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 1yjw_1_K DATA FIRST_RESID 1 DATA SEQUENCE MEALGADVTQ GLEKGSLITC ADNTGARELK VISVHGYSGT KNRLPKAGLG DATA SEQUENCE DKITVSVTKG TPEMRRQVLE AVVVRQRKPI RRPDGTRVKF EDNAAVIVDE DATA SEQUENCE NEDPRGTELK GPIAREVAQR FGSVASAATM IV 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 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 2 E N 1.137 121.297 120.200 -0.067 0.000 2.373 2 E HA 0.497 4.847 4.350 -0.000 0.000 0.267 2 E C -0.299 176.269 176.600 -0.054 0.000 1.032 2 E CA -0.157 56.205 56.400 -0.063 0.000 0.889 2 E CB 1.303 30.950 29.700 -0.088 0.000 0.984 2 E HN 0.580 nan 8.360 nan 0.000 0.425 3 A N 4.011 126.812 122.820 -0.032 0.000 2.565 3 A HA -0.069 4.251 4.320 -0.000 0.000 0.237 3 A C 0.949 178.517 177.584 -0.026 0.000 1.053 3 A CA 0.240 52.266 52.037 -0.019 0.000 0.755 3 A CB 0.203 19.196 19.000 -0.011 0.000 0.980 3 A HN 0.826 nan 8.150 nan 0.000 0.506 4 L N 2.085 123.301 121.223 -0.013 0.000 2.179 4 L HA 0.125 4.465 4.340 -0.000 0.000 0.208 4 L C 1.950 178.820 176.870 0.001 0.000 1.096 4 L CA 1.206 56.041 54.840 -0.008 0.000 0.779 4 L CB -0.260 41.806 42.059 0.013 0.000 0.922 4 L HN 1.211 nan 8.230 nan 0.000 0.443 5 G N -0.245 108.557 108.800 0.005 0.000 2.131 5 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.223 5 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.223 5 G C 0.064 174.974 174.900 0.016 0.000 0.990 5 G CA 0.047 45.151 45.100 0.007 0.000 0.671 5 G HN 0.655 nan 8.290 nan 0.000 0.521 6 A N -0.574 122.258 122.820 0.021 0.000 2.589 6 A HA 0.630 4.950 4.320 -0.000 0.000 0.296 6 A C -1.021 176.580 177.584 0.029 0.000 1.062 6 A CA -0.426 51.628 52.037 0.027 0.000 0.686 6 A CB 1.185 20.208 19.000 0.038 0.000 1.282 6 A HN 0.125 nan 8.150 nan 0.000 0.404 7 D N 1.360 121.777 120.400 0.028 0.000 2.312 7 D HA 0.441 5.081 4.640 -0.000 0.000 0.252 7 D C -0.525 175.795 176.300 0.034 0.000 1.150 7 D CA 0.428 54.445 54.000 0.028 0.000 0.870 7 D CB 1.691 42.505 40.800 0.024 0.000 1.153 7 D HN 0.242 nan 8.370 nan 0.000 0.457 8 V N 2.353 122.288 119.914 0.034 0.000 2.495 8 V HA 0.250 4.370 4.120 -0.000 0.000 0.298 8 V C 0.459 176.570 176.094 0.027 0.000 1.031 8 V CA -0.720 61.601 62.300 0.035 0.000 0.871 8 V CB 1.952 33.796 31.823 0.036 0.000 0.988 8 V HN 0.436 nan 8.190 nan 0.000 0.432 9 T N 4.275 118.845 114.554 0.027 0.000 2.910 9 T HA 0.247 4.597 4.350 -0.000 0.000 0.323 9 T C 0.039 174.746 174.700 0.011 0.000 1.091 9 T CA -0.306 61.806 62.100 0.019 0.000 0.960 9 T CB 0.274 69.155 68.868 0.021 0.000 1.024 9 T HN 0.713 nan 8.240 nan 0.000 0.509 10 Q N 1.688 121.486 119.800 -0.004 0.000 2.520 10 Q HA 0.130 4.470 4.340 -0.000 0.000 0.320 10 Q C 1.416 177.404 176.000 -0.019 0.000 1.104 10 Q CA 0.393 56.180 55.803 -0.026 0.000 1.062 10 Q CB 0.049 28.748 28.738 -0.066 0.000 1.005 10 Q HN 0.813 nan 8.270 nan 0.000 0.390 11 G N 2.984 111.776 108.800 -0.013 0.000 3.042 11 G HA2 0.210 4.170 3.960 -0.000 0.000 0.212 11 G HA3 0.210 4.170 3.960 -0.000 0.000 0.212 11 G C 0.029 174.918 174.900 -0.018 0.000 1.166 11 G CA -0.104 44.992 45.100 -0.006 0.000 0.767 11 G HN 0.403 nan 8.290 nan 0.000 0.546 12 L N -0.488 120.714 121.223 -0.036 0.000 2.304 12 L HA 0.697 5.037 4.340 -0.000 0.000 0.268 12 L C -0.326 176.511 176.870 -0.055 0.000 1.010 12 L CA -0.900 53.915 54.840 -0.042 0.000 0.813 12 L CB 2.083 44.113 42.059 -0.049 0.000 1.315 12 L HN -0.026 nan 8.230 nan 0.000 0.445 13 E N 0.119 120.291 120.200 -0.046 0.000 2.408 13 E HA 0.226 4.576 4.350 -0.000 0.000 0.275 13 E C -1.449 175.130 176.600 -0.035 0.000 0.935 13 E CA -1.026 55.347 56.400 -0.045 0.000 0.775 13 E CB 3.044 32.730 29.700 -0.025 0.000 1.277 13 E HN 0.345 nan 8.360 nan 0.000 0.455 14 K N 0.155 120.538 120.400 -0.028 0.000 2.511 14 K HA 0.053 4.373 4.320 -0.000 0.000 0.280 14 K C 0.714 177.309 176.600 -0.008 0.000 1.008 14 K CA 1.585 57.864 56.287 -0.013 0.000 1.050 14 K CB -0.055 32.448 32.500 0.006 0.000 0.889 14 K HN 0.747 nan 8.250 nan 0.000 0.484 15 G N 2.157 110.952 108.800 -0.009 0.000 2.194 15 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.236 15 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.236 15 G C -0.013 174.880 174.900 -0.011 0.000 0.987 15 G CA 0.168 45.263 45.100 -0.007 0.000 0.635 15 G HN 0.636 nan 8.290 nan 0.000 0.520 16 S N 0.330 116.021 115.700 -0.016 0.000 2.572 16 S HA 0.553 5.023 4.470 -0.000 0.000 0.279 16 S C 0.503 175.092 174.600 -0.018 0.000 1.341 16 S CA -0.037 58.153 58.200 -0.017 0.000 1.043 16 S CB 0.835 64.021 63.200 -0.022 0.000 0.887 16 S HN 0.407 nan 8.310 nan 0.000 0.516 17 L N 4.699 125.912 