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 2ps0_1_B DATA FIRST_RESID 27 DATA SEQUENCE AVVASLKPVG FIASAIADGV TETEVLLPDG ASEHDYSLRP SDVKRLQNAD DATA SEQUENCE LVVWVGPEME AFMQKPVSKL PGAKQVTIAQ LEDVKPLLMK SIXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXDFNMHLWL SPEIARATAV AIHGKLVELM PQSRAKLDAN DATA SEQUENCE LKDFEAQLAS TETQVGNELA PLKGKGYFVF HDAYGYFEKQ FGLTPLGHFT DATA SEQUENCE VNPEIQPGAQ RLHEIRTQLV EQKATcVFAE PQFRPAVVES VARGTSVRMG DATA SEQUENCE TLDPLGTNIK LGKTSYSEFL SQLANQYASc LKG 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 27 A HA 0.000 nan 4.320 nan 0.000 0.244 27 A C 0.000 177.567 177.584 -0.029 0.000 1.274 27 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 27 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 28 V N 2.233 122.130 119.914 -0.028 0.000 2.432 28 V HA 0.495 4.615 4.120 -0.000 0.000 0.271 28 V C -0.382 175.689 176.094 -0.038 0.000 1.046 28 V CA -0.271 62.010 62.300 -0.033 0.000 0.945 28 V CB 1.156 32.959 31.823 -0.033 0.000 0.992 28 V HN 0.345 nan 8.190 nan 0.000 0.471 29 V N 5.031 124.919 119.914 -0.043 0.000 2.357 29 V HA 0.732 4.852 4.120 -0.000 0.000 0.284 29 V C 0.419 176.481 176.094 -0.052 0.000 1.018 29 V CA -0.391 61.879 62.300 -0.050 0.000 0.841 29 V CB 1.452 33.243 31.823 -0.053 0.000 0.991 29 V HN 0.975 nan 8.190 nan 0.000 0.437 30 A N 3.515 126.297 122.820 -0.064 0.000 2.324 30 A HA 0.667 4.987 4.320 -0.000 0.000 0.330 30 A C 1.157 178.693 177.584 -0.081 0.000 1.165 30 A CA 0.142 52.136 52.037 -0.071 0.000 0.813 30 A CB 1.430 20.365 19.000 -0.109 0.000 1.197 30 A HN 0.972 nan 8.150 nan 0.000 0.484 31 S N 2.246 117.918 115.700 -0.047 0.000 2.348 31 S HA 0.026 4.496 4.470 -0.000 0.000 0.221 31 S C 0.609 175.135 174.600 -0.123 0.000 1.033 31 S CA 0.874 59.063 58.200 -0.019 0.000 1.010 31 S CB -0.669 62.568 63.200 0.062 0.000 0.891 31 S HN 0.577 nan 8.310 nan 0.000 0.442 32 L N 0.441 121.507 121.223 -0.263 0.000 2.341 32 L HA 0.500 4.840 4.340 -0.000 0.000 0.267 32 L C 1.220 177.763 176.870 -0.545 0.000 1.009 32 L CA -0.892 53.683 54.840 -0.442 0.000 0.819 32 L CB 1.645 43.289 42.059 -0.692 0.000 1.323 32 L HN -0.025 nan 8.230 nan 0.000 0.425 33 K N 1.293 121.319 120.400 -0.624 0.000 2.032 33 K HA -0.115 4.205 4.320 -0.000 0.000 0.209 33 K C -0.900 174.900 176.600 -1.333 0.000 1.048 33 K CA 1.751 57.542 56.287 -0.826 0.000 0.927 33 K CB -0.528 31.534 32.500 -0.730 0.000 0.712 33 K HN 0.439 nan 8.250 nan 0.000 0.441 34 P HA -0.107 nan 4.420 nan 0.000 0.220 34 P C 1.167 178.239 177.300 -0.380 0.000 1.148 34 P CA 0.825 63.325 63.100 -1.001 0.000 0.803 34 P CB 0.149 31.381 31.700 -0.780 0.000 0.782 35 V N -0.023 119.630 119.914 -0.435 0.000 2.427 35 V HA -0.145 3.974 4.120 -0.000 0.000 0.248 35 V C 2.603 178.585 176.094 -0.187 0.000 1.051 35 V CA 2.424 64.597 62.300 -0.213 0.000 1.048 35 V CB -1.871 29.833 31.823 -0.198 0.000 0.666 35 V HN 0.166 nan 8.190 nan 0.000 0.456 36 G N -0.265 108.360 108.800 -0.290 0.000 2.442 36 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.219 36 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.219 36 G C 1.389 176.282 174.900 -0.011 0.000 1.141 36 G CA 0.818 45.805 45.100 -0.188 0.000 0.763 36 G HN 0.416 nan 8.290 nan 0.000 0.554 37 F N 1.021 120.963 119.950 -0.014 0.000 2.095 37 F HA -0.009 4.518 4.527 -0.000 0.000 0.298 37 F C 2.637 178.495 175.800 0.098 0.000 1.104 37 F CA 0.199 58.257 58.000 0.096 0.000 1.232 37 F CB -0.915 38.224 39.000 0.232 0.000 0.987 37 F HN 0.100 nan 8.300 nan 0.000 0.475 38 I N -0.165 120.509 120.570 0.174 0.000 2.163 38 I HA -0.278 3.892 4.170 -0.000 0.000 0.240 38 I C 2.630 178.620 176.117 -0.213 0.000 1.081 38 I CA 1.321 62.532 61.300 -0.147 0.000 1.353 38 I CB -0.838 36.981 38.000 -0.301 0.000 1.054 38 I HN 0.071 nan 8.210 nan 0.000 0.407 39 A N 0.671 123.421 122.820 -0.117 0.000 1.933 39 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 39 A C 2.486 180.040 177.584 -0.050 0.000 1.175 39 A CA 2.217 54.196 52.037 -0.097 0.000 0.628 39 A CB -0.865 18.094 19.000 -0.068 0.000 0.814 39 A HN 0.543 nan 8.150 nan 0.000 0.444 40 S N -0.041 115.666 115.700 0.012 0.000 2.423 40 S HA 0.107 4.577 4.470 -0.000 0.000 0.231 40 S C 2.020 176.652 174.600 0.054 0.000 1.014 40 S CA 1.181 59.411 58.200 0.050 0.000 0.965 40 S CB -0.531 62.735 63.200 0.110 0.000 0.785 40 S HN 0.859 nan 8.310 nan 0.000 0.495 41 A N 1.941 124.792 122.820 0.051 0.000 1.930 41 A HA 0.120 4.439 4.320 -0.000 0.000 0.217 41 A C 2.175 179.770 177.584 0.018 0.000 1.175 41 A CA 1.374 53.459 52.037 0.079 0.000 0.627 41 A CB -0.514 18.581 19.000 0.159 0.000 0.815 41 A HN 0.553 nan 8.150 nan 0.000 0.443 42 I N -0.842 119.686 120.570 -0.070 0.000 2.585 42 I HA 0.002 4.172 4.170 -0.000 0.000 0.254 42 I C 2.474 178.590 176.117 -0.001 0.000 1.129 42 I CA 1.286 62.562 61.300 -0.042 0.000 1.455 42 I CB -1.381 36.563 38.000 -0.093 0.000 1.111 42 I HN 0.312 nan 8.210 nan 0.000 0.433 43 A N 0.138 122.951 122.820 -0.010 0.000 2.251 43 A HA -0.035 4.285 4.320 -0.000 0.000 0.209 43 A C 0.616 178.206 177.584 0.011 0.000 1.187 43 A CA -0.128 51.907 52.037 -0.004 0.000 0.823 43 A CB -0.760 18.232 19.000 -0.014 0.000 0.846 43 A HN 0.317 nan 8.150 nan 0.000 0.486 44 D N -0.419 119.996 120.400 0.025 0.000 2.434 44 D HA 0.361 5.001 4.640 -0.000 0.000 0.252 44 D C 1.377 177.694 176.300 0.029 0.000 1.185 44 D CA 1.731 55.750 54.000 0.033 0.000 0.886 44 D CB 0.118 40.948 40.800 0.049 0.000 1.148 44 D HN 0.451 nan 8.370 nan 0.000 0.483 45 G N 1.877 110.691 108.800 0.023 0.000 2.179 45 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.260 45 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.260 45 G C 0.829 175.736 174.900 0.012 0.000 0.977 45 G CA 0.347 45.458 45.100 0.019 0.000 0.641 45 G HN 0.513 nan 8.290 nan 0.000 0.533 46 V N -1.388 118.531 119.914 0.009 0.000 3.058 46 V HA 0.539 4.658 4.120 -0.000 0.000 0.233 46 V C 1.015 177.106 176.094 -0.004 0.000 1.255 46 V CA 1.804 64.104 62.300 0.001 0.000 1.267 46 V CB 1.177 32.998 31.823 -0.003 0.000 1.049 46 V HN 0.686 nan 8.190 nan 0.000 0.486 47 T N -0.611 113.941 114.554 -0.003 0.000 2.749 47 T HA 0.439 4.789 4.350 -0.000 0.000 0.310 47 T C -1.901 172.798 174.700 -0.003 0.000 1.496 47 T CA -0.532 61.565 62.100 -0.006 0.000 1.006 47 T CB 1.878 70.738 68.868 -0.014 0.000 1.457 47 T HN 0.246 nan 8.240 nan 0.000 0.497 48 E N 1.110 121.307 120.200 -0.005 0.000 2.349 48 E HA 0.550 4.900 4.350 -0.000 0.000 0.265 48 E C -0.511 176.084 176.600 -0.008 0.000 1.064 48 E CA -0.274 56.125 56.400 -0.003 0.000 0.886 48 E CB 0.831 30.528 29.700 -0.005 0.000 1.036 48 E HN 0.437 nan 8.360 nan 0.000 0.413 49 T N 2.119 116.670 114.554 -0.004 0.000 2.779 49 T HA 0.384 4.734 4.350 -0.000 0.000 0.280 49 T C -0.459 174.230 174.700 -0.019 0.000 0.987 49 T CA -0.831 61.261 62.100 -0.013 0.000 0.966 49 T CB 0.716 69.582 68.868 -0.004 0.000 0.933 49 T HN 0.303 nan 8.240 nan 0.000 0.442 50 E N 1.426 121.606 120.200 -0.033 0.000 2.221 50 E HA 0.651 5.001 4.350 -0.000 0.000 0.268 50 E C -0.980 175.580 176.600 -0.067 0.000 0.933 50 E CA -0.987 55.388 56.400 -0.042 0.000 0.809 50 E CB 2.128 31.806 29.700 -0.037 0.000 1.190 50 E HN 0.234 nan 8.360 nan 0.000 0.406 51 V N 3.457 123.321 119.914 -0.084 0.000 2.495 51 V HA 0.149 4.268 4.120 -0.000 0.000 0.298 51 V C 0.947 176.975 176.094 -0.110 0.000 1.031 51 V CA -0.387 61.838 62.300 -0.124 0.000 0.871 51 V CB 1.469 33.181 31.823 -0.184 0.000 0.988 51 V HN 0.717 nan 8.190 nan 0.000 0.432 52 L N 3.311 124.474 121.223 -0.100 0.000 2.023 52 L HA 0.054 4.394 4.340 -0.000 0.000 0.205 52 L C 1.059 177.821 176.870 -0.181 0.000 1.073 52 L CA 1.066 55.865 54.840 -0.069 0.000 0.745 52 L CB -0.039 42.034 42.059 0.022 0.000 0.900 52 L HN 0.443 nan 8.230 nan 0.000 0.435 53 L N 2.007 123.045 121.223 -0.308 0.000 2.433 53 L HA 0.193 4.533 4.340 -0.000 0.000 0.275 53 L C -2.102 174.525 176.870 -0.404 0.000 1.128 53 L CA -1.419 53.068 54.840 -0.588 0.000 0.875 53 L CB 0.071 41.811 42.059 -0.532 0.000 1.171 53 L HN -0.171 nan 8.230 nan 0.000 0.463 54 P HA 0.085 nan 4.420 nan 0.000 0.272 54 P C -1.087 176.097 177.300 -0.194 0.000 1.230 54 P CA -0.391 62.586 63.100 -0.206 0.000 0.788 54 P CB 0.375 31.999 31.700 -0.127 0.000 0.949 55 D N 0.501 120.823 120.400 -0.131 0.000 2.488 55 D HA 0.227 4.867 4.640 -0.000 0.000 0.238 55 D C 1.627 177.868 176.300 -0.099 0.000 1.138 55 D CA 1.931 55.870 54.000 -0.102 0.000 0.873 55 D CB -0.003 40.762 40.800 -0.059 0.000 1.183 55 D HN 0.681 nan 8.370 nan 0.000 0.458 56 G N 1.017 109.758 108.800 -0.098 0.000 2.268 56 G HA2 -0.196 3.763 3.960 -0.000 0.000 0.240 56 G HA3 -0.196 3.763 3.960 -0.000 0.000 0.240 56 G C 0.506 175.317 174.900 -0.149 0.000 1.010 56 G CA 0.322 45.358 45.100 -0.107 0.000 0.618 56 G HN 0.874 nan 8.290 nan 0.000 0.516 57 A N -0.010 122.710 122.820 -0.166 0.000 2.304 57 A HA 0.803 5.123 4.320 -0.000 0.000 0.271 57 A C 0.606 178.085 177.584 -0.176 0.000 1.091 57 A CA 1.012 52.937 52.037 -0.185 0.000 0.812 57 A CB 1.111 19.945 19.000 -0.277 0.000 1.056 57 A HN 1.587 nan 8.150 nan 0.000 0.489 58 S N -0.463 115.168 115.700 -0.115 0.000 2.509 58 S HA 0.301 4.770 4.470 -0.000 0.000 0.297 58 S C 1.170 175.789 174.600 0.031 0.000 1.118 58 S CA -0.094 