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 3pyo_1_K DATA FIRST_RESID 1 DATA SEQUENCE MIQPQTYLEV ADNTGARKIM CIRVLKGSNA KYATVGDVIV ASVKEAIPRG DATA SEQUENCE AVKEGDVVKA VVVRTKKEVK RPDGSAIRFD DNAAVIINNQ LEPRGTRVFG DATA SEQUENCE PVARELREKG FMKIVSLAPE VL 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 0.000 176.361 176.300 0.102 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.526 32.600 -0.124 0.000 1.302 2 I N 3.356 124.000 120.570 0.123 0.000 2.428 2 I HA 0.570 4.740 4.170 -0.000 0.000 0.296 2 I C 0.042 176.242 176.117 0.138 0.000 0.985 2 I CA 0.345 61.710 61.300 0.109 0.000 1.260 2 I CB 1.740 39.777 38.000 0.063 0.000 1.389 2 I HN 0.734 nan 8.210 nan 0.000 0.484 3 Q N 5.563 125.425 119.800 0.105 0.000 2.565 3 Q HA 0.562 4.902 4.340 -0.000 0.000 0.294 3 Q C -2.669 173.353 176.000 0.036 0.000 1.005 3 Q CA -1.626 54.214 55.803 0.062 0.000 0.771 3 Q CB 1.604 30.387 28.738 0.074 0.000 1.486 3 Q HN 0.133 nan 8.270 nan 0.000 0.422 4 P HA -0.323 nan 4.420 nan 0.000 0.216 4 P C 0.859 178.176 177.300 0.029 0.000 1.062 4 P CA 2.051 65.155 63.100 0.006 0.000 0.995 4 P CB 0.102 31.799 31.700 -0.004 0.000 0.762 5 Q N -1.950 117.879 119.800 0.049 0.000 2.444 5 Q HA 0.051 4.391 4.340 -0.000 0.000 0.206 5 Q C -0.095 175.990 176.000 0.143 0.000 0.948 5 Q CA 0.453 56.307 55.803 0.085 0.000 0.946 5 Q CB -0.919 27.866 28.738 0.079 0.000 1.027 5 Q HN 0.188 nan 8.270 nan 0.000 0.513 6 T N 1.311 115.933 114.554 0.112 0.000 2.867 6 T HA -0.024 4.326 4.350 -0.000 0.000 0.297 6 T C -0.600 174.212 174.700 0.185 0.000 0.989 6 T CA 0.204 62.388 62.100 0.141 0.000 1.159 6 T CB 0.047 68.971 68.868 0.093 0.000 0.928 6 T HN 0.057 nan 8.240 nan 0.000 0.538 7 Y N 3.415 123.716 120.300 0.001 0.000 2.319 7 Y HA 0.347 4.897 4.550 -0.000 0.000 0.328 7 Y C 0.174 176.067 175.900 -0.012 0.000 1.133 7 Y CA -0.993 57.104 58.100 -0.006 0.000 1.265 7 Y CB 0.544 39.002 38.460 -0.005 0.000 1.218 7 Y HN 0.290 nan 8.280 nan 0.000 0.508 8 L N 3.020 124.261 121.223 0.030 0.000 2.342 8 L HA 0.393 4.733 4.340 -0.000 0.000 0.271 8 L C -0.045 176.814 176.870 -0.019 0.000 1.008 8 L CA -1.306 53.532 54.840 -0.003 0.000 0.818 8 L CB 1.601 43.630 42.059 -0.050 0.000 1.296 8 L HN 0.548 nan 8.230 nan 0.000 0.427 9 E N 0.447 120.632 120.200 -0.025 0.000 2.343 9 E HA 0.350 4.700 4.350 -0.000 0.000 0.269 9 E C -0.920 175.621 176.600 -0.098 0.000 1.047 9 E CA -0.223 56.150 56.400 -0.045 0.000 0.874 9 E CB 1.340 31.014 29.700 -0.043 0.000 1.033 9 E HN 0.275 nan 8.360 nan 0.000 0.409 10 V N 4.069 123.916 119.914 -0.111 0.000 2.383 10 V HA 0.315 4.435 4.120 -0.000 0.000 0.275 10 V C 0.867 176.804 176.094 -0.262 0.000 1.036 10 V CA 0.287 62.491 62.300 -0.159 0.000 0.889 10 V CB 1.048 32.794 31.823 -0.127 0.000 0.985 10 V HN 0.895 nan 8.190 nan 0.000 0.459 11 A N 3.812 126.446 122.820 -0.310 0.000 2.072 11 A HA 0.077 4.397 4.320 -0.000 0.000 0.216 11 A C 0.876 178.038 177.584 -0.703 0.000 1.156 11 A CA 0.734 52.497 52.037 -0.456 0.000 0.701 11 A CB -0.271 18.528 19.000 -0.335 0.000 0.816 11 A HN 0.897 nan 8.150 nan 0.000 0.458 12 D N -1.131 118.984 120.400 -0.475 0.000 2.549 12 D HA 0.233 4.873 4.640 -0.000 0.000 0.270 12 D C 0.113 176.273 176.300 -0.235 0.000 1.181 12 D CA -0.307 53.473 54.000 -0.367 0.000 1.070 12 D CB -0.055 40.644 40.800 -0.167 0.000 1.154 12 D HN 0.111 nan 8.370 nan 0.000 0.602 13 N N -2.008 116.708 118.700 0.027 0.000 2.313 13 N HA 0.017 4.757 4.740 -0.000 0.000 0.207 13 N C 0.509 176.055 175.510 0.060 0.000 1.141 13 N CA -0.219 52.924 53.050 0.156 0.000 0.830 13 N CB -0.138 38.481 38.487 0.221 0.000 1.008 13 N HN 0.310 nan 8.380 nan 0.000 0.481 14 T N -0.727 113.829 114.554 0.002 0.000 2.918 14 T HA 0.015 4.365 4.350 -0.000 0.000 0.271 14 T C 1.516 176.218 174.700 0.003 0.000 1.104 14 T CA 1.658 63.754 62.100 -0.007 0.000 1.114 14 T CB -0.427 68.421 68.868 -0.033 0.000 0.855 14 T HN 0.679 nan 8.240 nan 0.000 0.518 15 G N 0.495 109.303 108.800 0.014 0.000 2.278 15 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.210 15 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.210 15 G C 0.288 175.192 174.900 0.006 0.000 1.000 15 G CA -0.112 44.998 45.100 0.017 0.000 0.635 15 G HN 0.880 nan 8.290 nan 0.000 0.495 16 A N 