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 3hgm_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFNRIMVPVD GSKGAVKALE KGVGLQQLTG AELYILCVFK HHSLLEASLS DATA SEQUENCE MARPEQLDIP DDALKDYATE IAVQAKTRAT ELGVPADKVR AFVKGGRPSR DATA SEQUENCE TIVRFARKRE CDLVVIGAQG TNGDKSLLLG SVAQRVAGSA HCPVLVV 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 0.000 175.982 176.300 -0.530 0.000 1.140 1 M CA 0.000 55.035 55.300 -0.442 0.000 0.988 1 M CB 0.000 32.210 32.600 -0.650 0.000 1.302 2 F N 2.591 122.532 119.950 -0.015 0.000 2.434 2 F HA 0.568 5.096 4.527 0.001 0.000 0.355 2 F C 0.599 176.388 175.800 -0.018 0.000 1.115 2 F CA -0.836 57.151 58.000 -0.021 0.000 1.010 2 F CB 0.910 39.899 39.000 -0.018 0.000 1.234 2 F HN 0.004 nan 8.300 nan 0.000 0.439 3 N N 1.563 120.346 118.700 0.139 0.000 2.395 3 N HA 0.028 4.769 4.740 0.002 0.000 0.175 3 N C 0.317 175.851 175.510 0.039 0.000 1.029 3 N CA 0.439 53.530 53.050 0.068 0.000 0.897 3 N CB 0.350 38.855 38.487 0.030 0.000 0.991 3 N HN 0.449 nan 8.380 nan 0.000 0.441 4 R N 0.670 121.179 120.500 0.016 0.000 2.539 4 R HA 0.404 4.745 4.340 0.002 0.000 0.295 4 R C -1.460 174.789 176.300 -0.084 0.000 1.138 4 R CA -0.261 55.783 56.100 -0.093 0.000 0.936 4 R CB 0.528 30.685 30.300 -0.239 0.000 1.182 4 R HN -0.083 nan 8.270 nan 0.000 0.459 5 I N 4.680 125.224 120.570 -0.044 0.000 2.359 5 I HA 0.359 4.531 4.170 0.002 0.000 0.294 5 I C 0.126 176.253 176.117 0.017 0.000 0.987 5 I CA -0.644 60.626 61.300 -0.051 0.000 1.225 5 I CB 1.891 39.862 38.000 -0.049 0.000 1.366 5 I HN 0.484 nan 8.210 nan 0.000 0.466 6 M N 6.993 126.602 119.600 0.015 0.000 2.336 6 M HA 0.526 5.008 4.480 0.002 0.000 0.342 6 M C -1.601 174.729 176.300 0.050 0.000 1.128 6 M CA -0.637 54.725 55.300 0.104 0.000 1.016 6 M CB 1.700 34.385 32.600 0.141 0.000 1.665 6 M HN 0.322 nan 8.290 nan 0.000 0.445 7 V N 6.848 126.802 119.914 0.068 0.000 2.325 7 V HA 0.410 4.531 4.120 0.002 0.000 0.280 7 V C -2.382 173.717 176.094 0.008 0.000 1.016 7 V CA -1.514 60.801 62.300 0.024 0.000 0.818 7 V CB 1.045 32.882 31.823 0.024 0.000 1.019 7 V HN 0.720 nan 8.190 nan 0.000 0.434 8 P HA 0.274 nan 4.420 nan 0.000 0.276 8 P C -0.557 176.726 177.300 -0.028 0.000 1.243 8 P CA 0.042 63.120 63.100 -0.036 0.000 0.768 8 P CB 1.135 32.814 31.700 -0.035 0.000 0.856 9 V N 0.310 120.203 119.914 -0.036 0.000 2.680 9 V HA 0.656 4.778 4.120 0.002 0.000 0.309 9 V C 0.117 176.184 176.094 -0.047 0.000 1.052 9 V CA -0.736 61.543 62.300 -0.035 0.000 0.908 9 V CB 2.418 34.220 31.823 -0.036 0.000 1.001 9 V HN 0.487 nan 8.190 nan 0.000 0.431 10 D N 1.011 121.387 120.400 -0.041 0.000 2.540 10 D HA 0.300 4.942 4.640 0.002 0.000 0.229 10 D C 1.216 177.486 176.300 -0.051 0.000 1.250 10 D CA 0.437 54.413 54.000 -0.040 0.000 0.817 10 D CB 0.529 41.327 40.800 -0.004 0.000 1.060 10 D HN 1.660 nan 8.370 nan 0.000 0.508 11 G N 0.662 109.424 108.800 -0.064 0.000 2.179 11 G HA2 -0.279 3.683 3.960 0.002 0.000 0.260 11 G HA3 -0.279 3.683 3.960 0.002 0.000 0.260 11 G C 0.413 175.321 174.900 0.013 0.000 0.977 11 G CA 0.464 45.539 45.100 -0.042 0.000 0.641 11 G HN 0.892 nan 8.290 nan 0.000 0.533 12 S N -0.627 115.079 115.700 0.011 0.000 2.652 12 S HA 0.624 5.096 4.470 0.002 0.000 0.270 12 S C 1.292 175.899 174.600 0.012 0.000 1.243 12 S CA 0.268 58.480 58.200 0.020 0.000 0.999 12 S CB 1.717 64.927 63.200 0.018 0.000 0.973 12 S HN 0.312 nan 8.310 nan 0.000 0.544 13 K N 1.125 121.533 120.400 0.014 0.000 2.097 13 K HA -0.042 4.279 4.320 0.002 0.000 0.206 13 K C 2.254 178.857 176.600 0.005 0.000 1.049 13 K CA 1.287 57.580 56.287 0.009 0.000 0.933 13 K CB -0.887 31.619 32.500 0.010 0.000 0.717 13 K HN 0.823 nan 8.250 nan 0.000 0.442 14 G N 1.275 110.078 108.800 0.005 0.000 2.440 14 G HA2 -0.281 3.680 3.960 0.002 0.000 0.218 14 G HA3 -0.281 3.680 3.960 0.002 0.000 0.218 14 G C 1.606 176.505 174.900 -0.001 0.000 1.154 14 G CA 0.985 46.086 45.100 0.002 0.000 0.767 14 G HN 0.361 nan 8.290 nan 0.000 0.552 15 A N -0.035 122.783 122.820 -0.002 0.000 1.969 15 A HA 0.168 4.490 4.320 0.002 0.000 0.218 15 A C 2.571 180.151 177.584 -0.007 0.000 1.169 15 A CA 1.562 53.595 52.037 -0.007 0.000 0.635 15 A CB -0.421 18.572 19.000 -0.012 0.000 0.810 15 A HN 0.239 nan 8.150 nan 0.000 0.445 16 V N 0.540 120.452 119.914 -0.004 0.000 2.343 16 V HA -0.229 3.893 4.120 0.002 0.000 0.247 16 V C 2.481 178.574 176.094 -0.001 0.000 1.051 16 V CA 2.099 64.398 62.300 -0.002 0.000 1.036 16 V CB -0.524 31.299 31.823 0.001 0.000 0.654 16 V HN 0.430 nan 8.190 nan 0.000 0.451 17 K N 0.471 120.870 120.400 -0.001 0.000 2.097 17 K HA -0.049 4.272 4.320 0.002 0.000 0.206 17 K C 2.275 178.872 176.600 -0.004 0.000 1.049 17 K CA 1.514 57.801 56.287 -0.001 0.000 0.933 17 K CB -0.837 31.663 32.500 -0.000 0.000 0.717 17 K HN 0.476 nan 8.250 nan 0.000 0.442 18 A N 1.602 124.418 122.820 -0.007 0.000 1.877 18 A HA -0.158 4.163 4.320 0.002 0.000 0.216 18 A C 2.240 179.818 177.584 -0.010 0.000 1.186 18 A CA 1.328 53.358 52.037 -0.011 0.000 0.620 18 A CB -0.623 18.369 19.000 -0.014 0.000 0.822 18 A HN 0.223 nan 8.150 nan 0.000 0.443 19 L N 