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 1c04_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIQQESRLKV ADNSGAREVL VIKVLGGSGR RYANIGDVVV ATVKDATPGG DATA SEQUENCE VVKKGQVVKA VVVRTKRGVR RPDGSYIRFD ENACVIIRDD KSPRGTRIFG DATA SEQUENCE PVARELRDKD FMKIISLAPE VI 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 0.000 176.338 176.300 0.064 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.040 0.000 0.988 1 M CB 0.000 32.472 32.600 -0.213 0.000 1.302 2 I N 3.207 123.834 120.570 0.094 0.000 2.587 2 I HA 0.086 4.256 4.170 0.000 0.000 0.284 2 I C 0.197 176.419 176.117 0.174 0.000 1.134 2 I CA 0.517 61.879 61.300 0.103 0.000 1.410 2 I CB 0.148 38.191 38.000 0.072 0.000 1.392 2 I HN 0.581 nan 8.210 nan 0.000 0.545 3 Q N 5.292 125.177 119.800 0.140 0.000 2.893 3 Q HA 0.348 4.688 4.340 0.000 0.000 0.331 3 Q C -1.259 174.774 176.000 0.054 0.000 0.893 3 Q CA -1.202 54.676 55.803 0.124 0.000 0.783 3 Q CB 0.881 29.752 28.738 0.221 0.000 1.440 3 Q HN 0.600 nan 8.270 nan 0.000 0.508 4 Q N 0.169 119.982 119.800 0.022 0.000 2.315 4 Q HA 0.010 4.350 4.340 0.000 0.000 0.289 4 Q C -0.700 175.313 176.000 0.022 0.000 1.044 4 Q CA 0.994 56.803 55.803 0.011 0.000 0.920 4 Q CB 0.315 29.050 28.738 -0.004 0.000 1.214 4 Q HN 0.775 nan 8.270 nan 0.000 0.392 5 E N 0.034 120.243 120.200 0.016 0.000 3.927 5 E HA -0.172 4.178 4.350 0.000 0.000 0.330 5 E C -0.878 175.734 176.600 0.020 0.000 0.751 5 E CA 0.708 57.118 56.400 0.016 0.000 1.254 5 E CB -1.255 28.454 29.700 0.016 0.000 1.643 5 E HN 0.731 nan 8.360 nan 0.000 0.430 6 S N 0.250 115.965 115.700 0.026 0.000 2.564 6 S HA 0.294 4.764 4.470 0.000 0.000 0.278 6 S C 0.278 174.888 174.600 0.016 0.000 1.333 6 S CA -0.231 57.985 58.200 0.026 0.000 1.048 6 S CB 0.860 64.082 63.200 0.036 0.000 0.900 6 S HN 0.140 nan 8.310 nan 0.000 0.505 7 R N 1.834 122.342 120.500 0.013 0.000 2.312 7 R HA 0.559 4.899 4.340 0.000 0.000 0.311 7 R C -0.888 175.415 176.300 0.004 0.000 1.004 7 R CA -0.400 55.705 56.100 0.007 0.000 0.902 7 R CB 0.690 30.994 30.300 0.007 0.000 1.073 7 R HN 0.476 nan 8.270 nan 0.000 0.457 8 L N 2.922 124.144 121.223 -0.002 0.000 2.365 8 L HA 0.491 4.831 4.340 0.000 0.000 0.273 8 L C -0.142 176.720 176.870 -0.013 0.000 1.000 8 L CA -1.360 53.474 54.840 -0.010 0.000 0.819 8 L CB 1.686 43.733 42.059 -0.020 0.000 1.284 8 L HN 0.305 nan 8.230 nan 0.000 0.418 9 K N 1.733 122.123 120.400 -0.016 0.000 2.202 9 K HA 0.392 4.712 4.320 0.000 0.000 0.264 9 K C -0.554 176.031 176.600 -0.024 0.000 1.010 9 K CA -0.501 55.778 56.287 -0.012 0.000 0.940 9 K CB 1.855 34.350 32.500 -0.009 0.000 0.983 9 K HN 0.243 nan 8.250 nan 0.000 0.475 10 V N 1.829 121.735 119.914 -0.013 0.000 2.350 10 V HA 0.219 4.339 4.120 0.000 0.000 0.276 10 V C 0.636 176.719 176.094 -0.018 0.000 1.028 10 V CA -0.652 61.633 62.300 -0.024 0.000 0.860 10 V CB 1.089 32.905 31.823 -0.011 0.000 0.990 10 V HN 0.820 nan 8.190 nan 0.000 0.453 11 A N 4.022 126.808 122.820 -0.055 0.000 2.734 11 A HA 0.482 4.802 4.320 0.000 0.000 0.279 11 A C 0.271 177.801 177.584 -0.089 0.000 1.386 11 A CA -0.153 51.848 52.037 -0.060 0.000 0.987 11 A CB -0.789 18.150 19.000 -0.103 0.000 1.041 11 A HN 0.948 nan 8.150 nan 0.000 0.569 12 D N -2.221 118.134 120.400 -0.075 0.000 2.744 12 D HA 0.251 4.891 4.640 0.000 0.000 0.304 12 D C -0.221 176.020 176.300 -0.099 0.000 1.179 12 D CA -0.576 53.355 54.000 -0.115 0.000 1.024 12 D CB 0.171 40.921 40.800 -0.084 0.000 1.453 12 D HN -0.040 nan 8.370 nan 0.000 0.529 13 N N -0.820 117.810 118.700 -0.117 0.000 2.380 13 N HA 0.042 4.782 4.740 0.000 0.000 0.255 13 N C 0.575 176.076 175.510 -0.015 0.000 1.158 13 N CA -0.029 52.986 53.050 -0.059 0.000 0.878 13 N CB 0.014 38.436 38.487 -0.109 0.000 1.138 13 N HN 0.362 nan 8.380 nan 0.000 0.509 14 S N -1.300 114.392 115.700 -0.014 0.000 2.423 14 S HA 0.127 4.597 4.470 0.000 0.000 0.231 14 S C 1.570 176.176 174.600 0.010 0.000 1.014 14 S CA 1.115 59.313 58.200 -0.003 0.000 0.965 14 S CB -0.448 62.749 63.200 -0.006 0.000 0.785 14 S HN 0.604 nan 8.310 nan 0.000 0.495 15 G N 0.741 109.554 108.800 0.021 0.000 2.481 15 G HA2 0.041 4.001 3.960 0.000 0.000 0.200 15 G HA3 0.041 4.001 3.960 0.000 0.000 0.200 15 G C 0.238 175.153 