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 7msf_1_C DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELPVA AWRSYLNMEL TIPIFATNSD DATA SEQUENCE CELIVKAMQG LLKDGNPIPS AIAANSGIY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.632 177.584 0.080 0.000 1.274 1 A CA 0.000 52.072 52.037 0.058 0.000 0.836 1 A CB 0.000 19.031 19.000 0.052 0.000 0.831 2 S N -0.104 115.653 115.700 0.095 0.000 2.583 2 S HA 0.464 4.934 4.470 0.000 0.000 0.294 2 S C -0.647 174.044 174.600 0.152 0.000 1.121 2 S CA 0.160 58.442 58.200 0.136 0.000 0.910 2 S CB 0.748 64.036 63.200 0.147 0.000 1.102 2 S HN 1.731 nan 8.310 nan 0.000 0.451 3 N N 2.559 121.375 118.700 0.193 0.000 2.205 3 N HA 0.139 4.879 4.740 0.000 0.000 0.201 3 N C -0.190 175.540 175.510 0.367 0.000 1.128 3 N CA -0.175 52.999 53.050 0.207 0.000 0.867 3 N CB -0.060 38.517 38.487 0.150 0.000 0.996 3 N HN 0.395 nan 8.380 nan 0.000 0.503 4 F N 3.211 123.253 119.950 0.154 0.000 2.660 4 F HA 0.381 4.908 4.527 0.000 0.000 0.342 4 F C 0.211 176.109 175.800 0.162 0.000 1.195 4 F CA -1.024 57.044 58.000 0.114 0.000 1.300 4 F CB -0.905 38.054 39.000 -0.069 0.000 1.616 4 F HN 0.024 nan 8.300 nan 0.000 0.592 5 T N -0.597 114.149 114.554 0.319 0.000 2.905 5 T HA 0.430 4.780 4.350 0.000 0.000 0.283 5 T C -0.305 174.629 174.700 0.390 0.000 1.031 5 T CA -0.965 61.248 62.100 0.188 0.000 1.002 5 T CB 1.652 70.621 68.868 0.168 0.000 1.200 5 T HN 0.458 nan 8.240 nan 0.000 0.560 6 Q N 0.343 120.279 119.800 0.226 0.000 2.259 6 Q HA 0.581 4.921 4.340 0.000 0.000 0.246 6 Q C -1.170 174.984 176.000 0.258 0.000 0.920 6 Q CA -0.925 55.012 55.803 0.223 0.000 0.895 6 Q CB 0.671 29.443 28.738 0.056 0.000 1.220 6 Q HN 0.766 nan 8.270 nan 0.000 0.439 7 F N -1.456 118.484 119.950 -0.018 0.000 2.686 7 F HA 0.586 5.113 4.527 -0.000 0.000 0.311 7 F C -1.683 174.054 175.800 -0.106 0.000 1.128 7 F CA -1.507 56.446 58.000 -0.078 0.000 0.946 7 F CB 0.822 39.743 39.000 -0.132 0.000 1.336 7 F HN 0.242 nan 8.300 nan 0.000 0.457 8 V N 3.353 123.299 119.914 0.053 0.000 2.405 8 V HA 0.090 4.210 4.120 0.000 0.000 0.264 8 V C 0.705 176.779 176.094 -0.033 0.000 1.048 8 V CA -0.105 62.151 62.300 -0.073 0.000 0.966 8 V CB 0.636 32.446 31.823 -0.022 0.000 1.015 8 V HN 0.881 nan 8.190 nan 0.000 0.477 9 L N 6.710 127.782 121.223 -0.252 0.000 2.162 9 L HA 0.236 4.576 4.340 0.000 0.000 0.205 9 L C 0.678 177.481 176.870 -0.113 0.000 1.086 9 L CA 1.706 56.448 54.840 -0.164 0.000 0.778 9 L CB 0.498 42.361 42.059 -0.327 0.000 0.928 9 L HN 0.435 nan 8.230 nan 0.000 0.446 10 V N 0.839 120.641 119.914 -0.187 