864 174.900 -0.847 0.000 0.997 113 G CA 0.131 45.114 45.100 -0.196 0.000 0.658 113 G HN 2.040 nan 8.290 nan 0.000 0.513 114 A N 1.303 123.701 122.820 -0.703 0.000 2.483 114 A HA 0.614 4.934 4.320 0.000 0.000 0.238 114 A C -0.899 176.372 177.584 -0.522 0.000 1.070 114 A CA -0.219 51.306 52.037 -0.853 0.000 0.770 114 A CB 0.048 18.949 19.000 -0.166 0.000 1.008 114 A HN 0.328 nan 8.150 nan 0.000 0.497 115 P HA 0.162 nan 4.420 nan 0.000 0.268 115 P C -0.700 176.522 177.300 -0.130 0.000 1.205 115 P CA 0.157 63.114 63.100 -0.237 0.000 0.771 115 P CB 0.638 32.237 31.700 -0.169 0.000 0.858 116 E N 1.458 121.605 120.200 -0.089 0.000 2.244 116 E HA 0.670 5.020 4.350 0.000 0.000 0.266 116 E C -0.763 175.822 176.600 -0.025 0.000 0.914 116 E CA -0.943 55.433 56.400 -0.041 0.000 0.794 116 E CB 1.638 31.325 29.700 -0.023 0.000 1.210 116 E HN 0.454 nan 8.360 nan 0.000 0.414 117 S N 0.278 115.975 115.700 -0.005 0.000 2.656 117 S HA 0.522 4.992 4.470 0.000 0.000 0.273 117 S C -0.928 173.692 174.600 0.033 0.000 1.168 117 S CA -0.999 57.206 58.200 0.008 0.000 0.817 117 S CB 1.127 64.325 63.200 -0.004 0.000 1.146 117 S HN 0.383 nan 8.310 nan 0.000 0.475 118 V N 1.871 121.814 119.914 0.049 0.000 2.407 118 V HA 0.655 4.775 4.120 0.000 0.000 0.278 118 V C 1.611 177.763 176.094 0.097 0.000 1.037 118 V CA 0.601 62.940 62.300 0.065 0.000 0.900 118 V CB 0.035 31.890 31.823 0.054 0.000 0.983 118 V HN 1.755 nan 8.190 nan 0.000 0.459 119 G N 4.106 112.975 108.800 0.115 0.000 2.934 119 G HA2 -0.344 3.616 3.960 0.000 0.000 0.231 119 G HA3 -0.344 3.616 3.960 0.000 0.000 0.231 119 G C -0.045 174.983 174.900 0.215 0.000 1.235 119 G CA 1.352 46.542 45.100 0.150 0.000 0.812 119 G HN 1.092 nan 8.290 nan 0.000 0.521 120 Y N 1.025 121.365 120.300 0.066 0.000 2.581 120 Y HA 0.711 5.261 4.550 0.000 0.000 0.345 120 Y C -0.324 175.613 175.900 0.061 0.000 1.036 120 Y CA -0.053 58.085 58.100 0.063 0.000 1.042 120 Y CB 1.907 40.383 38.460 0.027 0.000 1.289 120 Y HN 1.383 nan 8.280 nan 0.000 0.471 121 A N 4.419 126.442 122.820 -1.328 0.000 2.586 121 A HA 0.549 4.869 4.320 0.000 0.000 0.296 121 A C -1.937 175.128 177.584 -0.864 0.000 1.040 121 A CA -0.892 50.569 52.037 -0.959 0.000 0.701 121 A CB 1.216 20.018 19.000 -0.330 0.000 1.277 121 A HN 0.878 nan 8.150 nan 0.000 0.413 122 R N 2.664 122.874 120.500 -0.484 0.000 2.265 122 R HA 0.599 4.939 4.340 0.000 0.000 0.319 122 R C 0.432 176.680 176.300 -0.086 0.000 1.006 122 R CA -0.588 55.409 56.100 -0.172 0.000 0.880 122 R CB 0.565 30.855 30.300 -0.016 0.000 1.077 122 R HN 0.836 nan 8.270 nan 0.000 0.454 123 M N 1.787 121.373 119.600 -0.024 0.000 2.334 123 M HA -0.009 4.471 4.480 0.000 0.000 0.266 123 M C 0.368 176.679 176.300 0.018 0.000 1.082 123 M CA 0.743 56.049 55.300 0.010 0.000 1.141 123 M CB -0.007 32.626 32.600 0.056 0.000 1.380 123 M HN 0.620 nan 8.290 nan 0.000 0.440 124 D N 0.278 120.699 120.400 0.033 0.000 2.326 124 D HA 0.092 4.732 4.640 0.000 0.000 0.251 124 D C -0.575 175.739 176.300 0.024 0.000 1.023 124 D CA -0.316 53.702 54.000 0.029 0.000 0.966 124 D CB 1.027 41.859 40.800 0.054 0.000 1.156 124 D HN 0.109 nan 8.370 nan 0.000 0.494 125 D N -1.565 118.846 120.400 0.018 0.000 2.368 125 D HA 0.178 4.818 4.640 0.000 0.000 0.218 125 D C 1.489 177.801 176.300 0.020 0.000 1.112 125 D CA 0.022 54.032 54.000 0.016 0.000 0.834 125 D CB -0.179 40.626 40.800 0.008 0.000 0.953 125 D HN 0.743 nan 8.370 nan 0.000 0.505 126 G N 0.791 109.607 108.800 0.027 0.000 2.180 126 G HA2 -0.387 3.573 3.960 0.000 0.000 0.263 126 G HA3 -0.387 3.573 3.960 0.000 0.000 0.263 126 G C 1.143 176.060 174.900 0.028 0.000 0.989 126 G CA 0.932 46.051 45.100 0.031 0.000 0.692 126 G HN 0.725 nan 8.290 nan 0.000 0.526 127 S N -0.951 114.762 115.700 0.022 0.000 2.603 127 S HA 0.143 4.613 4.470 0.000 0.000 0.229 127 S C 0.599 175.216 174.600 0.028 0.000 0.972 127 S CA 0.776 58.988 58.200 0.019 0.000 0.935 127 S CB 0.403 63.608 63.200 0.007 0.000 0.769 127 S HN 0.444 nan 8.310 nan 0.000 0.536 128 D N 2.393 122.815 120.400 0.037 0.000 2.317 128 D HA 0.342 4.982 4.640 0.000 0.000 0.234 128 D C -1.761 174.567 176.300 0.047 0.000 1.112 128 D CA -2.194 51.834 54.000 0.046 0.000 0.840 128 D CB 1.799 42.632 40.800 0.054 0.000 1.078 128 D HN -0.003 nan 8.370 nan 0.000 0.486 129 P HA -0.060 nan 4.420 nan 0.000 0.215 129 P C 0.481 177.810 177.300 0.048 0.000 1.153 129 P CA 0.876 64.001 63.100 0.041 0.000 0.853 129 P CB 0.358 32.079 31.700 0.036 0.000 0.788 130 N N -0.831 117.898 118.700 0.049 0.000 2.276 130 N HA 0.093 4.833 4.740 0.000 0.000 0.212 130 N C 0.837 176.391 175.510 0.074 0.000 1.127 130 N CA 0.162 53.244 53.050 0.053 0.000 0.834 130 N CB 0.111 38.620 38.487 0.036 0.000 1.014 130 N HN 0.070 nan 8.380 nan 0.000 0.491 131 G N 0.312 109.159 108.800 0.078 0.000 2.340 131 G HA2 -0.007 3.953 3.960 0.000 0.000 0.245 131 G HA3 -0.007 3.953 3.960 0.000 0.000 0.245 131 G C -0.686 174.301 174.900 0.144 0.000 1.294 131 G CA 0.190 45.347 45.100 0.096 0.000 0.896 131 G HN 0.303 nan 8.290 nan 0.000 0.522 132 H N 1.111 120.205 119.070 0.040 0.000 2.504 132 H HA 0.421 4.977 4.556 0.000 0.000 0.322 132 H C 0.590 175.963 175.328 0.076 0.000 1.055 132 H CA -0.416 55.663 56.048 0.053 0.000 1.231 132 H CB 0.714 30.497 29.762 0.035 0.000 1.417 132 H HN 0.396 nan 8.280 nan 0.000 0.472 133 T N 6.180 120.574 114.554 -0.266 0.000 2.905 133 T HA 0.086 4.436 4.350 0.000 0.000 0.299 133 T C -0.055 174.576 174.700 -0.115 0.000 1.024 133 T CA 0.244 62.258 62.100 -0.143 0.000 1.151 133 T CB -0.095 68.731 68.868 -0.069 0.000 0.987 133 T HN 0.444 nan 8.240 nan 0.000 0.535 134 L N 4.668 125.903 121.223 0.020 0.000 2.410 134 L HA 0.520 4.860 4.340 0.000 0.000 0.270 134 L C -1.323 175.629 176.870 0.136 0.000 0.983 134 L CA -1.005 53.892 54.840 0.095 0.000 0.822 134 L CB 1.345 43.430 42.059 0.043 0.000 1.285 134 L HN 0.465 nan 8.230 nan 0.000 0.409 135 I N 6.179 126.884 120.570 0.224 0.000 2.328 135 I HA 0.347 4.517 4.170 0.000 0.000 0.287 135 I C -0.310 175.955 176.117 0.247 0.000 1.012 135 I CA -0.330 61.099 61.300 0.216 0.000 1.195 135 I CB 1.492 39.618 38.000 0.210 0.000 1.350 135 I HN 0.510 nan 8.210 nan 0.000 0.464 136 L N 8.337 129.694 121.223 0.223 0.000 2.313 136 L HA 0.554 4.894 4.340 0.000 0.000 0.283 136 L C -0.968 176.032 176.870 0.217 0.000 1.013 136 L CA -0.332 54.625 54.840 0.194 0.000 0.816 136 L CB 1.375 43.571 42.059 0.228 0.000 1.236 136 L HN 0.812 nan 8.230 nan 0.000 0.419 137 H N 2.290 121.381 119.070 0.036 0.000 2.981 137 H HA 0.910 5.466 4.556 0.000 0.000 0.327 137 H C -0.781 174.276 175.328 -0.452 0.000 1.342 137 H CA -0.224 55.613 56.048 -0.352 0.000 1.123 137 H CB 1.774 31.421 29.762 -0.191 0.000 1.851 137 H HN 0.715 nan 8.280 nan 0.000 0.531 138 G N -0.637 107.726 108.800 -0.730 0.000 2.340 138 G HA2 0.476 4.436 3.960 0.000 0.000 0.299 138 G HA3 0.476 4.436 3.960 0.000 0.000 0.299 