0.190 121.410 121.223 -0.005 0.000 2.042 19 L HA -0.177 4.164 4.340 0.002 0.000 0.210 19 L C 2.164 179.036 176.870 0.003 0.000 1.076 19 L CA 2.491 57.331 54.840 0.001 0.000 0.749 19 L CB -0.694 41.366 42.059 0.002 0.000 0.893 19 L HN 0.540 nan 8.230 nan 0.000 0.432 20 E N -0.804 119.398 120.200 0.002 0.000 2.077 20 E HA -0.214 4.138 4.350 0.002 0.000 0.193 20 E C 2.032 178.635 176.600 0.004 0.000 0.989 20 E CA 1.121 57.524 56.400 0.004 0.000 0.800 20 E CB -0.035 29.667 29.700 0.004 0.000 0.746 20 E HN 0.368 nan 8.360 nan 0.000 0.452 21 K N -0.037 120.362 120.400 -0.001 0.000 2.103 21 K HA -0.037 4.285 4.320 0.002 0.000 0.204 21 K C 2.209 178.804 176.600 -0.009 0.000 1.052 21 K CA 1.011 57.296 56.287 -0.004 0.000 0.945 21 K CB -0.591 31.903 32.500 -0.011 0.000 0.722 21 K HN 0.194 nan 8.250 nan 0.000 0.443 22 G N 1.229 110.021 108.800 -0.014 0.000 2.440 22 G HA2 -0.213 3.748 3.960 0.002 0.000 0.218 22 G HA3 -0.213 3.748 3.960 0.002 0.000 0.218 22 G C 1.703 176.607 174.900 0.007 0.000 1.154 22 G CA 0.856 45.947 45.100 -0.016 0.000 0.767 22 G HN 0.114 nan 8.290 nan 0.000 0.552 23 V N 1.539 121.462 119.914 0.015 0.000 2.295 23 V HA -0.066 4.055 4.120 0.002 0.000 0.246 23 V C 3.168 179.278 176.094 0.026 0.000 1.049 23 V CA 1.995 64.309 62.300 0.024 0.000 1.024 23 V CB -1.084 30.752 31.823 0.021 0.000 0.648 23 V HN 0.444 nan 8.190 nan 0.000 0.447 24 G N -0.161 108.652 108.800 0.021 0.000 2.476 24 G HA2 -0.257 3.705 3.960 0.002 0.000 0.218 24 G HA3 -0.257 3.705 3.960 0.002 0.000 0.218 24 G C 1.595 176.517 174.900 0.038 0.000 1.164 24 G CA 1.175 46.290 45.100 0.026 0.000 0.768 24 G HN 0.474 nan 8.290 nan 0.000 0.560 25 L N -0.182 121.064 121.223 0.039 0.000 2.141 25 L HA -0.061 4.281 4.340 0.002 0.000 0.209 25 L C 2.999 179.918 176.870 0.081 0.000 1.094 25 L CA 0.959 55.840 54.840 0.069 0.000 0.763 25 L CB -0.325 41.763 42.059 0.048 0.000 0.908 25 L HN 0.228 nan 8.230 nan 0.000 0.437 26 Q N 0.199 120.034 119.800 0.058 0.000 2.050 26 Q HA -0.235 4.107 4.340 0.002 0.000 0.202 26 Q C 2.102 178.138 176.000 0.060 0.000 0.980 26 Q CA 1.632 57.474 55.803 0.065 0.000 0.840 26 Q CB -0.037 28.735 28.738 0.058 0.000 0.898 26 Q HN 0.514 nan 8.270 nan 0.000 0.424 27 Q N -0.053 119.777 119.800 0.049 0.000 2.224 27 Q HA -0.103 4.239 4.340 0.002 0.000 0.203 27 Q C 2.074 178.099 176.000 0.042 0.000 0.970 27 Q CA 0.623 56.451 55.803 0.041 0.000 0.865 27 Q CB -0.109 28.649 28.738 0.033 0.000 0.922 27 Q HN 0.252 nan 8.270 nan 0.000 0.445 28 L N 0.492 121.745 121.223 0.050 0.000 2.179 28 L HA -0.070 4.271 4.340 0.002 0.000 0.208 28 L C 2.090 178.990 176.870 0.050 0.000 1.096 28 L CA 1.942 56.811 54.840 0.049 0.000 0.779 28 L CB -0.333 41.761 42.059 0.059 0.000 0.922 28 L HN 0.291 nan 8.230 nan 0.000 0.443 29 T N -5.663 108.931 114.554 0.068 0.000 2.971 29 T HA 0.304 4.655 4.350 0.002 0.000 0.252 29 T C 1.399 176.131 174.700 0.054 0.000 1.022 29 T CA 0.325 62.463 62.100 0.065 0.000 0.980 29 T CB 0.156 69.091 68.868 0.112 0.000 1.044 29 T HN 0.369 nan 8.240 nan 0.000 0.501 30 G N 1.860 110.693 108.800 0.055 0.000 2.179 30 G HA2 -0.033 3.928 3.960 0.002 0.000 0.257 30 G HA3 -0.033 3.928 3.960 0.002 0.000 0.257 30 G C 0.340 175.276 174.900 0.061 0.000 1.010 30 G CA 0.080 45.211 45.100 0.051 0.000 0.736 30 G HN 1.189 nan 8.290 nan 0.000 0.513 31 A N -0.529 122.336 122.820 0.076 0.000 2.366 31 A HA 0.598 4.920 4.320 0.002 0.000 0.249 31 A C 0.610 178.248 177.584 0.090 0.000 1.084 31 A CA 0.103 52.190 52.037 0.082 0.000 0.794 31 A CB 0.358 19.419 19.000 0.101 0.000 1.034 31 A HN 0.562 nan 8.150 nan 0.000 0.491 32 E N -0.628 119.629 120.200 0.095 0.000 2.373 32 E HA 0.298 4.649 4.350 0.002 0.000 0.267 32 E C -1.132 175.579 176.600 0.186 0.000 1.032 32 E CA -0.218 56.279 56.400 0.162 0.000 0.889 32 E CB 0.862 30.683 29.700 0.201 0.000 0.984 32 E HN 0.396 nan 8.360 nan 0.000 0.425 33 L N 4.218 125.603 121.223 0.270 0.000 2.298 33 L HA 0.281 4.623 4.340 0.002 0.000 0.284 33 L C -1.710 175.448 176.870 0.480 0.000 1.013 33 L CA -0.543 54.459 54.840 0.270 0.000 0.824 33 L CB 0.494 42.649 42.059 0.160 0.000 1.221 33 L HN 0.379 nan 8.230 nan 0.000 0.418 34 Y N 5.861 126.266 120.300 0.175 0.000 2.342 34 Y HA 0.503 5.054 4.550 0.002 0.000 0.338 34 Y C 0.020 176.051 175.900 0.219 0.000 0.965 34 Y CA -1.043 57.236 58.100 0.299 0.000 1.159 34 Y CB 1.191 39.842 38.460 0.319 0.000 1.157 34 Y HN 0.412 nan 8.280 nan 0.000 0.486 35 I N 5.313 126.073 120.570 0.315 0.000 2.359 35 I HA 0.317 4.488 4.170 0.002 0.000 0.294 35 I C -0.931 175.260 176.117 0.123 0.000 0.987 35 I CA -0.876 60.516 61.300 0.155 0.000 1.225 35 I CB 1.494 39.541 38.000 0.080 0.000 1.366 35 I HN 0.335 nan 8.210 nan 0.000 0.466 36 L N 7.884 129.093 121.223 -0.023 0.000 2.409 36 L HA 0.548 4.890 4.340 0.002 0.000 0.272 36 L C -1.238 175.572 176.870 -0.101 0.000 0.980 36 L CA -0.170 54.578 54.840 -0.154 0.000 0.826 36 L CB 1.618 43.386 42.059 -0.486 0.000 1.268 36 L HN 0.728 nan 8.230 nan 0.000 0.407 37 C N 5.611 124.873 119.300 -0.063 0.000 2.340 37 C HA 0.824 5.285 4.460 0.002 0.000 0.323 37 C C -0.495 174.502 