0.000 2.483 10 V HA 0.309 4.429 4.120 0.000 0.000 0.297 10 V C -0.954 175.078 176.094 -0.103 0.000 1.027 10 V CA -0.840 61.380 62.300 -0.135 0.000 0.855 10 V CB 1.361 33.070 31.823 -0.190 0.000 0.995 10 V HN 0.018 nan 8.190 nan 0.000 0.424 11 D N 3.912 124.278 120.400 -0.057 0.000 2.564 11 D HA 0.138 4.778 4.640 0.000 0.000 0.226 11 D C 0.145 176.424 176.300 -0.035 0.000 1.149 11 D CA -0.138 53.836 54.000 -0.043 0.000 0.994 11 D CB 0.189 40.974 40.800 -0.025 0.000 1.029 11 D HN 0.379 nan 8.370 nan 0.000 0.517 12 N N 1.903 120.577 118.700 -0.043 0.000 3.245 12 N HA 0.291 5.031 4.740 0.000 0.000 0.296 12 N C 0.944 176.439 175.510 -0.025 0.000 1.254 12 N CA 0.374 53.406 53.050 -0.030 0.000 1.190 12 N CB 0.194 38.661 38.487 -0.033 0.000 1.460 12 N HN 0.610 nan 8.380 nan 0.000 0.538 13 G N 1.034 109.822 108.800 -0.020 0.000 2.552 13 G HA2 -0.261 3.699 3.960 0.000 0.000 0.267 13 G HA3 -0.261 3.699 3.960 0.000 0.000 0.267 13 G C 0.536 175.424 174.900 -0.020 0.000 1.174 13 G CA 0.060 45.150 45.100 -0.017 0.000 0.955 13 G HN 0.590 nan 8.290 nan 0.000 0.546 14 G N -1.065 107.723 108.800 -0.020 0.000 3.815 14 G HA2 0.565 4.525 3.960 0.000 0.000 0.265 14 G HA3 0.565 4.525 3.960 0.000 0.000 0.265 14 G C 0.950 175.836 174.900 -0.024 0.000 1.026 14 G CA 1.631 46.719 45.100 -0.021 0.000 0.868 14 G HN 1.719 nan 8.290 nan 0.000 0.476 15 T N -3.192 111.346 114.554 -0.026 0.000 3.330 15 T HA 0.208 4.558 4.350 0.000 0.000 0.240 15 T C 2.138 176.817 174.700 -0.035 0.000 0.988 15 T CA 1.046 63.130 62.100 -0.027 0.000 1.253 15 T CB -0.291 68.565 68.868 -0.020 0.000 1.163 15 T HN 0.160 nan 8.240 nan 0.000 0.382 16 G N 2.545 111.325 108.800 -0.033 0.000 3.229 16 G HA2 0.161 4.121 3.960 0.000 0.000 0.214 16 G HA3 0.161 4.121 3.960 0.000 0.000 0.214 16 G C -0.469 174.393 174.900 -0.063 0.000 1.256 16 G CA -0.297 44.779 45.100 -0.039 0.000 1.042 16 G HN 0.433 nan 8.290 nan 0.000 0.497 17 D N 0.230 120.588 120.400 -0.070 0.000 2.417 17 D HA 0.191 4.831 4.640 0.000 0.000 0.250 17 D C 0.204 176.415 176.300 -0.149 0.000 1.166 17 D CA 0.169 54.110 54.000 -0.098 0.000 0.881 17 D CB 1.908 42.660 40.800 -0.079 0.000 1.164 17 D HN -0.098 nan 8.370 nan 0.000 0.467 18 V N 3.530 123.307 119.914 -0.228 0.000 2.364 18 V HA 0.243 4.363 4.120 0.000 0.000 0.272 18 V C 0.601 176.490 176.094 -0.343 0.000 1.036 18 V CA -0.249 61.835 62.300 -0.359 0.000 0.880 18 V CB 1.379 32.784 31.823 -0.698 0.000 0.991 18 V HN 0.475 nan 8.190 nan 0.000 0.460 19 T N 4.832 119.217 114.554 -0.283 0.000 2.823 19 T HA 0.620 4.970 4.350 0.000 0.000 0.279 19 T