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 1wmb_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLKGKVAVVT GSTSGIGLGI ATALAAQGAD IVLNGFGDAA EIEKVRAGLA DATA SEQUENCE AQHGVKVLYD GADLSKGEAV RGLVDNAVRQ MGRIDILVNN AGIQHTALIE DATA SEQUENCE DFPTEKWDAI LALNLSAVFH GTAAALPHMK KQGFGRIINI ASAHGLVASA DATA SEQUENCE NKSAYVAAKH GVVGFTKVTA LETAGQGITA NAICPGWVRT PLVEKQISAL DATA SEQUENCE AEKNGVDQET AARELLSEKQ PSLQFVTPEQ LGGTAVFLAS DAAAQITGTT DATA SEQUENCE VSVDGGWTAR 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 0.000 176.286 176.300 -0.024 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 L N 0.490 121.695 121.223 -0.030 0.000 3.393 2 L HA 0.303 4.644 4.340 0.001 0.000 0.319 2 L C -0.098 176.739 176.870 -0.055 0.000 1.309 2 L CA -0.261 54.550 54.840 -0.049 0.000 0.962 2 L CB 0.492 42.534 42.059 -0.028 0.000 1.391 2 L HN 0.529 nan 8.230 nan 0.000 0.607 3 K N 0.959 121.330 120.400 -0.048 0.000 2.451 3 K HA 0.313 4.634 4.320 0.001 0.000 0.280 3 K C 1.218 177.783 176.600 -0.060 0.000 1.020 3 K CA 0.851 57.113 56.287 -0.042 0.000 1.008 3 K CB 0.556 33.037 32.500 -0.031 0.000 0.917 3 K HN 0.341 nan 8.250 nan 0.000 0.478 4 G N 2.318 111.088 108.800 -0.050 0.000 2.175 4 G HA2 -0.271 3.690 3.960 0.001 0.000 0.244 4 G HA3 -0.271 3.690 3.960 0.001 0.000 0.244 4 G C -0.114 174.745 174.900 -0.069 0.000 0.982 4 G CA -0.077 44.989 45.100 -0.057 0.000 0.641 4 G HN 0.524 nan 8.290 nan 0.000 0.527 5 K N -0.212 120.146 120.400 -0.071 0.000 2.123 5 K HA 0.702 5.023 4.320 0.001 0.000 0.248 5 K C -0.308 176.278 176.600 -0.022 0.000 0.969 5 K CA -0.752 55.498 56.287 -0.062 0.000 0.882 5 K CB 2.515 34.966 32.500 -0.082 0.000 1.080 5 K HN 0.030 nan 8.250 nan 0.000 0.441 6 V N 1.441 121.354 119.914 -0.002 0.000 2.448 6 V HA 0.542 4.663 4.120 0.001 0.000 0.295 6 V C -0.730 175.374 176.094 0.018 0.000 1.025 6 V CA -0.854 61.447 62.300 0.002 0.000 0.859 6 V CB 1.426 33.243 31.823 -0.009 0.000 0.988 6 V HN 0.887 nan 8.190 nan 0.000 0.431 7 A N 4.546 127.373 122.820 0.012 0.000 2.331 7 A HA 0.867 5.188 4.320 0.001 0.000 0.320 7 A C -0.934 176.655 177.584 0.009 0.000 1.138 7 A CA -0.558 51.489 52.037 0.016 0.000 0.790 7 A CB 1.680 20.689 19.000 0.016 0.000 1.206 7 A HN 0.642 nan 8.150 nan 0.000 0.470 8 V N 3.047 122.965 119.914 0.006 0.000 2.384 8 V HA 0.476 4.597 4.120 0.001 0.000 0.287 8 V C -0.572 175.525 176.094 0.005 0.000 1.020 8 V CA -0.395 61.905 62.300 0.000 0.000 0.850 8 V CB 1.527 33.343 31.823 -0.011 0.000 0.987 8 V HN 0.644 nan 8.190 nan 0.000 0.436 9 V N 4.261 124.181 119.914 0.010 0.000 2.409 9 V HA 0.382 4.503 4.120 0.001 0.000 0.290 9 V C 0.443 176.544 176.094 0.012 0.000 1.017 9 V CA -0.616 61.692 62.300 0.013 0.000 0.841 9 V CB 2.017 33.853 31.823 0.021 0.000 1.003 9 V HN 0.996 nan 8.190 nan 0.000 0.426 10 T N 0.934 115.487 114.554 -0.001 0.000 2.898 10 T HA 0.466 4.817 4.350 0.001 0.000 0.301 10 T C 1.122 175.821 174.700 -0.001 0.000 1.049 10 T CA 0.407 62.499 62.100 -0.013 0.000 1.095 10 T CB 1.207 70.056 68.868 -0.032 0.000 0.976 10 T HN 1.961 nan 8.240 nan 0.000 0.539 11 G N 1.560 110.357 108.800 -0.006 0.000 2.393 11 G HA2 -0.230 3.731 3.960 0.001 0.000 0.299 11 G HA3 -0.230 3.731 3.960 0.001 0.000 0.299 11 G C 0.465 175.387 174.900 0.036 0.000 0.990 11 G CA 0.343 45.448 45.100 0.008 0.000 1.118 11 G HN 1.685 nan 8.290 nan 0.000 0.513 12 S N -1.672 114.063 115.700 0.058 0.000 2.602 12 S HA 0.234 4.705 4.470 0.001 0.000 0.240 12 S C 1.773 176.414 174.600 0.069 0.000 0.992 12 S CA 0.866 59.102 58.200 0.059 0.000 0.971 12 S CB 0.475 63.709 63.200 0.056 0.000 0.855 12 S HN 1.118 nan 8.310 nan 0.000 0.481 13 T N -0.303 114.298 114.554 0.078 0.000 3.118 13 T HA 0.252 4.603 4.350 0.001 0.000 0.260 13 T C 0.761 175.480 174.700 0.032 0.000 1.139 13 T CA 0.589 62.719 62.100 0.050 0.000 1.085 13 T CB -0.477 68.418 68.868 0.046 0.000 0.934 13 T HN 0.709 nan 8.240 nan 0.000 0.518 14 S N -1.839 113.885 115.700 0.040 0.000 2.636 14 S HA 0.632 5.103 4.470 0.001 0.000 0.266 14 S C 0.602 175.225 174.600 0.038 0.000 1.147 14 S CA -0.377 57.844 58.200 0.034 0.000 0.815 14 S CB 1.004 64.224 63.200 0.033 0.000 1.119 14 S HN 1.249 nan 8.310 nan 0.000 0.470 15 G N 1.338 110.159 108.800 0.036 0.000 2.634 15 G HA2 -0.308 3.653 3.960 0.001 0.000 0.309 15 G HA3 -0.308 3.653 3.960 0.001 0.000 0.309 15 G C 0.798 175.724 174.900 0.044 0.000 1.265 15 G CA 0.644 45.769 45.100 0.040 0.000 0.998 15 G HN 1.325 nan 8.290 nan 0.000 0.551 16 I N 1.531 122.131 120.570 0.049 0.000 2.163 16 I HA -0.122 4.049 4.170 0.001 0.000 0.243 16 I C 3.181 179.323 176.117 0.041 0.000 1.085 16 I CA 2.025 63.354 61.300 0.048 0.000 1.347 16 I CB -0.915 37.116 38.000 0.052 0.000 1.044 16 I HN 0.647 nan 8.210 nan 0.000 0.408 17 G N 1.105 109.928 108.800 0.039 0.000 2.476 17 G HA2 -0.286 3.675 3.960 0.001 0.000 0.218 17 G HA3 -0.286 3.675 3.960 0.001 0.000 0.218 17 G C 1.641 176.563 174.900 0.037 0.000 1.164 17 G CA 0.830 45.951 45.100 0.035 0.000 0.768 17 G HN 0.271 nan 8.290 nan 0.000 0.560 18 L N 1.615 122.861 121.223 0.040 0.000 2.141 18 L HA 0.210 4.551 4.340 0.001 0.000 0.209 18 L C 2.740 179.632 176.870 0.037 0.000 1.094 18 L CA 2.064 56.928 54.840 0.040 0.000 0.763 18 L CB -0.954 41.128 42.059 0.038 0.000 0.908 18 L HN 0.158 nan 8.230 nan 0.000 0.437 19 G N -0.274 108.549 108.800 0.037 0.000 2.418 19 G HA2 -0.221 3.740 3.960 0.001 0.000 0.217 19 G HA3 -0.221 3.740 3.960 0.001 0.000 0.217 19 G C 1.612 176.529 174.900 0.028 0.000 1.158 19 G CA 1.129 46.251 45.100 0.036 0.000 0.771 19 G HN 0.470 nan 8.290 nan 0.000 0.545 20 I N 1.222 121.808 120.570 0.027 0.000 2.286 20 I HA -0.076 4.095 4.170 0.001 0.000 0.245 20 I C 3.269 179.391 176.117 0.008 0.000 1.104 20 I CA 0.841 62.153 61.300 0.021 0.000 1.397 20 I CB -0.216 37.798 38.000 0.024 0.000 1.072 20 I HN 0.221 nan 8.210 nan 0.000 0.417 21 A N 0.521 123.349 122.820 0.013 0.000 1.940 21 A HA -0.200 4.121 4.320 0.001 0.000 0.219 21 A C 2.377 179.949 177.584 -0.019 0.000 1.176 21 A CA 2.462 54.504 52.037 0.007 0.000 0.631 21 A CB -1.056 17.961 19.000 0.028 0.000 0.814 21 A HN 0.393 nan 8.150 nan 0.000 0.446 22 T N 0.089 114.636 114.554 -0.012 0.000 2.812 22 T HA 0.065 4.416 4.350 0.001 0.000 0.264 22 T C 2.233 176.853 174.700 -0.134 0.000 1.042 22 T CA 1.350 63.424 62.100 -0.044 0.000 1.140 22 T CB -0.387 68.503 68.868 0.037 0.000 0.870 22 T HN 0.586 nan 8.240 nan 0.000 0.445 23 A N 1.290 124.073 122.820 -0.062 0.000 1.902 23 A HA 0.036 4.356 4.320 0.001 0.000 0.217 23 A C 2.280 179.813 177.584 -0.085 0.000 1.181 23 A CA 1.144 53.146 52.037 -0.058 0.000 0.623 23 A CB -0.790 18.207 19.000 -0.006 0.000 0.818 23 A HN 0.465 nan 8.150 nan 0.000 0.443 24 L N -0.959 120.224 121.223 -0.068 0.000 2.072 24 L HA -0.136 4.205 4.340 0.001 0.000 0.205 24 L C 3.091 179.900 176.870 -0.103 0.000 1.079 24 L CA 0.917 55.722 54.840 -0.057 0.000 0.752 24 L CB -0.570 41.474 42.059 -0.025 0.000 0.906 24 L HN 0.428 nan 8.230 nan 0.000 0.436 25 A N 0.294 123.016 122.820 -0.164 0.000 1.902 25 A HA -0.175 4.146 4.320 0.001 0.000 0.217 25 A C 2.488 179.866 177.584 -0.344 0.000 1.181 25 A CA 1.689 53.598 52.037 -0.213 0.000 0.623 25 A CB -0.686 18.182 19.000 -0.220 0.000 0.818 25 A HN 0.391 nan 8.150 nan 0.000 0.443 26 A N -1.445 121.037 122.820 -0.563 0.000 2.125 26 A HA -0.114 4.206 4.320 0.001 0.000 0.219 26 A C 1.889 179.415 177.584 -0.097 0.000 1.156 26 A CA 1.420 53.228 52.037 -0.382 0.000 0.671 26 A CB -0.272 18.569 19.000 -0.266 0.000 0.794 26 A HN 0.474 nan 8.150 nan 0.000 0.459 27 Q N -1.524 118.223 119.800 -0.088 0.000 2.403 27 Q HA 0.175 4.516 4.340 0.001 0.000 0.203 27 Q C 1.138 177.124 176.000 -0.024 0.000 0.932 27 Q CA 0.770 56.553 55.803 -0.033 0.000 0.945 27 Q CB 0.251 28.975 28.738 -0.024 0.000 1.045 27 Q HN 0.974 nan 8.270 nan 0.000 0.511 28 G N 0.303 109.086 108.800 -0.029 0.000 2.144 28 G HA2 -0.215 3.746 3.960 0.001 0.000 0.218 28 G HA3 -0.215 3.746 3.960 0.001 0.000 0.218 28 G C 0.175 175.065 174.900 -0.017 0.000 0.988 28 G CA 0.066 45.160 45.100 -0.010 0.000 0.659 28 G HN 0.521 nan 8.290 nan 0.000 0.522 29 A N 0.267 123.071 122.820 -0.027 0.000 2.309 29 A HA 0.619 4.939 4.320 0.001 0.000 0.298 29 A C 0.211 177.788 177.584 -0.011 0.000 1.165 29 A CA -0.303 51.721 52.037 -0.021 0.000 0.821 29 A CB 0.575 19.564 19.000 -0.018 0.000 1.102 29 A HN 0.226 nan 8.150 nan 0.000 0.500 30 D N 1.141 121.537 120.400 -0.006 0.000 2.372 30 D HA 0.342 4.983 4.640 0.001 0.000 0.243 30 D C -0.078 176.225 176.300 0.005 0.000 1.121 30 D CA 0.577 54.579 54.000 0.003 0.000 0.898 30 D CB 0.939 41.739 40.800 0.000 0.000 1.202 30 D HN 0.206 nan 8.370 nan 0.000 0.428 31 I N 1.192 121.771 120.570 0.015 0.000 2.608 31 I HA 0.252 4.423 4.170 0.001 0.000 0.295 31 I C -0.171 175.962 176.117 0.028 0.000 1.049 31 I CA -0.905 60.406 61.300 0.019 0.000 1.063 31 I CB 1.862 39.877 38.000 0.025 0.000 1.248 31 I HN -0.008 nan 8.210 nan 0.000 0.424 32 V N 6.220 126.149 119.914 0.024 0.000 2.350 32 V HA 0.431 4.552 4.120 0.001 0.000 0.285 32 V C 0.282 176.402 176.094 0.043 0.000 1.014 32 V CA -0.521 61.794 62.300 0.024 0.000 0.831 32 V CB 1.718 33.536 31.823 -0.008 0.000 