121.223 -0.016 0.000 2.262 17 L HA 0.555 4.895 4.340 -0.000 0.000 0.288 17 L C 0.026 176.884 176.870 -0.019 0.000 1.035 17 L CA -0.376 54.454 54.840 -0.016 0.000 0.820 17 L CB 0.296 42.348 42.059 -0.012 0.000 1.204 17 L HN 0.604 nan 8.230 nan 0.000 0.424 18 I N -1.081 119.474 120.570 -0.025 0.000 3.133 18 I HA 0.624 4.794 4.170 -0.000 0.000 0.311 18 I C -0.068 176.031 176.117 -0.031 0.000 1.072 18 I CA -0.736 60.546 61.300 -0.030 0.000 1.015 18 I CB 2.063 40.038 38.000 -0.041 0.000 1.233 18 I HN 0.224 nan 8.210 nan 0.000 0.473 19 T N 1.441 115.975 114.554 -0.034 0.000 2.856 19 T HA 0.157 4.507 4.350 -0.000 0.000 0.292 19 T C -0.397 174.277 174.700 -0.043 0.000 0.980 19 T CA -0.256 61.824 62.100 -0.033 0.000 1.091 19 T CB 0.871 69.722 68.868 -0.027 0.000 0.936 19 T HN 0.676 nan 8.240 nan 0.000 0.503 20 C N 4.437 123.715 119.300 -0.038 0.000 2.158 20 C HA 0.594 5.054 4.460 -0.000 0.000 0.350 20 C C 1.356 176.322 174.990 -0.041 0.000 1.064 20 C CA -0.986 58.006 59.018 -0.043 0.000 1.507 20 C CB -2.399 25.318 27.740 -0.037 0.000 1.934 20 C HN 0.963 nan 8.230 nan 0.000 0.479 21 A N 4.975 127.765 122.820 -0.049 0.000 3.004 21 A HA 0.387 4.707 4.320 -0.000 0.000 0.252 21 A C 0.293 177.854 177.584 -0.038 0.000 1.802 21 A CA 0.413 52.425 52.037 -0.043 0.000 1.424 21 A CB -0.698 18.269 19.000 -0.055 0.000 1.005 21 A HN 1.002 nan 8.150 nan 0.000 0.631 22 D N -1.898 118.483 120.400 -0.033 0.000 2.838 22 D HA 0.141 4.781 4.640 -0.000 0.000 0.334 22 D C -0.181 176.106 176.300 -0.022 0.000 1.315 22 D CA -0.327 53.657 54.000 -0.028 0.000 0.917 22 D CB 0.039 40.819 40.800 -0.035 0.000 1.435 22 D HN -0.003 nan 8.370 nan 0.000 0.517 23 N N -1.134 117.554 118.700 -0.020 0.000 2.275 23 N HA 0.027 4.767 4.740 -0.000 0.000 0.236 23 N C 0.691 176.191 175.510 -0.016 0.000 1.154 23 N CA 0.228 53.268 53.050 -0.016 0.000 0.866 23 N CB -0.048 38.432 38.487 -0.012 0.000 1.093 23 N HN 0.524 nan 8.380 nan 0.000 0.515 24 T N -3.729 110.813 114.554 -0.020 0.000 3.051 24 T HA 0.151 4.501 4.350 -0.000 0.000 0.269 24 T C 1.517 176.206 174.700 -0.017 0.000 1.127 24 T CA 1.138 63.226 62.100 -0.020 0.000 1.107 24 T CB -0.344 68.509 68.868 -0.026 0.000 0.898 24 T HN 0.428 nan 8.240 nan 0.000 0.517 25 G N 0.642 109.432 108.800 -0.016 0.000 2.201 25 G HA2 0.056 4.016 3.960 -0.000 0.000 0.212 25 G HA3 0.056 4.016 3.960 -0.000 0.000 0.212 25 G C 0.174 175.065 174.900 -0.015 0.000 0.994 25 G CA -0.228 44.864 45.100 -0.014 0.000 0.644 25 G HN 1.154 nan 8.290 nan 0.000 0.508 26 A N 0.034 122.843 122.820 -0.019 0.000 2.301 26 A HA 0.846 5.166 4.320 -0.000 0.000 0.298 26 A C 1.047 178.619 177.584 -0.020 0.000 1.185 26 A CA 0.299 52.324 52.037 -0.020 0.000 0.830 26 A CB 0.629 19.614 19.000 -0.025 0.000 1.112 26 A HN 0.366 nan 8.150 nan 0.000 0.508 27 R N 0.876 121.366 120.500 -0.018 0.000 2.119 27 R HA 0.160 4.500 4.340 -0.000 0.000 0.202 27 R C 0.287 176.576 176.300 -0.019 0.000 1.114 27 R CA 0.430 56.520 56.100 -0.017 0.000 1.089 27 R CB 0.227 30.519 30.300 -0.013 0.000 1.000 27 R HN 0.828 nan 8.270 nan 0.000 0.487 28 E N 1.408 121.597 120.200 -0.018 0.000 2.158 28 E HA 0.350 4.700 4.350 -0.000 0.000 0.271 28 E C -1.189 175.398 176.600 -0.021 0.000 0.911 28 E CA -0.334 56.055 56.400 -0.019 0.000 0.767 28 E CB 1.153 30.844 29.700 -0.014 0.000 1.120 28 E HN 0.026 nan 8.360 nan 0.000 0.405 29 L N 4.078 125.286 121.223 -0.026 0.000 2.334 29 L HA 0.495 4.835 4.340 -0.000 0.000 0.276 29 L C -0.206 176.648 176.870 -0.026 0.000 1.014 29 L CA -0.913 53.910 54.840 -0.029 0.000 0.815 29 L CB 1.779 43.815 42.059 -0.038 0.000 1.268 29 L HN 0.499 nan 8.230 nan 0.000 0.428 30 K N 2.508 122.894 120.400 -0.023 0.000 2.394 30 K HA 0.441 4.761 4.320 -0.000 0.000 0.260 30 K C -1.001 175.587 176.600 -0.021 0.000 0.967 30 K CA -0.605 55.670 56.287 -0.019 0.000 0.855 30 K CB 1.683 34.175 32.500 -0.014 0.000 1.101 30 K HN 0.349 nan 8.250 nan 0.000 0.433 31 V N 6.279 126.179 119.914 -0.023 0.000 2.763 31 V HA 0.023 4.143 4.120 -0.000 0.000 0.306 31 V C 1.236 177.322 176.094 -0.014 0.000 1.059 31 V CA 0.481 62.767 62.300 -0.024 0.000 1.138 31 V CB 0.824 32.628 31.823 -0.031 0.000 0.940 31 V HN 0.864 nan 8.190 nan 0.000 0.489 32 I N 1.200 121.765 120.570 -0.008 0.000 4.398 32 I HA 0.177 4.347 4.170 -0.000 0.000 0.310 32 I C 0.511 176.636 176.117 0.014 0.000 1.232 32 I CA 0.538 61.839 61.300 0.003 0.000 1.312 32 I CB 1.003 39.006 38.000 0.004 0.000 1.347 32 I HN 0.641 nan 8.210 nan 0.000 0.454 33 S N -0.086 115.624 115.700 0.017 0.000 2.547 33 S HA 0.469 4.939 4.470 -0.000 0.000 0.270 33 S C -0.858 173.766 174.600 0.039 