174.990 0.012 0.000 1.260 37 C CA -0.474 58.522 59.018 -0.036 0.000 1.464 37 C CB 0.693 28.407 27.740 -0.044 0.000 2.156 37 C HN 0.655 nan 8.230 nan 0.000 0.476 38 V N 7.121 127.036 119.914 0.002 0.000 2.427 38 V HA 0.508 4.629 4.120 0.002 0.000 0.286 38 V C -0.096 176.053 176.094 0.093 0.000 1.034 38 V CA -0.272 62.027 62.300 -0.002 0.000 0.893 38 V CB 0.945 32.733 31.823 -0.058 0.000 0.982 38 V HN 0.770 nan 8.190 nan 0.000 0.452 39 F N 1.860 121.829 119.950 0.032 0.000 2.469 39 F HA 0.704 5.232 4.527 0.002 0.000 0.332 39 F C -0.058 175.804 175.800 0.104 0.000 1.103 39 F CA -1.275 56.764 58.000 0.066 0.000 0.979 39 F CB 1.012 40.058 39.000 0.076 0.000 1.137 39 F HN 0.265 nan 8.300 nan 0.000 0.463 40 K N 4.903 125.387 120.400 0.140 0.000 2.349 40 K HA 0.114 4.435 4.320 0.002 0.000 0.288 40 K C 0.062 176.763 176.600 0.169 0.000 1.058 40 K CA -0.499 55.821 56.287 0.054 0.000 0.953 40 K CB 0.192 32.704 32.500 0.020 0.000 0.997 40 K HN 0.743 nan 8.250 nan 0.000 0.477 41 H N 1.471 120.558 119.070 0.029 0.000 2.544 41 H HA 0.030 4.587 4.556 0.002 0.000 0.365 41 H C 0.934 176.352 175.328 0.150 0.000 1.268 41 H CA -0.280 55.874 56.048 0.176 0.000 1.400 41 H CB 0.641 30.475 29.762 0.120 0.000 1.538 41 H HN 0.662 nan 8.280 nan 0.000 0.597 42 H N 1.385 120.533 119.070 0.129 0.000 2.319 42 H HA -0.138 4.420 4.556 0.002 0.000 0.297 42 H C 1.534 176.834 175.328 -0.046 0.000 1.097 42 H CA 2.150 58.224 56.048 0.043 0.000 1.285 42 H CB 0.158 29.972 29.762 0.086 0.000 1.368 42 H HN 0.638 nan 8.280 nan 0.000 0.495 43 S N 0.546 116.287 115.700 0.069 0.000 2.399 43 S HA -0.128 4.344 4.470 0.002 0.000 0.231 43 S C 2.211 176.688 174.600 -0.205 0.000 1.022 43 S CA 0.964 59.154 58.200 -0.017 0.000 0.983 43 S CB -0.290 62.974 63.200 0.107 0.000 0.803 43 S HN 0.259 nan 8.310 nan 0.000 0.480 44 L N 1.579 122.526 121.223 -0.460 0.000 2.027 44 L HA 0.039 4.381 4.340 0.002 0.000 0.206 44 L C 1.832 178.565 176.870 -0.229 0.000 1.074 44 L CA 1.515 56.129 54.840 -0.377 0.000 0.745 44 L CB -0.622 41.118 42.059 -0.532 0.000 0.898 44 L HN 0.213 nan 8.230 nan 0.000 0.433 45 L N -0.406 120.679 121.223 -0.230 0.000 2.131 45 L HA -0.127 4.214 4.340 0.002 0.000 0.210 45 L C 2.144 178.906 176.870 -0.180 0.000 1.092 45 L CA 1.443 56.180 54.840 -0.172 0.000 0.759 45 L CB -1.325 40.639 42.059 -0.158 0.000 0.903 45 L HN 0.416 nan 8.230 nan 0.000 0.435 46 E N -0.803 119.257 120.200 -0.234 0.000 2.474 46 E HA 0.141 4.492 4.350 0.002 0.000 0.195 46 E C 1.980 178.518 176.600 -0.104 0.000 1.039 46 E CA 0.519 56.808 56.400 -0.184 0.000 0.881 46 E CB 0.460 30.009 29.700 -0.253 0.000 0.970 46 E HN 0.308 nan 8.360 nan 0.000 0.486 47 A N 1.125 123.885 122.820 -0.099 0.000 1.873 47 A HA -0.060 4.261 4.320 0.002 0.000 0.215 47 A C 1.829 179.387 177.584 -0.043 0.000 1.186 47 A CA 1.099 53.098 52.037 -0.063 0.000 0.616 47 A CB 0.113 19.072 19.000 -0.068 0.000 0.823 47 A HN 0.077 nan 8.150 nan 0.000 0.442 48 S N -0.299 115.373 115.700 -0.046 0.000 2.525 48 S HA 0.504 4.975 4.470 0.002 0.000 0.242 48 S C -0.721 173.860 174.600 -0.031 0.000 1.164 48 S CA -0.486 57.695 58.200 -0.032 0.000 1.154 48 S CB -0.066 63.117 63.200 -0.029 0.000 0.875 48 S HN 0.189 nan 8.310 nan 0.000 0.482 49 L N 2.345 123.548 121.223 -0.033 0.000 2.325 49 L HA 0.441 4.783 4.340 0.002 0.000 0.279 49 L C 1.442 178.301 176.870 -0.019 0.000 1.054 49 L CA 0.023 54.845 54.840 -0.030 0.000 0.804 49 L CB 1.301 43.336 42.059 -0.039 0.000 1.200 49 L HN 0.322 nan 8.230 nan 0.000 0.436 50 S N 1.619 117.309 115.700 -0.016 0.000 2.501 50 S HA 0.229 4.700 4.470 0.002 0.000 0.220 50 S C 0.325 174.919 174.600 -0.009 0.000 0.997 50 S CA -0.083 58.110 58.200 -0.011 0.000 0.919 50 S CB -0.173 63.021 63.200 -0.009 0.000 0.778 50 S HN 0.588 nan 8.310 nan 0.000 0.523 51 M N -0.269 119.324 119.600 -0.011 0.000 2.465 51 M HA 0.827 5.309 4.480 0.002 0.000 0.284 51 M C -0.807 175.486 176.300 -0.011 0.000 1.212 51 M CA -1.103 54.192 55.300 -0.008 0.000 0.910 51 M CB 1.603 34.200 32.600 -0.006 0.000 1.725 51 M HN -0.061 nan 8.290 nan 0.000 0.477 52 A N 2.116 124.933 122.820 -0.005 0.000 2.507 52 A HA 0.431 4.753 4.320 0.002 0.000 0.235 52 A C -0.071 177.508 177.584 -0.007 0.000 1.070 52 A CA -0.152 51.882 52.037 -0.005 0.000 0.768 52 A CB 0.196 19.204 19.000 0.012 0.000 1.011 52 A HN 0.899 nan 8.150 nan 0.000 0.502 53 R N 1.400 121.892 120.500 -0.013 0.000 2.490 53 R HA 0.329 4.670 4.340 0.002 0.000 0.280 53 R C -2.336 173.968 176.300 0.006 0.000 1.077 53 R CA -1.234 54.860 56.100 -0.010 0.000 1.065 53 R CB -0.146 30.141 30.300 -0.022 0.000 1.003 53 R HN 0.500 nan 8.270 nan 0.000 0.470 54 P HA -0.103 nan 4.420 nan 0.000 0.269 54 P C 0.556 177.865 177.300 0.015 0.000 1.215 54 P CA -0.139 62.966 63.100 0.008 0.000 0.780 54 P CB 0.581 32.283 31.700 0.003 0.000 0.898 55 E N 1.921 122.131 120.200 0.016 0.000 2.108 55 E HA -0.318 4.033 4.350 0.002 0.000 0.203 55 E C 1.556 178.165 176.600 0.015 0.000 1.022 55 E CA 1.951 58.363 56.400 0.019 0.000 0.823 55 E CB -0.130 29.577 29.700 0.013 0.000 0.744 55 E HN 0.516 nan 8.360 nan 0.000 0.456 56 Q N -0.697 119.107 119.800 0.007 0.000 2.291 56 Q HA -0.118 4.223 4.340 0.002 0.000 0.205 56 Q C 1.930 177.930 176.000 0.000 0.000 0.970 56 Q CA 0.836 56.639 55.803 0.001 0.000 0.876 56 Q CB 0.125 28.861 28.738 -0.003 0.000 0.935 56 Q HN 0.192 nan 8.270 nan 0.000 0.455 57 L N 0.006 121.231 121.223 0.004 0.000 2.513 57 L HA 0.086 4.427 4.340 0.002 0.000 0.222 57 L C 0.341 177.221 176.870 0.016 0.000 1.096 57 L CA 0.501 55.342 54.840 0.003 0.000 0.857 57 L CB 0.320 42.377 42.059 -0.003 0.000 1.026 57 L HN 0.006 nan 8.230 nan 0.000 0.469 58 D N 1.155 121.575 120.400 0.033 0.000 2.498 58 D HA 0.048 4.689 4.640 0.002 0.000 0.229 58 D C -0.112 176.236 176.300 0.081 0.000 1.188 58 D CA 0.017 54.062 54.000 0.074 0.000 1.028 58 D CB -0.026 40.836 40.800 0.102 0.000 1.087 58 D HN -0.121 nan 8.370 nan 0.000 0.510 59 I N 5.139 125.753 120.570 0.074 0.000 2.396 59 I HA 0.200 4.371 4.170 0.002 0.000 0.289 59 I C -1.670 174.510 176.117 0.104 0.000 1.056 59 I CA -2.264 59.072 61.300 0.061 0.000 1.365 59 I CB 0.511 38.531 38.000 0.034 0.000 1.407 59 I HN 0.223 nan 8.210 nan 0.000 0.509 60 P HA 0.156 nan 4.420 nan 0.000 0.274 60 P C 0.108 177.451 177.300 0.071 0.000 1.237 60 P CA -0.236 62.903 63.100 0.064 0.000 0.793 60 P CB 1.211 32.916 31.700 0.009 0.000 0.977 61 D N 0.254 120.712 120.400 0.096 0.000 2.182 61 D HA -0.184 4.457 4.640 0.002 0.000 0.201 61 D C 1.503 177.784 176.300 -0.032 0.000 0.986 61 D CA 1.435 55.508 54.000 0.121 0.000 0.847 61 D CB -0.338 40.584 40.800 0.202 0.000 0.942 61 D HN 0.549 nan 8.370 nan 0.000 0.467 62 D N 0.400 120.779 120.400 -0.036 0.000 2.144 62 D HA -0.114 4.527 4.640 0.002 0.000 0.200 62 D C 1.875 178.113 176.300 -0.103 0.000 0.978 62 D CA 1.289 55.240 54.000 -0.082 0.000 0.833 62 D CB -0.389 40.385 40.800 -0.045 0.000 0.961 62 D HN 0.187 nan 8.370 nan 0.000 0.470 63 A N 1.001 123.786 122.820 -0.059 0.000 1.897 63 A HA 0.036 4.358 4.320 0.002 0.000 0.215 63 A C 2.646 180.206 177.584 -0.041 0.000 1.181 63 A CA 0.731 52.743 52.037 -0.042 0.000 0.620 63 A CB -0.765 18.223 19.000 -0.020 0.000 0.821 63 A HN 0.245 nan 8.150 nan 0.000 0.443 64 L N -0.558 120.637 121.223 -0.047 0.000 2.046 64 L HA -0.198 4.143 4.340 0.002 0.000 0.208 64 L C 2.628 179.339 176.870 -0.266 0.000 1.077 64 L CA 1.948 56.776 54.840 -0.020 0.000 0.747 64 L CB -0.435 41.691 42.059 0.112 0.000 0.896 64 L HN 0.444 nan 8.230 nan 0.000 0.432 65 K N 0.114 120.117 120.400 -0.661 0.000 2.057 65 K HA -0.192 4.129 4.320 0.002 0.000 0.206 65 K C 1.702 178.087 176.600 -0.360 0.000 1.050 65 K CA 1.648 57.358 56.287 -0.960 0.000 0.935 65 K CB 0.024 31.963 32.500 -0.934 0.000 0.715 65 K HN 0.205 nan 8.250 nan 0.000 0.439 66 D N -0.207 120.076 120.400 -0.195 0.000 2.123 66 D HA -0.201 4.440 4.640 0.002 0.000 0.196 66 D C 1.684 177.986 176.300 0.004 0.000 0.992 66 D CA 1.012 54.966 54.000 -0.077 0.000 0.833 66 D CB -0.325 40.450 40.800 -0.040 0.000 0.954 66 D HN 0.273 nan 8.370 nan 0.000 0.455 67 Y N 1.526 121.766 120.300 -0.100 0.000 2.181 67 Y HA -0.109 4.442 4.550 0.002 0.000 0.288 67 Y C 2.210 178.089 175.900 -0.036 0.000 1.146 67 Y CA 1.324 59.392 58.100 -0.053 0.000 1.164 67 Y CB -0.589 37.851 38.460 -0.033 0.000 0.982 67 Y HN -0.055 nan 8.280 nan 0.000 0.515 68 A N -0.874 121.862 122.820 -0.141 0.000 1.933 68 A HA -0.164 4.157 4.320 0.002 0.000 0.218 68 A C 2.258 179.761 177.584 -0.135 0.000 1.175 68 A CA 2.204 54.141 52.037 -0.167 0.000 0.628 68 A CB -1.286 17.735 19.000 0.036 0.000 0.814 68 A HN 0.489 nan 8.150 nan 0.000 0.444 69 T N -0.509 113.984 114.554 -0.102 0.000 2.708 69 T HA -0.163 4.189 4.350 0.002 0.000 0.266 69 T C 1.866 176.516 174.700 -0.083 0.000 1.037 69 T CA 1.509 63.562 62.100 -0.079 0.000 1.146 69 T CB -0.239 68.586 68.868 -0.071 0.000 0.865 69 T HN 0.701 nan 8.240 nan 0.000 0.435 70 E N 0.514 120.666 120.200 -0.080 0.000 2.085 70 E HA -0.135 4.217 4.350 0.002 0.000 0.194 70 E C 2.165 178.706 176.600 -0.099 0.000 0.994 70 E CA 1.078 57.441 56.400 -0.061 0.000 0.801 70 E CB -0.225 29.473 29.700 -0.003 0.000 0.743 70 E HN 0.495 nan 8.360 nan 0.000 0.453 71 I N 0.828 121.285 120.570 -0.189 0.000 2.179 71 I HA -0.262 3.909 4.170 0.002 0.000 0.242 71 I C 2.610 178.658 176.117 -0.114 0.000 1.088 71 I CA 1.104 62.289 61.300 -0.192 0.000 1.357 71 I CB -0.336 37.472 38.000 -0.321 0.000 1.051 71 I HN 0.176 nan 8.210 nan 0.000 0.409 72 A N 0.248 123.007 122.820 -0.102 0.000 1.902 72 A HA -0.136 4.185 4.320 0.002 0.000 0.217 72 A C 2.416 179.964 177.584 -0.061 0.000 1.181 72 A CA 1.617 53.614 52.037 -0.067 0.000 0.623 72 A CB -0.901 18.066 19.000 -0.056 0.000 0.818 72 A HN 0.244 nan 8.150 nan 0.000 0.443 73 V N 0.075 119.949 119.914 -0.065 0.000 2.358 73 V HA -0.265 3.856 4.120 0.002 0.000 0.246 73 V C 2.761 178.830 176.094 -0.043 0.000 1.047 73 V CA 2.322 64.588 62.300 -0.057 0.000 1.035 73 V CB -0.718 31.073 31.823 -0.054 0.000 0.658 73 V HN 0.749 nan 8.190 nan 0.000 0.452 74 Q N 1.159 120.934 119.800 -0.042 0.000 2.084 74 Q HA -0.162 4.179 4.340 0.002 0.000 0.202 74 Q C 2.079 178.064 176.000 -0.025 0.000 0.978 74 Q CA 2.470 58.255 55.803 -0.030 0.000 0.844 74 Q CB -0.691 28.030 28.738 -0.029 0.000 0.898 74 Q HN 0.553 nan 8.270 nan 0.000 0.426 75 A N 0.727 123.529 122.820 -0.030 0.000 1.902 75 A HA -0.218 4.104 4.320 0.002 0.000 0.217 75 A C 2.121 179.699 177.584 -0.010 0.000 1.181 75 A CA 1.896 53.922 52.037 -0.018 0.000 0.623 75 A CB -0.722 18.266 19.000 -0.019 0.000 0.818 75 A HN 0.487 nan 8.150 nan 0.000 0.443 76 K N -0.847 119.543 120.400 -0.017 0.000 2.057 76 K HA -0.136 4.186 4.320 0.002 0.000 0.207 76 K C 1.982 178.575 176.600 -0.012 0.000 1.049 76 K CA 1.912 58.190 56.287 -0.015 0.000 0.931 76 K CB -0.386 32.092 32.500 -0.036 0.000 0.714 76 K HN 0.426 nan 8.250 nan 0.000 0.440 77 T N 0.638 115.182 114.554 -0.017 0.000 2.684 77 T HA -0.162 4.189 4.350 0.002 0.000 0.267 77 T C 1.827 176.524 174.700 -0.005 0.000 1.036 77 T CA 1.677 63.770 62.100 -0.012 0.000 1.148 77 T CB -0.284 68.576 68.868 -0.014 0.000 0.863 77 T HN 0.242 nan 8.240 nan 0.000 0.436 78 R N 1.763 122.261 120.500 -0.005 0.000 2.096 78 R HA 0.111 4.452 4.340 0.002 0.000 0.235 78 R C 2.371 178.674 176.300 0.005 0.000 1.127 78 R CA 1.676 57.776 56.100 -0.000 0.000 0.968 78 R CB -1.053 29.246 30.300 -0.001 0.000 0.861 78 R HN 0.350 nan 8.270 nan 0.000 0.440 79 A N -0.854 121.970 122.820 0.007 0.000 1.883 79 A HA -0.156 4.165 4.320 0.002 0.000 0.217 79 A C 2.238 179.831 177.584 0.015 0.000 1.186 79 A CA 2.163 54.209 52.037 0.015 0.000 0.624 79 A CB -1.106 17.908 19.000 0.023 0.000 0.822 79 A HN 0.463 nan 8.150 nan 0.000 0.444 80 T N -0.196 114.364 114.554 0.011 0.000 2.777 80 T HA -0.116 4.236 4.350 0.002 0.000 0.266 80 T C 1.734 176.439 174.700 0.008 0.000 1.040 80 T CA 1.540 63.646 62.100 0.010 0.000 1.141 80 T CB -0.270 68.601 68.868 0.004 0.000 0.868 80 T HN 0.650 nan 8.240 nan 0.000 0.444 81 E N 0.791 120.994 120.200 0.006 0.000 2.070 81 E HA -0.111 4.240 4.350 0.002 0.000 0.197 81 E C 1.797 178.402 176.600 0.008 0.000 1.004 81 E CA 1.017 57.420 56.400 0.006 0.000 0.805 81 E CB -0.280 29.422 29.700 0.004 0.000 0.744 81 E HN 0.418 nan 8.360 nan 0.000 0.451 82 L N -0.957 120.272 121.223 0.010 0.000 2.599 82 L HA 0.083 4.425 4.340 0.002 0.000 0.230 82 L C 1.450 178.329 176.870 0.014 0.000 1.141 82 L CA 0.488 55.334 54.840 0.012 0.000 0.877 82 L CB 0.262 42.328 42.059 0.012 0.000 1.009 82 L HN 0.390 nan 8.230 nan 0.000 0.447 83 G N -1.177 107.632 108.800 0.015 0.000 2.421 83 G HA2 -0.201 3.760 3.960 0.002 0.000 0.188 83 G HA3 -0.201 3.760 3.960 0.002 0.000 0.188 83 G C 0.188 175.101 174.900 0.021 0.000 1.001 83 G CA -0.308 44.802 45.100 0.017 0.000 0.693 83 G HN -0.027 nan 8.290 nan 0.000 0.479 84 V N 3.272 123.201 119.914 0.025 0.000 2.529 84 V HA 0.326 4.448 4.120 0.002 0.000 0.292 84 V C -1.508 174.603 176.094 0.028 0.000 1.028 84 V CA -0.788 61.531 62.300 0.032 0.000 1.074 84 V CB 0.881 32.727 31.823 0.039 0.000 0.958 84 V HN 0.151 nan 8.190 nan 0.000 0.481 85 P HA 0.044 nan 4.420 nan 0.000 0.262 85 P C 0.689 178.005 177.300 0.026 0.000 1.182 85 P CA 0.359 63.475 63.100 0.027 0.000 0.761 85 P CB 0.719 32.438 31.700 0.031 0.000 0.795 86 A N 4.680 127.510 122.820 0.016 0.000 1.917 86 A HA -0.247 4.075 4.320 0.002 0.000 0.219 86 A C 1.774 179.364 177.584 0.011 0.000 1.182 86 A CA 2.169 54.211 52.037 0.008 0.000 0.633 86 A CB -1.216 17.784 19.000 -0.001 0.000 0.819 86 A HN 0.685 nan 8.150 nan 0.000 0.448 87 D N -1.194 119.216 120.400 0.017 0.000 2.310 87 D HA -0.134 4.508 4.640 0.002 0.000 0.212 87 D C 1.191 177.520 176.300 0.048 0.000 0.965 87 D CA 0.911 54.925 54.000 0.023 0.000 0.879 87 D CB -0.201 40.613 40.800 0.024 0.000 0.921 87 D HN 0.304 nan 8.370 nan 0.000 0.510 88 K N 0.444 120.880 120.400 0.059 0.000 2.393 88 K HA 0.129 4.450 4.320 0.002 0.000 0.193 88 K C 0.324 176.996 176.600 0.120 0.000 1.026 88 K CA -0.068 56.276 56.287 0.094 0.000 1.064 88 K CB 1.338 33.888 32.500 0.082 0.000 0.833 88 K HN 0.104 nan 8.250 nan 0.000 0.521 89 V N 1.568 121.529 119.914 0.078 0.000 2.409 89 V HA 0.392 4.513 4.120 0.002 0.000 0.291 89 V C -1.208 174.890 176.094 0.006 0.000 1.020 89 V CA -0.841 61.505 62.300 0.076 0.000 0.848 89 V CB 1.302 33.158 31.823 0.055 0.000 0.990 89 V HN 0.097 nan 8.190 nan 0.000 0.430 90 R N 4.792 125.282 120.500 -0.017 0.000 2.686 90 R HA 0.846 5.187 4.340 0.002 0.000 0.286 90 R C -0.743 175.433 176.300 -0.208 0.000 0.969 90 R CA -0.366 55.609 56.100 -0.209 0.000 0.898 90 R CB 2.231 32.310 30.300 -0.369 0.000 1.183 90 R HN 0.843 nan 8.270 nan 0.000 0.456 91 A N 3.016 125.614 122.820 -0.369 0.000 2.324 91 A HA 0.784 5.106 4.320 0.002 0.000 0.330 91 A C -1.148 176.125 177.584 -0.519 0.000 1.165 91 A CA -0.411 51.476 52.037 -0.250 0.000 0.813 91 A CB 0.493 19.398 19.000 -0.158 0.000 1.197 91 A HN 0.581 nan 8.150 nan 0.000 0.484 92 F N 0.883 120.776 119.950 -0.095 0.000 2.565 92 F HA 0.577 5.105 4.527 0.002 0.000 0.313 92 F C -0.248 175.496 175.800 -0.094 0.000 1.091 92 F CA -0.723 57.225 58.000 -0.087 0.000 0.915 92 F CB 2.656 41.577 39.000 -0.133 0.000 1.208 92 F HN 0.304 nan 8.300 nan 0.000 0.453 93 V N 3.476 123.474 119.914 0.140 0.000 2.531 93 V HA 0.554 4.676 4.120 