138 G C -1.578 173.184 174.900 -0.231 0.000 1.291 138 G CA -0.439 44.482 45.100 -0.298 0.000 0.841 138 G HN 0.749 nan 8.290 nan 0.000 0.500 139 T N 0.743 115.254 114.554 -0.072 0.000 2.887 139 T HA 0.610 4.960 4.350 0.000 0.000 0.288 139 T C -0.556 173.939 174.700 -0.343 0.000 1.021 139 T CA -0.430 61.513 62.100 -0.262 0.000 1.000 139 T CB 1.516 70.056 68.868 -0.547 0.000 1.034 139 T HN 0.404 nan 8.240 nan 0.000 0.467 140 I N 3.189 123.549 120.570 -0.349 0.000 2.321 140 I HA 0.431 4.601 4.170 0.000 0.000 0.291 140 I C -0.748 175.087 176.117 -0.470 0.000 0.998 140 I CA -0.811 60.337 61.300 -0.252 0.000 1.227 140 I CB 0.528 38.484 38.000 -0.073 0.000 1.368 140 I HN 0.565 nan 8.210 nan 0.000 0.466 141 F N 4.047 123.969 119.950 -0.047 0.000 2.450 141 F HA 0.310 4.837 4.527 0.000 0.000 0.332 141 F C 0.786 176.518 175.800 -0.114 0.000 1.093 141 F CA -0.951 57.015 58.000 -0.056 0.000 1.003 141 F CB 0.973 39.947 39.000 -0.044 0.000 1.151 141 F HN 0.482 nan 8.300 nan 0.000 0.474 142 D N 1.180 121.622 120.400 0.069 0.000 2.380 142 D HA 0.266 4.906 4.640 0.000 0.000 0.254 142 D C 1.105 177.462 176.300 0.096 0.000 1.288 142 D CA -0.306 53.658 54.000 -0.060 0.000 1.008 142 D CB 0.263 41.137 40.800 0.122 0.000 1.099 142 D HN 0.547 nan 8.370 nan 0.000 0.537 143 A N -0.588 122.409 122.820 0.295 0.000 2.178 143 A HA -0.140 4.180 4.320 0.000 0.000 0.218 143 A C 1.257 178.918 177.584 0.129 0.000 1.157 143 A CA 1.264 53.436 52.037 0.225 0.000 0.689 143 A CB -0.512 18.648 19.000 0.266 0.000 0.787 143 A HN 0.541 nan 8.150 nan 0.000 0.465 144 D N -1.773 118.703 120.400 0.126 0.000 2.379 144 D HA 0.251 4.891 4.640 0.000 0.000 0.208 144 D C 1.221 177.555 176.300 0.057 0.000 1.065 144 D CA 1.000 55.047 54.000 0.079 0.000 0.848 144 D CB 0.413 41.260 40.800 0.078 0.000 0.949 144 D HN 0.560 nan 8.370 nan 0.000 0.509 145 G N 1.681 110.528 108.800 0.079 0.000 2.130 145 G HA2 -0.245 3.715 3.960 0.000 0.000 0.216 145 G HA3 -0.245 3.715 3.960 0.000 0.000 0.216 145 G C 0.051 175.042 174.900 0.153 0.000 0.999 145 G CA -0.299 44.816 45.100 0.026 0.000 0.686 145 G HN 0.239 nan 8.290 nan 0.000 0.515 146 K N 0.615 121.156 120.400 0.235 0.000 2.221 146 K HA 0.511 4.831 4.320 0.000 0.000 0.258 146 K C -2.663 174.092 176.600 0.258 0.000 0.944 146 K CA -2.292 54.144 56.287 0.248 0.000 0.823 146 K CB 2.044 34.625 32.500 0.136 0.000 1.113 146 K HN -0.064 nan 8.250 nan 0.000 0.431 147 P HA -0.112 nan 4.420 nan 0.000 0.263 147 P C -0.881 176.386 177.300 -0.056 0.000 1.175 147 P CA 0.323 63.363 63.100 -0.099 0.000 0.761 147 P CB 0.438 32.095 31.700 -0.071 0.000 0.794 148 L N 5.938 127.090 121.223 -0.118 0.000 2.356 148 L HA 0.369 4.709 4.340 0.000 0.000 0.264 148 L C -2.152 174.699 176.870 -0.031 0.000 1.029 148 L CA -2.350 52.461 54.840 -0.050 0.000 0.897 148 L CB 1.657 43.672 42.059 -0.073 0.000 1.256 148 L HN 0.210 nan 8.230 nan 0.000 0.444 149 P HA 0.084 nan 4.420 nan 0.000 0.274 149 P C -0.415 176.899 177.300 0.023 0.000 1.246 149 P CA 0.155 63.261 63.100 0.009 0.000 0.795 149 P CB 0.741 32.450 31.700 0.014 0.000 1.006 150 N N -2.823 115.896 118.700 0.031 0.000 2.878 150 N HA -0.176 4.564 4.740 0.000 0.000 0.247 150 N C 0.045 175.579 175.510 0.039 0.000 1.021 150 N CA 0.274 53.346 53.050 0.036 0.000 0.873 150 N CB -1.370 37.138 38.487 0.035 0.000 1.128 150 N HN 0.626 nan 8.380 nan 0.000 0.571 151 A N 1.198 124.040 122.820 0.036 0.000 2.322 151 A HA 0.410 4.730 4.320 0.000 0.000 0.269 151 A C 0.419 178.033 177.584 0.050 0.000 1.094 151 A CA -0.038 52.020 52.037 0.036 0.000 0.807 151 A CB 0.727 19.735 19.000 0.013 0.000 1.047 151 A HN 0.245 nan 8.150 nan 0.000 0.487 152 K N 2.196 122.629 120.400 0.055 0.000 2.334 152 K HA 0.502 4.822 4.320 0.000 0.000 0.265 152 K C -1.479 175.175 176.600 0.090 0.000 1.039 152 K CA -0.346 55.982 56.287 0.067 0.000 0.920 152 K CB 0.773 33.311 32.500 0.063 0.000 1.160 152 K HN 0.414 nan 8.250 nan 0.000 0.451 153 V N 4.740 124.699 119.914 0.075 0.000 2.364 153 V HA 0.224 4.344 4.120 0.000 0.000 0.272 153 V C -0.279 175.881 176.094 0.109 0.000 1.036 153 V CA -0.596 61.742 62.300 0.063 0.000 0.880 153 V CB 1.132 32.877 31.823 -0.131 0.000 0.991 153 V HN 0.778 nan 8.190 nan 0.000 0.460 154 E N 5.457 125.800 120.200 0.238 0.000 2.166 154 E HA 0.680 5.030 4.350 0.000 0.000 0.275 154 E C -1.069 175.729 176.600 0.329 0.000 0.941 154 E CA -0.512 56.093 56.400 0.342 0.000 0.784 154 E CB 2.479 32.514 29.700 0.559 0.000 1.115 154 E HN 0.548 nan 8.360 nan 0.000 0.399 155 I N 2.682 123.420 120.570 0.280 0.000 2.647 155 I HA 0.543 4.713 4.170 0.000 0.000 0.295 155 I C -1.193 175.188 176.117 0.441 0.000 1.078 155 I CA -0.963 60.422 61.300 0.141 0.000 1.048 155 I CB 1.322 39.221 38.000 -0.168 0.000 1.239 155 I HN 0.611 nan 8.210 nan 0.000 0.421 156 W N 4.871 126.236 121.300 0.108 0.000 3.296 156 W HA 0.773 5.433 4.660 -0.000 0.000 0.314 156 W C -1.473 175.224 176.519 0.297 0.000 1.238 156 W CA -0.656 56.783 57.345 0.157 0.000 1.193 156 W CB 0.617 30.209 29.460 0.220 0.000 1.383 156 W HN 0.700 nan 8.180 nan 0.000 0.545 157 H N 0.469 119.672 119.070 0.222 0.000 2.917 157 H HA 0.814 5.371 4.556 0.000 0.000 0.299 157 H C -1.361 173.597 175.328 -0.618 0.000 1.418 157 H CA -0.938 55.000 56.048 -0.184 0.000 1.138 157 H CB 0.559 30.198 29.762 -0.206 0.000 1.830 157 H HN 0.853 nan 8.280 nan 0.000 0.514 158 A N 0.744 123.148 122.820 -0.692 0.000 2.242 158 A HA 0.506 4.826 4.320 0.000 0.000 0.304 158 A C 0.110 177.648 177.584 -0.078 0.000 1.100 158 A CA -0.188 51.481 52.037 -0.613 0.000 0.860 158 A CB 0.098 18.715 19.000 -0.638 0.000 1.168 158 A HN 0.971 nan 8.150 nan 0.000 0.503 159 N N -1.295 117.362 118.700 -0.071 0.000 2.531 159 N HA 0.212 4.952 4.740 0.000 0.000 0.301 159 N C 0.828 176.329 175.510 -0.015 0.000 1.310 159 N CA 0.407 53.466 53.050 0.016 0.000 0.949 159 N CB -0.776 37.735 38.487 0.040 0.000 1.111 159 N HN 0.535 nan 8.380 nan 0.000 0.565 160 T N -4.112 110.445 114.554 0.005 0.000 3.072 160 T HA 0.084 4.434 4.350 0.000 0.000 0.266 160 T C 0.837 175.506 174.700 -0.051 0.000 1.127 160 T CA 0.839 62.932 62.100 -0.012 0.000 1.107 160 T CB -0.228 68.649 68.868 0.015 0.000 0.910 160 T HN 0.405 nan 8.240 nan 0.000 0.513 161 K N 0.677 121.029 120.400 -0.081 0.000 2.374 161 K HA 0.462 4.782 4.320 0.000 0.000 0.196 161 K C 1.416 177.693 176.600 -0.537 0.000 1.023 161 K CA 0.461 56.629 56.287 -0.198 0.000 1.103 161 K CB 0.192 32.676 32.500 -0.027 0.000 0.848 161 K HN 0.412 nan 8.250 nan 0.000 0.528 162 G N 0.629 109.211 108.800 -0.364 0.000 2.132 162 G HA2 -0.239 3.721 3.960 0.000 0.000 0.234 162 G HA3 -0.239 3.721 3.960 0.000 0.000 0.234 162 G C -0.408 174.219 174.900 -0.455 0.000 0.989 162 G CA -0.371 44.535 45.100 -0.324 0.000 0.676 162 G HN 0.143 nan 8.290 nan 0.000 0.522 163 F N -0.261 119.680 119.950 -0.014 0.000 2.480 163 F HA 0.773 5.300 4.527 0.000 0.000 0.329 163 F C 