0.138 122.951 122.820 -0.013 0.000 2.351 16 A HA 0.775 5.095 4.320 -0.000 0.000 0.257 16 A C 1.329 178.901 177.584 -0.021 0.000 1.087 16 A CA 0.616 52.639 52.037 -0.025 0.000 0.798 16 A CB 0.513 19.485 19.000 -0.047 0.000 1.033 16 A HN 0.235 nan 8.150 nan 0.000 0.488 17 R N -0.057 120.433 120.500 -0.017 0.000 2.276 17 R HA 0.226 4.566 4.340 -0.000 0.000 0.195 17 R C -0.374 175.917 176.300 -0.015 0.000 0.908 17 R CA 0.894 56.991 56.100 -0.004 0.000 1.083 17 R CB 0.228 30.540 30.300 0.021 0.000 1.182 17 R HN 0.753 nan 8.270 nan 0.000 0.608 18 K N 1.420 121.803 120.400 -0.028 0.000 2.535 18 K HA 0.354 4.674 4.320 -0.000 0.000 0.251 18 K C -0.916 175.588 176.600 -0.160 0.000 0.942 18 K CA -0.539 55.717 56.287 -0.051 0.000 0.798 18 K CB 2.591 35.120 32.500 0.049 0.000 1.267 18 K HN -0.065 nan 8.250 nan 0.000 0.434 19 I N 1.008 121.451 120.570 -0.213 0.000 2.465 19 I HA 0.437 4.607 4.170 -0.000 0.000 0.291 19 I C -0.575 175.294 176.117 -0.414 0.000 1.014 19 I CA -1.018 60.112 61.300 -0.283 0.000 1.093 19 I CB 1.599 39.496 38.000 -0.171 0.000 1.267 19 I HN 0.760 nan 8.210 nan 0.000 0.431 20 M N 6.835 126.087 119.600 -0.579 0.000 2.185 20 M HA 0.263 4.743 4.480 -0.000 0.000 0.357 20 M C 0.095 176.280 176.300 -0.191 0.000 1.260 20 M CA -0.034 54.983 55.300 -0.472 0.000 1.124 20 M CB 1.023 33.347 32.600 -0.461 0.000 1.600 20 M HN 0.977 nan 8.290 nan 0.000 0.467 21 C N 5.643 124.887 119.300 -0.093 0.000 2.741 21 C HA 0.087 4.547 4.460 -0.000 0.000 0.403 21 C C 1.365 176.331 174.990 -0.040 0.000 1.282 21 C CA -0.302 58.686 59.018 -0.050 0.000 2.053 21 C CB -0.169 27.564 27.740 -0.012 0.000 2.731 21 C HN 0.974 nan 8.230 nan 0.000 0.680 22 I N 1.353 121.903 120.570 -0.033 0.000 4.398 22 I HA 0.330 4.500 4.170 -0.000 0.000 0.310 22 I C 0.455 176.561 176.117 -0.018 0.000 1.232 22 I CA 0.589 61.874 61.300 -0.025 0.000 1.312 22 I CB -0.381 37.601 38.000 -0.030 0.000 1.347 22 I HN 0.729 nan 8.210 nan 0.000 0.454 23 R N 0.114 120.603 120.500 -0.019 0.000 2.633 23 R HA 0.340 4.680 4.340 -0.000 0.000 0.256 23 R C -1.654 174.638 176.300 -0.013 0.000 1.131 23 R CA -0.293 55.797 56.100 -0.017 0.000 0.994 23 R CB 1.393 31.683 30.300 -0.016 0.000 1.261 23 R HN -0.180 nan 8.270 nan 0.000 0.446 24 V N 6.312 126.218 119.914 -0.013 0.000 2.439 24 V HA 0.384 4.504 4.120 -0.000 0.000 0.271 24 V C -0.351 175.743 176.094 -0.000 0.000 1.040 24 V CA -0.349 61.949 62.300 -0.003 0.000 1.002 24 V CB 0.587 32.409 31.823 -0.001 0.000 1.000 24 V HN 0.769 nan 8.190 nan 0.000 0.477 25 L N 8.172 129.400 121.223 0.008 0.000 2.283 25 L HA 0.489 4.829 4.340 -0.000 0.000 0.287 25 L C 0.245 177.127 176.870 0.021 0.000 1.073 25 L CA 0.306 55.154 54.840 0.012 0.000 0.822 25 L CB 0.361 42.430 42.059 0.017 0.000 1.186 25 L HN 0.941 nan 8.230 nan 0.000 0.436 26 K N 1.618 122.026 120.400 0.014 0.000 1.827 26 K HA 0.313 4.633 4.320 -0.000 0.000 0.258 26 K C 0.158 176.764 176.600 0.009 0.000 0.587 26 K CA -0.234 56.064 56.287 0.018 0.000 0.419 26 K CB 0.083 32.597 32.500 0.023 0.000 1.747 26 K HN 0.535 nan 8.250 nan 0.000 0.564 27 G N 0.456 109.261 108.800 0.008 0.000 2.680 27 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.274 27 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.274 27 G C 0.769 175.668 174.900 -0.003 0.000 1.292 27 G CA 0.557 45.659 45.100 0.004 0.000 1.007 27 G HN 0.579 nan 8.290 nan 0.000 0.578 28 S N -0.879 114.818 115.700 -0.004 0.000 2.537 28 S HA -0.101 4.369 4.470 -0.000 0.000 0.240 28 S C 0.921 175.513 174.600 -0.014 0.000 0.981 28 S CA 1.130 59.325 58.200 -0.007 0.000 0.948 28 S CB -0.263 62.933 63.200 -0.006 0.000 0.759 28 S HN 1.006 nan 8.310 nan 0.000 0.531 29 N N -0.110 118.579 118.700 -0.018 0.000 2.704 29 N HA 0.275 5.015 4.740 -0.000 0.000 0.226 29 N C -0.656 174.828 175.510 -0.042 0.000 1.368 29 N CA 0.024 53.056 53.050 -0.031 0.000 1.385 29 N CB -0.509 37.961 38.487 -0.028 0.000 1.500 29 N HN 0.307 nan 8.380 nan 0.000 0.580 30 A N 0.645 123.443 122.820 -0.037 0.000 2.477 30 A HA 0.319 4.639 4.320 -0.000 0.000 0.246 30 A C 1.092 178.611 177.584 -0.109 0.000 1.078 30 A CA -0.118 51.896 52.037 -0.040 0.000 0.770 30 A CB 0.597 19.592 19.000 -0.008 0.000 1.011 30 A HN 0.392 nan 8.150 nan 0.000 0.494 31 K N 0.551 