C -0.278 174.243 174.700 -0.298 0.000 0.998 19 T CA -0.411 61.522 62.100 -0.279 0.000 0.994 19 T CB 1.709 70.475 68.868 -0.170 0.000 0.960 19 T HN 0.638 nan 8.240 nan 0.000 0.448 20 V N 0.244 119.901 119.914 -0.429 0.000 2.628 20 V HA 1.020 5.140 4.120 0.000 0.000 0.306 20 V C -0.284 175.734 176.094 -0.127 0.000 1.045 20 V CA -1.202 60.921 62.300 -0.294 0.000 0.905 20 V CB 1.185 32.769 31.823 -0.398 0.000 0.997 20 V HN 1.055 nan 8.190 nan 0.000 0.436 21 A N 4.367 127.204 122.820 0.028 0.000 2.374 21 A HA 0.989 5.309 4.320 0.000 0.000 0.317 21 A C -2.955 174.621 177.584 -0.015 0.000 1.094 21 A CA -2.255 49.814 52.037 0.054 0.000 0.765 21 A CB 1.614 20.594 19.000 -0.033 0.000 1.268 21 A HN 0.745 nan 8.150 nan 0.000 0.438 22 P HA 0.019 nan 4.420 nan 0.000 0.264 22 P C 0.660 177.741 177.300 -0.364 0.000 1.183 22 P CA 0.893 63.490 63.100 -0.837 0.000 0.763 22 P CB 0.954 31.720 31.700 -1.556 0.000 0.807 23 S N 1.712 117.304 115.700 -0.180 0.000 2.818 23 S HA 0.134 4.604 4.470 0.000 0.000 0.251 23 S C 0.367 174.997 174.600 0.051 0.000 1.083 23 S CA -0.086 58.093 58.200 -0.036 0.000 0.871 23 S CB 0.125 63.333 63.200 0.013 0.000 0.831 23 S HN 0.543 nan 8.310 nan 0.000 0.470 24 N N -0.475 118.307 118.700 0.137 0.000 2.636 24 N HA 0.286 5.026 4.740 0.000 0.000 0.261 24 N C -2.364 173.284 175.510 0.230 0.000 1.195 24 N CA -0.284 52.872 53.050 0.176 0.000 0.902 24 N CB 1.625 40.174 38.487 0.103 0.000 1.627 24 N HN 0.157 nan 8.380 nan 0.000 0.491 25 F N 2.007 121.945 119.950 -0.020 0.000 2.566 25 F HA 0.556 5.083 4.527 -0.000 0.000 0.352 25 F C -0.897 174.825 175.800 -0.130 0.000 1.534 25 F CA -0.761 57.112 58.000 -0.212 0.000 1.097 25 F CB -0.133 38.610 39.000 -0.428 0.000 1.488 25 F HN 0.562 nan 8.300 nan 0.000 0.562 26 A N 1.316 124.225 122.820 0.149 0.000 2.303 26 A HA 0.531 4.851 4.320 0.000 0.000 0.317 26 A C 0.562 178.163 177.584 0.028 0.000 1.149 26 A CA -0.271 51.785 52.037 0.031 0.000 0.822 26 A CB 0.125 19.144 19.000 0.031 0.000 1.131 26 A HN 0.614 nan 8.150 nan 0.000 0.493 27 N N 0.394 119.074 118.700 -0.034 0.000 2.727 27 N HA -0.186 4.554 4.740 0.000 0.000 0.249 27 N C 0.807 176.318 175.510 0.001 0.000 1.048 27 N CA 1.551 54.586 53.050 -0.025 0.000 0.714 27 N CB -1.133 37.354 38.487 0.000 0.000 0.959 27 N HN 2.011 nan 8.380 nan 0.000 0.544 28 G N -2.217 106.570 108.800 -0.022 0.000 2.168 28 G HA2 -0.305 3.655 3.960 0.000 0.000 0.257 28 G HA3 -0.305 3.655 3.960 0.000 0.000 0.257 28 G C -0.004 175.042 174.900 0.242 0.000 0.997 28 G CA 0.415 45.566 45.100 0.085 0.000 0.708 28 G HN 0.510 nan 8.290 