174.900 0.024 0.000 1.012 15 G CA -0.153 44.963 45.100 0.027 0.000 0.676 15 G HN 1.231 nan 8.290 nan 0.000 0.488 16 A N 0.545 123.375 122.820 0.016 0.000 2.440 16 A HA 0.710 5.030 4.320 0.000 0.000 0.251 16 A C 1.261 178.857 177.584 0.019 0.000 1.089 16 A CA 0.904 52.949 52.037 0.013 0.000 0.779 16 A CB 0.285 19.288 19.000 0.004 0.000 1.022 16 A HN 0.472 nan 8.150 nan 0.000 0.492 17 R N 0.392 120.902 120.500 0.017 0.000 2.221 17 R HA 0.220 4.560 4.340 0.000 0.000 0.195 17 R C 0.145 176.452 176.300 0.011 0.000 0.956 17 R CA 0.583 56.696 56.100 0.020 0.000 1.064 17 R CB 0.591 30.902 30.300 0.018 0.000 1.049 17 R HN 0.870 nan 8.270 nan 0.000 0.534 18 E N 0.830 121.034 120.200 0.006 0.000 2.363 18 E HA 0.281 4.631 4.350 0.000 0.000 0.281 18 E C -1.563 175.037 176.600 -0.000 0.000 0.953 18 E CA -0.723 55.678 56.400 0.002 0.000 0.778 18 E CB 2.313 32.015 29.700 0.003 0.000 1.220 18 E HN -0.043 nan 8.360 nan 0.000 0.431 19 V N 1.012 120.924 119.914 -0.003 0.000 3.074 19 V HA 0.776 4.896 4.120 0.000 0.000 0.314 19 V C -1.334 174.759 176.094 -0.001 0.000 1.117 19 V CA -1.018 61.281 62.300 -0.003 0.000 1.014 19 V CB 1.711 33.530 31.823 -0.006 0.000 1.057 19 V HN 0.606 nan 8.190 nan 0.000 0.438 20 L N 2.767 123.991 121.223 0.001 0.000 2.349 20 L HA 0.675 5.015 4.340 0.000 0.000 0.278 20 L C -0.252 176.620 176.870 0.004 0.000 0.996 20 L CA -0.289 54.553 54.840 0.004 0.000 0.825 20 L CB 1.645 43.706 42.059 0.004 0.000 1.243 20 L HN 0.695 nan 8.230 nan 0.000 0.412 21 V N 6.981 126.898 119.914 0.006 0.000 2.599 21 V HA 0.021 4.141 4.120 0.000 0.000 0.300 21 V C 1.282 177.378 176.094 0.003 0.000 1.034 21 V CA 0.692 62.995 62.300 0.005 0.000 1.115 21 V CB 0.685 32.515 31.823 0.011 0.000 0.934 21 V HN 0.806 nan 8.190 nan 0.000 0.485 22 I N 3.555 124.125 120.570 -0.000 0.000 2.947 22 I HA 0.171 4.341 4.170 0.000 0.000 0.263 22 I C 0.862 176.973 176.117 -0.009 0.000 1.130 22 I CA 0.531 61.829 61.300 -0.003 0.000 1.448 22 I CB 0.294 38.293 38.000 -0.003 0.000 1.222 22 I HN 0.734 nan 8.210 nan 0.000 0.453 23 K N -0.060 120.334 120.400 -0.010 0.000 2.575 23 K HA 0.537 4.857 4.320 0.000 0.000 0.279 23 K C -1.467 175.124 176.600 -0.015 0.000 0.969 23 K CA -0.778 55.498 56.287 -0.019 0.000 0.868 23 K CB 2.373 34.862 32.500 -0.019 0.000 1.457 23 K HN -0.269 nan 8.250 nan 0.000 0.426 24 V N 3.170 123.068 119.914 -0.026 0.000 2.383 24 V HA 0.287 4.407 4.120 0.000 0.000 0.275 24 V C 0.166 176.251 176.094 -0.014 0.000 1.036 24 V CA -0.843 61.447 62.300 -0.017 0.000 0.889 24 V CB 0.874 32.680 31.823 -0.028 0.000 0.985 24 V HN 0.586 nan 8.190 nan 0.000 0.459 25 L N 3.825 125.048 121.223 0.001 0.000 2.453 25 L HA 0.645 4.985 4.340 0.000 0.000 0.261 25 L C 1.315 178.187 176.870 0.004 0.000 1.179 25 L CA 0.662 55.503 54.840 0.003 0.000 0.813 25 L CB 0.672 42.739 42.059 0.012 0.000 1.110 25 L HN 0.919 nan 8.230 nan 0.000 0.466 26 G N 0.145 108.947 108.800 0.002 0.000 2.273 26 G HA2 0.235 4.195 3.960 0.000 0.000 0.162 26 G HA3 0.235 4.195 3.960 0.000 0.000 0.162 26 G C 0.239 175.138 174.900 -0.002 0.000 1.006 26 G CA -0.203 44.899 45.100 0.003 0.000 0.704 26 G HN 1.344 nan 8.290 nan 0.000 0.487 27 G N -1.005 107.790 108.800 -0.007 0.000 2.525 27 G HA2 0.429 4.389 3.960 0.000 0.000 0.685 27 G HA3 0.429 4.389 3.960 0.000 0.000 0.685 27 G C -0.131 174.759 174.900 -0.017 0.000 1.285 27 G CA 0.403 45.497 45.100 -0.009 0.000 0.849 27 G HN 1.737 nan 8.290 nan 0.000 0.653 28 S N 0.101 115.792 115.700 -0.016 0.000 2.563 28 S HA 0.487 4.957 4.470 0.000 0.000 0.294 28 S C 1.788 176.373 174.600 -0.025 0.000 1.279 28 S CA 2.356 60.544 58.200 -0.020 0.000 1.069 28 S CB 0.171 63.362 63.200 -0.015 0.000 0.828 28 S HN 2.666 nan 8.310 nan 0.000 0.497 29 G N 5.001 113.778 108.800 -0.038 0.000 2.284 29 G HA2 -0.185 3.775 3.960 0.000 0.000 0.216 29 G HA3 -0.185 3.775 3.960 0.000 0.000 0.216 29 G C 0.084 174.939 174.900 -0.075 0.000 1.009 29 G CA -0.325 44.747 45.100 -0.046 0.000 0.625 29 G HN 0.729 nan 8.290 nan 0.000 0.501 30 R N 0.583 121.041 120.500 -0.070 0.000 2.489 30 R HA 0.490 4.830 4.340 0.000 0.000 0.287 30 R C 1.128 177.323 176.300 -0.175 0.000 1.053 30 R CA 0.320 56.364 56.100 -0.092 0.000 1.036 30 R CB 0.887 