120.843 120.400 -0.179 0.000 2.098 31 K HA 0.076 4.396 4.320 -0.000 0.000 0.203 31 K C -0.639 175.535 176.600 -0.711 0.000 1.051 31 K CA 1.228 57.205 56.287 -0.517 0.000 0.957 31 K CB -0.008 32.065 32.500 -0.712 0.000 0.738 31 K HN 0.779 nan 8.250 nan 0.000 0.447 32 Y N -1.265 119.042 120.300 0.012 0.000 2.609 32 Y HA 0.601 5.151 4.550 -0.000 0.000 0.342 32 Y C -0.876 175.033 175.900 0.014 0.000 1.058 32 Y CA -1.651 56.458 58.100 0.013 0.000 1.055 32 Y CB 1.831 40.300 38.460 0.015 0.000 1.292 32 Y HN -0.217 nan 8.280 nan 0.000 0.476 33 A N 0.918 123.849 122.820 0.184 0.000 2.353 33 A HA 0.681 5.001 4.320 -0.000 0.000 0.299 33 A C -0.534 177.105 177.584 0.091 0.000 1.089 33 A CA -0.555 51.546 52.037 0.106 0.000 0.736 33 A CB 1.516 20.554 19.000 0.063 0.000 1.195 33 A HN 0.689 nan 8.150 nan 0.000 0.447 34 T N 0.633 115.232 114.554 0.076 0.000 2.876 34 T HA 0.518 4.867 4.350 -0.000 0.000 0.277 34 T C 0.068 174.799 174.700 0.051 0.000 0.997 34 T CA -0.332 61.804 62.100 0.060 0.000 0.966 34 T CB 0.704 69.604 68.868 0.053 0.000 1.312 34 T HN 0.710 nan 8.240 nan 0.000 0.598 35 V N 1.720 121.668 119.914 0.057 0.000 2.644 35 V HA 0.352 4.472 4.120 -0.000 0.000 0.305 35 V C 1.780 177.906 176.094 0.053 0.000 1.053 35 V CA 1.388 63.718 62.300 0.049 0.000 1.186 35 V CB 0.045 31.921 31.823 0.088 0.000 0.895 35 V HN 1.277 nan 8.190 nan 0.000 0.490 36 G N 3.395 112.207 108.800 0.021 0.000 2.175 36 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.244 36 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.244 36 G C -0.149 174.828 174.900 0.128 0.000 0.982 36 G CA 0.046 45.199 45.100 0.088 0.000 0.641 36 G HN 0.693 nan 8.290 nan 0.000 0.527 37 D N 0.635 121.070 120.400 0.057 0.000 2.210 37 D HA 0.504 5.144 4.640 -0.000 0.000 0.249 37 D C 0.909 177.226 176.300 0.029 0.000 1.078 37 D CA 0.179 54.220 54.000 0.068 0.000 0.875 37 D CB 1.958 42.792 40.800 0.057 0.000 1.175 37 D HN 0.730 nan 8.370 nan 0.000 0.440 38 V N 0.359 120.313 119.914 0.067 0.000 2.509 38 V HA 0.667 4.787 4.120 -0.000 0.000 0.284 38 V C 0.286 176.391 176.094 0.018 0.000 1.047 38 V CA -0.640 61.683 62.300 0.038 0.000 0.952 38 V CB 0.805 32.687 31.823 0.098 0.000 0.988 38 V HN 0.491 nan 8.190 nan 0.000 0.469 39 I N 1.654 122.220 120.570 -0.007 0.000 2.802 39 I HA 0.763 4.933 4.170 -0.000 0.000 0.298 39 I C -0.578 175.527 176.117 -0.020 0.000 1.176 39 I CA -1.124 60.170 61.300 -0.011 0.000 1.025 39 I CB 2.167 40.157 38.000 -0.018 0.000 1.243 39 I HN 0.419 nan 8.210 nan 0.000 0.424 40 V N 3.919 123.823 119.914 -0.017 0.000 2.775 40 V HA 0.783 4.903 4.120 -0.000 0.000 0.299 40 V C 0.536 176.609 176.094 -0.036 0.000 1.062 40 V CA 0.300 62.585 62.300 -0.024 0.000 1.063 40 V CB 1.104 32.916 31.823 -0.018 0.000 0.994 40 V HN 1.016 nan 8.190 nan 0.000 0.483 41 A N 3.121 125.913 122.820 -0.046 0.000 2.565 41 A HA 0.623 4.943 4.320 -0.000 0.000 0.298 41 A C -0.568 176.972 177.584 -0.074 0.000 1.062 41 A CA -0.378 51.619 52.037 -0.066 0.000 0.723 41 A CB 1.684 20.635 19.000 -0.081 0.000 1.282 41 A HN 0.731 nan 8.150 nan 0.000 0.400 42 S N 0.782 116.429 115.700 -0.088 0.000 2.562 42 S HA 0.524 4.994 4.470 -0.000 0.000 0.275 42 S C -0.035 174.491 174.600 -0.123 0.000 1.281 42 S CA -0.332 57.816 58.200 -0.087 0.000 1.045 42 S CB 0.591 63.748 63.200 -0.072 0.000 0.962 42 S HN 1.139 nan 8.310 nan 0.000 0.503 43 V N 6.794 126.650 119.914 -0.096 0.000 2.470 43 V HA 0.234 4.354 4.120 -0.000 0.000 0.276 43 V C 1.003 177.035 176.094 -0.104 0.000 1.040 43 V CA -0.063 62.175 62.300 -0.104 0.000 1.008 43 V CB 1.057 32.840 31.823 -0.067 0.000 0.990 43 V HN 0.849 nan 8.190 nan 0.000 0.477 44 K N 3.471 123.781 120.400 -0.150 0.000 2.354 44 K HA 0.193 4.513 4.320 -0.000 0.000 0.194 44 K C 0.483 177.074 176.600 -0.015 0.000 1.038 44 K CA 0.321 56.545 56.287 -0.104 0.000 1.052 44 K CB 0.581 32.937 32.500 -0.240 0.000 0.861 44 K HN 0.969 nan 8.250 nan 0.000 0.535 45 E N -1.094 119.092 120.200 -0.023 0.000 2.388 45 E HA 0.588 4.938 4.350 -0.000 0.000 0.282 45 E C -1.804 174.794 176.600 -0.003 0.000 1.026 45 E CA -0.930 55.474 56.400 0.007 0.000 0.820 45 E CB 1.568 31.292 29.700 0.041 0.000 1.226 45 E HN -0.081 nan 8.360 nan 0.000 0.432 46 A N 2.442 125.264 122.820 0.003 