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 1s08_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTTDDLAFDQ RHILHPYTSM TSPLPVYPVV SAEGCELILS DGRRLVDGMS DATA SEQUENCE SWWAAIHGYN HPQLNAAMKS QIDAMSHVMF GGITHAPAIE LCRKLVAMTP DATA SEQUENCE QPLECVFLAD SGSVAVEVAM KMALQYWQAK GEARQRFLTF RNGYHGNTFG DATA SEQUENCE AMSVCDPXXX XXXXXXXXXX XNLFAPAPQS RMDGEWDERD MVGFARLMAA DATA SEQUENCE HRHEIAAVII EPIVQGAGGM RMYHPEWLKR IRKICDREGI LLIADEIATG DATA SEQUENCE FGRTGKLFAC EHAEIAPDIL CLGXALTGGT MTLSATLTTR EVAETISNXX DATA SEQUENCE XXCFMHGPTF MGNPLACAAA NASLAILESG DWQQQVADIE VQLREQLAPA DATA SEQUENCE RDAEMVADVR VLGAIGVVET THPVNMAALQ KFFVEQGVWI RPFGKLIYLM DATA SEQUENCE PPYIILPQQL QRLTAAVNRA VQDETFFC 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 T N -2.225 112.324 114.554 -0.008 0.000 2.824 2 T HA 0.341 4.694 4.350 0.005 0.000 0.277 2 T C 1.233 175.936 174.700 0.006 0.000 0.975 2 T CA 0.286 62.385 62.100 -0.002 0.000 0.966 2 T CB 1.340 70.207 68.868 -0.002 0.000 1.054 2 T HN 0.806 nan 8.240 nan 0.000 0.533 3 T N -2.193 112.366 114.554 0.008 0.000 3.023 3 T HA -0.082 4.270 4.350 0.005 0.000 0.266 3 T C 1.464 176.182 174.700 0.030 0.000 1.093 3 T CA 1.507 63.615 62.100 0.012 0.000 1.129 3 T CB -0.717 68.154 68.868 0.006 0.000 0.899 3 T HN 0.719 nan 8.240 nan 0.000 0.491 4 D N 1.124 121.544 120.400 0.034 0.000 2.178 4 D HA -0.103 4.540 4.640 0.005 0.000 0.202 4 D C 1.704 178.058 176.300 0.089 0.000 0.974 4 D CA 1.048 55.083 54.000 0.058 0.000 0.841 4 D CB -0.338 40.488 40.800 0.043 0.000 0.953 4 D HN 0.319 nan 8.370 nan 0.000 0.478 5 D N -0.095 120.339 120.400 0.057 0.000 2.097 5 D HA -0.118 4.525 4.640 0.005 0.000 0.195 5 D C 2.216 178.588 176.300 0.119 0.000 0.989 5 D CA 0.679 54.718 54.000 0.066 0.000 0.827 5 D CB -0.239 40.573 40.800 0.020 0.000 0.966 5 D HN 0.334 nan 8.370 nan 0.000 0.456 6 L N 0.473 121.741 121.223 0.075 0.000 2.141 6 L HA -0.076 4.266 4.340 0.005 0.000 0.209 6 L C 2.478 179.394 176.870 0.076 0.000 1.094 6 L CA 0.884 55.759 54.840 0.059 0.000 0.763 6 L CB -0.436 41.628 42.059 0.008 0.000 0.908 6 L HN -0.029 nan 8.230 nan 0.000 0.437 7 A N -0.160 122.714 122.820 0.090 0.000 1.929 7 A HA -0.222 4.100 4.320 0.005 0.000 0.216 7 A C 2.154 179.818 177.584 0.133 0.000 1.176 7 A CA 1.051 53.137 52.037 0.083 0.000 0.628 7 A CB -0.658 18.388 19.000 0.077 0.000 0.816 7 A HN 0.374 nan 8.150 nan 0.000 0.444 8 F N 1.048 121.047 119.950 0.083 0.000 2.134 8 F HA -0.174 4.354 4.527 0.002 0.000 0.299 8 F C 1.903 177.808 175.800 0.175 0.000 1.097 8 F CA 2.061 60.160 58.000 0.165 0.000 1.264 8 F CB -0.267 38.795 39.000 0.103 0.000 1.001 8 F HN 0.424 nan 8.300 nan 0.000 0.479 9 D N -0.454 120.129 120.400 0.305 0.000 2.104 9 D HA -0.293 4.350 4.640 0.005 0.000 0.194 9 D C 2.230 178.591 176.300 0.102 0.000 0.994 9 D CA 1.741 55.881 54.000 0.233 0.000 0.830 9 D CB -0.306 40.626 40.800 0.219 0.000 0.959 9 D HN 0.467 nan 8.370 nan 0.000 0.452 10 Q N -0.620 119.200 119.800 0.032 0.000 2.084 10 Q HA -0.205 4.138 4.340 0.005 0.000 0.202 10 Q C 2.193 178.133 176.000 -0.101 0.000 0.978 10 Q CA 1.255 57.041 55.803 -0.027 0.000 0.844 10 Q CB 0.002 28.715 28.738 -0.041 0.000 0.898 10 Q HN 0.074 nan 8.270 nan 0.000 0.426 11 R N -1.178 119.202 120.500 -0.200 0.000 2.153 11 R HA -0.055 4.288 4.340 0.005 0.000 0.218 11 R C 1.133 177.013 176.300 -0.700 0.000 1.072 11 R CA 1.533 57.368 56.100 -0.442 0.000 0.990 11 R CB 0.199 30.183 30.300 -0.525 0.000 0.889 11 R HN 0.397 nan 8.270 nan 0.000 0.452 12 H N -1.867 117.010 119.070 -0.322 0.000 3.440 12 H HA 0.289 4.849 4.556 0.006 0.000 0.259 12 H C -0.194 175.062 175.328 -0.119 0.000 1.120 12 H CA -0.039 55.821 56.048 -0.313 0.000 1.191 12 H CB 1.104 30.443 29.762 -0.706 0.000 1.537 12 H HN 0.047 nan 8.280 nan 0.000 0.547 13 I N 2.630 123.236 120.570 0.061 0.000 2.354 13 I HA 0.127 4.300 4.170 0.005 0.000 0.286 13 I C -0.577 175.607 176.117 0.112 0.000 1.007 13 I CA -0.826 60.531 61.300 0.094 0.000 1.167 13 I CB 1.737 39.821 38.000 0.140 0.000 1.320 13 I HN -0.210 nan 8.210 nan 0.000 0.458 14 L N 6.992 128.241 121.223 0.043 0.000 2.426 14 L HA 0.248 4.591 4.340 0.005 0.000 0.271 14 L C 0.336 177.210 176.870 0.007 0.000 1.169 14 L CA 0.555 55.433 54.840 0.063 0.000 0.836 14 L CB -0.077 41.994 42.059 0.019 0.000 1.112 14 L HN 0.469 nan 8.230 nan 0.000 0.465 15 H N 1.840 120.946 119.070 0.061 0.000 2.731 15 H HA 0.400 4.959 4.556 0.005 0.000 0.368 15 H C -2.143 173.254 175.328 0.115 0.000 1.168 15 H CA -1.891 54.217 56.048 0.101 0.000 1.181 15 H CB 1.722 31.553 29.762 0.116 0.000 1.743 15 H HN 0.375 nan 8.280 nan 0.000 0.547 16 P HA -0.069 nan 4.420 nan 0.000 0.264 16 P C -0.723 176.759 177.300 0.303 0.000 1.183 16 P CA 0.368 63.624 63.100 0.261 0.000 0.763 16 P CB -0.118 31.822 31.700 0.400 0.000 0.807 17 Y N -0.658 119.693 120.300 0.084 0.000 2.976 17 Y HA -0.216 4.337 4.550 0.006 0.000 0.204 17 Y C 0.689 176.672 175.900 0.137 0.000 1.257 17 Y CA 1.023 59.178 58.100 0.092 0.000 0.856 17 Y CB -2.106 36.371 38.460 0.029 0.000 1.222 17 Y HN 0.349 nan 8.280 nan 0.000 0.442 18 T N -0.266 114.391 114.554 0.172 0.000 3.047 18 T HA 0.414 4.766 4.350 0.005 0.000 0.340 18 T C -0.555 174.202 174.700 0.095 0.000 1.421 18 T CA -0.200 61.992 62.100 0.153 0.000 1.090 18 T CB 1.347 70.321 68.868 0.177 0.000 1.292 18 T HN 0.334 nan 8.240 nan 0.000 0.480 19 S N 3.213 118.960 115.700 0.078 0.000 2.568 19 S HA 0.250 4.723 4.470 0.005 0.000 0.282 19 S C 1.264 175.883 174.600 0.032 0.000 1.338 19 S CA -0.431 57.797 58.200 0.047 0.000 1.045 19 S CB 0.338 63.561 63.200 0.039 0.000 0.873 19 S HN 0.673 nan 8.310 nan 0.000 0.516 20 M N 3.163 122.772 119.600 0.014 0.000 2.428 20 M HA 0.080 4.563 4.480 0.005 0.000 0.239 20 M C 1.467 177.754 176.300 -0.022 0.000 1.121 20 M CA 0.578 55.874 55.300 -0.006 0.000 1.019 20 M CB -0.908 31.681 32.600 -0.017 0.000 1.485 20 M HN 0.909 nan 8.290 nan 0.000 0.484 21 T N -4.832 109.716 114.554 -0.010 0.000 2.985 21 T HA 0.157 4.510 4.350 0.005 0.000 0.254 21 T C 0.974 175.668 174.700 -0.010 0.000 1.021 21 T CA 0.162 62.252 62.100 -0.015 0.000 0.957 21 T CB 0.194 69.056 68.868 -0.009 0.000 1.047 21 T HN 0.164 nan 8.240 nan 0.000 0.511 22 S N 2.528 118.228 115.700 0.000 0.000 2.598 22 S HA 0.420 4.893 4.470 0.005 0.000 0.209 22 S C -3.049 171.557 174.600 0.010 0.000 1.029 22 S CA -0.943 57.260 58.200 0.004 0.000 1.172 22 S CB 0.072 63.280 63.200 0.013 0.000 1.427 22 S HN 0.160 nan 8.310 nan 0.000 0.418 23 P HA 0.333 nan 4.420 nan 0.000 0.275 23 P C -0.280 177.012 177.300 -0.014 0.000 1.227 23 P CA -0.385 62.713 63.100 -0.003 0.000 0.781 23 P CB 0.678 32.365 31.700 -0.021 0.000 0.906 24 L N 3.431 124.650 121.223 -0.007 0.000 2.448 24 L HA 0.461 4.804 4.340 0.005 0.000 0.258 24 L C -1.838 174.998 176.870 -0.058 0.000 1.104 24 L CA -2.274 52.560 54.840 -0.011 0.000 0.800 24 L CB 0.006 42.083 42.059 0.030 0.000 1.241 24 L HN 0.227 nan 8.230 nan 0.000 0.472 25 P HA 0.065 nan 4.420 nan 0.000 0.267 25 P C -1.175 176.000 177.300 -0.208 0.000 1.200 25 P CA -0.114 62.870 63.100 -0.193 0.000 0.772 25 P CB 0.530 32.075 31.700 -0.259 0.000 0.855 26 V N 0.006 119.744 119.914 -0.293 0.000 2.823 26 V HA 0.550 4.672 4.120 0.005 0.000 0.312 26 V C -1.272 174.627 176.094 -0.326 0.000 1.072 26 V CA -1.014 61.165 62.300 -0.202 0.000 0.937 26 V CB 1.612 33.293 31.823 -0.237 0.000 1.013 26 V HN 0.281 nan 8.190 nan 0.000 0.430 27 Y N 3.185 123.463 120.300 -0.037 0.000 2.330 27 Y HA 0.670 5.223 4.550 0.005 0.000 0.336 27 Y C -2.011 173.814 175.900 -0.124 0.000 1.036 27 Y CA -2.335 55.721 58.100 -0.073 0.000 1.125 27 Y CB 1.418 39.831 38.460 -0.079 0.000 1.194 27 Y HN 0.539 nan 8.280 nan 0.000 0.469 28 P HA 0.184 nan 4.420 nan 0.000 0.281 28 P C -0.835 176.428 177.300 -0.063 0.000 1.286 28 P CA -0.093 62.991 63.100 -0.027 0.000 0.772 28 P CB 0.987 32.674 31.700 -0.021 0.000 0.862 29 V N 4.155 124.001 119.914 -0.113 0.000 2.532 29 V HA 0.163 4.286 4.120 0.005 0.000 0.295 29 V C 1.540 177.563 176.094 -0.119 0.000 1.041 29 V CA -0.311 61.893 62.300 -0.160 0.000 0.926 29 V CB 1.821 33.490 31.823 -0.257 0.000 0.992 29 V HN 0.468 nan 8.190 nan 0.000 0.457 30 V N 0.778 120.625 119.914 -0.112 0.000 3.455 30 V HA 0.421 4.544 4.120 0.005 0.000 0.250 30 V C 0.544 176.584 176.094 -0.089 0.000 1.230 30 V CA 0.867 63.117 62.300 -0.084 0.000 1.105 30 V CB 0.211 31.995 31.823 -0.065 0.000 0.850 30 V HN 0.902 nan 8.190 nan 0.000 0.461 31 S N -0.898 114.732 115.700 -0.117 0.000 2.703 31 S HA 0.905 5.378 4.470 0.005 0.000 0.273 31 S C -0.818 173.678 174.600 -0.173 0.000 1.178 31 S CA -0.161 57.972 58.200 -0.112 0.000 0.838 31 S CB 1.473 64.627 63.200 -0.076 0.000 1.178 31 S HN 1.872 nan 8.310 nan 0.000 0.494 32 A N 0.410 123.140 122.820 -0.151 0.000 2.594 32 A HA 0.830 5.153 4.320 0.005 0.000 0.296 32 A C -1.431 176.121 177.584 -0.052 0.000 1.061 32 A CA -0.438 51.473 52.037 -0.210 0.000 0.689 32 A CB 1.449 20.158 19.000 -0.485 0.000 1.280 32 A HN 1.311 nan 8.150 nan 0.000 0.406 33 E N 1.094 121.287 120.200 -0.012 0.000 2.352 33 E HA 0.572 4.924 4.350 0.005 0.000 0.280 33 E C 0.478 177.129 176.600 0.084 0.000 0.930 33 E CA -0.526 55.904 56.400 0.049 0.000 0.765 33 E CB 1.195 30.899 29.700 0.008 0.000 1.219 33 E HN 2.303 nan 8.360 nan 0.000 0.434 34 G N 1.568 110.429 108.800 0.101 0.000 2.660 34 G HA2 -0.417 3.546 3.960 0.005 0.000 0.321 34 G HA3 -0.417 3.546 3.960 0.005 0.000 0.321 34 G C 0.665 175.672 174.900 0.178 0.000 1.246 34 G CA 0.524 45.684 45.100 0.100 0.000 1.000 34 G HN 0.841 nan 8.290 nan 0.000 0.550 35 C N 2.330 121.708 119.300 0.129 0.000 2.778 35 C HA 0.543 5.006 4.460 0.005 0.000 0.294 35 C C 0.547 175.597 174.990 0.100 0.000 1.331 35 C CA -0.031 59.079 59.018 0.153 0.000 1.741 35 C CB -1.864 25.932 27.740 0.094 0.000 2.106 35 C HN 0.427 nan 8.230 nan 0.000 0.603 36 E N 0.566 120.790 120.200 0.040 0.000 2.212 36 E HA 0.502 4.855 4.350 0.005 0.000 0.268 36 E C -1.114 175.370 176.600 -0.193 0.000 0.902 36 E CA -0.400 55.964 56.400 -0.060 0.000 0.779 36 E CB 1.799 31.470 29.700 -0.049 0.000 1.172 36 E HN 0.316 nan 8.360 nan 0.000 0.409 37 L N 3.323 124.397 121.223 -0.248 0.000 2.309 37 L HA 0.525 4.867 4.340 0.005 0.000 0.282 37 L C -0.286 176.444 176.870 -0.233 0.000 1.036 37 L CA -0.776 53.854 54.840 -0.350 0.000 0.806 37 L CB 0.940 42.724 42.059 -0.457 0.000 1.220 37 L HN 0.408 nan 8.230 nan 0.000 0.429 38 I N 4.008 124.452 120.570 -0.211 0.000 2.339 38 I HA 0.317 4.490 4.170 0.005 0.000 0.290 38 I C -0.012 176.021 176.117 -0.140 0.000 0.994 38 I CA -0.385 60.829 61.300 -0.144 0.000 1.191 38 I CB 1.346 39.280 38.000 -0.111 0.000 1.343 38 I HN 0.391 nan 8.210 nan 0.000 0.458 39 L N 4.287 125.443 121.223 -0.111 0.000 2.456 39 L HA 0.281 4.623 4.340 0.005 0.000 0.257 39 L C 1.671 178.507 176.870 -0.056 0.000 1.162 39 L CA -0.168 54.621 54.840 -0.085 0.000 0.808 39 L CB 0.980 43.010 42.059 -0.049 0.000 1.136 39 L HN 0.606 nan 8.230 nan 0.000 0.466 40 S N 0.680 116.355 115.700 -0.041 0.000 2.380 40 S HA -0.216 4.257 4.470 0.005 0.000 0.229 40 S C 1.229 175.815 174.600 -0.024 0.000 1.043 40 S CA 2.040 60.221 58.200 -0.032 0.000 1.038 40 S CB -0.343 62.844 63.200 -0.022 0.000 0.872 40 S HN 0.929 nan 8.310 nan 0.000 0.456 41 D N -0.704 119.686 120.400 -0.015 0.000 2.349 41 D HA 0.211 4.854 4.640 0.005 0.000 0.224 41 D C 1.199 177.489 176.300 -0.016 0.000 1.029 41 D CA 0.926 54.919 54.000 -0.010 0.000 0.879 41 D CB -0.504 40.297 40.800 0.002 0.000 0.906 41 D HN 0.450 nan 8.370 nan 0.000 0.528 42 G N -0.043 108.741 108.800 -0.026 0.000 2.232 42 G HA2 -0.292 3.671 3.960 0.005 0.000 0.226 42 G HA3 -0.292 3.671 3.960 0.005 0.000 0.226 42 G C 0.386 175.265 174.900 -0.035 0.000 0.996 42 G CA -0.205 44.877 45.100 -0.030 0.000 0.626 42 G HN 0.416 nan 8.290 nan 0.000 0.509 43 R N 1.148 121.628 120.500 -0.032 0.000 2.522 43 R HA 0.340 4.683 4.340 0.005 0.000 0.284 43 R C 0.355 176.621 176.300 -0.057 0.000 1.032 43 R CA 0.212 56.289 56.100 -0.038 0.000 1.049 43 R CB 0.238 30.520 30.300 -0.031 0.000 0.956 43 R HN 0.350 nan 8.270 nan 0.000 0.422 44 R N 3.998 124.465 120.500 -0.055 0.000 2.294 44 R HA 0.384 4.727 4.340 0.005 0.000 0.319 44 R C -0.572 175.688 176.300 -0.066 0.000 0.984 44 R CA -0.549 55.511 56.100 -0.066 0.000 0.861 44 R CB 1.030 31.299 30.300 -0.052 0.000 1.104 44 R HN 0.341 nan 8.270 nan 0.000 0.451 45 L N 2.797 123.971 121.223 -0.083 0.000 2.362 45 L HA 0.429 4.772 4.340 0.005 0.000 0.275 45 L C -0.182 176.660 176.870 -0.045 0.000 0.998 45 L CA -1.342 53.462 54.840 -0.061 0.000 0.820 45 L CB 2.085 44.114 42.059 -0.050 0.000 1.270 45 L HN 0.288 nan 8.230 nan 0.000 0.415 46 V N 1.410 121.308 119.914 -0.027 0.000 2.485 46 V HA -0.039 4.084 4.120 0.005 0.000 0.287 46 V C 0.090 176.192 176.094 0.014 0.000 1.022 46 V CA 0.109 62.403 62.300 -0.010 0.000 1.067 46 V CB 0.991 32.802 31.823 -0.019 0.000 0.967 46 V HN 0.693 nan 8.190 nan 0.000 0.479 47 D N 4.148 124.576 120.400 0.048 0.000 2.295 47 D HA 0.390 5.033 4.640 0.005 0.000 0.248 47 D C 0.931 177.259 176.300 0.046 0.000 1.154 47 D CA 0.243 54.304 54.000 0.103 0.000 0.857 47 D CB 1.559 42.467 40.800 0.180 0.000 1.117 47 D HN 0.571 nan 8.370 nan 0.000 0.468 48 G N 3.100 111.881 108.800 -0.032 0.000 3.126 48 G HA2 0.009 3.972 3.960 0.005 0.000 0.224 48 G HA3 0.009 3.972 3.960 0.005 0.000 0.224 48 G C 0.849 175.665 174.900 -0.139 0.000 1.142 48 G CA -0.084 44.946 45.100 -0.117 0.000 0.759 48 G HN 0.446 nan 8.290 nan 0.000 0.550 49 M N -0.084 119.468 119.600 -0.080 0.000 2.331 49 M HA 0.247 4.730 4.480 0.005 0.000 0.266 49 M C 1.292 177.571 176.300 -0.036 0.000 1.055 49 M CA 0.005 55.232 55.300 -0.121 0.000 1.048 49 M CB -0.184 32.311 32.600 -0.175 0.000 1.460 49 M HN 0.088 nan 8.290 nan 0.000 0.519 50 S N 1.381 117.102 115.700 0.034 0.000 3.533 50 S HA -0.150 4.323 4.470 0.005 0.000 0.347 50 S C 0.493 175.137 174.600 0.074 0.000 1.101 50 S CA 0.681 58.894 58.200 0.021 0.000 1.009 50 S CB -1.934 61.248 63.200 -0.029 0.000 0.916 50 S HN 0.575 nan 8.310 nan 0.000 0.496 51 S N -0.603 115.161 115.700 0.106 0.000 3.559 51 S HA -0.207 