0.000 1.150 33 S CA -0.482 57.741 58.200 0.039 0.000 0.850 33 S CB 2.947 66.180 63.200 0.054 0.000 1.118 33 S HN -0.179 nan 8.310 nan 0.000 0.461 34 V N 2.520 122.468 119.914 0.056 0.000 2.394 34 V HA 0.344 4.464 4.120 -0.000 0.000 0.282 34 V C 0.017 176.201 176.094 0.151 0.000 1.031 34 V CA -0.618 61.714 62.300 0.054 0.000 0.881 34 V CB 0.961 32.735 31.823 -0.082 0.000 0.982 34 V HN 0.943 nan 8.190 nan 0.000 0.451 35 H N 3.694 122.800 119.070 0.060 0.000 3.034 35 H HA 0.316 4.872 4.556 0.000 0.000 0.324 35 H C 1.313 176.708 175.328 0.112 0.000 1.015 35 H CA 1.460 57.555 56.048 0.077 0.000 1.429 35 H CB 0.515 30.318 29.762 0.068 0.000 1.429 35 H HN 1.050 nan 8.280 nan 0.000 0.585 36 G N 3.879 112.476 108.800 -0.338 0.000 2.321 36 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.287 36 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.287 36 G C -0.365 174.544 174.900 0.015 0.000 1.018 36 G CA 0.844 45.826 45.100 -0.197 0.000 0.855 36 G HN 0.755 nan 8.290 nan 0.000 0.507 37 Y N 0.832 121.096 120.300 -0.060 0.000 2.409 37 Y HA 0.629 5.179 4.550 0.000 0.000 0.339 37 Y C 0.106 175.991 175.900 -0.024 0.000 1.033 37 Y CA -0.885 57.202 58.100 -0.023 0.000 1.094 37 Y CB 2.079 40.540 38.460 0.001 0.000 1.210 37 Y HN 0.645 nan 8.280 nan 0.000 0.456 38 S N 3.851 119.044 115.700 -0.845 0.000 2.614 38 S HA 0.769 5.239 4.470 -0.000 0.000 0.288 38 S C -0.245 173.803 174.600 -0.919 0.000 1.137 38 S CA -0.216 57.613 58.200 -0.619 0.000 0.992 38 S CB 1.240 64.262 63.200 -0.297 0.000 1.026 38 S HN 1.093 nan 8.310 nan 0.000 0.486 39 G N 1.163 109.610 108.800 -0.589 0.000 2.975 39 G HA2 0.647 4.607 3.960 -0.000 0.000 0.159 39 G HA3 0.647 4.607 3.960 -0.000 0.000 0.159 39 G C -0.205 174.610 174.900 -0.140 0.000 1.525 39 G CA -0.066 44.852 45.100 -0.305 0.000 1.075 39 G HN 1.056 nan 8.290 nan 0.000 0.574 40 T N -1.345 113.185 114.554 -0.040 0.000 2.868 40 T HA 0.424 4.774 4.350 -0.000 0.000 0.306 40 T C -0.700 173.998 174.700 -0.003 0.000 1.224 40 T CA -0.643 61.442 62.100 -0.025 0.000 1.012 40 T CB 1.483 70.345 68.868 -0.009 0.000 1.221 40 T HN 0.540 nan 8.240 nan 0.000 0.499 41 K N 2.574 122.971 120.400 -0.005 0.000 2.530 41 K HA -0.058 4.262 4.320 -0.000 0.000 0.280 41 K C 0.451 177.058 176.600 0.011 0.000 1.004 41 K CA 0.803 57.091 56.287 0.002 0.000 1.071 41 K CB -0.008 32.492 32.500 -0.001 0.000 0.876 41 K HN 0.705 nan 8.250 nan 0.000 0.487 42 N N 0.891 119.599 118.700 0.014 0.000 2.955 42 N HA -0.230 4.510 4.740 -0.000 0.000 0.230 42 N C -0.400 175.127 175.510 0.028 0.000 0.891 42 N CA 1.196 54.257 53.050 0.018 0.000 1.002 42 N CB -0.825 37.670 38.487 0.014 0.000 1.063 42 N HN 0.725 nan 8.380 nan 0.000 0.601 43 R N 1.928 122.451 120.500 0.038 0.000 2.267 43 R HA 0.303 4.643 4.340 -0.000 0.000 0.319 43 R C 0.242 176.585 176.300 0.071 0.000 1.067 43 R CA -0.299 55.835 56.100 0.057 0.000 0.936 43 R CB 0.338 30.684 30.300 0.077 0.000 1.006 43 R HN 0.107 nan 8.270 nan 0.000 0.452 44 L N 7.491 128.748 121.223 0.057 0.000 2.418 44 L HA 0.266 4.606 4.340 -0.000 0.000 0.274 44 L C -1.628 175.283 176.870 0.067 0.000 1.135 44 L CA -1.976 52.895 54.840 0.050 0.000 0.870 44 L CB 0.436 42.510 42.059 0.026 0.000 1.154 44 L HN 0.502 nan 8.230 nan 0.000 0.462 45 P HA -0.007 nan 4.420 nan 0.000 0.260 45 P C -0.875 176.352 177.300 -0.123 0.000 1.185 45 P CA 0.053 63.218 63.100 0.107 0.000 0.763 45 P CB 0.263 32.075 31.700 0.187 0.000 0.776 46 K N 2.445 122.659 120.400 -0.310 0.000 2.118 46 K HA 0.782 5.102 4.320 -0.000 0.000 0.267 46 K C -0.675 175.690 176.600 -0.391 0.000 0.991 46 K CA -1.098 55.017 56.287 -0.286 0.000 0.916 46 K CB 1.481 33.872 32.500 -0.181 0.000 1.041 46 K HN 0.365 nan 8.250 nan 0.000 0.455 47 A N 1.572 124.265 122.820 -0.212 0.000 2.398 47 A HA 0.714 5.034 4.320 -0.000 0.000 0.301 47 A C -0.619 176.909 177.584 -0.093 0.000 1.041 47 A CA -0.461 51.478 52.037 -0.163 0.000 0.711 47 A CB 1.816 20.743 19.000 -0.122 0.000 1.240 47 A HN 0.886 nan 8.150 nan 0.000 0.420 48 G N 0.070 108.831 108.800 -0.066 0.000 3.042 48 G HA2 0.570 4.530 3.960 -0.000 0.000 0.278 48 G HA3 0.570 4.530 3.960 -0.000 0.000 0.278 48 G C -0.517 174.374 174.900 -0.015 0.000 1.371 48 G CA -0.963 44.117 45.100 -0.032 0.000 1.009 48 G HN 0.949 nan 8.290 nan 0.000 0.523 49 L N 0.368 121.589 121.223 -0.005 0.000 2.593 49 L HA 0.293 4.633 4.340 -0.000 0.000 0.287 49 L C 1.590 178.482 176.870 0.037 0.000 1.243 49 L CA 1.854 56.692 54.840 -0.003 0.000 0.890 49 L CB 0.471 42.538 42.059 0.012 0.000 1.134 49 L HN 1.388 nan 8.230 nan 0.000 0.502 50 G N 2.413 111.253 108.800 0.066 0.000 2.176 50 