1.000 32 V HN 0.459 nan 8.190 nan 0.000 0.433 33 L N 4.540 125.822 121.223 0.099 0.000 2.439 33 L HA 0.644 4.985 4.340 0.001 0.000 0.259 33 L C 0.301 177.267 176.870 0.160 0.000 1.129 33 L CA -0.187 54.749 54.840 0.161 0.000 0.803 33 L CB 1.006 43.212 42.059 0.245 0.000 1.161 33 L HN 0.742 nan 8.230 nan 0.000 0.462 34 N N -0.170 118.643 118.700 0.188 0.000 2.859 34 N HA 0.558 5.299 4.740 0.001 0.000 0.250 34 N C -1.153 174.468 175.510 0.184 0.000 1.341 34 N CA 0.300 53.417 53.050 0.111 0.000 0.881 34 N CB 2.545 41.016 38.487 -0.028 0.000 1.516 34 N HN 0.790 nan 8.380 nan 0.000 0.503 35 G N 0.870 109.780 108.800 0.182 0.000 2.334 35 G HA2 0.108 4.069 3.960 0.001 0.000 0.566 35 G HA3 0.108 4.069 3.960 0.001 0.000 0.566 35 G C -1.456 173.646 174.900 0.337 0.000 1.413 35 G CA -0.962 44.214 45.100 0.125 0.000 0.993 35 G HN 0.399 nan 8.290 nan 0.000 0.642 36 F N 0.563 120.584 119.950 0.118 0.000 2.403 36 F HA 0.597 5.125 4.527 0.001 0.000 0.320 36 F C 1.404 177.249 175.800 0.074 0.000 1.176 36 F CA 0.746 58.807 58.000 0.102 0.000 1.206 36 F CB 1.723 40.761 39.000 0.063 0.000 1.235 36 F HN 1.211 nan 8.300 nan 0.000 0.565 37 G N 0.908 109.847 108.800 0.231 0.000 2.359 37 G HA2 -0.047 3.914 3.960 0.001 0.000 0.293 37 G HA3 -0.047 3.914 3.960 0.001 0.000 0.293 37 G C -2.202 172.714 174.900 0.027 0.000 1.300 37 G CA -1.024 44.134 45.100 0.097 0.000 0.888 37 G HN 0.546 nan 8.290 nan 0.000 0.541 38 D N 0.867 121.262 120.400 -0.007 0.000 2.358 38 D HA 0.423 5.064 4.640 0.001 0.000 0.258 38 D C 1.654 177.919 176.300 -0.058 0.000 1.223 38 D CA 0.551 54.535 54.000 -0.027 0.000 0.886 38 D CB 1.501 42.286 40.800 -0.024 0.000 1.120 38 D HN 0.692 nan 8.370 nan 0.000 0.482 39 A N 4.602 127.397 122.820 -0.042 0.000 1.903 39 A HA -0.232 4.089 4.320 0.001 0.000 0.219 39 A C 2.136 179.675 177.584 -0.075 0.000 1.191 39 A CA 2.315 54.319 52.037 -0.054 0.000 0.638 39 A CB -0.653 18.346 19.000 -0.003 0.000 0.823 39 A HN 0.703 nan 8.150 nan 0.000 0.451 40 A N -0.863 121.928 122.820 -0.048 0.000 1.858 40 A HA -0.140 4.181 4.320 0.001 0.000 0.216 40 A C 1.964 179.514 177.584 -0.058 0.000 1.190 40 A CA 1.735 53.746 52.037 -0.043 0.000 0.617 40 A CB -0.497 18.486 19.000 -0.027 0.000 0.827 40 A HN 0.464 nan 8.150 nan 0.000 0.443 41 E N 0.095 120.261 120.200 -0.058 0.000 2.085 41 E HA -0.178 4.172 4.350 0.001 0.000 0.194 41 E C 1.995 178.540 176.600 -0.093 0.000 0.994 41 E CA 1.156 57.520 56.400 -0.058 0.000 0.801 41 E CB -0.515 29.158 29.700 -0.044 0.000 0.743 41 E HN 0.722 nan 8.360 nan 0.000 0.453 42 I N 0.963 121.440 120.570 -0.154 0.000 2.163 42 I HA -0.305 3.866 4.170 0.001 0.000 0.243 42 I C 2.572 178.551 176.117 -0.230 0.000 1.085 42 I CA 1.484 62.620 61.300 -0.273 0.000 1.347 42 I CB -0.265 37.398 38.000 -0.562 0.000 1.044 42 I HN 0.086 nan 8.210 nan 0.000 0.408 43 E N 1.624 121.720 120.200 -0.173 0.000 2.118 43 E HA -0.287 4.064 4.350 0.001 0.000 0.195 43 E C 2.053 178.620 176.600 -0.055 0.000 0.992 43 E CA 1.698 58.043 56.400 -0.091 0.000 0.804 43 E CB -0.198 29.473 29.700 -0.049 0.000 0.741 43 E HN 0.268 nan 8.360 nan 0.000 0.458 44 K N -0.449 119.919 120.400 -0.054 0.000 2.057 44 K HA -0.115 4.206 4.320 0.001 0.000 0.207 44 K C 1.988 178.572 176.600 -0.026 0.000 1.049 44 K CA 1.502 57.769 56.287 -0.033 0.000 0.931 44 K CB -0.071 32.410 32.500 -0.030 0.000 0.714 44 K HN 0.089 nan 8.250 nan 0.000 0.440 45 V N 1.238 121.128 119.914 -0.039 0.000 2.295 45 V HA -0.234 3.887 4.120 0.001 0.000 0.246 45 V C 2.530 178.623 176.094 -0.002 0.000 1.049 45 V CA 1.973 64.261 62.300 -0.020 0.000 1.024 45 V CB -0.604 31.200 31.823 -0.032 0.000 0.648 45 V HN 0.400 nan 8.190 nan 0.000 0.447 46 R N 0.399 120.891 120.500 -0.014 0.000 2.082 46 R HA -0.205 4.135 4.340 0.001 0.000 0.234 46 R C 2.352 178.669 176.300 0.028 0.000 1.136 46 R CA 2.000 58.113 56.100 0.022 0.000 0.935 46 R CB -0.607 29.711 30.300 0.030 0.000 0.842 46 R HN 0.462 nan 8.270 nan 0.000 0.430 47 A N 0.171 122.999 122.820 0.014 0.000 1.940 47 A HA -0.104 4.217 4.320 0.001 0.000 0.219 47 A C 2.358 179.949 177.584 0.011 0.000 1.176 47 A CA 1.855 53.900 52.037 0.014 0.000 0.631 47 A CB -1.193 17.810 19.000 0.005 0.000 0.814 47 A HN 0.643 nan 8.150 nan 0.000 0.446 48 G N -0.440 108.364 108.800 0.007 0.000 2.418 48 G HA2 -0.121 3.840 3.960 0.001 0.000 0.217 48 G HA3 -0.121 3.840 3.960 0.001 0.000 0.217 48 G C 1.481 176.389 174.900 0.014 0.000 1.158 48 G CA 1.169 46.270 45.100 0.002 0.000 0.771 48 G HN 0.441 nan 8.290 nan 0.000 0.545 49 L N 1.247 122.500 121.223 0.050 0.000 2.027 49 L HA 0.203 4.544 4.340 0.001 0.000 0.206 49 L C 3.142 180.083 176.870 0.119 0.000 1.074 49 L CA 2.009 56.921 54.840 0.119 0.000 0.745 49 L CB -0.726 41.406 42.059 0.122 0.000 0.898 49 L HN 0.240 nan 8.230 nan 0.000 0.433 50 A N -0.515 122.349 122.820 0.073 0.000 1.865 50 A HA -0.197 4.124 4.320 0.001 0.000 0.217 50 A C 2.439 180.047 177.584 0.040 0.000 1.191 50 A CA 2.205 54.279 52.037 0.061 0.000 0.623 50 A CB -1.269 17.757 19.000 0.043 0.000 0.826 50 A HN 0.553 nan 8.150 nan 0.000 0.444 51 A N -1.295 121.532 122.820 0.012 0.000 1.873 51 A HA -0.160 4.161 4.320 0.001 0.000 0.215 51 A C 2.087 179.640 177.584 -0.051 0.000 1.186 51 A CA 1.669 53.699 52.037 -0.013 0.000 0.616 51 A CB -0.515 18.474 19.000 -0.018 0.000 0.823 51 A HN 0.493 nan 8.150 nan 0.000 0.442 52 Q N -0.394 119.343 119.800 -0.105 0.000 2.170 52 Q HA -0.137 4.204 4.340 0.001 0.000 0.203 52 Q C 1.066 176.829 176.000 -0.396 0.000 0.976 52 Q CA 1.369 57.013 55.803 -0.265 0.000 0.858 52 Q CB -0.359 28.157 28.738 -0.371 0.000 0.907 52 Q HN 0.837 nan 8.270 nan 0.000 0.433 53 H N -1.470 117.605 119.070 0.008 0.000 2.755 53 H HA 0.252 4.808 4.556 0.001 0.000 0.273 53 H C 0.531 175.863 175.328 0.006 0.000 1.055 53 H CA 0.439 56.492 56.048 0.008 0.000 1.191 53 H CB 0.739 30.507 29.762 0.011 0.000 1.536 53 H HN 0.308 nan 8.280 nan 0.000 0.529 54 G N 2.187 111.033 108.800 0.075 0.000 2.366 54 G HA2 -0.227 3.734 3.960 0.001 0.000 0.299 54 G HA3 -0.227 3.734 3.960 0.001 0.000 0.299 54 G C 0.354 175.288 174.900 0.056 0.000 1.020 54 G CA 0.776 45.906 45.100 0.050 0.000 1.026 54 G HN 0.447 nan 8.290 nan 0.000 0.512 55 V N -3.944 116.010 119.914 0.066 0.000 3.130 55 V HA 0.840 4.961 4.120 0.001 0.000 0.310 55 V C 0.194 176.313 176.094 0.041 0.000 1.158 55 V CA -1.499 60.830 62.300 0.048 0.000 1.029 55 V CB 1.982 33.834 31.823 0.049 0.000 1.057 55 V HN 0.459 nan 8.190 nan 0.000 0.436 56 K N 1.499 121.916 120.400 0.028 0.000 2.312 56 K HA 0.629 4.950 4.320 0.001 0.000 0.287 56 K C -1.284 175.336 176.600 0.032 0.000 1.062 56 K CA -0.317 55.985 56.287 0.026 0.000 0.934 56 K CB 1.141 33.651 32.500 0.016 0.000 1.027 56 K HN 0.709 nan 8.250 nan 0.000 0.478 57 V N 6.696 126.635 119.914 0.041 0.000 2.444 57 V HA 0.388 4.509 4.120 0.001 0.000 0.294 57 V C -0.244 175.887 176.094 0.061 0.000 1.022 57 V CA -0.858 61.473 62.300 0.052 0.000 0.850 57 V CB 1.293 33.153 31.823 0.062 0.000 0.992 57 V HN 0.739 nan 8.190 nan 0.000 0.426 58 L N 3.897 125.159 121.223 0.065 0.000 2.313 58 L HA 0.665 5.006 4.340 0.001 0.000 0.268 58 L C -1.275 175.678 176.870 0.139 0.000 1.010 58 L CA -0.990 53.898 54.840 0.079 0.000 0.814 58 L CB 2.213 44.293 42.059 0.035 0.000 1.304 58 L HN 0.673 nan 8.230 nan 0.000 0.441 59 Y N 0.890 121.199 120.300 0.014 0.000 2.373 59 Y HA 0.397 4.948 4.550 0.001 0.000 0.336 59 Y C -1.345 174.567 175.900 0.020 0.000 0.979 59 Y CA -1.013 57.099 58.100 0.019 0.000 1.080 59 Y CB 1.562 40.037 38.460 0.025 0.000 1.190 59 Y HN 0.422 nan 8.280 nan 0.000 0.446 60 D N 3.845 123.781 120.400 -0.772 0.000 2.471 60 D HA 0.273 4.914 4.640 0.001 0.000 0.245 60 D C 0.484 176.298 176.300 -0.810 0.000 1.116 60 D CA -0.227 53.396 54.000 -0.629 0.000 0.853 60 D CB 1.605 42.240 40.800 -0.276 0.000 1.123 60 D HN 0.961 nan 8.370 nan 0.000 0.540 61 G N 2.471 110.820 108.800 -0.752 0.000 3.155 61 G HA2 0.238 4.199 3.960 0.001 0.000 0.213 61 G HA3 0.238 4.199 3.960 0.001 0.000 0.213 61 G C 0.799 175.696 174.900 -0.004 0.000 1.196 61 G CA 0.220 45.166 45.100 -0.256 0.000 0.846 61 G HN 0.647 nan 8.290 nan 0.000 0.516 62 A N 0.671 123.436 122.820 -0.093 0.000 2.603 62 A HA 0.169 4.490 4.320 0.001 0.000 0.235 62 A C 0.393 177.971 177.584 -0.009 0.000 1.035 62 A CA 0.115 52.131 52.037 -0.034 0.000 0.755 62 A CB 0.244 19.198 19.000 -0.077 0.000 0.954 62 A HN 0.260 nan 8.150 nan 0.000 0.511 63 D N 2.471 122.901 120.400 0.050 0.000 2.336 63 D HA 0.217 4.858 4.640 0.001 0.000 0.249 63 D C 0.921 177.166 176.300 -0.092 0.000 1.213 63 D CA -0.101 53.908 54.000 0.015 0.000 0.870 63 D CB 0.271 41.189 40.800 0.197 0.000 1.076 63 D HN 0.435 nan 8.370 nan 0.000 0.483 64 L N 2.832 123.938 121.223 -0.195 0.000 2.549 64 L HA -0.099 4.242 4.340 0.001 0.000 0.229 64 L C 2.124 178.936 176.870 -0.097 0.000 1.158 64 L CA 0.583 55.338 54.840 -0.141 0.000 0.842 64 L CB -0.445 41.517 42.059 -0.161 0.000 0.952 64 L HN 0.369 nan 8.230 nan 0.000 0.452 65 S N -1.813 113.838 115.700 -0.081 0.000 2.527 65 S HA 0.047 4.518 4.470 0.001 0.000 0.222 65 S C 0.775 175.356 174.600 -0.031 0.000 0.985 65 S CA 0.041 58.220 58.200 -0.036 0.000 0.921 