4.266 4.470 0.005 0.000 0.369 51 S C 0.126 174.832 174.600 0.177 0.000 0.987 51 S CA 1.012 59.244 58.200 0.052 0.000 1.187 51 S CB -1.525 61.757 63.200 0.137 0.000 0.914 51 S HN 0.982 nan 8.310 nan 0.000 0.480 52 W N -1.707 119.656 121.300 0.105 0.000 4.611 52 W HA -0.218 4.444 4.660 0.004 0.000 0.433 52 W C 0.510 177.205 176.519 0.294 0.000 1.733 52 W CA 0.512 57.928 57.345 0.118 0.000 0.794 52 W CB -2.669 26.921 29.460 0.216 0.000 2.924 52 W HN 0.841 nan 8.180 nan 0.000 1.035 53 W N -3.104 118.356 121.300 0.267 0.000 0.689 53 W HA -0.402 4.261 4.660 0.004 0.000 0.218 53 W C 1.976 178.526 176.519 0.051 0.000 0.922 53 W CA 2.815 60.254 57.345 0.156 0.000 0.341 53 W CB -2.306 27.248 29.460 0.156 0.000 1.916 53 W HN 0.360 nan 8.180 nan 0.000 1.294 54 A N 0.528 123.519 122.820 0.285 0.000 1.908 54 A HA 0.268 4.591 4.320 0.005 0.000 0.218 54 A C 1.638 179.167 177.584 -0.092 0.000 1.181 54 A CA 2.204 54.302 52.037 0.102 0.000 0.627 54 A CB -1.021 18.053 19.000 0.123 0.000 0.818 54 A HN 0.926 nan 8.150 nan 0.000 0.445 55 A N 0.472 123.197 122.820 -0.159 0.000 3.091 55 A HA 0.476 4.799 4.320 0.005 0.000 0.264 55 A C 1.162 178.483 177.584 -0.438 0.000 1.673 55 A CA 0.065 51.881 52.037 -0.367 0.000 1.362 55 A CB -1.149 17.468 19.000 -0.639 0.000 1.137 55 A HN 0.768 nan 8.150 nan 0.000 0.617 56 I N -2.643 117.590 120.570 -0.562 0.000 2.614 56 I HA -0.107 4.065 4.170 0.005 0.000 0.258 56 I C 1.003 176.624 176.117 -0.828 0.000 1.189 56 I CA 1.106 61.854 61.300 -0.920 0.000 1.462 56 I CB -0.361 36.831 38.000 -1.348 0.000 1.092 56 I HN 0.479 nan 8.210 nan 0.000 0.442 57 H N 1.672 120.540 119.070 -0.337 0.000 2.505 57 H HA 0.435 4.994 4.556 0.004 0.000 0.289 57 H C 1.401 176.674 175.328 -0.092 0.000 1.052 57 H CA 0.374 56.323 56.048 -0.165 0.000 1.156 57 H CB -0.048 29.566 29.762 -0.246 0.000 1.507 57 H HN 0.552 nan 8.280 nan 0.000 0.548 58 G N 0.904 109.589 108.800 -0.190 0.000 2.525 58 G HA2 -0.277 3.686 3.960 0.005 0.000 0.248 58 G HA3 -0.277 3.686 3.960 0.005 0.000 0.248 58 G C -1.010 173.609 174.900 -0.468 0.000 1.238 58 G CA -0.244 44.696 45.100 -0.267 0.000 0.926 58 G HN 0.350 nan 8.290 nan 0.000 0.574 59 Y N -0.102 120.227 120.300 0.049 0.000 2.536 59 Y HA 0.667 5.219 4.550 0.004 0.000 0.347 59 Y C 1.009 176.934 175.900 0.042 0.000 1.000 59 Y CA -0.377 57.742 58.100 0.031 0.000 1.051 59 Y CB 1.719 40.173 38.460 -0.011 0.000 1.259 59 Y HN 0.708 nan 8.280 nan 0.000 0.468 60 N N 1.634 120.449 118.700 0.190 0.000 2.714 60 N HA -0.259 4.484 4.740 0.005 0.000 0.252 60 N C -0.739 174.829 175.510 0.097 0.000 1.014 60 N CA 0.553 53.670 53.050 0.112 0.000 0.735 60 N CB -0.957 37.574 38.487 0.074 0.000 0.924 60 N HN 0.728 nan 8.380 nan 0.000 0.540 61 H N 0.846 119.930 119.070 0.023 0.000 2.722 61 H HA 0.123 4.682 4.556 0.004 0.000 0.328 61 H C -1.328 173.994 175.328 -0.011 0.000 1.067 61 H CA -1.054 54.995 56.048 0.002 0.000 1.447 61 H CB 1.270 31.024 29.762 -0.015 0.000 1.469 61 H HN 0.102 nan 8.280 nan 0.000 0.544 62 P HA -0.154 nan 4.420 nan 0.000 0.216 62 P C 1.139 178.513 177.300 0.123 0.000 1.150 62 P CA 1.297 64.403 63.100 0.011 0.000 0.837 62 P CB 0.364 32.014 31.700 -0.082 0.000 0.786 63 Q N -0.878 119.111 119.800 0.315 0.000 2.172 63 Q HA -0.004 4.338 4.340 0.005 0.000 0.200 63 Q C 2.336 178.368 176.000 0.054 0.000 0.964 63 Q CA 0.910 56.805 55.803 0.153 0.000 0.855 63 Q CB -0.371 28.434 28.738 0.111 0.000 0.918 63 Q HN 0.295 nan 8.270 nan 0.000 0.444 64 L N 0.338 121.596 121.223 0.059 0.000 2.095 64 L HA -0.131 4.212 4.340 0.005 0.000 0.204 64 L C 1.843 178.725 176.870 0.019 0.000 1.080 64 L CA 0.583 55.415 54.840 -0.014 0.000 0.759 64 L CB -0.460 41.576 42.059 -0.037 0.000 0.914 64 L HN 0.183 nan 8.230 nan 0.000 0.439 65 N N 0.788 119.519 118.700 0.051 0.000 2.069 65 N HA -0.175 4.568 4.740 0.005 0.000 0.191 65 N C 1.894 177.416 175.510 0.020 0.000 1.031 65 N CA 1.723 54.793 53.050 0.033 0.000 0.852 65 N CB -0.418 38.091 38.487 0.037 0.000 1.018 65 N HN 0.309 nan 8.380 nan 0.000 0.423 66 A N 0.679 123.513 122.820 0.023 0.000 1.877 66 A HA 0.031 4.354 4.320 0.005 0.000 0.216 66 A C 2.323 179.912 177.584 0.007 0.000 1.186 66 A CA 2.032 54.077 52.037 0.014 0.000 0.620 66 A CB -1.004 18.005 19.000 0.015 0.000 0.822 66 A HN 0.324 nan 8.150 nan 0.000 0.443 67 A N -0.688 122.134 122.820 0.003 0.000 1.902 67 A HA -0.112 4.211 4.320 0.005 0.000 0.217 67 A C 2.260 179.841 177.584 -0.004 0.000 1.181 67 A CA 1.827 53.862 52.037 -0.004 0.000 0.623 67 A CB -0.523 18.468 19.000 -0.014 0.000 0.818 67 A HN 0.535 nan 8.150 nan 0.000 0.443 68 M N -0.951 118.646 119.600 -0.004 0.000 2.175 68 M HA -0.116 4.367 4.480 0.005 0.000 0.264 68 M C 2.112 178.411 176.300 -0.002 0.000 1.063 68 M CA 1.424 56.721 55.300 -0.004 0.000 1.119 68 M CB -0.225 32.373 32.600 -0.003 0.000 1.377 68 M HN 0.313 nan 8.290 nan 0.000 0.415 69 K N -0.408 119.992 120.400 0.001 0.000 2.062 69 K HA -0.038 4.284 4.320 0.005 0.000 0.205 69 K C 2.142 178.742 176.600 0.000 0.000 1.051 69 K CA 1.332 57.620 56.287 0.001 0.000 0.941 69 K CB -0.067 32.435 32.500 0.003 0.000 0.719 69 K HN 0.183 nan 8.250 nan 0.000 0.440 70 S N 1.236 116.936 115.700 0.001 0.000 2.356 70 S HA -0.196 4.277 4.470 0.005 0.000 0.223 70 S C 1.947 176.545 174.600 -0.002 0.000 1.032 70 S CA 1.323 59.524 58.200 0.001 0.000 1.005 70 S CB -0.198 63.003 63.200 0.002 0.000 0.867 70 S HN 0.245 nan 8.310 nan 0.000 0.449 71 Q N 1.271 121.068 119.800 -0.004 0.000 2.124 71 Q HA 0.037 4.380 4.340 0.005 0.000 0.202 71 Q C 1.803 177.796 176.000 -0.010 0.000 0.977 71 Q CA 1.388 57.185 55.803 -0.010 0.000 0.850 71 Q CB -0.548 28.182 28.738 -0.013 0.000 0.901 71 Q HN 0.596 nan 8.270 nan 0.000 0.429 72 I N 0.469 121.036 120.570 -0.005 0.000 2.286 72 I HA -0.266 3.906 4.170 0.005 0.000 0.248 72 I C 1.375 177.491 176.117 -0.001 0.000 1.115 72 I CA 1.267 62.566 61.300 -0.001 0.000 1.392 72 I CB -0.276 37.724 38.000 0.001 0.000 1.065 72 I HN 0.182 nan 8.210 nan 0.000 0.418 73 D N 0.896 121.295 120.400 -0.002 0.000 2.178 73 D HA -0.113 4.530 4.640 0.005 0.000 0.202 73 D C 2.131 178.429 176.300 -0.002 0.000 0.974 73 D CA 1.420 55.420 54.000 -0.001 0.000 0.841 73 D CB -0.040 40.760 40.800 0.000 0.000 0.953 73 D HN 0.373 nan 8.370 nan 0.000 0.478 74 A N 0.477 123.294 122.820 -0.005 0.000 1.831 74 A HA 0.213 4.536 4.320 0.005 0.000 0.213 74 A C 1.057 178.632 177.584 -0.015 0.000 1.223 74 A CA 1.197 53.229 52.037 -0.009 0.000 0.604 74 A CB -0.033 18.960 19.000 -0.011 0.000 0.878 74 A HN 0.323 nan 8.150 nan 0.000 0.450 75 M N -3.641 115.945 119.600 -0.025 0.000 2.366 75 M HA 0.392 4.875 4.480 0.005 0.000 0.287 75 M C -0.148 176.135 176.300 -0.028 0.000 1.083 75 M CA -0.146 55.138 55.300 -0.027 0.000 0.934 75 M CB 1.417 33.986 32.600 -0.050 0.000 1.852 75 M HN -0.052 nan 8.290 nan 0.000 0.502 76 S N 0.204 115.911 115.700 0.011 0.000 2.362 76 S HA 0.040 4.512 4.470 0.005 0.000 0.221 76 S C 0.082 174.743 174.600 0.103 0.000 1.032 76 S CA 1.463 59.688 58.200 0.041 0.000 0.973 76 S CB -0.008 63.225 63.200 0.056 0.000 0.849 76 S HN 0.849 nan 8.310 nan 0.000 0.465 77 H N -1.206 117.867 119.070 0.005 0.000 2.961 77 H HA 0.700 5.259 4.556 0.004 0.000 0.371 77 H C -1.454 173.880 175.328 0.010 0.000 1.190 77 H CA -0.458 55.609 56.048 0.032 0.000 1.138 77 H CB 1.841 31.700 29.762 0.163 0.000 1.816 77 H HN 0.030 nan 8.280 nan 0.000 0.551 78 V N 5.447 124.848 119.914 -0.856 0.000 3.077 78 V HA 0.318 4.441 4.120 0.005 0.000 0.299 78 V C -0.520 175.164 176.094 -0.683 0.000 1.276 78 V CA -0.845 61.120 62.300 -0.559 0.000 0.993 78 V CB 1.826 33.526 31.823 -0.205 0.000 1.076 78 V HN 1.038 nan 8.190 nan 0.000 0.434 79 M N 3.944 123.355 119.600 -0.315 0.000 2.250 79 M HA 0.333 4.816 4.480 0.005 0.000 0.325 79 M C -0.180 176.193 176.300 0.122 0.000 1.084 79 M CA 0.666 55.927 55.300 -0.064 0.000 1.161 79 M CB 0.186 32.776 32.600 -0.017 0.000 1.481 79 M HN 0.608 nan 8.290 nan 0.000 0.449 80 F N 1.031 120.968 119.950 -0.021 0.000 2.749 80 F HA 0.403 4.932 4.527 0.004 0.000 0.300 80 F C 1.183 176.964 175.800 -0.031 0.000 1.103 80 F CA -0.652 57.340 58.000 -0.013 0.000 1.342 80 F CB 0.060 39.057 39.000 -0.005 0.000 1.098 80 F HN 0.785 nan 8.300 nan 0.000 0.586 81 G N -0.209 108.621 108.800 0.049 0.000 2.396 81 G HA2 0.398 4.361 3.960 0.005 0.000 0.292 81 G HA3 0.398 4.361 3.960 0.005 0.000 0.292 81 G C 1.065 175.923 174.900 -0.070 0.000 1.106 81 G CA 0.180 45.264 45.100 -0.027 0.000 1.055 81 G HN 0.703 nan 8.290 nan 0.000 0.424 82 G N 1.585 110.309 108.800 -0.127 0.000 2.162 82 G HA2 -0.261 3.702 3.960 0.005 0.000 0.260 82 G HA3 -0.261 3.702 3.960 0.005 0.000 0.260 82 G C 0.221 175.042 174.900 -0.133 0.000 0.976 82 G CA 0.515 45.544 45.100 -0.117 0.000 0.655 82 G HN 0.785 nan 8.290 nan 0.000 0.533 83 I N -0.556 119.901 120.570 -0.188 0.000 2.769 83 I HA 0.675 4.847 4.170 0.005 0.000 0.298 83 I C -0.078 175.894 176.117 -0.241 0.000 1.128 83 I CA -0.751 60.469 61.300 -0.133 0.000 1.031 83 I CB 2.644 40.634 38.000 -0.017 0.000 1.235 83 I HN 0.101 nan 8.210 nan 0.000 0.423 84 T N 2.449 116.923 114.554 -0.134 0.000 2.865 84 T HA 0.741 5.094 4.350 0.005 0.000 0.294 84 T C -1.611 173.089 174.700 0.000 0.000 1.119 84 T CA -0.448 61.551 62.100 -0.169 0.000 1.007 84 T CB 1.278 70.013 68.868 -0.220 0.000 1.225 84 T HN 0.816 nan 8.240 nan 0.000 0.515 85 H N -1.029 118.114 119.070 0.121 0.000 2.981 85 H HA 0.777 5.336 4.556 0.005 0.000 0.327 85 H C 0.797 176.169 175.328 0.074 0.000 1.342 85 H CA -0.352 55.745 56.048 0.081 0.000 1.123 85 H CB 0.672 30.480 29.762 0.077 0.000 1.851 85 H HN 0.580 nan 8.280 nan 0.000 0.531 86 A N 0.396 123.351 122.820 0.225 0.000 1.865 86 A HA -0.008 4.315 4.320 0.005 0.000 0.217 86 A C -0.580 177.098 177.584 0.156 0.000 1.191 86 A CA 1.960 54.080 52.037 0.138 0.000 0.623 86 A CB -1.865 17.191 19.000 0.092 0.000 0.826 86 A HN 0.687 nan 8.150 nan 0.000 0.444 87 P HA -0.175 nan 4.420 nan 0.000 0.215 87 P C 1.770 179.168 177.300 0.163 0.000 1.157 87 P CA 2.159 65.363 63.100 0.173 0.000 0.874 87 P CB -0.155 31.639 31.700 0.156 0.000 0.790 88 A N -0.951 121.997 122.820 0.213 0.000 1.902 88 A HA -0.176 4.147 4.320 0.005 0.000 0.217 88 A C 2.230 179.838 177.584 0.040 0.000 1.181 88 A CA 1.512 53.573 52.037 0.040 0.000 0.623 88 A CB -1.624 17.282 19.000 -0.157 0.000 0.818 88 A HN 0.111 nan 8.150 nan 0.000 0.443 89 I N -0.476 120.117 120.570 0.038 0.000 2.179 89 I HA -0.205 3.968 4.170 0.005 0.000 0.242 89 I C 2.458 178.601 176.117 0.043 0.000 1.088 89 I CA 1.226 62.548 61.300 0.037 0.000 1.357 89 I CB -0.351 37.664 38.000 0.026 0.000 1.051 89 I HN 0.244 nan 8.210 nan 0.000 0.409 90 E N 0.549 120.779 120.200 0.050 0.000 2.085 90 E HA -0.233 4.120 4.350 0.005 0.000 0.194 90 E C 2.085 178.710 176.600 0.042 0.000 0.994 90 E CA 1.185 57.611 56.400 0.043 0.000 0.801 90 E CB -0.476 29.249 29.700 0.042 0.000 0.743 90 E HN 0.324 nan 8.360 nan 0.000 0.453 91 L N 0.493 121.742 121.223 0.043 0.000 2.027 91 L HA -0.127 4.215 4.340 0.005 0.000 0.206 91 L C 2.292 179.194 176.870 0.052 0.000 1.074 91 L CA 1.671 56.536 54.840 0.040 0.000 0.745 91 L CB -0.762 41.316 42.059 0.032 0.000 0.898 91 L HN 0.075 nan 8.230 nan 0.000 0.433 92 C N -0.397 118.932 119.300 0.049 0.000 2.432 92 C HA -0.064 4.399 4.460 0.005 0.000 0.280 92 C C 2.797 177.818 174.990 0.051 0.000 1.353 92 C CA 0.568 59.617 59.018 0.051 0.000 1.766 92 C CB -1.096 26.673 27.740 0.049 0.000 1.924 92 C HN 0.504 nan 8.230 nan 0.000 0.509 93 R N 0.972 121.500 120.500 0.047 0.000 2.066 93 R HA -0.103 4.239 4.340 0.005 0.000 0.232 93 R C 2.278 178.613 176.300 0.058 0.000 1.131 93 R CA 1.293 57.420 56.100 0.045 0.000 0.955 93 R CB -0.183 30.141 30.300 0.040 0.000 0.851 93 R HN 0.564 nan 8.270 nan 0.000 0.432 94 K N 0.539 120.979 120.400 0.066 0.000 2.057 94 K HA -0.111 4.212 4.320 0.005 0.000 0.207 94 K C 2.127 178.799 176.600 0.121 0.000 1.049 94 K CA 1.181 57.520 56.287 0.087 0.000 0.931 94 K CB -0.151 32.397 32.500 0.080 0.000 0.714 94 K HN 0.134 nan 8.250 nan 0.000 0.440 95 L N 0.600 121.895 121.223 0.121 0.000 2.046 95 L HA -0.196 4.147 4.340 0.005 0.000 0.208 95 L C 2.352 179.268 176.870 0.078 0.000 1.077 95 L CA 0.953 55.875 54.840 0.137 0.000 0.747 95 L CB -0.481 41.648 42.059 0.117 0.000 0.896 95 L HN 0.014 nan 8.230 nan 0.000 0.432 96 V N -0.048 119.898 119.914 0.054 0.000 2.358 96 V HA -0.241 3.882 4.120 0.005 0.000 0.246 96 V C 2.710 178.827 176.094 0.037 0.000 1.047 96 V CA 1.764 64.081 62.300 0.028 0.000 1.035 96 V CB -0.754 31.083 31.823 0.023 0.000 0.658 96 V HN 0.466 nan 8.190 nan 0.000 0.452 97 A N 0.792 123.647 122.820 0.059 0.000 1.930 97 A HA -0.193 4.130 4.320 0.005 0.000 0.217 97 A C 2.237 179.876 177.584 0.092 0.000 1.175 97 A CA 2.074 54.150 52.037 0.066 0.000 0.627 97 A CB -0.454 18.587 19.000 0.067 0.000 0.815 97 A HN 0.663 nan 8.150 nan 0.000 0.443 98 M N -0.465 119.217 119.600 0.137 0.000 2.558 98 M HA 0.081 4.563 4.480 0.005 0.000 0.255 98 M C 0.649 177.103 176.300 0.258 0.000 1.113 98 M CA 1.090 56.518 55.300 0.213 0.000 1.097 98 M CB -0.676 32.094 32.600 0.282 0.000 1.426 98 M HN 0.312 nan 8.290 nan 0.000 0.488 99 T N -0.985 113.626 114.554 0.094 0.000 2.936 99 T HA 0.633 4.986 4.350 0.005 0.000 0.282 99 T C -2.738 171.940 174.700 -0.036 0.000 1.003 99 T CA -1.869 60.184 62.100 -0.078 0.000 1.005 99 T CB 0.723 69.423 68.868 -0.280 0.000 1.097 99 T HN -0.034 nan 8.240 nan 0.000 0.532 100 P HA 0.035 nan 4.420 nan 0.000 0.264 100 P C 0.834 178.114 177.300 -0.034 0.000 1.179 100 P CA 0.084 63.161 63.100 -0.038 0.000 0.763 100 P CB 0.435 32.101 31.700 -0.058 0.000 0.806 101 Q N 6.307 126.098 119.800 -0.015 0.000 2.082 101 Q HA -0.211 4.132 4.340 0.005 0.000 0.211 101 Q C -0.890 175.097 176.000 -0.022 0.000 1.002 101 Q CA 2.901 58.697 55.803 -0.011 0.000 0.868 101 Q CB -2.211 26.525 28.738 -0.004 0.000 0.931 101 Q HN 0.386 nan 8.270 nan 0.000 0.414 102 P HA -0.043 nan 4.420 nan 0.000 0.222 102 P C -0.395 176.875 177.300 -0.049 0.000 1.147 102 P CA 0.905 63.983 63.100 -0.037 0.000 0.790 102 P CB -0.039 31.636 31.700 -0.042 0.000 0.780 103 