0.000 2.594 46 A HA 0.612 4.932 4.320 -0.000 0.000 0.295 46 A C -1.211 176.379 177.584 0.010 0.000 1.071 46 A CA -0.803 51.236 52.037 0.002 0.000 0.685 46 A CB 1.077 20.073 19.000 -0.007 0.000 1.285 46 A HN 0.555 nan 8.150 nan 0.000 0.405 47 I N 1.680 122.258 120.570 0.015 0.000 2.892 47 I HA 0.254 4.424 4.170 -0.000 0.000 0.287 47 I C -1.851 174.273 176.117 0.012 0.000 1.205 47 I CA -1.151 60.160 61.300 0.018 0.000 1.409 47 I CB 0.152 38.167 38.000 0.025 0.000 1.367 47 I HN 0.423 nan 8.210 nan 0.000 0.597 48 P HA 0.048 nan 4.420 nan 0.000 0.266 48 P C -0.647 176.658 177.300 0.008 0.000 1.195 48 P CA -0.102 63.003 63.100 0.008 0.000 0.768 48 P CB 0.145 31.849 31.700 0.008 0.000 0.838 49 R N 0.092 120.595 120.500 0.005 0.000 3.358 49 R HA -0.206 4.134 4.340 -0.000 0.000 0.248 49 R C 0.458 176.762 176.300 0.006 0.000 0.981 49 R CA 0.696 56.799 56.100 0.005 0.000 0.662 49 R CB -2.615 27.688 30.300 0.004 0.000 1.037 49 R HN 0.546 nan 8.270 nan 0.000 0.460 50 G N -0.403 108.401 108.800 0.006 0.000 2.570 50 G HA2 0.391 4.351 3.960 -0.000 0.000 0.276 50 G HA3 0.391 4.351 3.960 -0.000 0.000 0.276 50 G C 1.153 176.056 174.900 0.004 0.000 1.346 50 G CA -0.090 45.015 45.100 0.008 0.000 1.034 50 G HN 0.388 nan 8.290 nan 0.000 0.512 51 A N -1.753 121.069 122.820 0.004 0.000 2.016 51 A HA 0.401 4.721 4.320 -0.000 0.000 0.217 51 A C 0.726 178.308 177.584 -0.004 0.000 1.162 51 A CA 0.940 52.978 52.037 0.001 0.000 0.662 51 A CB -0.027 18.974 19.000 0.002 0.000 0.812 51 A HN 0.514 nan 8.150 nan 0.000 0.450 52 V N 0.533 120.443 119.914 -0.007 0.000 2.638 52 V HA 0.401 4.521 4.120 -0.000 0.000 0.306 52 V C -0.775 175.312 176.094 -0.012 0.000 1.052 52 V CA -0.903 61.390 62.300 -0.012 0.000 0.885 52 V CB 1.955 33.766 31.823 -0.020 0.000 0.999 52 V HN 0.328 nan 8.190 nan 0.000 0.424 53 K N 1.814 122.206 120.400 -0.013 0.000 2.168 53 K HA 0.542 4.862 4.320 -0.000 0.000 0.239 53 K C 0.037 176.627 176.600 -0.016 0.000 0.999 53 K CA -0.738 55.543 56.287 -0.011 0.000 0.900 53 K CB 0.680 33.175 32.500 -0.007 0.000 1.111 53 K HN 0.656 nan 8.250 nan 0.000 0.452 54 E N 0.007 120.199 120.200 -0.013 0.000 2.437 54 E HA 0.125 4.475 4.350 -0.000 0.000 0.263 54 E C 0.680 177.269 176.600 -0.018 0.000 1.030 54 E CA 0.938 57.328 56.400 -0.017 0.000 0.934 54 E CB 0.188 29.884 29.700 -0.007 0.000 0.943 54 E HN 0.747 nan 8.360 nan 0.000 0.444 55 G N 2.835 111.620 108.800 -0.025 0.000 2.212 55 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.266 55 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.266 55 G C -0.265 174.621 174.900 -0.024 0.000 0.978 55 G CA 0.223 45.310 45.100 -0.023 0.000 0.632 55 G HN 0.588 nan 8.290 nan 0.000 0.537 56 D N 0.993 121.378 120.400 -0.026 0.000 2.382 56 D HA 0.405 5.045 4.640 -0.000 0.000 0.259 56 D C 0.739 177.019 176.300 -0.032 0.000 1.224 56 D CA 0.016 54.001 54.000 -0.025 0.000 0.894 56 D CB 1.432 42.218 40.800 -0.023 0.000 1.127 56 D HN 0.191 nan 8.370 nan 0.000 0.487 57 V N 3.663 123.560 119.914 -0.028 0.000 2.470 57 V HA 0.254 4.374 4.120 -0.000 0.000 0.276 57 V C 0.723 176.799 176.094 -0.029 0.000 1.040 57 V CA -0.277 62.005 62.300 -0.031 0.000 1.008 57 V CB 0.828 32.636 31.823 -0.024 0.000 0.990 57 V HN 0.389 nan 8.190 nan 0.000 0.477 58 V N 2.801 122.694 119.914 -0.035 0.000 3.141 58 V HA 0.705 4.825 4.120 -0.000 0.000 0.312 58 V C -0.650 175.425 176.094 -0.032 0.000 1.157 58 V CA -1.285 60.996 62.300 -0.032 0.000 1.041 58 V CB 2.333 34.133 31.823 -0.039 0.000 1.071 58 V HN 0.704 nan 8.190 nan 0.000 0.441 59 K N 1.382 121.767 120.400 -0.025 0.000 2.159 59 K HA 0.877 5.197 4.320 -0.000 0.000 0.266 59 K C -0.382 176.196 176.600 -0.037 0.000 0.975 59 K CA -0.123 56.151 56.287 -0.022 0.000 0.865 59 K CB 1.886 34.385 32.500 -0.003 0.000 1.087 59 K HN 1.196 nan 8.250 nan 0.000 0.446 60 A N 1.547 124.338 122.820 -0.049 0.000 2.569 60 A HA 0.659 4.979 4.320 -0.000 0.000 0.290 60 A C -1.667 175.852 177.584 -0.108 0.000 1.136 60 A CA -0.722 51.265 52.037 -0.084 0.000 0.710 60 A CB 2.041 20.985 19.000 -0.093 0.000 1.303 60 A HN 0.432 nan 8.150 nan 0.000 0.413 61 V N 1.444 121.248 119.914 -0.184 0.000 2.525 61 V HA 0.519 4.639 4.120 -0.000 0.000 0.299 61 V C -0.608 175.336 176.094 -0.250 0.000 