0.002 0.000 0.301 93 V C -0.694 175.523 176.094 0.205 0.000 1.034 93 V CA -0.905 61.481 62.300 0.144 0.000 0.865 93 V CB 1.879 33.776 31.823 0.123 0.000 0.995 93 V HN 0.568 nan 8.190 nan 0.000 0.424 94 K N 2.573 123.066 120.400 0.154 0.000 2.464 94 K HA 0.626 4.947 4.320 0.002 0.000 0.253 94 K C -0.026 176.386 176.600 -0.313 0.000 0.933 94 K CA -0.460 55.842 56.287 0.024 0.000 0.801 94 K CB 2.662 35.143 32.500 -0.030 0.000 1.271 94 K HN 0.832 nan 8.250 nan 0.000 0.430 95 G N -0.024 108.416 108.800 -0.601 0.000 2.377 95 G HA2 0.654 4.615 3.960 0.002 0.000 0.299 95 G HA3 0.654 4.615 3.960 0.002 0.000 0.299 95 G C -0.030 174.594 174.900 -0.460 0.000 1.150 95 G CA 0.123 44.537 45.100 -1.144 0.000 0.847 95 G HN 0.702 nan 8.290 nan 0.000 0.501 96 G N 0.785 109.439 108.800 -0.244 0.000 2.350 96 G HA2 0.168 4.130 3.960 0.002 0.000 0.282 96 G HA3 0.168 4.130 3.960 0.002 0.000 0.282 96 G C -0.768 174.121 174.900 -0.018 0.000 1.314 96 G CA -1.209 43.885 45.100 -0.010 0.000 0.915 96 G HN 0.732 nan 8.290 nan 0.000 0.499 97 R N 0.975 121.475 120.500 -0.000 0.000 2.401 97 R HA 0.277 4.618 4.340 0.002 0.000 0.299 97 R C -1.696 174.593 176.300 -0.018 0.000 1.064 97 R CA -1.068 55.025 56.100 -0.012 0.000 1.000 97 R CB 1.278 31.575 30.300 -0.005 0.000 0.973 97 R HN 0.195 nan 8.270 nan 0.000 0.438 98 P HA -0.159 nan 4.420 nan 0.000 0.214 98 P C 0.890 178.182 177.300 -0.012 0.000 1.163 98 P CA 1.315 64.403 63.100 -0.020 0.000 0.883 98 P CB 0.265 31.959 31.700 -0.010 0.000 0.788 99 S N -0.357 115.340 115.700 -0.004 0.000 2.353 99 S HA -0.180 4.291 4.470 0.002 0.000 0.222 99 S C 1.893 176.499 174.600 0.010 0.000 1.035 99 S CA 1.375 59.577 58.200 0.002 0.000 1.025 99 S CB -0.770 62.432 63.200 0.003 0.000 0.902 99 S HN 0.194 nan 8.310 nan 0.000 0.440 100 R N 0.616 121.121 120.500 0.008 0.000 2.092 100 R HA -0.019 4.322 4.340 0.002 0.000 0.231 100 R C 2.470 178.783 176.300 0.021 0.000 1.119 100 R CA 1.614 57.722 56.100 0.014 0.000 0.970 100 R CB -0.936 29.369 30.300 0.010 0.000 0.864 100 R HN 0.336 nan 8.270 nan 0.000 0.440 101 T N 1.617 116.177 114.554 0.011 0.000 2.746 101 T HA -0.065 4.287 4.350 0.002 0.000 0.267 101 T C 1.967 176.696 174.700 0.048 0.000 1.039 101 T CA 1.096 63.206 62.100 0.017 0.000 1.142 101 T CB -0.136 68.717 68.868 -0.024 0.000 0.866 101 T HN 0.126 nan 8.240 nan 0.000 0.444 102 I N 0.718 121.302 120.570 0.023 0.000 2.179 102 I HA -0.161 4.011 4.170 0.002 0.000 0.242 102 I C 2.489 178.669 176.117 0.104 0.000 1.088 102 I CA 0.977 62.302 61.300 0.042 0.000 1.357 102 I CB -0.446 37.559 38.000 0.009 0.000 1.051 102 I HN 0.075 nan 8.210 nan 0.000 0.409 103 V N 0.767 120.726 119.914 0.075 0.000 2.343 103 V HA -0.283 3.839 4.120 0.002 0.000 0.247 103 V C 2.555 178.699 176.094 0.083 0.000 1.051 103 V CA 1.916 64.267 62.300 0.085 0.000 1.036 103 V CB -0.736 31.121 31.823 0.058 0.000 0.654 103 V HN 0.366 nan 8.190 nan 0.000 0.451 104 R N -1.073 119.466 120.500 0.066 0.000 2.075 104 R HA -0.129 4.212 4.340 0.002 0.000 0.232 104 R C 2.210 178.534 176.300 0.041 0.000 1.126 104 R CA 1.809 57.929 56.100 0.034 0.000 0.963 104 R CB -0.500 29.818 30.300 0.029 0.000 0.858 104 R HN 0.524 nan 8.270 nan 0.000 0.435 105 F N 1.385 121.304 119.950 -0.052 0.000 2.134 105 F HA -0.179 4.349 4.527 0.002 0.000 0.299 105 F C 2.270 178.027 175.800 -0.071 0.000 1.097 105 F CA 1.451 59.406 58.000 -0.074 0.000 1.264 105 F CB -0.267 38.684 39.000 -0.082 0.000 1.001 105 F HN 0.007 nan 8.300 nan 0.000 0.479 106 A N 0.758 123.678 122.820 0.166 0.000 1.908 106 A HA -0.217 4.105 4.320 0.002 0.000 0.218 106 A C 2.424 179.995 177.584 -0.022 0.000 1.181 106 A CA 1.695 53.802 52.037 0.117 0.000 0.627 106 A CB -0.808 18.325 19.000 0.221 0.000 0.818 106 A HN 0.405 nan 8.150 nan 0.000 0.445 107 R N 0.135 120.534 120.500 -0.169 0.000 2.062 107 R HA -0.104 4.237 4.340 0.002 0.000 0.231 107 R C 2.225 178.321 176.300 -0.340 0.000 1.136 107 R CA 1.978 57.785 56.100 -0.489 0.000 0.948 107 R CB -0.509 29.578 30.300 -0.355 0.000 0.845 107 R HN 0.591 nan 8.270 nan 0.000 0.430 108 K N 0.054 120.297 120.400 -0.261 0.000 2.026 108 K HA -0.098 4.223 4.320 0.002 0.000 0.208 108 K C 1.734 178.163 176.600 -0.286 0.000 1.048 108 K CA 1.169 57.310 56.287 -0.244 0.000 0.929 108 K CB 0.029 32.395 32.500 -0.224 0.000 0.713 108 K HN 0.015 nan 8.250 nan 0.000 0.439 109 R N 1.039 121.289 120.500 -0.416 0.000 2.313 109 R HA 0.020 4.361 4.340 0.002 0.000 0.199 109 R C -0.290 175.835 176.300 -0.291 0.000 0.958 109 R CA 0.350 56.205 56.100 -0.409 0.000 1.047 109 R CB -0.258 29.630 30.300 -0.686 0.000 0.955 109 R HN 0.367 nan 8.270 nan 0.000 0.481 110 E N -0.183 119.886 120.200 -0.219 0.000 2.320 110 E HA -0.199 4.152 4.350 0.002 0.000 0.234 110 E C -0.678 175.882 176.600 -0.067 0.000 1.183 110 E CA 0.270 56.602 56.400 -0.112 0.000 0.713 110 E CB -2.019 27.624 29.700 -0.094 0.000 1.226 110 E HN 0.276 nan 8.360 nan 0.000 0.382 111 C N 1.208 120.483 119.300 -0.042 0.000 2.637 111 C HA 0.082 4.543 4.460 0.002 0.000 0.418 111 C C 1.591 176.610 174.990 0.047 0.000 1.319 111 C CA 0.232 59.226 59.018 -0.041 