31.157 30.300 -0.049 0.000 0.966 30 R HN 0.415 nan 8.270 nan 0.000 0.432 31 R N 1.662 121.967 120.500 -0.325 0.000 2.573 31 R HA 0.118 4.458 4.340 0.000 0.000 0.224 31 R C -0.498 175.409 176.300 -0.655 0.000 0.904 31 R CA 0.226 55.976 56.100 -0.584 0.000 0.995 31 R CB 0.711 30.449 30.300 -0.936 0.000 1.430 31 R HN 0.430 nan 8.270 nan 0.000 0.631 32 Y N -0.130 120.178 120.300 0.014 0.000 2.429 32 Y HA 0.665 5.215 4.550 0.000 0.000 0.342 32 Y C -0.168 175.742 175.900 0.017 0.000 1.004 32 Y CA -1.459 56.650 58.100 0.015 0.000 1.075 32 Y CB 1.865 40.335 38.460 0.017 0.000 1.214 32 Y HN -0.053 nan 8.280 nan 0.000 0.455 33 A N 2.829 125.748 122.820 0.166 0.000 2.337 33 A HA 0.735 5.055 4.320 0.000 0.000 0.329 33 A C -0.667 176.972 177.584 0.092 0.000 1.146 33 A CA -0.482 51.613 52.037 0.097 0.000 0.800 33 A CB 1.093 20.128 19.000 0.058 0.000 1.220 33 A HN 0.749 nan 8.150 nan 0.000 0.472 34 N N 0.325 119.070 118.700 0.075 0.000 3.102 34 N HA 0.451 5.191 4.740 0.000 0.000 0.299 34 N C -0.656 174.886 175.510 0.053 0.000 1.482 34 N CA -0.800 52.291 53.050 0.069 0.000 0.785 34 N CB 0.952 39.486 38.487 0.078 0.000 1.680 34 N HN 0.567 nan 8.380 nan 0.000 0.594 35 I N 1.342 121.946 120.570 0.057 0.000 2.906 35 I HA -0.019 4.151 4.170 0.000 0.000 0.301 35 I C 1.588 177.742 176.117 0.062 0.000 1.221 35 I CA 1.555 62.880 61.300 0.043 0.000 1.435 35 I CB -0.231 37.812 38.000 0.072 0.000 1.345 35 I HN 0.885 nan 8.210 nan 0.000 0.558 36 G N 3.955 112.794 108.800 0.066 0.000 2.234 36 G HA2 -0.208 3.752 3.960 0.000 0.000 0.235 36 G HA3 -0.208 3.752 3.960 0.000 0.000 0.235 36 G C 0.074 175.058 174.900 0.140 0.000 0.997 36 G CA -0.346 44.842 45.100 0.146 0.000 0.623 36 G HN 0.579 nan 8.290 nan 0.000 0.514 37 D N 0.380 120.830 120.400 0.083 0.000 2.339 37 D HA 0.510 5.150 4.640 0.000 0.000 0.245 37 D C 0.409 176.751 176.300 0.071 0.000 1.115 37 D CA 0.079 54.122 54.000 0.072 0.000 0.917 37 D CB 1.930 42.763 40.800 0.054 0.000 1.192 37 D HN 0.173 nan 8.370 nan 0.000 0.428 38 V N 1.737 121.693 119.914 0.070 0.000 2.459 38 V HA 0.385 4.505 4.120 0.000 0.000 0.295 38 V C 0.315 176.430 176.094 0.035 0.000 1.029 38 V CA -0.725 61.614 62.300 0.066 0.000 0.874 38 V CB 1.645 33.519 31.823 0.085 0.000 0.985 38 V HN 0.392 nan 8.190 nan 0.000 0.438 39 V N 3.029 122.956 119.914 0.022 0.000 2.919 39 V HA 0.790 4.910 4.120 0.000 0.000 0.316 39 V C -0.471 175.629 176.094 0.010 0.000 1.077 39 V CA -0.828 61.479 62.300 0.011 0.000 0.977 39 V CB 2.001 33.827 31.823 0.005 0.000 1.039 39 V HN 0.451 nan 8.190 nan 0.000 0.441 40 V N 2.466 122.384 119.914 0.006 0.000 2.427 40 V HA 0.913 5.033 4.120 0.000 0.000 0.286 40 V C 0.497 176.593 176.094 0.002 0.000 1.034 40 V CA 0.546 62.848 62.300 0.005 0.000 0.893 40 V CB 0.905 32.730 31.823 0.003 0.000 0.982 40 V HN 1.501 nan 8.190 nan 0.000 0.452 41 A N 3.371 126.192 122.820 0.002 0.000 2.594 41 A HA 0.923 5.243 4.320 0.000 0.000 0.291 41 A C -0.273 177.312 177.584 0.001 0.000 1.105 41 A CA -0.461 51.576 52.037 0.001 0.000 0.694 41 A CB 2.095 21.094 19.000 -0.002 0.000 1.291 41 A HN 0.822 nan 8.150 nan 0.000 0.410 42 T N -0.993 113.562 114.554 0.001 0.000 2.824 42 T HA 0.588 4.938 4.350 0.000 0.000 0.280 42 T C -0.284 174.417 174.700 0.001 0.000 0.995 42 T CA -0.603 61.498 62.100 0.002 0.000 1.009 42 T CB 1.103 69.972 68.868 0.002 0.000 0.955 42 T HN 0.780 nan 8.240 nan 0.000 0.452 43 V N 4.189 124.104 119.914 0.002 0.000 2.446 43 V HA 0.164 4.284 4.120 0.000 0.000 0.276 43 V C 1.621 177.717 176.094 0.003 0.000 1.030 43 V CA -0.083 62.218 62.300 0.002 0.000 1.033 43 V CB 0.533 32.357 31.823 0.003 0.000 0.993 43 V HN 1.016 nan 8.190 nan 0.000 0.477 44 K N 2.638 123.040 120.400 0.003 0.000 2.166 44 K HA 0.052 4.372 4.320 0.000 0.000 0.201 44 K C 0.240 176.842 176.600 0.004 0.000 1.052 44 K CA 0.672 56.961 56.287 0.003 0.000 0.969 44 K CB 0.402 32.904 32.500 0.003 0.000 0.761 44 K HN 0.775 nan 8.250 nan 0.000 0.459 45 D N -0.942 119.461 120.400 0.004 0.000 2.857 45 D HA 0.545 5.185 4.640 0.000 0.000 0.227 45 D C -1.978 174.327 176.300 0.008 0.000 1.192 45 D CA -0.451 53.552 54.000 0.005 0.000 0.857 45 D CB 2.237 43.040 40.800 0.005 0.000 1.645 45 D HN 0.209 nan 8.370 