65 S CB 0.021 63.221 63.200 0.000 0.000 0.772 65 S HN 0.127 nan 8.310 nan 0.000 0.529 66 K N 1.517 121.884 120.400 -0.054 0.000 2.265 66 K HA 0.473 4.794 4.320 0.001 0.000 0.267 66 K C 1.228 177.716 176.600 -0.188 0.000 0.994 66 K CA -0.100 56.135 56.287 -0.087 0.000 0.860 66 K CB 1.162 33.630 32.500 -0.053 0.000 1.099 66 K HN 0.154 nan 8.250 nan 0.000 0.448 67 G N 2.154 110.749 108.800 -0.343 0.000 2.446 67 G HA2 -0.287 3.673 3.960 0.001 0.000 0.217 67 G HA3 -0.287 3.673 3.960 0.001 0.000 0.217 67 G C 1.196 175.800 174.900 -0.495 0.000 1.168 67 G CA 0.617 45.220 45.100 -0.829 0.000 0.771 67 G HN 0.758 nan 8.290 nan 0.000 0.551 68 E N 0.494 120.524 120.200 -0.283 0.000 2.153 68 E HA -0.045 4.306 4.350 0.001 0.000 0.194 68 E C 2.735 179.263 176.600 -0.120 0.000 0.988 68 E CA 0.878 57.183 56.400 -0.160 0.000 0.811 68 E CB -0.193 29.448 29.700 -0.098 0.000 0.746 68 E HN 0.360 nan 8.360 nan 0.000 0.466 69 A N 0.442 123.193 122.820 -0.115 0.000 1.898 69 A HA -0.112 4.209 4.320 0.001 0.000 0.216 69 A C 2.370 179.903 177.584 -0.085 0.000 1.181 69 A CA 1.289 53.278 52.037 -0.080 0.000 0.620 69 A CB -0.540 18.425 19.000 -0.058 0.000 0.819 69 A HN 0.206 nan 8.150 nan 0.000 0.442 70 V N 0.040 119.889 119.914 -0.107 0.000 2.295 70 V HA -0.267 3.854 4.120 0.001 0.000 0.246 70 V C 2.609 178.664 176.094 -0.064 0.000 1.049 70 V CA 2.263 64.515 62.300 -0.080 0.000 1.024 70 V CB -0.860 30.926 31.823 -0.061 0.000 0.648 70 V HN 0.524 nan 8.190 nan 0.000 0.447 71 R N 0.312 120.766 120.500 -0.077 0.000 2.096 71 R HA -0.084 4.256 4.340 0.001 0.000 0.235 71 R C 2.454 178.734 176.300 -0.034 0.000 1.127 71 R CA 1.395 57.465 56.100 -0.049 0.000 0.968 71 R CB -0.777 29.487 30.300 -0.060 0.000 0.861 71 R HN 0.593 nan 8.270 nan 0.000 0.440 72 G N 1.253 110.025 108.800 -0.048 0.000 2.408 72 G HA2 -0.239 3.722 3.960 0.001 0.000 0.217 72 G HA3 -0.239 3.722 3.960 0.001 0.000 0.217 72 G C 1.344 176.218 174.900 -0.043 0.000 1.150 72 G CA 0.319 45.396 45.100 -0.038 0.000 0.776 72 G HN 0.195 nan 8.290 nan 0.000 0.542 73 L N 0.978 122.169 121.223 -0.054 0.000 2.042 73 L HA -0.062 4.279 4.340 0.001 0.000 0.210 73 L C 2.803 179.641 176.870 -0.053 0.000 1.076 73 L CA 1.684 56.486 54.840 -0.063 0.000 0.749 73 L CB -0.578 41.439 42.059 -0.070 0.000 0.893 73 L HN 0.077 nan 8.230 nan 0.000 0.432 74 V N -0.015 119.877 119.914 -0.038 0.000 2.358 74 V HA -0.235 3.886 4.120 0.001 0.000 0.246 74 V C 2.312 178.377 176.094 -0.048 0.000 1.047 74 V CA 1.863 64.145 62.300 -0.031 0.000 1.035 74 V CB -0.855 30.972 31.823 0.007 0.000 0.658 74 V HN 0.468 nan 8.190 nan 0.000 0.452 75 D N 0.494 120.887 120.400 -0.013 0.000 2.084 75 D HA -0.155 4.486 4.640 0.001 0.000 0.194 75 D C 1.998 178.266 176.300 -0.054 0.000 0.990 75 D CA 1.323 55.319 54.000 -0.008 0.000 0.826 75 D CB -0.471 40.346 40.800 0.029 0.000 0.971 75 D HN 0.394 nan 8.370 nan 0.000 0.453 76 N N 0.985 119.657 118.700 -0.046 0.000 2.289 76 N HA -0.105 4.636 4.740 0.001 0.000 0.184 76 N C 1.784 177.257 175.510 -0.062 0.000 1.016 76 N CA 0.915 53.936 53.050 -0.049 0.000 0.872 76 N CB -0.116 38.343 38.487 -0.046 0.000 0.973 76 N HN 0.124 nan 8.380 nan 0.000 0.433 77 A N 0.916 123.692 122.820 -0.074 0.000 1.877 77 A HA -0.074 4.247 4.320 0.001 0.000 0.216 77 A C 2.527 180.052 177.584 -0.097 0.000 1.186 77 A CA 1.230 53.222 52.037 -0.075 0.000 0.620 77 A CB -0.726 18.231 19.000 -0.072 0.000 0.822 77 A HN 0.100 nan 8.150 nan 0.000 0.443 78 V N 0.024 119.843 119.914 -0.157 0.000 2.427 78 V HA -0.238 3.883 4.120 0.001 0.000 0.248 78 V C 2.631 178.654 176.094 -0.118 0.000 1.051 78 V CA 2.085 64.261 62.300 -0.208 0.000 1.048 78 V CB -0.821 30.725 31.823 -0.462 0.000 0.666 78 V HN 0.493 nan 8.190 nan 0.000 0.456 79 R N -0.459 119.990 120.500 -0.086 0.000 2.081 79 R HA -0.139 4.202 4.340 0.001 0.000 0.235 79 R C 2.401 178.679 176.300 -0.037 0.000 1.131 79 R CA 1.237 57.309 56.100 -0.046 0.000 0.960 79 R CB -0.215 30.067 30.300 -0.031 0.000 0.856 79 R HN 0.484 nan 8.270 nan 0.000 0.436 80 Q N -0.642 119.134 119.800 -0.039 0.000 2.163 80 Q HA 0.075 4.416 4.340 0.001 0.000 0.198 80 Q C 1.895 177.879 176.000 -0.026 0.000 0.954 80 Q CA 0.966 56.753 55.803 -0.027 0.000 0.851 80 Q CB 0.254 28.978 28.738 -0.024 0.000 0.928 80 Q HN 0.277 nan 8.270 nan 0.000 0.459 81 M N -1.877 117.702 119.600 -0.036 0.000 2.516 81 M HA 0.222 4.703 4.480 0.001 0.000 0.259 81 M C 1.041 177.321 176.300 -0.033 0.000 1.146 81 M CA 1.041 56.322 55.300 -0.031 0.000 1.122 81 M CB 0.202 32.783 32.600 -0.032 0.000 1.341 81 M HN 0.336 nan 8.290 nan 0.000 0.478 82 G N 2.467 111.241 108.800 -0.045 0.000 2.194 82 G HA2 -0.247 3.714 3.960 0.001 0.000 0.236 82 G HA3 -0.247 3.714 3.960 0.001 0.000 0.236 82 G C 0.289 175.161 174.900 -0.048 0.000 0.987 82 G CA 0.417 45.493 45.100 -0.039 0.000 0.635 82 G HN 0.575 nan 8.290 nan 0.000 0.520 83 R N -1.558 118.900 120.500 -0.070 0.000 3.110 83 R HA 0.585 4.925 4.340 0.001 0.000 0.287 83 R C -1.838 174.418 176.300 -0.073 0.000 0.969 83 R CA -0.666 55.391 56.100 -0.071 0.000 0.828 83 R CB 0.374 30.665 30.300 -0.015 0.000 1.354 83 R HN 0.786 nan 8.270 nan 0.000 0.524 84 I N 1.795 122.337 120.570 -0.047 0.000 2.542 84 I HA 0.263 4.434 4.170 0.001 0.000 0.278 84 I C -0.391 175.763 176.117 0.063 0.000 1.069 84 I CA -0.615 60.677 61.300 -0.014 0.000 1.100 84 I CB 1.537 39.507 38.000 -0.051 0.000 1.204 84 I HN 0.719 nan 8.210 nan 0.000 0.470 85 D N 6.664 127.123 120.400 0.099 0.000 2.183 85 D HA 0.183 4.824 4.640 0.001 0.000 0.205 85 D C 0.331 176.746 176.300 0.191 0.000 0.962 85 D CA 1.163 55.301 54.000 0.230 0.000 0.849 85 D CB 0.925 41.871 40.800 0.243 0.000 0.978 85 D HN 0.359 nan 8.370 nan 0.000 0.488 86 I N 1.294 121.929 120.570 0.108 0.000 2.498 86 I HA 0.232 4.403 4.170 0.001 0.000 0.290 86 I C -1.216 174.919 176.117 0.030 0.000 1.032 86 I CA -0.888 60.450 61.300 0.064 0.000 1.073 86 I CB 2.820 40.862 38.000 0.070 0.000 1.251 86 I HN -0.203 nan 8.210 nan 0.000 0.426 87 L N 8.253 129.485 121.223 0.014 0.000 2.372 87 L HA 0.561 4.902 4.340 0.001 0.000 0.273 87 L C -1.139 175.735 176.870 0.008 0.000 0.989 87 L CA -0.398 54.448 54.840 0.011 0.000 0.841 87 L CB 1.619 43.686 42.059 0.013 0.000 1.225 87 L HN 0.311 nan 8.230 nan 0.000 0.414 88 V N 4.947 124.866 119.914 0.008 0.000 2.318 88 V HA 0.379 4.500 4.120 0.001 0.000 0.271 88 V C -0.070 176.027 176.094 0.005 0.000 1.030 88 V CA -0.485 61.819 62.300 0.008 0.000 0.844 88 V CB 0.946 32.776 31.823 0.011 0.000 1.015 88 V HN 0.784 nan 8.190 nan 0.000 0.460 89 N N 3.991 122.694 118.700 0.005 0.000 2.469 89 N HA 0.195 4.936 4.740 0.001 0.000 0.239 89 N C 0.800 176.306 175.510 -0.007 0.000 1.053 89 N CA -0.278 52.771 53.050 -0.002 0.000 0.937 89 N CB 0.563 39.052 38.487 0.004 0.000 1.163 89 N HN 0.696 nan 8.380 nan 0.000 0.509 90 N N 2.158 120.854 118.700 -0.006 0.000 2.564 90 N HA 0.118 4.859 4.740 0.001 0.000 0.202 90 N C 0.016 175.526 175.510 -0.001 0.000 1.052 90 N CA -0.112 52.938 53.050 -0.000 0.000 0.872 90 N CB 0.267 38.760 38.487 0.010 0.000 1.303 90 N HN 0.470 nan 8.380 nan 0.000 0.440 91 A N 0.067 122.879 122.820 -0.013 0.000 2.600 91 A HA 0.415 4.736 4.320 0.001 0.000 0.244 91 A C 0.550 178.133 177.584 -0.002 0.000 1.016 91 A CA 0.960 52.986 52.037 -0.019 0.000 0.778 91 A CB -0.886 18.080 19.000 -0.058 0.000 0.920 91 A HN 0.479 nan 8.150 nan 0.000 0.513 92 G N 1.165 109.983 108.800 0.030 0.000 2.706 92 G HA2 0.657 4.618 3.960 0.001 0.000 0.297 92 G HA3 0.657 4.618 3.960 0.001 0.000 0.297 92 G C -0.708 174.249 174.900 0.094 0.000 1.403 92 G CA -0.190 44.961 45.100 0.085 0.000 0.954 92 G HN 1.513 nan 8.290 nan 0.000 0.500 93 I N -2.032 118.614 120.570 0.128 0.000 2.969 93 I HA 0.789 4.960 4.170 0.001 0.000 0.307 93 I C -0.788 175.408 176.117 0.131 0.000 1.149 93 I CA -1.144 60.215 61.300 0.097 0.000 1.008 93 I CB 2.448 40.492 38.000 0.073 0.000 1.232 93 I HN 0.474 nan 8.210 nan 0.000 0.435 94 Q N 1.483 121.321 119.800 0.062 0.000 2.687 94 Q HA 0.580 4.921 4.340 0.001 0.000 0.305 94 Q C -1.641 174.453 176.000 0.157 0.000 1.006 94 Q CA -1.086 54.740 55.803 0.038 0.000 0.763 94 Q CB 2.989 31.574 28.738 -0.254 0.000 1.506 94 Q HN 0.807 nan 8.270 nan 0.000 0.459 95 H N -0.759 118.345 119.070 0.056 0.000 3.153 95 H HA 0.282 4.839 4.556 0.001 0.000 0.323 95 H C -1.835 173.511 175.328 0.029 0.000 1.096 95 H CA -0.136 55.912 56.048 0.000 0.000 1.385 95 H CB 1.496 31.212 29.762 -0.077 0.000 2.027 95 H HN 0.500 nan 8.280 nan 0.000 0.499 96 T N 3.685 117.880 114.554 -0.598 0.000 2.767 96 T HA 0.854 5.204 4.350 0.001 0.000 0.284 96 T C -0.746 173.645 174.700 -0.515 0.000 0.973 96 T CA 0.212 62.101 62.100 -0.352 0.000 0.996 96 T CB 0.925 69.677 68.868 -0.193 0.000 0.927 96 T HN 0.846 nan 8.240 nan 0.000 0.456 97 A N 2.916 125.636 122.820 -0.166 0.000 2.571 97 A HA 0.532 4.853 4.320 0.001 0.000 0.296 97 A C -1.085 176.596 177.584 0.161 0.000 1.005 97 A CA -0.944 51.047 52.037 -0.077 0.000 0.682 97 A CB 0.508 19.387 19.000 -0.203 0.000 1.292 97 A HN 0.740 nan 8.150 nan 0.000 0.420 98 L N 2.271 123.564 121.223 0.117 0.000 2.483 98 L HA 0.120 4.461 4.340 0.001 0.000 0.275 98 L C 1.708 178.708 