0.347 176.147 175.800 0.001 0.000 1.091 163 F CA -1.850 56.164 58.000 0.023 0.000 0.972 163 F CB 1.019 40.040 39.000 0.035 0.000 1.150 163 F HN 0.024 nan 8.300 nan 0.000 0.467 164 Y N -0.066 120.347 120.300 0.188 0.000 2.419 164 Y HA 0.409 4.959 4.550 0.000 0.000 0.328 164 Y C 0.551 176.520 175.900 0.114 0.000 1.162 164 Y CA -1.311 56.881 58.100 0.154 0.000 1.174 164 Y CB 1.284 39.884 38.460 0.233 0.000 1.228 164 Y HN 0.591 nan 8.280 nan 0.000 0.473 165 S N 2.168 117.951 115.700 0.139 0.000 2.560 165 S HA 0.085 4.555 4.470 0.000 0.000 0.284 165 S C -0.032 174.395 174.600 -0.287 0.000 1.327 165 S CA 0.125 58.210 58.200 -0.191 0.000 1.055 165 S CB 0.074 63.059 63.200 -0.359 0.000 0.868 165 S HN 0.947 nan 8.310 nan 0.000 0.506 166 H N 0.217 119.098 119.070 -0.316 0.000 4.089 166 H HA -0.171 4.385 4.556 0.000 0.000 0.142 166 H C -0.356 174.399 175.328 -0.954 0.000 0.778 166 H CA 1.831 57.475 56.048 -0.674 0.000 1.258 166 H CB -1.690 27.523 29.762 -0.914 0.000 0.810 166 H HN 0.762 nan 8.280 nan 0.000 0.487 167 F N 0.755 120.708 119.950 0.004 0.000 2.815 167 F HA 0.233 4.760 4.527 0.000 0.000 0.323 167 F C 0.696 176.480 175.800 -0.027 0.000 1.151 167 F CA -0.710 57.286 58.000 -0.007 0.000 1.191 167 F CB 0.915 39.913 39.000 -0.002 0.000 1.069 167 F HN -0.135 nan 8.300 nan 0.000 0.514 168 D N 2.454 122.844 120.400 -0.016 0.000 2.325 168 D HA 0.145 4.785 4.640 0.000 0.000 0.251 168 D C -1.705 174.407 176.300 -0.312 0.000 1.196 168 D CA -1.623 52.257 54.000 -0.200 0.000 0.866 168 D CB 1.827 42.515 40.800 -0.187 0.000 1.101 168 D HN 0.045 nan 8.370 nan 0.000 0.476 169 P HA -0.104 nan 4.420 nan 0.000 0.216 169 P C 1.070 178.187 177.300 -0.306 0.000 1.153 169 P CA 1.316 64.220 63.100 -0.327 0.000 0.848 169 P CB 0.083 31.584 31.700 -0.332 0.000 0.787 170 T N -3.873 110.418 114.554 -0.439 0.000 3.284 170 T HA 0.220 4.570 4.350 0.000 0.000 0.252 170 T C 1.139 175.720 174.700 -0.199 0.000 1.144 170 T CA 0.091 62.032 62.100 -0.265 0.000 1.021 170 T CB -1.614 67.108 68.868 -0.244 0.000 0.984 170 T HN 0.245 nan 8.240 nan 0.000 0.545 171 G N 1.799 110.473 108.800 -0.209 0.000 2.101 171 G HA2 -0.221 3.739 3.960 0.000 0.000 0.247 171 G HA3 -0.221 3.739 3.960 0.000 0.000 0.247 171 G C 0.002 174.822 174.900 -0.134 0.000 0.740 171 G CA 0.247 45.251 45.100 -0.160 0.000 1.130 171 G HN 0.708 nan 8.290 nan 0.000 0.342 172 E N 0.612 120.730 120.200 -0.136 0.000 3.521 172 E HA 0.135 4.485 4.350 0.000 0.000 0.183 172 E C 0.295 176.841 176.600 -0.089 0.000 0.981 172 E CA -0.173 56.170 56.400 -0.094 0.000 1.349 172 E CB 0.679 30.338 29.700 -0.069 0.000 1.102 172 E HN 0.699 nan 8.360 nan 0.000 0.449 173 Q N 1.054 120.777 119.800 -0.128 0.000 2.359 173 Q HA 0.259 4.599 4.340 0.000 0.000 0.274 173 Q C -0.902 174.991 176.000 -0.178 0.000 1.074 173 Q CA -0.620 55.098 55.803 -0.140 0.000 0.810 173 Q CB 2.961 31.606 28.738 -0.155 0.000 1.342 173 Q HN 0.116 nan 8.270 nan 0.000 0.427 174 Q N 1.079 120.804 119.800 -0.125 0.000 2.361 174 Q HA 0.264 4.604 4.340 0.000 0.000 0.276 174 Q C -0.540 175.363 176.000 -0.163 0.000 1.022 174 Q CA -0.123 55.621 55.803 -0.099 0.000 0.898 174 Q CB 0.739 29.452 28.738 -0.041 0.000 1.246 174 Q HN 0.742 nan 8.270 nan 0.000 0.410 175 A N 3.578 126.325 122.820 -0.122 0.000 2.584 175 A HA -0.005 4.315 4.320 0.000 0.000 0.239 175 A C -0.140 177.461 177.584 0.030 0.000 1.043 175 A CA 0.262 52.216 52.037 -0.139 0.000 0.756 175 A CB -0.554 18.507 19.000 0.102 0.000 0.963 175 A HN 0.925 nan 8.150 nan 0.000 0.511 176 F N -0.747 119.226 119.950 0.038 0.000 3.084 176 F HA -0.219 4.308 4.527 0.000 0.000 0.286 176 F C 0.738 176.520 175.800 -0.031 0.000 0.855 176 F CA 1.075 59.115 58.000 0.066 0.000 1.091 176 F CB -2.196 36.842 39.000 0.062 0.000 1.177 176 F HN 0.806 nan 8.300 nan 0.000 0.542 177 N N 0.881 119.573 118.700 -0.013 0.000 2.458 177 N HA 0.292 5.033 4.740 0.000 0.000 0.258 177 N C 0.801 176.295 175.510 -0.027 0.000 1.219 177 N CA 0.768 53.808 53.050 -0.017 0.000 0.902 177 N CB 0.236 38.683 38.487 -0.067 0.000 1.076 177 N HN 0.302 nan 8.380 nan 0.000 0.455 178 M N -0.132 119.440 119.600 -0.047 0.000 2.751 178 M HA -0.322 4.158 4.480 0.000 0.000 0.199 178 M C -0.809 175.444 176.300 -0.079 0.000 0.550 178 M CA 0.985 56.178 55.300 -0.178 0.000 0.640 178 M CB -1.347 30.980 32.600 -0.455 0.000 2.351 178 M HN 0.559 nan 8.290 nan 0.000 0.613 179 R N 0.400 120.951 120.500 0.086 0.000 2.514 179 R HA 0.705 5.045 4.340 0.000 0.000 0.296 179 R C -0.422 175.969 176.300 0.153 0.000 1.012 179 R CA -0.948 55.272 56.100 0.201 0.000 0.897 179 R CB 1.868 32.353 30.300 0.308 0.000 1.184 179 R HN 0.074 nan 8.270 nan 0.000 0.440 180 R N 0.798 121.380 120.500 0.137 0.000 2.710 180 R HA 0.456 4.796 4.340 0.000 0.000 0.270 180 R C -1.188 175.165 176.300 0.088 0.000 1.021 180 R CA -0.873 55.267 56.100 0.066 0.000 0.889 180 R CB 2.464 32.780 30.300 0.028 0.000 1.243 180 R HN 0.543 nan 8.270 nan 0.000 0.464 181 S N 1.506 117.234 115.700 0.045 0.000 2.473 181 S HA 0.673 5.143 4.470 0.000 0.000 0.307 181 S C -0.157 174.470 174.600 0.045 0.000 1.094 181 S CA -0.647 57.594 58.200 0.068 0.000 1.070 181 S CB 1.262 64.493 63.200 0.051 0.000 1.019 181 S HN 0.345 nan 8.310 nan 0.000 0.480 182 I N 3.465 124.072 120.570 0.061 0.000 2.533 182 I HA 0.391 4.561 4.170 0.000 0.000 0.290 182 I C -0.982 175.183 176.117 0.079 0.000 1.056 182 I CA -0.862 60.479 61.300 0.069 0.000 1.057 182 I CB 1.637 39.700 38.000 0.105 0.000 1.240 182 I HN 0.380 nan 8.210 nan 0.000 0.423 183 I N 4.522 125.137 120.570 0.074 0.000 2.342 183 I HA 0.162 4.332 4.170 0.000 0.000 0.291 183 I C 0.939 177.110 176.117 0.090 0.000 1.010 183 I CA -0.353 60.989 61.300 0.069 0.000 1.308 183 I CB 0.944 38.975 38.000 0.051 0.000 1.400 183 I HN 0.608 nan 8.210 nan 0.000 0.488 184 T N 2.537 117.147 114.554 0.092 0.000 2.937 184 T HA 0.138 4.488 4.350 0.000 0.000 0.316 184 T C 0.227 174.968 174.700 0.067 0.000 1.079 184 T CA -0.771 61.390 62.100 0.102 0.000 1.131 184 T CB 0.611 69.526 68.868 0.077 0.000 1.000 184 T HN 0.614 nan 8.240 nan 0.000 0.549 185 D N 1.302 121.739 120.400 0.062 0.000 2.425 185 D HA 0.124 4.764 4.640 0.000 0.000 0.274 185 D C 0.864 177.178 176.300 0.023 0.000 1.242 185 D CA -0.752 53.273 54.000 0.042 0.000 1.060 185 D CB 0.055 40.880 40.800 0.041 0.000 1.112 185 D HN 0.527 nan 8.370 nan 0.000 0.561 186 E N -1.291 118.919 120.200 0.017 0.000 2.492 186 E HA -0.073 4.277 4.350 0.000 0.000 0.204 186 E C -0.050 176.552 176.600 0.004 0.000 1.073 186 E CA 0.725 57.132 56.400 0.011 0.000 0.887 186 E CB -0.420 29.287 29.700 0.010 0.000 0.813 186 E HN 0.288 nan 8.360 nan 0.000 0.562 187 N N -0.968 117.729 118.700 -0.005 0.000 2.307 187 N HA 0.141 4.881 4.740 0.000 0.000 0.248 187 N C 0.279 175.752 175.510 -0.060 0.000 1.322 187 N CA 0.519 53.556 53.050 -0.022 0.000 0.861 187 N CB 1.298 39.774 38.487 -0.018 0.000 1.303 187 N HN 