0.000 1.949 111 C CB 0.213 27.933 27.740 -0.032 0.000 2.639 111 C HN 0.526 nan 8.230 nan 0.000 0.594 112 D N 0.419 120.825 120.400 0.011 0.000 2.398 112 D HA 0.324 4.965 4.640 0.002 0.000 0.210 112 D C -0.262 176.036 176.300 -0.003 0.000 1.094 112 D CA 0.030 54.054 54.000 0.040 0.000 0.839 112 D CB 0.031 40.920 40.800 0.148 0.000 0.963 112 D HN 0.323 nan 8.370 nan 0.000 0.506 113 L N 0.078 121.218 121.223 -0.138 0.000 2.505 113 L HA 0.527 4.868 4.340 0.002 0.000 0.259 113 L C -1.866 174.886 176.870 -0.195 0.000 0.952 113 L CA -0.925 53.730 54.840 -0.309 0.000 0.840 113 L CB 2.439 44.036 42.059 -0.770 0.000 1.358 113 L HN -0.169 nan 8.230 nan 0.000 0.409 114 V N 4.590 124.404 119.914 -0.166 0.000 2.495 114 V HA 0.650 4.771 4.120 0.002 0.000 0.298 114 V C -0.733 175.296 176.094 -0.109 0.000 1.031 114 V CA -0.682 61.562 62.300 -0.093 0.000 0.871 114 V CB 1.958 33.754 31.823 -0.046 0.000 0.988 114 V HN 0.505 nan 8.190 nan 0.000 0.432 115 V N 6.521 126.386 119.914 -0.082 0.000 2.378 115 V HA 0.582 4.704 4.120 0.002 0.000 0.288 115 V C -0.332 175.738 176.094 -0.040 0.000 1.016 115 V CA -0.402 61.855 62.300 -0.072 0.000 0.840 115 V CB 1.593 33.372 31.823 -0.074 0.000 0.994 115 V HN 0.754 nan 8.190 nan 0.000 0.431 116 I N 2.656 123.205 120.570 -0.035 0.000 2.730 116 I HA 0.810 4.982 4.170 0.002 0.000 0.298 116 I C 0.771 176.877 176.117 -0.018 0.000 1.089 116 I CA -0.430 60.856 61.300 -0.023 0.000 1.041 116 I CB 2.076 40.064 38.000 -0.020 0.000 1.235 116 I HN 0.719 nan 8.210 nan 0.000 0.423 117 G N 3.591 112.383 108.800 -0.013 0.000 2.491 117 G HA2 0.371 4.332 3.960 0.002 0.000 0.242 117 G HA3 0.371 4.332 3.960 0.002 0.000 0.242 117 G C 0.730 175.626 174.900 -0.007 0.000 1.266 117 G CA 0.232 45.327 45.100 -0.009 0.000 0.844 117 G HN 0.927 nan 8.290 nan 0.000 0.571 118 A N 1.438 124.255 122.820 -0.006 0.000 1.930 118 A HA 0.100 4.421 4.320 0.002 0.000 0.217 118 A C 1.343 178.926 177.584 -0.002 0.000 1.175 118 A CA 1.160 53.195 52.037 -0.004 0.000 0.627 118 A CB -0.076 18.922 19.000 -0.003 0.000 0.815 118 A HN 0.677 nan 8.150 nan 0.000 0.443 119 Q N -2.957 116.843 119.800 -0.000 0.000 2.496 119 Q HA 0.561 4.903 4.340 0.002 0.000 0.286 119 Q C 0.087 176.089 176.000 0.004 0.000 1.103 119 Q CA -0.285 55.520 55.803 0.003 0.000 0.813 119 Q CB 2.113 30.853 28.738 0.004 0.000 1.444 119 Q HN 0.348 nan 8.270 nan 0.000 0.443 120 G N -0.817 107.987 108.800 0.008 0.000 3.253 120 G HA2 0.189 4.150 3.960 0.002 0.000 0.175 120 G HA3 0.189 4.150 3.960 0.002 0.000 0.175 120 G C 0.619 175.530 174.900 0.018 0.000 1.098 120 G CA 0.274 45.381 45.100 0.012 0.000 0.790 120 G HN 0.626 nan 8.290 nan 0.000 0.648 121 T N -1.042 113.528 114.554 0.027 0.000 2.962 121 T HA -0.062 4.290 4.350 0.002 0.000 0.270 121 T C 1.184 175.900 174.700 0.027 0.000 1.088 121 T CA 1.449 63.571 62.100 0.036 0.000 1.127 121 T CB -0.138 68.763 68.868 0.055 0.000 0.883 121 T HN 0.218 nan 8.240 nan 0.000 0.493 122 N N 1.898 120.610 118.700 0.021 0.000 2.313 122 N HA 0.235 4.977 4.740 0.002 0.000 0.207 122 N C 0.797 176.314 175.510 0.011 0.000 1.141 122 N CA 0.061 53.120 53.050 0.015 0.000 0.830 122 N CB 0.203 38.697 38.487 0.012 0.000 1.008 122 N HN 0.614 nan 8.380 nan 0.000 0.481 123 G N 0.735 109.542 108.800 0.012 0.000 2.544 123 G HA2 0.309 4.270 3.960 0.002 0.000 0.242 123 G HA3 0.309 4.270 3.960 0.002 0.000 0.242 123 G C -0.018 174.887 174.900 0.008 0.000 1.247 123 G CA -0.066 45.039 45.100 0.009 0.000 0.840 123 G HN 0.284 nan 8.290 nan 0.000 0.578 124 D N -1.603 118.801 120.400 0.006 0.000 2.921 124 D HA 0.527 5.169 4.640 0.002 0.000 0.329 124 D C 1.134 177.437 176.300 0.004 0.000 1.293 124 D CA -0.026 53.977 54.000 0.005 0.000 0.964 124 D CB 0.260 41.063 40.800 0.005 0.000 1.435 124 D HN 0.487 nan 8.370 nan 0.000 0.548 125 K N -0.122 120.281 120.400 0.004 0.000 2.283 125 K HA 0.141 4.463 4.320 0.002 0.000 0.202 125 K C 1.306 177.908 176.600 0.003 0.000 1.048 125 K CA 1.241 57.530 56.287 0.003 0.000 0.948 125 K CB -0.687 31.815 32.500 0.003 0.000 0.742 125 K HN 0.462 nan 8.250 nan 0.000 0.458 126 S N -0.602 115.100 115.700 0.003 0.000 2.589 126 S HA 0.360 4.832 4.470 0.002 0.000 0.265 126 S C 0.682 175.284 174.600 0.002 0.000 1.342 126 S CA -0.446 57.755 58.200 0.002 0.000 1.005 126 S CB 0.349 63.551 63.200 0.002 0.000 0.909 126 S HN 0.359 nan 8.310 nan 0.000 0.555 127 L N 2.681 123.905 121.223 0.002 0.000 2.848 127 L HA 0.288 4.630 4.340 0.002 0.000 0.240 127 L C -0.410 176.460 176.870 0.001 0.000 1.232 127 L CA -0.447 54.394 54.840 0.001 0.000 1.031 127 L CB -0.432 41.628 42.059 0.001 0.000 1.338 127 L HN 0.529 nan 8.230 nan 0.000 0.509 128 L N -0.934 120.290 121.223 0.001 0.000 2.360 128 L HA 0.367 4.709 4.340 0.002 0.000 0.276 128 L C -0.178 176.693 176.870 0.001 0.000 1.121 128 L CA -0.195 54.646 54.840 0.001 0.000 0.845 128 L CB 0.172 42.232 42.059 0.001 0.000 1.143 128 L HN -0.097 nan 8.230 nan 0.000 0.452 129 L N 4.023 125.246 121.223 0.000 0.000 2.455 129 L HA 0.506 4.848 4.340 0.002 0.000 0.272 129 L C 1.034 177.904 176.870 0.000 0.000 1.174 129 L CA 0.751 55.591 