nan 0.000 0.482 46 A N 1.020 123.846 122.820 0.008 0.000 2.606 46 A HA 0.681 5.001 4.320 0.000 0.000 0.293 46 A C -0.492 177.100 177.584 0.012 0.000 1.082 46 A CA -0.571 51.473 52.037 0.012 0.000 0.685 46 A CB 1.067 20.073 19.000 0.010 0.000 1.284 46 A HN 0.538 nan 8.150 nan 0.000 0.408 47 T N 1.214 115.778 114.554 0.017 0.000 2.870 47 T HA 0.562 4.912 4.350 0.000 0.000 0.300 47 T C -1.954 172.753 174.700 0.012 0.000 0.989 47 T CA -1.032 61.078 62.100 0.016 0.000 1.139 47 T CB 0.363 69.245 68.868 0.023 0.000 0.920 47 T HN 0.506 nan 8.240 nan 0.000 0.537 48 P HA 0.250 nan 4.420 nan 0.000 0.269 48 P C 1.065 178.370 177.300 0.008 0.000 1.209 48 P CA 0.504 63.609 63.100 0.007 0.000 0.776 48 P CB 0.268 31.972 31.700 0.005 0.000 0.876 49 G N 0.944 109.748 108.800 0.007 0.000 2.168 49 G HA2 -0.170 3.790 3.960 0.000 0.000 0.263 49 G HA3 -0.170 3.790 3.960 0.000 0.000 0.263 49 G C 0.529 175.434 174.900 0.009 0.000 0.977 49 G CA 0.104 45.209 45.100 0.007 0.000 0.659 49 G HN 0.931 nan 8.290 nan 0.000 0.533 50 G N -1.645 107.161 108.800 0.010 0.000 2.537 50 G HA2 0.567 4.527 3.960 0.000 0.000 0.297 50 G HA3 0.567 4.527 3.960 0.000 0.000 0.297 50 G C 1.206 176.111 174.900 0.009 0.000 1.310 50 G CA 0.498 45.605 45.100 0.011 0.000 1.027 50 G HN 1.038 nan 8.290 nan 0.000 0.505 51 V N -0.846 119.074 119.914 0.009 0.000 2.515 51 V HA 0.038 4.158 4.120 0.000 0.000 0.250 51 V C 0.848 176.946 176.094 0.006 0.000 1.058 51 V CA 1.133 63.437 62.300 0.007 0.000 1.064 51 V CB -0.296 31.531 31.823 0.006 0.000 0.675 51 V HN 0.255 nan 8.190 nan 0.000 0.461 52 V N 1.103 121.021 119.914 0.007 0.000 2.483 52 V HA 0.504 4.624 4.120 0.000 0.000 0.295 52 V C -0.180 175.918 176.094 0.007 0.000 1.035 52 V CA -0.568 61.736 62.300 0.007 0.000 0.896 52 V CB 1.556 33.383 31.823 0.007 0.000 0.986 52 V HN 0.399 nan 8.190 nan 0.000 0.447 53 K N 2.497 122.900 120.400 0.006 0.000 2.340 53 K HA 0.544 4.864 4.320 0.000 0.000 0.244 53 K C -0.511 176.092 176.600 0.005 0.000 0.973 53 K CA -0.807 55.484 56.287 0.005 0.000 0.828 53 K CB 1.662 34.164 32.500 0.005 0.000 1.226 53 K HN 0.535 nan 8.250 nan 0.000 0.437 54 K N 0.397 120.800 120.400 0.005 0.000 2.436 54 K HA 0.165 4.485 4.320 0.000 0.000 0.275 54 K C 0.699 177.301 176.600 0.003 0.000 0.999 54 K CA 1.234 57.524 56.287 0.004 0.000 0.980 54 K CB 0.413 32.915 32.500 0.004 0.000 0.919 54 K HN 0.822 nan 8.250 nan 0.000 0.484 55 G N 1.586 110.388 108.800 0.003 0.000 2.253 55 G HA2 -0.302 3.658 3.960 0.000 0.000 0.251 55 G HA3 -0.302 3.658 3.960 0.000 0.000 0.251 55 G C 0.033 174.934 174.900 0.003 0.000 0.998 55 G CA -0.172 44.930 45.100 0.003 0.000 0.621 55 G HN 0.601 nan 8.290 nan 0.000 0.524 56 Q N 0.088 119.890 119.800 0.003 0.000 2.394 56 Q HA 0.506 4.846 4.340 0.000 0.000 0.248 56 Q C 0.077 176.079 176.000 0.003 0.000 0.992 56 Q CA -0.164 55.641 55.803 0.003 0.000 0.888 56 Q CB 1.866 30.606 28.738 0.004 0.000 1.257 56 Q HN 0.205 nan 8.270 nan 0.000 0.462 57 V N 3.121 123.037 119.914 0.003 0.000 2.439 57 V HA 0.401 4.521 4.120 0.000 0.000 0.282 57 V C 0.079 176.176 176.094 0.004 0.000 1.039 57 V CA -0.380 61.922 62.300 0.003 0.000 0.913 57 V CB 1.186 33.011 31.823 0.003 0.000 0.983 57 V HN 0.610 nan 8.190 nan 0.000 0.460 58 V N 2.445 122.362 119.914 0.005 0.000 3.141 58 V HA 0.721 4.841 4.120 0.000 0.000 0.312 58 V C -0.745 175.354 176.094 0.009 0.000 1.157 58 V CA -1.181 61.123 62.300 0.007 0.000 1.041 58 V CB 2.305 34.132 31.823 0.005 0.000 1.071 58 V HN 0.715 nan 8.190 nan 0.000 0.441 59 K N 0.859 121.268 120.400 0.015 0.000 2.207 59 K HA 0.893 5.213 4.320 0.000 0.000 0.255 59 K C -0.680 175.934 176.600 0.024 0.000 0.941 59 K CA -0.329 55.971 56.287 0.022 0.000 0.825 59 K CB 2.027 34.546 32.500 0.032 0.000 1.119 59 K HN 1.233 nan 8.250 nan 0.000 0.430 60 A N 1.606 124.437 122.820 0.018 0.000 2.549 60 A HA 0.460 4.780 4.320 0.000 0.000 0.297 60 A C -1.574 176.000 177.584 -0.017 0.000 1.061 60 A CA -0.690 51.343 52.037 -0.006 0.000 0.690 60 A CB 1.764 20.743 19.000 -0.034 0.000 1.287 60 A HN 0.454 nan 8.150 nan 0.000 0.402 61 V N 2.736 122.593 119.914 -0.095 0.000 2.481 61 V HA 0.556 4.676 4.120 0.000 0.000 0.286 61 V C -0.243 175.669 176.094 -0.303 0.000 1.042 