0.155 nan 8.380 nan 0.000 0.498 188 G N 1.369 110.141 108.800 -0.047 0.000 2.225 188 G HA2 -0.307 3.653 3.960 0.000 0.000 0.267 188 G HA3 -0.307 3.653 3.960 0.000 0.000 0.267 188 G C -0.078 174.785 174.900 -0.063 0.000 1.024 188 G CA 0.409 45.462 45.100 -0.079 0.000 0.784 188 G HN 0.389 nan 8.290 nan 0.000 0.507 189 Q N -1.081 118.715 119.800 -0.008 0.000 2.257 189 Q HA 0.686 5.026 4.340 0.000 0.000 0.262 189 Q C -0.299 175.778 176.000 0.129 0.000 0.997 189 Q CA -1.015 54.794 55.803 0.009 0.000 0.873 189 Q CB 1.623 30.337 28.738 -0.039 0.000 1.312 189 Q HN 0.698 nan 8.270 nan 0.000 0.450 190 Y N -1.466 118.887 120.300 0.089 0.000 2.524 190 Y HA 0.775 5.325 4.550 0.000 0.000 0.347 190 Y C -1.311 174.700 175.900 0.185 0.000 1.005 190 Y CA -1.241 56.935 58.100 0.126 0.000 1.025 190 Y CB 1.714 40.257 38.460 0.138 0.000 1.275 190 Y HN 0.580 nan 8.280 nan 0.000 0.460 191 R N 2.735 123.379 120.500 0.241 0.000 2.548 191 R HA 0.741 5.081 4.340 0.000 0.000 0.280 191 R C -2.135 174.341 176.300 0.293 0.000 1.061 191 R CA -0.837 55.399 56.100 0.228 0.000 0.915 191 R CB 2.238 32.649 30.300 0.186 0.000 1.210 191 R HN 0.989 nan 8.270 nan 0.000 0.442 192 V N 0.647 120.721 119.914 0.267 0.000 2.876 192 V HA 0.700 4.820 4.120 0.000 0.000 0.312 192 V C -0.971 175.223 176.094 0.167 0.000 1.085 192 V CA -1.103 61.280 62.300 0.138 0.000 0.945 192 V CB 1.871 33.775 31.823 0.135 0.000 1.017 192 V HN 0.854 nan 8.190 nan 0.000 0.428 193 R N 1.837 122.400 120.500 0.105 0.000 2.387 193 R HA 0.795 5.135 4.340 0.000 0.000 0.314 193 R C -0.447 175.904 176.300 0.084 0.000 0.958 193 R CA 0.339 56.514 56.100 0.124 0.000 0.846 193 R CB 1.830 32.230 30.300 0.167 0.000 1.147 193 R HN 1.161 nan 8.270 nan 0.000 0.447 194 T N 3.332 117.943 114.554 0.096 0.000 2.626 194 T HA 0.473 4.823 4.350 0.000 0.000 0.285 194 T C -1.287 173.466 174.700 0.089 0.000 1.194 194 T CA -0.532 61.641 62.100 0.121 0.000 1.112 194 T CB 0.558 69.565 68.868 0.232 0.000 1.714 194 T HN 0.602 nan 8.240 nan 0.000 0.457 195 I N -0.111 120.522 120.570 0.105 0.000 2.892 195 I HA 0.637 4.807 4.170 0.000 0.000 0.306 195 I C -0.889 175.207 176.117 -0.034 0.000 1.078 195 I CA -1.406 59.927 61.300 0.055 0.000 1.032 195 I CB 1.741 39.794 38.000 0.089 0.000 1.229 195 I HN 0.531 nan 8.210 nan 0.000 0.435 196 L N 4.838 126.059 121.223 -0.004 0.000 2.462 196 L HA 0.303 4.643 4.340 0.000 0.000 0.272 196 L C -1.904 174.909 176.870 -0.094 0.000 1.166 196 L CA -1.291 53.513 54.840 -0.061 0.000 0.880 196 L CB 0.572 42.654 42.059 0.038 0.000 1.142 196 L HN 0.485 nan 8.230 nan 0.000 0.473 197 P HA 0.253 nan 4.420 nan 0.000 0.276 197 P C -1.275 175.970 177.300 -0.092 0.000 1.252 197 P CA -0.540 62.474 63.100 -0.144 0.000 0.802 197 P CB 1.569 33.117 31.700 -0.254 0.000 1.035 198 A N 1.199 123.982 122.820 -0.061 0.000 2.337 198 A HA 0.692 5.012 4.320 0.000 0.000 0.331 198 A C 0.592 178.172 177.584 -0.006 0.000 1.137 198 A CA -0.451 51.563 52.037 -0.038 0.000 0.807 198 A CB 0.753 19.729 19.000 -0.041 0.000 1.250 198 A HN 0.597 nan 8.150 nan 0.000 0.468 199 G N -0.627 108.169 108.800 -0.007 0.000 2.647 199 G HA2 0.480 4.440 3.960 0.000 0.000 0.271 199 G HA3 0.480 4.440 3.960 0.000 0.000 0.271 199 G C -0.442 174.481 174.900 0.038 0.000 1.300 199 G CA 0.572 45.658 45.100 -0.023 0.000 0.997 199 G HN 1.583 nan 8.290 nan 0.000 0.533 200 Y N -3.761 116.542 120.300 0.004 0.000 2.624 200 Y HA 0.687 5.237 4.550 0.000 0.000 0.334 200 Y C -0.027 175.853 175.900 -0.034 0.000 1.155 200 Y CA -1.120 56.958 58.100 -0.038 0.000 1.046 200 Y CB 0.806 39.269 38.460 0.005 0.000 1.316 200 Y HN 0.873 nan 8.280 nan 0.000 0.457 201 G N -0.130 108.731 108.800 0.101 0.000 2.600 201 G HA2 0.542 4.502 3.960 0.000 0.000 0.303 201 G HA3 0.542 4.502 3.960 0.000 0.000 0.303 201 G C -1.131 173.792 174.900 0.037 0.000 1.253 201 G CA -1.055 44.014 45.100 -0.052 0.000 0.974 201 G HN 0.998 nan 8.290 nan 0.000 0.483 202 C N 0.230 119.441 119.300 -0.149 0.000 2.700 202 C HA 0.278 4.738 4.460 0.000 0.000 0.397 202 C C -1.815 173.175 174.990 -0.001 0.000 1.301 202 C CA -0.528 58.445 59.018 -0.075 0.000 2.219 202 C CB 0.338 27.951 27.740 -0.213 0.000 2.699 202 C HN 0.442 nan 8.230 nan 0.000 0.669 203 P HA 0.055 nan 4.420 nan 0.000 0.261 203 P C -1.488 175.830 177.300 0.029 0.000 1.203 203 P CA -0.428 62.708 63.100 0.060 0.000 0.767 203 P CB 0.129 31.866 31.700 0.063 0.000 0.785 204 P HA -0.222 nan 4.420 nan 0.000 0.216 204 P C 0.507 177.820 177.300 0.021 0.000 1.154 204 P CA 1.861 64.972 63.100 0.018 0.000 0.865 204 P CB 0.193 31.910 31.700 0.027 0.000 0.789 205 E N -0.451 119.766 120.200 0.029 0.000 2.474 205 E HA 0.221 4.571 4.350 0.000 0.000 0.195 205 E C 1.320 177.939 176.600 0.033 0.000 1.039 205 E CA -0.330 56.087 56.400 0.030 0.000 0.881 205 E CB 0.024 29.740 29.700 0.027 0.000 0.970 205 E HN 0.211 nan 8.360 nan 0.000 0.486 206 G N 2.625 111.445 108.800 0.032 0.000 2.572 206 G HA2 0.073 4.033 3.960 0.000 0.000 0.261 206 G HA3 0.073 4.033 3.960 0.000 0.000 0.261 206 G C -1.413 173.519 174.900 0.053 0.000 1.197 206 G CA -1.017 44.102 45.100 0.033 0.000 0.870 206 G HN -0.126 nan 8.290 nan 0.000 0.548 207 P HA -0.115 nan 4.420 nan 0.000 0.217 207 P C 1.677 179.116 177.300 0.232 0.000 1.150 207 P CA 1.449 64.616 63.100 0.112 0.000 0.832 207 P CB 0.106 31.720 31.700 -0.144 0.000 0.787 208 T N 0.084 114.722 114.554 0.141 0.000 2.708 208 T HA -0.172 4.178 4.350 0.000 0.000 0.266 208 T C 2.046 176.799 174.700 0.087 0.000 1.037 208 T CA 1.705 63.898 62.100 0.153 0.000 1.146 208 T CB -0.653 68.282 68.868 0.112 0.000 0.865 208 T HN 0.127 nan 8.240 nan 0.000 0.435 209 Q N 0.866 120.685 119.800 0.031 0.000 2.119 209 Q HA -0.062 4.279 4.340 0.000 0.000 0.201 209 Q C 2.393 178.408 176.000 0.025 0.000 0.972 209 Q CA 1.349 57.143 55.803 -0.014 0.000 0.847 209 Q CB -0.274 28.446 28.738 -0.030 0.000 0.903 209 Q HN 0.463 nan 8.270 nan 0.000 0.433 210 Q N -0.298 119.545 119.800 0.072 0.000 2.061 210 Q HA -0.174 4.166 4.340 0.000 0.000 0.204 210 Q C 2.038 178.065 176.000 0.044 0.000 0.984 210 Q CA 1.401 57.250 55.803 0.077 0.000 0.846 210 Q CB -0.498 28.326 28.738 0.142 0.000 0.902 210 Q HN 0.373 nan 8.270 nan 0.000 0.421 211 L N 0.774 122.030 121.223 0.055 0.000 2.056 211 L HA -0.103 4.237 4.340 0.000 0.000 0.207 211 L C 2.202 179.062 176.870 -0.017 0.000 1.078 211 L CA 1.369 56.179 54.840 -0.051 0.000 0.749 211 L CB -0.702 41.296 42.059 -0.102 0.000 0.901 211 L HN 0.131 nan 8.230 nan 0.000 0.433 212 L N -0.246 120.986 121.223 0.014 0.000 2.079 212 L HA -0.239 4.101 4.340 0.000 0.000 0.210 212 L C 2.291 179.159 176.870 -0.003 0.000 1.081 212 L CA 1.118 55.961 54.840 0.005 0.000 0.752 212 L CB -0.839 41.204 42.059 -0.027 0.000 0.896 212 L HN 0.392 nan 8.230 nan 0.000 0.433 213 N N -0.343 118.356 118.700 -0.002 0.000 2.166 213 N HA -0.179 4.561 4.740 0.000 0.000 0.186 213 N C 1.846 177.356 175.510 