58.117 58.200 0.019 0.000 1.074 58 S CB 0.825 64.123 63.200 0.163 0.000 1.038 58 S HN 0.750 nan 8.310 nan 0.000 0.498 59 E N 3.608 123.828 120.200 0.034 0.000 2.331 59 E HA -0.204 4.146 4.350 -0.000 0.000 0.199 59 E C 0.379 177.002 176.600 0.038 0.000 1.008 59 E CA 1.456 57.868 56.400 0.020 0.000 0.843 59 E CB -0.418 29.246 29.700 -0.060 0.000 0.761 59 E HN 0.824 nan 8.360 nan 0.000 0.507 60 H N -0.226 119.012 119.070 0.281 0.000 2.575 60 H HA 0.192 4.748 4.556 -0.000 0.000 0.267 60 H C -0.088 175.380 175.328 0.233 0.000 0.966 60 H CA 0.593 56.796 56.048 0.258 0.000 1.165 60 H CB 0.655 30.538 29.762 0.201 0.000 1.433 60 H HN 0.163 nan 8.280 nan 0.000 0.544 61 D N 0.091 120.663 120.400 0.286 0.000 2.735 61 D HA 0.102 4.742 4.640 -0.000 0.000 0.291 61 D C -1.509 174.879 176.300 0.146 0.000 1.205 61 D CA -0.325 53.800 54.000 0.208 0.000 0.777 61 D CB -0.126 40.809 40.800 0.224 0.000 1.234 61 D HN 0.002 nan 8.370 nan 0.000 0.520 62 Y N 0.091 120.316 120.300 -0.126 0.000 2.544 62 Y HA 0.643 5.193 4.550 -0.000 0.000 0.342 62 Y C -1.313 174.380 175.900 -0.345 0.000 1.062 62 Y CA -0.794 57.082 58.100 -0.373 0.000 1.023 62 Y CB 2.182 40.164 38.460 -0.798 0.000 1.308 62 Y HN -0.001 nan 8.280 nan 0.000 0.457 63 S N 4.691 119.789 115.700 -1.003 0.000 2.557 63 S HA 0.555 5.025 4.470 -0.000 0.000 0.291 63 S C -1.109 172.918 174.600 -0.955 0.000 1.116 63 S CA -0.819 56.979 58.200 -0.671 0.000 0.992 63 S CB 1.221 64.207 63.200 -0.358 0.000 1.028 63 S HN 0.622 nan 8.310 nan 0.000 0.484 64 L N 2.918 123.894 121.223 -0.412 0.000 2.514 64 L HA 0.164 4.503 4.340 -0.000 0.000 0.280 64 L C 1.005 177.753 176.870 -0.203 0.000 1.223 64 L CA 0.077 54.799 54.840 -0.196 0.000 0.864 64 L CB 0.177 42.252 42.059 0.026 0.000 1.118 64 L HN 0.521 nan 8.230 nan 0.000 0.494 65 R N 3.561 123.991 120.500 -0.117 0.000 2.643 65 R HA 0.044 4.384 4.340 -0.000 0.000 0.270 65 R C -1.455 174.814 176.300 -0.051 0.000 1.061 65 R CA -1.305 54.749 56.100 -0.077 0.000 1.107 65 R CB 0.126 30.412 30.300 -0.024 0.000 0.999 65 R HN 0.393 nan 8.270 nan 0.000 0.460 66 P HA -0.195 nan 4.420 nan 0.000 0.218 66 P C 0.902 178.185 177.300 -0.028 0.000 1.146 66 P CA 1.350 64.428 63.100 -0.037 0.000 0.813 66 P CB 0.206 31.885 31.700 -0.035 0.000 0.778 67 S N -2.114 113.572 115.700 -0.024 0.000 2.527 67 S HA -0.053 4.417 4.470 -0.000 0.000 0.222 67 S C 1.546 176.136 174.600 -0.016 0.000 0.985 67 S CA 0.564 58.753 58.200 -0.019 0.000 0.921 67 S CB -0.831 62.359 63.200 -0.016 0.000 0.772 67 S HN 0.028 nan 8.310 nan 0.000 0.529 68 D N 1.911 122.304 120.400 -0.011 0.000 2.219 68 D HA -0.008 4.632 4.640 -0.000 0.000 0.205 68 D C 1.987 178.276 176.300 -0.019 0.000 0.970 68 D CA 0.699 54.698 54.000 -0.002 0.000 0.851 68 D CB -0.233 40.584 40.800 0.029 0.000 0.943 68 D HN 0.353 nan 8.370 nan 0.000 0.488 69 V N 1.113 121.012 119.914 -0.025 0.000 2.343 69 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 69 V C 2.277 178.347 176.094 -0.039 0.000 1.051 69 V CA 1.536 63.813 62.300 -0.038 0.000 1.036 69 V CB -0.412 31.390 31.823 -0.035 0.000 0.654 69 V HN 0.153 nan 8.190 nan 0.000 0.451 70 K N -0.080 120.301 120.400 -0.031 0.000 2.057 70 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 70 K C 2.433 179.014 176.600 -0.032 0.000 1.049 70 K CA 1.485 57.755 56.287 -0.029 0.000 0.931 70 K CB -0.289 32.197 32.500 -0.024 0.000 0.714 70 K HN 0.311 nan 8.250 nan 0.000 0.440 71 R N 0.742 121.224 120.500 -0.030 0.000 2.091 71 R HA -0.104 4.236 4.340 -0.000 0.000 0.238 71 R C 2.293 178.567 176.300 -0.043 0.000 1.136 71 R CA 1.345 57.426 56.100 -0.032 0.000 0.959 71 R CB -0.311 29.973 30.300 -0.026 0.000 0.856 71 R HN 0.169 nan 8.270 nan 0.000 0.437 72 L N 0.169 121.359 121.223 -0.054 0.000 2.072 72 L HA -0.174 4.166 4.340 -0.000 0.000 0.205 72 L C 2.643 179.471 176.870 -0.070 0.000 1.079 72 L CA 1.089 55.883 54.840 -0.077 0.000 0.752 72 L CB -0.427 41.569 42.059 -0.105 0.000 0.906 72 L HN 0.221 nan 8.230 nan 0.000 0.436 73 Q N 0.262 120.027 119.800 -0.058 0.000 2.084 73 Q HA -0.190 4.149 4.340 -0.000 0.000 0.202 73 Q C 1.599 177.574 176.000 -0.041 0.000 0.978 73 Q CA 1.617 57.391 55.803 -0.049 0.000 0.844 73 Q CB -0.319 28.395 28.738 -0.041 0.000 0.898 73 Q HN 0.666 nan 8.270 nan 0.000 0.426 74 N N 0.005 118.683 118.700 -0.037 0.000 2.412 74 N HA 0.129 4.869 4.740 -0.000 0.000 0.184 74 N C 0.059 175.549 175.510 -0.033 0.000 1.101 74 N CA -0.303 52.728 53.050 -0.031 0.000 0.881 74 N CB 0.316 38.787 38.487 -0.027 0.000 0.969 74 N HN 0.065 nan 8.380 nan 0.000 0.459 75 A N 0.929 123.725 122.820 -0.040 0.000 2.477 75 A HA 0.009 4.328 4.320 -0.000 0.000 0.246 75 A C 0.688 178.250 177.584 -0.037 0.000 1.078 75 A CA -0.146 51.867 52.037 -0.040 0.000 0.770 75 A CB 0.371 19.341 19.000 -0.051 0.000 1.011 75 A HN 0.119 nan 8.150 nan 0.000 0.494 76 D N -0.082 120.298 120.400 -0.033 0.000 2.144 76 D HA 0.000 4.640 4.640 -0.000 0.000 0.200 76 D C 0.114 176.394 176.300 -0.032 0.000 0.978 76 D CA 1.574 55.555 54.000 -0.031 0.000 0.833 76 D CB 0.011 40.793 40.800 -0.029 0.000 0.961 76 D HN 0.370 nan 8.370 nan 0.000 0.470 77 L N 0.024 121.226 121.223 -0.034 0.000 2.526 77 L HA 0.291 4.630 4.340 -0.000 0.000 0.263 77 L C -1.550 175.299 176.870 -0.035 0.000 0.943 77 L CA -0.635 54.187 54.840 -0.031 0.000 0.859 77 L CB 2.413 44.456 42.059 -0.027 0.000 1.313 77 L HN -0.358 nan 8.230 nan 0.000 0.406 78 V N 5.127 125.020 119.914 -0.035 0.000 2.398 78 V HA 0.645 4.765 4.120 -0.000 0.000 0.286 78 V C -0.522 175.589 176.094 0.029 0.000 1.026 78 V CA -0.608 61.664 62.300 -0.046 0.000 0.868 78 V CB 1.751 33.497 31.823 -0.129 0.000 0.982 78 V HN 0.522 nan 8.190 nan 0.000 0.443 79 V N 5.309 125.253 119.914 0.050 0.000 2.448 79 V HA 0.693 4.812 4.120 -0.000 0.000 0.295 79 V C -0.664 175.563 176.094 0.223 0.000 1.025 79 V CA -0.433 61.941 62.300 0.123 0.000 0.859 79 V CB 1.637 33.477 31.823 0.027 0.000 0.988 79 V HN 0.993 nan 8.190 nan 0.000 0.431 80 W N 3.526 124.776 121.300 -0.084 0.000 3.066 80 W HA 0.633 5.293 4.660 -0.000 0.000 0.330 80 W C -0.292 176.186 176.519 -0.068 0.000 1.253 80 W CA -0.967 56.320 57.345 -0.097 0.000 1.187 80 W CB 0.500 29.890 29.460 -0.116 0.000 1.434 80 W HN 0.243 nan 8.180 nan 0.000 0.572 81 V N 2.262 122.065 119.914 -0.186 0.000 2.229 81 V HA 0.359 4.479 4.120 -0.000 0.000 0.243 81 V C 1.218 176.849 176.094 -0.772 0.000 1.042 81 V CA 2.870 64.977 62.300 -0.323 0.000 1.000 81 V CB -1.163 30.611 31.823 -0.081 0.000 0.637 81 V HN 1.216 nan 8.190 nan 0.000 0.446 82 G N -1.734 106.395 108.800 -1.118 0.000 2.359 82 G HA2 0.133 4.093 3.960 -0.000 0.000 0.293 82 G HA3 0.133 4.093 3.960 -0.000 0.000 0.293 82 G C -2.665 171.710 174.900 -0.875 0.000 1.300 82 G CA 0.056 44.208 45.100 -1.580 0.000 0.888 82 G HN -0.003 nan 8.290 nan 0.000 0.541 83 P HA -0.071 nan 4.420 nan 0.000 0.217 83 P C 0.986 178.265 177.300 -0.035 0.000 1.148 83 P CA 1.489 64.563 63.100 -0.043 0.000 0.828 83 P CB 0.174 31.896 31.700 0.036 0.000 0.783 84 E N -2.141 118.012 120.200 -0.079 0.000 2.502 84 E HA -0.015 4.335 4.350 -0.000 0.000 0.194 84 E C 1.617 178.213 176.600 -0.005 0.000 1.062 84 E CA 0.271 56.664 56.400 -0.012 0.000 0.867 84 E CB -0.151 29.556 29.700 0.012 0.000 0.888 84 E HN 0.184 nan 8.360 nan 0.000 0.510 85 M N 0.145 119.707 119.600 -0.064 0.000 3.204 85 M HA 0.136 4.616 4.480 -0.000 0.000 0.189 85 M C -0.436 175.824 176.300 -0.067 0.000 1.723 85 M CA 0.962 56.234 55.300 -0.048 0.000 1.510 85 M CB 0.469 33.032 32.600 -0.062 0.000 0.954 85 M HN -0.319 nan 8.290 nan 0.000 0.583 86 E N 1.551 121.657 120.200 -0.158 0.000 2.346 86 E HA 0.393 4.743 4.350 -0.000 0.000 0.317 86 E C 0.979 177.324 176.600 -0.425 0.000 1.404 86 E CA 0.379 56.441 56.400 -0.563 0.000 1.534 86 E CB -0.490 28.854 29.700 -0.594 0.000 1.309 86 E HN 0.510 nan 8.360 nan 0.000 0.499 87 A N 1.517 124.243 122.820 -0.156 0.000 2.032 87 A HA -0.224 4.095 4.320 -0.000 0.000 0.221 87 A C 1.655 179.242 177.584 0.006 0.000 1.165 87 A CA 1.251 53.293 52.037 0.009 0.000 0.645 87 A CB -0.862 18.193 19.000 0.092 0.000 0.807 87 A HN 0.674 nan 8.150 nan 0.000 0.453 88 F N -2.820 117.206 119.950 0.127 0.000 2.641 88 F HA 0.178 4.704 4.527 -0.000 0.000 0.298 88 F C 1.629 177.451 175.800 0.037 0.000 1.146 88 F CA 0.976 59.023 58.000 0.079 0.000 1.464 88 F CB -0.455 38.605 39.000 0.100 0.000 1.101 88 F HN 0.112 nan 8.300 nan 0.000 0.585 89 M N -0.555 118.927 119.600 -0.196 0.000 2.292 89 M HA 0.058 4.537 4.480 -0.000 0.000 0.286 89 M C 2.098 178.187 176.300 -0.350 0.000 1.002 89 M CA 0.028 55.184 55.300 -0.241 0.000 1.029 89 M CB 0.033 32.359 32.600 -0.457 0.000 1.537 89 M HN 0.138 nan 8.290 nan 0.000 0.543 90 Q N 1.636 121.349 119.800 -0.146 0.000 2.077 90 Q HA -0.254 4.086 4.340 -0.000 0.000 0.206 90 Q C 1.754 177.707 176.000 -0.078 0.000 0.989 90 Q CA 1.920 57.714 55.803 -0.016 0.000 0.853 90 Q CB 0.002 28.836 28.738 0.159 0.000 0.907 90 Q HN 0.492 nan 8.270 nan 0.000 0.418 91 K N -0.217 120.150 120.400 -0.055 0.000 1.984 91 K HA -0.092 4.228 4.320 -0.000 0.000 0.209 91 K C -0.770 175.783 176.600 -0.079 0.000 1.046 91 K CA 1.350 57.612 56.287 -0.041 0.000 0.934 91 K CB -0.630 31.862 32.500 -0.014 0.000 0.717 91 K HN 0.162 nan 8.250 nan 0.000 0.438 92 P HA -0.145 