61 V CA -0.367 61.829 62.300 -0.174 0.000 0.928 61 V CB 1.491 33.106 31.823 -0.347 0.000 0.986 61 V HN 0.788 nan 8.190 nan 0.000 0.462 62 V N 7.501 127.310 119.914 -0.175 0.000 2.508 62 V HA 0.138 4.258 4.120 0.000 0.000 0.281 62 V C 1.006 176.966 176.094 -0.223 0.000 1.041 62 V CA 0.751 62.956 62.300 -0.160 0.000 1.016 62 V CB 1.128 32.913 31.823 -0.064 0.000 0.984 62 V HN 0.944 nan 8.190 nan 0.000 0.478 63 V N 2.331 122.085 119.914 -0.268 0.000 3.645 63 V HA 0.480 4.600 4.120 0.000 0.000 0.275 63 V C 0.662 176.537 176.094 -0.365 0.000 1.356 63 V CA 0.151 62.271 62.300 -0.300 0.000 1.051 63 V CB -0.062 31.550 31.823 -0.351 0.000 0.828 63 V HN 0.768 nan 8.190 nan 0.000 0.441 64 R N 0.937 121.223 120.500 -0.357 0.000 2.584 64 R HA 0.662 5.002 4.340 0.000 0.000 0.276 64 R C -1.069 175.151 176.300 -0.134 0.000 1.046 64 R CA 0.354 56.136 56.100 -0.529 0.000 0.906 64 R CB 2.322 32.186 30.300 -0.727 0.000 1.215 64 R HN 0.518 nan 8.270 nan 0.000 0.449 65 T N -1.749 112.868 114.554 0.106 0.000 2.903 65 T HA 0.342 4.692 4.350 0.000 0.000 0.299 65 T C 0.494 175.318 174.700 0.206 0.000 1.093 65 T CA -1.095 61.083 62.100 0.130 0.000 1.002 65 T CB 2.371 71.301 68.868 0.103 0.000 1.127 65 T HN 0.456 nan 8.240 nan 0.000 0.488 66 K N 0.200 120.673 120.400 0.123 0.000 2.217 66 K HA 0.026 4.346 4.320 0.000 0.000 0.202 66 K C 2.355 178.997 176.600 0.070 0.000 1.051 66 K CA 0.497 56.842 56.287 0.097 0.000 0.952 66 K CB 0.005 32.540 32.500 0.058 0.000 0.736 66 K HN 0.557 nan 8.250 nan 0.000 0.453 67 R N 0.868 121.407 120.500 0.066 0.000 2.075 67 R HA -0.086 4.254 4.340 0.000 0.000 0.232 67 R C 0.695 177.035 176.300 0.068 0.000 1.126 67 R CA 1.351 57.479 56.100 0.048 0.000 0.963 67 R CB -0.169 30.154 30.300 0.038 0.000 0.858 67 R HN 0.280 nan 8.270 nan 0.000 0.435 68 G N -0.492 108.372 108.800 0.107 0.000 2.741 68 G HA2 -0.237 3.723 3.960 0.000 0.000 0.222 68 G HA3 -0.237 3.723 3.960 0.000 0.000 0.222 68 G C -0.610 174.358 174.900 0.114 0.000 1.364 68 G CA -0.291 44.880 45.100 0.118 0.000 0.866 68 G HN 0.773 nan 8.290 nan 0.000 0.555 69 V N -3.346 116.633 119.914 0.110 0.000 2.925 69 V HA 0.893 5.013 4.120 0.000 0.000 0.311 69 V C 0.140 176.267 176.094 0.055 0.000 1.104 69 V CA -0.669 61.682 62.300 0.085 0.000 0.954 69 V CB 1.915 33.781 31.823 0.071 0.000 1.022 69 V HN 1.231 nan 8.190 nan 0.000 0.427 70 R N 2.375 122.869 120.500 -0.011 0.000 2.368 70 R HA 0.615 4.955 4.340 0.000 0.000 0.302 70 R C -0.416 175.755 176.300 -0.215 0.000 1.002 70 R CA -0.639 55.307 56.100 -0.257 0.000 0.929 70 R CB 1.219 31.355 30.300 -0.273 0.000 1.073 70 R HN 0.904 nan 8.270 nan 0.000 0.464 71 R N 3.844 124.176 120.500 -0.280 0.000 2.720 71 R HA 0.274 4.614 4.340 0.000 0.000 0.272 71 R C -1.736 174.471 176.300 -0.156 0.000 0.991 71 R CA -2.002 54.003 56.100 -0.158 0.000 1.010 71 R CB 1.079 31.313 30.300 -0.110 0.000 1.141 71 R HN 0.465 nan 8.270 nan 0.000 0.494 72 P HA -0.171 nan 4.420 nan 0.000 0.218 72 P C 0.158 177.416 177.300 -0.071 0.000 1.148 72 P CA 1.259 64.317 63.100 -0.071 0.000 0.822 72 P CB 0.114 31.788 31.700 -0.043 0.000 0.784 73 D N -2.088 118.269 120.400 -0.070 0.000 2.336 73 D HA 0.106 4.746 4.640 0.000 0.000 0.229 73 D C 1.391 177.651 176.300 -0.067 0.000 1.061 73 D CA 0.538 54.505 54.000 -0.055 0.000 0.875 73 D CB -0.944 39.834 40.800 -0.037 0.000 0.904 73 D HN 0.223 nan 8.370 nan 0.000 0.525 74 G N -0.118 108.611 108.800 -0.119 0.000 2.175 74 G HA2 -0.282 3.678 3.960 0.000 0.000 0.244 74 G HA3 -0.282 3.678 3.960 0.000 0.000 0.244 74 G C 0.428 175.234 174.900 -0.156 0.000 0.982 74 G CA 0.365 45.387 45.100 -0.130 0.000 0.641 74 G HN 0.834 nan 8.290 nan 0.000 0.527 75 S N -0.514 115.096 115.700 -0.149 0.000 2.652 75 S HA 0.783 5.253 4.470 0.000 0.000 0.270 75 S C -0.554 173.923 174.600 -0.205 0.000 1.243 75 S CA -0.519 57.639 58.200 -0.069 0.000 0.999 75 S CB 1.649 64.832 63.200 -0.028 0.000 0.973 75 S HN 0.574 nan 8.310 nan 0.000 0.544 76 Y N -0.243 120.037 120.300 -0.033 0.000 2.421 76 Y HA 0.648 5.198 4.550 0.000 0.000 0.339 76 Y C -0.706 175.151 175.900 -0.072 0.000 0.996 76 Y CA -0.919 57.158 58.100 -0.039 0.000 1.046 76 Y CB 1.560 39.998 38.460 -0.037 0.000 1.226 76 Y HN 0.570 nan 