0.001 0.000 1.019 213 N CA 1.011 54.063 53.050 0.004 0.000 0.856 213 N CB -0.228 38.264 38.487 0.008 0.000 0.993 213 N HN 0.362 nan 8.380 nan 0.000 0.426 214 Q N 0.343 120.136 119.800 -0.011 0.000 2.291 214 Q HA 0.031 4.371 4.340 0.000 0.000 0.206 214 Q C 1.664 177.655 176.000 -0.015 0.000 0.976 214 Q CA 0.591 56.382 55.803 -0.020 0.000 0.875 214 Q CB -0.027 28.682 28.738 -0.048 0.000 0.927 214 Q HN 0.477 nan 8.270 nan 0.000 0.450 215 L N -1.018 120.200 121.223 -0.008 0.000 2.607 215 L HA 0.219 4.559 4.340 0.000 0.000 0.228 215 L C 0.982 177.861 176.870 0.015 0.000 1.123 215 L CA 0.294 55.135 54.840 0.002 0.000 0.890 215 L CB -0.064 42.000 42.059 0.009 0.000 1.103 215 L HN 0.230 nan 8.230 nan 0.000 0.468 216 G N 1.350 110.160 108.800 0.017 0.000 2.176 216 G HA2 -0.283 3.677 3.960 0.000 0.000 0.252 216 G HA3 -0.283 3.677 3.960 0.000 0.000 0.252 216 G C 0.214 175.142 174.900 0.047 0.000 1.024 216 G CA 0.125 45.243 45.100 0.030 0.000 0.755 216 G HN 0.414 nan 8.290 nan 0.000 0.507 217 R N -0.045 120.475 120.500 0.033 0.000 2.832 217 R HA 0.605 4.945 4.340 0.000 0.000 0.271 217 R C 0.618 176.918 176.300 -0.001 0.000 0.996 217 R CA -0.791 55.322 56.100 0.021 0.000 0.977 217 R CB 1.087 31.378 30.300 -0.015 0.000 1.168 217 R HN 0.585 nan 8.270 nan 0.000 0.482 218 H N -1.140 117.934 119.070 0.007 0.000 2.499 218 H HA 0.358 4.914 4.556 0.000 0.000 0.352 218 H C -0.004 175.225 175.328 -0.164 0.000 1.237 218 H CA -0.788 55.223 56.048 -0.061 0.000 1.343 218 H CB 1.444 31.183 29.762 -0.039 0.000 1.578 218 H HN 0.788 nan 8.280 nan 0.000 0.577 219 G N 1.585 110.219 108.800 -0.276 0.000 4.433 219 G HA2 0.075 4.035 3.960 0.000 0.000 0.304 219 G HA3 0.075 4.035 3.960 0.000 0.000 0.304 219 G C -0.461 174.021 174.900 -0.696 0.000 1.254 219 G CA -0.542 44.100 45.100 -0.764 0.000 0.999 219 G HN 0.542 nan 8.290 nan 0.000 0.576 220 N N 0.896 119.501 118.700 -0.159 0.000 2.456 220 N HA 0.502 5.242 4.740 0.000 0.000 0.296 220 N C -0.333 175.122 175.510 -0.092 0.000 1.102 220 N CA -0.325 52.573 53.050 -0.253 0.000 0.924 220 N CB 1.853 39.880 38.487 -0.767 0.000 1.186 220 N HN 0.169 nan 8.380 nan 0.000 0.492 221 R N 1.132 121.485 120.500 -0.244 0.000 2.599 221 R HA 0.482 4.822 4.340 0.000 0.000 0.295 221 R C -2.384 173.799 176.300 -0.196 0.000 0.963 221 R CA -1.544 54.426 56.100 -0.217 0.000 0.883 221 R CB 2.325 32.379 30.300 -0.411 0.000 1.171 221 R HN 0.403 nan 8.270 nan 0.000 0.450 222 P HA 0.061 nan 4.420 nan 0.000 0.274 222 P C -0.622 176.714 177.300 0.060 0.000 1.246 222 P CA -0.316 62.795 63.100 0.017 0.000 0.795 222 P CB 0.653 32.347 31.700 -0.011 0.000 1.006 223 A N 2.296 125.130 122.820 0.022 0.000 2.511 223 A HA 0.330 4.650 4.320 0.000 0.000 0.242 223 A C 0.597 178.184 177.584 0.005 0.000 1.069 223 A CA 0.385 52.413 52.037 -0.014 0.000 0.763 223 A CB -0.676 18.289 19.000 -0.059 0.000 1.001 223 A HN 0.867 nan 8.150 nan 0.000 0.498 224 H N -0.480 118.513 119.070 -0.128 0.000 2.981 224 H HA 0.674 5.230 4.556 0.000 0.000 0.327 224 H C -1.871 173.326 175.328 -0.219 0.000 1.342 224 H CA -1.229 54.698 56.048 -0.201 0.000 1.123 224 H CB 0.974 30.577 29.762 -0.265 0.000 1.851 224 H HN 0.461 nan 8.280 nan 0.000 0.531 225 I N 2.152 122.588 120.570 -0.224 0.000 2.499 225 I HA 0.198 4.369 4.170 0.000 0.000 0.288 225 I C -0.297 175.653 176.117 -0.277 0.000 1.048 225 I CA -0.678 60.481 61.300 -0.234 0.000 1.062 225 I CB 1.929 39.848 38.000 -0.135 0.000 1.238 225 I HN 0.421 nan 8.210 nan 0.000 0.426 226 H N 5.435 124.256 119.070 -0.414 0.000 2.582 226 H HA 0.381 4.937 4.556 0.000 0.000 0.345 226 H C -1.320 173.532 175.328 -0.793 0.000 1.104 226 H CA 0.216 55.759 56.048 -0.842 0.000 1.390 226 H CB 1.364 29.819 29.762 -2.179 0.000 1.461 226 H HN 0.387 nan 8.280 nan 0.000 0.551 227 Y N 1.204 121.251 120.300 -0.423 0.000 2.512 227 Y HA 0.310 4.860 4.550 0.000 0.000 0.348 227 Y C -0.705 175.298 175.900 0.171 0.000 0.990 227 Y CA -0.783 57.283 58.100 -0.057 0.000 1.033 227 Y CB 1.630 40.122 38.460 0.053 0.000 1.259 227 Y HN 0.410 nan 8.280 nan 0.000 0.461 228 F N 1.967 122.185 119.950 0.445 0.000 2.562 228 F HA 0.629 5.156 4.527 0.000 0.000 0.319 228 F C -1.152 174.791 175.800 0.238 0.000 1.154 228 F CA -1.627 56.572 58.000 0.333 0.000 0.931 228 F CB 1.752 40.941 39.000 0.315 0.000 1.198 228 F HN 0.090 nan 8.300 nan 0.000 0.444 229 V N 3.563 123.691 119.914 0.356 0.000 2.482 229 V HA 0.601 4.721 4.120 0.000 0.000 0.295 229 V C -0.596 175.564 176.094 0.109 0.000 1.026 229 V CA -0.715 61.704 62.300 0.199 0.000 0.856 229 V CB 1.746 33.663 31.823 0.157 0.000 1.001 229 V HN 0.738 nan 8.190 nan 0.000 0.424 230 S N 3.140 118.883 115.700 0.071 0.000 2.568 230 S HA 1.012 5.482 4.470 0.000 0.000 0.293 230 S C -0.514 174.117 174.600 0.052 0.000 1.089 230 S CA -0.374 57.850 58.200 0.040 0.000 0.945 230 S CB 2.599 65.794 63.200 -0.008 0.000 1.077 230 S HN 1.745 nan 8.310 nan 0.000 0.485 231 A N 1.042 123.909 122.820 0.078 0.000 2.582 231 A HA 0.552 4.872 4.320 0.000 0.000 0.297 231 A C -1.246 176.432 177.584 0.157 0.000 1.059 231 A CA -0.854 51.247 52.037 0.107 0.000 0.705 231 A CB 0.658 19.713 19.000 0.091 0.000 1.279 231 A HN 0.808 nan 8.150 nan 0.000 0.404 232 D N 0.611 121.081 120.400 0.117 0.000 2.506 232 D HA 0.330 4.970 4.640 0.000 0.000 0.234 232 D C 1.479 177.815 176.300 0.060 0.000 1.143 232 D CA 2.439 56.483 54.000 0.075 0.000 0.871 232 D CB 0.670 41.499 40.800 0.047 0.000 1.190 232 D HN 1.670 nan 8.370 nan 0.000 0.459 233 G N 1.781 110.549 108.800 -0.053 0.000 2.189 233 G HA2 -0.228 3.732 3.960 0.000 0.000 0.267 233 G HA3 -0.228 3.732 3.960 0.000 0.000 0.267 233 G C 0.268 174.889 174.900 -0.466 0.000 0.975 233 G CA 0.442 45.404 45.100 -0.231 0.000 0.644 233 G HN 0.712 nan 8.290 nan 0.000 0.537 234 H N -0.599 118.479 119.070 0.013 0.000 2.865 234 H HA 0.477 5.033 4.556 0.000 0.000 0.372 234 H C 0.464 175.798 175.328 0.010 0.000 1.173 234 H CA -0.859 55.199 56.048 0.017 0.000 1.147 234 H CB 1.189 30.966 29.762 0.026 0.000 1.805 234 H HN 0.225 nan 8.280 nan 0.000 0.553 235 R N 0.864 121.450 120.500 0.143 0.000 2.615 235 R HA 0.172 4.512 4.340 0.000 0.000 0.270 235 R C 0.263 176.608 176.300 0.074 0.000 1.081 235 R CA -0.500 55.646 56.100 0.076 0.000 1.154 235 R CB 1.265 31.602 30.300 0.061 0.000 1.063 235 R HN 0.385 nan 8.270 nan 0.000 0.519 236 K N 2.152 122.570 120.400 0.029 0.000 2.297 236 K HA 0.101 4.421 4.320 0.000 0.000 0.286 236 K C -0.819 175.815 176.600 0.057 0.000 1.053 236 K CA -0.416 55.875 56.287 0.007 0.000 0.940 236 K CB 0.543 32.984 32.500 -0.097 0.000 1.019 236 K HN 0.224 nan 8.250 nan 0.000 0.475 237 L N 4.069 125.356 121.223 0.108 0.000 2.275 237 L HA 0.351 4.691 4.340 0.000 0.000 0.288 237 L C -0.979 176.070 176.870 0.298 0.000 1.046 237 L CA 0.396 55.334 54.840 0.163 0.000 0.805 237 L CB 1.687 43.828 42.059 0.137 0.000 1.193 237 L HN 0.579 nan 8.230 nan 0.000 0.426 