nan 4.420 nan 0.000 0.216 92 P C 1.448 178.644 177.300 -0.172 0.000 1.150 92 P CA 1.174 64.202 63.100 -0.119 0.000 0.837 92 P CB -0.024 31.606 31.700 -0.116 0.000 0.786 93 V N 1.127 120.866 119.914 -0.293 0.000 2.515 93 V HA -0.175 3.945 4.120 -0.000 0.000 0.250 93 V C 2.805 178.786 176.094 -0.189 0.000 1.058 93 V CA 2.256 64.330 62.300 -0.376 0.000 1.064 93 V CB -1.602 29.689 31.823 -0.887 0.000 0.675 93 V HN 0.293 nan 8.190 nan 0.000 0.461 94 S N -0.163 115.471 115.700 -0.111 0.000 2.474 94 S HA -0.184 4.286 4.470 -0.000 0.000 0.235 94 S C 1.790 176.376 174.600 -0.025 0.000 0.997 94 S CA 1.068 59.257 58.200 -0.019 0.000 0.949 94 S CB -0.305 62.903 63.200 0.013 0.000 0.766 94 S HN 0.470 nan 8.310 nan 0.000 0.517 95 K N 0.703 121.073 120.400 -0.050 0.000 2.365 95 K HA 0.371 4.690 4.320 -0.000 0.000 0.197 95 K C 0.245 176.820 176.600 -0.041 0.000 1.042 95 K CA 0.132 56.395 56.287 -0.040 0.000 0.987 95 K CB -0.181 32.291 32.500 -0.046 0.000 0.779 95 K HN 0.461 nan 8.250 nan 0.000 0.484 96 L N 1.801 122.990 121.223 -0.056 0.000 2.334 96 L HA 0.317 4.657 4.340 -0.000 0.000 0.277 96 L C -2.150 174.704 176.870 -0.026 0.000 1.075 96 L CA -2.453 52.356 54.840 -0.050 0.000 0.804 96 L CB 0.579 42.591 42.059 -0.079 0.000 1.174 96 L HN -0.171 nan 8.230 nan 0.000 0.438 97 P HA -0.014 nan 4.420 nan 0.000 0.265 97 P C 0.843 178.145 177.300 0.003 0.000 1.193 97 P CA 0.106 63.202 63.100 -0.007 0.000 0.765 97 P CB 0.799 32.493 31.700 -0.010 0.000 0.823 98 G N 3.025 111.834 108.800 0.015 0.000 2.475 98 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.220 98 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.220 98 G C 1.496 176.407 174.900 0.018 0.000 1.125 98 G CA 0.849 45.965 45.100 0.027 0.000 0.755 98 G HN 0.581 nan 8.290 nan 0.000 0.565 99 A N 0.055 122.879 122.820 0.006 0.000 2.076 99 A HA -0.012 4.308 4.320 -0.000 0.000 0.220 99 A C 2.084 179.665 177.584 -0.005 0.000 1.160 99 A CA 1.703 53.739 52.037 -0.001 0.000 0.653 99 A CB -0.160 18.836 19.000 -0.006 0.000 0.801 99 A HN 0.389 nan 8.150 nan 0.000 0.455 100 K N -0.623 119.774 120.400 -0.005 0.000 2.455 100 K HA 0.125 4.445 4.320 -0.000 0.000 0.206 100 K C -0.185 176.410 176.600 -0.009 0.000 1.027 100 K CA 0.010 56.288 56.287 -0.014 0.000 1.113 100 K CB 0.287 32.773 32.500 -0.024 0.000 0.850 100 K HN 0.847 nan 8.250 nan 0.000 0.503 101 Q N -1.042 118.768 119.800 0.016 0.000 2.377 101 Q HA 0.388 4.727 4.340 -0.000 0.000 0.279 101 Q C -1.360 174.690 176.000 0.083 0.000 1.049 101 Q CA -0.950 54.884 55.803 0.052 0.000 0.825 101 Q CB 1.961 30.739 28.738 0.067 0.000 1.401 101 Q HN -0.182 nan 8.270 nan 0.000 0.404 102 V N 2.127 122.108 119.914 0.113 0.000 2.357 102 V HA 0.410 4.530 4.120 -0.000 0.000 0.284 102 V C -0.574 175.604 176.094 0.140 0.000 1.018 102 V CA -0.355 61.997 62.300 0.088 0.000 0.841 102 V CB 1.608 33.452 31.823 0.036 0.000 0.991 102 V HN 0.909 nan 8.190 nan 0.000 0.437 103 T N 6.591 121.175 114.554 0.049 0.000 2.929 103 T HA 0.426 4.776 4.350 -0.000 0.000 0.331 103 T C 1.383 175.956 174.700 -0.211 0.000 1.120 103 T CA -0.202 61.800 62.100 -0.165 0.000 0.973 103 T CB 0.713 69.517 68.868 -0.107 0.000 1.036 103 T HN 0.395 nan 8.240 nan 0.000 0.502 104 I N 2.010 122.438 120.570 -0.236 0.000 2.127 104 I HA -0.215 3.955 4.170 -0.000 0.000 0.241 104 I C 2.771 178.777 176.117 -0.184 0.000 1.075 104 I CA 1.345 62.546 61.300 -0.165 0.000 1.334 104 I CB -0.354 37.571 38.000 -0.124 0.000 1.040 104 I HN 0.646 nan 8.210 nan 0.000 0.405 105 A N -0.236 122.439 122.820 -0.243 0.000 2.076 105 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 105 A C 2.123 179.595 177.584 -0.186 0.000 1.160 105 A CA 1.527 53.434 52.037 -0.218 0.000 0.653 105 A CB -0.481 18.379 19.000 -0.235 0.000 0.801 105 A HN 0.582 nan 8.150 nan 0.000 0.455 106 Q N -0.849 118.845 119.800 -0.176 0.000 2.282 106 Q HA 0.321 4.661 4.340 -0.000 0.000 0.206 106 Q C -0.371 175.576 176.000 -0.089 0.000 0.878 106 Q CA -0.383 55.347 55.803 -0.121 0.000 0.944 106 Q CB 0.242 28.917 28.738 -0.105 0.000 1.100 106 Q HN 0.583 nan 8.270 nan 0.000 0.509 107 L N 1.493 122.660 121.223 -0.093 0.000 2.461 107 L HA -0.010 4.330 4.340 -0.000 0.000 0.272 107 L C 1.532 178.364 176.870 -0.064 0.000 1.197 107 L CA -0.314 54.487 54.840 -0.066 0.000 0.836 107 L CB 0.495 42.516 42.059 -0.063 0.000 1.105 107 L HN 0.087 nan 8.230 nan 0.000 0.477 108 E N 1.073 121.246 120.200 -0.045 0.000 2.110 108 E HA -0.176 4.173 4.350 -0.000 0.000 0.193 108 E C 1.153 177.727 176.600 -0.045 0.000 0.988 108 E CA 1.229 57.604 56.400 -0.041 0.000 0.804 108 E CB 0.033 29.717 29.700 -0.026 0.000 0.745 108 E HN 0.608 nan 8.360 nan 0.000 0.458 109 D N -0.191 120.185 120.400 -0.041 0.000 2.347 109 D HA -0.043 4.597 4.640 -0.000 0.000 0.215 109 D C 1.774 178.041 176.300 -0.055 0.000 0.976 109 D CA 0.231 54.208 54.000 -0.039 0.000 0.884 109 D CB 0.392 41.176 40.800 -0.026 0.000 0.915 109 D HN 0.028 nan 8.370 nan 0.000 0.526 110 V N 0.548 120.417 119.914 -0.076 0.000 2.672 110 V HA -0.074 4.046 4.120 -0.000 0.000 0.242 110 V C 2.221 178.234 176.094 -0.135 0.000 1.059 110 V CA 0.641 62.879 62.300 -0.104 0.000 1.081 110 V CB -0.046 31.703 31.823 -0.122 0.000 0.752 110 V HN 0.046 nan 8.190 nan 0.000 0.472 111 K N 0.927 121.242 120.400 -0.141 0.000 2.059 111 K HA -0.184 4.136 4.320 -0.000 0.000 0.212 111 K C -0.244 176.240 176.600 -0.195 0.000 1.050 111 K CA 2.081 58.252 56.287 -0.192 0.000 0.927 111 K CB -1.442 30.971 32.500 -0.146 0.000 0.714 111 K HN 0.463 nan 8.250 nan 0.000 0.447 112 P HA -0.108 nan 4.420 nan 0.000 0.226 112 P C 0.989 178.251 177.300 -0.064 0.000 1.153 112 P CA 1.153 64.206 63.100 -0.079 0.000 0.777 112 P CB -0.005 31.668 31.700 -0.045 0.000 0.794 113 L N -1.849 119.332 121.223 -0.069 0.000 2.567 113 L HA 0.081 4.421 4.340 -0.000 0.000 0.225 113 L C 0.781 177.685 176.870 0.057 0.000 1.119 113 L CA -0.425 54.410 54.840 -0.008 0.000 0.871 113 L CB -0.443 41.607 42.059 -0.015 0.000 1.036 113 L HN -0.066 nan 8.230 nan 0.000 0.459 114 L N 1.801 122.971 121.223 -0.089 0.000 2.490 114 L HA 0.063 4.403 4.340 -0.000 0.000 0.274 114 L C 0.180 177.100 176.870 0.083 0.000 1.201 114 L CA 1.060 55.834 54.840 -0.110 0.000 0.869 114 L CB 0.480 42.071 42.059 -0.779 0.000 1.123 114 L HN 0.146 nan 8.230 nan 0.000 0.484 115 M N 1.858 121.620 119.600 0.269 0.000 2.530 115 M HA 0.604 5.084 4.480 -0.000 0.000 0.307 115 M C -0.850 175.608 176.300 0.263 0.000 1.161 115 M CA -0.892 54.507 55.300 0.165 0.000 0.903 115 M CB 2.399 34.889 32.600 -0.183 0.000 1.711 115 M HN 0.295 nan 8.290 nan 0.000 0.451 116 K N 0.893 121.393 120.400 0.166 0.000 2.106 116 K HA 0.583 4.902 4.320 -0.000 0.000 0.246 116 K C 0.773 177.360 176.600 -0.021 0.000 0.987 116 K CA 0.394 56.698 56.287 0.028 0.000 0.904 116 K CB 1.466 33.910 32.500 -0.093 0.000 1.071 116 K HN 1.096 nan 8.250 nan 0.000 0.453 117 S N -0.493 115.192 115.700 -0.024 0.000 4.077 117 S HA -0.368 4.102 4.470 -0.000 0.000 0.529 117 S C 0.508 175.111 174.600 0.005 0.000 1.462 117 S CA 1.907 60.102 58.200 -0.009 0.000 3.796 117 S CB -1.831 61.358 63.200 -0.017 0.000 1.681 117 S HN 0.631 nan 8.310 nan 0.000 0.458 140 F N 0.722 120.691 119.950 0.031 0.000 2.443 140 F HA 0.277 4.803 4.527 -0.000 0.000 0.353 140 F C 1.576 177.420 175.800 0.074 0.000 1.101 140 F CA -0.437 57.592 58.000 0.048 0.000 1.226 140 F CB 0.445 39.479 39.000 0.056 0.000 1.140 140 F HN 0.238 nan 8.300 nan 0.000 0.557 141 N N 3.318 122.196 118.700 0.297 0.000 2.483 141 N HA 0.011 4.751 4.740 -0.000 0.000 0.264 141 N C 0.144 175.867 175.510 0.356 0.000 1.197 141 N CA 0.205 53.421 53.050 0.276 0.000 0.927 141 N CB 0.656 39.242 38.487 0.166 0.000 1.065 141 N HN 0.530 nan 8.380 nan 0.000 0.461 142 M N 2.715 122.446 119.600 0.218 0.000 2.484 142 M HA 0.049 4.529 4.480 -0.000 0.000 0.307 142 M C -0.418 175.774 176.300 -0.180 0.000 1.149 142 M CA -0.150 55.169 55.300 0.032 0.000 0.972 142 M CB -0.780 31.812 32.600 -0.013 0.000 1.400 142 M HN 0.400 nan 8.290 nan 0.000 0.508 143 H N 0.765 119.755 119.070 -0.133 0.000 2.970 143 H HA 0.225 4.780 4.556 -0.000 0.000 0.226 143 H C 1.344 176.192 175.328 -0.800 0.000 1.909 143 H CA 0.087 55.695 56.048 -0.732 0.000 1.388 143 H CB -0.306 29.095 29.762 -0.603 0.000 1.773 143 H HN 0.241 nan 8.280 nan 0.000 0.559 144 L N -0.335 120.553 121.223 -0.559 0.000 2.313 144 L HA -0.066 4.273 4.340 -0.000 0.000 0.214 144 L C 1.615 178.365 176.870 -0.201 0.000 1.119 144 L CA 0.471 55.008 54.840 -0.505 0.000 0.809 144 L CB -0.307 41.567 42.059 -0.308 0.000 0.933 144 L HN 0.698 nan 8.230 nan 0.000 0.449 145 W N -0.290 121.049 121.300 0.066 0.000 2.611 145 W HA 0.007 4.667 4.660 -0.000 0.000 0.251 145 W C 1.344 178.154 176.519 0.486 0.000 1.265 145 W CA 0.112 57.599 57.345 0.237 0.000 1.295 145 W CB -0.796 28.792 29.460 0.214 0.000 1.129 145 W HN -0.045 nan 8.180 nan 0.000 0.630 146 L N 1.447 122.718 121.223 0.080 0.000 2.611 146 L HA 0.155 4.495 4.340 -0.000 0.000 0.229 146 L C 1.037 178.141 176.870 0.389 0.000 1.137 146 L CA 0.100 55.128 54.840 0.313 0.000 0.901 146 L CB -0.330 41.824 42.059 0.158 0.000 1.098 146 L HN -0.017 nan 8.230 nan 0.000 0.456 147 S N 0.048 115.894 115.700 0.244 0.000 2.448 147 S HA 0.324 4.794 4.470 -0.000 0.000 0.320 147 S C -1.665 173.074 174.600 0.233 0.000 1.071 147 S CA -1.547 56.759 58.200 0.176 0.000 1.113 147 S CB 1.254 64.425 63.200 -0.048 0.000 0.972 147 S HN -0.108 nan 8.310 nan 0.000 0.465 148 P HA -0.122 nan 4.420 nan 0.000 0.216 148 P C 1.193 178.588 177.300 0.159 0.000 1.150 148 P CA 0.938 64.206 63.100 0.280 0.000 0.837 148 P CB 0.207 32.026 31.700 0.199 0.000 0.786 149 E N -0.456 119.788 120.200 0.074 0.000 2.072 149 E HA -0.146 4.203 4.350 -0.000 0.000 0.191 149 E C 1.916 178.536 176.600 0.033 0.000 0.985 149 E CA 0.900 57.324 56.400 0.040 0.000 0.801 149 E CB -0.449 29.255 29.700 0.006 0.000 0.750 149 E HN 0.146 nan 8.360 nan 0.000 0.452 150 I N 0.718 121.294 120.570 0.011 0.000 2.315 150 I HA -0.215 3.954 4.170 -0.000 0.000 0.248 150 I C 2.525 178.648 176.117 0.010 0.000 1.117 150 I CA 0.789 62.071 61.300 -0.030 0.000 1.404 150 I CB -0.305 37.618 38.000 -0.129 0.000 1.071 150 I HN 0.168 nan 8.210 nan 0.000 0.419 151 A N 0.930 123.791 122.820 0.069 0.000 1.940 151 A HA -0.232 4.087 4.320 -0.000 0.000 0.219 151 A C 2.407 180.060 177.584 0.115 0.000 1.176 151 A CA 1.562 53.622 52.037 0.037 0.000 0.631 151 A CB -0.578 18.419 19.000 -0.005 0.000 0.814 151 A HN 0.310 nan 8.150 nan 0.000 0.446 152 R N -0.775 119.827 120.500 0.171 0.000 2.080 152 R HA -0.125 4.214 4.340 -0.000 0.000 0.236 152 R C 2.539 178.888 176.300 0.082 0.000 1.137 152 R CA 1.356 57.568 56.100 0.186 0.000 0.943 152 R CB -0.491 29.883 30.300 0.124 0.000 0.846 152 R HN 0.523 nan 8.270 nan 0.000 0.431 153 A N 0.266 123.106 122.820 0.034 0.000 1.933 153 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 153 A C 2.172 179.746 177.584 -0.018 0.000 1.175 153 A CA 1.977 54.015 52.037 0.001 0.000 0.628 153 A CB -0.770 18.218 19.000 -0.018 0.000 0.814 153 A HN 0.320 nan 8.150 nan 0.000 0.444 154 T N 0.431 114.965 114.554 -0.033 0.000 2.708 154 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 154 T C 2.256 176.899 174.700 -0.095 0.000 1.037 154 T CA 1.740 63.802 62.100 -0.064 0.000 1.146 154 T CB -0.547 68.274 68.868 -0.080 0.000 0.865 154 T HN 0.619 nan 8.240 nan 0.000 0.435 155 A N 0.970 123.705 122.820 -0.142 0.000 1.908 155 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 155 A C 2.609 180.146 177.584 -0.078 0.000 1.181 155 A CA 1.609 53.505 52.037 -0.235 0.000 0.627 155 A CB -1.109 17.674 19.000 -0.362 0.000 0.818 155 A HN 0.361 nan 8.150 nan 0.000 0.445 156 V N -0.348 119.554 119.914 -0.020 0.000 2.358 156 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 156 V C 3.047 179.175 176.094 0.056 0.000 1.047 156 V CA 1.944 64.254 62.300 0.017 0.000 1.035 156 V CB -1.181 30.647 31.823 0.009 0.000 0.658 156 V HN 0.629 nan 8.190 nan 0.000 0.452 157 A N -0.181 122.650 122.820 0.017 0.000 1.898 157 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 157 A C 2.177 179.769 177.584 0.013 0.000 1.181 157 A CA 1.766 53.811 52.037 0.015 0.000 0.620 157 A CB -0.512 18.485 19.000 -0.006 0.000 0.819 157 A HN 0.496 nan 8.150 nan 0.000 0.442 158 I N -1.218 119.349 120.570 -0.006 0.000 2.179 158 I HA -0.297 3.872 4.170 -0.000 0.000 0.242 158 I C 2.515 178.632 176.117 0.001 0.000 1.088 158 I CA 1.934 63.222 61.300 -0.020 0.000 1.357 158 I CB -0.558 37.405 38.000 -0.061 0.000 1.051 158 I HN 0.633 nan 8.210 nan 0.000 0.409 159 H N 0.890 119.924 119.070 -0.061 0.000 2.289 159 H HA -0.170 4.386 4.556 -0.000 0.000 0.296 159 H C 2.213 177.527 175.328 -0.025 0.000 1.091 159 H CA 2.147 58.171 56.048 -0.040 0.000 1.274 159 H CB -0.586 29.156 29.762 -0.032 0.000 1.364 159 H HN 0.264 nan 8.280 nan 0.000 0.490 160 G N 0.676 109.511 108.800 0.059 0.000 2.476 160 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.218 160 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.218 160 G C 1.608 176.467 174.900 -0.068 0.000 1.164 160 G CA 0.977 46.080 45.100 0.005 0.000 0.768 160 G HN 0.279 nan 8.290 nan 0.000 0.560 161 K N 0.238 120.609 120.400 -0.049 0.000 2.097 161 K HA 0.144 4.464 4.320 -0.000 0.000 0.205 161 K C 2.497 179.050 176.600 -0.077 0.000 1.050 161 K CA 0.500 56.757 56.287 -0.049 0.000 0.938 161 K CB -0.651 31.832 32.500 -0.028 0.000 0.718 161 K HN 0.362 nan 8.250 nan 0.000 0.442 162 L N 0.314 121.472 121.223 -0.108 0.000 2.179 162 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 162 L C 2.283 179.063 176.870 -0.149 0.000 1.096 162 L CA 0.295 55.067 54.840 -0.113 0.000 0.779 162 L CB -0.261 41.735 42.059 -0.104 0.000 0.922 162 L HN -0.134 nan 8.230 nan 0.000 0.443 163 V N 0.147 119.914 119.914 -0.245 0.000 2.343 163 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 163 V C 2.365 178.387 176.094 -0.120 0.000 1.051 163 V CA 1.768 63.930 62.300 -0.229 0.000 1.036 163 V CB -0.316 31.297 31.823 -0.351 0.000 0.654 163 V HN 0.473 nan 8.190 nan 0.000 0.451 164 E N 0.030 120.171 120.200 -0.098 0.000 2.012 164 E HA -0.229 4.121 4.350 -0.000 0.000 0.197 164 E C 2.189 178.759 176.600 -0.050 0.000 1.007 164 E CA 1.540 57.905 56.400 -0.058 0.000 0.816 164 E CB -0.307 29.366 29.700 -0.044 0.000 0.762 164 E HN 0.479 nan 8.360 nan 0.000 0.451 165 L N -0.282 120.909 121.223 -0.053 0.000 2.191 165 L HA -0.099 4.241 4.340 -0.000 0.000 0.212 165 L C 1.417 178.263 176.870 -0.040 0.000 1.103 165 L CA 0.854 55.669 54.840 -0.042 0.000 0.769 165 L CB -0.063 41.972 42.059 -0.041 0.000 0.908 165 L HN 0.106 nan 8.230 nan 0.000 0.438 166 M N -1.268 118.302 119.600 -0.050 0.000 2.693 166 M HA 0.223 4.703 4.480 -0.000 0.000 0.224 166 M C -1.882 174.392 176.300 -0.043 0.000 1.149 166 M CA -1.292 53.983 55.300 -0.042 0.000 0.622 166 M CB 1.363 33.939 32.600 -0.040 0.000 1.443 166 M HN -0.247 nan 8.290 nan 0.000 0.431 167 P HA -0.214 nan 4.420 nan 0.000 0.216 167 P C 1.294 178.580 177.300 -0.022 0.000 1.154 167 P CA 1.419 64.501 63.100 -0.031 0.000 0.865 167 P CB 0.217 31.904 31.700 -0.022 0.000 0.789 168 Q N -0.895 118.895 119.800 -0.017 0.000 2.291 168 Q HA -0.060 4.280 4.340 -0.000 0.000 0.205 168 Q C 1.377 177.372 176.000 -0.008 0.000 0.970 168 Q CA 1.137 56.934 55.803 -0.010 0.000 0.876 168 Q CB -0.278 28.455 28.738 -0.008 0.000 0.935 168 Q HN 0.133 nan 8.270 nan 0.000 0.455 169 S N -0.415 115.276 115.700 -0.015 0.000 2.575 169 S HA 0.073 4.543 4.470 -0.000 0.000 0.215 169 S C 1.180 175.774 174.600 -0.011 0.000 0.966 169 S CA -0.262 57.931 58.200 -0.011 0.000 0.911 169 S CB 0.080 63.270 63.200 -0.016 0.000 0.780 169 S HN 0.340 nan 8.310 nan 0.000 0.514 170 R N 2.212 122.701 120.500 -0.017 0.000 2.133 170 R HA -0.235 4.105 4.340 -0.000 0.000 0.245 170 R C 2.215 178.535 176.300 0.033 0.000 1.137 170 R CA 1.923 58.016 56.100 -0.011 0.000 0.947 170 R CB -0.568 29.728 30.300 -0.006 0.000 0.865 170 R HN 0.406 nan 8.270 nan 0.000 0.437 171 A N 0.625 123.463 122.820 0.030 0.000 1.933 171 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 171 A C 2.074 179.687 177.584 0.049 0.000 1.175 171 A CA 1.845 53.907 52.037 0.041 0.000 0.628 171 A CB -0.408 18.609 19.000 0.028 0.000 0.814 171 A HN 0.357 nan 8.150 nan 0.000 0.444 172 K N -0.061 120.363 120.400 0.040 0.000 2.062 172 K HA 0.094 4.414 4.320 -0.000 0.000 0.205 172 K C 1.729 178.368 176.600 0.065 0.000 1.051 172 K CA 1.106 57.419 56.287 0.044 0.000 0.941 172 K CB -0.498 32.020 32.500 0.029 0.000 0.719 172 K HN 0.432 nan 8.250 nan 0.000 0.440 173 L N 0.791 122.056 121.223 0.069 0.000 2.046 173 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 173 L C 1.785 178.809 176.870 0.256 0.000 1.077 173 L CA 1.444 56.357 54.840 0.121 0.000 0.747 173 L CB -0.544 41.518 42.059 0.005 0.000 0.896 173 L HN 0.240 nan 8.230 nan 0.000 0.432 174 D N 0.246 120.794 120.400 0.247 0.000 2.117 174 D HA -0.171 4.469 4.640 -0.000 0.000 0.197 174 D C 2.250 178.599 176.300 0.082 0.000 0.987 174 D CA 1.561 55.671 54.000 0.183 0.000 0.829 174 D CB -0.138 40.743 40.800 0.135 0.000 0.961 174 D HN 0.325 nan 8.370 nan 0.000 0.460 175 A N 1.209 124.077 122.820 0.080 0.000 1.902 175 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 175 A C 2.015 179.643 177.584 0.074 0.000 1.181 175 A CA 1.504 53.578 52.037 0.063 0.000 0.623 175 A CB -0.494 18.539 19.000 0.054 0.000 0.818 175 A HN 0.109 nan 8.150 nan 0.000 0.443 176 N N -0.263 118.491 118.700 0.090 0.000 2.120 176 N HA -0.126 4.614 4.740 -0.000 0.000 0.188 176 N C 1.561 177.146 175.510 0.125 0.000 1.024 176 N CA 1.406 54.518 53.050 0.103 0.000 0.852 176 N CB -0.586 37.956 38.487 0.091 0.000 1.003 176 N HN 0.398 nan 8.380 nan 0.000 0.424 177 L N 1.591 122.870 121.223 0.094 0.000 2.046 177 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 177 L C 2.032 178.961 176.870 0.099 0.000 1.077 177 L CA 1.774 56.651 54.840 0.061 0.000 0.747 177 L CB -0.514 41.452 42.059 -0.155 0.000 0.896 177 L HN 0.022 nan 8.230 nan 0.000 0.432 178 K N -0.814 119.618 120.400 0.054 0.000 2.057 178 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 178 K C 1.773 178.417 176.600 0.073 0.000 1.049 178 K CA 1.633 57.949 56.287 0.049 0.000 0.931 178 K CB -0.077 32.441 32.500 0.030 0.000 0.714 178 K HN 0.346 nan 8.250 nan 0.000 0.440 179 D N -0.110 120.346 120.400 0.094 0.000 2.117 179 D HA -0.171 4.469 4.640 -0.000 0.000 0.197 179 D C 1.574 177.951 176.300 0.128 0.000 0.987 179 D CA 0.861 54.919 54.000 0.096 