L N 1.197 122.383 121.223 -0.062 0.000 2.334 103 L HA 0.150 4.493 4.340 0.005 0.000 0.286 103 L C 1.165 178.004 176.870 -0.053 0.000 1.108 103 L CA 0.150 54.945 54.840 -0.076 0.000 0.875 103 L CB -0.122 41.868 42.059 -0.116 0.000 1.246 103 L HN 0.104 nan 8.230 nan 0.000 0.439 104 E N 0.325 120.502 120.200 -0.038 0.000 2.676 104 E HA 0.174 4.527 4.350 0.005 0.000 0.225 104 E C -0.330 176.265 176.600 -0.009 0.000 0.944 104 E CA -0.345 56.044 56.400 -0.019 0.000 1.156 104 E CB 0.527 30.219 29.700 -0.013 0.000 1.117 104 E HN 0.373 nan 8.360 nan 0.000 0.523 105 C N 1.750 121.042 119.300 -0.013 0.000 2.319 105 C HA 0.613 5.076 4.460 0.005 0.000 0.323 105 C C -0.111 174.891 174.990 0.020 0.000 1.277 105 C CA -0.640 58.380 59.018 0.005 0.000 1.517 105 C CB 1.014 28.753 27.740 -0.001 0.000 2.206 105 C HN 0.226 nan 8.230 nan 0.000 0.486 106 V N 3.738 123.681 119.914 0.048 0.000 2.448 106 V HA 0.431 4.554 4.120 0.005 0.000 0.295 106 V C -0.599 175.568 176.094 0.122 0.000 1.025 106 V CA -0.422 61.920 62.300 0.070 0.000 0.859 106 V CB 1.423 33.278 31.823 0.054 0.000 0.988 106 V HN 0.752 nan 8.190 nan 0.000 0.431 107 F N 5.802 125.765 119.950 0.021 0.000 2.347 107 F HA 0.629 5.159 4.527 0.004 0.000 0.366 107 F C -0.223 175.609 175.800 0.053 0.000 1.107 107 F CA -0.535 57.502 58.000 0.061 0.000 1.058 107 F CB 0.795 39.813 39.000 0.030 0.000 1.236 107 F HN 0.340 nan 8.300 nan 0.000 0.456 108 L N 6.049 127.207 121.223 -0.109 0.000 2.371 108 L HA 0.750 5.093 4.340 0.005 0.000 0.272 108 L C 0.186 177.074 176.870 0.030 0.000 1.124 108 L CA -0.339 54.482 54.840 -0.031 0.000 0.816 108 L CB 1.058 43.032 42.059 -0.141 0.000 1.129 108 L HN 0.740 nan 8.230 nan 0.000 0.448 109 A N 1.554 124.458 122.820 0.140 0.000 2.525 109 A HA 0.568 4.891 4.320 0.005 0.000 0.291 109 A C -0.486 177.177 177.584 0.131 0.000 1.268 109 A CA -0.400 51.761 52.037 0.207 0.000 0.712 109 A CB 0.983 20.168 19.000 0.308 0.000 1.320 109 A HN 0.740 nan 8.150 nan 0.000 0.456 110 D N -0.086 120.399 120.400 0.142 0.000 2.269 110 D HA 0.190 4.833 4.640 0.005 0.000 0.220 110 D C 0.985 177.333 176.300 0.079 0.000 0.962 110 D CA 1.242 55.299 54.000 0.096 0.000 0.884 110 D CB -0.084 40.775 40.800 0.098 0.000 1.023 110 D HN 0.604 nan 8.370 nan 0.000 0.484 111 S N -1.226 114.528 115.700 0.091 0.000 2.634 111 S HA 0.606 5.079 4.470 0.005 0.000 0.296 111 S C 1.298 175.939 174.600 0.068 0.000 1.104 111 S CA -0.476 57.769 58.200 0.076 0.000 0.920 111 S CB 1.688 64.933 63.200 0.076 0.000 1.111 111 S HN 0.105 nan 8.310 nan 0.000 0.493 112 G N 1.341 110.173 108.800 0.054 0.000 2.421 112 G HA2 -0.130 3.833 3.960 0.005 0.000 0.216 112 G HA3 -0.130 3.833 3.960 0.005 0.000 0.216 112 G C 1.360 176.259 174.900 -0.001 0.000 1.171 112 G CA 1.049 46.165 45.100 0.026 0.000 0.775 112 G HN 0.736 nan 8.290 nan 0.000 0.543 113 S N -0.008 115.693 115.700 0.002 0.000 2.374 113 S HA -0.146 4.327 4.470 0.005 0.000 0.227 113 S C 2.487 177.087 174.600 0.001 0.000 1.037 113 S CA 1.319 59.508 58.200 -0.018 0.000 1.024 113 S CB -0.352 62.856 63.200 0.014 0.000 0.861 113 S HN 0.181 nan 8.310 nan 0.000 0.456 114 V N 1.799 121.738 119.914 0.041 0.000 2.407 114 V HA -0.180 3.943 4.120 0.005 0.000 0.248 114 V C 2.583 178.675 176.094 -0.003 0.000 1.055 114 V CA 1.597 63.934 62.300 0.063 0.000 1.049 114 V CB -1.158 30.746 31.823 0.134 0.000 0.662 114 V HN 0.548 nan 8.190 nan 0.000 0.455 115 A N -0.421 122.401 122.820 0.004 0.000 1.933 115 A HA -0.137 4.186 4.320 0.005 0.000 0.218 115 A C 2.381 179.910 177.584 -0.092 0.000 1.175 115 A CA 1.893 53.914 52.037 -0.028 0.000 0.628 115 A CB -0.538 18.468 19.000 0.010 0.000 0.814 115 A HN 0.339 nan 8.150 nan 0.000 0.444 116 V N 0.275 120.136 119.914 -0.088 0.000 2.358 116 V HA -0.203 3.920 4.120 0.005 0.000 0.246 116 V C 2.463 178.470 176.094 -0.144 0.000 1.047 116 V CA 2.002 64.223 62.300 -0.132 0.000 1.035 116 V CB -0.658 31.083 31.823 -0.137 0.000 0.658 116 V HN 0.572 nan 8.190 nan 0.000 0.452 117 E N -0.069 120.073 120.200 -0.098 0.000 2.077 117 E HA -0.178 4.175 4.350 0.005 0.000 0.193 117 E C 2.317 178.873 176.600 -0.074 0.000 0.989 117 E CA 1.435 57.801 56.400 -0.056 0.000 0.800 117 E CB -0.300 29.420 29.700 0.033 0.000 0.746 117 E HN 0.472 nan 8.360 nan 0.000 0.452 118 V N 1.709 121.503 119.914 -0.200 0.000 2.295 118 V HA -0.283 3.840 4.120 0.005 0.000 0.246 118 V C 2.484 178.442 176.094 -0.226 0.000 1.049 118 V CA 1.885 64.008 62.300 -0.295 0.000 1.024 118 V CB -0.819 30.647 31.823 -0.594 0.000 0.648 118 V HN 0.275 nan 8.190 nan 0.000 0.447 119 A N -0.569 122.124 122.820 -0.212 0.000 1.908 119 A HA -0.273 4.049 4.320 0.005 0.000 0.218 119 A C 2.235 179.774 177.584 -0.075 0.000 1.181 119 A CA 2.433 54.361 52.037 -0.181 0.000 0.627 119 A CB -0.491 18.411 19.000 -0.162 0.000 0.818 119 A HN 0.516 nan 8.150 nan 0.000 0.445 120 M N -0.949 118.619 119.600 -0.054 0.000 2.099 120 M HA -0.152 4.331 4.480 0.005 0.000 0.262 120 M C 2.150 178.603 176.300 0.255 0.000 1.067 120 M CA 1.801 57.149 55.300 0.080 0.000 1.124 120 M CB -0.366 32.098 32.600 -0.225 0.000 1.353 120 M HN 0.295 nan 8.290 nan 0.000 0.410 121 K N 0.049 120.562 120.400 0.190 0.000 2.147 121 K HA -0.091 4.232 4.320 0.005 0.000 0.205 121 K C 1.923 178.710 176.600 0.312 0.000 1.049 121 K CA 1.308 57.776 56.287 0.300 0.000 0.936 121 K CB -0.142 32.592 32.500 0.391 0.000 0.722 121 K HN 0.338 nan 8.250 nan 0.000 0.446 122 M N -0.013 119.633 119.600 0.077 0.000 2.132 122 M HA -0.151 4.332 4.480 0.005 0.000 0.263 122 M C 2.344 178.653 176.300 0.015 0.000 1.065 122 M CA 1.565 56.782 55.300 -0.138 0.000 1.122 122 M CB -0.206 32.138 32.600 -0.426 0.000 1.365 122 M HN 0.216 nan 8.290 nan 0.000 0.411 123 A N 0.127 122.991 122.820 0.073 0.000 1.969 123 A HA -0.080 4.243 4.320 0.005 0.000 0.218 123 A C 2.033 179.758 177.584 0.235 0.000 1.169 123 A CA 1.184 53.288 52.037 0.113 0.000 0.635 123 A CB -0.735 18.371 19.000 0.176 0.000 0.810 123 A HN 0.441 nan 8.150 nan 0.000 0.445 124 L N -1.197 120.176 121.223 0.249 0.000 2.044 124 L HA -0.186 4.156 4.340 0.005 0.000 0.205 124 L C 2.859 179.863 176.870 0.223 0.000 1.075 124 L CA 1.356 56.340 54.840 0.240 0.000 0.747 124 L CB -0.590 41.608 42.059 0.232 0.000 0.903 124 L HN 0.433 nan 8.230 nan 0.000 0.435 125 Q N -0.994 118.930 119.800 0.207 0.000 2.170 125 Q HA -0.256 4.087 4.340 0.005 0.000 0.203 125 Q C 2.093 178.163 176.000 0.117 0.000 0.976 125 Q CA 1.774 57.679 55.803 0.169 0.000 0.858 125 Q CB -0.192 28.678 28.738 0.219 0.000 0.907 125 Q HN 0.450 nan 8.270 nan 0.000 0.433 126 Y N -0.453 119.819 120.300 -0.047 0.000 2.097 126 Y HA -0.287 4.265 4.550 0.004 0.000 0.282 126 Y C 1.529 177.276 175.900 -0.255 0.000 1.152 126 Y CA 1.913 59.878 58.100 -0.225 0.000 1.136 126 Y CB -0.513 37.706 38.460 -0.402 0.000 0.975 126 Y HN 0.128 nan 8.280 nan 0.000 0.498 127 W N 0.502 121.841 121.300 0.066 0.000 2.436 127 W HA -0.138 4.524 4.660 0.004 0.000 0.284 127 W C 2.665 179.143 176.519 -0.067 0.000 1.225 127 W CA 1.085 58.407 57.345 -0.037 0.000 1.271 127 W CB -0.339 29.143 29.460 0.036 0.000 1.114 127 W HN 0.140 nan 8.180 nan 0.000 0.559 128 Q N 0.848 120.751 119.800 0.173 0.000 2.167 128 Q HA -0.160 4.182 4.340 0.005 0.000 0.202 128 Q C 2.147 178.164 176.000 0.029 0.000 0.970 128 Q CA 1.729 57.591 55.803 0.099 0.000 0.855 128 Q CB -0.304 28.488 28.738 0.090 0.000 0.911 128 Q HN 0.279 nan 8.270 nan 0.000 0.438 129 A N 0.670 123.468 122.820 -0.037 0.000 2.119 129 A HA -0.084 4.239 4.320 0.005 0.000 0.217 129 A C 1.701 179.222 177.584 -0.105 0.000 1.153 129 A CA 0.873 52.861 52.037 -0.081 0.000 0.692 129 A CB -0.049 18.873 19.000 -0.129 0.000 0.799 129 A HN 0.287 nan 8.150 nan 0.000 0.458 130 K N -1.516 118.821 120.400 -0.106 0.000 2.367 130 K HA 0.257 4.580 4.320 0.005 0.000 0.194 130 K C 0.830 177.446 176.600 0.027 0.000 1.027 130 K CA 0.469 56.718 56.287 -0.063 0.000 1.075 130 K CB 0.290 32.739 32.500 -0.084 0.000 0.845 130 K HN 0.588 nan 8.250 nan 0.000 0.529 131 G N 2.473 111.299 108.800 0.043 0.000 2.171 131 G HA2 -0.238 3.725 3.960 0.005 0.000 0.238 131 G HA3 -0.238 3.725 3.960 0.005 0.000 0.238 131 G C -0.564 174.369 174.900 0.056 0.000 1.039 131 G CA -0.129 44.995 45.100 0.040 0.000 0.759 131 G HN 0.329 nan 8.290 nan 0.000 0.501 132 E N -0.392 119.870 120.200 0.104 0.000 2.183 132 E HA 0.604 4.957 4.350 0.005 0.000 0.271 132 E C 0.432 177.049 176.600 0.028 0.000 0.919 132 E CA -0.361 56.078 56.400 0.066 0.000 0.781 132 E CB 1.582 31.347 29.700 0.109 0.000 1.140 132 E HN 0.557 nan 8.360 nan 0.000 0.402 133 A N 4.389 127.185 122.820 -0.040 0.000 3.063 133 A HA 0.123 4.445 4.320 0.005 0.000 0.263 133 A C -0.026 177.500 177.584 -0.096 0.000 1.736 133 A CA -0.104 51.906 52.037 -0.045 0.000 1.408 133 A CB -0.473 18.506 19.000 -0.036 0.000 1.108 133 A HN 0.458 nan 8.150 nan 0.000 0.621 134 R N 1.066 121.474 120.500 -0.154 0.000 2.346 134 R HA 0.272 4.615 4.340 0.005 0.000 0.309 134 R C -0.041 176.152 176.300 -0.178 0.000 1.119 134 R CA -0.060 55.870 56.100 -0.282 0.000 1.112 134 R CB 0.653 30.535 30.300 -0.697 0.000 1.132 134 R HN 0.669 nan 8.270 nan 0.000 0.538 135 Q N 0.893 120.603 119.800 -0.150 0.000 2.189 135 Q HA 0.173 4.515 4.340 0.005 0.000 0.223 135 Q C 0.029 175.928 176.000 -0.169 0.000 0.828 135 Q CA 0.026 55.766 55.803 -0.105 0.000 0.967 135 Q CB 0.992 29.725 28.738 -0.010 0.000 1.139 135 Q HN 0.262 nan 8.270 nan 0.000 0.497 136 R N 0.063 120.408 120.500 -0.258 0.000 2.540 136 R HA 0.425 4.767 4.340 0.005 0.000 0.287 136 R C -0.933 175.114 176.300 -0.422 0.000 0.980 136 R CA -0.284 55.678 56.100 -0.229 0.000 0.966 136 R CB 0.987 31.177 30.300 -0.183 0.000 1.106 136 R HN -0.089 nan 8.270 nan 0.000 0.480 137 F N 1.660 121.519 119.950 -0.151 0.000 2.480 137 F HA 0.355 4.884 4.527 0.005 0.000 0.329 137 F C -0.073 175.568 175.800 -0.264 0.000 1.091 137 F CA -1.047 56.849 58.000 -0.173 0.000 0.972 137 F CB 1.383 40.284 39.000 -0.166 0.000 1.150 137 F HN 0.165 nan 8.300 nan 0.000 0.467 138 L N 2.820 123.998 121.223 -0.074 0.000 2.305 138 L HA 0.696 5.039 4.340 0.005 0.000 0.284 138 L C -0.290 176.519 176.870 -0.102 0.000 1.013 138 L CA 0.233 54.962 54.840 -0.184 0.000 0.819 138 L CB 1.292 43.201 42.059 -0.250 0.000 1.227 138 L HN 0.681 nan 8.230 nan 0.000 0.417 139 T N 3.792 118.239 114.554 -0.179 0.000 2.838 139 T HA 0.591 4.944 4.350 0.005 0.000 0.292 139 T C -0.592 174.127 174.700 0.031 0.000 1.113 139 T CA -0.493 61.574 62.100 -0.055 0.000 1.008 139 T CB 0.539 69.347 68.868 -0.100 0.000 1.259 139 T HN 0.298 nan 8.240 nan 0.000 0.520 140 F N 1.485 121.487 119.950 0.085 0.000 2.377 140 F HA 0.543 5.073 4.527 0.005 0.000 0.328 140 F C 1.509 177.408 175.800 0.166 0.000 1.094 140 F CA -1.361 56.673 58.000 0.057 0.000 1.093 140 F CB 1.013 39.950 39.000 -0.104 0.000 1.214 140 F HN 0.273 nan 8.300 nan 0.000 0.518 141 R N 1.079 121.657 120.500 0.129 0.000 2.615 141 R HA 0.089 4.432 4.340 0.005 0.000 0.270 141 R C 0.327 176.646 176.300 0.031 0.000 1.081 141 R CA -0.172 55.992 56.100 0.106 0.000 1.154 141 R CB 0.225 30.549 30.300 0.041 0.000 1.063 141 R HN 0.777 nan 8.270 nan 0.000 0.519 142 N N -1.359 117.352 118.700 0.017 0.000 2.909 142 N HA -0.135 4.607 4.740 0.005 0.000 0.242 142 N C -0.022 175.492 175.510 0.008 0.000 0.975 142 N CA 1.295 54.347 53.050 0.002 0.000 0.921 142 N CB -0.974 37.505 38.487 -0.014 0.000 1.112 142 N HN 0.834 nan 8.380 nan 0.000 0.581 143 G N -0.390 108.428 108.800 0.030 0.000 2.476 143 G HA2 0.427 4.389 3.960 0.005 0.000 0.269 143 G HA3 0.427 4.389 3.960 0.005 0.000 0.269 143 G C -1.076 173.783 174.900 -0.069 0.000 1.195 143 G CA -0.093 44.982 45.100 -0.041 0.000 0.843 143 G HN 0.225 nan 8.290 nan 0.000 0.545 144 Y N 0.691 120.715 120.300 -0.459 0.000 2.354 144 Y HA 0.457 5.009 4.550 0.004 0.000 0.330 144 Y C 0.003 175.539 175.900 -0.607 0.000 1.011 144 Y CA -1.095 56.776 58.100 -0.381 0.000 1.099 144 Y CB 1.516 39.837 38.460 -0.231 0.000 1.179 144 Y HN 0.613 nan 8.280 nan 0.000 0.442 145 H N 3.758 122.360 119.070 -0.780 0.000 3.230 145 H HA 0.504 5.063 4.556 0.004 0.000 0.259 145 H C 0.474 175.365 175.328 -0.728 0.000 1.195 145 H CA 0.366 56.038 56.048 -0.628 0.000 1.112 145 H CB 1.219 30.787 29.762 -0.323 0.000 1.638 145 H HN 0.854 nan 8.280 nan 0.000 0.624 146 G N 0.807 108.932 108.800 -1.124 0.000 2.351 146 G HA2 -0.173 3.789 3.960 0.005 0.000 0.353 146 G HA3 -0.173 3.789 3.960 0.005 0.000 0.353 146 G C -0.342 174.489 174.900 -0.114 0.000 1.358 146 G CA -0.540 44.269 45.100 -0.486 0.000 0.995 146 G HN 0.163 nan 8.290 nan 0.000 0.611 147 N N -0.590 118.160 118.700 0.082 0.000 2.395 147 N HA 0.128 4.871 4.740 0.005 0.000 0.175 147 N C 1.522 177.094 175.510 0.104 0.000 1.029 147 N CA 1.165 54.312 53.050 0.162 0.000 0.897 147 N CB -0.023 38.580 38.487 0.193 0.000 0.991 147 N HN 0.922 nan 8.380 nan 0.000 0.441 148 T N -1.879 112.722 114.554 0.079 0.000 2.748 148 T HA 0.027 4.380 4.350 0.005 0.000 0.304 148 T C 0.987 175.757 174.700 0.117 0.000 1.041 148 T CA -0.653 61.510 62.100 0.105 0.000 1.033 148 T CB 0.358 69.288 68.868 0.104 0.000 0.995 148 T HN 0.098 nan 8.240 nan 0.000 0.536 149 F N 1.646 121.613 119.950 0.029 0.000 2.043 149 F HA -0.074 4.456 4.527 0.005 0.000 0.297 149 F C 2.437 178.245 175.800 0.012 0.000 1.118 149 F CA 2.555 60.572 58.000 0.027 0.000 1.202 149 F CB -1.007 38.010 39.000 0.028 0.000 0.965 149 F HN 0.728 nan 8.300 nan 0.000 0.482 150 G N -0.757 108.175 108.800 0.221 0.000 2.404 150 G HA2 -0.188 3.775 3.960 0.005 0.000 0.215 150 G HA3 -0.188 3.775 3.960 0.005 0.000 0.215 150 G C 1.771 176.612 174.900 -0.097 0.000 1.174 150 G CA 0.796 45.932 45.100 0.059 0.000 0.780 150 G HN 0.658 nan 8.290 nan 0.000 0.537 151 A N 0.552 123.331 122.820 -0.067 0.000 1.978 151 A HA 0.021 4.344 4.320 0.005 0.000 0.220 151 A C 2.433 179.970 177.584 -0.080 0.000 1.170 151 A CA 1.754 53.731 52.037 -0.101 0.000 0.636 151 A CB -0.350 18.594 19.000 -0.093 0.000 0.810 151 A HN 0.396 nan 8.150 nan 0.000 0.448 152 M N 0.299 119.856 119.600 -0.072 0.000 2.296 152 M HA -0.119 4.364 4.480 0.005 0.000 0.265 152 M C 2.328 