nan 0.000 0.520 29 V N 0.725 120.784 119.914 0.243 0.000 2.350 29 V HA 0.751 4.871 4.120 0.000 0.000 0.285 29 V C 0.664 176.772 176.094 0.023 0.000 1.014 29 V CA -0.532 61.850 62.300 0.136 0.000 0.831 29 V CB 1.264 33.144 31.823 0.095 0.000 1.000 29 V HN 0.996 nan 8.190 nan 0.000 0.433 30 A N 4.307 126.920 122.820 -0.344 0.000 2.363 30 A HA 0.662 4.982 4.320 0.000 0.000 0.270 30 A C 0.032 177.414 177.584 -0.338 0.000 1.121 30 A CA -0.211 51.276 52.037 -0.917 0.000 0.800 30 A CB 0.473 18.611 19.000 -1.436 0.000 1.052 30 A HN 0.892 nan 8.150 nan 0.000 0.493 31 E N 2.847 122.880 120.200 -0.279 0.000 2.275 31 E HA 0.417 4.767 4.350 0.000 0.000 0.270 31 E C -1.554 175.074 176.600 0.047 0.000 0.882 31 E CA -0.550 55.887 56.400 0.061 0.000 0.758 31 E CB 1.143 30.903 29.700 0.100 0.000 1.195 31 E HN 0.759 nan 8.360 nan 0.000 0.419 32 W N 4.982 126.378 121.300 0.162 0.000 2.689 32 W HA 0.569 5.229 4.660 -0.000 0.000 0.340 32 W C -0.341 176.192 176.519 0.022 0.000 1.060 32 W CA -0.889 56.499 57.345 0.072 0.000 1.218 32 W CB 1.735 31.226 29.460 0.050 0.000 1.410 32 W HN 0.371 nan 8.180 nan 0.000 0.528 33 I N 1.756 122.444 120.570 0.197 0.000 2.722 33 I HA 0.105 4.275 4.170 0.000 0.000 0.295 33 I C 0.333 176.481 176.117 0.052 0.000 1.161 33 I CA -0.740 60.628 61.300 0.114 0.000 1.032 33 I CB 1.943 39.991 38.000 0.081 0.000 1.244 33 I HN 0.302 nan 8.210 nan 0.000 0.421 34 S N 3.042 118.771 115.700 0.048 0.000 2.614 34 S HA 0.413 4.883 4.470 0.000 0.000 0.265 34 S C 0.306 174.912 174.600 0.010 0.000 1.303 34 S CA -0.423 57.778 58.200 0.001 0.000 1.000 34 S CB 1.632 64.849 63.200 0.028 0.000 0.935 34 S HN 0.606 nan 8.310 nan 0.000 0.551 35 S N 1.177 116.869 115.700 -0.013 0.000 2.608 35 S HA 0.373 4.843 4.470 0.000 0.000 0.261 35 S C 0.380 174.981 174.600 0.002 0.000 1.314 35 S CA -0.159 58.035 58.200 -0.009 0.000 0.992 35 S CB -0.659 62.529 63.200 -0.021 0.000 0.935 35 S HN 0.853 nan 8.310 nan 0.000 0.564 36 N N -0.400 118.298 118.700 -0.002 0.000 6.932 36 N HA -0.179 4.561 4.740 0.000 0.000 0.423 36 N C -0.875 174.636 175.510 0.001 0.000 0.940 36 N CA 0.788 53.837 53.050 -0.002 0.000 1.283 36 N CB -1.162 37.323 38.487 -0.003 0.000 0.827 36 N HN 0.707 nan 8.380 nan 0.000 0.267 37 S N 1.047 116.745 115.700 -0.003 0.000 3.298 37 S HA -0.153 4.317 4.470 0.000 0.000 0.389 37 S C 1.516 176.115 174.600 -0.002 0.000 1.186 37 S CA 0.689 58.886 58.200 -0.005 0.000 1.034 37 S CB 0.618 63.810 63.200 -0.013 0.000 0.735 37 S HN 0.603 nan 8.310 nan 0.000 0.510 38 R N 4.076 124.577 120.500 0.003 0.000 2.127 38 R HA -0.153 