0.000 0.829 179 D CB -0.216 40.643 40.800 0.098 0.000 0.961 179 D HN 0.154 nan 8.370 nan 0.000 0.460 180 F N 1.812 121.789 119.950 0.044 0.000 2.102 180 F HA -0.172 4.354 4.527 -0.000 0.000 0.298 180 F C 2.170 178.009 175.800 0.066 0.000 1.105 180 F CA 1.534 59.572 58.000 0.063 0.000 1.239 180 F CB 0.002 39.035 39.000 0.055 0.000 0.991 180 F HN -0.103 nan 8.300 nan 0.000 0.474 181 E N 0.369 120.606 120.200 0.061 0.000 2.058 181 E HA -0.257 4.092 4.350 -0.000 0.000 0.194 181 E C 2.376 178.928 176.600 -0.080 0.000 0.997 181 E CA 1.168 57.546 56.400 -0.037 0.000 0.801 181 E CB -0.489 29.242 29.700 0.052 0.000 0.746 181 E HN 0.542 nan 8.360 nan 0.000 0.450 182 A N 1.105 123.907 122.820 -0.030 0.000 1.902 182 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 182 A C 2.066 179.621 177.584 -0.048 0.000 1.181 182 A CA 1.636 53.658 52.037 -0.025 0.000 0.623 182 A CB -0.503 18.498 19.000 0.002 0.000 0.818 182 A HN 0.185 nan 8.150 nan 0.000 0.443 183 Q N -1.190 118.570 119.800 -0.067 0.000 2.050 183 Q HA -0.138 4.201 4.340 -0.000 0.000 0.202 183 Q C 2.096 178.029 176.000 -0.112 0.000 0.980 183 Q CA 1.437 57.198 55.803 -0.070 0.000 0.840 183 Q CB -0.331 28.384 28.738 -0.039 0.000 0.898 183 Q HN 0.542 nan 8.270 nan 0.000 0.424 184 L N 0.681 121.761 121.223 -0.238 0.000 2.046 184 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 184 L C 2.141 178.971 176.870 -0.067 0.000 1.077 184 L CA 2.143 56.863 54.840 -0.199 0.000 0.747 184 L CB -0.952 40.871 42.059 -0.394 0.000 0.896 184 L HN 0.169 nan 8.230 nan 0.000 0.432 185 A N -1.805 120.976 122.820 -0.064 0.000 1.902 185 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 185 A C 2.540 180.119 177.584 -0.008 0.000 1.181 185 A CA 2.009 54.035 52.037 -0.020 0.000 0.623 185 A CB -1.133 17.855 19.000 -0.020 0.000 0.818 185 A HN 0.527 nan 8.150 nan 0.000 0.443 186 S N -1.058 114.630 115.700 -0.020 0.000 2.356 186 S HA -0.148 4.322 4.470 -0.000 0.000 0.223 186 S C 2.085 176.675 174.600 -0.015 0.000 1.032 186 S CA 2.250 60.441 58.200 -0.015 0.000 1.005 186 S CB -0.601 62.587 63.200 -0.019 0.000 0.867 186 S HN 0.623 nan 8.310 nan 0.000 0.449 187 T N 1.935 116.478 114.554 -0.018 0.000 2.746 187 T HA -0.050 4.300 4.350 -0.000 0.000 0.267 187 T C 1.696 176.390 174.700 -0.010 0.000 1.039 187 T CA 1.440 63.526 62.100 -0.023 0.000 1.142 187 T CB -0.397 68.458 68.868 -0.021 0.000 0.866 187 T HN 0.526 nan 8.240 nan 0.000 0.444 188 E N 0.551 120.788 120.200 0.061 0.000 2.058 188 E HA -0.139 4.210 4.350 -0.000 0.000 0.194 188 E C 2.453 179.126 176.600 0.121 0.000 0.997 188 E CA 1.577 58.081 56.400 0.174 0.000 0.801 188 E CB -0.223 29.581 29.700 0.173 0.000 0.746 188 E HN 0.433 nan 8.360 nan 0.000 0.450 189 T N 1.049 115.633 114.554 0.050 0.000 2.708 189 T HA -0.195 4.154 4.350 -0.000 0.000 0.266 189 T C 1.879 176.569 174.700 -0.018 0.000 1.037 189 T CA 1.293 63.406 62.100 0.022 0.000 1.146 189 T CB -0.222 68.651 68.868 0.007 0.000 0.865 189 T HN 0.189 nan 8.240 nan 0.000 0.435 190 Q N 0.229 120.004 119.800 -0.041 0.000 2.002 190 Q HA -0.086 4.254 4.340 -0.000 0.000 0.204 190 Q C 2.623 178.544 176.000 -0.131 0.000 0.988 190 Q CA 1.376 57.137 55.803 -0.070 0.000 0.843 190 Q CB -0.495 28.204 28.738 -0.066 0.000 0.908 190 Q HN 0.306 nan 8.270 nan 0.000 0.420 191 V N 0.485 120.266 119.914 -0.221 0.000 2.343 191 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 191 V C 2.204 177.997 176.094 -0.502 0.000 1.051 191 V CA 1.974 64.002 62.300 -0.452 0.000 1.036 191 V CB -1.248 30.115 31.823 -0.765 0.000 0.654 191 V HN 0.590 nan 8.190 nan 0.000 0.451 192 G N -0.105 108.525 108.800 -0.282 0.000 2.446 192 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.217 192 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.217 192 G C 1.397 176.272 174.900 -0.041 0.000 1.168 192 G CA 1.284 46.388 45.100 0.006 0.000 0.771 192 G HN 0.617 nan 8.290 nan 0.000 0.551 193 N N -0.160 118.508 118.700 -0.053 0.000 2.244 193 N HA -0.016 4.724 4.740 -0.000 0.000 0.183 193 N C 2.054 177.530 175.510 -0.057 0.000 1.016 193 N CA 0.921 53.945 53.050 -0.042 0.000 0.866 193 N CB -0.059 38.409 38.487 -0.033 0.000 0.980 193 N HN 0.445 nan 8.380 nan 0.000 0.430 194 E N 0.483 120.630 120.200 -0.089 0.000 2.158 194 E HA -0.006 4.343 4.350 -0.000 0.000 0.191 194 E C 1.455 178.007 176.600 -0.079 0.000 0.982 194 E CA 0.539 56.892 56.400 -0.079 0.000 0.823 194 E CB 0.225 29.873 29.700 -0.087 0.000 0.766 194 E HN 0.337 nan 8.360 nan 0.000 0.468 195 L N -0.285 120.865 121.223 -0.120 0.000 2.416 195 L HA 0.161 4.501 4.340 -0.000 0.000 0.216 195 L C 2.414 179.249 176.870 -0.058 0.000 1.098 195 L CA 0.371 55.146 54.840 -0.109 0.000 0.840 195 L CB -0.132 41.807 42.059 -0.201 0.000 0.981 195 L HN 0.130 nan 8.230 nan 0.000 0.462 196 A N 1.484 124.279 122.820 -0.041 0.000 1.892 196 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 196 A C -0.201 177.377 177.584 -0.009 0.000 1.188 196 A CA 1.771 53.797 52.037 -0.017 0.000 0.631 196 A CB -1.801 17.193 19.000 -0.011 0.000 0.822 196 A HN 0.272 nan 8.150 nan 0.000 0.447 197 P HA -0.036 nan 4.420 nan 0.000 0.231 197 P C 0.830 178.138 177.300 0.012 0.000 1.158 197 P CA 0.688 63.789 63.100 0.001 0.000 0.763 197 P CB -0.070 31.629 31.700 -0.001 0.000 0.805 198 L N -1.732 119.499 121.223 0.013 0.000 2.567 198 L HA 0.101 4.441 4.340 -0.000 0.000 0.225 198 L C 0.877 177.778 176.870 0.053 0.000 1.119 198 L CA -0.034 54.830 54.840 0.039 0.000 0.871 198 L CB -0.415 41.668 42.059 0.039 0.000 1.036 198 L HN -0.105 nan 8.230 nan 0.000 0.459 199 K N 0.978 121.395 120.400 0.029 0.000 2.524 199 K HA 0.132 4.452 4.320 -0.000 0.000 0.279 199 K C 1.200 177.818 176.600 0.030 0.000 0.993 199 K CA 0.855 57.157 56.287 0.026 0.000 1.030 199 K CB 0.291 32.795 32.500 0.006 0.000 0.891 199 K HN 0.251 nan 8.250 nan 0.000 0.488 200 G N 2.445 111.262 108.800 0.027 0.000 2.179 200 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.260 200 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.260 200 G C -0.201 174.724 174.900 0.042 0.000 0.977 200 G CA 0.017 45.128 45.100 0.020 0.000 0.641 200 G HN 0.549 nan 8.290 nan 0.000 0.533 201 K N 1.325 121.777 120.400 0.087 0.000 2.263 201 K HA 0.498 4.818 4.320 -0.000 0.000 0.282 201 K C 0.987 177.703 176.600 0.193 0.000 1.089 201 K CA 0.170 56.538 56.287 0.134 0.000 0.907 201 K CB 1.076 33.672 32.500 0.159 0.000 1.148 201 K HN 0.286 nan 8.250 nan 0.000 0.470 202 G N 2.497 111.362 108.800 0.108 0.000 2.503 202 G HA2 0.362 4.322 3.960 -0.000 0.000 0.257 202 G HA3 0.362 4.322 3.960 -0.000 0.000 0.257 202 G C -0.873 174.135 174.900 0.179 0.000 1.214 202 G CA -0.122 44.987 45.100 0.014 0.000 0.839 202 G HN 0.650 nan 8.290 nan 0.000 0.559 203 Y N -1.560 118.807 120.300 0.112 0.000 2.702 203 Y HA 0.669 5.218 4.550 -0.000 0.000 0.336 203 Y C -1.856 174.151 175.900 0.178 0.000 1.203 203 Y CA -2.081 56.157 58.100 0.229 0.000 1.072 203 Y CB 0.983 39.687 38.460 0.406 0.000 1.327 203 Y HN 0.407 nan 8.280 nan 0.000 0.456 204 F N 2.088 122.307 119.950 0.449 0.000 2.480 204 F HA 0.702 5.229 4.527 -0.000 0.000 0.329 204 F C 0.110 176.314 175.800 0.673 0.000 1.091 204 F CA -0.918 57.345 58.000 0.438 0.000 0.972 204 F CB 2.182 41.396 39.000 0.356 0.000 1.150 204 F HN 0.599 nan 8.300 nan 0.000 0.467 205 V N 1.016 121.373 119.914 0.738 0.000 2.850 205 V HA 0.419 4.539 4.120 -0.000 0.000 0.315 205 V C 0.471 176.968 176.094 0.671 0.000 1.064 205 V CA -0.612 62.052 62.300 0.607 0.000 0.979 205 V CB 1.539 33.590 31.823 0.380 0.000 1.039 205 V HN 0.880 nan 8.190 nan 0.000 0.452 206 F N 1.811 121.968 119.950 0.345 0.000 2.084 206 F HA 0.059 4.586 4.527 -0.000 0.000 0.296 206 F C 1.306 177.320 175.800 0.357 0.000 1.111 206 F CA 1.896 60.012 58.000 0.193 0.000 1.224 206 F CB 0.121 39.149 39.000 0.047 0.000 0.991 206 F HN 0.912 nan 8.300 nan 0.000 0.471 207 H N -1.111 118.047 119.070 0.146 0.000 2.834 207 H HA 0.213 4.769 4.556 -0.000 0.000 0.369 207 H C -1.185 174.142 175.328 -0.001 0.000 1.174 207 H CA -0.884 55.128 56.048 -0.059 0.000 1.165 207 H CB 0.877 30.500 29.762 -0.231 0.000 1.820 207 H HN -0.073 nan 8.280 nan 0.000 0.558 208 D N 1.344 121.549 120.400 -0.325 0.000 2.597 208 D HA 0.252 4.892 4.640 -0.000 0.000 0.228 208 D C 0.482 176.368 176.300 -0.690 0.000 1.120 208 D CA 0.383 54.085 54.000 -0.497 0.000 1.083 208 D CB -0.628 39.717 40.800 -0.758 0.000 1.116 208 D HN 0.599 nan 8.370 nan 0.000 0.487 209 A N 1.851 124.093 122.820 -0.963 0.000 2.324 209 A HA 0.087 4.407 4.320 -0.000 0.000 0.220 209 A C 0.615 177.620 177.584 -0.965 0.000 1.209 209 A CA -0.097 51.019 52.037 -1.534 0.000 0.918 209 A CB 0.019 17.963 19.000 -1.759 0.000 0.959 209 A HN 0.418 nan 8.150 nan 0.000 0.507 210 Y N -0.916 119.277 120.300 -0.178 0.000 2.481 210 Y HA 0.265 4.815 4.550 -0.000 0.000 0.247 210 Y C 2.270 178.239 175.900 0.115 0.000 1.151 210 Y CA -0.242 57.881 58.100 0.037 0.000 1.238 210 Y CB -0.216 38.336 38.460 0.153 0.000 1.179 210 Y HN 0.252 nan 8.280 nan 0.000 0.524 211 G N 0.275 109.127 108.800 0.086 0.000 2.469 211 G HA2 -0.329 3.630 3.960 -0.000 0.000 0.219 211 G HA3 -0.329 3.630 3.960 -0.000 0.000 0.219 211 G C 1.198 176.060 174.900 -0.063 0.000 1.150 211 G CA 1.323 46.408 45.100 -0.026 0.000 