176.870 0.217 0.000 1.220 98 L CA -0.054 54.868 54.840 0.137 0.000 0.833 98 L CB 0.268 42.374 42.059 0.079 0.000 1.102 98 L HN 0.807 nan 8.230 nan 0.000 0.490 99 I N 1.116 121.786 120.570 0.167 0.000 2.151 99 I HA -0.286 3.885 4.170 0.001 0.000 0.243 99 I C 2.355 178.543 176.117 0.118 0.000 1.080 99 I CA 1.454 62.837 61.300 0.138 0.000 1.339 99 I CB -0.324 37.691 38.000 0.025 0.000 1.039 99 I HN 0.813 nan 8.210 nan 0.000 0.409 100 E N 0.387 120.630 120.200 0.073 0.000 2.409 100 E HA -0.207 4.144 4.350 0.001 0.000 0.198 100 E C 0.577 177.221 176.600 0.073 0.000 1.024 100 E CA 1.108 57.537 56.400 0.049 0.000 0.861 100 E CB -0.297 29.419 29.700 0.026 0.000 0.788 100 E HN 0.548 nan 8.360 nan 0.000 0.521 101 D N -0.125 120.342 120.400 0.111 0.000 2.407 101 D HA 0.067 4.708 4.640 0.001 0.000 0.208 101 D C -0.401 175.980 176.300 0.134 0.000 1.083 101 D CA -0.213 53.844 54.000 0.094 0.000 0.844 101 D CB -0.147 40.691 40.800 0.064 0.000 0.967 101 D HN 0.048 nan 8.370 nan 0.000 0.506 102 F N 2.768 122.769 119.950 0.085 0.000 2.533 102 F HA 0.188 4.716 4.527 0.001 0.000 0.378 102 F C -1.863 173.989 175.800 0.086 0.000 1.070 102 F CA -1.942 56.143 58.000 0.141 0.000 1.172 102 F CB 0.586 39.685 39.000 0.166 0.000 1.085 102 F HN -0.267 nan 8.300 nan 0.000 0.552 103 P HA 0.065 nan 4.420 nan 0.000 0.271 103 P C 0.687 178.139 177.300 0.253 0.000 1.226 103 P CA 0.199 63.360 63.100 0.103 0.000 0.765 103 P CB 0.771 32.428 31.700 -0.072 0.000 0.835 104 T N 1.622 116.282 114.554 0.177 0.000 2.737 104 T HA -0.181 4.169 4.350 0.001 0.000 0.269 104 T C 1.301 176.141 174.700 0.234 0.000 1.040 104 T CA 1.585 63.801 62.100 0.193 0.000 1.142 104 T CB -0.320 68.603 68.868 0.092 0.000 0.861 104 T HN 0.487 nan 8.240 nan 0.000 0.456 105 E N 0.867 121.154 120.200 0.146 0.000 2.110 105 E HA -0.057 4.294 4.350 0.001 0.000 0.193 105 E C 2.371 179.049 176.600 0.130 0.000 0.988 105 E CA 0.844 57.310 56.400 0.111 0.000 0.804 105 E CB -0.070 29.661 29.700 0.051 0.000 0.745 105 E HN 0.250 nan 8.360 nan 0.000 0.458 106 K N 0.031 120.516 120.400 0.142 0.000 2.062 106 K HA -0.097 4.224 4.320 0.001 0.000 0.205 106 K C 1.909 178.741 176.600 0.388 0.000 1.051 106 K CA 0.816 57.197 56.287 0.157 0.000 0.941 106 K CB -0.641 31.789 32.500 -0.116 0.000 0.719 106 K HN 0.353 nan 8.250 nan 0.000 0.440 107 W N 3.082 124.582 121.300 0.333 0.000 2.335 107 W HA -0.231 4.430 4.660 0.002 0.000 0.311 107 W C 0.802 177.357 176.519 0.061 0.000 1.213 107 W CA 1.661 59.086 57.345 0.133 0.000 1.274 107 W CB -0.150 29.319 29.460 0.015 0.000 1.148 107 W HN 0.086 nan 8.180 nan 0.000 0.498 108 D N 0.539 121.075 120.400 0.227 0.000 2.144 108 D HA -0.111 4.530 4.640 0.001 0.000 0.200 108 D C 2.399 178.694 176.300 -0.008 0.000 0.978 108 D CA 1.986 56.038 54.000 0.086 0.000 0.833 108 D CB -0.798 40.097 40.800 0.158 0.000 0.961 108 D HN 0.195 nan 8.370 nan 0.000 0.470 109 A N 0.685 123.526 122.820 0.034 0.000 1.898 109 A HA -0.103 4.218 4.320 0.001 0.000 0.216 109 A C 2.359 179.931 177.584 -0.019 0.000 1.181 109 A CA 0.767 52.815 52.037 0.018 0.000 0.620 109 A CB -0.647 18.380 19.000 0.045 0.000 0.819 109 A HN 0.169 nan 8.150 nan 0.000 0.442 110 I N -0.915 119.637 120.570 -0.031 0.000 2.252 110 I HA -0.223 3.948 4.170 0.001 0.000 0.245 110 I C 2.242 178.252 176.117 -0.179 0.000 1.102 110 I CA 0.839 62.104 61.300 -0.059 0.000 1.385 110 I CB -0.235 37.756 38.000 -0.014 0.000 1.064 110 I HN 0.225 nan 8.210 nan 0.000 0.414 111 L N 0.630 121.658 121.223 -0.324 0.000 2.056 111 L HA -0.140 4.201 4.340 0.001 0.000 0.207 111 L C 2.669 179.429 176.870 -0.183 0.000 1.078 111 L CA 2.030 56.662 54.840 -0.346 0.000 0.749 111 L CB -1.066 40.710 42.059 -0.471 0.000 0.901 111 L HN 0.188 nan 8.230 nan 0.000 0.433 112 A N -0.911 121.839 122.820 -0.116 0.000 1.883 112 A HA -0.217 4.104 4.320 0.001 0.000 0.217 112 A C 2.258 179.817 177.584 -0.042 0.000 1.186 112 A CA 2.125 54.134 52.037 -0.047 0.000 0.624 112 A CB -0.823 18.169 19.000 -0.015 0.000 0.822 112 A HN 0.345 nan 8.150 nan 0.000 0.444 113 L N -0.205 120.986 121.223 -0.052 0.000 2.102 113 L HA 0.004 4.345 4.340 0.001 0.000 0.202 113 L C 1.694 178.526 176.870 -0.063 0.000 1.076 113 L CA 2.263 57.072 54.840 -0.052 0.000 0.761 113 L CB -0.633 41.400 42.059 -0.043 0.000 0.921 113 L HN 0.338 nan 8.230 nan 0.000 0.444 114 N N -1.010 117.644 118.700 -0.077 0.000 2.270 114 N HA -0.075 4.666 4.740 0.001 0.000 0.181 114 N C 1.336 176.762 175.510 -0.140 0.000 1.016 114 N CA 1.421 54.410 53.050 -0.101 0.000 0.870 114 N CB -0.041 38.377 38.487 -0.115 0.000 0.979 114 N HN 0.322 nan 8.380 nan 0.000 0.431 115 L N -0.711 120.417 121.223 -0.159 0.000 2.546 115 L HA 0.309 4.650 4.340 0.001 0.000 0.182 115 L C 1.781 178.531 176.870 -0.201 0.000 1.167 115 L CA 1.091 55.815 54.840 -0.193 0.000 0.845 115 L CB -0.915 41.016 42.059 -0.213 0.000 1.134 115 L HN -0.116 nan 8.230 nan 0.000 0.500 116 S N 0.656 116.273 115.700 -0.138 0.000 2.387 116 S HA -0.205 4.266 4.470 0.001 0.000 0.230 116 S C 2.048 176.657 174.600 0.016 0.000 1.035 116 S CA 1.352 59.517 58.200 -0.058 0.000 1.014 116 S CB -0.730 62.501 63.200 0.052 0.000 0.836 116 S HN 0.636 nan 8.310 nan 0.000 0.466 117 A N 0.922 123.747 122.820 0.009 0.000 1.978 117 A HA -0.068 4.253 4.320 0.001 0.000 0.220 117 A C 2.302 179.862 177.584 -0.039 0.000 1.170 117 A CA 1.527 53.575 52.037 0.019 0.000 0.636 117 A CB -0.777 18.207 19.000 -0.026 0.000 0.810 117 A HN 0.373 nan 8.150 nan 0.000 0.448 118 V N -1.041 118.807 119.914 -0.109 0.000 2.427 118 V HA -0.204 3.917 4.120 0.001 0.000 0.248 118 V C 2.244 178.234 176.094 -0.173 0.000 1.051 118 V CA 1.942 64.172 62.300 -0.116 0.000 1.048 118 V CB -0.965 30.779 31.823 -0.131 0.000 0.666 118 V HN 0.682 nan 8.190 nan 0.000 0.456 119 F N 1.050 120.633 119.950 -0.611 0.000 2.075 119 F HA -0.184 4.344 4.527 0.001 0.000 0.297 119 F C 2.557 178.212 175.800 -0.242 0.000 1.113 119 F CA 1.949 59.539 58.000 -0.684 0.000 1.218 119 F CB -0.819 37.669 39.000 -0.853 0.000 0.984 119 F HN 0.237 nan 8.300 nan 0.000 0.472 120 H N -0.049 118.703 119.070 -0.530 0.000 2.353 120 H HA -0.052 4.505 4.556 0.001 0.000 0.300 120 H C 2.529 177.675 175.328 -0.304 0.000 1.090 120 H CA 1.410 57.123 56.048 -0.557 0.000 1.327 120 H CB -1.164 28.422 29.762 -0.294 0.000 1.383 120 H HN 0.466 nan 8.280 nan 0.000 0.508 121 G N -0.018 108.750 108.800 -0.054 0.000 2.418 121 G HA2 -0.245 3.715 3.960 0.001 0.000 0.217 121 G HA3 -0.245 3.715 3.960 0.001 0.000 0.217 121 G C 1.825 176.720 174.900 -0.008 0.000 1.158 121 G CA 1.435 46.521 45.100 -0.024 0.000 0.771 121 G HN 0.355 nan 8.290 nan 0.000 0.545 122 T N 1.626 116.196 114.554 0.026 0.000 2.777 122 T HA 0.053 4.404 4.350 0.001 0.000 0.266 122 T C 2.809 177.529 174.700 0.033 0.000 1.040 122 T CA 1.399 63.554 62.100 0.092 0.000 1.141 122 T CB -0.337 68.712 68.868 0.302 0.000 0.868 122 T HN 0.365 nan 8.240 nan 0.000 0.444 123 A N 1.353 124.136 122.820 -0.061 0.000 1.933 123 A HA 0.157 4.478 4.320 0.001 0.000 0.218 123 A C 2.580 180.121 177.584 -0.072 0.000 1.175 123 A CA 1.777 53.750 52.037 -0.108 0.000 0.628 123 A CB -0.928 17.858 19.000 -0.357 0.000 0.814 123 A HN 0.510 nan 8.150 nan 0.000 0.444 124 A N -0.616 122.171 122.820 -0.055 0.000 1.929 124 A HA 0.332 4.653 4.320 0.001 0.000 0.216 124 A C 2.364 180.001 177.584 0.088 0.000 1.176 124 A CA 1.648 53.687 52.037 0.004 0.000 0.628 124 A CB -0.653 18.356 19.000 0.014 0.000 0.816 124 A HN 0.951 nan 8.150 nan 0.000 0.444 125 A N -0.486 122.388 122.820 0.090 0.000 2.021 125 A HA 0.231 4.552 4.320 0.001 0.000 0.216 125 A C 2.026 179.670 177.584 0.100 0.000 1.163 125 A CA 0.713 52.849 52.037 0.165 0.000 0.676 125 A CB -0.441 18.612 19.000 0.089 0.000 0.818 125 A HN 0.414 nan 8.150 nan 0.000 0.453 126 L N -0.274 120.960 121.223 0.019 0.000 2.013 126 L HA -0.165 4.176 4.340 0.001 0.000 0.212 126 L C -0.458 176.382 176.870 -0.049 0.000 1.073 126 L CA 1.745 56.575 54.840 -0.016 0.000 0.753 126 L CB -1.510 40.533 42.059 -0.026 0.000 0.890 126 L HN 0.235 nan 8.230 nan 0.000 0.432 127 P HA -0.168 nan 4.420 nan 0.000 0.215 127 P C 1.410 178.609 177.300 -0.169 0.000 1.157 127 P CA 1.411 64.397 63.100 -0.190 0.000 0.868 127 P CB -0.150 31.365 31.700 -0.309 0.000 0.788 128 H N -1.424 117.645 119.070 -0.003 0.000 2.353 128 H HA -0.012 4.545 4.556 0.001 0.000 0.300 128 H C 2.032 177.367 175.328 0.012 0.000 1.090 128 H CA 1.358 57.409 56.048 0.005 0.000 1.327 128 H CB -0.878 28.888 29.762 0.007 0.000 1.383 128 H HN 0.205 nan 8.280 nan 0.000 0.508 129 M N 0.674 120.346 119.600 0.121 0.000 2.132 129 M HA -0.129 4.352 4.480 0.001 0.000 0.263 129 M C 2.271 178.590 176.300 0.031 0.000 1.065 129 M CA 1.441 56.780 55.300 0.066 0.000 1.122 129 M CB -0.137 32.471 32.600 0.012 0.000 1.365 129 M HN 0.118 nan 8.290 nan 0.000 0.411 130 K N -0.043 120.360 120.400 0.004 0.000 2.097 130 K HA -0.101 4.220 4.320 0.001 0.000 0.205 130 K C 2.108 178.713 176.600 0.008 0.000 1.050 130 K CA 0.832 57.114 56.287 -0.009 0.000 0.938 130 K CB -0.075 32.409 32.500 -0.027 0.000 0.718 130 K HN 0.144 nan 8.250 nan 0.000 0.442 131 K N 0.907 121.316 120.400 0.016 0.000 2.026 131 K HA -0.105 4.216 4.320 0.001 0.000 0.208 131 K C 2.062 178.687 176.600 0.043 0.000 1.048 131 K CA 1.302 57.604 56.287 0.024 0.000 0.929 131 K CB -0.065 32.452 32.500 0.029 0.000 0.713 131 K HN 0.177 nan 8.250 nan 0.000 0.439 132 Q N -0.738 119.102 119.800 0.067 0.000 2.369 132 Q HA -0.009 4.332 4.340 0.001 0.000 0.206 132 Q C 0.991 177.048 176.000 0.095 0.000 0.963 132 Q CA 0.964 56.816 55.803 0.082 0.000 0.894 132 Q CB 0.188 28.991 28.738 0.110 0.000 0.965 132 Q HN 0.586 nan 8.270 nan 0.000 0.475 133 G N 0.799 109.647 108.800 0.081 0.000 2.143 133 G HA2 -0.292 3.669 3.960 0.001 0.000 0.248 133 G HA3 -0.292 3.669 3.960 0.001 0.000 0.248 133 G C -0.287 174.700 174.900 0.145 0.000 0.991 133 G CA 0.471 45.618 45.100 0.079 0.000 0.689 133 G HN 0.331 nan 8.290 nan 0.000 0.522 134 F N -0.194 119.751 119.950 -0.008 0.000 2.615 134 F HA 0.631 5.158 4.527 0.001 0.000 0.312 134 F C -0.016 175.777 175.800 -0.011 0.000 1.119 134 F CA 0.277 58.268 58.000 -0.014 0.000 0.979 134 F CB 1.835 40.827 39.000 -0.015 0.000 1.266 134 F HN 0.652 nan 8.300 nan 0.000 0.444 135 G N 4.492 112.717 108.800 -0.959 0.000 2.702 135 G HA2 0.587 4.548 3.960 0.001 0.000 0.296 135 G HA3 0.587 4.548 3.960 0.001 0.000 0.296 135 G C -2.301 172.218 174.900 -0.635 0.000 1.463 135 G CA -1.010 43.756 45.100 -0.556 0.000 0.890 135 G HN 0.508 nan 8.290 nan 0.000 0.534 136 R N 1.438 121.745 120.500 -0.322 0.000 2.575 136 R HA 0.317 4.658 4.340 0.001 0.000 0.292 136 R C -0.951 175.290 176.300 -0.098 0.000 1.246 136 R CA -0.572 55.401 56.100 -0.212 0.000 0.973 136 R CB 1.402 31.624 30.300 -0.130 0.000 1.187 136 R HN 0.536 nan 8.270 nan 0.000 0.478 137 I N 4.888 125.403 120.570 -0.091 0.000 2.307 137 I HA 0.406 4.577 4.170 0.001 0.000 0.289 137 I C 0.278 176.375 176.117 -0.033 0.000 1.021 137 I CA -0.462 60.813 61.300 -0.042 0.000 1.224 137 I CB 1.139 39.120 38.000 -0.032 0.000 1.376 137 I HN 0.348 nan 8.210 nan 0.000 0.470 138 I N 6.595 127.156 120.570 -0.015 0.000 2.405 138 I HA 0.263 4.434 4.170 0.001 0.000 0.280 138 I C -0.335 175.783 176.117 0.001 0.000 1.027 138 I CA -0.333 60.961 61.300 -0.010 0.000 1.161 138 I CB 0.658 38.654 38.000 -0.006 0.000 1.300 138 I HN 0.564 nan 8.210 nan 0.000 0.463 139 N N 6.773 125.475 118.700 0.003 0.000 2.434 139 N HA 0.360 5.101 4.740 0.001 0.000 0.272 139 N C -0.644 174.858 175.510 -0.013 0.000 1.040 139 N CA -0.695 52.357 53.050 0.004 0.000 0.956 139 N CB 1.535 40.035 38.487 0.022 0.000 1.108 139 N HN 0.360 nan 8.380 nan 0.000 0.481 140 I N 2.764 123.325 120.570 -0.016 0.000 2.281 140 I HA 0.182 4.353 4.170 0.001 0.000 0.293 140 I C 0.955 177.043 176.117 -0.049 0.000 1.085 140 I CA -0.006 61.281 61.300 -0.022 0.000 1.257 140 I CB -0.266 37.732 38.000 -0.004 0.000 1.430 140 I HN 0.627 nan 8.210 nan 0.000 0.489 141 A N 5.120 127.895 122.820 -0.076 0.000 3.802 141 A HA 0.723 5.044 4.320 0.001 0.000 0.184 141 A C 0.605 178.101 177.584 -0.146 0.000 1.893 141 A CA 0.300 52.260 52.037 -0.128 0.000 1.357 141 A CB 0.389 19.303 19.000 -0.143 0.000 1.178 141 A HN 0.617 nan 8.150 nan 0.000 0.371 142 S N -5.254 110.334 115.700 -0.187 0.000 2.707 142 S HA 0.421 4.892 4.470 0.001 0.000 0.270 142 S C 0.351 174.744 174.600 -0.345 0.000 1.031 142 S CA 0.623 58.691 58.200 -0.220 0.000 0.866 142 S CB 0.195 63.312 63.200 -0.139 0.000 1.114 142 S HN 1.760 nan 8.310 nan 0.000 0.465 143 A N 0.858 123.324 122.820 -0.589 0.000 2.019 143 A HA 0.036 4.357 4.320 0.001 0.000 0.219 143 A C 1.282 178.512 177.584 -0.591 0.000 1.164 143 A CA 1.842 53.392 52.037 -0.811 0.000 0.644 143 A CB -1.134 16.820 19.000 -1.744 0.000 0.805 143 A HN 0.882 nan 8.150 nan 0.000 0.449 144 H N -1.204 117.656 119.070 -0.350 0.000 2.553 144 H HA 0.121 4.678 4.556 0.002 0.000 0.269 144 H C 1.873 177.130 175.328 -0.118 0.000 1.011 144 H CA 0.100 56.080 56.048 -0.114 0.000 1.150 144 H CB 0.205 30.002 29.762 0.058 0.000 1.339 144 H HN 0.518 nan 8.280 nan 0.000 0.604 145 G N -0.645 108.016 108.800 -0.233 0.000 3.088 145 G HA2 0.077 4.038 3.960 0.001 0.000 0.217 145 G HA3 0.077 4.038 3.960 0.001 0.000 0.217 145 G C 1.005 175.376 174.900 -0.882 0.000 1.159 145 G CA -0.030 44.794 45.100 -0.460 0.000 0.760 145 G HN 0.276 nan 8.290 nan 0.000 0.550 146 L N -0.449 120.447 121.223 -0.545 0.000 2.694 146 L HA 0.309 4.650 4.340 0.001 0.000 0.228 146 L C 0.582 177.428 176.870 -0.039 0.000 1.048 146 L CA 0.083 54.713 54.840 -0.350 0.000 0.887 146 L CB 0.743 42.676 42.059 -0.210 0.000 1.265 146 L HN 0.108 nan 8.230 nan 0.000 0.492 147 V N -3.478 116.491 119.914 0.091 0.000 3.167 147 V HA 0.958 5.079 4.120 0.001 0.000 0.310 147 V C -0.774 175.550 176.094 0.383 0.000 1.207 147 V CA -0.654 61.794 62.300 0.248 0.000 1.059 147 V CB 1.614 33.566 31.823 0.214 0.000 1.079 147 V HN -0.034 nan 8.190 nan 0.000 0.446 148 A N 0.320 123.338 122.820 0.329 0.000 2.387 148 A HA 0.983 5.304 4.320 0.001 0.000 0.303 148 A C -0.253 177.524 177.584 0.322 0.000 1.145 148 A CA -0.612 51.600 52.037 0.292 0.000 0.801 148 A CB 1.794 20.865 19.000 0.118 0.000 1.342 148 A HN 1.187 nan 8.150 nan 0.000 0.440 149 S N -0.778 115.029 115.700 0.178 0.000 2.549 149 S HA 0.689 5.160 4.470 0.001 0.000 0.280 149 S C -0.051 174.595 174.600 0.076 0.000 1.109 149 S CA -0.030 58.279 58.200 0.183 0.000 0.905 149 S CB 1.726 65.077 63.200 0.251 0.000 1.081 149 S HN 1.483 nan 8.310 nan 0.000 0.477 150 A N 2.058 124.930 122.820 0.087 0.000 2.445 150 A HA 0.531 4.852 4.320 0.001 0.000 0.242 150 A C 0.615 178.238 177.584 0.063 0.000 1.075 150 A CA -0.001 52.076 52.037 0.067 0.000 0.777 150 A CB -0.471 18.567 19.000 0.064 0.000 1.013 150 A HN 1.019 nan 8.150 nan 0.000 0.493 151 N N -0.751 117.995 118.700 0.077 0.000 2.878 151 N HA -0.141 4.600 4.740 0.001 0.000 0.247 151 N C -0.235 175.363 175.510 0.147 0.000 1.021 151 N CA 1.911 55.026 53.050 0.108 0.000 0.873 151 N CB -1.132 37.393 38.487 0.063 0.000 1.128 151 N HN 0.769 nan 8.380 nan 0.000 0.571 152 K N -0.691 119.773 120.400 0.107 0.000 2.972 152 K HA 0.229 4.550 4.320 0.001 0.000 0.209 152 K C 1.070 177.719 176.600 0.081 0.000 1.128 152 K CA 0.520 56.875 56.287 0.112 0.000 1.024 152 K CB 0.603 33.068 32.500 -0.057 0.000 0.754 152 K HN 0.275 nan 8.250 nan 0.000 0.454 153 S N 0.630 116.368 115.700 0.062 0.000 2.368 153 S HA -0.303 4.168 4.470 0.001 0.000 0.226 153 S C 2.232 176.832 174.600 0.000 0.000 1.044 153 S CA 1.517 59.726 58.200 0.014 0.000 1.062 153 S CB -0.325 62.877 63.200 0.003 0.000 0.931 153 S HN 0.369 nan 8.310 nan 0.000 0.440 154 A N 0.617 123.323 122.820 -0.190 0.000 1.908 154 A HA -0.058 4.263 4.320 0.001 0.000 0.218 154 A C 2.122 179.564 177.584 -0.237 0.000 1.181 154 A CA 1.664 53.450 52.037 -0.418 0.000 0.627 154 A CB -1.309 17.396 19.000 -0.492 0.000 0.818 154 A HN 0.716 nan 8.150 nan 0.000 0.445 155 Y N 0.296 120.509 120.300 -0.145 0.000 2.163 155 Y HA -0.171 4.380 4.550 0.001 0.000 0.288 155 Y C 2.415 178.269 175.900 -0.077 0.000 1.136 155 Y CA 1.929 59.974 58.100 -0.091 0.000 1.147 155 Y CB -0.103 38.338 38.460 -0.031 0.000 0.987 155 Y HN 0.087 nan 8.280 nan 0.000 0.509 156 V N 0.316 120.241 119.914 0.017 0.000 2.343 156 V HA -0.350 3.771 4.120 0.001 0.000 0.247 156 V C 2.599 178.679 176.094 -0.023 0.000 1.051 156 V CA 1.777 64.082 62.300 0.009 0.000 1.036 156 V CB -1.514 30.299 31.823 -0.016 0.000 0.654 156 V HN 0.573 nan 8.190 nan 0.000 0.451 157 A N 0.035 122.793 122.820 -0.104 0.000 1.877 157 A HA -0.107 4.214 4.320 0.001 0.000 0.216 157 A C 2.444 179.941 177.584 -0.145 0.000 1.186 157 A CA 2.146 54.113 52.037 -0.118 0.000 0.620 157 A CB -0.869 18.078 19.000 -0.088 0.000 0.822 157 A HN 0.563 nan 8.150 nan 0.000 0.443 158 A N -0.363 122.303 122.820 -0.257 0.000 1.877 158 A HA -0.153 4.168 4.320 0.001 0.000 0.216 158 A C 2.091 179.548 177.584 -0.211 0.000 1.186 158 A CA 1.870 53.749 52.037 -0.263 0.000 0.620 158 A CB -0.376 18.438 19.000 -0.310 0.000 0.822 158 A HN 0.343 nan 8.150 nan 0.000 0.443 159 K N -0.615 119.626 120.400 -0.265 0.000 2.097 159 K HA -0.147 4.173 4.320 0.001 0.000 0.206 159 K C 1.815 178.342 176.600 -0.123 0.000 1.049 159 K CA 1.808 57.943 56.287 -0.252 0.000 0.933 159 K CB -0.694 31.576 32.500 -0.383 0.000 0.717 159 K HN 0.696 nan 8.250 nan 0.000 0.442 160 H N -0.196 118.788 119.070 -0.144 0.000 2.387 160 H HA -0.048 4.509 4.556 0.002 0.000 0.299 160 H C 2.078 177.365 175.328 -0.068 0.000 1.090 160 H CA 1.720 57.717 56.048 -0.085 0.000 1.332 160 H CB -0.491 29.236 29.762 -0.058 0.000 1.386 160 H HN 0.373 nan 8.280 nan 0.000 0.516 161 G N -0.183 108.639 108.800 0.036 0.000 2.440 161 G HA2 -0.234 3.727 3.960 0.001 0.000 0.218 161 G HA3 -0.234 3.727 3.960 0.001 0.000 0.218 161 G C 1.814 176.722 174.900 0.012 0.000 1.154 161 G CA 1.239 46.338 45.100 -0.002 0.000 0.767 161 G HN 0.314 nan 8.290 nan 0.000 0.552 162 V N 0.517 120.412 119.914 -0.032 0.000 2.343 162 V HA -0.170 3.951 4.120 0.001 0.000 0.247 162 V C 3.028 179.148 176.094 0.043 0.000 1.051 162 V CA 1.497 63.801 62.300 0.005 0.000 1.036 162 V CB -0.381 31.404 31.823 -0.063 0.000 0.654 162 V HN 0.260 nan 8.190 nan 0.000 0.451 163 V N 1.014 120.911 119.914 -0.028 0.000 2.295 163 V HA -0.178 3.942 