178.590 176.300 -0.065 0.000 1.064 152 M CA 1.532 56.800 55.300 -0.053 0.000 1.109 152 M CB -0.346 32.212 32.600 -0.071 0.000 1.396 152 M HN 0.647 nan 8.290 nan 0.000 0.430 153 S N 0.205 115.819 115.700 -0.142 0.000 2.474 153 S HA -0.044 4.429 4.470 0.005 0.000 0.235 153 S C 1.266 175.885 174.600 0.031 0.000 0.997 153 S CA 0.935 59.080 58.200 -0.091 0.000 0.949 153 S CB -0.754 62.352 63.200 -0.158 0.000 0.766 153 S HN 0.451 nan 8.310 nan 0.000 0.517 154 V N -1.444 118.473 119.914 0.004 0.000 3.085 154 V HA 0.479 4.602 4.120 0.005 0.000 0.345 154 V C 0.556 176.812 176.094 0.270 0.000 1.397 154 V CA -0.860 61.464 62.300 0.040 0.000 1.165 154 V CB -1.276 30.445 31.823 -0.170 0.000 1.153 154 V HN 0.592 nan 8.190 nan 0.000 0.495 155 C N 0.959 120.415 119.300 0.261 0.000 2.351 155 C HA 0.613 5.076 4.460 0.005 0.000 0.359 155 C C 0.535 175.631 174.990 0.177 0.000 1.193 155 C CA -0.327 58.817 59.018 0.209 0.000 2.270 155 C CB 0.950 28.770 27.740 0.133 0.000 2.369 155 C HN 0.756 nan 8.230 nan 0.000 0.553 156 D N 3.884 124.336 120.400 0.087 0.000 2.412 156 D HA 0.288 4.931 4.640 0.005 0.000 0.257 156 D C -1.608 174.616 176.300 -0.127 0.000 1.217 156 D CA -0.258 53.704 54.000 -0.063 0.000 0.897 156 D CB 0.680 41.461 40.800 -0.031 0.000 1.132 156 D HN 0.496 nan 8.370 nan 0.000 0.493 173 L N 0.927 121.899 121.223 -0.418 0.000 2.362 173 L HA 0.595 4.938 4.340 0.005 0.000 0.275 173 L C -1.176 175.402 176.870 -0.488 0.000 0.998 173 L CA -0.513 54.126 54.840 -0.334 0.000 0.820 173 L CB 1.137 42.988 42.059 -0.347 0.000 1.270 173 L HN 0.393 nan 8.230 nan 0.000 0.415 174 F N 2.001 121.922 119.950 -0.048 0.000 2.403 174 F HA 0.627 5.157 4.527 0.004 0.000 0.355 174 F C 0.626 176.426 175.800 0.001 0.000 1.119 174 F CA -0.545 57.446 58.000 -0.015 0.000 1.007 174 F CB 1.637 40.631 39.000 -0.010 0.000 1.194 174 F HN 0.476 nan 8.300 nan 0.000 0.443 175 A N 4.740 127.651 122.820 0.152 0.000 2.287 175 A HA 0.745 5.067 4.320 0.005 0.000 0.273 175 A C -2.480 175.188 177.584 0.140 0.000 1.091 175 A CA -1.637 50.499 52.037 0.166 0.000 0.817 175 A CB 0.047 19.217 19.000 0.283 0.000 1.069 175 A HN 0.410 nan 8.150 nan 0.000 0.492 176 P HA 0.300 nan 4.420 nan 0.000 0.270 176 P C -0.318 176.963 177.300 -0.032 0.000 1.223 176 P CA 0.083 63.219 63.100 0.060 0.000 0.785 176 P CB 0.433 32.182 31.700 0.081 0.000 0.923 177 A N 3.461 126.248 122.820 -0.055 0.000 2.462 177 A HA 0.326 4.649 4.320 0.005 0.000 0.243 177 A C -2.037 175.431 177.584 -0.193 0.000 1.076 177 A CA -1.091 50.859 52.037 -0.146 0.000 0.773 177 A CB -1.382 17.570 19.000 -0.079 0.000 1.010 177 A HN 0.399 nan 8.150 nan 0.000 0.493 178 P HA 0.089 nan 4.420 nan 0.000 0.260 178 P C 0.111 177.423 177.300 0.019 0.000 1.207 178 P CA 0.340 63.226 63.100 -0.357 0.000 0.780 178 P CB 0.406 31.523 31.700 -0.973 0.000 0.789 179 Q N 1.052 120.933 119.800 0.136 0.000 2.119 179 Q HA -0.043 4.300 4.340 0.005 0.000 0.201 179 Q C 0.466 176.548 176.000 0.137 0.000 0.972 179 Q CA 0.995 56.859 55.803 0.101 0.000 0.847 179 Q CB -0.146 28.626 28.738 0.056 0.000 0.903 179 Q HN 0.441 nan 8.270 nan 0.000 0.433 180 S N 0.869 116.695 115.700 0.210 0.000 2.564 180 S HA 0.210 4.683 4.470 0.005 0.000 0.278 180 S C -0.050 174.767 174.600 0.361 0.000 1.333 180 S CA -0.282 58.055 58.200 0.229 0.000 1.048 180 S CB 0.780 64.089 63.200 0.181 0.000 0.900 180 S HN 0.176 nan 8.310 nan 0.000 0.505 181 R N 1.056 121.736 120.500 0.301 0.000 2.536 181 R HA 0.327 4.670 4.340 0.005 0.000 0.279 181 R C 1.223 177.665 176.300 0.238 0.000 1.001 181 R CA -0.770 55.480 56.100 0.250 0.000 1.027 181 R CB 0.487 30.880 30.300 0.155 0.000 1.096 181 R HN 0.608 nan 8.270 nan 0.000 0.502 182 M N 1.407 121.067 119.600 0.101 0.000 2.067 182 M HA -0.152 4.331 4.480 0.005 0.000 0.260 182 M C 1.006 177.277 176.300 -0.048 0.000 1.069 182 M CA 2.006 57.272 55.300 -0.056 0.000 1.117 182 M CB -0.142 32.386 32.600 -0.120 0.000 1.334 182 M HN 0.565 nan 8.290 nan 0.000 0.407 183 D N 0.186 120.591 120.400 0.010 0.000 2.149 183 D HA -0.050 4.593 4.640 0.005 0.000 0.198 183 D C 1.232 177.569 176.300 0.062 0.000 0.990 183 D CA 1.527 55.542 54.000 0.025 0.000 0.839 183 D CB -0.344 40.478 40.800 0.036 0.000 0.948 183 D HN 0.528 nan 8.370 nan 0.000 0.460 184 G N -0.612 108.257 108.800 0.116 0.000 2.849 184 G HA2 0.475 4.438 3.960 0.005 0.000 0.174 184 G HA3 0.475 4.438 3.960 0.005 0.000 0.174 184 G C -0.259 174.793 174.900 0.254 0.000 1.370 184 G CA 0.222 45.414 45.100 0.152 0.000 1.040 184 G HN 0.247 nan 8.290 nan 0.000 0.582 185 E N -0.760 119.564 120.200 0.207 0.000 2.248 185 E HA 0.443 4.796 4.350 0.005 0.000 0.272 185 E C -0.701 176.012 176.600 0.190 0.000 1.008 185 E CA -1.090 55.434 56.400 0.205 0.000 0.856 185 E CB 1.032 30.797 29.700 0.107 0.000 1.120 185 E HN 0.541 nan 8.360 nan 0.000 0.397 186 W N 2.415 123.644 121.300 -0.119 0.000 2.287 186 W HA 0.432 5.095 4.660 0.004 0.000 0.313 186 W C -1.026 175.405 176.519 -0.148 0.000 1.267 186 W CA 0.058 57.227 57.345 -0.294 0.000 1.201 186 W CB 0.831 29.983 29.460 -0.513 0.000 1.196 186 W HN 0.713 nan 8.180 nan 0.000 0.536 187 D N 3.827 123.657 120.400 -0.951 0.000 2.502 187 D HA 0.067 4.710 4.640 0.005 0.000 0.249 187 D C 0.844 176.379 176.300 -1.275 0.000 1.092 187 D CA -0.250 53.272 54.000 -0.798 0.000 0.839 187 D CB 1.531 42.077 40.800 -0.424 0.000 1.264 187 D HN 0.264 nan 8.370 nan 0.000 0.511 188 E N 2.343 122.087 120.200 -0.759 0.000 2.338 188 E HA -0.092 4.261 4.350 0.005 0.000 0.197 188 E C 1.500 177.895 176.600 -0.341 0.000 1.007 188 E CA 0.402 56.531 56.400 -0.451 0.000 0.849 188 E CB 0.128 29.762 29.700 -0.110 0.000 0.774 188 E HN 0.528 nan 8.360 nan 0.000 0.506 189 R N 0.684 121.002 120.500 -0.302 0.000 2.189 189 R HA -0.121 4.222 4.340 0.005 0.000 0.223 189 R C 1.654 177.864 176.300 -0.150 0.000 1.092 189 R CA 0.784 56.780 56.100 -0.173 0.000 0.989 189 R CB 0.057 30.279 30.300 -0.131 0.000 0.876 189 R HN 0.033 nan 8.270 nan 0.000 0.457 190 D N 0.186 120.425 120.400 -0.268 0.000 2.149 190 D HA -0.182 4.461 4.640 0.005 0.000 0.198 190 D C 1.591 177.916 176.300 0.042 0.000 0.990 190 D CA 1.124 55.061 54.000 -0.104 0.000 0.839 190 D CB 0.142 40.770 40.800 -0.286 0.000 0.948 190 D HN 0.097 nan 8.370 nan 0.000 0.460 191 M N 0.193 119.690 119.600 -0.173 0.000 2.394 191 M HA -0.066 4.417 4.480 0.005 0.000 0.264 191 M C 2.357 178.724 176.300 0.113 0.000 1.073 191 M CA 0.387 55.638 55.300 -0.082 0.000 1.111 191 M CB -0.978 31.541 32.600 -0.136 0.000 1.401 191 M HN 0.065 nan 8.290 nan 0.000 0.448 192 V N -0.528 119.429 119.914 0.072 0.000 2.282 192 V HA -0.163 3.960 4.120 0.005 0.000 0.249 192 V C 2.138 178.312 176.094 0.133 0.000 1.057 192 V CA 2.493 64.842 62.300 0.082 0.000 1.032 192 V CB -1.744 30.104 31.823 0.041 0.000 0.645 192 V HN 0.397 nan 8.190 nan 0.000 0.447 193 G N -1.167 107.737 108.800 0.173 0.000 2.421 193 G HA2 -0.279 3.684 3.960 0.005 0.000 0.216 193 G HA3 -0.279 3.684 3.960 0.005 0.000 0.216 193 G C 1.559 176.604 174.900 0.241 0.000 1.171 193 G CA 1.050 46.260 45.100 0.183 0.000 0.775 193 G HN 0.619 nan 8.290 nan 0.000 0.543 194 F N 2.087 122.149 119.950 0.187 0.000 2.234 194 F HA 0.148 4.677 4.527 0.004 0.000 0.299 194 F C 2.761 178.639 175.800 0.131 0.000 1.087 194 F CA 1.154 59.268 58.000 0.191 0.000 1.340 194 F CB 0.144 39.354 39.000 0.350 0.000 1.031 194 F HN 0.228 nan 8.300 nan 0.000 0.500 195 A N 0.501 123.512 122.820 0.317 0.000 1.898 195 A HA -0.165 4.158 4.320 0.005 0.000 0.216 195 A C 2.352 179.981 177.584 0.075 0.000 1.181 195 A CA 1.438 53.580 52.037 0.174 0.000 0.620 195 A CB -0.775 18.303 19.000 0.129 0.000 0.819 195 A HN 0.413 nan 8.150 nan 0.000 0.442 196 R N -0.301 120.245 120.500 0.077 0.000 2.081 196 R HA -0.080 4.263 4.340 0.005 0.000 0.235 196 R C 1.980 178.294 176.300 0.024 0.000 1.131 196 R CA 1.579 57.702 56.100 0.040 0.000 0.960 196 R CB -0.397 29.934 30.300 0.053 0.000 0.856 196 R HN 0.527 nan 8.270 nan 0.000 0.436 197 L N 0.171 121.416 121.223 0.036 0.000 2.005 197 L HA -0.192 4.151 4.340 0.005 0.000 0.207 197 L C 2.728 179.617 176.870 0.031 0.000 1.072 197 L CA 1.232 56.111 54.840 0.065 0.000 0.744 197 L CB -0.358 41.682 42.059 -0.033 0.000 0.895 197 L HN 0.254 nan 8.230 nan 0.000 0.433 198 M N -0.002 119.523 119.600 -0.125 0.000 2.149 198 M HA -0.190 4.293 4.480 0.005 0.000 0.261 198 M C 2.180 178.411 176.300 -0.114 0.000 1.064 198 M CA 2.083 57.293 55.300 -0.149 0.000 1.102 198 M CB -0.378 32.125 32.600 -0.161 0.000 1.369 198 M HN 0.213 nan 8.290 nan 0.000 0.408 199 A N -0.522 122.244 122.820 -0.091 0.000 1.898 199 A HA 0.117 4.440 4.320 0.005 0.000 0.216 199 A C 2.304 179.778 177.584 -0.183 0.000 1.181 199 A CA 1.758 53.727 52.037 -0.114 0.000 0.620 199 A CB -1.320 17.639 19.000 -0.069 0.000 0.819 199 A HN 0.625 nan 8.150 nan 0.000 0.442 200 A N -1.662 121.021 122.820 -0.229 0.000 2.066 200 A HA 0.023 4.346 4.320 0.005 0.000 0.218 200 A C 1.452 178.618 177.584 -0.697 0.000 1.157 200 A CA 1.606 53.367 52.037 -0.460 0.000 0.670 200 A CB -0.475 18.193 19.000 -0.553 0.000 0.804 200 A HN 0.710 nan 8.150 nan 0.000 0.453 201 H N -2.037 116.949 119.070 -0.141 0.000 3.367 201 H HA 0.120 4.678 4.556 0.005 0.000 0.257 201 H C 1.630 176.829 175.328 -0.216 0.000 1.201 201 H CA 0.162 56.118 56.048 -0.153 0.000 1.102 201 H CB 0.283 29.959 29.762 -0.142 0.000 1.656 201 H HN 0.586 nan 8.280 nan 0.000 0.662 202 R N 0.150 120.523 120.500 -0.211 0.000 2.174 202 R HA -0.230 4.113 4.340 0.005 0.000 0.253 202 R C 0.517 176.644 176.300 -0.288 0.000 1.165 202 R CA 2.224 58.155 56.100 -0.280 0.000 0.984 202 R CB -0.741 29.329 30.300 -0.384 0.000 0.873 202 R HN 0.511 nan 8.270 nan 0.000 0.456 203 H N 0.465 119.468 119.070 -0.113 0.000 2.448 203 H HA 0.025 4.584 4.556 0.005 0.000 0.292 203 H C 1.178 176.389 175.328 -0.194 0.000 1.035 203 H CA 1.235 57.194 56.048 -0.148 0.000 1.349 203 H CB 0.251 29.948 29.762 -0.108 0.000 1.425 203 H HN 0.565 nan 8.280 nan 0.000 0.539 204 E N 0.837 121.007 120.200 -0.049 0.000 2.474 204 E HA 0.129 4.481 4.350 0.005 0.000 0.195 204 E C -0.222 176.239 176.600 -0.232 0.000 1.039 204 E CA -0.002 56.323 56.400 -0.123 0.000 0.881 204 E CB 0.490 30.155 29.700 -0.058 0.000 0.970 204 E HN 0.377 nan 8.360 nan 0.000 0.486 205 I N 1.754 122.169 120.570 -0.257 0.000 2.379 205 I HA 0.099 4.272 4.170 0.005 0.000 0.290 205 I C 1.088 176.959 176.117 -0.411 0.000 1.063 205 I CA -0.345 60.776 61.300 -0.299 0.000 1.351 205 I CB 1.352 39.218 38.000 -0.222 0.000 1.410 205 I HN 0.140 nan 8.210 nan 0.000 0.505 206 A N 5.679 128.234 122.820 -0.441 0.000 1.903 206 A HA 0.547 4.869 4.320 0.005 0.000 0.213 206 A C 0.986 178.567 177.584 -0.005 0.000 1.185 206 A CA 1.086 52.931 52.037 -0.320 0.000 0.628 206 A CB 0.107 18.873 19.000 -0.390 0.000 0.830 206 A HN 0.772 nan 8.150 nan 0.000 0.446 207 A N -1.931 120.795 122.820 -0.155 0.000 2.608 207 A HA 0.554 4.876 4.320 0.005 0.000 0.292 207 A C -1.322 176.304 177.584 0.071 0.000 1.066 207 A CA -0.363 51.698 52.037 0.040 0.000 0.676 207 A CB 0.736 19.820 19.000 0.140 0.000 1.277 207 A HN 0.424 nan 8.150 nan 0.000 0.413 208 V N 2.129 122.103 119.914 0.099 0.000 2.364 208 V HA 0.432 4.554 4.120 0.005 0.000 0.272 208 V C -0.099 176.053 176.094 0.097 0.000 1.036 208 V CA -0.148 62.227 62.300 0.124 0.000 0.880 208 V CB 1.071 33.032 31.823 0.229 0.000 0.991 208 V HN 0.711 nan 8.190 nan 0.000 0.460 209 I N 7.852 128.453 120.570 0.050 0.000 2.354 209 I HA 0.676 4.849 4.170 0.005 0.000 0.292 209 I C -0.486 175.609 176.117 -0.037 0.000 0.989 209 I CA -0.358 60.896 61.300 -0.076 0.000 1.188 209 I CB 0.690 38.529 38.000 -0.269 0.000 1.342 209 I HN 0.722 nan 8.210 nan 0.000 0.457 210 I N 2.981 123.569 120.570 0.032 0.000 2.994 210 I HA 0.538 4.711 4.170 0.005 0.000 0.306 210 I C -1.334 174.915 176.117 0.220 0.000 1.195 210 I CA -0.898 60.497 61.300 0.157 0.000 1.001 210 I CB 2.273 40.336 38.000 0.104 0.000 1.244 210 I HN 0.496 nan 8.210 nan 0.000 0.437 211 E N 4.850 125.189 120.200 0.232 0.000 2.194 211 E HA 0.332 4.685 4.350 0.005 0.000 0.284 211 E C -2.411 174.290 176.600 0.168 0.000 1.035 211 E CA -1.738 54.745 56.400 0.139 0.000 0.836 211 E CB 0.836 30.563 29.700 0.044 0.000 1.070 211 E HN 0.391 nan 8.360 nan 0.000 0.401 212 P HA -0.001 nan 4.420 nan 0.000 0.276 212 P C 0.698 177.914 177.300 -0.140 0.000 1.243 212 P CA -0.028 63.108 63.100 0.059 0.000 0.768 212 P CB 0.793 32.518 31.700 0.042 0.000 0.856 213 I N 0.344 120.568 120.570 -0.576 0.000 4.381 213 I HA -0.282 3.891 4.170 0.005 0.000 0.070 213 I C 0.434 176.185 176.117 -0.610 0.000 0.586 213 I CA 1.542 62.282 61.300 -0.933 0.000 1.055 213 I CB -2.079 35.625 38.000 -0.493 0.000 0.943 213 I HN 0.177 nan 8.210 nan 0.000 0.171 214 V N 3.540 123.323 119.914 -0.219 0.000 2.384 214 V HA 0.346 4.469 4.120 0.005 0.000 0.287 214 V C 0.388 176.502 176.094 0.032 0.000 1.020 214 V CA -0.435 61.835 62.300 -0.050 0.000 0.850 214 V CB 1.523 33.348 31.823 0.004 0.000 0.987 214 V HN 0.242 nan 8.190 nan 0.000 0.436 215 Q N 3.176 123.033 119.800 0.094 0.000 2.421 215 Q HA 0.364 4.707 4.340 0.005 0.000 0.242 215 Q C 1.109 177.137 176.000 0.047 0.000 1.024 215 Q CA -0.015 55.829 55.803 0.067 0.000 0.891 215 Q CB 1.759 30.544 28.738 0.078 0.000 1.222 215 Q HN 0.950 nan 8.270 nan 0.000 0.483 216 G N 1.809 110.630 108.800 0.034 0.000 2.752 216 G HA2 -0.197 3.766 3.960 0.005 0.000 0.209 216 G HA3 -0.197 3.766 3.960 0.005 0.000 0.209 216 G C 1.141 176.061 174.900 0.034 0.000 1.392 216 G CA 0.733 45.905 45.100 0.119 0.000 0.873 216 G HN 0.649 nan 8.290 nan 0.000 0.586 217 A N 0.143 122.946 122.820 -0.028 0.000 2.070 217 A HA 0.189 4.512 4.320 0.005 0.000 0.220 217 A C 2.429 179.923 177.584 -0.151 0.000 1.159 217 A CA 2.007 53.915 52.037 -0.214 0.000 0.656 217 A CB -0.652 17.948 19.000 -0.666 0.000 0.800 217 A HN 0.708 nan 8.150 nan 0.000 0.453 218 G N -2.255 106.511 108.800 -0.057 0.000 2.880 218 G HA2 0.372 4.335 3.960 0.005 0.000 0.209 218 G HA3 0.372 4.335 3.960 0.005 0.000 0.209 218 G C 0.836 175.731 174.900 -0.009 0.000 1.157 218 G CA 0.938 46.025 45.100 -0.022 