8.280 nan 0.000 0.445 77 I N 4.437 125.042 120.570 0.057 0.000 2.509 77 I HA 0.615 4.785 4.170 0.000 0.000 0.293 77 I C -0.552 175.469 176.117 -0.160 0.000 1.020 77 I CA -0.716 60.523 61.300 -0.102 0.000 1.088 77 I CB 1.696 39.616 38.000 -0.133 0.000 1.267 77 I HN 0.670 nan 8.210 nan 0.000 0.430 78 R N 4.042 124.346 120.500 -0.327 0.000 2.817 78 R HA 0.775 5.115 4.340 0.000 0.000 0.268 78 R C -1.794 174.182 176.300 -0.539 0.000 1.027 78 R CA -0.716 55.232 56.100 -0.253 0.000 0.928 78 R CB 1.540 31.804 30.300 -0.061 0.000 1.228 78 R HN 0.256 nan 8.270 nan 0.000 0.469 79 F N -0.295 119.664 119.950 0.015 0.000 2.654 79 F HA 0.261 4.788 4.527 0.000 0.000 0.334 79 F C 0.665 176.468 175.800 0.006 0.000 1.078 79 F CA -0.812 57.194 58.000 0.010 0.000 0.986 79 F CB 1.430 40.435 39.000 0.007 0.000 1.362 79 F HN 0.754 nan 8.300 nan 0.000 0.498 80 D N -0.825 119.700 120.400 0.209 0.000 2.328 80 D HA 0.050 4.690 4.640 0.000 0.000 0.221 80 D C -0.302 176.054 176.300 0.093 0.000 1.072 80 D CA 0.238 54.303 54.000 0.110 0.000 0.850 80 D CB -0.344 40.501 40.800 0.075 0.000 0.922 80 D HN 0.784 nan 8.370 nan 0.000 0.516 81 E N -1.237 119.031 120.200 0.113 0.000 2.423 81 E HA 0.369 4.719 4.350 0.000 0.000 0.280 81 E C -1.361 175.264 176.600 0.042 0.000 1.030 81 E CA -1.053 55.382 56.400 0.058 0.000 0.812 81 E CB 0.518 30.238 29.700 0.033 0.000 1.313 81 E HN -0.250 nan 8.360 nan 0.000 0.456 82 N N 0.278 118.987 118.700 0.015 0.000 2.457 82 N HA 0.563 5.303 4.740 0.000 0.000 0.250 82 N C -1.307 174.181 175.510 -0.037 0.000 0.982 82 N CA -0.205 52.842 53.050 -0.005 0.000 0.941 82 N CB 1.646 40.138 38.487 0.008 0.000 1.120 82 N HN 0.628 nan 8.380 nan 0.000 0.505 83 A N 0.966 123.737 122.820 -0.082 0.000 2.469 83 A HA 0.824 5.144 4.320 0.000 0.000 0.299 83 A C -0.247 177.257 177.584 -0.133 0.000 1.098 83 A CA -0.647 51.330 52.037 -0.100 0.000 0.737 83 A CB 0.934 19.862 19.000 -0.121 0.000 1.312 83 A HN 0.775 nan 8.150 nan 0.000 0.414 84 C N -0.820 118.405 119.300 -0.126 0.000 3.236 84 C HA 0.915 5.375 4.460 0.000 0.000 0.312 84 C C -0.923 173.966 174.990 -0.167 0.000 1.374 84 C CA -0.758 58.163 59.018 -0.162 0.000 1.455 84 C CB 0.825 28.497 27.740 -0.114 0.000 1.834 84 C HN 0.795 nan 8.230 nan 0.000 0.460 85 V N 2.166 121.949 119.914 -0.220 0.000 2.540 85 V HA 0.448 4.568 4.120 0.000 0.000 0.302 85 V C 0.393 176.424 176.094 -0.105 0.000 1.035 85 V CA -0.267 61.927 62.300 -0.177 0.000 0.873 85 V CB 1.377 33.047 31.823 -0.254 0.000 0.992 85 V HN 0.898 nan 8.190 nan 0.000 0.428 86 I N 4.614 125.156 120.570 -0.047 0.000 3.128 86 I HA 0.487 4.657 4.170 0.000 0.000 0.196 86 I C -0.088 176.047 176.117 0.031 0.000 1.391 86 I CA -0.377 60.919 61.300 -0.008 0.000 0.639 86 I CB 0.535 38.531 38.000 -0.006 0.000 1.842 86 I HN 0.697 nan 8.210 nan 0.000 0.971 87 I N -2.510 118.077 120.570 0.029 0.000 2.626 87 I HA 0.189 4.359 4.170 0.000 0.000 0.296 87 I C -0.657 175.486 176.117 0.044 0.000 1.759 87 I CA -0.889 60.446 61.300 0.058 0.000 1.081 87 I CB 0.539 38.615 38.000 0.127 0.000 1.615 87 I HN 0.445 nan 8.210 nan 0.000 0.490 88 R N 3.220 123.744 120.500 0.039 0.000 2.980 88 R HA 0.124 4.464 4.340 0.000 0.000 0.285 88 R C 0.404 176.724 176.300 0.033 0.000 1.072 88 R CA 0.002 56.119 56.100 0.027 0.000 1.203 88 R CB 0.231 30.541 30.300 0.017 0.000 1.163 88 R HN 0.647 nan 8.270 nan 0.000 0.545 89 D N 1.000 121.412 120.400 0.020 0.000 2.218 89 D HA -0.134 4.506 4.640 0.000 0.000 0.204 89 D C 0.912 177.214 176.300 0.005 0.000 0.976 89 D CA 1.313 55.322 54.000 0.015 0.000 0.853 89 D CB -0.202 40.602 40.800 0.007 0.000 0.939 89 D HN 0.535 nan 8.370 nan 0.000 0.481 90 D N 0.135 120.534 120.400 -0.001 0.000 2.319 90 D HA -0.037 4.603 4.640 0.000 0.000 0.230 90 D C 0.538 176.818 176.300 -0.034 0.000 1.094 90 D CA 0.024 54.010 54.000 -0.022 0.000 0.856 90 D CB 0.005 40.792 40.800 -0.020 0.000 0.915 90 D HN 0.083 nan 8.370 nan 0.000 0.517 91 K N -1.425 118.979 120.400 0.007 0.000 3.587 91 K HA -0.134 4.186 4.320 0.000 0.000 0.294 91 K C -0.222 176.450 176.600 0.120 0.000 1.279 91 K CA 0.871 57.195 56.287 0.062 0.000 1.004 91 K CB -1.951 30.428 32.500 -0.200 0.000 1.276 91 K HN 0.144 nan 8.250 nan 0.000 0.459 92 S N 