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.253 50 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.253 50 G C 0.067 175.113 174.900 0.243 0.000 0.979 50 G CA 0.146 45.352 45.100 0.177 0.000 0.641 50 G HN 0.673 nan 8.290 nan 0.000 0.530 51 D N 0.233 120.704 120.400 0.119 0.000 2.283 51 D HA 0.448 5.088 4.640 -0.000 0.000 0.248 51 D C 0.318 176.642 176.300 0.041 0.000 1.072 51 D CA -0.080 53.988 54.000 0.113 0.000 0.929 51 D CB 1.364 42.188 40.800 0.041 0.000 1.182 51 D HN 0.319 nan 8.370 nan 0.000 0.433 52 K N 2.144 122.583 120.400 0.065 0.000 2.263 52 K HA 0.410 4.730 4.320 -0.000 0.000 0.272 52 K C -0.450 176.144 176.600 -0.011 0.000 1.033 52 K CA -0.521 55.717 56.287 -0.083 0.000 0.884 52 K CB 0.365 32.791 32.500 -0.123 0.000 1.107 52 K HN 0.461 nan 8.250 nan 0.000 0.460 53 I N 0.254 120.790 120.570 -0.057 0.000 2.693 53 I HA 0.446 4.616 4.170 -0.000 0.000 0.303 53 I C -0.417 175.687 176.117 -0.022 0.000 1.025 53 I CA -0.806 60.483 61.300 -0.017 0.000 1.086 53 I CB 2.198 40.175 38.000 -0.037 0.000 1.268 53 I HN 0.301 nan 8.210 nan 0.000 0.440 54 T N 4.241 118.801 114.554 0.009 0.000 2.889 54 T HA 0.609 4.959 4.350 -0.000 0.000 0.291 54 T C -0.144 174.550 174.700 -0.011 0.000 0.995 54 T CA -0.232 61.870 62.100 0.004 0.000 1.092 54 T CB 1.473 70.357 68.868 0.027 0.000 0.954 54 T HN 0.467 nan 8.240 nan 0.000 0.506 55 V N 1.847 121.749 119.914 -0.019 0.000 3.147 55 V HA 0.697 4.817 4.120 -0.000 0.000 0.306 55 V C -0.461 175.621 176.094 -0.019 0.000 1.209 55 V CA -1.148 61.139 62.300 -0.023 0.000 1.023 55 V CB 2.532 34.334 31.823 -0.036 0.000 1.059 55 V HN 0.994 nan 8.190 nan 0.000 0.435 56 S N 0.670 116.360 115.700 -0.017 0.000 2.532 56 S HA 0.778 5.248 4.470 -0.000 0.000 0.301 56 S C -0.865 173.724 174.600 -0.017 0.000 1.083 56 S CA -0.737 57.454 58.200 -0.015 0.000 1.025 56 S CB 1.836 65.030 63.200 -0.010 0.000 1.056 56 S HN 0.573 nan 8.310 nan 0.000 0.494 57 V N 3.782 123.686 119.914 -0.016 0.000 2.389 57 V HA 0.195 4.315 4.120 -0.000 0.000 0.264 57 V C 1.169 177.255 176.094 -0.014 0.000 1.049 57 V CA -0.101 62.189 62.300 -0.017 0.000 0.932 57 V CB 0.137 31.950 31.823 -0.017 0.000 1.011 57 V HN 1.150 nan 8.190 nan 0.000 0.475 58 T N 3.989 118.535 114.554 -0.014 0.000 2.770 58 T HA 0.040 4.390 4.350 -0.000 0.000 0.258 58 T C 0.673 175.367 174.700 -0.010 0.000 1.039 58 T CA 1.019 63.112 62.100 -0.011 0.000 1.143 58 T CB 0.088 68.949 68.868 -0.012 0.000 0.866 58 T HN 0.527 nan 8.240 nan 0.000 0.428 59 K N 0.182 120.575 120.400 -0.012 0.000 2.328 59 K HA 0.624 4.944 4.320 -0.000 0.000 0.246 59 K C -0.177 176.416 176.600 -0.011 0.000 0.955 59 K CA -0.676 55.604 56.287 -0.010 0.000 0.817 59 K CB 2.476 34.970 32.500 -0.010 0.000 1.208 59 K HN 0.390 nan 8.250 nan 0.000 0.432 60 G N 0.059 108.853 108.800 -0.010 0.000 2.340 60 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.282 60 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.282 60 G C -0.750 174.144 174.900 -0.009 0.000 1.312 60 G CA -0.670 44.424 45.100 -0.010 0.000 0.942 60 G HN 0.641 nan 8.290 nan 0.000 0.495 61 T N -0.375 114.173 114.554 -0.009 0.000 2.939 61 T HA 0.371 4.721 4.350 -0.000 0.000 0.319 61 T C -1.000 173.696 174.700 -0.008 0.000 1.082 61 T CA 0.367 62.462 62.100 -0.008 0.000 1.133 61 T CB 1.236 70.099 68.868 -0.008 0.000 1.019 61 T HN 0.256 nan 8.240 nan 0.000 0.548 62 P HA -0.127 nan 4.420 nan 0.000 0.216 62 P C 1.734 179.030 177.300 -0.007 0.000 1.153 62 P CA 0.997 64.093 63.100 -0.006 0.000 0.858 62 P CB 0.075 31.772 31.700 -0.005 0.000 0.789 63 E N -1.126 119.070 120.200 -0.007 0.000 2.085 63 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 63 E C 1.864 178.459 176.600 -0.009 0.000 0.994 63 E CA 1.224 57.620 56.400 -0.007 0.000 0.801 63 E CB -0.583 29.113 29.700 -0.007 0.000 0.743 63 E HN 0.271 nan 8.360 nan 0.000 0.453 64 M N 0.128 119.722 119.600 -0.010 0.000 2.388 64 M HA 0.011 4.491 4.480 -0.000 0.000 0.265 64 M C 0.946 177.239 176.300 -0.012 0.000 1.088 64 M CA 0.433 55.726 55.300 -0.012 0.000 1.134 64 M CB -0.375 32.217 32.600 -0.014 0.000 1.384 64 M HN -0.114 nan 8.290 nan 0.000 0.447 65 R N 0.613 121.107 120.500 -0.010 0.000 2.679 65 R HA 0.068 4.408 4.340 -0.000 0.000 0.268 65 R C 0.658 176.953 176.300 -0.009 0.000 1.044 65 R CA 0.175 56.269 56.100 -0.010 0.000 1.105 65 R CB 0.457 30.752 30.300 -0.008 0.000 0.989 65 R HN 0.257 nan 8.270 nan 0.000 0.447 66 R N -0.349 120.146 120.500 -0.008 0.000 3.884 66 R HA -0.245 4.095 4.340 -0.000 0.000 0.464 66 R C -0.371 175.924 176.300 -0.008 0.000 0.963 66 R CA 1.264 57.360 56.100 -0.007 0.000 1.408 