0.000 0.779 218 G HN 1.315 nan 8.290 nan 0.000 0.539 219 G N -1.042 107.751 108.800 -0.010 0.000 4.511 219 G HA2 0.013 3.975 3.960 0.005 0.000 0.220 219 G HA3 0.013 3.975 3.960 0.005 0.000 0.220 219 G C 0.630 175.525 174.900 -0.009 0.000 0.733 219 G CA 0.120 45.219 45.100 -0.001 0.000 0.897 219 G HN 0.145 nan 8.290 nan 0.000 0.691 220 M N 0.546 120.135 119.600 -0.019 0.000 2.302 220 M HA -0.145 4.337 4.480 0.005 0.000 0.200 220 M C 0.407 176.723 176.300 0.027 0.000 0.366 220 M CA 0.801 56.091 55.300 -0.017 0.000 0.440 220 M CB -1.963 30.562 32.600 -0.124 0.000 1.475 220 M HN 0.518 nan 8.290 nan 0.000 0.905 221 R N -0.072 120.459 120.500 0.052 0.000 2.490 221 R HA 0.650 4.992 4.340 0.005 0.000 0.278 221 R C 0.316 176.673 176.300 0.094 0.000 1.069 221 R CA -0.118 56.030 56.100 0.080 0.000 1.080 221 R CB 0.748 31.106 30.300 0.097 0.000 1.030 221 R HN 0.352 nan 8.270 nan 0.000 0.491 222 M N 3.643 123.295 119.600 0.086 0.000 2.053 222 M HA 0.280 4.763 4.480 0.005 0.000 0.297 222 M C -1.285 175.065 176.300 0.082 0.000 0.921 222 M CA -0.776 54.533 55.300 0.016 0.000 0.918 222 M CB 1.268 33.856 32.600 -0.021 0.000 1.499 222 M HN 0.519 nan 8.290 nan 0.000 0.422 223 Y N -0.968 119.359 120.300 0.046 0.000 2.453 223 Y HA 0.577 5.130 4.550 0.004 0.000 0.326 223 Y C 0.173 176.188 175.900 0.192 0.000 1.186 223 Y CA -1.229 56.955 58.100 0.141 0.000 1.200 223 Y CB 0.543 39.078 38.460 0.125 0.000 1.247 223 Y HN 0.489 nan 8.280 nan 0.000 0.482 224 H N 3.301 122.628 119.070 0.428 0.000 2.928 224 H HA 0.086 4.645 4.556 0.005 0.000 0.338 224 H C -1.872 173.637 175.328 0.303 0.000 1.047 224 H CA -1.800 54.445 56.048 0.328 0.000 1.435 224 H CB 1.660 31.711 29.762 0.481 0.000 1.428 224 H HN 0.535 nan 8.280 nan 0.000 0.590 225 P HA -0.124 nan 4.420 nan 0.000 0.222 225 P C 1.246 178.664 177.300 0.196 0.000 1.147 225 P CA 0.976 64.167 63.100 0.152 0.000 0.790 225 P CB 0.352 32.064 31.700 0.020 0.000 0.780 226 E N -0.991 119.339 120.200 0.216 0.000 2.171 226 E HA -0.207 4.146 4.350 0.005 0.000 0.197 226 E C 1.674 178.058 176.600 -0.359 0.000 0.997 226 E CA 1.358 57.521 56.400 -0.394 0.000 0.810 226 E CB -0.955 27.930 29.700 -1.357 0.000 0.738 226 E HN 0.262 nan 8.360 nan 0.000 0.467 227 W N 0.253 121.503 121.300 -0.083 0.000 2.335 227 W HA -0.170 4.493 4.660 0.005 0.000 0.311 227 W C 2.030 178.549 176.519 -0.001 0.000 1.213 227 W CA 1.256 58.634 57.345 0.056 0.000 1.274 227 W CB -0.220 29.389 29.460 0.249 0.000 1.148 227 W HN 0.130 nan 8.180 nan 0.000 0.498 228 L N -0.203 121.226 121.223 0.345 0.000 2.056 228 L HA -0.208 4.135 4.340 0.005 0.000 0.207 228 L C 2.391 179.312 176.870 0.084 0.000 1.078 228 L CA 1.273 56.235 54.840 0.204 0.000 0.749 228 L CB -0.891 41.272 42.059 0.174 0.000 0.901 228 L HN -0.056 nan 8.230 nan 0.000 0.433 229 K N -0.258 120.155 120.400 0.021 0.000 2.009 229 K HA -0.176 4.147 4.320 0.005 0.000 0.210 229 K C 2.404 178.970 176.600 -0.055 0.000 1.049 229 K CA 1.299 57.563 56.287 -0.039 0.000 0.929 229 K CB 0.039 32.476 32.500 -0.105 0.000 0.714 229 K HN 0.132 nan 8.250 nan 0.000 0.440 230 R N 0.509 120.944 120.500 -0.110 0.000 2.073 230 R HA -0.100 4.243 4.340 0.005 0.000 0.234 230 R C 2.335 178.618 176.300 -0.028 0.000 1.134 230 R CA 1.316 57.349 56.100 -0.113 0.000 0.952 230 R CB -0.740 29.424 30.300 -0.227 0.000 0.850 230 R HN 0.316 nan 8.270 nan 0.000 0.433 231 I N 0.557 121.127 120.570 -0.001 0.000 2.286 231 I HA -0.282 3.890 4.170 0.005 0.000 0.248 231 I C 2.693 178.863 176.117 0.089 0.000 1.115 231 I CA 1.187 62.508 61.300 0.034 0.000 1.392 231 I CB -0.214 37.796 38.000 0.018 0.000 1.065 231 I HN 0.056 nan 8.210 nan 0.000 0.418 232 R N 1.665 122.200 120.500 0.059 0.000 2.081 232 R HA -0.165 4.178 4.340 0.005 0.000 0.235 232 R C 2.047 178.376 176.300 0.049 0.000 1.131 232 R CA 1.700 57.832 56.100 0.053 0.000 0.960 232 R CB -0.206 30.113 30.300 0.033 0.000 0.856 232 R HN 0.232 nan 8.270 nan 0.000 0.436 233 K N -0.287 120.134 120.400 0.036 0.000 2.062 233 K HA -0.009 4.314 4.320 0.005 0.000 0.205 233 K C 2.073 178.707 176.600 0.057 0.000 1.051 233 K CA 1.638 57.944 56.287 0.033 0.000 0.941 233 K CB -0.181 32.325 32.500 0.010 0.000 0.719 233 K HN 0.158 nan 8.250 nan 0.000 0.440 234 I N 0.859 121.480 120.570 0.084 0.000 2.286 234 I HA -0.367 3.806 4.170 0.005 0.000 0.248 234 I C 2.292 178.479 176.117 0.118 0.000 1.115 234 I CA 0.971 62.343 61.300 0.120 0.000 1.392 234 I CB -0.320 37.806 38.000 0.210 0.000 1.065 234 I HN 0.260 nan 8.210 nan 0.000 0.418 235 C N 0.466 119.842 119.300 0.127 0.000 2.453 235 C HA -0.157 4.306 4.460 0.005 0.000 0.277 235 C C 2.486 177.531 174.990 0.093 0.000 1.262 235 C CA 0.732 59.819 59.018 0.115 0.000 1.718 235 C CB -0.974 26.834 27.740 0.112 0.000 2.031 235 C HN 0.515 nan 8.230 nan 0.000 0.480 236 D N 0.229 120.672 120.400 0.072 0.000 2.133 236 D HA -0.134 4.508 4.640 0.005 0.000 0.195 236 D C 2.402 178.741 176.300 0.065 0.000 0.997 236 D CA 1.107 55.143 54.000 0.060 0.000 0.840 236 D CB -0.469 40.356 40.800 0.042 0.000 0.947 236 D HN 0.449 nan 8.370 nan 0.000 0.452 237 R N 0.402 120.939 120.500 0.061 0.000 2.062 237 R HA -0.065 4.277 4.340 0.005 0.000 0.231 237 R C 1.690 178.025 176.300 0.058 0.000 1.136 237 R CA 0.908 57.040 56.100 0.053 0.000 0.948 237 R CB 0.072 30.398 30.300 0.044 0.000 0.845 237 R HN 0.187 nan 8.270 nan 0.000 0.430 238 E N -0.904 119.332 120.200 0.060 0.000 2.481 238 E HA 0.011 4.364 4.350 0.005 0.000 0.195 238 E C 1.015 177.669 176.600 0.090 0.000 1.047 238 E CA 0.771 57.199 56.400 0.047 0.000 0.867 238 E CB 0.425 30.131 29.700 0.011 0.000 0.858 238 E HN 0.620 nan 8.360 nan 0.000 0.513 239 G N 1.707 110.590 108.800 0.138 0.000 2.159 239 G HA2 -0.291 3.672 3.960 0.005 0.000 0.256 239 G HA3 -0.291 3.672 3.960 0.005 0.000 0.256 239 G C 0.355 175.474 174.900 0.366 0.000 0.977 239 G CA 0.205 45.452 45.100 0.245 0.000 0.652 239 G HN 0.260 nan 8.290 nan 0.000 0.531 240 I N 1.093 121.803 120.570 0.235 0.000 2.472 240 I HA 0.368 4.541 4.170 0.005 0.000 0.290 240 I C 1.128 177.363 176.117 0.197 0.000 1.016 240 I CA -0.819 60.632 61.300 0.251 0.000 1.348 240 I CB 1.031 39.089 38.000 0.096 0.000 1.417 240 I HN -0.033 nan 8.210 nan 0.000 0.521 241 L N 5.917 127.263 121.223 0.204 0.000 2.380 241 L HA 0.238 4.580 4.340 0.005 0.000 0.273 241 L C -0.368 176.529 176.870 0.044 0.000 1.138 241 L CA -0.440 54.423 54.840 0.040 0.000 0.832 241 L CB 0.798 42.814 42.059 -0.071 0.000 1.124 241 L HN 0.389 nan 8.230 nan 0.000 0.454 242 L N 5.143 126.372 121.223 0.010 0.000 2.272 242 L HA 0.510 4.852 4.340 0.005 0.000 0.289 242 L C -0.486 176.375 176.870 -0.015 0.000 1.032 242 L CA 0.132 54.987 54.840 0.025 0.000 0.810 242 L CB 1.024 43.104 42.059 0.034 0.000 1.205 242 L HN 0.348 nan 8.230 nan 0.000 0.422 243 I N 5.511 126.076 120.570 -0.008 0.000 2.355 243 I HA 0.523 4.696 4.170 0.005 0.000 0.288 243 I C -0.029 176.059 176.117 -0.048 0.000 0.999 243 I CA -0.579 60.690 61.300 -0.051 0.000 1.163 243 I CB 1.646 39.604 38.000 -0.069 0.000 1.316 243 I HN 0.765 nan 8.210 nan 0.000 0.454 244 A N 4.784 127.571 122.820 -0.055 0.000 2.249 244 A HA 0.331 4.653 4.320 0.005 0.000 0.314 244 A C -0.486 177.069 177.584 -0.048 0.000 1.290 244 A CA -0.456 51.561 52.037 -0.033 0.000 0.893 244 A CB 0.421 19.398 19.000 -0.039 0.000 1.165 244 A HN 0.660 nan 8.150 nan 0.000 0.530 245 D N 2.624 123.022 120.400 -0.002 0.000 2.411 245 D HA 0.153 4.795 4.640 0.005 0.000 0.225 245 D C 0.167 176.455 176.300 -0.019 0.000 1.156 245 D CA 0.119 54.125 54.000 0.009 0.000 0.874 245 D CB 0.574 41.473 40.800 0.164 0.000 1.034 245 D HN 0.575 nan 8.370 nan 0.000 0.502 246 E N 3.587 123.750 120.200 -0.061 0.000 2.496 246 E HA 0.114 4.467 4.350 0.005 0.000 0.202 246 E C 1.549 178.089 176.600 -0.100 0.000 1.021 246 E CA -0.203 56.149 56.400 -0.079 0.000 1.015 246 E CB 0.615 30.278 29.700 -0.061 0.000 1.102 246 E HN 0.619 nan 8.360 nan 0.000 0.452 247 I N 0.810 121.319 120.570 -0.102 0.000 2.361 247 I HA -0.255 3.918 4.170 0.005 0.000 0.251 247 I C 2.323 178.318 176.117 -0.204 0.000 1.133 247 I CA 1.230 62.475 61.300 -0.091 0.000 1.413 247 I CB -0.017 37.941 38.000 -0.070 0.000 1.073 247 I HN 0.109 nan 8.210 nan 0.000 0.424 248 A N 0.209 122.782 122.820 -0.412 0.000 1.956 248 A HA -0.075 4.247 4.320 0.005 0.000 0.212 248 A C 2.305 179.495 177.584 -0.658 0.000 1.188 248 A CA 1.329 52.813 52.037 -0.922 0.000 0.675 248 A CB -0.689 17.421 19.000 -1.483 0.000 0.845 248 A HN 0.438 nan 8.150 nan 0.000 0.455 249 T N -2.461 111.884 114.554 -0.348 0.000 3.067 249 T HA 0.306 4.658 4.350 0.005 0.000 0.257 249 T C 1.167 175.824 174.700 -0.071 0.000 1.105 249 T CA 0.489 62.501 62.100 -0.148 0.000 1.104 249 T CB -0.458 68.359 68.868 -0.085 0.000 0.925 249 T HN 0.411 nan 8.240 nan 0.000 0.498 250 G N 0.380 109.122 108.800 -0.097 0.000 2.699 250 G HA2 0.388 4.351 3.960 0.005 0.000 0.246 250 G HA3 0.388 4.351 3.960 0.005 0.000 0.246 250 G C -0.201 174.501 174.900 -0.331 0.000 1.219 250 G CA -0.763 44.172 45.100 -0.274 0.000 0.866 250 G HN 0.475 nan 8.290 nan 0.000 0.572 251 F N -1.025 118.621 119.950 -0.507 0.000 3.080 251 F HA -0.224 4.306 4.527 0.005 0.000 0.292 251 F C 1.786 177.285 175.800 -0.501 0.000 0.891 251 F CA 1.084 58.766 58.000 -0.530 0.000 1.086 251 F CB -1.438 37.401 39.000 -0.268 0.000 1.095 251 F HN 1.557 nan 8.300 nan 0.000 0.633 252 G N -0.810 107.668 108.800 -0.537 0.000 2.175 252 G HA2 -0.400 3.563 3.960 0.005 0.000 0.244 252 G HA3 -0.400 3.563 3.960 0.005 0.000 0.244 252 G C 0.800 175.640 174.900 -0.099 0.000 0.982 252 G CA 0.500 45.254 45.100 -0.578 0.000 0.641 252 G HN 0.539 nan 8.290 nan 0.000 0.527 253 R N 1.358 121.916 120.500 0.097 0.000 2.096 253 R HA -0.009 4.334 4.340 0.005 0.000 0.235 253 R C 2.667 179.071 176.300 0.173 0.000 1.127 253 R CA 2.722 58.961 56.100 0.231 0.000 0.968 253 R CB -0.750 29.773 30.300 0.372 0.000 0.861 253 R HN 0.695 nan 8.270 nan 0.000 0.440 254 T N -3.899 110.748 114.554 0.154 0.000 3.144 254 T HA 0.324 4.677 4.350 0.005 0.000 0.249 254 T C 1.225 176.064 174.700 0.233 0.000 1.089 254 T CA 0.350 62.563 62.100 0.189 0.000 0.989 254 T CB 0.470 69.467 68.868 0.214 0.000 0.992 254 T HN 0.391 nan 8.240 nan 0.000 0.540 255 G N 1.045 109.953 108.800 0.181 0.000 2.284 255 G HA2 -0.175 3.788 3.960 0.005 0.000 0.216 255 G HA3 -0.175 3.788 3.960 0.005 0.000 0.216 255 G C 0.004 175.030 174.900 0.211 0.000 1.009 255 G CA -0.219 44.992 45.100 0.185 0.000 0.625 255 G HN 0.621 nan 8.290 nan 0.000 0.501 256 K N -0.145 120.314 120.400 0.097 0.000 2.221 256 K HA 0.642 4.965 4.320 0.005 0.000 0.243 256 K C 1.002 177.578 176.600 -0.041 0.000 0.968 256 K CA -0.783 55.522 56.287 0.031 0.000 0.846 256 K CB 2.254 34.569 32.500 -0.309 0.000 1.141 256 K HN 0.047 nan 8.250 nan 0.000 0.434 257 L N 1.154 122.329 121.223 -0.080 0.000 1.990 257 L HA -0.060 4.283 4.340 0.005 0.000 0.213 257 L C -0.032 176.294 176.870 -0.905 0.000 1.072 257 L CA 1.993 56.481 54.840 -0.587 0.000 0.755 257 L CB -0.074 41.733 42.059 -0.421 0.000 0.889 257 L HN 0.429 nan 8.230 nan 0.000 0.432 258 F N -2.423 117.442 119.950 -0.141 0.000 2.551 258 F HA 0.517 5.046 4.527 0.004 0.000 0.316 258 F C 1.014 176.769 175.800 -0.075 0.000 1.089 258 F CA -0.459 57.448 58.000 -0.156 0.000 0.915 258 F CB 1.173 40.068 39.000 -0.176 0.000 1.186 258 F HN -0.149 nan 8.300 nan 0.000 0.456 259 A N 0.464 123.376 122.820 0.154 0.000 2.067 259 A HA -0.105 4.217 4.320 0.005 0.000 0.219 259 A C 1.904 179.604 177.584 0.193 0.000 1.158 259 A CA 1.446 53.615 52.037 0.219 0.000 0.661 259 A CB -1.140 17.942 19.000 0.136 0.000 0.801 259 A HN 0.902 nan 8.150 nan 0.000 0.452 260 C N -0.304 119.067 119.300 0.117 0.000 2.422 260 C HA -0.107 4.356 4.460 0.005 0.000 0.279 260 C C 2.442 177.474 174.990 0.070 0.000 1.305 260 C CA 1.101 60.166 59.018 0.079 0.000 1.757 260 C CB -1.264 26.496 27.740 0.034 0.000 1.962 260 C HN 0.683 nan 8.230 nan 0.000 0.499 261 E N -0.304 119.924 120.200 0.048 0.000 2.273 261 E HA -0.251 4.102 4.350 0.005 0.000 0.198 261 E C 1.443 178.014 176.600 -0.048 0.000 1.002 261 E CA 1.216 57.609 56.400 -0.012 0.000 0.828 261 E CB -0.276 29.400 29.700 -0.040 0.000 0.747 261 E HN 0.780 nan 8.360 nan 0.000 0.491 262 H N -0.573 118.502 119.070 0.009 0.000 2.489 262 H HA -0.017 4.542 4.556 0.005 0.000 0.293 262 H C 1.604 176.921 175.328 -0.018 0.000 1.066 262 H CA 1.115 57.154 56.048 -0.016 0.000 1.305 262 H CB 0.240 29.976 29.762 -0.043 0.000 1.386 262 H HN 0.165 nan 8.280 nan 0.000 0.551 263 A N -0.226 122.656 122.820 0.104 0.000 2.431 263 A HA 0.153 4.475 4.320 0.005 0.000 0.239 263 A C 0.421 178.024 177.584 0.031 0.000 1.230 263 A CA 0.050 52.123 52.037 0.060 0.000 0.928 263 A CB 0.420 19.458 19.000 0.064 0.000 1.006 263 A HN 0.411 nan 8.150 nan 0.000 0.520 264 E N -1.061 119.154 120.200 0.026 0.000 2.513 264 E HA -0.217 4.135 4.350 0.005 0.000 0.257 264 E C -0.318 176.289 176.600 0.011 0.000 1.098 264 E CA 0.742 57.150 56.400 0.012 0.000 0.752 264 E CB -1.897 27.807 29.700 0.005 0.000 1.324 264 E HN 0.877 nan 8.360 nan 0.000 0.403 265 I N -3.393 117.187 120.570 0.017 0.000 2.846 265 I HA 0.820 4.993 4.170 0.005 0.000 0.307 265 I C -0.346 175.771 176.117 0.000 0.000 1.053 265 I CA -0.915 60.391 61.300 0.010 0.000 1.050 265 I CB 2.157 40.168 38.000 0.020 0.000 1.239 265 I HN -0.056 nan 8.210 nan 0.000 0.439 266 A N 4.177 126.990 122.820 -0.011 0.000 2.343 266 A HA 0.938 5.261 4.320 0.005 0.000 0.316 266 A C -2.686 174.877 177.584 -0.035 0.000 1.104 266 A CA -1.535 50.482 52.037 -0.033 0.000 0.768 266 A CB 0.645 19.621 19.000 -0.039 0.000 1.213 266 A HN 0.679 nan 8.150 nan 0.000 0.456 267 P HA 0.283 nan 4.420 nan 0.000 0.278 267 P C -0.396 176.859 177.300 -0.075 0.000 1.266 267 P CA -0.260 62.809 63.100 -0.053 0.000 0.807 267 P CB 1.057 32.718 31.700 -0.066 0.000 1.094 268 D N -0.412 119.939 120.400 -0.083 0.000 2.194 268 D HA 0.088 4.731 4.640 0.005 0.000 0.204 268 D C 0.611 176.827 176.300 -0.140 0.000 0.964 268 D CA 1.330 55.258 54.000 -0.120 0.000 0.846 268 D CB 0.371 41.079 40.800 -0.154 0.000 0.962 268 D HN 0.325 