4.187 4.340 0.000 0.000 0.238 38 R C 2.220 178.519 176.300 -0.001 0.000 1.134 38 R CA 2.194 58.299 56.100 0.009 0.000 0.975 38 R CB -1.087 29.222 30.300 0.015 0.000 0.865 38 R HN 0.752 nan 8.270 nan 0.000 0.447 39 S N -0.468 115.226 115.700 -0.009 0.000 2.419 39 S HA -0.180 4.290 4.470 0.000 0.000 0.235 39 S C 1.343 175.914 174.600 -0.048 0.000 1.019 39 S CA 1.284 59.472 58.200 -0.021 0.000 0.982 39 S CB -0.218 62.970 63.200 -0.020 0.000 0.789 39 S HN 0.622 nan 8.310 nan 0.000 0.490 40 Q N 0.564 120.333 119.800 -0.050 0.000 2.159 40 Q HA 0.543 4.883 4.340 0.000 0.000 0.217 40 Q C 0.212 176.169 176.000 -0.073 0.000 0.818 40 Q CA -0.079 55.673 55.803 -0.085 0.000 1.008 40 Q CB 0.908 29.603 28.738 -0.072 0.000 1.148 40 Q HN 0.642 nan 8.270 nan 0.000 0.491 41 A N 0.315 123.115 122.820 -0.033 0.000 2.304 41 A HA 0.436 4.756 4.320 0.000 0.000 0.271 41 A C -0.966 176.623 177.584 0.009 0.000 1.091 41 A CA -0.270 51.788 52.037 0.034 0.000 0.812 41 A CB 0.292 19.321 19.000 0.049 0.000 1.056 41 A HN 0.194 nan 8.150 nan 0.000 0.489 42 Y N 0.360 120.628 120.300 -0.052 0.000 2.301 42 Y HA 0.478 5.029 4.550 0.000 0.000 0.325 42 Y C 0.655 176.546 175.900 -0.015 0.000 1.203 42 Y CA 0.503 58.571 58.100 -0.053 0.000 1.255 42 Y CB 1.190 39.606 38.460 -0.074 0.000 1.232 42 Y HN 0.678 nan 8.280 nan 0.000 0.501 43 K N 1.628 122.114 120.400 0.143 0.000 2.427 43 K HA 0.781 5.101 4.320 0.000 0.000 0.252 43 K C -2.218 174.488 176.600 0.177 0.000 0.931 43 K CA -0.627 55.751 56.287 0.151 0.000 0.793 43 K CB 1.561 34.131 32.500 0.117 0.000 1.211 43 K HN 0.484 nan 8.250 nan 0.000 0.426 44 V N 2.696 122.760 119.914 0.251 0.000 2.686 44 V HA 0.475 4.595 4.120 0.000 0.000 0.306 44 V C -0.715 175.648 176.094 0.448 0.000 1.065 44 V CA -0.673 61.797 62.300 0.283 0.000 0.894 44 V CB 1.878 33.828 31.823 0.213 0.000 1.004 44 V HN 1.009 nan 8.190 nan 0.000 0.424 45 T N 0.713 115.475 114.554 0.347 0.000 2.906 45 T HA 0.775 5.125 4.350 0.000 0.000 0.295 45 T C -0.893 173.997 174.700 0.317 0.000 1.061 45 T CA -0.739 61.574 62.100 0.354 0.000 1.000 45 T CB 1.787 70.786 68.868 0.218 0.000 1.103 45 T HN 0.973 nan 8.240 nan 0.000 0.486 46 C N 2.523 122.014 119.300 0.319 0.000 2.880 46 C HA 0.929 5.389 4.460 0.000 0.000 0.320 46 C C -1.028 174.053 174.990 0.153 0.000 1.176 46 C CA 0.252 59.420 59.018 0.250 0.000 1.390 46 C CB 0.702 28.636 27.740 0.323 0.000 1.846 46 C HN 1.594 nan 8.230 nan 0.000 0.478 47 S N 3.718 119.501 115.700 0.138 0.000 2.537 47 S HA 0.827 5.297 4.470 0.000 0.000 0.271 47 S C -1.409 173.197 174.600 0.010 0.000 1.148 47 