238 T N 4.151 118.889 114.554 0.306 0.000 2.786 238 T HA 0.673 5.023 4.350 0.000 0.000 0.283 238 T C -0.306 174.541 174.700 0.247 0.000 0.992 238 T CA -0.312 62.035 62.100 0.412 0.000 0.954 238 T CB 1.280 70.411 68.868 0.439 0.000 0.934 238 T HN 0.838 nan 8.240 nan 0.000 0.440 239 T N 1.931 116.612 114.554 0.213 0.000 2.649 239 T HA 0.653 5.003 4.350 0.000 0.000 0.305 239 T C -2.125 172.624 174.700 0.082 0.000 1.409 239 T CA -0.606 61.572 62.100 0.129 0.000 1.021 239 T CB 1.583 70.523 68.868 0.120 0.000 1.726 239 T HN 0.828 nan 8.240 nan 0.000 0.475 240 Q N 0.460 120.259 119.800 -0.003 0.000 2.738 240 Q HA 0.690 5.030 4.340 0.000 0.000 0.301 240 Q C -1.678 174.193 176.000 -0.213 0.000 0.901 240 Q CA -1.097 54.669 55.803 -0.062 0.000 0.756 240 Q CB 1.301 29.932 28.738 -0.178 0.000 1.463 240 Q HN 0.873 nan 8.270 nan 0.000 0.432 241 I N -0.989 119.435 120.570 -0.243 0.000 2.689 241 I HA 0.619 4.789 4.170 0.000 0.000 0.299 241 I C -1.256 174.725 176.117 -0.225 0.000 1.059 241 I CA -1.041 60.020 61.300 -0.399 0.000 1.055 241 I CB 2.297 39.903 38.000 -0.657 0.000 1.243 241 I HN 0.527 nan 8.210 nan 0.000 0.425 242 N N 3.927 122.494 118.700 -0.221 0.000 2.400 242 N HA 0.354 5.094 4.740 0.000 0.000 0.288 242 N C -0.701 174.718 175.510 -0.152 0.000 1.024 242 N CA -0.484 52.467 53.050 -0.164 0.000 0.894 242 N CB 2.900 41.262 38.487 -0.208 0.000 1.173 242 N HN 0.425 nan 8.380 nan 0.000 0.487 243 V N 2.032 121.875 119.914 -0.117 0.000 2.479 243 V HA 0.123 4.243 4.120 0.000 0.000 0.281 243 V C 0.967 177.004 176.094 -0.094 0.000 1.031 243 V CA -0.650 61.591 62.300 -0.098 0.000 1.038 243 V CB 0.289 32.063 31.823 -0.082 0.000 0.981 243 V HN 0.705 nan 8.190 nan 0.000 0.478 244 A N 4.422 127.195 122.820 -0.078 0.000 2.483 244 A HA 0.522 4.842 4.320 0.000 0.000 0.238 244 A C 1.543 179.098 177.584 -0.048 0.000 1.070 244 A CA 0.587 52.588 52.037 -0.060 0.000 0.770 244 A CB -0.176 18.807 19.000 -0.028 0.000 1.008 244 A HN 2.093 nan 8.150 nan 0.000 0.497 245 G N 0.726 109.505 108.800 -0.036 0.000 2.194 245 G HA2 -0.207 3.753 3.960 0.000 0.000 0.236 245 G HA3 -0.207 3.753 3.960 0.000 0.000 0.236 245 G C 0.157 175.029 174.900 -0.046 0.000 0.987 245 G CA 0.338 45.418 45.100 -0.032 0.000 0.635 245 G HN 1.037 nan 8.290 nan 0.000 0.520 246 D N 1.236 121.601 120.400 -0.060 0.000 2.424 246 D HA 0.277 4.917 4.640 0.000 0.000 0.244 246 D C -0.556 175.699 176.300 -0.075 0.000 1.134 246 D CA -1.096 52.874 54.000 -0.050 0.000 0.881 246 D CB 1.338 42.116 40.800 -0.038 0.000 1.191 246 D HN 0.093 nan 8.370 nan 0.000 0.445 247 P HA -0.119 nan 4.420 nan 0.000 0.219 247 P C 0.091 177.117 177.300 -0.456 0.000 1.146 247 P CA 1.185 64.108 63.100 -0.296 0.000 0.808 247 P CB 0.040 31.508 31.700 -0.387 0.000 0.779 248 Y N -2.333 117.910 120.300 -0.094 0.000 2.607 248 Y HA 0.146 4.696 4.550 0.000 0.000 0.266 248 Y C 1.992 177.815 175.900 -0.129 0.000 1.178 248 Y CA 0.155 58.197 58.100 -0.096 0.000 1.226 248 Y CB -0.943 37.458 38.460 -0.100 0.000 1.144 248 Y HN -0.155 nan 8.280 nan 0.000 0.528 249 T N -0.560 113.930 114.554 -0.106 0.000 2.653 249 T HA -0.275 4.075 4.350 0.000 0.000 0.268 249 T C 0.665 175.063 174.700 -0.504 0.000 1.035 249 T CA 2.008 63.894 62.100 -0.357 0.000 1.154 249 T CB -0.388 68.155 68.868 -0.542 0.000 0.862 249 T HN 0.404 nan 8.240 nan 0.000 0.441 250 Y N 0.182 120.474 120.300 -0.013 0.000 2.658 250 Y HA 0.403 4.953 4.550 0.000 0.000 0.276 250 Y C 0.636 176.548 175.900 0.020 0.000 1.167 250 Y CA -0.768 57.328 58.100 -0.007 0.000 1.230 250 Y CB 0.385 38.836 38.460 -0.014 0.000 1.144 250 Y HN 0.080 nan 8.280 nan 0.000 0.529 251 D N 0.062 120.541 120.400 0.131 0.000 2.940 251 D HA 0.032 4.672 4.640 0.000 0.000 0.366 251 D C -1.011 175.431 176.300 0.237 0.000 1.446 251 D CA -0.219 53.898 54.000 0.194 0.000 0.780 251 D CB -0.042 40.885 40.800 0.212 0.000 1.206 251 D HN 0.067 nan 8.370 nan 0.000 0.454 252 D N -0.110 120.301 120.400 0.018 0.000 2.383 252 D HA -0.045 4.595 4.640 0.000 0.000 0.252 252 D C 1.327 177.407 176.300 -0.367 0.000 1.166 252 D CA -0.328 53.610 54.000 -0.102 0.000 0.879 252 D CB 0.335 40.999 40.800 -0.226 0.000 1.164 252 D HN 0.231 nan 8.370 nan 0.000 0.462 253 F N 2.996 122.689 119.950 -0.429 0.000 2.451 253 F HA 0.121 4.648 4.527 0.000 0.000 0.299 253 F C 1.390 176.779 175.800 -0.685 0.000 1.101 253 F CA 0.724 58.326 58.000 -0.663 0.000 1.436 253 F CB -0.259 38.426 39.000 -0.525 0.000 1.074 253 F HN 0.291 nan 8.300 nan 0.000 0.553 254 A N -1.125 120.910 122.820 -1.309 0.000 2.348 254 A HA 0.218 4.538 4.320 0.000 0.000 0.224 254 A C 0.134 177.484 177.584 -0.390 0.000 1.227 254 A CA -0.254 51.206 52.037 -0.962 0.000 0.885 254 A CB -1.301 17.171 19.000 -0.880 0.000 0.933 254 A HN 0.513 nan 8.150 nan 0.000 0.506 255 Y N -2.503 117.599 120.300 -0.329 0.000 3.225 255 Y HA -0.343 4.207 4.550 0.000 0.000 0.211 255 Y C 1.520 177.189 175.900 -0.385 0.000 1.223 255 Y CA 0.296 58.195 58.100 -0.336 0.000 1.284 255 Y CB -2.194 36.032 38.460 -0.391 0.000 1.367 255 Y HN 0.395 nan 8.280 nan 0.000 0.566 256 A N -1.602 121.099 122.820 -0.198 0.000 2.147 256 A HA 0.106 4.426 4.320 0.000 0.000 0.211 256 A C 1.226 178.736 177.584 -0.123 0.000 1.160 256 A CA 0.631 52.586 52.037 -0.137 0.000 0.781 256 A CB 0.014 18.910 19.000 -0.173 0.000 0.842 256 A HN 0.359 nan 8.150 nan 0.000 0.475 257 T N 2.324 116.786 114.554 -0.152 0.000 2.902 257 T HA 0.318 4.668 4.350 0.000 0.000 0.301 257 T C 0.087 174.765 174.700 -0.037 0.000 1.012 257 T CA 0.362 62.385 62.100 -0.128 0.000 1.151 257 T CB 0.259 69.018 68.868 -0.182 0.000 0.946 257 T HN 0.304 nan 8.240 nan 0.000 0.542 258 R N 2.018 122.514 120.500 -0.008 0.000 2.771 258 R HA 0.299 4.639 4.340 0.000 0.000 0.274 258 R C -0.408 175.935 176.300 0.073 0.000 0.987 258 R CA -0.870 55.264 56.100 0.056 0.000 0.908 258 R CB 1.735 32.075 30.300 0.066 0.000 1.213 258 R HN 0.657 nan 8.270 nan 0.000 0.468 259 E N 0.312 120.572 120.200 0.101 0.000 2.415 259 E HA 0.153 4.503 4.350 0.000 0.000 0.263 259 E C 0.652 177.304 176.600 0.088 0.000 0.995 259 E CA 1.108 57.571 56.400 0.105 0.000 0.915 259 E CB 0.587 30.341 29.700 0.089 0.000 0.951 259 E HN 0.880 nan 8.360 nan 0.000 0.449 260 G N 2.981 111.836 108.800 0.091 0.000 2.179 260 G HA2 -0.247 3.713 3.960 0.000 0.000 0.220 260 G HA3 -0.247 3.713 3.960 0.000 0.000 0.220 260 G C 0.626 175.613 174.900 0.144 0.000 0.990 260 G CA 0.037 45.205 45.100 0.113 0.000 0.646 260 G HN 0.518 nan 8.290 nan 0.000 0.517 261 L N 0.489 121.743 121.223 0.051 0.000 2.766 261 L HA 0.326 4.666 4.340 0.000 0.000 0.242 261 L C 0.712 177.479 176.870 -0.172 0.000 1.136 261 L CA -0.065 54.732 54.840 -0.072 0.000 0.933 261 L CB 0.971 42.981 42.059 -0.081 0.000 1.241 261 L HN 0.079 nan 8.230 nan 0.000 0.522 262 V N 1.674 121.538 119.914 -0.083 0.000 2.408 262 V HA 0.228 4.348 4.120 0.000 0.000 0.267 262 V C 0.172 176.227 176.094 -0.065 