66 R CB -1.107 29.190 30.300 -0.006 0.000 2.054 66 R HN 0.706 nan 8.270 nan 0.000 0.522 67 Q N 0.778 120.572 119.800 -0.009 0.000 2.354 67 Q HA 0.361 4.701 4.340 -0.000 0.000 0.244 67 Q C -0.196 175.797 176.000 -0.011 0.000 0.969 67 Q CA -0.043 55.754 55.803 -0.010 0.000 0.885 67 Q CB 1.481 30.212 28.738 -0.012 0.000 1.241 67 Q HN -0.062 nan 8.270 nan 0.000 0.461 68 V N 4.433 124.341 119.914 -0.010 0.000 2.293 68 V HA 0.331 4.451 4.120 -0.000 0.000 0.275 68 V C -0.210 175.876 176.094 -0.013 0.000 1.021 68 V CA -0.247 62.048 62.300 -0.009 0.000 0.815 68 V CB 0.120 31.941 31.823 -0.004 0.000 1.025 68 V HN 0.537 nan 8.190 nan 0.000 0.448 69 L N 2.809 124.020 121.223 -0.020 0.000 2.286 69 L HA 0.702 5.042 4.340 -0.000 0.000 0.265 69 L C 0.032 176.880 176.870 -0.037 0.000 1.012 69 L CA -0.863 53.960 54.840 -0.028 0.000 0.818 69 L CB 2.058 44.097 42.059 -0.033 0.000 1.337 69 L HN 0.412 nan 8.230 nan 0.000 0.438 70 E N -0.162 120.007 120.200 -0.051 0.000 2.222 70 E HA 0.761 5.111 4.350 -0.000 0.000 0.272 70 E C -1.100 175.438 176.600 -0.104 0.000 0.982 70 E CA -0.480 55.877 56.400 -0.071 0.000 0.842 70 E CB 2.162 31.814 29.700 -0.081 0.000 1.144 70 E HN 0.655 nan 8.360 nan 0.000 0.397 71 A N 1.617 124.357 122.820 -0.133 0.000 2.588 71 A HA 0.636 4.956 4.320 -0.000 0.000 0.290 71 A C -1.590 175.845 177.584 -0.248 0.000 1.136 71 A CA -0.589 51.345 52.037 -0.171 0.000 0.681 71 A CB 1.456 20.381 19.000 -0.125 0.000 1.282 71 A HN 0.341 nan 8.150 nan 0.000 0.421 72 V N 0.384 120.119 119.914 -0.299 0.000 2.604 72 V HA 0.456 4.576 4.120 -0.000 0.000 0.305 72 V C -0.332 175.627 176.094 -0.225 0.000 1.043 72 V CA -0.651 61.415 62.300 -0.390 0.000 0.888 72 V CB 1.795 33.208 31.823 -0.684 0.000 0.995 72 V HN 0.692 nan 8.190 nan 0.000 0.429 73 V N 5.540 125.360 119.914 -0.158 0.000 2.427 73 V HA 0.124 4.244 4.120 -0.000 0.000 0.268 73 V C 0.859 176.883 176.094 -0.117 0.000 1.046 73 V CA 0.312 62.543 62.300 -0.116 0.000 0.970 73 V CB 1.217 32.993 31.823 -0.079 0.000 1.001 73 V HN 0.753 nan 8.190 nan 0.000 0.476 74 V N 5.486 125.304 119.914 -0.160 0.000 2.949 74 V HA 0.233 4.353 4.120 -0.000 0.000 0.245 74 V C 0.867 176.719 176.094 -0.403 0.000 1.086 74 V CA 0.925 63.102 62.300 -0.204 0.000 1.097 74 V CB -0.038 31.678 31.823 -0.179 0.000 0.762 74 V HN 0.796 nan 8.190 nan 0.000 0.470 75 R N 0.396 120.638 120.500 -0.430 0.000 2.651 75 R HA 0.622 4.962 4.340 -0.000 0.000 0.278 75 R C -1.220 174.908 176.300 -0.288 0.000 1.010 75 R CA -0.482 55.192 56.100 -0.710 0.000 0.896 75 R CB 2.136 31.964 30.300 -0.785 0.000 1.211 75 R HN 0.438 nan 8.270 nan 0.000 0.456 76 Q N 1.374 121.099 119.800 -0.125 0.000 2.379 76 Q HA 0.445 4.785 4.340 -0.000 0.000 0.278 76 Q C -0.247 175.844 176.000 0.151 0.000 1.068 76 Q CA -1.080 54.736 55.803 0.022 0.000 0.816 76 Q CB 2.369 31.116 28.738 0.014 0.000 1.387 76 Q HN 0.438 nan 8.270 nan 0.000 0.413 77 R N 0.489 121.051 120.500 0.103 0.000 2.115 77 R HA -0.001 4.339 4.340 -0.000 0.000 0.226 77 R C 0.226 176.578 176.300 0.086 0.000 1.100 77 R CA 0.722 56.886 56.100 0.107 0.000 0.980 77 R CB -0.065 30.273 30.300 0.063 0.000 0.875 77 R HN 0.436 nan 8.270 nan 0.000 0.445 78 K N 2.163 122.602 120.400 0.066 0.000 2.412 78 K HA 0.082 4.402 4.320 -0.000 0.000 0.281 78 K C -2.445 174.194 176.600 0.065 0.000 1.027 78 K CA -1.962 54.355 56.287 0.050 0.000 0.989 78 K CB 0.568 33.088 32.500 0.033 0.000 0.935 78 K HN -0.222 nan 8.250 nan 0.000 0.475 79 P HA 0.029 nan 4.420 nan 0.000 0.268 79 P C -0.711 176.619 177.300 0.050 0.000 1.208 79 P CA 0.095 63.220 63.100 0.042 0.000 0.777 79 P CB 0.320 32.032 31.700 0.019 0.000 0.875 80 I N -1.426 119.178 120.570 0.056 0.000 2.785 80 I HA 0.664 4.834 4.170 -0.000 0.000 0.302 80 I C -0.673 175.467 176.117 0.038 0.000 1.069 80 I CA -1.491 59.843 61.300 0.056 0.000 1.045 80 I CB 2.843 40.895 38.000 0.086 0.000 1.236 80 I HN 0.113 nan 8.210 nan 0.000 0.429 81 R N 4.491 125.010 120.500 0.031 0.000 2.338 81 R HA 0.558 4.898 4.340 -0.000 0.000 0.317 81 R C -0.815 175.499 176.300 0.022 0.000 0.968 81 R CA -0.631 55.482 56.100 0.021 0.000 0.849 81 R CB 1.335 31.645 30.300 0.017 0.000 1.128 81 R HN 0.775 nan 8.270 nan 0.000 0.448 82 R N 4.171 124.681 120.500 0.017 0.000 2.573 82 R HA 0.236 4.576 4.340 -0.000 0.000 0.272 82 R C -1.742 174.565 176.300 0.011 0.000 1.009 82 R CA -2.015 54.095 56.100 0.017 0.000 1.059 82 R CB 1.007 31.316 30.300 0.015 0.000 1.112 82 R HN 0.489 nan 8.270 nan 0.000 0.517 83 P HA -0.288 nan 4.420 nan 0.000 0.222 83 P C 0.441 177.745 177.300 0.005 0.000 1.154 83 P CA 1.657 64.761 63.100 0.008 0.000 