4.120 0.001 0.000 0.246 163 V C 2.657 178.747 176.094 -0.007 0.000 1.049 163 V CA 2.217 64.489 62.300 -0.045 0.000 1.024 163 V CB -1.469 30.282 31.823 -0.121 0.000 0.648 163 V HN 0.601 nan 8.190 nan 0.000 0.447 164 G N -0.986 107.825 108.800 0.019 0.000 2.418 164 G HA2 -0.310 3.651 3.960 0.001 0.000 0.217 164 G HA3 -0.310 3.651 3.960 0.001 0.000 0.217 164 G C 1.569 176.497 174.900 0.048 0.000 1.158 164 G CA 0.943 46.060 45.100 0.028 0.000 0.771 164 G HN 0.468 nan 8.290 nan 0.000 0.545 165 F N 2.098 122.017 119.950 -0.051 0.000 2.171 165 F HA -0.054 4.474 4.527 0.001 0.000 0.300 165 F C 2.846 178.624 175.800 -0.035 0.000 1.090 165 F CA 1.927 59.901 58.000 -0.043 0.000 1.293 165 F CB -0.398 38.579 39.000 -0.038 0.000 1.013 165 F HN 0.099 nan 8.300 nan 0.000 0.486 166 T N 0.394 114.962 114.554 0.023 0.000 2.746 166 T HA -0.200 4.151 4.350 0.001 0.000 0.267 166 T C 1.921 176.544 174.700 -0.129 0.000 1.039 166 T CA 1.731 63.796 62.100 -0.057 0.000 1.142 166 T CB -0.204 68.659 68.868 -0.009 0.000 0.866 166 T HN 0.247 nan 8.240 nan 0.000 0.444 167 K N 0.540 120.879 120.400 -0.102 0.000 2.026 167 K HA -0.045 4.276 4.320 0.001 0.000 0.208 167 K C 2.337 178.851 176.600 -0.142 0.000 1.048 167 K CA 1.004 57.230 56.287 -0.101 0.000 0.929 167 K CB -0.444 32.016 32.500 -0.068 0.000 0.713 167 K HN 0.148 nan 8.250 nan 0.000 0.439 168 V N 1.371 121.167 119.914 -0.196 0.000 2.295 168 V HA -0.260 3.861 4.120 0.001 0.000 0.246 168 V C 2.164 178.094 176.094 -0.274 0.000 1.049 168 V CA 2.191 64.354 62.300 -0.228 0.000 1.024 168 V CB -0.806 30.851 31.823 -0.277 0.000 0.648 168 V HN 0.399 nan 8.190 nan 0.000 0.447 169 T N 0.637 114.948 114.554 -0.404 0.000 2.665 169 T HA -0.261 4.090 4.350 0.001 0.000 0.268 169 T C 2.063 176.644 174.700 -0.197 0.000 1.035 169 T CA 1.918 63.813 62.100 -0.341 0.000 1.151 169 T CB -0.523 68.132 68.868 -0.354 0.000 0.862 169 T HN 0.597 nan 8.240 nan 0.000 0.438 170 A N 1.190 123.910 122.820 -0.166 0.000 1.877 170 A HA 0.005 4.326 4.320 0.001 0.000 0.216 170 A C 2.339 179.859 177.584 -0.106 0.000 1.186 170 A CA 1.251 53.216 52.037 -0.121 0.000 0.620 170 A CB -0.848 18.092 19.000 -0.101 0.000 0.822 170 A HN 0.494 nan 8.150 nan 0.000 0.443 171 L N -0.695 120.464 121.223 -0.106 0.000 2.131 171 L HA -0.181 4.159 4.340 0.001 0.000 0.210 171 L C 2.396 179.217 176.870 -0.081 0.000 1.092 171 L CA 1.493 56.282 54.840 -0.085 0.000 0.759 171 L CB -0.624 41.387 42.059 -0.080 0.000 0.903 171 L HN 0.489 nan 8.230 nan 0.000 0.435 172 E N -0.584 119.558 120.200 -0.097 0.000 2.358 172 E HA -0.116 4.235 4.350 0.001 0.000 0.195 172 E C 1.647 178.202 176.600 -0.074 0.000 1.010 172 E CA 1.467 57.818 56.400 -0.082 0.000 0.856 172 E CB 0.095 29.740 29.700 -0.092 0.000 0.795 172 E HN 0.561 nan 8.360 nan 0.000 0.504 173 T N -2.294 112.209 114.554 -0.084 0.000 3.044 173 T HA 0.397 4.747 4.350 0.001 0.000 0.260 173 T C 0.757 175.412 174.700 -0.075 0.000 1.019 173 T CA -0.127 61.925 62.100 -0.080 0.000 0.921 173 T CB 0.427 69.238 68.868 -0.095 0.000 1.053 173 T HN 0.071 nan 8.240 nan 0.000 0.533 174 A N 1.023 123.800 122.820 -0.071 0.000 2.573 174 A HA 0.473 4.794 4.320 0.001 0.000 0.250 174 A C 1.781 179.334 177.584 -0.051 0.000 1.049 174 A CA 0.558 52.557 52.037 -0.062 0.000 0.767 174 A CB -1.271 17.696 19.000 -0.055 0.000 0.965 174 A HN 1.600 nan 8.150 nan 0.000 0.514 175 G N 1.685 110.455 108.800 -0.051 0.000 2.176 175 G HA2 -0.281 3.679 3.960 0.001 0.000 0.253 175 G HA3 -0.281 3.679 3.960 0.001 0.000 0.253 175 G C 0.567 175.445 174.900 -0.036 0.000 0.979 175 G CA 0.673 45.750 45.100 -0.039 0.000 0.641 175 G HN 0.845 nan 8.290 nan 0.000 0.530 176 Q N -0.260 119.511 119.800 -0.048 0.000 2.246 176 Q HA 0.418 4.759 4.340 0.001 0.000 0.202 176 Q C 1.803 177.775 176.000 -0.047 0.000 0.883 176 Q CA 0.484 56.262 55.803 -0.041 0.000 0.952 176 Q CB 0.403 29.115 28.738 -0.044 0.000 1.078 176 Q HN 1.477 nan 8.270 nan 0.000 0.493 177 G N 1.228 109.991 108.800 -0.062 0.000 2.159 177 G HA2 -0.260 3.701 3.960 0.001 0.000 0.256 177 G HA3 -0.260 3.701 3.960 0.001 0.000 0.256 177 G C 0.056 174.817 174.900 -0.233 0.000 0.977 177 G CA -0.094 44.958 45.100 -0.079 0.000 0.652 177 G HN 0.342 nan 8.290 nan 0.000 0.531 178 I N 1.354 121.801 120.570 -0.206 0.000 2.474 178 I HA 0.628 4.799 4.170 0.001 0.000 0.294 178 I C 0.444 176.436 176.117 -0.208 0.000 1.005 178 I CA -0.361 60.782 61.300 -0.261 0.000 1.113 178 I CB 2.318 40.211 38.000 -0.179 0.000 1.289 178 I HN 0.249 nan 8.210 nan 0.000 0.436 179 T N 2.112 116.528 114.554 -0.230 0.000 2.907 179 T HA 0.885 5.236 4.350 0.001 0.000 0.292 179 T C -0.825 173.790 174.700 -0.142 0.000 1.043 179 T CA -0.884 61.116 62.100 -0.166 0.000 1.003 179 T CB 2.188 70.959 68.868 -0.161 0.000 1.084 179 T HN 0.739 nan 8.240 nan 0.000 0.483 180 A N 2.650 125.403 122.820 -0.111 0.000 2.385 180 A HA 0.765 5.086 4.320 0.001 0.000 0.290 180 A C -0.771 176.771 177.584 -0.070 0.000 1.094 180 A CA -0.873 51.111 52.037 -0.089 0.000 0.729 180 A CB 0.843 19.785 19.000 -0.098 0.000 1.194 180 A HN 0.816 nan 8.150 nan 0.000 0.442 181 N N 0.235 118.904 118.700 -0.052 0.000 2.571 181 N HA 0.766 5.506 4.740 0.001 0.000 0.273 181 N C -0.978 174.517 175.510 -0.025 0.000 1.340 181 N CA -0.434 52.593 53.050 -0.038 0.000 0.789 181 N CB 2.472 40.940 38.487 -0.031 0.000 1.514 181 N HN 0.830 nan 8.380 nan 0.000 0.499 182 A N 1.128 123.932 122.820 -0.026 0.000 2.332 182 A HA 0.569 4.890 4.320 0.001 0.000 0.300 182 A C -0.320 177.244 177.584 -0.034 0.000 1.153 182 A CA -0.590 51.428 52.037 -0.031 0.000 0.764 182 A CB 0.257 19.230 19.000 -0.045 0.000 1.174 182 A HN 0.592 nan 8.150 nan 0.000 0.467 183 I N 1.611 122.166 120.570 -0.025 0.000 2.416 183 I HA 0.154 4.325 4.170 0.001 0.000 0.288 183 I C -0.357 175.726 176.117 -0.056 0.000 1.051 183 I CA -0.082 61.205 61.300 -0.022 0.000 1.375 183 I CB 0.981 38.982 38.000 0.001 0.000 1.407 183 I HN 0.555 nan 8.210 nan 0.000 0.516 184 C N 8.035 127.288 119.300 -0.078 0.000 2.317 184 C HA 0.367 4.828 4.460 0.001 0.000 0.306 184 C C -2.208 172.696 174.990 -0.144 0.000 1.087 184 C CA -1.606 57.331 59.018 -0.136 0.000 1.529 184 C CB -0.174 27.459 27.740 -0.178 0.000 1.880 184 C HN 0.467 nan 8.230 nan 0.000 0.417 185 P HA 0.321 nan 4.420 nan 0.000 0.275 185 P C 0.448 177.645 177.300 -0.171 0.000 1.228 185 P CA 0.571 63.623 63.100 -0.080 0.000 0.786 185 P CB 0.855 32.545 31.700 -0.017 0.000 0.927 186 G N 0.489 109.265 108.800 -0.041 0.000 2.773 186 G HA2 0.234 4.195 3.960 0.001 0.000 0.186 186 G HA3 0.234 4.195 3.960 0.001 0.000 0.186 186 G C -1.156 173.876 174.900 0.220 0.000 1.411 186 G CA -0.702 44.435 45.100 0.060 0.000 1.054 186 G HN 0.376 nan 8.290 nan 0.000 0.579 187 W N -0.236 121.252 121.300 0.314 0.000 2.251 187 W HA 0.438 5.099 4.660 0.001 0.000 0.327 187 W C -0.087 176.598 176.519 0.277 0.000 1.361 187 W CA 0.032 57.515 57.345 0.230 0.000 1.234 187 W CB 0.736 30.190 29.460 -0.010 0.000 1.212 187 W HN 0.049 nan 8.180 nan 0.000 0.557 188 V N 4.543 124.814 119.914 0.595 0.000 2.680 188 V HA 0.340 4.461 4.120 0.001 0.000 0.309 188 V C 0.175 176.592 176.094 0.540 0.000 1.052 188 V CA -1.564 61.030 62.300 0.491 0.000 0.908 188 V CB 1.850 33.823 31.823 0.250 0.000 1.001 188 V HN 0.404 nan 8.190 nan 0.000 0.431 189 R N 2.778 123.424 120.500 0.242 0.000 3.710 189 R HA 0.204 4.545 4.340 0.001 0.000 0.201 189 R C 0.579 176.843 176.300 -0.061 0.000 1.641 189 R CA -0.083 55.881 56.100 -0.227 0.000 1.390 189 R CB -0.260 29.560 30.300 -0.799 0.000 1.341 189 R HN 0.975 nan 8.270 nan 0.000 0.728 190 T N -0.940 113.656 114.554 0.070 0.000 2.788 190 T HA 0.221 4.572 4.350 0.001 0.000 0.287 190 T C -1.292 173.426 174.700 0.031 0.000 1.007 190 T CA -1.492 60.642 62.100 0.057 0.000 1.005 190 T CB 1.223 70.144 68.868 0.088 0.000 1.012 190 T HN 0.190 nan 8.240 nan 0.000 0.530 191 P HA -0.109 nan 4.420 nan 0.000 0.215 191 P C 1.892 179.213 177.300 0.035 0.000 1.153 191 P CA 1.268 64.380 63.100 0.019 0.000 0.853 191 P CB -0.226 31.486 31.700 0.020 0.000 0.788 192 L N -2.465 118.790 121.223 0.053 0.000 2.141 192 L HA -0.033 4.307 4.340 0.001 0.000 0.209 192 L C 2.463 179.391 176.870 0.098 0.000 1.094 192 L CA 1.168 56.047 54.840 0.065 0.000 0.763 192 L CB -1.884 40.213 42.059 0.062 0.000 0.908 192 L HN -0.243 nan 8.230 nan 0.000 0.437 193 V N 0.657 120.652 119.914 0.135 0.000 2.358 193 V HA -0.223 3.898 4.120 0.001 0.000 0.246 193 V C 2.744 178.915 176.094 0.127 0.000 1.047 193 V CA 2.025 64.459 62.300 0.224 0.000 1.035 193 V CB -0.517 31.518 31.823 0.355 0.000 0.658 193 V HN 0.493 nan 8.190 nan 0.000 0.452 194 E N 0.789 121.016 120.200 0.044 0.000 2.118 194 E HA -0.230 4.121 4.350 0.001 0.000 0.195 194 E C 2.128 178.740 176.600 0.020 0.000 0.992 194 E CA 1.563 57.960 56.400 -0.005 0.000 0.804 194 E CB -0.208 29.474 29.700 -0.031 0.000 0.741 194 E HN 0.533 nan 8.360 nan 0.000 0.458 195 K N -0.283 120.139 120.400 0.037 0.000 2.296 195 K HA -0.102 4.219 4.320 0.001 0.000 0.200 195 K C 2.174 178.804 176.600 0.048 0.000 1.048 195 K CA 0.980 57.288 56.287 0.036 0.000 0.966 195 K CB -0.019 32.502 32.500 0.035 0.000 0.754 195 K HN 0.261 nan 8.250 