1.034 61 V CA -0.524 61.615 62.300 -0.268 0.000 0.863 61 V CB 1.422 32.889 31.823 -0.593 0.000 0.999 61 V HN 0.909 nan 8.190 nan 0.000 0.423 62 V N 7.478 127.292 119.914 -0.166 0.000 2.617 62 V HA 0.073 4.193 4.120 -0.000 0.000 0.304 62 V C 1.244 177.245 176.094 -0.156 0.000 1.040 62 V CA 1.158 63.382 62.300 -0.127 0.000 1.149 62 V CB 1.090 32.879 31.823 -0.056 0.000 0.914 62 V HN 1.017 nan 8.190 nan 0.000 0.487 63 V N 1.864 121.677 119.914 -0.169 0.000 3.473 63 V HA 0.470 4.590 4.120 -0.000 0.000 0.253 63 V C 0.663 176.611 176.094 -0.242 0.000 1.340 63 V CA 0.064 62.248 62.300 -0.195 0.000 1.103 63 V CB 0.116 31.796 31.823 -0.238 0.000 0.881 63 V HN 0.761 nan 8.190 nan 0.000 0.451 64 R N 0.848 121.195 120.500 -0.254 0.000 2.698 64 R HA 0.711 5.051 4.340 -0.000 0.000 0.275 64 R C -1.011 175.287 176.300 -0.004 0.000 1.001 64 R CA 0.333 56.226 56.100 -0.346 0.000 0.896 64 R CB 2.346 32.170 30.300 -0.792 0.000 1.218 64 R HN 0.537 nan 8.270 nan 0.000 0.462 65 T N -1.762 112.954 114.554 0.270 0.000 2.896 65 T HA 0.300 4.650 4.350 -0.000 0.000 0.297 65 T C 0.307 175.128 174.700 0.203 0.000 1.108 65 T CA -0.951 61.257 62.100 0.181 0.000 1.004 65 T CB 2.321 71.266 68.868 0.130 0.000 1.159 65 T HN 0.449 nan 8.240 nan 0.000 0.499 66 K N 0.408 120.873 120.400 0.109 0.000 2.262 66 K HA 0.245 4.565 4.320 -0.000 0.000 0.200 66 K C 0.623 177.245 176.600 0.037 0.000 1.049 66 K CA 0.635 56.968 56.287 0.077 0.000 0.979 66 K CB -0.096 32.435 32.500 0.053 0.000 0.773 66 K HN 0.519 nan 8.250 nan 0.000 0.474 67 K N 2.657 123.073 120.400 0.027 0.000 2.276 67 K HA 0.034 4.354 4.320 -0.000 0.000 0.285 67 K C -0.830 175.764 176.600 -0.010 0.000 1.062 67 K CA -0.447 55.837 56.287 -0.006 0.000 0.918 67 K CB 0.557 33.041 32.500 -0.027 0.000 1.055 67 K HN 0.128 nan 8.250 nan 0.000 0.477 68 E N 3.396 123.575 120.200 -0.035 0.000 2.414 68 E HA 0.032 4.382 4.350 -0.000 0.000 0.263 68 E C -0.705 175.870 176.600 -0.043 0.000 1.000 68 E CA -0.275 56.090 56.400 -0.058 0.000 0.914 68 E CB 0.478 30.136 29.700 -0.070 0.000 0.948 68 E HN 0.217 nan 8.360 nan 0.000 0.444 69 V N 3.580 123.468 119.914 -0.044 0.000 2.465 69 V HA 0.174 4.294 4.120 -0.000 0.000 0.279 69 V C 0.635 176.712 176.094 -0.028 0.000 1.045 69 V CA -0.725 61.563 62.300 -0.020 0.000 0.938 69 V CB 0.762 32.589 31.823 0.008 0.000 0.986 69 V HN 0.526 nan 8.190 nan 0.000 0.467 70 K N 4.832 125.221 120.400 -0.018 0.000 2.276 70 K HA 0.449 4.769 4.320 -0.000 0.000 0.283 70 K C -0.246 176.349 176.600 -0.009 0.000 1.044 70 K CA -0.652 55.624 56.287 -0.018 0.000 0.944 70 K CB 0.796 33.287 32.500 -0.015 0.000 1.012 70 K HN 0.459 nan 8.250 nan 0.000 0.472 71 R N 2.613 123.106 120.500 -0.012 0.000 2.486 71 R HA 0.167 4.507 4.340 -0.000 0.000 0.286 71 R C -1.876 174.422 176.300 -0.003 0.000 0.999 71 R CA -2.402 53.695 56.100 -0.005 0.000 0.993 71 R CB 0.373 30.668 30.300 -0.008 0.000 1.084 71 R HN 0.398 nan 8.270 nan 0.000 0.487 72 P HA -0.142 nan 4.420 nan 0.000 0.218 72 P C 0.110 177.410 177.300 -0.001 0.000 1.148 72 P CA 1.221 64.322 63.100 0.002 0.000 0.822 72 P CB 0.129 31.832 31.700 0.005 0.000 0.784 73 D N -1.989 118.410 120.400 -0.001 0.000 2.332 73 D HA 0.141 4.781 4.640 -0.000 0.000 0.244 73 D C 1.448 177.745 176.300 -0.006 0.000 1.136 73 D CA 0.554 54.552 54.000 -0.003 0.000 0.884 73 D CB -1.036 39.763 40.800 -0.002 0.000 0.906 73 D HN 0.224 nan 8.370 nan 0.000 0.520 74 G N -0.431 108.364 108.800 -0.007 0.000 2.304 74 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.252 74 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.252 74 G C 0.605 175.496 174.900 -0.015 0.000 1.014 74 G CA 0.433 45.527 45.100 -0.010 0.000 0.619 74 G HN 0.691 nan 8.290 nan 0.000 0.525 75 S N 0.368 116.058 115.700 -0.015 0.000 2.580 75 S HA 0.690 5.160 4.470 -0.000 0.000 0.266 75 S C 0.507 175.089 174.600 -0.030 0.000 1.354 75 S CA 1.152 59.339 58.200 -0.022 0.000 1.008 75 S CB 0.977 64.165 63.200 -0.020 0.000 0.898 75 S HN 2.012 nan 8.310 nan 0.000 0.555 76 A N 2.247 125.041 122.820 -0.043 0.000 2.569 76 A HA 0.844 5.164 4.320 -0.000 0.000 0.290 76 A C -1.158 176.371 177.584 -0.091 0.000 1.136 76 A CA -0.665 51.337 52.037 -0.058 0.000 0.710 76 A CB 1.442 20.409 19.000 -0.054 0.000 1.303 76 