0.874 83 P CB 0.067 31.772 31.700 0.007 0.000 0.787 84 D N -2.605 117.798 120.400 0.004 0.000 2.363 84 D HA -0.008 4.632 4.640 -0.000 0.000 0.226 84 D C 1.457 177.758 176.300 0.001 0.000 1.020 84 D CA 1.051 55.052 54.000 0.002 0.000 0.892 84 D CB -0.474 40.327 40.800 0.000 0.000 0.900 84 D HN 0.302 nan 8.370 nan 0.000 0.531 85 G N 0.173 108.975 108.800 0.003 0.000 2.268 85 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.240 85 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.240 85 G C 0.556 175.456 174.900 0.000 0.000 1.010 85 G CA 0.308 45.409 45.100 0.002 0.000 0.618 85 G HN 0.453 nan 8.290 nan 0.000 0.516 86 T N 3.404 117.956 114.554 -0.003 0.000 2.932 86 T HA 0.480 4.830 4.350 -0.000 0.000 0.312 86 T C 0.669 175.364 174.700 -0.008 0.000 1.071 86 T CA 0.051 62.147 62.100 -0.008 0.000 1.128 86 T CB 0.768 69.628 68.868 -0.013 0.000 0.984 86 T HN 0.330 nan 8.240 nan 0.000 0.549 87 R N 1.602 122.094 120.500 -0.013 0.000 2.486 87 R HA 0.651 4.991 4.340 -0.000 0.000 0.286 87 R C -0.877 175.403 176.300 -0.033 0.000 0.999 87 R CA -0.655 55.438 56.100 -0.012 0.000 0.993 87 R CB 1.181 31.476 30.300 -0.009 0.000 1.084 87 R HN 0.369 nan 8.270 nan 0.000 0.487 88 V N 2.795 122.689 119.914 -0.032 0.000 2.638 88 V HA 0.445 4.565 4.120 -0.000 0.000 0.306 88 V C -0.380 175.659 176.094 -0.091 0.000 1.052 88 V CA -0.877 61.366 62.300 -0.096 0.000 0.885 88 V CB 2.084 33.854 31.823 -0.089 0.000 0.999 88 V HN 0.751 nan 8.190 nan 0.000 0.424 89 K N 3.230 123.513 120.400 -0.195 0.000 2.469 89 K HA 0.780 5.100 4.320 -0.000 0.000 0.254 89 K C -1.664 174.773 176.600 -0.271 0.000 0.939 89 K CA -0.715 55.516 56.287 -0.093 0.000 0.812 89 K CB 2.349 34.837 32.500 -0.021 0.000 1.301 89 K HN 0.277 nan 8.250 nan 0.000 0.433 90 F N 0.746 120.697 119.950 0.001 0.000 2.457 90 F HA 0.245 4.772 4.527 -0.000 0.000 0.330 90 F C 1.847 177.646 175.800 -0.001 0.000 1.069 90 F CA -0.843 57.157 58.000 0.000 0.000 1.009 90 F CB 1.129 40.129 39.000 0.000 0.000 1.276 90 F HN 0.769 nan 8.300 nan 0.000 0.492 91 E N 0.430 120.746 120.200 0.193 0.000 2.274 91 E HA -0.116 4.234 4.350 -0.000 0.000 0.194 91 E C -0.395 176.263 176.600 0.097 0.000 0.996 91 E CA 1.082 57.544 56.400 0.103 0.000 0.840 91 E CB -0.138 29.610 29.700 0.079 0.000 0.772 91 E HN 0.783 nan 8.360 nan 0.000 0.491 92 D N -1.294 119.182 120.400 0.126 0.000 2.921 92 D HA 0.146 4.786 4.640 -0.000 0.000 0.329 92 D C -0.766 175.559 176.300 0.041 0.000 1.293 92 D CA -0.731 53.308 54.000 0.066 0.000 0.964 92 D CB -0.114 40.707 40.800 0.036 0.000 1.435 92 D HN -0.176 nan 8.370 nan 0.000 0.548 93 N N -0.449 118.250 118.700 -0.001 0.000 2.443 93 N HA 0.646 5.386 4.740 -0.000 0.000 0.269 93 N C -1.006 174.469 175.510 -0.058 0.000 0.985 93 N CA -0.414 52.614 53.050 -0.036 0.000 0.921 93 N CB 1.887 40.359 38.487 -0.025 0.000 1.195 93 N HN 0.644 nan 8.380 nan 0.000 0.492 94 A N 0.993 123.753 122.820 -0.101 0.000 2.469 94 A HA 0.969 5.289 4.320 -0.000 0.000 0.299 94 A C -1.215 176.301 177.584 -0.114 0.000 1.098 94 A CA -0.679 51.300 52.037 -0.097 0.000 0.737 94 A CB 1.799 20.739 19.000 -0.100 0.000 1.312 94 A HN 0.669 nan 8.150 nan 0.000 0.414 95 A N -0.078 122.683 122.820 -0.098 0.000 2.572 95 A HA 0.695 5.015 4.320 -0.000 0.000 0.295 95 A C -1.504 176.020 177.584 -0.100 0.000 1.072 95 A CA -0.423 51.549 52.037 -0.109 0.000 0.691 95 A CB 1.391 20.330 19.000 -0.102 0.000 1.291 95 A HN 1.466 nan 8.150 nan 0.000 0.404 96 V N 2.785 122.628 119.914 -0.118 0.000 2.409 96 V HA 0.342 4.462 4.120 -0.000 0.000 0.291 96 V C 0.133 176.156 176.094 -0.118 0.000 1.020 96 V CA -0.364 61.874 62.300 -0.104 0.000 0.848 96 V CB 1.271 33.035 31.823 -0.098 0.000 0.990 96 V HN 0.765 nan 8.190 nan 0.000 0.430 97 I N 4.499 125.015 120.570 -0.091 0.000 2.815 97 I HA 0.126 4.296 4.170 -0.000 0.000 0.291 97 I C -0.029 176.029 176.117 -0.099 0.000 1.209 97 I CA 0.605 61.850 61.300 -0.090 0.000 1.431 97 I CB 0.628 38.590 38.000 -0.064 0.000 1.351 97 I HN 0.293 nan 8.210 nan 0.000 0.585 98 V N 4.807 124.654 119.914 -0.111 0.000 2.962 98 V HA 0.270 4.390 4.120 -0.000 0.000 0.313 98 V C -0.419 175.628 176.094 -0.080 0.000 1.099 98 V CA -0.661 61.573 62.300 -0.110 0.000 0.971 98 V CB 2.283 33.998 31.823 -0.179 0.000 1.028 98 V HN 0.918 nan 8.190 nan 0.000 0.430 99 D N 1.162 121.527 120.400 -0.058 0.000 2.539 99 D HA 0.230 4.870 4.640 -0.000 0.000 0.280 99 D C 0.932 177.210 176.300 -0.036 0.000 1.208 99 D CA -0.323 53.653 54.000 -0.040 0.000 1.088 99 D CB 0.509 41.294 40.800 -0.026 0.000 1.149 99 D HN 0.475 nan 8.370 nan 0.000 0.596 100 E N -0.903 119.283 120.200 -0.022 