nan 0.000 0.466 196 Q N 1.217 121.063 119.800 0.077 0.000 2.123 196 Q HA -0.092 4.249 4.340 0.001 0.000 0.199 196 Q C 1.925 177.963 176.000 0.064 0.000 0.966 196 Q CA 0.985 56.843 55.803 0.092 0.000 0.845 196 Q CB 0.094 28.931 28.738 0.166 0.000 0.907 196 Q HN 0.274 nan 8.270 nan 0.000 0.439 197 I N 0.331 120.935 120.570 0.056 0.000 2.163 197 I HA -0.218 3.953 4.170 0.001 0.000 0.240 197 I C 2.260 178.386 176.117 0.016 0.000 1.081 197 I CA 1.034 62.351 61.300 0.029 0.000 1.353 197 I CB -0.263 37.752 38.000 0.025 0.000 1.054 197 I HN 0.109 nan 8.210 nan 0.000 0.407 198 S N 0.851 116.560 115.700 0.015 0.000 2.442 198 S HA -0.116 4.355 4.470 0.001 0.000 0.236 198 S C 2.102 176.709 174.600 0.011 0.000 1.007 198 S CA 1.183 59.388 58.200 0.009 0.000 0.965 198 S CB -0.277 62.928 63.200 0.007 0.000 0.773 198 S HN 0.542 nan 8.310 nan 0.000 0.504 199 A N 0.501 123.332 122.820 0.018 0.000 2.016 199 A HA 0.163 4.484 4.320 0.001 0.000 0.217 199 A C 1.950 179.542 177.584 0.013 0.000 1.162 199 A CA 0.730 52.778 52.037 0.018 0.000 0.662 199 A CB -0.256 18.760 19.000 0.027 0.000 0.812 199 A HN 0.431 nan 8.150 nan 0.000 0.450 200 L N -1.305 119.924 121.223 0.010 0.000 2.354 200 L HA 0.346 4.687 4.340 0.001 0.000 0.212 200 L C 2.436 179.304 176.870 -0.003 0.000 1.091 200 L CA 1.410 56.251 54.840 0.002 0.000 0.828 200 L CB -0.425 41.631 42.059 -0.006 0.000 0.973 200 L HN 0.257 nan 8.230 nan 0.000 0.461 201 A N -0.612 122.208 122.820 -0.001 0.000 1.930 201 A HA -0.159 4.162 4.320 0.001 0.000 0.217 201 A C 2.057 179.640 177.584 -0.002 0.000 1.175 201 A CA 1.740 53.776 52.037 -0.003 0.000 0.627 201 A CB -0.396 18.602 19.000 -0.002 0.000 0.815 201 A HN 0.562 nan 8.150 nan 0.000 0.443 202 E N -1.083 119.118 120.200 0.001 0.000 2.479 202 E HA 0.007 4.358 4.350 0.001 0.000 0.193 202 E C 1.689 178.289 176.600 0.001 0.000 1.049 202 E CA 0.244 56.645 56.400 0.001 0.000 0.870 202 E CB 0.169 29.871 29.700 0.002 0.000 0.944 202 E HN 0.648 nan 8.360 nan 0.000 0.492 203 K N 0.868 121.268 120.400 0.000 0.000 2.166 203 K HA -0.005 4.316 4.320 0.001 0.000 0.201 203 K C 0.987 177.586 176.600 -0.003 0.000 1.052 203 K CA 0.946 57.233 56.287 0.000 0.000 0.969 203 K CB 0.308 32.808 32.500 0.001 0.000 0.761 203 K HN -0.047 nan 8.250 nan 0.000 0.459 204 N N -0.643 118.054 118.700 -0.005 0.000 2.197 204 N HA 0.133 4.874 4.740 0.001 0.000 0.201 204 N C -0.184 175.323 175.510 -0.006 0.000 1.148 204 N CA 0.680 53.726 53.050 -0.007 0.000 0.883 204 N CB 1.554 40.034 38.487 -0.011 0.000 1.012 204 N HN 0.309 nan 8.380 nan 0.000 0.507 205 G N 0.868 109.665 108.800 -0.005 0.000 2.314 205 G HA2 -0.206 3.755 3.960 0.001 0.000 0.292 205 G HA3 -0.206 3.755 3.960 0.001 0.000 0.292 205 G C -0.044 174.853 174.900 -0.006 0.000 1.059 205 G CA 0.736 45.834 45.100 -0.004 0.000 0.982 205 G HN 0.393 nan 8.290 nan 0.000 0.505 206 V N -2.930 116.980 119.914 -0.007 0.000 3.046 206 V HA 0.864 4.984 4.120 0.001 0.000 0.316 206 V C 0.558 176.648 176.094 -0.007 0.000 1.104 206 V CA -0.928 61.368 62.300 -0.008 0.000 1.006 206 V CB 1.970 33.786 31.823 -0.011 0.000 1.058 206 V HN 0.444 nan 8.190 nan 0.000 0.440 207 D N 0.972 121.368 120.400 -0.006 0.000 2.362 207 D HA -0.031 4.610 4.640 0.001 0.000 0.238 207 D C 0.759 177.056 176.300 -0.005 0.000 1.212 207 D CA -0.024 53.972 54.000 -0.005 0.000 0.902 207 D CB 1.315 42.112 40.800 -0.005 0.000 1.180 207 D HN 0.687 nan 8.370 nan 0.000 0.445 208 Q N 0.121 119.918 119.800 -0.005 0.000 2.045 208 Q HA -0.231 4.110 4.340 0.001 0.000 0.206 208 Q C 1.742 177.743 176.000 0.001 0.000 0.991 208 Q CA 1.851 57.651 55.803 -0.005 0.000 0.851 208 Q CB -0.119 28.612 28.738 -0.010 0.000 0.911 208 Q HN 0.470 nan 8.270 nan 0.000 0.418 209 E N -0.574 119.627 120.200 0.003 0.000 2.130 209 E HA -0.167 4.184 4.350 0.001 0.000 0.196 209 E C 2.054 178.660 176.600 0.010 0.000 0.998 209 E CA 1.724 58.132 56.400 0.014 0.000 0.806 209 E CB -0.594 29.113 29.700 0.011 0.000 0.738 209 E HN 0.436 nan 8.360 nan 0.000 0.459 210 T N 1.126 115.679 114.554 -0.002 0.000 2.746 210 T HA -0.095 4.256 4.350 0.001 0.000 0.267 210 T C 1.929 176.617 174.700 -0.020 0.000 1.039 210 T CA 1.512 63.604 62.100 -0.013 0.000 1.142 210 T CB -0.210 68.650 68.868 -0.014 0.000 0.866 210 T HN 0.307 nan 8.240 nan 0.000 0.444 211 A N 1.428 124.239 122.820 -0.014 0.000 1.933 211 A HA 0.162 4.483 4.320 0.001 0.000 0.218 211 A C 2.640 180.209 177.584 -0.025 0.000 1.175 211 A CA 1.799 53.823 52.037 -0.021 0.000 0.628 211 A CB -1.094 17.899 19.000 -0.011 0.000 0.814 211 A HN 0.499 nan 8.150 nan 0.000 0.444 212 A N 0.215 123.044 122.820 0.014 0.000 1.865 212 A HA -0.228 4.093 4.320 0.001 0.000 0.217 212 A C 2.241 179.806 177.584 -0.032 0.000 1.191 212 A CA 1.748 53.837 52.037 0.086 0.000 0.623 212 A CB -0.538 18.576 19.000 0.189 0.000 0.826 212 A HN 0.574 nan 8.150 nan 0.000 0.444 213 R N -0.378 120.092 120.500 -0.049 0.000 2.120 213 R HA -0.118 4.223 4.340 0.001 0.000 0.234 213 R C 2.116 178.319 176.300 -0.162 0.000 1.123 213 R CA 1.440 57.471 56.100 -0.116 0.000 0.975 213 R CB -0.343 29.915 30.300 -0.070 0.000 0.866 213 R HN 0.698 nan 8.270 nan 0.000 0.446 214 E N 0.685 120.811 120.200 -0.124 0.000 2.051 214 E HA -0.206 4.144 4.350 0.001 0.000 0.192 214 E C 1.887 178.372 176.600 -0.192 0.000 0.991 214 E CA 0.994 57.319 56.400 -0.126 0.000 0.799 214 E CB -0.125 29.526 29.700 -0.082 0.000 0.748 214 E HN 0.100 nan 8.360 nan 0.000 0.449 215 L N 0.766 121.843 121.223 -0.244 0.000 2.201 215 L HA -0.114 4.227 4.340 0.001 0.000 0.212 215 L C 1.838 178.287 176.870 -0.701 0.000 1.105 215 L CA 1.487 56.086 54.840 -0.400 0.000 0.775 215 L CB -0.084 41.735 42.059 -0.399 0.000 0.913 215 L HN 0.087 nan 8.230 nan 0.000 0.440 216 L N -1.280 119.539 121.223 -0.673 0.000 2.375 216 L HA -0.001 4.340 4.340 0.001 0.000 0.215 216 L C 2.533 179.133 176.870 -0.450 0.000 1.108 216 L CA 0.739 55.117 54.840 -0.771 0.000 0.830 216 L CB -0.537 41.084 42.059 -0.729 0.000 0.959 216 L HN 0.371 nan 8.230 nan 0.000 0.457 217 S N 0.061 115.573 115.700 -0.313 0.000 2.372 217 S HA -0.341 4.130 4.470 0.001 0.000 0.227 217 S C 1.823 176.302 174.600 -0.200 0.000 1.044 217 S CA 1.875 59.947 58.200 -0.212 0.000 1.050 217 S CB -0.484 62.624 63.200 -0.153 0.000 0.901 217 S HN 0.542 nan 8.310 nan 0.000 0.447 218 E N 0.867 120.947 120.200 -0.200 0.000 2.077 218 E HA -0.155 4.196 4.350 0.001 0.000 0.193 218 E C 1.615 178.060 176.600 -0.258 0.000 0.989 218 E CA 1.087 57.384 56.400 -0.171 0.000 0.800 218 E CB 0.076 29.711 29.700 -0.108 0.000 0.746 218 E HN 0.436 nan 8.360 nan 0.000 0.452 219 K N -0.450 119.716 120.400 -0.391 0.000 2.399 219 K HA 0.097 4.418 4.320 0.001 0.000 0.196 219 K C 0.367 176.562 176.600 -0.674 0.000 1.117 219 K CA 0.121 55.936 56.287 -0.787 0.000 0.965 219 K CB 0.623 32.274 32.500 -1.415 0.000 0.983 219 K HN 0.005 nan 8.250 nan 0.000 0.531 220 Q N 1.659 121.238 119.800 -0.368 0.000 2.509 220 Q HA 0.180 4.521 4.340 0.001 0.000 0.236 220 Q C -2.186 173.733 176.000 -0.135 0.000 1.073 220 Q CA -2.019 53.691 55.803 -0.155 0.000 0.867 220 Q CB 1.622 30.302 28.738 -0.097 0.000 1.181 220 Q HN -0.162 nan 8.270 nan 0.000 0.526 221 P HA -0.283 nan 4.420 nan 0.000 0.216 221 P C 1.073 178.342 177.300 -0.052 0.000 1.154 221 P CA 1.828 64.892 63.100 -0.059 0.000 0.865 221 P CB 0.218 31.907 31.700 -0.019 0.000 0.789 222 S N -0.824 114.856 115.700 -0.033 0.000 2.442 222 S HA -0.123 4.348 4.470 0.001 0.000 0.236 222 S C 1.220 175.788 174.600 -0.053 0.000 1.007 222 S CA 0.787 58.971 58.200 -0.027 0.000 0.965 222 S CB -1.323 61.877 63.200 -0.001 0.000 0.773 222 S HN 0.126 nan 8.310 nan 0.000 0.504 223 L N -0.337 120.824 121.223 -0.104 0.000 3.865 223 L HA -0.208 4.133 4.340 0.001 0.000 0.408 223 L C -0.412 176.391 176.870 -0.113 0.000 1.209 223 L CA 0.482 55.236 54.840 -0.143 0.000 0.940 223 L CB -2.215 39.785 42.059 -0.099 0.000 1.971 223 L HN 0.561 nan 8.230 nan 0.000 0.899 224 Q N -0.918 118.823 119.800 -0.099 0.000 2.359 224 Q HA 0.605 4.946 4.340 0.001 0.000 0.274 224 Q C -0.689 175.312 176.000 0.001 0.000 1.074 224 Q CA -0.808 54.999 55.803 0.006 0.000 0.810 224 Q CB 2.147 30.913 28.738 0.048 0.000 1.342 224 Q HN 0.010 nan 8.270 nan 0.000 0.427 225 F N 0.437 120.416 119.950 0.048 0.000 2.406 225 F HA 0.253 4.781 4.527 0.001 0.000 0.327 225 F C 0.427 176.290 175.800 0.106 0.000 1.153 225 F CA -0.488 57.574 58.000 0.103 0.000 1.218 225 F CB 0.711 39.771 39.000 0.100 0.000 1.215 225 F HN 0.177 nan 8.300 nan 0.000 0.570 226 V N 1.162 121.279 119.914 0.339 0.000 2.567 226 V HA 0.358 4.479 4.120 0.001 0.000 0.289 226 V C 0.171 176.395 176.094 0.216 0.000 1.049 226 V CA -0.631 61.802 62.300 0.221 0.000 0.969 226 V CB 1.466 33.400 31.823 0.185 0.000 0.995 226 V HN 0.887 nan 8.190 nan 0.000 0.471 227 T N 2.059 116.700 114.554 0.145 0.000 2.945 227 T HA 0.448 4.799 4.350 0.001 0.000 0.286 227 T C -2.098 172.654 174.700 0.088 0.000 1.025 227 T CA -2.141 60.026 62.100 0.111 0.000 1.039 227 T CB 1.999 70.917 68.868 0.083 0.000 1.068 227 T HN 0.367 nan 8.240 nan 0.000 0.497 228 P HA -0.024 nan 4.420 nan 0.000 0.218 228 P C 1.112 178.444 177.300 0.053 0.000 1.149 