A HN 0.858 nan 8.150 nan 0.000 0.413 77 I N 0.136 120.628 120.570 -0.130 0.000 2.743 77 I HA 0.597 4.767 4.170 -0.000 0.000 0.292 77 I C -1.353 174.568 176.117 -0.325 0.000 1.343 77 I CA -0.266 60.894 61.300 -0.234 0.000 1.038 77 I CB 2.021 39.873 38.000 -0.247 0.000 1.311 77 I HN 0.989 nan 8.210 nan 0.000 0.426 78 R N 5.981 126.217 120.500 -0.440 0.000 2.584 78 R HA 0.618 4.958 4.340 -0.000 0.000 0.276 78 R C -1.934 174.074 176.300 -0.487 0.000 1.046 78 R CA -0.354 55.520 56.100 -0.378 0.000 0.906 78 R CB 1.831 32.034 30.300 -0.162 0.000 1.215 78 R HN 0.408 nan 8.270 nan 0.000 0.449 79 F N 0.836 120.783 119.950 -0.005 0.000 2.452 79 F HA 0.341 4.868 4.527 -0.000 0.000 0.353 79 F C 1.163 176.961 175.800 -0.002 0.000 1.089 79 F CA -0.570 57.428 58.000 -0.003 0.000 1.080 79 F CB 0.873 39.870 39.000 -0.006 0.000 1.399 79 F HN 0.541 nan 8.300 nan 0.000 0.492 80 D N -0.925 119.616 120.400 0.235 0.000 2.327 80 D HA 0.078 4.718 4.640 -0.000 0.000 0.205 80 D C -0.646 175.710 176.300 0.094 0.000 0.989 80 D CA 0.883 54.955 54.000 0.119 0.000 0.873 80 D CB -0.036 40.818 40.800 0.090 0.000 0.955 80 D HN 0.500 nan 8.370 nan 0.000 0.515 81 D N -1.261 119.201 120.400 0.103 0.000 2.609 81 D HA 0.187 4.827 4.640 -0.000 0.000 0.239 81 D C -1.032 175.291 176.300 0.039 0.000 1.229 81 D CA -0.814 53.219 54.000 0.056 0.000 0.808 81 D CB 0.114 40.932 40.800 0.029 0.000 1.448 81 D HN -0.352 nan 8.370 nan 0.000 0.433 82 N N -0.363 118.353 118.700 0.027 0.000 2.408 82 N HA 0.635 5.375 4.740 -0.000 0.000 0.257 82 N C -0.728 174.760 175.510 -0.037 0.000 1.064 82 N CA -0.362 52.692 53.050 0.007 0.000 0.952 82 N CB 1.537 40.041 38.487 0.030 0.000 1.093 82 N HN 0.645 nan 8.380 nan 0.000 0.490 83 A N 1.112 123.876 122.820 -0.094 0.000 2.430 83 A HA 0.983 5.303 4.320 -0.000 0.000 0.300 83 A C -0.988 176.508 177.584 -0.146 0.000 1.124 83 A CA -0.628 51.331 52.037 -0.130 0.000 0.766 83 A CB 1.482 20.372 19.000 -0.183 0.000 1.328 83 A HN 0.688 nan 8.150 nan 0.000 0.424 84 A N -0.544 122.181 122.820 -0.157 0.000 2.601 84 A HA 0.671 4.991 4.320 -0.000 0.000 0.291 84 A C -1.600 175.876 177.584 -0.180 0.000 1.075 84 A CA -0.362 51.576 52.037 -0.166 0.000 0.671 84 A CB 0.866 19.786 19.000 -0.132 0.000 1.277 84 A HN 1.462 nan 8.150 nan 0.000 0.417 85 V N 1.344 121.142 119.914 -0.193 0.000 2.555 85 V HA 0.447 4.567 4.120 -0.000 0.000 0.302 85 V C -0.518 175.488 176.094 -0.147 0.000 1.038 85 V CA -0.410 61.782 62.300 -0.179 0.000 0.887 85 V CB 1.536 33.242 31.823 -0.194 0.000 0.991 85 V HN 0.693 nan 8.190 nan 0.000 0.434 86 I N 5.671 126.174 120.570 -0.112 0.000 2.575 86 I HA 0.359 4.529 4.170 -0.000 0.000 0.285 86 I C 0.194 176.274 176.117 -0.061 0.000 1.085 86 I CA 0.655 61.907 61.300 -0.080 0.000 1.403 86 I CB 0.417 38.378 38.000 -0.064 0.000 1.409 86 I HN 0.457 nan 8.210 nan 0.000 0.557 87 I N 2.066 122.613 120.570 -0.039 0.000 3.206 87 I HA 0.595 4.765 4.170 -0.000 0.000 0.313 87 I C -0.280 175.843 176.117 0.009 0.000 1.103 87 I CA -1.195 60.102 61.300 -0.005 0.000 0.985 87 I CB 1.475 39.490 38.000 0.025 0.000 1.240 87 I HN 0.401 nan 8.210 nan 0.000 0.464 88 N N 1.297 120.013 118.700 0.026 0.000 2.476 88 N HA 0.232 4.972 4.740 -0.000 0.000 0.275 88 N C 0.241 175.768 175.510 0.029 0.000 1.190 88 N CA -0.215 52.848 53.050 0.022 0.000 0.977 88 N CB 1.158 39.658 38.487 0.022 0.000 1.200 88 N HN 0.634 nan 8.380 nan 0.000 0.515 89 N N 0.294 119.006 118.700 0.020 0.000 2.381 89 N HA -0.130 4.610 4.740 -0.000 0.000 0.182 89 N C 0.826 176.349 175.510 0.021 0.000 1.025 89 N CA 0.595 53.657 53.050 0.020 0.000 0.888 89 N CB 0.066 38.559 38.487 0.011 0.000 0.965 89 N HN 0.520 nan 8.380 nan 0.000 0.438 90 Q N 0.494 120.306 119.800 0.021 0.000 2.488 90 Q HA 0.099 4.439 4.340 -0.000 0.000 0.211 90 Q C -0.061 175.958 176.000 0.031 0.000 0.967 90 Q CA 0.376 56.190 55.803 0.018 0.000 0.926 90 Q CB 0.093 28.840 28.738 0.015 0.000 0.992 90 Q HN 0.171 nan 8.270 nan 0.000 0.506 91 L N 0.781 122.038 121.223 0.056 0.000 4.140 91 L HA -0.240 4.100 4.340 -0.000 0.000 0.406 91 L C -0.973 175.982 176.870 0.143 0.000 1.175 91 L CA 1.135 56.043 54.840 0.114 0.000 0.939 91 L CB -2.095 40.020 42.059 0.093 0.000 2.105 91 L HN 0.418 nan 8.230 nan 0.000 0.803 92 E N 