S CA -0.536 57.710 58.200 0.078 0.000 0.868 47 S CB 1.070 64.311 63.200 0.069 0.000 1.115 47 S HN 1.427 nan 8.310 nan 0.000 0.461 48 V N 1.474 121.334 119.914 -0.090 0.000 2.960 48 V HA 0.954 5.074 4.120 0.000 0.000 0.315 48 V C -0.171 175.813 176.094 -0.184 0.000 1.087 48 V CA -0.950 61.168 62.300 -0.303 0.000 0.982 48 V CB 1.608 33.102 31.823 -0.548 0.000 1.039 48 V HN 1.318 nan 8.190 nan 0.000 0.437 49 R N 1.504 121.883 120.500 -0.202 0.000 2.709 49 R HA 0.469 4.809 4.340 0.000 0.000 0.270 49 R C -1.601 174.630 176.300 -0.115 0.000 1.038 49 R CA -0.883 55.145 56.100 -0.121 0.000 0.872 49 R CB 1.684 31.942 30.300 -0.071 0.000 1.259 49 R HN 0.572 nan 8.270 nan 0.000 0.473 50 Q N 1.512 121.260 119.800 -0.086 0.000 2.402 50 Q HA 0.141 4.481 4.340 0.000 0.000 0.238 50 Q C 0.500 176.469 176.000 -0.052 0.000 1.126 50 Q CA 0.349 56.108 55.803 -0.074 0.000 0.904 50 Q CB 1.127 29.826 28.738 -0.066 0.000 1.357 50 Q HN 0.744 nan 8.270 nan 0.000 0.491 51 S N 1.352 117.025 115.700 -0.046 0.000 2.423 51 S HA -0.012 4.458 4.470 0.000 0.000 0.231 51 S C 0.772 175.360 174.600 -0.020 0.000 1.014 51 S CA 0.541 58.725 58.200 -0.026 0.000 0.965 51 S CB -0.010 63.181 63.200 -0.015 0.000 0.785 51 S HN 0.595 nan 8.310 nan 0.000 0.495 52 S N -1.148 114.537 115.700 -0.026 0.000 2.672 52 S HA 0.741 5.211 4.470 0.000 0.000 0.271 52 S C 0.778 175.360 174.600 -0.031 0.000 1.171 52 S CA -0.287 57.901 58.200 -0.019 0.000 0.817 52 S CB 0.669 63.865 63.200 -0.006 0.000 1.150 52 S HN 0.553 nan 8.310 nan 0.000 0.478 53 A N 0.664 123.470 122.820 -0.022 0.000 1.948 53 A HA -0.064 4.256 4.320 0.000 0.000 0.220 53 A C 1.925 179.472 177.584 -0.062 0.000 1.177 53 A CA 1.913 53.932 52.037 -0.030 0.000 0.636 53 A CB -0.871 18.125 19.000 -0.008 0.000 0.815 53 A HN 0.796 nan 8.150 nan 0.000 0.449 54 Q N -1.271 118.497 119.800 -0.054 0.000 2.281 54 Q HA 0.157 4.497 4.340 0.000 0.000 0.215 54 Q C -0.602 175.326 176.000 -0.121 0.000 0.867 54 Q CA -0.180 55.552 55.803 -0.117 0.000 0.940 54 Q CB 0.332 29.071 28.738 0.001 0.000 1.111 54 Q HN 0.481 nan 8.270 nan 0.000 0.513 55 N N 1.219 119.881 118.700 -0.064 0.000 2.319 55 N HA 0.384 5.124 4.740 0.000 0.000 0.305 55 N C -0.975 174.503 175.510 -0.053 0.000 1.103 55 N CA -0.386 52.638 53.050 -0.043 0.000 0.815 55 N CB 1.694 40.178 38.487 -0.006 0.000 1.288 55 N HN -0.030 nan 8.380 nan 0.000 0.493 56 R N 0.763 121.236 120.500 -0.045 0.000 2.494 56 R HA 0.383 4.723 4.340 0.000 0.000 0.305 56 R C -0.500 175.770 176.300 -0.050 0.000 0.959 56 R CA -0.674 55.378 56.100 -0.079 0.000 0.864 56 R CB 2.072 