0.000 2.097 100 E HA -0.168 4.182 4.350 -0.000 0.000 0.196 100 E C 0.784 177.379 176.600 -0.010 0.000 1.000 100 E CA 1.079 57.470 56.400 -0.015 0.000 0.804 100 E CB -0.166 29.531 29.700 -0.005 0.000 0.740 100 E HN 0.381 nan 8.360 nan 0.000 0.454 101 N N 0.962 119.659 118.700 -0.004 0.000 2.362 101 N HA -0.025 4.715 4.740 -0.000 0.000 0.204 101 N C -0.515 175.006 175.510 0.017 0.000 1.166 101 N CA 0.298 53.353 53.050 0.008 0.000 0.831 101 N CB 0.412 38.904 38.487 0.008 0.000 1.008 101 N HN 0.222 nan 8.380 nan 0.000 0.472 102 E N -0.355 119.846 120.200 0.002 0.000 3.170 102 E HA -0.168 4.182 4.350 -0.000 0.000 0.284 102 E C -1.052 175.553 176.600 0.007 0.000 0.967 102 E CA 0.679 57.084 56.400 0.008 0.000 0.919 102 E CB -1.138 28.635 29.700 0.122 0.000 1.469 102 E HN 0.410 nan 8.360 nan 0.000 0.444 103 D N 1.831 122.229 120.400 -0.004 0.000 2.249 103 D HA 0.164 4.804 4.640 -0.000 0.000 0.246 103 D C -2.096 174.189 176.300 -0.025 0.000 1.114 103 D CA -1.611 52.387 54.000 -0.004 0.000 0.854 103 D CB 0.879 41.678 40.800 -0.000 0.000 1.132 103 D HN -0.054 nan 8.370 nan 0.000 0.461 104 P HA -0.078 nan 4.420 nan 0.000 0.260 104 P C 0.707 177.988 177.300 -0.033 0.000 1.172 104 P CA 0.053 63.129 63.100 -0.040 0.000 0.760 104 P CB 1.009 32.691 31.700 -0.032 0.000 0.773 105 R N 2.787 123.263 120.500 -0.040 0.000 2.189 105 R HA -0.014 4.326 4.340 -0.000 0.000 0.223 105 R C 1.182 177.467 176.300 -0.025 0.000 1.092 105 R CA 1.077 57.158 56.100 -0.031 0.000 0.989 105 R CB -0.222 30.057 30.300 -0.036 0.000 0.876 105 R HN 0.628 nan 8.270 nan 0.000 0.457 106 G N -1.648 107.136 108.800 -0.027 0.000 2.535 106 G HA2 0.190 4.150 3.960 -0.000 0.000 0.303 106 G HA3 0.190 4.150 3.960 -0.000 0.000 0.303 106 G C 0.141 175.031 174.900 -0.017 0.000 1.237 106 G CA -0.371 44.716 45.100 -0.022 0.000 0.986 106 G HN 0.117 nan 8.290 nan 0.000 0.494 107 T N -0.259 114.287 114.554 -0.013 0.000 3.015 107 T HA 0.222 4.572 4.350 -0.000 0.000 0.250 107 T C 0.301 174.996 174.700 -0.008 0.000 1.057 107 T CA 0.617 62.712 62.100 -0.009 0.000 1.066 107 T CB 0.093 68.957 68.868 -0.007 0.000 0.959 107 T HN 0.559 nan 8.240 nan 0.000 0.488 108 E N 0.999 121.192 120.200 -0.010 0.000 2.292 108 E HA 0.474 4.824 4.350 -0.000 0.000 0.272 108 E C -1.394 175.199 176.600 -0.012 0.000 0.881 108 E CA -0.554 55.841 56.400 -0.009 0.000 0.754 108 E CB 2.294 31.991 29.700 -0.006 0.000 1.201 108 E HN 0.125 nan 8.360 nan 0.000 0.425 109 L N 3.035 124.251 121.223 -0.011 0.000 2.257 109 L HA 0.397 4.737 4.340 -0.000 0.000 0.290 109 L C -0.058 176.806 176.870 -0.010 0.000 1.044 109 L CA -0.672 54.159 54.840 -0.015 0.000 0.810 109 L CB 0.462 42.512 42.059 -0.015 0.000 1.193 109 L HN 0.339 nan 8.230 nan 0.000 0.425 110 K N 2.810 123.202 120.400 -0.013 0.000 2.234 110 K HA 0.600 4.920 4.320 -0.000 0.000 0.282 110 K C 0.512 177.110 176.600 -0.003 0.000 1.039 110 K CA -0.196 56.087 56.287 -0.007 0.000 0.928 110 K CB 1.433 33.928 32.500 -0.008 0.000 1.039 110 K HN 0.808 nan 8.250 nan 0.000 0.470 111 G N 3.315 112.120 108.800 0.009 0.000 2.829 111 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.628 111 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.628 111 G C -2.560 172.358 174.900 0.030 0.000 1.412 111 G CA -1.060 44.054 45.100 0.023 0.000 0.864 111 G HN 0.468 nan 8.290 nan 0.000 0.544 112 P HA 0.631 nan 4.420 nan 0.000 0.282 112 P C 0.128 177.461 177.300 0.054 0.000 1.286 112 P CA -0.115 63.043 63.100 0.096 0.000 0.777 112 P CB 0.777 32.588 31.700 0.184 0.000 1.184 113 I N -1.918 118.703 120.570 0.084 0.000 3.004 113 I HA 0.413 4.583 4.170 -0.000 0.000 0.305 113 I C -0.393 175.785 176.117 0.102 0.000 1.312 113 I CA -1.380 59.921 61.300 0.001 0.000 0.992 113 I CB 2.139 40.139 38.000 0.000 0.000 1.282 113 I HN 0.303 nan 8.210 nan 0.000 0.449 114 A N 2.920 125.767 122.820 0.046 0.000 2.354 114 A HA 0.398 4.718 4.320 -0.000 0.000 0.269 114 A C 1.170 178.819 177.584 0.108 0.000 1.109 114 A CA -0.369 51.778 52.037 0.182 0.000 0.800 114 A CB 0.476 19.570 19.000 0.157 0.000 1.045 114 A HN 0.949 nan 8.150 nan 0.000 0.489 115 R N 0.810 121.374 120.500 0.108 0.000 2.115 115 R HA -0.141 4.199 4.340 -0.000 0.000 0.230 115 R C 0.658 176.990 176.300 0.052 0.000 1.111 115 R CA 1.887 58.028 56.100 0.067 0.000 0.976 115 R CB -0.330 30.003 30.300 0.055 0.000 0.870 115 R HN 0.675 nan 8.270 nan 0.000 0.445 116 E N 1.000 121.237 120.200 0.061 0.000 2.160 116 E HA -0.117 4.233 4.350 -0.000 0.000 0.195 116 E C 1.939 178.560 176.600 0.034 0.000 0.991 116 E CA 1.383 57.809 56.400 0.042 0.000 0.810 116 E CB -0.081 29.651 29.700 0.054 