0.763 211 G HN 0.388 nan 8.290 nan 0.000 0.561 212 Y N -0.690 119.646 120.300 0.061 0.000 2.181 212 Y HA 0.010 4.559 4.550 -0.000 0.000 0.288 212 Y C 2.384 178.334 175.900 0.084 0.000 1.146 212 Y CA 1.182 59.310 58.100 0.045 0.000 1.164 212 Y CB -0.585 37.889 38.460 0.025 0.000 0.982 212 Y HN 0.238 nan 8.280 nan 0.000 0.515 213 F N 0.893 120.953 119.950 0.183 0.000 2.113 213 F HA -0.155 4.371 4.527 -0.000 0.000 0.297 213 F C 2.114 177.996 175.800 0.138 0.000 1.103 213 F CA 1.652 59.770 58.000 0.197 0.000 1.248 213 F CB -0.180 38.987 39.000 0.279 0.000 0.999 213 F HN -0.003 nan 8.300 nan 0.000 0.475 214 E N 0.109 120.475 120.200 0.277 0.000 2.110 214 E HA -0.259 4.091 4.350 -0.000 0.000 0.193 214 E C 2.096 178.679 176.600 -0.028 0.000 0.988 214 E CA 1.331 57.793 56.400 0.104 0.000 0.804 214 E CB -0.183 29.620 29.700 0.170 0.000 0.745 214 E HN 0.368 nan 8.360 nan 0.000 0.458 215 K N 1.027 121.398 120.400 -0.049 0.000 2.025 215 K HA -0.261 4.058 4.320 -0.000 0.000 0.207 215 K C 2.320 178.808 176.600 -0.187 0.000 1.049 215 K CA 1.601 57.827 56.287 -0.103 0.000 0.933 215 K CB 0.020 32.459 32.500 -0.102 0.000 0.714 215 K HN -0.068 nan 8.250 nan 0.000 0.438 216 Q N -0.364 119.250 119.800 -0.309 0.000 2.135 216 Q HA -0.142 4.198 4.340 -0.000 0.000 0.204 216 Q C 0.835 176.404 176.000 -0.719 0.000 0.981 216 Q CA 1.845 57.291 55.803 -0.596 0.000 0.856 216 Q CB -0.001 28.194 28.738 -0.906 0.000 0.902 216 Q HN 0.352 nan 8.270 nan 0.000 0.425 217 F N -1.384 118.399 119.950 -0.278 0.000 2.661 217 F HA 0.438 4.965 4.527 -0.000 0.000 0.306 217 F C 1.328 176.999 175.800 -0.214 0.000 1.094 217 F CA 0.143 57.959 58.000 -0.307 0.000 1.254 217 F CB 0.902 39.581 39.000 -0.535 0.000 1.040 217 F HN 0.189 nan 8.300 nan 0.000 0.562 218 G N 0.929 109.703 108.800 -0.044 0.000 2.143 218 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.249 218 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.249 218 G C 0.257 175.144 174.900 -0.022 0.000 0.981 218 G CA -0.164 44.915 45.100 -0.034 0.000 0.665 218 G HN 0.272 nan 8.290 nan 0.000 0.528 219 L N 1.064 122.273 121.223 -0.024 0.000 2.452 219 L HA 0.518 4.857 4.340 -0.000 0.000 0.267 219 L C 1.184 178.072 176.870 0.030 0.000 1.188 219 L CA 0.668 55.519 54.840 0.019 0.000 0.821 219 L CB 0.997 43.038 42.059 -0.031 0.000 1.102 219 L HN 0.357 nan 8.230 nan 0.000 0.470 220 T N -0.288 114.290 114.554 0.040 0.000 3.155 220 T HA 0.402 4.752 4.350 -0.000 0.000 0.384 220 T C -2.428 172.048 174.700 -0.374 0.000 1.351 220 T CA -1.827 60.211 62.100 -0.104 0.000 1.198 220 T CB 0.665 69.487 68.868 -0.076 0.000 1.106 220 T HN 0.252 nan 8.240 nan 0.000 0.564 221 P HA 0.268 nan 4.420 nan 0.000 0.275 221 P C 0.667 177.588 177.300 -0.631 0.000 1.228 221 P CA -0.650 61.865 63.100 -0.974 0.000 0.786 221 P CB 1.579 33.003 31.700 -0.459 0.000 0.927 222 L N 0.702 121.473 121.223 -0.754 0.000 2.209 222 L HA 0.269 4.609 4.340 -0.000 0.000 0.207 222 L C 1.450 177.778 176.870 -0.903 0.000 1.094 222 L CA 1.163 55.582 54.840 -0.702 0.000 0.790 222 L CB -0.430 41.239 42.059 -0.650 0.000 0.932 222 L HN 0.666 nan 8.230 nan 0.000 0.447 223 G N -1.670 106.440 108.800 -1.149 0.000 2.317 223 G HA2 0.209 4.168 3.960 -0.000 0.000 0.293 223 G HA3 0.209 4.168 3.960 -0.000 0.000 0.293 223 G C -1.752 172.911 174.900 -0.395 0.000 1.287 223 G CA -0.758 43.831 45.100 -0.852 0.000 0.850 223 G HN 0.127 nan 8.290 nan 0.000 0.515 224 H N -1.125 118.029 119.070 0.140 0.000 2.747 224 H HA 0.605 5.161 4.556 -0.000 0.000 0.371 224 H C 0.235 175.810 175.328 0.412 0.000 1.161 224 H CA -0.897 55.365 56.048 0.356 0.000 1.167 224 H CB 1.703 31.575 29.762 0.183 0.000 1.732 224 H HN 0.230 nan 8.280 nan 0.000 0.544 225 F N 1.567 121.691 119.950 0.290 0.000 2.102 225 F HA -0.109 4.418 4.527 -0.000 0.000 0.298 225 F C 1.557 177.343 175.800 -0.023 0.000 1.105 225 F CA 1.782 59.823 58.000 0.070 0.000 1.239 225 F CB 0.137 39.127 39.000 -0.017 0.000 0.991 225 F HN 0.675 nan 8.300 nan 0.000 0.474 226 T N -4.322 110.293 114.554 0.101 0.000 2.903 226 T HA 0.527 4.877 4.350 -0.000 0.000 0.299 226 T C 0.450 175.148 174.700 -0.004 0.000 1.093 226 T CA -0.680 61.394 62.100 -0.044 0.000 1.002 226 T CB 1.801 70.461 68.868 -0.346 0.000 1.127 226 T HN -0.228 nan 8.240 nan 0.000 0.488 227 V N 0.796 120.691 119.914 -0.032 0.000 2.300 227 V HA 0.154 4.274 4.120 -0.000 0.000 0.241 227 V C 1.222 177.222 176.094 -0.157 0.000 1.034 227 V CA 0.967 63.201 62.300 -0.111 0.000 1.021 227 V CB -0.592 31.199 31.823 -0.053 0.000 0.662 227 V HN 0.946 nan 8.190 nan 0.000 0.458 228 N N 1.510 120.095 118.700 -0.191 0.000 2.439 228 N HA 0.181 4.921 4.740 -0.000 0.000 0.249 228 N C -1.744 173.557 175.510 -0.348 0.000 1.003 228 N CA -2.208 50.653 53.050 -0.316 0.000 0.942 228 N CB 1.799 40.196 38.487 -0.150 0.000 1.115 228 N HN 0.100 nan 8.380 nan 0.000 0.505 229 P HA -0.109 nan 4.420 nan 0.000 0.226 229 P C 0.635 177.627 177.300 -0.513 0.000 1.153 229 P CA 0.930 63.580 63.100 -0.749 0.000 0.777 229 P CB 0.316 31.281 31.700 -1.224 0.000 0.794 230 E N -0.336 119.770 120.200 -0.157 0.000 2.481 230 E HA -0.051 4.299 4.350 -0.000 0.000 0.195 230 E C 0.408 177.041 176.600 0.056 0.000 1.047 230 E CA -0.028 56.429 56.400 0.096 0.000 0.867 230 E CB -0.291 29.539 29.700 0.217 0.000 0.858 230 E HN 0.201 nan 8.360 nan 0.000 0.513 231 I N 2.886 123.446 120.570 -0.017 0.000 2.312 231 I HA 0.076 4.246 4.170 -0.000 0.000 0.290 231 I C -0.151 175.970 176.117 0.006 0.000 1.008 231 I CA -0.933 60.372 61.300 0.009 0.000 1.226 231 I CB 1.322 39.326 38.000 0.007 0.000 1.371 231 I HN -0.111 nan 8.210 nan 0.000 0.468 232 Q N 7.894 127.726 119.800 0.054 0.000 2.349 232 Q HA 0.185 4.525 4.340 -0.000 0.000 0.287 232 Q C -2.091 173.947 176.000 0.063 0.000 1.044 232 Q CA -1.047 54.805 55.803 0.081 0.000 0.918 232 Q CB 0.114 28.908 28.738 0.093 0.000 1.242 232 Q HN 0.453 nan 8.270 nan 0.000 0.405 233 P HA 0.253 nan 4.420 nan 0.000 0.274 233 P C -0.407 176.937 177.300 0.073 0.000 1.231 233 P CA -0.075 63.067 63.100 0.071 0.000 0.790 233 P CB 0.676 32.432 31.700 0.093 0.000 0.951 234 G N 1.055 109.885 108.800 0.050 0.000 3.043 234 G HA2 0.072 4.031 3.960 -0.000 0.000 0.239 234 G HA3 0.072 4.031 3.960 -0.000 0.000 0.239 234 G C 0.809 175.726 174.900 0.029 0.000 1.042 234 G CA -0.072 45.048 45.100 0.033 0.000 1.189 234 G HN 0.589 nan 8.290 nan 0.000 0.578 235 A N 0.413 123.250 122.820 0.029 0.000 1.917 235 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 235 A C 2.344 179.948 177.584 0.034 0.000 1.182 235 A CA 2.344 54.398 52.037 0.029 0.000 0.633 235 A CB -0.253 18.757 19.000 0.016 0.000 0.819 235 A HN 0.638 nan 8.150 nan 0.000 0.448 236 Q N -0.847 118.967 119.800 0.023 0.000 2.077 236 Q HA -0.253 4.087 4.340 -0.000 0.000 0.206 236 Q C 2.348 178.365 176.000 0.028 0.000 0.989 236 Q CA 2.238 58.060 55.803 0.033 0.000 0.853 236 Q CB -0.267 28.481 28.738 0.016 0.000 0.907 236 Q HN 0.665 nan 8.270 nan 0.000 0.418 237 R N 0.137 120.632 120.500 -0.008 0.000 2.066 237 R HA -0.108 4.231 4.340 -0.000 0.000 0.232 237 R C 2.231 178.451 176.300 -0.133 0.000 1.131 237 R CA 0.875 56.937 56.100 -0.064 0.000 0.955 237 R CB -0.644 29.625 30.300 -0.053 0.000 0.851 237 R HN 0.137 nan 8.270 nan 0.000 0.432 238 L N 0.657 121.832 121.223 -0.081 0.000 2.042 238 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 238 L C 2.482 179.294 176.870 -0.098 0.000 1.076 238 L CA 2.223 57.002 54.840 -0.101 0.000 0.749 238 L CB -1.166 40.900 42.059 0.011 0.000 0.893 238 L HN 0.450 nan 8.230 nan 0.000 0.432 239 H N -0.652 118.355 119.070 -0.105 0.000 2.326 239 H HA -0.166 4.390 4.556 -0.000 0.000 0.301 239 H C 2.127 177.383 175.328 -0.121 0.000 1.081 239 H CA 1.749 57.742 56.048 -0.092 0.000 1.334 239 H CB 0.304 30.032 29.762 -0.058 0.000 1.385 239 H HN 0.455 nan 8.280 nan 0.000 0.504 240 E N 0.451 120.539 120.200 -0.188 0.000 2.070 240 E HA -0.163 4.187 4.350 -0.000 0.000 0.197 240 E C 2.527 178.934 176.600 -0.322 0.000 1.004 240 E CA 1.397 57.658 56.400 -0.231 0.000 0.805 240 E CB -0.020 29.613 29.700 -0.112 0.000 0.744 240 E HN 0.522 nan 8.360 nan 0.000 0.451 241 I N 0.428 120.740 120.570 -0.429 0.000 2.142 241 I HA -0.295 3.875 4.170 -0.000 0.000 0.240 241 I C 2.897 178.683 176.117 -0.552 0.000 1.078 241 I CA 1.227 62.086 61.300 -0.735 0.000 1.343 241 I CB -0.310 37.001 38.000 -1.149 0.000 1.046 241 I HN 0.091 nan 8.210 nan 0.000 0.405 242 R N 0.407 120.670 120.500 -0.395 0.000 2.081 242 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 242 R C 2.252 178.411 176.300 -0.235 0.000 1.131 242 R CA 2.073 58.017 56.100 -0.260 0.000 0.960 242 R CB -0.299 29.900 30.300 -0.168 0.000 0.856 242 R HN 0.300 nan 8.270 nan 0.000 0.436 243 T N 1.089 115.448 114.554 -0.325 0.000 2.652 243 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 243 T C 1.795 176.402 174.700 -0.155 0.000 1.039 243 T CA 1.578 63.517 62.100 -0.269 0.000 1.153 243 T CB -0.208 68.428 68.868 -0.387 0.000 0.863 243 T HN 0.419 nan 8.240 nan 0.000 0.428 244 Q N 0.110 119.821 119.800 -0.148 0.000 2.124 244 Q HA -0.059 4.281 4.340 -0.000 0.000 0.202 244 Q C 2.375 178.389 176.000 0.024 0.000 0.977 244 Q CA 0.964 56.749 55.803 -0.030 0.000 0.850 244 Q CB -0.382 28.391 28.738 0.058 