0.000 1.047 262 V CA -0.230 62.008 62.300 -0.103 0.000 0.937 262 V CB 1.595 33.380 31.823 -0.064 0.000 0.999 262 V HN -0.123 nan 8.190 nan 0.000 0.472 263 V N 4.208 124.059 119.914 -0.105 0.000 2.628 263 V HA 0.449 4.569 4.120 0.000 0.000 0.306 263 V C -0.326 175.744 176.094 -0.040 0.000 1.045 263 V CA -0.922 61.345 62.300 -0.056 0.000 0.905 263 V CB 2.248 34.013 31.823 -0.097 0.000 0.997 263 V HN 0.786 nan 8.190 nan 0.000 0.436 264 D N 3.046 123.440 120.400 -0.010 0.000 2.264 264 D HA 0.478 5.118 4.640 0.000 0.000 0.250 264 D C 0.007 176.298 176.300 -0.016 0.000 1.113 264 D CA 0.029 54.019 54.000 -0.016 0.000 0.871 264 D CB 2.070 42.865 40.800 -0.008 0.000 1.167 264 D HN 0.688 nan 8.370 nan 0.000 0.447 265 A N 2.627 125.432 122.820 -0.024 0.000 2.269 265 A HA 0.377 4.697 4.320 0.000 0.000 0.302 265 A C 0.080 177.636 177.584 -0.047 0.000 1.266 265 A CA -0.655 51.373 52.037 -0.014 0.000 0.894 265 A CB 0.448 19.446 19.000 -0.002 0.000 1.147 265 A HN 0.383 nan 8.150 nan 0.000 0.537 266 V N 3.882 123.754 119.914 -0.070 0.000 2.461 266 V HA 0.140 4.260 4.120 0.000 0.000 0.275 266 V C 0.313 176.196 176.094 -0.351 0.000 1.047 266 V CA -0.383 61.798 62.300 -0.197 0.000 0.955 266 V CB 1.012 32.711 31.823 -0.208 0.000 0.988 266 V HN 0.827 nan 8.190 nan 0.000 0.471 267 E N 4.365 124.362 120.200 -0.339 0.000 2.194 267 E HA 0.283 4.633 4.350 0.000 0.000 0.284 267 E C -0.538 175.755 176.600 -0.513 0.000 1.035 267 E CA -0.225 55.982 56.400 -0.322 0.000 0.836 267 E CB 0.581 30.189 29.700 -0.153 0.000 1.070 267 E HN 0.574 nan 8.360 nan 0.000 0.401 268 H N 1.512 120.335 119.070 -0.412 0.000 2.466 268 H HA 0.240 4.796 4.556 0.000 0.000 0.338 268 H C 0.863 176.023 175.328 -0.279 0.000 1.091 268 H CA -0.134 55.643 56.048 -0.452 0.000 1.207 268 H CB 1.569 30.769 29.762 -0.937 0.000 1.466 268 H HN 0.492 nan 8.280 nan 0.000 0.493 269 T N -2.085 112.467 114.554 -0.004 0.000 3.028 269 T HA -0.041 4.309 4.350 0.000 0.000 0.262 269 T C 0.375 175.110 174.700 0.058 0.000 0.916 269 T CA -0.486 61.634 62.100 0.032 0.000 0.873 269 T CB 0.293 69.170 68.868 0.015 0.000 1.232 269 T HN 0.634 nan 8.240 nan 0.000 0.529 270 D N 2.871 123.308 120.400 0.062 0.000 2.425 270 D HA 0.097 4.737 4.640 0.000 0.000 0.247 270 D C -1.904 174.441 176.300 0.075 0.000 1.147 270 D CA -1.232 52.804 54.000 0.061 0.000 0.879 270 D CB 1.699 42.535 40.800 0.059 0.000 1.179 270 D HN 0.007 nan 8.370 nan 0.000 0.456 271 P HA -0.180 nan 4.420 nan 0.000 0.219 271 P C 1.113 178.447 177.300 0.056 0.000 1.144 271 P CA 1.001 64.137 63.100 0.060 0.000 0.806 271 P CB 0.275 32.000 31.700 0.042 0.000 0.771 272 E N -1.014 119.216 120.200 0.050 0.000 2.122 272 E HA -0.006 4.344 4.350 0.000 0.000 0.190 272 E C 2.071 178.697 176.600 0.043 0.000 0.977 272 E CA 1.067 57.489 56.400 0.037 0.000 0.820 272 E CB -0.699 29.017 29.700 0.027 0.000 0.770 272 E HN 0.122 nan 8.360 nan 0.000 0.462 273 A N 1.229 124.088 122.820 0.066 0.000 1.898 273 A HA -0.110 4.211 4.320 0.000 0.000 0.216 273 A C 2.315 180.027 177.584 0.213 0.000 1.181 273 A CA 0.918 53.002 52.037 0.078 0.000 0.620 273 A CB -0.632 18.352 19.000 -0.026 0.000 0.819 273 A HN 0.177 nan 8.150 nan 0.000 0.442 274 I N -0.551 120.173 120.570 0.257 0.000 2.208 274 I HA -0.310 3.860 4.170 0.000 0.000 0.245 274 I C 2.510 178.657 176.117 0.050 0.000 1.097 274 I CA 1.764 63.204 61.300 0.234 0.000 1.363 274 I CB -0.284 37.829 38.000 0.187 0.000 1.051 274 I HN 0.335 nan 8.210 nan 0.000 0.413 275 K N 0.632 121.050 120.400 0.031 0.000 2.044 275 K HA -0.027 4.293 4.320 0.000 0.000 0.204 275 K C 2.309 178.882 176.600 -0.046 0.000 1.049 275 K CA 1.124 57.404 56.287 -0.012 0.000 0.945 275 K CB -0.212 32.287 32.500 -0.002 0.000 0.724 275 K HN 0.250 nan 8.250 nan 0.000 0.440 276 A N 2.493 125.289 122.820 -0.039 0.000 1.852 276 A HA -0.171 4.149 4.320 0.000 0.000 0.217 276 A C 0.795 178.308 177.584 -0.118 0.000 1.215 276 A CA 1.382 53.380 52.037 -0.065 0.000 0.641 276 A CB -0.741 18.229 19.000 -0.050 0.000 0.838 276 A HN 0.325 nan 8.150 nan 0.000 0.450 277 N N 1.898 120.498 118.700 -0.167 0.000 2.405 277 N HA 0.079 4.819 4.740 0.000 0.000 0.260 277 N C -1.112 174.234 175.510 -0.274 0.000 1.152 277 N CA 0.004 52.882 53.050 -0.287 0.000 0.948 277 N CB 0.547 38.713 38.487 -0.534 0.000 1.111 277 N HN 0.316 nan 8.380 nan 0.000 0.485 278 D N 2.009 122.280 120.400 -0.216 0.000 2.891 278 D HA -0.032 4.608 4.640 0.000 0.000 0.223 278 D C 0.561 176.767 176.300 -0.158 0.000 1.109 278 D CA 0.494 54.397 54.000 -0.161 0.000 1.196 278 D CB -0.090 40.624 40.800 -0.144 0.000 1.188 278 D HN 0.166 nan 8.370 nan 0.000 0.442 279 V N 0.645 120.441 119.914 -0.196 0.000 3.134 279 V HA 0.092 4.212 4.120 0.000 0.000 0.313 279 V C 1.078 177.142 176.094 -0.050 0.000 1.069 279 V CA -0.483 61.721 62.300 -0.159 0.000 1.048 279 V CB 1.690 33.343 31.823 -0.283 0.000 1.119 279 V HN 0.015 nan 8.190 nan 0.000 0.461 280 E N 0.782 120.978 120.200 -0.007 0.000 2.548 280 E HA 0.493 4.843 4.350 0.000 0.000 0.206 280 E C 0.323 176.956 176.600 0.055 0.000 1.005 280 E CA 0.496 56.908 56.400 0.021 0.000 0.951 280 E CB 0.950 30.661 29.700 0.017 0.000 1.035 280 E HN 0.892 nan 8.360 nan 0.000 0.470 281 G N 0.636 109.492 108.800 0.093 0.000 2.321 281 G HA2 0.206 4.166 3.960 0.000 0.000 0.296 281 G HA3 0.206 4.166 3.960 0.000 0.000 0.296 281 G C -2.950 172.081 174.900 0.219 0.000 1.287 281 G CA -1.037 44.141 45.100 0.129 0.000 0.846 281 G HN -0.144 nan 8.290 nan 0.000 0.508 282 P HA 0.428 nan 4.420 nan 0.000 0.266 282 P C -1.074 176.377 177.300 0.250 0.000 1.195 282 P CA 0.403 63.630 63.100 0.211 0.000 0.768 282 P CB 0.422 32.224 31.700 0.169 0.000 0.838 283 F N -0.527 119.461 119.950 0.063 0.000 2.662 283 F HA 0.785 5.312 4.527 0.000 0.000 0.312 283 F C -1.594 174.240 175.800 0.057 0.000 1.113 283 F CA -1.690 56.247 58.000 -0.106 0.000 0.951 283 F CB 0.845 39.809 39.000 -0.060 0.000 1.344 283 F HN 0.424 nan 8.300 nan 0.000 0.462 284 A N 1.073 123.933 122.820 0.067 0.000 2.312 284 A HA 0.671 4.991 4.320 0.000 0.000 0.328 284 A C -1.011 176.728 177.584 0.259 0.000 1.158 284 A CA -0.540 51.549 52.037 0.086 0.000 0.821 284 A CB 1.221 20.311 19.000 0.150 0.000 1.170 284 A HN 0.932 nan 8.150 nan 0.000 0.490 285 E N 2.035 122.353 120.200 0.197 0.000 2.234 285 E HA 0.647 4.997 4.350 0.000 0.000 0.266 285 E C -1.467 175.216 176.600 0.138 0.000 0.877 285 E CA -0.466 56.112 56.400 0.297 0.000 0.758 285 E CB 1.180 31.181 29.700 0.502 0.000 1.170 285 E HN 0.675 nan 8.360 nan 0.000 0.415 286 M N 3.441 123.093 119.600 0.086 0.000 2.326 286 M HA 0.409 4.889 4.480 0.000 0.000 0.306 286 M C -1.242 174.991 176.300 -0.111 0.000 1.054 286 M CA -1.111 54.199 55.300 0.017 0.000 0.922 286 M CB 2.289 34.910 32.600 0.036 0.000 1.632 286 M HN 0.232 nan 8.290 nan 0.000 0.436 287 V N 3.160 123.012 119.914 -0.105 0.000 2.448 287 V HA 0.589 4.709 4.120 0.000 0.000 