1.046 121.299 120.200 0.088 0.000 2.212 92 E HA 0.437 4.787 4.350 -0.000 0.000 0.268 92 E C -2.090 174.540 176.600 0.051 0.000 0.902 92 E CA -1.983 54.465 56.400 0.080 0.000 0.779 92 E CB 1.615 31.346 29.700 0.050 0.000 1.172 92 E HN -0.021 nan 8.360 nan 0.000 0.409 93 P HA -0.029 nan 4.420 nan 0.000 0.262 93 P C 0.203 177.505 177.300 0.003 0.000 1.199 93 P CA 0.366 63.469 63.100 0.005 0.000 0.763 93 P CB 0.648 32.346 31.700 -0.002 0.000 0.790 94 R N 2.249 122.745 120.500 -0.007 0.000 2.120 94 R HA -0.044 4.296 4.340 -0.000 0.000 0.234 94 R C 1.482 177.781 176.300 -0.002 0.000 1.123 94 R CA 1.420 57.517 56.100 -0.005 0.000 0.975 94 R CB -0.222 30.071 30.300 -0.011 0.000 0.866 94 R HN 0.575 nan 8.270 nan 0.000 0.446 95 G N -0.913 107.882 108.800 -0.008 0.000 2.531 95 G HA2 0.296 4.256 3.960 -0.000 0.000 0.313 95 G HA3 0.296 4.256 3.960 -0.000 0.000 0.313 95 G C 0.208 175.114 174.900 0.011 0.000 1.238 95 G CA -0.227 44.874 45.100 0.002 0.000 0.994 95 G HN 0.205 nan 8.290 nan 0.000 0.493 96 T N -2.272 112.298 114.554 0.027 0.000 3.123 96 T HA 0.330 4.680 4.350 -0.000 0.000 0.266 96 T C 0.914 175.645 174.700 0.052 0.000 1.170 96 T CA -0.475 61.646 62.100 0.034 0.000 0.978 96 T CB -0.155 68.735 68.868 0.036 0.000 2.402 96 T HN 0.637 nan 8.240 nan 0.000 0.525 97 R N 0.684 121.227 120.500 0.071 0.000 3.958 97 R HA -0.049 4.291 4.340 -0.000 0.000 0.186 97 R C -0.665 175.735 176.300 0.166 0.000 0.520 97 R CA 0.057 56.224 56.100 0.112 0.000 0.917 97 R CB -0.959 29.413 30.300 0.120 0.000 1.014 97 R HN 0.496 nan 8.270 nan 0.000 0.296 98 V N 8.191 128.159 119.914 0.089 0.000 2.311 98 V HA 0.374 4.494 4.120 -0.000 0.000 0.275 98 V C -0.504 175.595 176.094 0.009 0.000 1.022 98 V CA -0.816 61.466 62.300 -0.031 0.000 0.830 98 V CB 0.309 32.072 31.823 -0.101 0.000 1.012 98 V HN 0.547 nan 8.190 nan 0.000 0.452 99 F N 4.189 124.118 119.950 -0.035 0.000 2.370 99 F HA 0.969 5.496 4.527 0.000 0.000 0.324 99 F C 0.622 176.393 175.800 -0.050 0.000 1.116 99 F CA -0.850 57.130 58.000 -0.034 0.000 1.123 99 F CB 0.194 39.179 39.000 -0.025 0.000 1.238 99 F HN 1.036 nan 8.300 nan 0.000 0.536 100 G N 0.894 109.756 108.800 0.104 0.000 2.785 100 G HA2 0.045 4.005 3.960 -0.000 0.000 0.686 100 G HA3 0.045 4.005 3.960 -0.000 0.000 0.686 100 G C -3.068 171.793 174.900 -0.064 0.000 1.155 100 G CA -1.290 43.803 45.100 -0.011 0.000 0.760 100 G HN 0.670 nan 8.290 nan 0.000 0.624 101 P HA 0.469 nan 4.420 nan 0.000 0.273 101 P C 0.425 177.626 177.300 -0.166 0.000 1.258 101 P CA 0.518 63.587 63.100 -0.051 0.000 0.802 101 P CB 0.574 32.306 31.700 0.053 0.000 1.040 102 V N -5.572 114.299 119.914 -0.071 0.000 3.216 102 V HA 0.844 4.964 4.120 -0.000 0.000 0.302 102 V C -0.927 175.236 176.094 0.114 0.000 1.286 102 V CA -1.388 60.859 62.300 -0.089 0.000 1.048 102 V CB 1.235 33.021 31.823 -0.061 0.000 1.081 102 V HN 0.636 nan 8.190 nan 0.000 0.442 103 A N 1.210 124.115 122.820 0.142 0.000 2.286 103 A HA 0.663 4.983 4.320 -0.000 0.000 0.286 103 A C 1.029 178.683 177.584 0.117 0.000 1.097 103 A CA -0.521 51.640 52.037 0.206 0.000 0.821 103 A CB 0.611 19.743 19.000 0.221 0.000 1.076 103 A HN 0.931 nan 8.150 nan 0.000 0.490 104 R N 0.382 120.942 120.500 0.100 0.000 2.189 104 R HA -0.108 4.232 4.340 -0.000 0.000 0.223 104 R C 0.851 177.197 176.300 0.076 0.000 1.092 104 R CA 1.406 57.551 56.100 0.075 0.000 0.989 104 R CB -0.119 30.215 30.300 0.056 0.000 0.876 104 R HN 0.798 nan 8.270 nan 0.000 0.457 105 E N 1.011 121.261 120.200 0.084 0.000 2.209 105 E HA -0.143 4.207 4.350 -0.000 0.000 0.196 105 E C 1.641 178.312 176.600 0.117 0.000 0.993 105 E CA 0.812 57.264 56.400 0.087 0.000 0.819 105 E CB -0.205 29.546 29.700 0.086 0.000 0.745 105 E HN 0.135 nan 8.360 nan 0.000 0.477 106 L N 0.087 121.389 121.223 0.131 0.000 2.265 106 L HA -0.116 4.224 4.340 -0.000 0.000 0.215 106 L C 2.253 179.249 176.870 0.210 0.000 1.117 106 L CA 1.340 56.309 54.840 0.214 0.000 0.782 106 L CB -0.418 41.724 42.059 0.138 0.000 0.914 106 L HN 0.020 nan 8.230 nan 0.000 0.441 107 R N 0.331 120.903 120.500 0.120 0.000 2.062 107 R HA -0.115 4.225 4.340 -0.000 0.000 0.229 107 R C 1.818 178.145 176.300 0.046 0.000 1.128 107 R CA 1.259 57.406 56.100 0.078 0.000 0.960 107 R CB -0.059 