0.000 0.742 116 E HN 0.178 nan 8.360 nan 0.000 0.466 117 V N 0.464 120.416 119.914 0.063 0.000 2.548 117 V HA -0.198 3.922 4.120 -0.000 0.000 0.249 117 V C 2.142 178.288 176.094 0.087 0.000 1.055 117 V CA 1.454 63.821 62.300 0.111 0.000 1.065 117 V CB -0.697 31.205 31.823 0.131 0.000 0.681 117 V HN 0.342 nan 8.190 nan 0.000 0.462 118 A N -0.714 122.137 122.820 0.052 0.000 1.883 118 A HA -0.309 4.011 4.320 -0.000 0.000 0.217 118 A C 2.168 179.741 177.584 -0.018 0.000 1.186 118 A CA 1.921 53.978 52.037 0.032 0.000 0.624 118 A CB -0.556 18.459 19.000 0.027 0.000 0.822 118 A HN 0.568 nan 8.150 nan 0.000 0.444 119 Q N -1.251 118.526 119.800 -0.037 0.000 2.308 119 Q HA -0.200 4.140 4.340 -0.000 0.000 0.209 119 Q C 2.261 178.162 176.000 -0.165 0.000 0.985 119 Q CA 1.565 57.323 55.803 -0.075 0.000 0.881 119 Q CB -0.076 28.628 28.738 -0.057 0.000 0.917 119 Q HN 0.647 nan 8.270 nan 0.000 0.443 120 R N -1.131 119.200 120.500 -0.281 0.000 2.102 120 R HA 0.101 4.441 4.340 -0.000 0.000 0.208 120 R C -0.071 175.760 176.300 -0.780 0.000 1.131 120 R CA 0.261 55.969 56.100 -0.654 0.000 1.054 120 R CB 0.566 30.224 30.300 -1.069 0.000 0.954 120 R HN 0.004 nan 8.270 nan 0.000 0.465 121 F N 0.002 119.943 119.950 -0.016 0.000 2.307 121 F HA 0.349 4.876 4.527 -0.000 0.000 0.369 121 F C 1.161 176.951 175.800 -0.016 0.000 1.076 121 F CA -0.814 57.173 58.000 -0.021 0.000 1.149 121 F CB 1.462 40.444 39.000 -0.030 0.000 1.410 121 F HN 0.102 nan 8.300 nan 0.000 0.481 122 G N 1.071 109.915 108.800 0.073 0.000 2.414 122 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.215 122 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.215 122 G C 1.776 176.711 174.900 0.058 0.000 1.188 122 G CA 0.977 46.106 45.100 0.048 0.000 0.783 122 G HN 0.584 nan 8.290 nan 0.000 0.537 123 S N 0.250 115.986 115.700 0.060 0.000 2.465 123 S HA -0.090 4.380 4.470 -0.000 0.000 0.241 123 S C 2.169 176.794 174.600 0.043 0.000 1.000 123 S CA 1.438 59.663 58.200 0.043 0.000 0.964 123 S CB -0.287 62.935 63.200 0.037 0.000 0.763 123 S HN 0.121 nan 8.310 nan 0.000 0.512 124 V N 2.039 121.995 119.914 0.070 0.000 2.302 124 V HA 0.048 4.168 4.120 -0.000 0.000 0.243 124 V C 3.131 179.251 176.094 0.043 0.000 1.036 124 V CA 1.451 63.781 62.300 0.051 0.000 1.020 124 V CB -1.451 30.418 31.823 0.076 0.000 0.657 124 V HN 0.632 nan 8.190 nan 0.000 0.453 125 A N 0.895 123.751 122.820 0.061 0.000 1.972 125 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 125 A C 2.190 179.792 177.584 0.030 0.000 1.169 125 A CA 1.783 53.846 52.037 0.044 0.000 0.635 125 A CB -0.694 18.334 19.000 0.048 0.000 0.810 125 A HN 0.677 nan 8.150 nan 0.000 0.446 126 S N -1.268 114.449 115.700 0.028 0.000 2.906 126 S HA 0.496 4.966 4.470 -0.000 0.000 0.234 126 S C 0.765 175.374 174.600 0.015 0.000 0.973 126 S CA 0.526 58.738 58.200 0.020 0.000 1.036 126 S CB -0.089 63.122 63.200 0.018 0.000 0.798 126 S HN 1.039 nan 8.310 nan 0.000 0.498 127 A N -0.342 122.487 122.820 0.015 0.000 2.701 127 A HA 0.759 5.079 4.320 -0.000 0.000 0.241 127 A C 0.750 178.339 177.584 0.008 0.000 1.231 127 A CA 0.167 52.209 52.037 0.009 0.000 1.003 127 A CB -0.123 18.879 19.000 0.005 0.000 1.281 127 A HN 0.773 nan 8.150 nan 0.000 0.600 128 A N 0.297 123.125 122.820 0.013 0.000 2.450 128 A HA 0.507 4.827 4.320 -0.000 0.000 0.255 128 A C 1.198 178.792 177.584 0.015 0.000 1.096 128 A CA 0.745 52.790 52.037 0.014 0.000 0.778 128 A CB 0.057 19.070 19.000 0.022 0.000 1.031 128 A HN 0.234 nan 8.150 nan 0.000 0.494 129 T N 2.389 116.952 114.554 0.015 0.000 2.770 129 T HA 0.079 4.429 4.350 -0.000 0.000 0.258 129 T C 0.699 175.413 174.700 0.022 0.000 1.039 129 T CA 1.304 63.414 62.100 0.016 0.000 1.143 129 T CB -0.196 68.681 68.868 0.015 0.000 0.866 129 T HN 0.664 nan 8.240 nan 0.000 0.428 130 M N 0.625 120.243 119.600 0.030 0.000 2.465 130 M HA 0.516 4.996 4.480 -0.000 0.000 0.316 130 M C -1.259 175.073 176.300 0.053 0.000 1.121 130 M CA -0.398 54.926 55.300 0.040 0.000 0.934 130 M CB 2.964 35.593 32.600 0.047 0.000 1.692 130 M HN -0.024 nan 8.290 nan 0.000 0.444 131 I N 3.102 123.705 120.570 0.055 0.000 2.563 131 I HA 0.312 4.482 4.170 -0.000 0.000 0.276 131 I C -0.394 175.768 176.117 0.076 0.000 1.074 131 I CA -0.679 60.661 61.300 0.068 0.000 1.124 131 I CB 1.045 39.075 38.000 0.050 0.000 1.225 131 I HN 0.423 nan 8.210 nan 0.000 0.482 132 V N 0.000 119.982 119.914 0.113 0.000 2.409 132 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 132 V CA 0.000 62.354 62.300 0.089 0.000 1.235 132 V CB 0.000 31.876 31.823 0.088 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556