2.210 117.942 115.700 0.054 0.000 2.564 92 S HA 0.193 4.663 4.470 0.000 0.000 0.278 92 S C -1.971 172.658 174.600 0.048 0.000 1.333 92 S CA -0.899 57.329 58.200 0.046 0.000 1.048 92 S CB 0.744 63.954 63.200 0.016 0.000 0.900 92 S HN 0.065 nan 8.310 nan 0.000 0.505 93 P HA 0.219 nan 4.420 nan 0.000 0.275 93 P C 0.073 177.371 177.300 -0.002 0.000 1.228 93 P CA -0.361 62.744 63.100 0.008 0.000 0.786 93 P CB 0.770 32.459 31.700 -0.018 0.000 0.927 94 R N 1.363 121.860 120.500 -0.006 0.000 2.153 94 R HA 0.079 4.419 4.340 0.000 0.000 0.218 94 R C 1.513 177.805 176.300 -0.014 0.000 1.072 94 R CA 0.828 56.925 56.100 -0.006 0.000 0.990 94 R CB -0.286 30.013 30.300 -0.001 0.000 0.889 94 R HN 0.581 nan 8.270 nan 0.000 0.452 95 G N -0.563 108.220 108.800 -0.028 0.000 2.557 95 G HA2 0.153 4.113 3.960 0.000 0.000 0.292 95 G HA3 0.153 4.113 3.960 0.000 0.000 0.292 95 G C 0.588 175.455 174.900 -0.056 0.000 1.237 95 G CA -0.140 44.935 45.100 -0.040 0.000 0.978 95 G HN 0.195 nan 8.290 nan 0.000 0.498 96 T N -2.896 111.617 114.554 -0.067 0.000 3.044 96 T HA 0.376 4.726 4.350 0.000 0.000 0.260 96 T C 0.662 175.292 174.700 -0.115 0.000 1.019 96 T CA -0.203 61.856 62.100 -0.068 0.000 0.921 96 T CB 0.337 69.183 68.868 -0.037 0.000 1.053 96 T HN 0.262 nan 8.240 nan 0.000 0.533 97 R N 0.869 121.244 120.500 -0.208 0.000 2.725 97 R HA 0.617 4.957 4.340 0.000 0.000 0.277 97 R C -1.359 174.578 176.300 -0.603 0.000 0.987 97 R CA -0.984 54.898 56.100 -0.363 0.000 0.901 97 R CB 1.753 31.811 30.300 -0.404 0.000 1.207 97 R HN 0.189 nan 8.270 nan 0.000 0.463 98 I N 2.845 123.078 120.570 -0.561 0.000 2.474 98 I HA 0.453 4.623 4.170 0.000 0.000 0.294 98 I C -0.500 175.298 176.117 -0.533 0.000 1.005 98 I CA -0.829 60.176 61.300 -0.492 0.000 1.113 98 I CB 1.232 39.100 38.000 -0.220 0.000 1.289 98 I HN 0.351 nan 8.210 nan 0.000 0.436 99 F N 2.415 122.354 119.950 -0.018 0.000 2.469 99 F HA 0.745 5.272 4.527 0.000 0.000 0.332 99 F C 0.863 176.654 175.800 -0.016 0.000 1.103 99 F CA -0.725 57.267 58.000 -0.013 0.000 0.979 99 F CB 1.499 40.492 39.000 -0.011 0.000 1.137 99 F HN 0.720 nan 8.300 nan 0.000 0.463 100 G N 2.988 111.901 108.800 0.188 0.000 2.758 100 G HA2 -0.073 3.887 3.960 0.000 0.000 0.686 100 G HA3 -0.073 3.887 3.960 0.000 0.000 0.686 100 G C -3.090 171.845 174.900 0.059 0.000 1.389 100 G CA -1.426 43.736 45.100 0.104 0.000 0.845 100 G HN 0.532 nan 8.290 nan 0.000 0.572 101 P HA 0.485 nan 4.420 nan 0.000 0.271 101 P C 0.238 177.544 177.300 0.011 0.000 1.218 101 P CA 0.311 63.448 63.100 0.061 0.000 0.780 101 P CB 1.410 33.175 31.700 0.109 0.000 0.901 102 V N -1.339 118.569 119.914 -0.011 0.000 2.914 102 V HA 0.850 4.970 4.120 0.000 0.000 0.314 102 V C -0.228 175.811 176.094 -0.092 0.000 1.084 102 V CA -1.485 60.724 62.300 -0.152 0.000 0.963 102 V CB 1.396 33.136 31.823 -0.138 0.000 1.025 102 V HN 0.695 nan 8.190 nan 0.000 0.432 103 A N 2.508 125.064 122.820 -0.441 0.000 2.388 103 A HA 0.511 4.831 4.320 0.000 0.000 0.257 103 A C 1.115 178.794 177.584 0.157 0.000 1.095 103 A CA -0.024 52.082 52.037 0.114 0.000 0.791 103 A CB 0.253 19.035 19.000 -0.364 0.000 1.029 103 A HN 1.076 nan 8.150 nan 0.000 0.489 104 R N 0.479 121.130 120.500 0.252 0.000 2.237 104 R HA -0.126 4.214 4.340 0.000 0.000 0.219 104 R C 0.874 177.245 176.300 0.118 0.000 1.080 104 R CA 1.618 57.802 56.100 0.139 0.000 0.995 104 R CB -0.070 30.300 30.300 0.116 0.000 0.875 104 R HN 0.868 nan 8.270 nan 0.000 0.462 105 E N 0.570 120.860 120.200 0.149 0.000 2.219 105 E HA -0.190 4.160 4.350 0.000 0.000 0.198 105 E C 1.665 178.326 176.600 0.102 0.000 0.998 105 E CA 1.030 57.501 56.400 0.118 0.000 0.818 105 E CB -0.136 29.647 29.700 0.139 0.000 0.741 105 E HN 0.387 nan 8.360 nan 0.000 0.477 106 L N 0.019 121.290 121.223 0.081 0.000 2.191 106 L HA -0.186 4.154 4.340 0.000 0.000 0.212 106 L C 2.407 179.393 176.870 0.194 0.000 1.103 106 L CA 1.033 55.950 54.840 0.128 0.000 0.769 106 L CB -0.308 41.771 42.059 0.033 0.000 0.908 106 L HN 0.072 nan 8.230 nan 0.000 0.438 107 R N 0.693 121.263 120.500 0.118 0.000 2.091 107 R HA -0.188 4.152 4.340 0.000 0.000 0.238 107 R C 1.725 178.067 176.300 0.071 0.000 1.136 107 R CA 1.771 57.923 56.100 0.087 0.000 