nan 8.370 nan 0.000 0.490 269 I N 0.997 121.491 120.570 -0.128 0.000 2.569 269 I HA 0.236 4.409 4.170 0.005 0.000 0.290 269 I C -1.252 174.788 176.117 -0.129 0.000 1.088 269 I CA -0.913 60.304 61.300 -0.139 0.000 1.047 269 I CB 2.913 40.825 38.000 -0.147 0.000 1.237 269 I HN -0.232 nan 8.210 nan 0.000 0.421 270 L N 6.957 128.095 121.223 -0.143 0.000 2.349 270 L HA 0.619 4.962 4.340 0.005 0.000 0.278 270 L C -1.045 175.742 176.870 -0.138 0.000 0.996 270 L CA -0.019 54.725 54.840 -0.160 0.000 0.825 270 L CB 1.310 43.231 42.059 -0.231 0.000 1.243 270 L HN 0.655 nan 8.230 nan 0.000 0.412 271 C N 5.590 124.820 119.300 -0.117 0.000 2.319 271 C HA 0.748 5.211 4.460 0.005 0.000 0.335 271 C C -0.083 174.869 174.990 -0.063 0.000 1.274 271 C CA -0.841 58.130 59.018 -0.079 0.000 1.806 271 C CB 0.388 28.084 27.740 -0.074 0.000 2.329 271 C HN 0.738 nan 8.230 nan 0.000 0.524 272 L N 2.568 123.787 121.223 -0.008 0.000 2.371 272 L HA 0.957 5.300 4.340 0.005 0.000 0.262 272 L C 0.343 177.284 176.870 0.119 0.000 1.006 272 L CA -0.094 54.784 54.840 0.063 0.000 0.818 272 L CB 2.210 44.344 42.059 0.126 0.000 1.354 272 L HN 0.898 nan 8.230 nan 0.000 0.415 276 L N 1.616 122.736 121.223 -0.171 0.000 1.997 276 L HA -0.151 4.192 4.340 0.005 0.000 0.216 276 L C 2.238 178.911 176.870 -0.329 0.000 1.074 276 L CA 3.468 58.053 54.840 -0.425 0.000 0.763 276 L CB -0.650 41.399 42.059 -0.016 0.000 0.890 276 L HN 0.648 nan 8.230 nan 0.000 0.434 277 T N -3.491 110.967 114.554 -0.160 0.000 3.144 277 T HA 0.383 4.735 4.350 0.005 0.000 0.249 277 T C 1.289 175.923 174.700 -0.110 0.000 1.089 277 T CA 0.239 62.269 62.100 -0.116 0.000 0.989 277 T CB -0.481 68.353 68.868 -0.057 0.000 0.992 277 T HN 0.775 nan 8.240 nan 0.000 0.540 278 G N 0.988 109.698 108.800 -0.151 0.000 2.160 278 G HA2 0.066 4.029 3.960 0.005 0.000 0.251 278 G HA3 0.066 4.029 3.960 0.005 0.000 0.251 278 G C 0.961 175.779 174.900 -0.137 0.000 1.008 278 G CA 0.138 45.159 45.100 -0.132 0.000 0.724 278 G HN 1.795 nan 8.290 nan 0.000 0.514 279 G N -1.452 107.291 108.800 -0.096 0.000 2.221 279 G HA2 -0.017 3.946 3.960 0.005 0.000 0.265 279 G HA3 -0.017 3.946 3.960 0.005 0.000 0.265 279 G C 1.187 176.071 174.900 -0.028 0.000 1.041 279 G CA 1.764 46.832 45.100 -0.053 0.000 0.807 279 G HN 2.166 nan 8.290 nan 0.000 0.502 280 T N -3.191 111.349 114.554 -0.023 0.000 3.040 280 T HA 0.548 4.900 4.350 0.005 0.000 0.252 280 T C 1.028 175.732 174.700 0.007 0.000 1.064 280 T CA 1.396 63.495 62.100 -0.002 0.000 1.110 280 T CB 0.058 68.919 68.868 -0.012 0.000 0.921 280 T HN 1.601 nan 8.240 nan 0.000 0.480 281 M N -0.824 118.777 119.600 0.001 0.000 2.956 281 M HA 0.468 4.950 4.480 0.005 0.000 0.272 281 M C -1.223 175.079 176.300 0.004 0.000 1.132 281 M CA -0.939 54.360 55.300 -0.001 0.000 0.805 281 M CB 1.484 34.071 32.600 -0.021 0.000 1.639 281 M HN -0.175 nan 8.290 nan 0.000 0.520 282 T N 1.391 115.945 114.554 0.001 0.000 2.907 282 T HA 0.682 5.035 4.350 0.005 0.000 0.298 282 T C -1.175 173.530 174.700 0.008 0.000 1.017 282 T CA -0.100 62.010 62.100 0.016 0.000 1.118 282 T CB 0.393 69.274 68.868 0.021 0.000 0.948 282 T HN 0.629 nan 8.240 nan 0.000 0.531 283 L N 3.782 125.021 121.223 0.027 0.000 2.672 283 L HA 0.655 4.998 4.340 0.005 0.000 0.256 283 L C -1.081 175.822 176.870 0.056 0.000 0.946 283 L CA -0.160 54.699 54.840 0.031 0.000 0.889 283 L CB 1.971 44.037 42.059 0.012 0.000 1.441 283 L HN 0.833 nan 8.230 nan 0.000 0.418 284 S N 2.046 117.787 115.700 0.069 0.000 2.638 284 S HA 1.061 5.534 4.470 0.005 0.000 0.274 284 S C -1.128 173.530 174.600 0.097 0.000 1.157 284 S CA -0.183 58.069 58.200 0.087 0.000 0.826 284 S CB 1.865 65.115 63.200 0.084 0.000 1.139 284 S HN 1.685 nan 8.310 nan 0.000 0.474 285 A N 0.502 123.383 122.820 0.102 0.000 2.547 285 A HA 0.794 5.117 4.320 0.005 0.000 0.297 285 A C -0.829 176.799 177.584 0.074 0.000 1.056 285 A CA -0.707 51.393 52.037 0.104 0.000 0.688 285 A CB 1.677 20.736 19.000 0.098 0.000 1.282 285 A HN 0.824 nan 8.150 nan 0.000 0.400 286 T N 2.414 117.022 114.554 0.089 0.000 2.847 286 T HA 0.551 4.903 4.350 0.005 0.000 0.291 286 T C -0.836 173.865 174.700 0.001 0.000 0.998 286 T CA -0.113 61.992 62.100 0.009 0.000 0.967 286 T CB 0.390 69.234 68.868 -0.041 0.000 0.954 286 T HN 0.416 nan 8.240 nan 0.000 0.441 287 L N 2.686 123.877 121.223 -0.054 0.000 2.322 287 L HA 0.800 5.143 4.340 0.005 0.000 0.279 287 L C 0.673 177.484 176.870 -0.099 0.000 1.036 287 L CA -0.093 54.709 54.840 -0.063 0.000 0.807 287 L CB 1.948 43.953 42.059 -0.090 0.000 1.226 287 L HN 0.600 nan 8.230 nan 0.000 0.433 288 T N -0.522 113.977 114.554 -0.091 0.000 2.696 288 T HA 0.602 4.955 4.350 0.005 0.000 0.291 288 T C -0.518 174.125 174.700 -0.094 0.000 1.095 288 T CA -0.196 61.834 62.100 -0.116 0.000 1.026 288 T CB 1.336 70.110 68.868 -0.156 0.000 1.390 288 T HN 0.733 nan 8.240 nan 0.000 0.513 289 T N -0.066 114.425 114.554 -0.105 0.000 2.882 289 T HA 0.392 4.745 4.350 0.005 0.000 0.287 289 T C 1.250 175.913 174.700 -0.061 0.000 1.014 289 T CA -0.510 61.542 62.100 -0.079 0.000 1.049 289 T CB 1.012 69.827 68.868 -0.088 0.000 1.001 289 T HN 0.653 nan 8.240 nan 0.000 0.525 290 R N 0.482 120.959 120.500 -0.038 0.000 2.083 290 R HA -0.148 4.195 4.340 0.005 0.000 0.237 290 R C 2.356 178.648 176.300 -0.014 0.000 1.137 290 R CA 1.927 58.014 56.100 -0.021 0.000 0.951 290 R CB -0.558 29.734 30.300 -0.013 0.000 0.851 290 R HN 0.872 nan 8.270 nan 0.000 0.434 291 E N 0.070 120.261 120.200 -0.014 0.000 2.049 291 E HA -0.175 4.178 4.350 0.005 0.000 0.198 291 E C 1.780 178.411 176.600 0.052 0.000 1.007 291 E CA 2.208 58.617 56.400 0.015 0.000 0.809 291 E CB -0.606 29.101 29.700 0.010 0.000 0.749 291 E HN 0.195 nan 8.360 nan 0.000 0.450 292 V N 1.016 120.913 119.914 -0.029 0.000 2.295 292 V HA -0.250 3.873 4.120 0.005 0.000 0.246 292 V C 2.512 178.609 176.094 0.005 0.000 1.049 292 V CA 2.062 64.334 62.300 -0.046 0.000 1.024 292 V CB -1.142 30.527 31.823 -0.256 0.000 0.648 292 V HN 0.496 nan 8.190 nan 0.000 0.447 293 A N -0.600 122.200 122.820 -0.032 0.000 1.940 293 A HA -0.248 4.075 4.320 0.005 0.000 0.219 293 A C 2.172 179.769 177.584 0.021 0.000 1.176 293 A CA 1.975 54.002 52.037 -0.016 0.000 0.631 293 A CB -0.421 18.571 19.000 -0.014 0.000 0.814 293 A HN 0.654 nan 8.150 nan 0.000 0.446 294 E N -1.076 119.135 120.200 0.020 0.000 2.112 294 E HA -0.083 4.269 4.350 0.005 0.000 0.190 294 E C 2.048 178.657 176.600 0.014 0.000 0.979 294 E CA 1.310 57.721 56.400 0.019 0.000 0.814 294 E CB -0.257 29.448 29.700 0.009 0.000 0.762 294 E HN 0.585 nan 8.360 nan 0.000 0.460 295 T N 1.763 116.327 114.554 0.018 0.000 2.746 295 T HA -0.134 4.219 4.350 0.005 0.000 0.267 295 T C 2.011 176.696 174.700 -0.026 0.000 1.039 295 T CA 0.898 62.972 62.100 -0.043 0.000 1.142 295 T CB -0.181 68.613 68.868 -0.123 0.000 0.866 295 T HN 0.097 nan 8.240 nan 0.000 0.444 296 I N 0.957 121.552 120.570 0.041 0.000 2.163 296 I HA -0.174 3.999 4.170 0.005 0.000 0.243 296 I C 2.638 178.800 176.117 0.074 0.000 1.085 296 I CA 1.028 62.371 61.300 0.073 0.000 1.347 296 I CB -0.364 37.707 38.000 0.119 0.000 1.044 296 I HN 0.155 nan 8.210 nan 0.000 0.408 297 S N 0.479 116.223 115.700 0.072 0.000 2.469 297 S HA -0.053 4.419 4.470 0.005 0.000 0.238 297 S C 0.795 175.417 174.600 0.037 0.000 0.998 297 S CA 0.656 58.897 58.200 0.068 0.000 0.957 297 S CB -0.420 62.818 63.200 0.064 0.000 0.764 297 S HN 0.349 nan 8.310 nan 0.000 0.514 304 F N 3.091 123.090 119.950 0.082 0.000 2.445 304 F HA 0.624 5.154 4.527 0.005 0.000 0.359 304 F C 0.577 176.450 175.800 0.121 0.000 1.101 304 F CA -1.055 56.998 58.000 0.088 0.000 1.177 304 F CB 0.850 39.904 39.000 0.090 0.000 1.110 304 F HN 0.601 nan 8.300 nan 0.000 0.522 305 M N 7.595 126.867 119.600 -0.547 0.000 3.213 305 M HA 0.137 4.619 4.480 0.005 0.000 0.275 305 M C -1.075 174.850 176.300 -0.624 0.000 1.424 305 M CA 0.458 55.501 55.300 -0.429 0.000 1.561 305 M CB -1.398 31.052 32.600 -0.249 0.000 1.109 305 M HN 0.729 nan 8.290 nan 0.000 0.552 306 H N -0.584 118.154 119.070 -0.554 0.000 3.079 306 H HA 0.636 5.195 4.556 0.005 0.000 0.356 306 H C -0.631 174.826 175.328 0.215 0.000 1.221 306 H CA -0.341 55.544 56.048 -0.273 0.000 1.185 306 H CB 1.938 31.350 29.762 -0.584 0.000 1.882 306 H HN 0.611 nan 8.280 nan 0.000 0.543 307 G N 3.914 112.839 108.800 0.207 0.000 2.287 307 G HA2 0.248 4.211 3.960 0.005 0.000 0.303 307 G HA3 0.248 4.211 3.960 0.005 0.000 0.303 307 G C -3.100 171.908 174.900 0.181 0.000 2.212 307 G CA -0.897 44.375 45.100 0.287 0.000 0.928 307 G HN 0.401 nan 8.290 nan 0.000 0.440 308 P HA 0.330 nan 4.420 nan 0.000 0.275 308 P C 1.319 178.709 177.300 0.149 0.000 1.227 308 P CA -0.258 62.970 63.100 0.214 0.000 0.781 308 P CB 1.194 33.063 31.700 0.281 0.000 0.906 309 T N 0.826 115.442 114.554 0.103 0.000 2.699 309 T HA -0.148 4.205 4.350 0.005 0.000 0.268 309 T C 0.811 175.451 174.700 -0.101 0.000 1.036 309 T CA 1.611 63.696 62.100 -0.026 0.000 1.147 309 T CB -0.636 68.172 68.868 -0.100 0.000 0.862 309 T HN 0.360 nan 8.240 nan 0.000 0.446 310 F N 0.629 120.608 119.950 0.049 0.000 2.660 310 F HA 0.432 4.960 4.527 0.003 0.000 0.297 310 F C 0.757 176.596 175.800 0.065 0.000 1.132 310 F CA -0.670 57.334 58.000 0.008 0.000 1.372 310 F CB -0.567 38.331 39.000 -0.170 0.000 1.003 310 F HN 0.093 nan 8.300 nan 0.000 0.524 311 M N 0.450 120.150 119.600 0.167 0.000 2.255 311 M HA 0.113 4.596 4.480 0.005 0.000 0.356 311 M C 1.378 177.542 176.300 -0.227 0.000 1.338 311 M CA 1.580 56.883 55.300 0.005 0.000 0.962 311 M CB 0.096 32.715 32.600 0.031 0.000 1.877 311 M HN 0.535 nan 8.290 nan 0.000 0.463 312 G N 3.297 111.828 108.800 -0.447 0.000 2.155 312 G HA2 -0.344 3.619 3.960 0.005 0.000 0.257 312 G HA3 -0.344 3.619 3.960 0.005 0.000 0.257 312 G C 0.016 174.833 174.900 -0.138 0.000 0.983 312 G CA 0.524 45.192 45.100 -0.720 0.000 0.676 312 G HN 0.980 nan 8.290 nan 0.000 0.528 313 N N 1.134 119.876 118.700 0.071 0.000 2.160 313 N HA 0.143 4.886 4.740 0.005 0.000 0.283 313 N C -0.251 175.314 175.510 0.091 0.000 1.363 313 N CA -0.066 53.117 53.050 0.222 0.000 0.848 313 N CB 0.654 39.242 38.487 0.168 0.000 1.127 313 N HN 0.160 nan 8.380 nan 0.000 0.493 314 P HA -0.198 nan 4.420 nan 0.000 0.216 314 P C 1.437 178.714 177.300 -0.037 0.000 1.153 314 P CA 0.718 63.726 63.100 -0.153 0.000 0.858 314 P CB 0.119 31.597 31.700 -0.370 0.000 0.789 315 L N -0.189 121.032 121.223 -0.004 0.000 1.994 315 L HA -0.096 4.247 4.340 0.005 0.000 0.208 315 L C 2.273 179.141 176.870 -0.004 0.000 1.071 315 L CA 2.270 57.109 54.840 -0.002 0.000 0.745 315 L CB -1.614 40.448 42.059 0.005 0.000 0.892 315 L HN -0.108 nan 8.230 nan 0.000 0.431 316 A N -1.536 121.284 122.820 0.000 0.000 1.972 316 A HA -0.222 4.101 4.320 0.005 0.000 0.219 316 A C 2.357 179.936 177.584 -0.008 0.000 1.169 316 A CA 1.783 53.814 52.037 -0.009 0.000 0.635 316 A CB -1.443 17.552 19.000 -0.010 0.000 0.810 316 A HN 0.654 nan 8.150 nan 0.000 0.446 317 C N -1.290 118.015 119.300 0.008 0.000 2.457 317 C HA 0.164 4.627 4.460 0.005 0.000 0.278 317 C C 3.280 178.276 174.990 0.010 0.000 1.309 317 C CA 0.572 59.600 59.018 0.017 0.000 1.735 317 C CB -1.178 26.601 27.740 0.064 0.000 1.992 317 C HN 0.711 nan 8.230 nan 0.000 0.493 318 A N 0.583 123.407 122.820 0.006 0.000 1.930 318 A HA 0.120 4.442 4.320 0.005 0.000 0.217 318 A C 2.347 179.918 177.584 -0.020 0.000 1.175 318 A CA 1.892 53.928 52.037 -0.002 0.000 0.627 318 A CB -0.802 18.195 19.000 -0.004 0.000 0.815 318 A HN 0.536 nan 8.150 nan 0.000 0.443 319 A N -0.015 122.789 122.820 -0.027 0.000 1.877 319 A HA 0.170 4.492 4.320 0.005 0.000 0.216 319 A C 2.511 180.056 177.584 -0.065 0.000 1.186 319 A CA 2.061 54.072 52.037 -0.043 0.000 0.620 319 A CB -1.040 17.938 19.000 -0.037 0.000 0.822 319 A HN 1.029 nan 8.150 nan 0.000 0.443 320 A N 0.209 122.991 122.820 -0.064 0.000 1.902 320 A HA -0.211 4.112 4.320 0.005 0.000 0.217 320 A C 1.973 179.503 177.584 -0.090 0.000 1.181 320 A CA 1.799 53.778 52.037 -0.096 0.000 0.623 320 A CB -0.669 18.284 19.000 -0.078 0.000 0.818 320 A HN 0.542 nan 8.150 nan 0.000 0.443 321 N N 0.432 119.102 118.700 -0.049 0.000 2.069 321 N HA -0.146 4.597 4.740 0.005 0.000 0.191 321 N C 1.886 177.363 175.510 -0.055 0.000 1.031 321 N CA 1.676 54.705 53.050 -0.034 0.000 0.852 321 N CB -0.549 37.934 38.487 -0.007 0.000 1.018 321 N HN 0.473 nan 8.380 nan 0.000 0.423 322 A N 0.001 122.778 122.820 -0.070 0.000 1.969 322 A HA -0.087 4.236 4.320 0.005 0.000 0.218 322 A C 2.458 179.935 177.584 -0.178 0.000 1.169 322 A CA 1.774 53.750 52.037 -0.102 0.000 0.635 322 A CB -0.645 18.300 19.000 -0.093 0.000 0.810 322 A HN 0.334 nan 8.150 nan 0.000 0.445 323 S N -0.397 115.202 115.700 -0.169 0.000 2.371 323 S HA -0.052 4.420 4.470 0.005 0.000 0.224 323 S C 1.929 176.465 174.600 -0.107 0.000 1.029 323 S CA 1.240 59.340 58.200 -0.167 0.000 0.978 323 S CB -0.452 62.698 63.200 -0.083 0.000 0.833 323 S HN 0.502 nan 8.310 nan 0.000 0.466 324 L N 1.171 122.327 121.223 -0.112 0.000 2.083 324 L HA -0.035 4.307 4.340 0.005 0.000 0.209 324 L C 2.997 179.857 176.870 -0.018 0.000 1.083 324 L CA 1.148 55.951 54.840 -0.061 0.000 0.752 324 L CB -0.800 41.237 42.059 -0.035 0.000 0.899 324 L HN 0.416 nan 8.230 nan 0.000 0.433 325 A N 0.591 123.386 122.820 -0.041 0.000 1.908 325 A HA -0.192 4.131 4.320 0.005 0.000 0.218 325 A C 2.211 179.781 177.584 -0.024 0.000 1.181 325 A CA 1.564 53.588 52.037 -0.021 0.000 0.627 325 A CB -0.653 18.327 19.000 -0.033 0.000 0.818 325 A HN 0.357 nan 8.150 nan 0.000 0.445 326 I N -0.311 120.193 120.570 -0.109 0.000 2.226 326 I HA -0.269 3.904 4.170 0.005 0.000 0.245 326 I C 2.252 178.415 176.117 0.077 0.000 1.100 326 I CA 1.172 62.407 61.300 -0.108 0.000 1.374 326 I CB -0.329 37.397 38.000 -0.456 0.000 1.057 326 I HN 0.286 nan 8.210 nan 0.000 0.413 327 L N 0.106 121.402 121.223 0.121 0.000 2.201 327 L HA -0.169 4.174 4.340 0.005 0.000 0.212 327 L C 2.337 179.385 176.870 0.297 0.000 1.105 327 L CA 1.095 56.086 54.840 0.251 0.000 0.775 327 L CB -0.595 41.493 42.059 0.048 0.000 0.913 327 L HN 