30.275 30.300 0.056 0.000 0.855 107 R HN 0.410 nan 8.270 nan 0.000 0.432 108 E N -0.027 120.201 120.200 0.046 0.000 2.516 108 E HA -0.095 4.255 4.350 -0.000 0.000 0.199 108 E C 0.980 177.581 176.600 0.000 0.000 1.069 108 E CA 0.357 56.770 56.400 0.020 0.000 0.876 108 E CB 0.325 30.041 29.700 0.027 0.000 0.843 108 E HN 0.137 nan 8.360 nan 0.000 0.530 109 K N -0.759 119.642 120.400 0.001 0.000 2.360 109 K HA 0.119 4.439 4.320 -0.000 0.000 0.196 109 K C 1.081 177.477 176.600 -0.341 0.000 1.049 109 K CA 0.640 56.874 56.287 -0.087 0.000 1.049 109 K CB 1.461 34.020 32.500 0.098 0.000 0.881 109 K HN 0.216 nan 8.250 nan 0.000 0.542 110 G N 1.517 110.164 108.800 -0.255 0.000 2.134 110 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.209 110 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.209 110 G C -0.018 174.670 174.900 -0.353 0.000 0.993 110 G CA -0.410 44.510 45.100 -0.301 0.000 0.669 110 G HN 0.181 nan 8.290 nan 0.000 0.519 111 F N 1.412 121.362 119.950 -0.000 0.000 2.916 111 F HA 0.348 4.875 4.527 -0.000 0.000 0.294 111 F C 2.424 178.223 175.800 -0.002 0.000 1.189 111 F CA 0.053 58.051 58.000 -0.004 0.000 1.369 111 F CB -0.183 38.813 39.000 -0.007 0.000 0.961 111 F HN 0.355 nan 8.300 nan 0.000 0.508 112 M N -1.827 117.838 119.600 0.109 0.000 2.358 112 M HA -0.129 4.351 4.480 -0.000 0.000 0.264 112 M C 2.019 178.362 176.300 0.073 0.000 1.064 112 M CA 1.428 56.773 55.300 0.075 0.000 1.093 112 M CB -0.431 32.191 32.600 0.036 0.000 1.401 112 M HN -0.027 nan 8.290 nan 0.000 0.440 113 K N 1.654 122.105 120.400 0.084 0.000 2.074 113 K HA -0.086 4.234 4.320 -0.000 0.000 0.209 113 K C 1.963 178.601 176.600 0.065 0.000 1.048 113 K CA 1.410 57.739 56.287 0.070 0.000 0.926 113 K CB -0.360 32.188 32.500 0.080 0.000 0.713 113 K HN 0.448 nan 8.250 nan 0.000 0.444 114 I N 0.908 121.530 120.570 0.086 0.000 2.233 114 I HA -0.188 3.982 4.170 -0.000 0.000 0.243 114 I C 2.434 178.569 176.117 0.030 0.000 1.093 114 I CA 0.939 62.262 61.300 0.038 0.000 1.380 114 I CB -1.391 36.612 38.000 0.004 0.000 1.067 114 I HN -0.038 nan 8.210 nan 0.000 0.413 115 V N 0.090 120.035 119.914 0.052 0.000 2.594 115 V HA -0.174 3.946 4.120 -0.000 0.000 0.253 115 V C 2.574 178.689 176.094 0.036 0.000 1.069 115 V CA 1.944 64.269 62.300 0.042 0.000 1.082 115 V CB -1.089 30.767 31.823 0.056 0.000 0.680 115 V HN 0.489 nan 8.190 nan 0.000 0.469 116 S N 1.007 116.730 115.700 0.037 0.000 2.345 116 S HA -0.052 4.418 4.470 -0.000 0.000 0.219 116 S C 1.985 176.602 174.600 0.029 0.000 1.031 116 S CA 1.646 59.865 58.200 0.032 0.000 0.984 116 S CB -0.878 62.340 63.200 0.031 0.000 0.874 116 S HN 0.558 nan 8.310 nan 0.000 0.451 117 L N 1.676 122.916 121.223 0.029 0.000 2.201 117 L HA 0.176 4.516 4.340 -0.000 0.000 0.212 117 L C 1.619 178.509 176.870 0.032 0.000 1.105 117 L CA 0.376 55.234 54.840 0.031 0.000 0.775 117 L CB -0.749 41.327 42.059 0.027 0.000 0.913 117 L HN 0.390 nan 8.230 nan 0.000 0.440 118 A N 0.579 123.412 122.820 0.022 0.000 2.477 118 A HA 0.173 4.493 4.320 -0.000 0.000 0.246 118 A C -1.335 176.268 177.584 0.031 0.000 1.078 118 A CA -0.946 51.102 52.037 0.018 0.000 0.770 118 A CB -0.096 18.905 19.000 0.002 0.000 1.011 118 A HN 0.026 nan 8.150 nan 0.000 0.494 119 P HA -0.032 nan 4.420 nan 0.000 0.215 119 P C 0.304 177.628 177.300 0.039 0.000 1.160 119 P CA 1.038 64.164 63.100 0.043 0.000 0.869 119 P CB 0.201 31.934 31.700 0.055 0.000 0.782 120 E N 0.543 120.768 120.200 0.042 0.000 2.121 120 E HA 0.291 4.641 4.350 -0.000 0.000 0.255 120 E C -1.001 175.632 176.600 0.054 0.000 0.906 120 E CA -0.557 55.872 56.400 0.050 0.000 0.745 120 E CB 0.267 30.004 29.700 0.061 0.000 1.155 120 E HN -0.248 nan 8.360 nan 0.000 0.424 121 V N 6.679 126.624 119.914 0.051 0.000 2.223 121 V HA 0.155 4.275 4.120 -0.000 0.000 0.249 121 V C 0.571 176.709 176.094 0.074 0.000 1.233 121 V CA -0.115 62.220 62.300 0.058 0.000 1.131 121 V CB -0.555 31.296 31.823 0.048 0.000 1.298 121 V HN 0.733 nan 8.190 nan 0.000 0.498 122 L N 0.000 121.288 121.223 0.109 0.000 2.949 122 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 122 L CA 0.000 54.907 54.840 0.112 0.000 0.813 122 L CB 0.000 42.149 42.059 0.150 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502