0.959 107 R CB -0.442 29.895 30.300 0.062 0.000 0.856 107 R HN 0.265 nan 8.270 nan 0.000 0.437 108 D N 0.095 120.541 120.400 0.076 0.000 2.219 108 D HA -0.096 4.544 4.640 0.000 0.000 0.205 108 D C 0.799 177.127 176.300 0.048 0.000 0.970 108 D CA 0.968 55.000 54.000 0.054 0.000 0.851 108 D CB 0.082 40.915 40.800 0.056 0.000 0.943 108 D HN 0.149 nan 8.370 nan 0.000 0.488 109 K N 0.681 121.140 120.400 0.098 0.000 2.410 109 K HA 0.026 4.346 4.320 0.000 0.000 0.200 109 K C -0.103 176.388 176.600 -0.182 0.000 1.023 109 K CA -0.120 56.206 56.287 0.064 0.000 1.149 109 K CB 0.515 33.197 32.500 0.303 0.000 0.859 109 K HN -0.063 nan 8.250 nan 0.000 0.514 110 D N -0.334 119.992 120.400 -0.124 0.000 2.981 110 D HA -0.197 4.443 4.640 0.000 0.000 0.223 110 D C -1.079 175.023 176.300 -0.329 0.000 1.151 110 D CA 0.366 54.236 54.000 -0.217 0.000 0.827 110 D CB -1.702 38.946 40.800 -0.252 0.000 1.101 110 D HN 0.125 nan 8.370 nan 0.000 0.426 111 F N 0.586 120.528 119.950 -0.013 0.000 2.660 111 F HA 0.243 4.770 4.527 0.000 0.000 0.342 111 F C 1.740 177.528 175.800 -0.020 0.000 1.195 111 F CA -0.527 57.462 58.000 -0.020 0.000 1.300 111 F CB 0.140 39.124 39.000 -0.026 0.000 1.616 111 F HN 0.018 nan 8.300 nan 0.000 0.592 112 M N -0.353 119.281 119.600 0.058 0.000 2.159 112 M HA -0.172 4.308 4.480 0.000 0.000 0.263 112 M C 2.378 178.702 176.300 0.040 0.000 1.063 112 M CA 1.384 56.707 55.300 0.039 0.000 1.110 112 M CB -0.736 31.865 32.600 0.002 0.000 1.374 112 M HN 0.186 nan 8.290 nan 0.000 0.411 113 K N 1.113 121.537 120.400 0.041 0.000 2.057 113 K HA 0.023 4.343 4.320 0.000 0.000 0.206 113 K C 1.776 178.391 176.600 0.024 0.000 1.050 113 K CA 1.190 57.492 56.287 0.026 0.000 0.935 113 K CB -0.497 32.017 32.500 0.022 0.000 0.715 113 K HN 0.312 nan 8.250 nan 0.000 0.439 114 I N 0.466 121.067 120.570 0.051 0.000 2.226 114 I HA -0.264 3.906 4.170 0.000 0.000 0.245 114 I C 1.891 178.011 176.117 0.004 0.000 1.100 114 I CA 0.783 62.092 61.300 0.015 0.000 1.374 114 I CB -0.279 37.730 38.000 0.016 0.000 1.057 114 I HN 0.129 nan 8.210 nan 0.000 0.413 115 I N 0.915 121.504 120.570 0.032 0.000 2.264 115 I HA -0.269 3.901 4.170 0.000 0.000 0.248 115 I C 2.869 178.993 176.117 0.012 0.000 1.111 115 I CA 2.027 63.341 61.300 0.024 0.000 1.382 115 I CB -1.182 36.844 38.000 0.043 0.000 1.060 115 I HN 0.357 nan 8.210 nan 0.000 0.418 116 S N 0.835 116.541 115.700 0.010 0.000 2.387 116 S HA -0.069 4.401 4.470 0.000 0.000 0.226 116 S C 1.996 176.591 174.600 -0.008 0.000 1.026 116 S CA 0.713 58.914 58.200 0.003 0.000 0.972 116 S CB -0.704 62.498 63.200 0.003 0.000 0.814 116 S HN 0.447 nan 8.310 nan 0.000 0.477 117 L N 1.409 122.619 121.223 -0.020 0.000 2.313 117 L HA 0.278 4.618 4.340 0.000 0.000 0.214 117 L C 1.583 178.423 176.870 -0.050 0.000 1.119 117 L CA 0.173 54.988 54.840 -0.042 0.000 0.809 117 L CB -0.769 41.251 42.059 -0.065 0.000 0.933 117 L HN 0.361 nan 8.230 nan 0.000 0.449 118 A N 0.685 123.482 122.820 -0.038 0.000 2.540 118 A HA 0.130 4.450 4.320 0.000 0.000 0.239 118 A C -1.361 176.218 177.584 -0.008 0.000 1.061 118 A CA -0.812 51.206 52.037 -0.032 0.000 0.758 118 A CB -0.115 18.872 19.000 -0.022 0.000 0.991 118 A HN 0.032 nan 8.150 nan 0.000 0.502 119 P HA -0.066 nan 4.420 nan 0.000 0.216 119 P C 0.332 177.650 177.300 0.030 0.000 1.150 119 P CA 1.487 64.603 63.100 0.026 0.000 0.837 119 P CB 0.331 32.062 31.700 0.051 0.000 0.786 120 E N -1.788 118.432 120.200 0.034 0.000 2.375 120 E HA 0.384 4.734 4.350 0.000 0.000 0.280 120 E C -1.831 174.799 176.600 0.051 0.000 0.972 120 E CA -0.722 55.703 56.400 0.042 0.000 0.782 120 E CB 1.872 31.601 29.700 0.049 0.000 1.229 120 E HN -0.409 nan 8.360 nan 0.000 0.439 121 V N 4.696 124.645 119.914 0.059 0.000 2.448 121 V HA 0.508 4.628 4.120 0.000 0.000 0.295 121 V C 0.099 176.257 176.094 0.106 0.000 1.025 121 V CA -0.466 61.882 62.300 0.080 0.000 0.859 121 V CB 1.249 33.109 31.823 0.061 0.000 0.988 121 V HN 0.592 nan 8.190 nan 0.000 0.431 122 I N 0.000 120.675 120.570 0.176 0.000 2.984 122 I HA 0.000 4.170 4.170 0.000 0.000 0.288 122 I CA 0.000 61.389 61.300 0.149 0.000 1.566 122 I CB 0.000 38.099 38.000 0.166 0.000 1.214 122 I HN 0.000 nan 8.210 nan 0.000 0.494