0.257 nan 8.230 nan 0.000 0.440 328 E N 0.080 120.381 120.200 0.170 0.000 2.209 328 E HA -0.222 4.131 4.350 0.005 0.000 0.196 328 E C 2.269 178.957 176.600 0.145 0.000 0.993 328 E CA 1.404 57.894 56.400 0.151 0.000 0.819 328 E CB 0.011 29.766 29.700 0.091 0.000 0.745 328 E HN 0.533 nan 8.360 nan 0.000 0.477 329 S N -0.980 114.804 115.700 0.141 0.000 2.419 329 S HA -0.067 4.406 4.470 0.005 0.000 0.233 329 S C 1.831 176.480 174.600 0.081 0.000 1.016 329 S CA 0.989 59.249 58.200 0.099 0.000 0.974 329 S CB -0.058 63.196 63.200 0.091 0.000 0.786 329 S HN 0.420 nan 8.310 nan 0.000 0.492 330 G N 1.113 109.997 108.800 0.139 0.000 2.199 330 G HA2 -0.298 3.665 3.960 0.005 0.000 0.254 330 G HA3 -0.298 3.665 3.960 0.005 0.000 0.254 330 G C 0.477 175.224 174.900 -0.255 0.000 0.982 330 G CA 0.502 45.563 45.100 -0.065 0.000 0.632 330 G HN 0.518 nan 8.290 nan 0.000 0.529 331 D N 0.236 120.614 120.400 -0.036 0.000 2.190 331 D HA -0.119 4.524 4.640 0.005 0.000 0.200 331 D C 2.286 178.556 176.300 -0.049 0.000 0.992 331 D CA 1.541 55.523 54.000 -0.031 0.000 0.854 331 D CB -0.492 40.353 40.800 0.075 0.000 0.936 331 D HN 0.863 nan 8.370 nan 0.000 0.462 332 W N 1.378 122.715 121.300 0.062 0.000 2.350 332 W HA -0.195 4.468 4.660 0.005 0.000 0.289 332 W C 1.480 177.947 176.519 -0.086 0.000 1.215 332 W CA 0.591 57.955 57.345 0.031 0.000 1.236 332 W CB -1.055 28.471 29.460 0.109 0.000 1.130 332 W HN 0.086 nan 8.180 nan 0.000 0.541 333 Q N 0.742 119.813 119.800 -1.215 0.000 2.096 333 Q HA -0.288 4.054 4.340 0.005 0.000 0.204 333 Q C 2.388 178.123 176.000 -0.442 0.000 0.982 333 Q CA 2.405 57.541 55.803 -1.112 0.000 0.850 333 Q CB -0.370 27.691 28.738 -1.128 0.000 0.901 333 Q HN 0.237 nan 8.270 nan 0.000 0.422 334 Q N 0.720 120.329 119.800 -0.317 0.000 2.123 334 Q HA -0.140 4.203 4.340 0.005 0.000 0.199 334 Q C 1.787 177.729 176.000 -0.097 0.000 0.966 334 Q CA 1.557 57.259 55.803 -0.167 0.000 0.845 334 Q CB 0.099 28.762 28.738 -0.125 0.000 0.907 334 Q HN 0.348 nan 8.270 nan 0.000 0.439 335 Q N -0.970 118.792 119.800 -0.064 0.000 2.050 335 Q HA -0.122 4.220 4.340 0.005 0.000 0.202 335 Q C 2.093 178.072 176.000 -0.034 0.000 0.980 335 Q CA 1.802 57.605 55.803 0.001 0.000 0.840 335 Q CB -0.076 28.718 28.738 0.092 0.000 0.898 335 Q HN 0.246 nan 8.270 nan 0.000 0.424 336 V N 0.875 120.731 119.914 -0.096 0.000 2.358 336 V HA -0.267 3.856 4.120 0.005 0.000 0.246 336 V C 2.240 178.301 176.094 -0.055 0.000 1.047 336 V CA 1.744 63.972 62.300 -0.120 0.000 1.035 336 V CB -0.957 30.782 31.823 -0.140 0.000 0.658 336 V HN 0.411 nan 8.190 nan 0.000 0.452 337 A N -0.077 122.702 122.820 -0.068 0.000 1.883 337 A HA -0.272 4.050 4.320 0.005 0.000 0.217 337 A C 2.003 179.570 177.584 -0.028 0.000 1.186 337 A CA 2.140 54.148 52.037 -0.049 0.000 0.624 337 A CB -0.698 18.257 19.000 -0.076 0.000 0.822 337 A HN 0.524 nan 8.150 nan 0.000 0.444 338 D N -0.097 120.286 120.400 -0.029 0.000 2.123 338 D HA -0.125 4.518 4.640 0.005 0.000 0.196 338 D C 1.798 178.099 176.300 0.002 0.000 0.992 338 D CA 1.167 55.160 54.000 -0.011 0.000 0.833 338 D CB -0.335 40.461 40.800 -0.007 0.000 0.954 338 D HN 0.526 nan 8.370 nan 0.000 0.455 339 I N 0.718 121.291 120.570 0.005 0.000 2.226 339 I HA -0.228 3.945 4.170 0.005 0.000 0.245 339 I C 2.417 178.545 176.117 0.019 0.000 1.100 339 I CA 0.968 62.279 61.300 0.020 0.000 1.374 339 I CB -0.122 37.898 38.000 0.032 0.000 1.057 339 I HN 0.019 nan 8.210 nan 0.000 0.413 340 E N 0.844 121.052 120.200 0.013 0.000 2.023 340 E HA -0.225 4.128 4.350 0.005 0.000 0.196 340 E C 2.295 178.904 176.600 0.016 0.000 1.003 340 E CA 2.033 58.444 56.400 0.018 0.000 0.809 340 E CB 0.038 29.748 29.700 0.017 0.000 0.755 340 E HN 0.229 nan 8.360 nan 0.000 0.449 341 V N 1.047 120.967 119.914 0.009 0.000 2.332 341 V HA -0.308 3.815 4.120 0.005 0.000 0.248 341 V C 2.612 178.713 176.094 0.013 0.000 1.055 341 V CA 2.351 64.657 62.300 0.009 0.000 1.038 341 V CB -0.711 31.114 31.823 0.003 0.000 0.651 341 V HN 0.416 nan 8.190 nan 0.000 0.450 342 Q N -0.543 119.266 119.800 0.014 0.000 2.084 342 Q HA -0.177 4.166 4.340 0.005 0.000 0.202 342 Q C 2.248 178.260 176.000 0.019 0.000 0.978 342 Q CA 1.683 57.495 55.803 0.016 0.000 0.844 342 Q CB -0.124 28.624 28.738 0.017 0.000 0.898 342 Q HN 0.617 nan 8.270 nan 0.000 0.426 343 L N -0.050 121.186 121.223 0.021 0.000 2.056 343 L HA -0.186 4.157 4.340 0.005 0.000 0.207 343 L C 2.681 179.566 176.870 0.025 0.000 1.078 343 L CA 1.247 56.102 54.840 0.024 0.000 0.749 343 L CB -0.359 41.717 42.059 0.028 0.000 0.901 343 L HN 0.200 nan 8.230 nan 0.000 0.433 344 R N -0.072 120.442 120.500 0.024 0.000 2.082 344 R HA -0.235 4.108 4.340 0.005 0.000 0.234 344 R C 2.218 178.532 176.300 0.022 0.000 1.136 344 R CA 1.869 57.983 56.100 0.023 0.000 0.935 344 R CB -0.485 29.827 30.300 0.020 0.000 0.842 344 R HN 0.375 nan 8.270 nan 0.000 0.430 345 E N 0.957 121.169 120.200 0.019 0.000 2.070 345 E HA -0.250 4.103 4.350 0.005 0.000 0.197 345 E C 1.969 178.582 176.600 0.021 0.000 1.004 345 E CA 1.589 58.000 56.400 0.018 0.000 0.805 345 E CB 0.138 29.848 29.700 0.016 0.000 0.744 345 E HN 0.395 nan 8.360 nan 0.000 0.451 346 Q N -0.532 119.282 119.800 0.023 0.000 2.354 346 Q HA 0.037 4.379 4.340 0.005 0.000 0.203 346 Q C 2.129 178.148 176.000 0.032 0.000 0.933 346 Q CA 0.388 56.207 55.803 0.027 0.000 0.901 346 Q CB 0.341 29.094 28.738 0.025 0.000 1.007 346 Q HN 0.356 nan 8.270 nan 0.000 0.495 347 L N -0.092 121.150 121.223 0.032 0.000 2.446 347 L HA 0.106 4.449 4.340 0.005 0.000 0.219 347 L C 2.342 179.234 176.870 0.036 0.000 1.116 347 L CA 0.213 55.076 54.840 0.038 0.000 0.844 347 L CB -0.393 41.690 42.059 0.040 0.000 0.970 347 L HN 0.151 nan 8.230 nan 0.000 0.457 348 A N 1.478 124.316 122.820 0.029 0.000 1.892 348 A HA -0.164 4.158 4.320 0.005 0.000 0.218 348 A C -0.080 177.518 177.584 0.024 0.000 1.188 348 A CA 1.808 53.860 52.037 0.025 0.000 0.631 348 A CB -1.799 17.214 19.000 0.021 0.000 0.822 348 A HN 0.268 nan 8.150 nan 0.000 0.447 349 P HA -0.153 nan 4.420 nan 0.000 0.217 349 P C 1.535 178.850 177.300 0.024 0.000 1.148 349 P CA 1.788 64.903 63.100 0.024 0.000 0.828 349 P CB -0.154 31.563 31.700 0.029 0.000 0.783 350 A N -0.143 122.697 122.820 0.032 0.000 2.019 350 A HA -0.191 4.132 4.320 0.005 0.000 0.219 350 A C 2.175 179.770 177.584 0.017 0.000 1.164 350 A CA 1.112 53.170 52.037 0.034 0.000 0.644 350 A CB -0.992 18.040 19.000 0.053 0.000 0.805 350 A HN 0.101 nan 8.150 nan 0.000 0.449 351 R N -0.176 120.333 120.500 0.015 0.000 2.200 351 R HA -0.121 4.222 4.340 0.005 0.000 0.234 351 R C 0.627 176.923 176.300 -0.006 0.000 1.127 351 R CA 1.345 57.448 56.100 0.006 0.000 0.989 351 R CB -0.184 30.122 30.300 0.010 0.000 0.869 351 R HN 0.527 nan 8.270 nan 0.000 0.459 352 D N 0.068 120.466 120.400 -0.004 0.000 2.346 352 D HA 0.070 4.712 4.640 0.005 0.000 0.206 352 D C 0.417 176.703 176.300 -0.023 0.000 1.001 352 D CA 0.228 54.221 54.000 -0.012 0.000 0.871 352 D CB 0.193 40.990 40.800 -0.005 0.000 0.943 352 D HN 0.132 nan 8.370 nan 0.000 0.518 353 A N 1.218 124.025 122.820 -0.023 0.000 2.445 353 A HA -0.009 4.314 4.320 0.005 0.000 0.242 353 A C 1.404 178.938 177.584 -0.083 0.000 1.075 353 A CA -0.131 51.882 52.037 -0.040 0.000 0.777 353 A CB 0.753 19.741 19.000 -0.019 0.000 1.013 353 A HN -0.054 nan 8.150 nan 0.000 0.493 354 E N 1.188 121.323 120.200 -0.109 0.000 2.150 354 E HA -0.141 4.212 4.350 0.005 0.000 0.193 354 E C 1.172 177.622 176.600 -0.249 0.000 0.985 354 E CA 1.117 57.427 56.400 -0.151 0.000 0.814 354 E CB -0.056 29.562 29.700 -0.137 0.000 0.752 354 E HN 0.720 nan 8.360 nan 0.000 0.466 355 M N 0.452 119.851 119.600 -0.335 0.000 2.619 355 M HA 0.046 4.529 4.480 0.005 0.000 0.251 355 M C 0.554 176.611 176.300 -0.406 0.000 1.106 355 M CA 0.298 55.240 55.300 -0.597 0.000 1.086 355 M CB -0.044 31.861 32.600 -1.157 0.000 1.465 355 M HN -0.222 nan 8.290 nan 0.000 0.506 356 V N 0.543 120.336 119.914 -0.203 0.000 2.509 356 V HA 0.412 4.534 4.120 0.005 0.000 0.284 356 V C 1.082 177.126 176.094 -0.084 0.000 1.047 356 V CA -0.116 62.129 62.300 -0.092 0.000 0.952 356 V CB 1.376 33.183 31.823 -0.026 0.000 0.988 356 V HN 0.346 nan 8.190 nan 0.000 0.469 357 A N 3.477 126.268 122.820 -0.048 0.000 1.993 357 A HA 0.345 4.668 4.320 0.005 0.000 0.207 357 A C 0.487 178.067 177.584 -0.007 0.000 1.224 357 A CA 0.589 52.606 52.037 -0.034 0.000 0.749 357 A CB 0.188 19.174 19.000 -0.024 0.000 0.884 357 A HN 0.770 nan 8.150 nan 0.000 0.467 358 D N -2.026 118.381 120.400 0.012 0.000 2.803 358 D HA 0.475 5.117 4.640 0.005 0.000 0.218 358 D C -1.714 174.607 176.300 0.036 0.000 1.245 358 D CA -0.141 53.873 54.000 0.023 0.000 0.821 358 D CB 2.108 42.925 40.800 0.029 0.000 1.626 358 D HN -0.026 nan 8.370 nan 0.000 0.487 359 V N 3.657 123.592 119.914 0.036 0.000 2.487 359 V HA 0.708 4.831 4.120 0.005 0.000 0.298 359 V C -0.483 175.635 176.094 0.040 0.000 1.028 359 V CA -0.671 61.654 62.300 0.042 0.000 0.860 359 V CB 1.619 33.466 31.823 0.039 0.000 0.991 359 V HN 0.623 nan 8.190 nan 0.000 0.427 360 R N 3.346 123.872 120.500 0.044 0.000 2.548 360 R HA 0.888 5.231 4.340 0.005 0.000 0.280 360 R C -2.144 174.179 176.300 0.040 0.000 1.061 360 R CA -0.733 55.390 56.100 0.039 0.000 0.915 360 R CB 2.083 32.407 30.300 0.040 0.000 1.210 360 R HN 0.339 nan 8.270 nan 0.000 0.442 361 V N 3.352 123.285 119.914 0.033 0.000 2.735 361 V HA 0.591 4.714 4.120 0.005 0.000 0.310 361 V C -1.221 174.889 176.094 0.026 0.000 1.061 361 V CA -0.913 61.408 62.300 0.035 0.000 0.913 361 V CB 1.998 33.842 31.823 0.033 0.000 1.005 361 V HN 0.704 nan 8.190 nan 0.000 0.428 362 L N 3.975 125.218 121.223 0.034 0.000 2.516 362 L HA 0.854 5.196 4.340 0.005 0.000 0.267 362 L C 0.340 177.248 176.870 0.062 0.000 0.957 362 L CA 1.262 56.118 54.840 0.026 0.000 0.860 362 L CB 1.318 43.367 42.059 -0.016 0.000 1.265 362 L HN 1.066 nan 8.230 nan 0.000 0.403 363 G N 3.953 112.794 108.800 0.068 0.000 2.611 363 G HA2 -0.188 3.774 3.960 0.005 0.000 0.301 363 G HA3 -0.188 3.774 3.960 0.005 0.000 0.301 363 G C 0.530 175.466 174.900 0.060 0.000 1.233 363 G CA 0.442 45.585 45.100 0.071 0.000 0.993 363 G HN 1.855 nan 8.290 nan 0.000 0.553 364 A N -0.017 122.848 122.820 0.075 0.000 2.734 364 A HA 0.659 4.981 4.320 0.005 0.000 0.279 364 A C 0.442 178.092 177.584 0.111 0.000 1.386 364 A CA 0.163 52.255 52.037 0.092 0.000 0.987 364 A CB -0.545 18.530 19.000 0.124 0.000 1.041 364 A HN 0.733 nan 8.150 nan 0.000 0.569 365 I N 0.325 120.953 120.570 0.097 0.000 2.410 365 I HA 0.479 4.651 4.170 0.005 0.000 0.286 365 I C 0.375 176.530 176.117 0.065 0.000 1.009 365 I CA -0.543 60.806 61.300 0.082 0.000 1.111 365 I CB 2.111 40.184 38.000 0.122 0.000 1.262 365 I HN 0.231 nan 8.210 nan 0.000 0.443 366 G N 5.937 114.773 108.800 0.059 0.000 2.502 366 G HA2 0.625 4.588 3.960 0.005 0.000 0.311 366 G HA3 0.625 4.588 3.960 0.005 0.000 0.311 366 G C -0.964 173.987 174.900 0.086 0.000 1.270 366 G CA -0.372 44.763 45.100 0.058 0.000 0.948 366 G HN 0.316 nan 8.290 nan 0.000 0.487 367 V N 2.672 122.637 119.914 0.084 0.000 2.495 367 V HA 0.470 4.593 4.120 0.005 0.000 0.298 367 V C -0.298 175.853 176.094 0.094 0.000 1.031 367 V CA -0.772 61.593 62.300 0.108 0.000 0.871 367 V CB 1.891 33.760 31.823 0.077 0.000 0.988 367 V HN 0.501 nan 8.190 nan 0.000 0.432 368 V N 4.251 124.235 119.914 0.117 0.000 2.326 368 V HA 0.377 4.500 4.120 0.005 0.000 0.281 368 V C 0.038 176.207 176.094 0.125 0.000 1.015 368 V CA -0.492 61.873 62.300 0.108 0.000 0.823 368 V CB 1.392 33.285 31.823 0.117 0.000 1.009 368 V HN 0.977 nan 8.190 nan 0.000 0.436 369 E N 3.609 123.866 120.200 0.094 0.000 2.249 369 E HA 0.550 4.903 4.350 0.005 0.000 0.280 369 E C 0.073 176.718 176.600 0.075 0.000 1.016 369 E CA -0.393 56.062 56.400 0.092 0.000 0.830 369 E CB 1.403 31.141 29.700 0.063 0.000 1.081 369 E HN 0.795 nan 8.360 nan 0.000 0.395 370 T N 0.229 114.841 114.554 0.097 0.000 2.937 370 T HA 0.241 4.594 4.350 0.005 0.000 0.283 370 T C 1.150 175.844 174.700 -0.010 0.000 1.012 370 T CA -0.012 62.112 62.100 0.039 0.000 0.997 370 T CB 1.399 70.371 68.868 0.173 0.000 1.136 370 T HN 0.533 nan 8.240 nan 0.000 0.551 371 T N -2.224 112.246 114.554 -0.140 0.000 3.035 371 T HA 0.141 4.494 4.350 0.005 0.000 0.259 371 T C 0.356 175.102 174.700 0.077 0.000 1.078 371 T CA 0.486 62.507 62.100 -0.132 0.000 1.132 371 T CB -0.357 68.316 68.868 -0.325 0.000 0.900 371 T HN 0.714 nan 8.240 nan 0.000 0.480 372 H N 1.252 120.309 119.070 -0.022 0.000 2.747 372 H HA 0.605 5.164 4.556 0.005 0.000 0.371 372 H C -2.836 172.602 175.328 0.183 0.000 1.161 372 H CA -3.085 52.996 56.048 0.055 0.000 1.167 372 H CB 1.223 31.012 29.762 0.045 0.000 1.732 372 H HN 0.058 nan 8.280 nan 0.000 0.544 373 P HA 0.027 nan 4.420 nan 0.000 0.272 373 P C -0.113 177.314 177.300 0.212 0.000 1.230 373 P CA -0.422 62.782 63.100 0.174 0.000 0.788 373 P CB 0.587 32.318 31.700 0.051 0.000 0.949 374 V N -1.360 118.602 119.914 0.080 0.000 3.036 374 V HA 0.452 4.575 4.120 0.005 0.000 0.308 374 V C 0.302 176.364 176.094 -0.052 0.000 1.070 374 V CA -0.707 61.542 62.300 -0.086 0.000 1.056 374 V CB 0.862 32.600 31.823 -0.142 0.000 1.084 374 V HN 0.414 nan 8.190 nan 0.000 0.471 375 N N 3.593 122.237 118.700 -0.093 0.000 2.645 375 N HA 0.237 4.980 4.740 0.005 0.000 0.233 375 N C 0.786 176.273 175.510 -0.039 0.000 1.058 375 N CA -0.459 52.572 53.050 -0.032 0.000 0.942 375 N CB 0.764 39.250 38.487 -0.002 0.000 1.210 375 N HN 0.762 nan 8.380 nan 0.000 0.512 376 M N 1.857 121.456 119.600 -0.003 0.000 2.226 376 M HA -0.235 4.247 4.480 0.005 0.000 0.257 376 M C 1.863 178.171 176.300 0.014 0.000 1.070 376 M CA 1.958 57.269 55.300 0.019 0.000 1.087 376 M CB -1.654 30.991 32.600 0.076 0.000 1.278 376 M HN 0.624 nan 8.290 nan 0.000 0.426 377 A N -0.372 122.468 122.820 0.034 0.000 1.940 377 A HA -0.024 4.299 4.320 0.005 0.000 0.219 377 A C 2.391 179.996 177.584 0.034 0.000 1.176 377 A CA 2.483 54.549 52.037 0.049 0.000 0.631 377 A CB -0.912 18.115 19.000 0.044 0.000 0.814 377 A HN 0.570 nan 8.150 nan 0.000 0.446 378 A N -0.861 121.967 