0.000 0.901 244 Q HN 0.299 nan 8.270 nan 0.000 0.429 245 L N -0.132 121.070 121.223 -0.035 0.000 2.042 245 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 245 L C 2.134 179.011 176.870 0.012 0.000 1.076 245 L CA 1.470 56.319 54.840 0.016 0.000 0.749 245 L CB -0.349 41.673 42.059 -0.061 0.000 0.893 245 L HN 0.030 nan 8.230 nan 0.000 0.432 246 V N -1.485 118.413 119.914 -0.027 0.000 2.446 246 V HA -0.157 3.963 4.120 -0.000 0.000 0.244 246 V C 2.260 178.347 176.094 -0.011 0.000 1.039 246 V CA 1.331 63.621 62.300 -0.018 0.000 1.045 246 V CB -0.446 31.358 31.823 -0.031 0.000 0.681 246 V HN 0.414 nan 8.190 nan 0.000 0.459 247 E N -0.036 120.152 120.200 -0.020 0.000 2.204 247 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 247 E C 1.871 178.469 176.600 -0.003 0.000 0.989 247 E CA 0.758 57.149 56.400 -0.014 0.000 0.824 247 E CB 0.067 29.752 29.700 -0.025 0.000 0.756 247 E HN 0.523 nan 8.360 nan 0.000 0.477 248 Q N -0.033 119.773 119.800 0.009 0.000 2.282 248 Q HA 0.080 4.419 4.340 -0.000 0.000 0.206 248 Q C -0.229 175.784 176.000 0.022 0.000 0.878 248 Q CA 0.012 55.823 55.803 0.013 0.000 0.944 248 Q CB 0.789 29.537 28.738 0.017 0.000 1.100 248 Q HN -0.013 nan 8.270 nan 0.000 0.509 249 K N 0.778 121.193 120.400 0.025 0.000 3.419 249 K HA -0.164 4.156 4.320 -0.000 0.000 0.272 249 K C -0.299 176.331 176.600 0.050 0.000 0.973 249 K CA 0.793 57.098 56.287 0.031 0.000 0.749 249 K CB -1.977 30.536 32.500 0.021 0.000 1.403 249 K HN 0.386 nan 8.250 nan 0.000 0.456 250 A N 0.487 123.351 122.820 0.074 0.000 2.445 250 A HA 0.248 4.568 4.320 -0.000 0.000 0.242 250 A C 1.549 179.194 177.584 0.103 0.000 1.075 250 A CA 0.597 52.701 52.037 0.112 0.000 0.777 250 A CB 0.353 19.460 19.000 0.180 0.000 1.013 250 A HN 0.406 nan 8.150 nan 0.000 0.493 251 T N 0.361 114.992 114.554 0.128 0.000 2.939 251 T HA 0.082 4.431 4.350 -0.000 0.000 0.254 251 T C 0.403 175.139 174.700 0.060 0.000 1.041 251 T CA 1.001 63.159 62.100 0.096 0.000 1.142 251 T CB -0.192 68.748 68.868 0.119 0.000 0.874 251 T HN 0.703 nan 8.240 nan 0.000 0.452 252 c N 1.381 120.036 118.600 0.091 0.000 2.994 252 c HA 0.833 5.403 4.570 -0.000 0.000 0.304 252 c C -0.584 173.502 174.090 -0.006 0.000 1.273 252 c CA -1.252 55.018 56.329 -0.099 0.000 1.537 252 c CB 1.791 44.055 42.510 -0.410 0.000 2.001 252 c HN 0.407 nan 8.230 nan 0.000 0.471 253 V N -0.536 119.285 119.914 -0.156 0.000 2.823 253 V HA 0.795 4.915 4.120 -0.000 0.000 0.312 253 V C -1.268 174.664 176.094 -0.269 0.000 1.072 253 V CA -0.609 61.718 62.300 0.045 0.000 0.937 253 V CB 1.683 33.653 31.823 0.244 0.000 1.013 253 V HN 0.711 nan 8.190 nan 0.000 0.430 254 F N 2.001 122.044 119.950 0.154 0.000 2.477 254 F HA 0.848 5.375 4.527 -0.000 0.000 0.335 254 F C 0.733 176.531 175.800 -0.004 0.000 1.130 254 F CA -0.265 57.741 58.000 0.011 0.000 0.948 254 F CB 1.935 40.873 39.000 -0.104 0.000 1.154 254 F HN 0.933 nan 8.300 nan 0.000 0.439 255 A N 2.988 125.861 122.820 0.088 0.000 2.249 255 A HA 0.721 5.041 4.320 -0.000 0.000 0.281 255 A C -0.530 177.106 177.584 0.086 0.000 1.127 255 A CA -0.407 51.614 52.037 -0.028 0.000 0.833 255 A CB 0.555 19.492 19.000 -0.105 0.000 1.140 255 A HN 0.792 nan 8.150 nan 0.000 0.502 256 E N -0.432 119.801 120.200 0.054 0.000 2.314 256 E HA 0.341 4.691 4.350 -0.000 0.000 0.272 256 E C -2.157 174.512 176.600 0.115 0.000 0.884 256 E CA -1.727 54.788 56.400 0.193 0.000 0.753 256 E CB 2.227 32.193 29.700 0.443 0.000 1.213 256 E HN 0.401 nan 8.360 nan 0.000 0.432 257 P HA -0.124 nan 4.420 nan 0.000 0.226 257 P C 0.566 177.851 177.300 -0.025 0.000 1.153 257 P CA 0.953 64.073 63.100 0.033 0.000 0.777 257 P CB 0.439 32.163 31.700 0.039 0.000 0.794 258 Q N -1.282 118.500 119.800 -0.030 0.000 2.472 258 Q HA 0.146 4.486 4.340 -0.000 0.000 0.208 258 Q C -0.003 175.593 176.000 -0.675 0.000 0.958 258 Q CA 0.733 56.346 55.803 -0.316 0.000 0.932 258 Q CB -0.269 28.258 28.738 -0.352 0.000 1.007 258 Q HN 0.273 nan 8.270 nan 0.000 0.508 259 F N -0.605 119.326 119.950 -0.032 0.000 2.565 259 F HA 0.424 4.951 4.527 -0.000 0.000 0.313 259 F C -0.011 175.674 175.800 -0.192 0.000 1.091 259 F CA -1.338 56.600 58.000 -0.103 0.000 0.915 259 F CB 1.366 40.275 39.000 -0.153 0.000 1.208 259 F HN -0.375 nan 8.300 nan 0.000 0.453 260 R N 3.374 123.898 120.500 0.040 0.000 2.502 260 R HA 0.066 4.406 4.340 -0.000 0.000 0.292 260 R C -1.581 174.639 176.300 -0.132 0.000 0.998 260 R CA -0.731 55.350 56.100 -0.032 0.000 1.056 260 R CB 0.222 30.529 30.300 0.011 0.000 0.939 260 R HN 0.354 nan 8.270 nan 0.000 0.411 261 P HA -0.029 nan 4.420 nan 0.000 0.245 261 P C 0.608 177.833 177.300 -0.125 0.000 1.212 261 P CA 0.479 63.465 63.100 -0.190 0.000 0.774 261 P CB 0.353 31.978 31.700 -0.125 0.000 0.999 262 A N 1.463 124.244 122.820 -0.065 0.000 1.884 262 A HA -0.224 4.095 4.320 -0.000 0.000 0.219 262 A C 2.378 179.972 177.584 0.016 0.000 1.197 262 A CA 2.859 54.888 52.037 -0.013 0.000 0.637 262 A CB -1.752 17.255 19.000 0.011 0.000 0.827 262 A HN 0.192 nan 8.150 nan 0.000 0.450 263 V N -2.315 117.622 119.914 0.038 0.000 2.407 263 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 263 V C 2.201 178.394 176.094 0.165 0.000 1.055 263 V CA 2.187 64.568 62.300 0.135 0.000 1.049 263 V CB -1.440 30.528 31.823 0.243 0.000 0.662 263 V HN 0.236 nan 8.190 nan 0.000 0.455 264 V N 0.818 120.718 119.914 -0.023 0.000 2.270 264 V HA -0.230 3.889 4.120 -0.000 0.000 0.245 264 V C 2.763 178.894 176.094 0.060 0.000 1.043 264 V CA 2.430 64.689 62.300 -0.069 0.000 1.014 264 V CB -0.877 30.773 31.823 -0.287 0.000 0.645 264 V HN 0.583 nan 8.190 nan 0.000 0.447 265 E N 0.140 120.344 120.200 0.007 0.000 2.070 265 E HA -0.270 4.080 4.350 -0.000 0.000 0.197 265 E C 2.401 179.029 176.600 0.046 0.000 1.004 265 E CA 1.760 58.170 56.400 0.018 0.000 0.805 265 E CB -0.332 29.368 29.700 -0.001 0.000 0.744 265 E HN 0.521 nan 8.360 nan 0.000 0.451 266 S N 0.081 115.820 115.700 0.065 0.000 2.382 266 S HA -0.132 4.338 4.470 -0.000 0.000 0.228 266 S C 2.102 176.749 174.600 0.078 0.000 1.027 266 S CA 0.921 59.163 58.200 0.069 0.000 0.991 266 S CB -0.104 63.144 63.200 0.080 0.000 0.823 266 S HN 0.095 nan 8.310 nan 0.000 0.469 267 V N 1.759 121.749 119.914 0.127 0.000 2.358 267 V HA -0.076 4.044 4.120 -0.000 0.000 0.246 267 V C 2.776 178.906 176.094 0.059 0.000 1.047 267 V CA 1.749 64.110 62.300 0.102 0.000 1.035 267 V CB -1.081 30.863 31.823 0.201 0.000 0.658 267 V HN 0.615 nan 8.190 nan 0.000 0.452 268 A N -0.700 122.166 122.820 0.075 0.000 2.066 268 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 268 A C 1.621 179.219 177.584 0.023 0.000 1.157 268 A CA 0.279 52.341 52.037 0.043 0.000 0.670 268 A CB -0.357 18.665 19.000 0.037 0.000 0.804 268 A HN 0.450 nan 8.150 nan 0.000 0.453 269 R N -0.297 120.219 120.500 0.026 0.000 2.502 269 R HA 0.257 4.597 4.340 -0.000 0.000 0.292 269 R C 1.215 177.523 176.300 0.014 0.000 0.998 269 R CA 1.050 57.161 56.100 0.018 0.000 1.056 269 R CB -0.183 30.130 30.300 0.022 0.000 0.939 269 R HN 0.710 nan 8.270 nan 0.000 0.411 270 G N 2.385 111.191 108.800 0.010 0.000 2.217 270 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.246 270 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.246 270 G C 0.228 175.130 174.900 0.004 0.000 0.990 270 G CA 0.397 45.502 45.100 0.007 0.000 0.627 270 G HN 0.777 nan 8.290 nan 0.000 0.522 271 T N -1.546 113.010 114.554 0.004 0.000 2.910 271 T HA 0.660 5.010 4.350 -0.000 0.000 0.279 271 T C 1.380 176.082 174.700 0.004 0.000 0.989 271 T CA 0.815 62.916 62.100 0.002 0.000 0.968 271 T CB 1.613 70.481 68.868 0.001 0.000 1.135 271 T HN 1.096 nan 8.240 nan 0.000 0.562 272 S N -0.805 114.898 115.700 0.005 0.000 2.572 272 S HA 0.276 4.746 4.470 -0.000 0.000 0.228 272 S C 0.397 175.000 174.600 0.005 0.000 0.963 272 S CA -0.666 57.536 58.200 0.005 0.000 0.939 272 S CB -0.554 62.650 63.200 0.006 0.000 0.804 272 S HN 0.596 nan 8.310 nan 0.000 0.480 273 V N 3.239 123.158 119.914 0.008 0.000 2.637 273 V HA 0.205 4.325 4.120 -0.000 0.000 0.296 273 V C 0.854 176.939 176.094 -0.014 0.000 1.046 273 V CA -0.312 61.993 62.300 0.009 0.000 1.066 273 V CB 0.171 32.010 31.823 0.027 0.000 0.968 273 V HN 0.469 nan 8.190 nan 0.000 0.483 274 R N 4.184 124.663 120.500 -0.036 0.000 2.615 274 R HA 0.531 4.871 4.340 -0.000 0.000 0.270 274 R C -0.442 175.780 176.300 -0.129 0.000 1.081 274 R CA -0.388 55.670 56.100 -0.070 0.000 1.154 274 R CB 0.679 30.936 30.300 -0.072 0.000 1.063 274 R HN 0.595 nan 8.270 nan 0.000 0.519 275 M N 0.829 120.352 119.600 -0.129 0.000 2.294 275 M HA 0.382 4.862 4.480 -0.000 0.000 0.335 275 M C 0.149 176.329 176.300 -0.200 0.000 1.079 275 M CA -0.412 54.790 55.300 -0.164 0.000 0.982 275 M CB 2.320 34.869 32.600 -0.086 0.000 1.651 275 M HN 0.787 nan 8.290 nan 0.000 0.437 276 G N 1.231 109.842 108.800 -0.314 0.000 3.015 276 G HA2 0.850 4.810 3.960 -0.000 0.000 0.281 276 G HA3 0.850 4.810 3.960 -0.000 0.000 0.281 276 G C -1.463 173.472 174.900 0.058 0.000 1.386 276 G CA -0.418 44.583 45.100 -0.164 0.000 0.959 276 G HN 0.527 nan 8.290 nan 0.000 0.522 277 T N 0.272 114.949 114.554 0.206 0.000 2.952 277 T HA 0.566 4.916 4.350 -0.000 0.000 0.305 277 T C -0.754 173.988 174.700 0.069 0.000 1.064 277 T CA -0.257 