0.295 287 V C -1.374 174.787 176.094 0.112 0.000 1.025 287 V CA -0.523 61.647 62.300 -0.218 0.000 0.859 287 V CB 1.826 33.553 31.823 -0.160 0.000 0.988 287 V HN 0.708 nan 8.190 nan 0.000 0.431 288 F N 3.621 123.551 119.950 -0.034 0.000 2.653 288 F HA 0.534 5.061 4.527 0.000 0.000 0.327 288 F C -0.644 175.240 175.800 0.140 0.000 1.195 288 F CA -0.798 57.235 58.000 0.055 0.000 0.993 288 F CB 1.476 40.508 39.000 0.054 0.000 1.259 288 F HN 0.502 nan 8.300 nan 0.000 0.478 289 D N 5.854 126.018 120.400 -0.394 0.000 2.193 289 D HA 0.571 5.211 4.640 0.000 0.000 0.249 289 D C -0.914 175.082 176.300 -0.506 0.000 1.034 289 D CA -0.124 53.758 54.000 -0.195 0.000 0.902 289 D CB 2.433 43.335 40.800 0.171 0.000 1.182 289 D HN 0.312 nan 8.370 nan 0.000 0.436 290 L N 1.096 122.201 121.223 -0.197 0.000 2.365 290 L HA 0.401 4.741 4.340 0.000 0.000 0.273 290 L C 0.072 176.959 176.870 0.028 0.000 1.000 290 L CA -0.618 54.110 54.840 -0.187 0.000 0.819 290 L CB 1.770 43.743 42.059 -0.145 0.000 1.284 290 L HN 0.133 nan 8.230 nan 0.000 0.418 291 K N 3.052 123.467 120.400 0.026 0.000 2.323 291 K HA 0.694 5.014 4.320 0.000 0.000 0.259 291 K C -1.259 175.355 176.600 0.023 0.000 0.947 291 K CA -0.519 55.814 56.287 0.077 0.000 0.819 291 K CB 1.083 33.616 32.500 0.054 0.000 1.109 291 K HN 0.542 nan 8.250 nan 0.000 0.429 292 L N 2.642 123.853 121.223 -0.019 0.000 2.399 292 L HA 0.430 4.770 4.340 0.000 0.000 0.265 292 L C 0.594 177.511 176.870 0.078 0.000 1.089 292 L CA -0.868 53.958 54.840 -0.023 0.000 0.802 292 L CB 1.573 43.519 42.059 -0.187 0.000 1.180 292 L HN 0.768 nan 8.230 nan 0.000 0.454 293 T N -1.380 113.261 114.554 0.145 0.000 2.925 293 T HA 0.489 4.839 4.350 0.000 0.000 0.285 293 T C 0.054 174.903 174.700 0.247 0.000 1.021 293 T CA -1.012 61.190 62.100 0.170 0.000 1.042 293 T CB 1.576 70.501 68.868 0.095 0.000 1.037 293 T HN 0.441 nan 8.240 nan 0.000 0.481 294 R N 0.767 121.354 120.500 0.146 0.000 2.615 294 R HA 0.386 4.726 4.340 0.000 0.000 0.270 294 R C 0.242 176.539 176.300 -0.005 0.000 1.081 294 R CA -0.660 55.443 56.100 0.006 0.000 1.154 294 R CB 0.422 30.697 30.300 -0.042 0.000 1.063 294 R HN 0.575 nan 8.270 nan 0.000 0.519 295 L N 1.165 122.355 121.223 -0.054 0.000 2.483 295 L HA 0.059 4.399 4.340 0.000 0.000 0.275 295 L C 0.001 176.858 176.870 -0.021 0.000 1.220 295 L CA -0.146 54.676 54.840 -0.030 0.000 0.833 295 L CB 0.441 42.472 42.059 -0.046 0.000 1.102 295 L HN 0.266 nan 8.230 nan 0.000 0.490 296 V N 2.037 121.943 119.914 -0.012 0.000 2.334 296 V HA 0.070 4.191 4.120 0.000 0.000 0.267 296 V C -0.022 176.065 176.094 -0.013 0.000 1.040 296 V CA -0.379 61.916 62.300 -0.009 0.000 0.866 296 V CB 0.735 32.556 31.823 -0.004 0.000 1.019 296 V HN 0.805 nan 8.190 nan 0.000 0.468 297 D N 5.049 125.441 120.400 -0.015 0.000 2.740 297 D HA -0.211 4.429 4.640 0.000 0.000 0.231 297 D C 1.355 177.646 176.300 -0.016 0.000 1.194 297 D CA 1.434 55.425 54.000 -0.014 0.000 0.673 297 D CB -0.690 40.104 40.800 -0.011 0.000 0.995 297 D HN 1.290 nan 8.370 nan 0.000 0.411 298 G N -1.727 107.060 108.800 -0.022 0.000 2.184 298 G HA2 -0.266 3.694 3.960 0.000 0.000 0.264 298 G HA3 -0.266 3.694 3.960 0.000 0.000 0.264 298 G C 0.438 175.326 174.900 -0.020 0.000 0.975 298 G CA 0.967 46.053 45.100 -0.023 0.000 0.642 298 G HN 1.254 nan 8.290 nan 0.000 0.536 299 V N -3.257 116.647 119.914 -0.017 0.000 2.925 299 V HA 0.779 4.899 4.120 0.000 0.000 0.311 299 V C -0.575 175.513 176.094 -0.011 0.000 1.104 299 V CA -1.124 61.167 62.300 -0.014 0.000 0.954 299 V CB 2.281 34.097 31.823 -0.012 0.000 1.022 299 V HN 0.097 nan 8.190 nan 0.000 0.427 300 D N 2.753 123.147 120.400 -0.010 0.000 2.402 300 D HA 0.140 4.780 4.640 0.000 0.000 0.235 300 D C 1.126 177.422 176.300 -0.006 0.000 1.226 300 D CA 0.333 54.330 54.000 -0.005 0.000 0.918 300 D CB 0.423 41.218 40.800 -0.008 0.000 1.043 300 D HN 0.908 nan 8.370 nan 0.000 0.506 301 N N 1.981 120.680 118.700 -0.002 0.000 2.515 301 N HA -0.167 4.573 4.740 0.000 0.000 0.191 301 N C 0.613 176.121 175.510 -0.003 0.000 1.182 301 N CA 0.136 53.183 53.050 -0.004 0.000 0.879 301 N CB 0.178 38.663 38.487 -0.004 0.000 0.984 301 N HN 0.242 nan 8.380 nan 0.000 0.453 302 Q N -0.825 118.976 119.800 0.001 0.000 2.073 302 Q HA 0.211 4.551 4.340 0.000 0.000 0.215 302 Q C -0.440 175.564 176.000 0.007 0.000 0.776 302 Q CA -0.409 55.397 55.803 0.005 0.000 1.008 302 Q CB 0.036 28.782 28.738 0.013 0.000 1.196 302 Q HN 0.141 nan 8.270 nan 0.000 0.458 303 V N 0.424 120.334 119.914 -0.006 0.000 2.763 303 V HA 0.326 4.446 4.120 0.000 0.000 0.306 303 V C 0.352 176.438 176.094 -0.014 0.000 1.059 303 V CA -0.780 61.506 62.300 -0.023 0.000 1.138 303 V CB 0.989 32.784 31.823 -0.047 0.000 0.940 303 V HN 0.120 nan 8.190 nan 0.000 0.489 304 V N 3.079 122.987 119.914 -0.009 0.000 2.459 304 V HA 0.383 4.503 4.120 0.000 0.000 0.295 304 V C -0.296 175.796 176.094 -0.004 0.000 1.029 304 V CA -0.398 61.907 62.300 0.009 0.000 0.874 304 V CB 1.693 33.543 31.823 0.044 0.000 0.985 304 V HN 0.998 nan 8.190 nan 0.000 0.438 305 D N 5.692 126.092 120.400 -0.001 0.000 2.373 305 D HA 0.477 5.117 4.640 0.000 0.000 0.227 305 D C -0.187 176.122 176.300 0.016 0.000 1.091 305 D CA -0.416 53.584 54.000 -0.001 0.000 0.840 305 D CB 0.770 41.567 40.800 -0.005 0.000 1.060 305 D HN 0.723 nan 8.370 nan 0.000 0.502 306 R N 1.831 122.348 120.500 0.029 0.000 2.774 306 R HA 0.680 5.020 4.340 0.000 0.000 0.272 306 R C -2.894 173.433 176.300 0.045 0.000 1.000 306 R CA -1.907 54.215 56.100 0.036 0.000 0.906 306 R CB 0.385 30.713 30.300 0.048 0.000 1.227 306 R HN 0.034 nan 8.270 nan 0.000 0.468 307 P HA 0.111 nan 4.420 nan 0.000 0.263 307 P C -1.149 176.190 177.300 0.064 0.000 1.195 307 P CA -0.073 63.052 63.100 0.042 0.000 0.762 307 P CB 0.485 32.202 31.700 0.028 0.000 0.799 308 R N 2.423 122.972 120.500 0.082 0.000 2.574 308 R HA 0.408 4.748 4.340 0.000 0.000 0.288 308 R C -0.496 175.842 176.300 0.064 0.000 1.004 308 R CA -1.062 55.111 56.100 0.122 0.000 0.895 308 R CB 1.736 32.193 30.300 0.262 0.000 1.191 308 R HN 0.434 nan 8.270 nan 0.000 0.444 309 L N 2.253 123.498 121.223 0.038 0.000 2.525 309 L HA 0.228 4.568 4.340 0.000 0.000 0.278 309 L C -0.458 176.342 176.870 -0.116 0.000 1.218 309 L CA 0.382 55.196 54.840 -0.043 0.000 0.878 309 L CB 0.506 42.533 42.059 -0.052 0.000 1.127 309 L HN 0.822 nan 8.230 nan 0.000 0.492 310 A N 5.260 128.009 122.820 -0.119 0.000 2.371 310 A HA 0.768 5.088 4.320 0.000 0.000 0.311 310 A C -0.963 176.542 177.584 -0.132 0.000 1.068 310 A CA -0.489 51.488 52.037 -0.100 0.000 0.744 310 A CB 1.829 20.809 19.000 -0.034 0.000 1.239 310 A HN 0.518 nan 8.150 nan 0.000 0.435 311 V N 0.000 119.866 119.914 -0.081 0.000 2.409 311 V HA 0.000 4.120 4.120 0.000 0.000 0.244 311 V CA 0.000 62.257 62.300 -0.072 0.000 1.235 311 V CB 0.000 31.593 31.823 -0.383 0.000 1.184 311 V HN 0.000 nan 8.190 nan 0.000 0.556