228 P CA 0.855 63.992 63.100 0.061 0.000 0.817 228 P CB 0.106 31.837 31.700 0.052 0.000 0.785 229 E N -0.435 119.795 120.200 0.052 0.000 2.110 229 E HA -0.184 4.167 4.350 0.001 0.000 0.193 229 E C 2.102 178.730 176.600 0.047 0.000 0.988 229 E CA 1.236 57.664 56.400 0.046 0.000 0.804 229 E CB -0.776 28.951 29.700 0.045 0.000 0.745 229 E HN 0.400 nan 8.360 nan 0.000 0.458 230 Q N -0.109 119.723 119.800 0.053 0.000 2.079 230 Q HA -0.030 4.311 4.340 0.001 0.000 0.200 230 Q C 2.212 178.243 176.000 0.052 0.000 0.974 230 Q CA 0.906 56.739 55.803 0.051 0.000 0.840 230 Q CB -0.117 28.656 28.738 0.058 0.000 0.898 230 Q HN 0.283 nan 8.270 nan 0.000 0.430 231 L N -0.054 121.202 121.223 0.055 0.000 2.191 231 L HA -0.100 4.241 4.340 0.001 0.000 0.212 231 L C 2.294 179.193 176.870 0.049 0.000 1.103 231 L CA 0.967 55.838 54.840 0.052 0.000 0.769 231 L CB -0.663 41.427 42.059 0.051 0.000 0.908 231 L HN 0.349 nan 8.230 nan 0.000 0.438 232 G N -0.234 108.594 108.800 0.046 0.000 2.394 232 G HA2 -0.152 3.809 3.960 0.001 0.000 0.215 232 G HA3 -0.152 3.809 3.960 0.001 0.000 0.215 232 G C 1.591 176.520 174.900 0.048 0.000 1.165 232 G CA 0.623 45.747 45.100 0.039 0.000 0.784 232 G HN 0.457 nan 8.290 nan 0.000 0.535 233 G N 0.051 108.882 108.800 0.052 0.000 2.448 233 G HA2 -0.074 3.887 3.960 0.001 0.000 0.219 233 G HA3 -0.074 3.887 3.960 0.001 0.000 0.219 233 G C 1.760 176.720 174.900 0.100 0.000 1.127 233 G CA 1.667 46.806 45.100 0.065 0.000 0.766 233 G HN 0.390 nan 8.290 nan 0.000 0.552 234 T N 1.328 115.938 114.554 0.093 0.000 2.851 234 T HA 0.143 4.494 4.350 0.001 0.000 0.262 234 T C 2.842 177.635 174.700 0.154 0.000 1.043 234 T CA 1.147 63.326 62.100 0.132 0.000 1.140 234 T CB -0.233 68.688 68.868 0.088 0.000 0.872 234 T HN 0.336 nan 8.240 nan 0.000 0.446 235 A N 1.117 123.992 122.820 0.092 0.000 1.902 235 A HA -0.036 4.285 4.320 0.001 0.000 0.217 235 A C 2.554 180.174 177.584 0.059 0.000 1.181 235 A CA 1.193 53.267 52.037 0.062 0.000 0.623 235 A CB -1.055 17.969 19.000 0.039 0.000 0.818 235 A HN 0.332 nan 8.150 nan 0.000 0.443 236 V N -0.968 118.992 119.914 0.076 0.000 2.332 236 V HA -0.260 3.861 4.120 0.001 0.000 0.248 236 V C 2.274 178.422 176.094 0.089 0.000 1.055 236 V CA 2.244 64.585 62.300 0.069 0.000 1.038 236 V CB -0.942 30.923 31.823 0.070 0.000 0.651 236 V HN 0.668 nan 8.190 nan 0.000 0.450 237 F N 0.662 120.621 119.950 0.016 0.000 2.075 237 F HA -0.187 4.341 4.527 0.001 0.000 0.297 237 F C 2.062 177.874 175.800 0.020 0.000 1.113 237 F CA 1.747 59.757 58.000 0.017 0.000 1.218 237 F CB -0.512 38.495 39.000 0.012 0.000 0.984 237 F HN 0.035 nan 8.300 nan 0.000 0.472 238 L N 0.097 121.158 121.223 -0.270 0.000 2.187 238 L HA -0.199 4.142 4.340 0.001 0.000 0.213 238 L C 2.586 179.309 176.870 -0.245 0.000 1.100 238 L CA 1.130 55.767 54.840 -0.339 0.000 0.765 238 L CB -1.171 40.833 42.059 -0.091 0.000 0.904 238 L HN 0.326 nan 8.230 nan 0.000 0.437 239 A N -0.485 122.259 122.820 -0.125 0.000 2.169 239 A HA 0.015 4.336 4.320 0.001 0.000 0.212 239 A C 1.470 179.057 177.584 0.004 0.000 1.153 239 A CA 0.538 52.562 52.037 -0.023 0.000 0.756 239 A CB -0.275 18.745 19.000 0.033 0.000 0.813 239 A HN 0.450 nan 8.150 nan 0.000 0.471 240 S N -0.127 115.511 115.700 -0.103 0.000 2.600 240 S HA 0.125 4.596 4.470 0.001 0.000 0.265 240 S C 0.305 174.868 174.600 -0.062 0.000 1.325 240 S CA 0.017 58.177 58.200 -0.068 0.000 1.002 240 S CB 0.580 63.733 63.200 -0.078 0.000 0.921 240 S HN 0.304 nan 8.310 nan 0.000 0.554 241 D N 1.201 121.597 120.400 -0.007 0.000 2.219 241 D HA 0.007 4.648 4.640 0.001 0.000 0.205 241 D C 2.046 178.332 176.300 -0.024 0.000 0.970 241 D CA 1.417 55.426 54.000 0.015 0.000 0.851 241 D CB -0.693 40.123 40.800 0.026 0.000 0.943 241 D HN 0.718 nan 8.370 nan 0.000 0.488 242 A N 0.764 123.560 122.820 -0.041 0.000 2.067 242 A HA 0.070 4.391 4.320 0.001 0.000 0.219 242 A C 2.016 179.545 177.584 -0.092 0.000 1.158 242 A CA 1.399 53.430 52.037 -0.010 0.000 0.661 242 A CB -0.157 18.904 19.000 0.101 0.000 0.801 242 A HN 0.192 nan 8.150 nan 0.000 0.452 243 A N -0.843 121.809 122.820 -0.280 0.000 2.415 243 A HA 0.602 4.923 4.320 0.001 0.000 0.248 243 A C 1.857 179.335 177.584 -0.176 0.000 1.299 243 A CA 0.837 52.667 52.037 -0.345 0.000 0.899 243 A CB -0.644 17.932 19.000 -0.705 0.000 0.997 243 A HN 0.786 nan 8.150 nan 0.000 0.506 244 A N -0.547 122.212 122.820 -0.101 0.000 1.978 244 A HA -0.158 4.163 4.320 0.001 0.000 0.220 244 A C 1.733 179.278 177.584 -0.065 0.000 1.170 244 A CA 1.413 53.410 52.037 -0.068 0.000 0.636 244 A CB -0.148 18.839 19.000 -0.022 0.000 0.810 244 A HN 0.403 nan 8.150 nan 0.000 0.448 245 Q N -0.707 119.065 119.800 -0.047 0.000 2.204 245 Q HA 0.370 4.711 4.340 0.001 0.000 0.209 245 Q C -0.565 175.416 176.000 -0.032 0.000 0.861 245 Q CA 0.154 55.936 55.803 -0.035 0.000 0.971 245 Q CB 0.261 28.990 28.738 -0.015 0.000 1.095 245 Q HN 0.673 nan 8.270 nan 0.000 0.486 246 I N 0.746 121.287 120.570 -0.048 0.000 2.328 246 I HA 0.309 4.480 4.170 0.001 0.000 0.287 246 I C -0.088 175.993 176.117 -0.059 0.000 1.012 246 I CA -0.209 61.071 61.300 -0.034 0.000 1.195 246 I CB 1.533 39.520 38.000 -0.023 0.000 1.350 246 I HN -0.210 nan 8.210 nan 0.000 0.464 247 T N 3.360 117.884 114.554 -0.050 0.000 2.957 247 T HA 0.508 4.859 4.350 0.001 0.000 0.336 247 T C 0.285 174.951 174.700 -0.056 0.000 1.462 247 T CA 0.305 62.366 62.100 -0.065 0.000 1.073 247 T CB 1.460 70.280 68.868 -0.080 0.000 1.319 247 T HN 0.923 nan 8.240 nan 0.000 0.485 248 G N 2.034 110.796 108.800 -0.064 0.000 2.160 248 G HA2 -0.161 3.800 3.960 0.001 0.000 0.251 248 G HA3 -0.161 3.800 3.960 0.001 0.000 0.251 248 G C 0.247 175.118 174.900 -0.048 0.000 1.008 248 G CA 0.874 45.936 45.100 -0.062 0.000 0.724 248 G HN 1.052 nan 8.290 nan 0.000 0.514 249 T N -0.975 113.556 114.554 -0.039 0.000 2.742 249 T HA 0.822 5.173 4.350 0.001 0.000 0.282 249 T C 0.264 174.947 174.700 -0.030 0.000 1.025 249 T CA 0.777 62.858 62.100 -0.030 0.000 1.020 249 T CB 1.645 70.504 68.868 -0.016 0.000 1.317 249 T HN 1.004 nan 8.240 nan 0.000 0.538 250 T N -0.654 113.882 114.554 -0.029 0.000 2.908 250 T HA 0.742 5.093 4.350 0.001 0.000 0.290 250 T C -1.082 173.608 174.700 -0.016 0.000 1.034 250 T CA -0.675 61.404 62.100 -0.035 0.000 1.010 250 T CB 1.432 70.263 68.868 -0.063 0.000 1.068 250 T HN 0.355 nan 8.240 nan 0.000 0.481 251 V N 2.354 122.261 119.914 -0.012 0.000 2.357 251 V HA 0.395 4.515 4.120 0.001 0.000 0.281 251 V C 0.072 176.155 176.094 -0.018 0.000 1.015 251 V CA -0.784 61.520 62.300 0.005 0.000 0.827 251 V CB 1.270 33.120 31.823 0.046 0.000 1.018 251 V HN 1.080 nan 8.190 nan 0.000 0.432 252 S N 3.774 119.457 115.700 -0.028 0.000 2.474 252 S HA 0.387 4.858 4.470 0.001 0.000 0.276 252 S C 0.125 174.716 174.600 -0.016 0.000 1.227 252 S CA -0.323 57.851 58.200 -0.044 0.000 1.050 252 S CB 1.103 64.273 63.200 -0.050 0.000 0.939 252 S HN 0.496 nan 8.310 nan 0.000 0.490 253 V N 4.309 124.214 119.914 -0.014 0.000 2.266 253 V HA 0.293 4.414 4.120 0.001 0.000 0.266 253 V C -0.249 175.868 176.094 0.038 0.000 1.036 253 V CA -0.634 61.678 62.300 0.019 0.000 0.828 253 V CB 0.411 32.250 31.823 0.026 0.000 1.081 253 V HN 0.952 nan 8.190 nan 0.000 0.449 254 D N 1.231 121.671 120.400 0.066 0.000 2.636 254 D HA 0.192 4.833 4.640 0.001 0.000 0.270 254 D C 1.294 177.719 176.300 0.208 0.000 1.430 254 D CA 0.187 54.276 54.000 0.149 0.000 0.796 254 D CB 0.385 41.252 40.800 0.111 0.000 1.117 254 D HN 0.566 nan 8.370 nan 0.000 0.480 255 G N 0.344 109.221 108.800 0.129 0.000 2.296 255 G HA2 -0.027 3.934 3.960 0.001 0.000 0.282 255 G HA3 -0.027 3.934 3.960 0.001 0.000 0.282 255 G C 1.244 176.203 174.900 0.098 0.000 1.014 255 G CA 0.735 45.894 45.100 0.098 0.000 0.812 255 G HN 1.501 nan 8.290 nan 0.000 0.508 256 G N -2.305 106.565 108.800 0.118 0.000 2.175 256 G HA2 -0.315 3.646 3.960 0.001 0.000 0.244 256 G HA3 -0.315 3.646 3.960 0.001 0.000 0.244 256 G C 1.265 176.272 174.900 0.179 0.000 0.982 256 G CA 0.914 46.079 45.100 0.110 0.000 0.641 256 G HN 1.174 nan 8.290 nan 0.000 0.527 257 W N 2.271 123.576 121.300 0.008 0.000 2.301 257 W HA -0.229 4.432 4.660 0.001 0.000 0.325 257 W C 2.289 178.814 176.519 0.010 0.000 1.250 257 W CA 3.532 60.885 57.345 0.014 0.000 1.261 257 W CB -1.138 28.325 29.460 0.006 0.000 1.157 257 W HN 0.670 nan 8.180 nan 0.000 0.473 258 T N -1.525 113.239 114.554 0.351 0.000 3.148 258 T HA 0.364 4.715 4.350 0.001 0.000 0.253 258 T C 1.682 176.458 174.700 0.127 0.000 1.134 258 T CA 0.718 62.937 62.100 0.199 0.000 1.051 258 T CB -0.249 68.646 68.868 0.046 0.000 0.959 258 T HN 0.116 nan 8.240 nan 0.000 0.525 259 A N 2.094 124.984 122.820 0.118 0.000 2.016 259 A HA 0.230 4.551 4.320 0.001 0.000 0.217 259 A C 1.530 179.154 177.584 0.067 0.000 1.162 259 A CA 0.067 52.148 52.037 0.074 0.000 0.662 259 A CB -0.196 18.840 19.000 0.060 0.000 0.812 259 A HN 0.753 nan 8.150 nan 0.000 0.450 260 R N 0.000 120.548 120.500 0.080 0.000 2.786 260 R HA 0.000 4.341 4.340 0.001 0.000 0.208 260 R CA 0.000 56.137 56.100 0.061 0.000 0.921 260 R CB 0.000 30.323 30.300 0.039 0.000 0.687 260 R HN 0.000 nan 8.270 nan 0.000 0.535