122.820 0.013 0.000 1.872 378 A HA 0.099 4.422 4.320 0.005 0.000 0.214 378 A C 2.075 179.573 177.584 -0.144 0.000 1.187 378 A CA 1.527 53.578 52.037 0.023 0.000 0.614 378 A CB -0.577 18.489 19.000 0.110 0.000 0.826 378 A HN 0.596 nan 8.150 nan 0.000 0.442 379 L N -0.398 120.645 121.223 -0.300 0.000 2.093 379 L HA -0.135 4.207 4.340 0.005 0.000 0.208 379 L C 2.405 178.931 176.870 -0.573 0.000 1.085 379 L CA 2.480 56.880 54.840 -0.732 0.000 0.755 379 L CB -0.776 40.908 42.059 -0.624 0.000 0.904 379 L HN 0.489 nan 8.230 nan 0.000 0.435 380 Q N 0.057 119.728 119.800 -0.215 0.000 2.084 380 Q HA -0.257 4.086 4.340 0.005 0.000 0.202 380 Q C 2.350 178.302 176.000 -0.079 0.000 0.978 380 Q CA 2.197 57.947 55.803 -0.089 0.000 0.844 380 Q CB -0.234 28.518 28.738 0.024 0.000 0.898 380 Q HN 0.537 nan 8.270 nan 0.000 0.426 381 K N -1.008 119.389 120.400 -0.005 0.000 2.057 381 K HA -0.157 4.165 4.320 0.005 0.000 0.206 381 K C 1.918 178.484 176.600 -0.057 0.000 1.050 381 K CA 1.254 57.573 56.287 0.053 0.000 0.935 381 K CB -0.421 32.151 32.500 0.119 0.000 0.715 381 K HN 0.287 nan 8.250 nan 0.000 0.439 382 F N 0.781 120.532 119.950 -0.332 0.000 2.095 382 F HA -0.166 4.363 4.527 0.004 0.000 0.298 382 F C 1.482 177.100 175.800 -0.303 0.000 1.104 382 F CA 1.545 59.297 58.000 -0.413 0.000 1.232 382 F CB -0.461 37.971 39.000 -0.947 0.000 0.987 382 F HN -0.001 nan 8.300 nan 0.000 0.475 383 F N -0.099 119.623 119.950 -0.380 0.000 2.069 383 F HA -0.261 4.269 4.527 0.004 0.000 0.298 383 F C 2.423 177.992 175.800 -0.384 0.000 1.113 383 F CA 1.278 59.014 58.000 -0.440 0.000 1.214 383 F CB -0.905 37.883 39.000 -0.353 0.000 0.978 383 F HN -0.221 nan 8.300 nan 0.000 0.474 384 V N 0.100 119.939 119.914 -0.125 0.000 2.469 384 V HA -0.306 3.817 4.120 0.005 0.000 0.251 384 V C 1.919 177.928 176.094 -0.142 0.000 1.064 384 V CA 2.008 64.217 62.300 -0.151 0.000 1.066 384 V CB -0.630 31.020 31.823 -0.290 0.000 0.667 384 V HN 0.367 nan 8.190 nan 0.000 0.461 385 E N -0.597 119.494 120.200 -0.182 0.000 2.208 385 E HA -0.170 4.183 4.350 0.005 0.000 0.193 385 E C 2.048 178.521 176.600 -0.213 0.000 0.988 385 E CA 0.634 56.936 56.400 -0.164 0.000 0.828 385 E CB -0.066 29.547 29.700 -0.144 0.000 0.763 385 E HN 0.529 nan 8.360 nan 0.000 0.478 386 Q N -0.487 119.112 119.800 -0.335 0.000 2.444 386 Q HA 0.037 4.380 4.340 0.005 0.000 0.206 386 Q C 0.956 176.865 176.000 -0.152 0.000 0.948 386 Q CA 0.740 56.372 55.803 -0.285 0.000 0.946 386 Q CB 0.711 29.205 28.738 -0.406 0.000 1.027 386 Q HN 0.405 nan 8.270 nan 0.000 0.513 387 G N 0.807 109.534 108.800 -0.122 0.000 2.176 387 G HA2 -0.257 3.706 3.960 0.005 0.000 0.252 387 G HA3 -0.257 3.706 3.960 0.005 0.000 0.252 387 G C 0.190 175.048 174.900 -0.070 0.000 1.024 387 G CA 0.520 45.572 45.100 -0.080 0.000 0.755 387 G HN 0.389 nan 8.290 nan 0.000 0.507 388 V N -4.267 115.599 119.914 -0.080 0.000 2.876 388 V HA 0.833 4.956 4.120 0.005 0.000 0.312 388 V C -0.045 176.022 176.094 -0.046 0.000 1.085 388 V CA -1.695 60.558 62.300 -0.078 0.000 0.945 388 V CB 2.139 33.875 31.823 -0.145 0.000 1.017 388 V HN 0.618 nan 8.190 nan 0.000 0.428 389 W N 5.736 126.885 121.300 -0.251 0.000 2.283 389 W HA 0.749 5.412 4.660 0.005 0.000 0.317 389 W C -1.794 174.509 176.519 -0.361 0.000 1.042 389 W CA -0.751 56.423 57.345 -0.285 0.000 1.348 389 W CB 1.240 30.547 29.460 -0.255 0.000 1.216 389 W HN 0.629 nan 8.180 nan 0.000 0.404 390 I N 6.113 126.046 120.570 -1.062 0.000 2.499 390 I HA 0.237 4.410 4.170 0.005 0.000 0.288 390 I C -0.357 175.107 176.117 -1.089 0.000 1.048 390 I CA -0.873 59.757 61.300 -1.117 0.000 1.062 390 I CB 2.436 39.612 38.000 -1.375 0.000 1.238 390 I HN 0.218 nan 8.210 nan 0.000 0.426 391 R N 8.183 128.137 120.500 -0.910 0.000 2.287 391 R HA 0.487 4.830 4.340 0.005 0.000 0.316 391 R C -2.615 173.484 176.300 -0.335 0.000 1.050 391 R CA -1.648 54.091 56.100 -0.602 0.000 0.983 391 R CB 0.845 30.834 30.300 -0.518 0.000 1.140 391 R HN 0.235 nan 8.270 nan 0.000 0.528 392 P HA 0.235 nan 4.420 nan 0.000 0.276 392 P C -1.253 176.202 177.300 0.259 0.000 1.244 392 P CA -0.291 62.827 63.100 0.031 0.000 0.801 392 P CB 0.764 32.503 31.700 0.066 0.000 1.006 393 F N 0.626 120.669 119.950 0.155 0.000 2.617 393 F HA 0.462 4.991 4.527 0.005 0.000 0.325 393 F C 0.732 176.591 175.800 0.099 0.000 1.179 393 F CA 0.425 58.501 58.000 0.127 0.000 0.965 393 F CB 1.168 40.228 39.000 0.100 0.000 1.232 393 F HN 0.765 nan 8.300 nan 0.000 0.461 394 G N 5.886 114.569 108.800 -0.195 0.000 2.595 394 G HA2 -0.335 3.628 3.960 0.005 0.000 0.297 394 G HA3 -0.335 3.628 3.960 0.005 0.000 0.297 394 G C 0.559 175.454 174.900 -0.008 0.000 1.181 394 G CA 0.431 45.388 45.100 -0.240 0.000 0.963 394 G HN 0.614 nan 8.290 nan 0.000 0.541 395 K N 0.469 120.895 120.400 0.044 0.000 2.576 395 K HA 0.513 4.836 4.320 0.005 0.000 0.209 395 K C -0.216 176.478 176.600 0.157 0.000 1.049 395 K CA -0.080 56.280 56.287 0.120 0.000 1.140 395 K CB 0.160 32.714 32.500 0.090 0.000 0.871 395 K HN 0.320 nan 8.250 nan 0.000 0.479 396 L N 1.538 122.872 121.223 0.185 0.000 2.376 396 L HA 0.522 4.864 4.340 0.005 0.000 0.275 396 L C -0.599 176.450 176.870 0.299 0.000 0.987 396 L CA -0.729 54.254 54.840 0.239 0.000 0.828 396 L CB 1.881 44.081 42.059 0.235 0.000 1.249 396 L HN -0.019 nan 8.230 nan 0.000 0.409 397 I N 4.242 124.963 120.570 0.252 0.000 2.354 397 I HA 0.364 4.537 4.170 0.005 0.000 0.286 397 I C -0.908 175.306 176.117 0.162 0.000 1.007 397 I CA -0.640 60.757 61.300 0.161 0.000 1.167 397 I CB 0.872 38.971 38.000 0.165 0.000 1.320 397 I HN 0.501 nan 8.210 nan 0.000 0.458 398 Y N 5.192 125.466 120.300 -0.043 0.000 2.576 398 Y HA 0.847 5.399 4.550 0.004 0.000 0.346 398 Y C -1.592 174.223 175.900 -0.141 0.000 1.018 398 Y CA -1.379 56.677 58.100 -0.073 0.000 1.050 398 Y CB 1.364 39.786 38.460 -0.064 0.000 1.280 398 Y HN 0.235 nan 8.280 nan 0.000 0.474 399 L N 4.224 125.435 121.223 -0.020 0.000 2.365 399 L HA 0.607 4.950 4.340 0.005 0.000 0.273 399 L C -0.519 176.329 176.870 -0.036 0.000 1.000 399 L CA -1.182 53.593 54.840 -0.108 0.000 0.819 399 L CB 2.076 44.087 42.059 -0.080 0.000 1.284 399 L HN 0.929 nan 8.230 nan 0.000 0.418 400 M N 1.762 121.310 119.600 -0.086 0.000 2.542 400 M HA 0.389 4.871 4.480 0.005 0.000 0.273 400 M C -2.958 173.329 176.300 -0.022 0.000 1.296 400 M CA -1.401 53.860 55.300 -0.066 0.000 0.631 400 M CB 1.019 33.470 32.600 -0.248 0.000 1.747 400 M HN 0.083 nan 8.290 nan 0.000 0.378 401 P HA 0.508 nan 4.420 nan 0.000 0.276 401 P C -2.757 174.594 177.300 0.085 0.000 1.261 401 P CA -1.108 62.015 63.100 0.038 0.000 0.800 401 P CB -0.141 31.584 31.700 0.041 0.000 1.066 402 P HA 0.065 nan 4.420 nan 0.000 0.271 402 P C 0.631 178.032 177.300 0.170 0.000 1.218 402 P CA 0.171 63.260 63.100 -0.019 0.000 0.780 402 P CB -0.068 31.600 31.700 -0.054 0.000 0.901 403 Y N 1.530 121.846 120.300 0.026 0.000 2.421 403 Y HA -0.058 4.495 4.550 0.005 0.000 0.292 403 Y C 1.844 177.797 175.900 0.090 0.000 1.136 403 Y CA 0.626 58.770 58.100 0.075 0.000 1.255 403 Y CB -1.390 37.136 38.460 0.110 0.000 0.991 403 Y HN 0.309 nan 8.280 nan 0.000 0.552 404 I N -2.148 118.562 120.570 0.233 0.000 3.735 404 I HA 0.148 4.320 4.170 0.005 0.000 0.310 404 I C 0.795 176.984 176.117 0.121 0.000 1.270 404 I CA -0.092 61.311 61.300 0.173 0.000 1.207 404 I CB -0.366 37.733 38.000 0.165 0.000 1.013 404 I HN -0.089 nan 8.210 nan 0.000 0.452 405 I N 2.676 123.316 120.570 0.116 0.000 2.752 405 I HA 0.008 4.181 4.170 0.005 0.000 0.289 405 I C 0.084 176.241 176.117 0.066 0.000 1.197 405 I CA 0.120 61.469 61.300 0.082 0.000 1.432 405 I CB 0.497 38.541 38.000 0.074 0.000 1.359 405 I HN 0.195 nan 8.210 nan 0.000 0.571 406 L N 9.142 130.395 121.223 0.049 0.000 2.417 406 L HA 0.220 4.562 4.340 0.005 0.000 0.268 406 L C -1.498 175.390 176.870 0.030 0.000 1.158 406 L CA -1.404 53.459 54.840 0.038 0.000 0.819 406 L CB 0.213 42.289 42.059 0.029 0.000 1.112 406 L HN 0.511 nan 8.230 nan 0.000 0.458 407 P HA -0.226 nan 4.420 nan 0.000 0.217 407 P C 1.239 178.549 177.300 0.017 0.000 1.148 407 P CA 0.959 64.071 63.100 0.021 0.000 0.828 407 P CB 0.125 31.836 31.700 0.018 0.000 0.783 408 Q N -0.111 119.698 119.800 0.015 0.000 2.079 408 Q HA -0.217 4.126 4.340 0.005 0.000 0.200 408 Q C 2.115 178.120 176.000 0.009 0.000 0.974 408 Q CA 1.758 57.568 55.803 0.011 0.000 0.840 408 Q CB -0.343 28.401 28.738 0.009 0.000 0.898 408 Q HN 0.371 nan 8.270 nan 0.000 0.430 409 Q N 0.028 119.834 119.800 0.011 0.000 2.046 409 Q HA -0.157 4.186 4.340 0.005 0.000 0.200 409 Q C 2.167 178.170 176.000 0.004 0.000 0.975 409 Q CA 1.188 56.996 55.803 0.007 0.000 0.836 409 Q CB -0.148 28.599 28.738 0.015 0.000 0.896 409 Q HN 0.223 nan 8.270 nan 0.000 0.428 410 L N 1.130 122.360 121.223 0.011 0.000 2.079 410 L HA -0.234 4.109 4.340 0.005 0.000 0.210 410 L C 2.274 179.146 176.870 0.004 0.000 1.081 410 L CA 1.884 56.729 54.840 0.008 0.000 0.752 410 L CB -0.608 41.463 42.059 0.019 0.000 0.896 410 L HN 0.229 nan 8.230 nan 0.000 0.433 411 Q N -0.915 118.890 119.800 0.008 0.000 2.124 411 Q HA -0.216 4.126 4.340 0.005 0.000 0.202 411 Q C 2.316 178.321 176.000 0.009 0.000 0.977 411 Q CA 1.498 57.307 55.803 0.011 0.000 0.850 411 Q CB -0.001 28.745 28.738 0.013 0.000 0.901 411 Q HN 0.487 nan 8.270 nan 0.000 0.429 412 R N -0.280 120.220 120.500 0.000 0.000 2.120 412 R HA -0.100 4.243 4.340 0.005 0.000 0.234 412 R C 2.284 178.574 176.300 -0.016 0.000 1.123 412 R CA 1.059 57.155 56.100 -0.006 0.000 0.975 412 R CB -0.139 30.151 30.300 -0.017 0.000 0.866 412 R HN 0.306 nan 8.270 nan 0.000 0.446 413 L N -0.084 121.120 121.223 -0.033 0.000 2.044 413 L HA -0.140 4.203 4.340 0.005 0.000 0.205 413 L C 2.721 179.567 176.870 -0.039 0.000 1.075 413 L CA 1.738 56.536 54.840 -0.071 0.000 0.747 413 L CB -0.830 41.176 42.059 -0.087 0.000 0.903 413 L HN 0.360 nan 8.230 nan 0.000 0.435 414 T N -2.514 112.035 114.554 -0.008 0.000 2.821 414 T HA -0.083 4.270 4.350 0.005 0.000 0.267 414 T C 1.950 176.682 174.700 0.054 0.000 1.046 414 T CA 0.857 62.968 62.100 0.019 0.000 1.139 414 T CB -0.350 68.531 68.868 0.021 0.000 0.871 414 T HN 0.281 nan 8.240 nan 0.000 0.454 415 A N 2.028 124.880 122.820 0.053 0.000 1.908 415 A HA 0.261 4.583 4.320 0.005 0.000 0.218 415 A C 2.834 180.502 177.584 0.139 0.000 1.181 415 A CA 2.031 54.117 52.037 0.081 0.000 0.627 415 A CB -1.434 17.603 19.000 0.061 0.000 0.818 415 A HN 0.774 nan 8.150 nan 0.000 0.445 416 A N -0.700 122.206 122.820 0.144 0.000 1.898 416 A HA 0.040 4.363 4.320 0.005 0.000 0.216 416 A C 2.237 180.078 177.584 0.429 0.000 1.181 416 A CA 1.714 53.924 52.037 0.288 0.000 0.620 416 A CB -0.881 18.235 19.000 0.194 0.000 0.819 416 A HN 0.379 nan 8.150 nan 0.000 0.442 417 V N 0.999 121.064 119.914 0.253 0.000 2.295 417 V HA -0.256 3.867 4.120 0.005 0.000 0.246 417 V C 2.310 178.538 176.094 0.223 0.000 1.049 417 V CA 2.064 64.512 62.300 0.247 0.000 1.024 417 V CB -0.920 30.962 31.823 0.098 0.000 0.648 417 V HN 0.566 nan 8.190 nan 0.000 0.447 418 N N -0.049 118.750 118.700 0.165 0.000 2.223 418 N HA -0.191 4.552 4.740 0.005 0.000 0.185 418 N C 2.045 177.643 175.510 0.147 0.000 1.016 418 N CA 1.448 54.578 53.050 0.133 0.000 0.863 418 N CB -0.223 38.324 38.487 0.099 0.000 0.983 418 N HN 0.452 nan 8.380 nan 0.000 0.429 419 R N 0.674 121.291 120.500 0.194 0.000 2.119 419 R HA 0.080 4.423 4.340 0.005 0.000 0.222 419 R C 2.040 178.417 176.300 0.129 0.000 1.088 419 R CA 0.968 57.182 56.100 0.189 0.000 0.984 419 R CB -0.041 30.448 30.300 0.316 0.000 0.884 419 R HN 0.089 nan 8.270 nan 0.000 0.447 420 A N 0.481 123.398 122.820 0.161 0.000 1.969 420 A HA -0.079 4.243 4.320 0.005 0.000 0.218 420 A C 1.859 179.609 177.584 0.277 0.000 1.169 420 A CA 1.438 53.522 52.037 0.078 0.000 0.635 420 A CB -0.236 18.784 19.000 0.034 0.000 0.810 420 A HN 0.304 nan 8.150 nan 0.000 0.445 421 V N -3.531 116.548 119.914 0.274 0.000 3.514 421 V HA 0.109 4.232 4.120 0.005 0.000 0.301 421 V C 1.409 177.573 176.094 0.116 0.000 1.346 421 V CA 0.499 62.980 62.300 0.302 0.000 1.156 421 V CB -0.160 31.800 31.823 0.229 0.000 1.029 421 V HN 0.309 nan 8.190 nan 0.000 0.428 422 Q N 2.467 122.319 119.800 0.087 0.000 2.230 422 Q HA 0.090 4.433 4.340 0.005 0.000 0.202 422 Q C 0.597 176.583 176.000 -0.024 0.000 0.963 422 Q CA 1.604 57.419 55.803 0.020 0.000 0.866 422 Q CB 0.002 28.751 28.738 0.018 0.000 0.931 422 Q HN 1.081 nan 8.270 nan 0.000 0.452 423 D N -2.534 117.849 120.400 -0.028 0.000 2.677 423 D HA -0.001 4.642 4.640 0.005 0.000 0.298 423 D C 0.040 176.327 176.300 -0.020 0.000 1.250 423 D CA -0.492 53.466 54.000 -0.069 0.000 0.888 423 D CB 0.078 40.815 40.800 -0.104 0.000 1.397 423 D HN -0.123 nan 8.370 nan 0.000 0.461 424 E N -0.600 119.577 120.200 -0.038 0.000 2.463 424 E HA 0.014 4.367 4.350 0.005 0.000 0.191 424 E C 0.566 177.166 176.600 0.001 0.000 1.083 424 E CA 0.139 56.583 56.400 0.073 0.000 0.872 424 E CB -0.596 29.122 29.700 0.030 0.000 0.966 424 E HN 0.463 nan 8.360 nan 0.000 0.491 425 T N 1.032 115.435 114.554 -0.251 0.000 2.685 425 T HA -0.158 4.195 4.350 0.005 0.000 0.268 425 T C 0.772 175.167 174.700 -0.508 0.000 1.034 425 T CA 1.417 63.196 62.100 -0.535 0.000 1.149 425 T CB -0.301 67.929 68.868 -1.064 0.000 0.860 425 T HN 0.346 nan 8.240 nan 0.000 0.449 426 F N -0.334 119.548 119.950 -0.114 0.000 2.684 426 F HA 0.433 4.963 4.527 0.005 0.000 0.298 426 F C -0.143 175.371 175.800 -0.476 0.000 1.120 426 F CA -0.999 56.805 58.000 -0.328 0.000 1.332 426 F CB 0.173 38.844 39.000 -0.548 0.000 0.986 426 F HN 0.014 nan 8.300 nan 0.000 0.524 427 F N -0.902 119.080 119.950 0.053 0.000 2.522 427 F HA 0.642 5.172 4.527 0.005 0.000 0.324 427 F C 0.402 176.236 175.800 0.057 0.000 1.077 427 F CA -1.012 57.029 58.000 0.068 0.000 0.944 427 F CB 1.415 40.457 39.000 0.071 0.000 1.175 427 F HN -0.066 nan 8.300 nan 0.000 0.468 428 C N 0.000 119.455 119.300 0.259 0.000 2.653 428 C HA 0.000 4.463 4.460 0.005 0.000 0.325 428 C CA 0.000 59.094 59.018 0.127 0.000 1.963 428 C CB 0.000 27.787 27.740 0.078 0.000 2.134 428 C HN 0.000 nan 8.230 nan 0.000 0.568