54.840 -0.000 0.000 0.869 129 L CB 0.445 42.503 42.059 -0.001 0.000 1.130 129 L HN 0.913 nan 8.230 nan 0.000 0.474 130 G N 2.756 111.557 108.800 0.000 0.000 2.554 130 G HA2 0.223 4.185 3.960 0.002 0.000 0.238 130 G HA3 0.223 4.185 3.960 0.002 0.000 0.238 130 G C 0.863 175.764 174.900 0.001 0.000 1.259 130 G CA 0.151 45.252 45.100 0.001 0.000 0.843 130 G HN 0.975 nan 8.290 nan 0.000 0.582 131 S N 0.619 116.320 115.700 0.001 0.000 2.383 131 S HA -0.147 4.325 4.470 0.002 0.000 0.227 131 S C 2.192 176.792 174.600 0.000 0.000 1.026 131 S CA 1.268 59.468 58.200 0.001 0.000 0.981 131 S CB -0.248 62.953 63.200 0.000 0.000 0.818 131 S HN 0.304 nan 8.310 nan 0.000 0.472 132 V N 2.588 122.502 119.914 0.000 0.000 2.379 132 V HA -0.029 4.093 4.120 0.002 0.000 0.245 132 V C 3.146 179.239 176.094 -0.001 0.000 1.044 132 V CA 1.422 63.721 62.300 -0.000 0.000 1.036 132 V CB -1.547 30.276 31.823 -0.001 0.000 0.664 132 V HN 0.634 nan 8.190 nan 0.000 0.453 133 A N -0.406 122.412 122.820 -0.002 0.000 1.892 133 A HA -0.360 3.961 4.320 0.002 0.000 0.218 133 A C 2.278 179.860 177.584 -0.003 0.000 1.188 133 A CA 2.464 54.499 52.037 -0.004 0.000 0.631 133 A CB -0.652 18.345 19.000 -0.005 0.000 0.822 133 A HN 0.609 nan 8.150 nan 0.000 0.447 134 Q N -0.653 119.145 119.800 -0.002 0.000 2.061 134 Q HA -0.223 4.119 4.340 0.002 0.000 0.204 134 Q C 2.304 178.304 176.000 0.000 0.000 0.984 134 Q CA 1.879 57.682 55.803 -0.001 0.000 0.846 134 Q CB -0.086 28.652 28.738 -0.000 0.000 0.902 134 Q HN 0.695 nan 8.270 nan 0.000 0.421 135 R N -0.715 119.786 120.500 0.001 0.000 2.090 135 R HA -0.053 4.289 4.340 0.002 0.000 0.228 135 R C 2.353 178.656 176.300 0.006 0.000 1.110 135 R CA 1.228 57.330 56.100 0.004 0.000 0.973 135 R CB -0.117 30.185 30.300 0.004 0.000 0.869 135 R HN 0.127 nan 8.270 nan 0.000 0.440 136 V N 1.059 120.976 119.914 0.005 0.000 2.307 136 V HA -0.216 3.906 4.120 0.002 0.000 0.245 136 V C 2.402 178.498 176.094 0.003 0.000 1.045 136 V CA 1.971 64.276 62.300 0.008 0.000 1.024 136 V CB -0.693 31.133 31.823 0.005 0.000 0.651 136 V HN 0.404 nan 8.190 nan 0.000 0.449 137 A N 0.448 123.267 122.820 -0.003 0.000 1.978 137 A HA -0.109 4.213 4.320 0.002 0.000 0.220 137 A C 2.346 179.928 177.584 -0.004 0.000 1.170 137 A CA 2.009 54.042 52.037 -0.008 0.000 0.636 137 A CB -1.011 17.984 19.000 -0.008 0.000 0.810 137 A HN 0.549 nan 8.150 nan 0.000 0.448 138 G N -0.865 107.936 108.800 0.001 0.000 2.453 138 G HA2 0.016 3.978 3.960 0.002 0.000 0.215 138 G HA3 0.016 3.978 3.960 0.002 0.000 0.215 138 G C 1.705 176.610 174.900 0.009 0.000 1.147 138 G CA 1.451 46.554 45.100 0.004 0.000 0.802 138 G HN 0.861 nan 8.290 nan 0.000 0.535 139 S N -0.418 115.290 115.700 0.014 0.000 2.512 139 S HA 0.603 5.075 4.470 0.002 0.000 0.216 139 S C 1.225 175.849 174.600 0.041 0.000 1.006 139 S CA 0.488 58.703 58.200 0.024 0.000 0.915 139 S CB 0.305 63.519 63.200 0.022 0.000 0.824 139 S HN 0.505 nan 8.310 nan 0.000 0.497 140 A N 3.302 126.143 122.820 0.036 0.000 2.498 140 A HA 0.308 4.629 4.320 0.002 0.000 0.239 140 A C 1.361 178.980 177.584 0.059 0.000 1.068 140 A CA 0.244 52.317 52.037 0.060 0.000 0.766 140 A CB -0.140 18.868 19.000 0.014 0.000 1.003 140 A HN 0.676 nan 8.150 nan 0.000 0.497 141 H N 0.391 119.459 119.070 -0.003 0.000 2.495 141 H HA -0.017 4.540 4.556 0.003 0.000 0.287 141 H C 0.698 176.027 175.328 0.002 0.000 1.033 141 H CA 1.025 57.071 56.048 -0.003 0.000 1.307 141 H CB -1.148 28.608 29.762 -0.010 0.000 1.401 141 H HN 0.785 nan 8.280 nan 0.000 0.555 142 C N 0.032 118.926 119.300 -0.677 0.000 2.668 142 C HA 0.710 5.171 4.460 0.002 0.000 0.355 142 C C -2.537 172.324 174.990 -0.215 0.000 1.277 142 C CA -2.309 56.397 59.018 -0.520 0.000 1.787 142 C CB 1.775 29.111 27.740 -0.673 0.000 2.233 142 C HN 0.102 nan 8.230 nan 0.000 0.495 143 P HA 0.324 nan 4.420 nan 0.000 0.269 143 P C -0.919 176.320 177.300 -0.103 0.000 1.209 143 P CA 0.060 63.120 63.100 -0.067 0.000 0.776 143 P CB 0.383 32.089 31.700 0.010 0.000 0.876 144 V N 4.215 124.085 119.914 -0.074 0.000 2.376 144 V HA 0.194 4.315 4.120 0.002 0.000 0.287 144 V C -0.144 175.911 176.094 -0.065 0.000 1.015 144 V CA -0.691 61.565 62.300 -0.074 0.000 0.834 144 V CB 1.441 33.237 31.823 -0.046 0.000 1.001 144 V HN 0.363 nan 8.190 nan 0.000 0.428 145 L N 7.223 128.393 121.223 -0.088 0.000 2.283 145 L HA 0.454 4.796 4.340 0.002 0.000 0.287 145 L C -0.152 176.690 176.870 -0.047 0.000 1.073 145 L CA 0.453 55.252 54.840 -0.068 0.000 0.822 145 L CB 1.142 43.144 42.059 -0.095 0.000 1.186 145 L HN 0.454 nan 8.230 nan 0.000 0.436 146 V N 6.722 126.618 119.914 -0.030 0.000 2.348 146 V HA 0.376 4.498 4.120 0.002 0.000 0.270 146 V C 0.392 176.476 176.094 -0.016 0.000 1.037 146 V CA -0.400 61.888 62.300 -0.021 0.000 0.872 146 V CB 1.172 32.986 31.823 -0.015 0.000 1.002 146 V HN 0.586 nan 8.190 nan 0.000 0.464 147 V N 0.000 119.905 119.914 -0.016 0.000 2.409 147 V HA 0.000 4.121 4.120 0.002 0.000 0.244 147 V CA 0.000 62.293 62.300 -0.011 0.000 1.235 147 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 147 V HN 0.000 nan 8.190 nan 0.000 0.556