61.934 62.100 0.151 0.000 1.008 277 T CB 1.426 70.331 68.868 0.062 0.000 1.078 277 T HN 0.394 nan 8.240 nan 0.000 0.459 278 L N 2.338 123.546 121.223 -0.024 0.000 2.346 278 L HA 0.624 4.963 4.340 -0.000 0.000 0.276 278 L C -0.635 176.286 176.870 0.084 0.000 1.006 278 L CA -0.957 53.769 54.840 -0.190 0.000 0.817 278 L CB 1.764 43.434 42.059 -0.648 0.000 1.272 278 L HN 0.527 nan 8.230 nan 0.000 0.421 279 D N 4.088 124.563 120.400 0.125 0.000 2.461 279 D HA 0.278 4.917 4.640 -0.000 0.000 0.240 279 D C -1.789 174.752 176.300 0.403 0.000 1.094 279 D CA -1.955 52.198 54.000 0.255 0.000 0.868 279 D CB 1.748 42.670 40.800 0.205 0.000 1.062 279 D HN 0.180 nan 8.370 nan 0.000 0.530 280 P HA 0.020 nan 4.420 nan 0.000 0.242 280 P C 0.950 178.652 177.300 0.670 0.000 1.197 280 P CA 0.355 63.791 63.100 0.561 0.000 0.765 280 P CB 0.480 32.359 31.700 0.297 0.000 0.936 281 L N -1.836 119.617 121.223 0.383 0.000 2.766 281 L HA 0.375 4.715 4.340 -0.000 0.000 0.242 281 L C 1.154 177.990 176.870 -0.058 0.000 1.136 281 L CA 0.229 55.097 54.840 0.047 0.000 0.933 281 L CB -0.526 41.519 42.059 -0.022 0.000 1.241 281 L HN -0.014 nan 8.230 nan 0.000 0.522 282 G N 1.539 110.481 108.800 0.237 0.000 2.366 282 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.299 282 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.299 282 G C 1.068 176.123 174.900 0.257 0.000 1.020 282 G CA 0.760 46.071 45.100 0.351 0.000 1.026 282 G HN 0.461 nan 8.290 nan 0.000 0.512 283 T N -1.611 113.029 114.554 0.143 0.000 2.788 283 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 283 T C 2.130 176.888 174.700 0.098 0.000 1.044 283 T CA 1.670 63.816 62.100 0.078 0.000 1.139 283 T CB -0.278 68.610 68.868 0.033 0.000 0.867 283 T HN 0.765 nan 8.240 nan 0.000 0.454 284 N N 1.247 120.011 118.700 0.107 0.000 2.521 284 N HA 0.049 4.789 4.740 -0.000 0.000 0.188 284 N C 0.360 175.918 175.510 0.080 0.000 1.146 284 N CA 0.063 53.160 53.050 0.078 0.000 0.893 284 N CB -0.318 38.206 38.487 0.061 0.000 0.975 284 N HN 0.476 nan 8.380 nan 0.000 0.451 285 I N 1.402 122.048 120.570 0.126 0.000 2.353 285 I HA 0.139 4.309 4.170 -0.000 0.000 0.293 285 I C 0.269 176.452 176.117 0.110 0.000 0.992 285 I CA -0.748 60.577 61.300 0.041 0.000 1.268 285 I CB 1.201 39.115 38.000 -0.145 0.000 1.387 285 I HN -0.251 nan 8.210 nan 0.000 0.478 286 K N 6.401 126.825 120.400 0.039 0.000 2.218 286 K HA 0.429 4.748 4.320 -0.000 0.000 0.276 286 K C -0.340 176.327 176.600 0.111 0.000 1.022 286 K CA -0.614 55.726 56.287 0.089 0.000 0.946 286 K CB 1.114 33.641 32.500 0.045 0.000 1.000 286 K HN 0.506 nan 8.250 nan 0.000 0.468 287 L N 1.267 122.616 121.223 0.210 0.000 2.514 287 L HA 0.150 4.490 4.340 -0.000 0.000 0.280 287 L C 1.030 177.972 176.870 0.121 0.000 1.223 287 L CA 0.651 55.633 54.840 0.236 0.000 0.864 287 L CB 0.173 42.333 42.059 0.167 0.000 1.118 287 L HN 0.850 nan 8.230 nan 0.000 0.494 288 G N 1.789 110.664 108.800 0.125 0.000 2.321 288 G HA2 0.028 3.988 3.960 -0.000 0.000 0.298 288 G HA3 0.028 3.988 3.960 -0.000 0.000 0.298 288 G C -0.196 174.764 174.900 0.100 0.000 1.385 288 G CA -0.354 44.795 45.100 0.083 0.000 0.856 288 G HN 0.543 nan 8.290 nan 0.000 0.584 289 K N -1.047 119.406 120.400 0.089 0.000 2.074 289 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 289 K C 2.146 178.838 176.600 0.153 0.000 1.048 289 K CA 2.545 58.901 56.287 0.116 0.000 0.926 289 K CB -0.223 32.332 32.500 0.091 0.000 0.713 289 K HN 0.641 nan 8.250 nan 0.000 0.444 290 T N -2.119 112.497 114.554 0.104 0.000 3.134 290 T HA 0.090 4.440 4.350 -0.000 0.000 0.260 290 T C 1.436 176.170 174.700 0.057 0.000 1.027 290 T CA 0.296 62.455 62.100 0.099 0.000 0.913 290 T CB 0.405 69.304 68.868 0.052 0.000 1.046 290 T HN 0.221 nan 8.240 nan 0.000 0.553 291 S N 0.402 116.115 115.700 0.021 0.000 2.382 291 S HA -0.174 4.296 4.470 -0.000 0.000 0.228 291 S C 1.710 176.171 174.600 -0.231 0.000 1.027 291 S CA 0.527 58.589 58.200 -0.231 0.000 0.991 291 S CB -1.032 61.960 63.200 -0.346 0.000 0.823 291 S HN 0.623 nan 8.310 nan 0.000 0.469 292 Y N 2.229 122.583 120.300 0.089 0.000 2.163 292 Y HA -0.092 4.458 4.550 -0.000 0.000 0.288 292 Y C 2.751 178.819 175.900 0.280 0.000 1.136 292 Y CA 1.644 59.954 58.100 0.351 0.000 1.147 292 Y CB -0.547 38.263 38.460 0.584 0.000 0.987 292 Y HN 0.283 nan 8.280 nan 0.000 0.509 293 S N 0.218 116.017 115.700 0.165 0.000 2.370 293 S HA -0.235 4.235 4.470 -0.000 0.000 0.226 293 S C 1.732 176.303 174.600 -0.047 0.000 1.033 293 S CA 1.723 59.931 58.200 0.014 0.000 1.011 293 S CB -0.329 62.886 63.200 0.027 0.000 0.852 293 S HN 0.557 nan 8.310 nan 0.000 0.457 294 E N 0.115 120.288 120.200 -0.045 0.000 2.085 294 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 294 E C 1.760 178.328 176.600 -0.054 0.000 0.994 294 E CA 1.281 57.640 56.400 -0.068 0.000 0.801 294 E CB -0.274 29.365 29.700 -0.102 0.000 0.743 294 E HN 0.620 nan 8.360 nan 0.000 0.453 295 F N 1.470 121.275 119.950 -0.243 0.000 2.069 295 F HA -0.253 4.274 4.527 -0.000 0.000 0.298 295 F C 1.968 177.703 175.800 -0.107 0.000 1.113 295 F CA 1.324 59.233 58.000 -0.153 0.000 1.214 295 F CB -0.050 38.922 39.000 -0.046 0.000 0.978 295 F HN -0.076 nan 8.300 nan 0.000 0.474 296 L N -0.389 120.560 121.223 -0.457 0.000 2.083 296 L HA -0.227 4.113 4.340 -0.000 0.000 0.209 296 L C 2.559 179.311 176.870 -0.197 0.000 1.083 296 L CA 1.334 55.940 54.840 -0.390 0.000 0.752 296 L CB -0.988 40.976 42.059 -0.159 0.000 0.899 296 L HN 0.152 nan 8.230 nan 0.000 0.433 297 S N -0.654 114.957 115.700 -0.148 0.000 2.368 297 S HA -0.263 4.207 4.470 -0.000 0.000 0.225 297 S C 1.924 176.467 174.600 -0.094 0.000 1.030 297 S CA 1.475 59.614 58.200 -0.103 0.000 0.999 297 S CB -0.189 62.964 63.200 -0.077 0.000 0.844 297 S HN 0.456 nan 8.310 nan 0.000 0.459 298 Q N 0.440 120.178 119.800 -0.102 0.000 2.046 298 Q HA -0.113 4.226 4.340 -0.000 0.000 0.200 298 Q C 2.223 178.153 176.000 -0.115 0.000 0.975 298 Q CA 1.216 56.976 55.803 -0.072 0.000 0.836 298 Q CB -0.268 28.461 28.738 -0.015 0.000 0.896 298 Q HN 0.411 nan 8.270 nan 0.000 0.428 299 L N 0.870 121.949 121.223 -0.241 0.000 2.042 299 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 299 L C 2.308 179.106 176.870 -0.120 0.000 1.076 299 L CA 2.253 56.898 54.840 -0.326 0.000 0.749 299 L CB -0.885 40.749 42.059 -0.708 0.000 0.893 299 L HN 0.317 nan 8.230 nan 0.000 0.432 300 A N -0.603 122.226 122.820 0.016 0.000 1.908 300 A HA -0.304 4.016 4.320 -0.000 0.000 0.218 300 A C 2.300 179.925 177.584 0.068 0.000 1.181 300 A CA 2.084 54.208 52.037 0.144 0.000 0.627 300 A CB -1.061 17.947 19.000 0.014 0.000 0.818 300 A HN 0.695 nan 8.150 nan 0.000 0.445 301 N N -0.639 118.061 118.700 -0.001 0.000 2.244 301 N HA -0.187 4.553 4.740 -0.000 0.000 0.183 301 N C 1.900 177.413 175.510 0.004 0.000 1.016 301 N CA 1.442 54.491 53.050 -0.001 0.000 0.866 301 N CB -0.160 38.316 38.487 -0.017 0.000 0.980 301 N HN 0.682 nan 8.380 nan 0.000 0.430 302 Q N -0.684 119.090 119.800 -0.042 0.000 2.084 302 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 302 Q C 1.660 177.614 176.000 -0.077 0.000 0.978 302 Q CA 1.564 57.316 55.803 -0.084 0.000 0.844 302 Q CB -0.166 28.454 28.738 -0.196 0.000 0.898 302 Q HN 0.529 nan 8.270 nan 0.000 0.426 303 Y N 0.115 120.310 120.300 -0.175 0.000 2.114 303 Y HA -0.255 4.295 4.550 -0.000 0.000 0.284 303 Y C 2.509 178.410 175.900 0.002 0.000 1.143 303 Y CA 1.030 59.010 58.100 -0.200 0.000 1.135 303 Y CB -0.283 38.022 38.460 -0.258 0.000 0.980 303 Y HN 0.154 nan 8.280 nan 0.000 0.499 304 A N -0.876 122.037 122.820 0.155 0.000 1.902 304 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 304 A C 2.397 180.030 177.584 0.082 0.000 1.181 304 A CA 1.903 53.995 52.037 0.093 0.000 0.623 304 A CB -1.300 17.726 19.000 0.044 0.000 0.818 304 A HN 0.431 nan 8.150 nan 0.000 0.443 305 S N -1.421 114.322 115.700 0.072 0.000 2.380 305 S HA -0.257 4.213 4.470 -0.000 0.000 0.229 305 S C 2.008 176.643 174.600 0.058 0.000 1.043 305 S CA 1.982 60.215 58.200 0.054 0.000 1.038 305 S CB -0.858 62.369 63.200 0.044 0.000 0.872 305 S HN 0.738 nan 8.310 nan 0.000 0.456 306 c N -0.017 118.643 118.600 0.100 0.000 2.541 306 c HA 0.417 4.987 4.570 -0.000 0.000 0.284 306 c C 2.449 176.572 174.090 0.055 0.000 1.341 306 c CA 0.103 56.457 56.329 0.042 0.000 1.732 306 c CB -1.405 41.074 42.510 -0.051 0.000 2.126 306 c HN 0.677 nan 8.230 nan 0.000 0.505 307 L N 0.843 122.147 121.223 0.135 0.000 2.240 307 L HA -0.018 4.322 4.340 -0.000 0.000 0.211 307 L C 2.605 179.527 176.870 0.087 0.000 1.106 307 L CA 1.173 56.093 54.840 0.133 0.000 0.793 307 L CB -0.614 41.557 42.059 0.186 0.000 0.927 307 L HN 0.385 nan 8.230 nan 0.000 0.446 308 K N 0.563 121.003 120.400 0.068 0.000 2.211 308 K HA -0.040 4.279 4.320 -0.000 0.000 0.203 308 K C 1.249 177.870 176.600 0.034 0.000 1.050 308 K CA 0.552 56.866 56.287 0.046 0.000 0.945 308 K CB -0.081 32.440 32.500 0.035 0.000 0.732 308 K HN 0.289 nan 8.250 nan 0.000 0.451 309 G N 0.000 108.818 108.800 0.031 0.000 5.446 309 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 309 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 309 G CA 0.000 45.113 45.100 0.022 0.000 0.502 309 G HN 0.000 nan 8.290 nan 0.000 0.925