32.313 30.300 -0.098 0.000 1.159 56 R HN 0.397 nan 8.270 nan 0.000 0.446 57 K N 2.650 122.994 120.400 -0.092 0.000 2.292 57 K HA 0.306 4.626 4.320 0.000 0.000 0.257 57 K C -1.501 175.050 176.600 -0.082 0.000 0.940 57 K CA -0.531 55.743 56.287 -0.022 0.000 0.811 57 K CB 0.985 33.484 32.500 -0.001 0.000 1.120 57 K HN 0.412 nan 8.250 nan 0.000 0.428 58 Y N 1.376 121.685 120.300 0.016 0.000 2.342 58 Y HA 0.288 4.838 4.550 0.000 0.000 0.334 58 Y C -0.031 175.887 175.900 0.028 0.000 1.067 58 Y CA -0.317 57.797 58.100 0.022 0.000 1.128 58 Y CB 2.351 40.821 38.460 0.017 0.000 1.200 58 Y HN 0.430 nan 8.280 nan 0.000 0.464 59 T N 5.644 120.305 114.554 0.178 0.000 2.864 59 T HA 0.544 4.894 4.350 0.000 0.000 0.310 59 T C -0.509 174.276 174.700 0.142 0.000 1.040 59 T CA -0.445 61.732 62.100 0.130 0.000 0.977 59 T CB -0.058 68.862 68.868 0.088 0.000 0.976 59 T HN 0.343 nan 8.240 nan 0.000 0.459 60 I N 3.058 123.705 120.570 0.128 0.000 2.493 60 I HA 0.541 4.711 4.170 0.000 0.000 0.298 60 I C 0.041 176.226 176.117 0.113 0.000 0.998 60 I CA -0.783 60.590 61.300 0.121 0.000 1.137 60 I CB 1.750 39.799 38.000 0.083 0.000 1.310 60 I HN 0.253 nan 8.210 nan 0.000 0.445 61 K N 4.548 125.028 120.400 0.133 0.000 2.468 61 K HA 0.779 5.099 4.320 0.000 0.000 0.252 61 K C -1.642 175.043 176.600 0.142 0.000 0.932 61 K CA -0.720 55.649 56.287 0.137 0.000 0.794 61 K CB 3.057 35.646 32.500 0.149 0.000 1.241 61 K HN 0.237 nan 8.250 nan 0.000 0.428 62 V N 1.841 121.831 119.914 0.128 0.000 2.789 62 V HA 0.376 4.496 4.120 0.000 0.000 0.311 62 V C -0.963 175.174 176.094 0.071 0.000 1.073 62 V CA -0.848 61.518 62.300 0.110 0.000 0.921 62 V CB 2.125 34.006 31.823 0.096 0.000 1.009 62 V HN 0.739 nan 8.190 nan 0.000 0.426 63 E N 2.163 122.377 120.200 0.023 0.000 2.218 63 E HA 0.597 4.947 4.350 0.000 0.000 0.263 63 E C -1.586 174.890 176.600 -0.206 0.000 0.879 63 E CA -0.521 55.792 56.400 -0.144 0.000 0.762 63 E CB 2.548 32.169 29.700 -0.131 0.000 1.166 63 E HN 0.444 nan 8.360 nan 0.000 0.415 64 V N 5.409 125.151 119.914 -0.286 0.000 2.357 64 V HA 0.368 4.488 4.120 0.000 0.000 0.284 64 V C -2.131 173.667 176.094 -0.493 0.000 1.018 64 V CA -1.739 60.311 62.300 -0.417 0.000 0.841 64 V CB 1.151 32.891 31.823 -0.139 0.000 0.991 64 V HN 0.560 nan 8.190 nan 0.000 0.437 65 P HA 0.408 nan 4.420 nan 0.000 0.285 65 P C -1.224 175.695 177.300 -0.635 0.000 1.269 65 P CA -0.963 61.791 63.100 -0.576 0.000 0.844 65 P CB 1.738 33.140 31.700 -0.497 0.000 1.094 66 K N 2.297 122.204 120.400 -0.821 0.000 2.347 66 K HA 0.293 4.613 4.320 0.000 0.000 0.262 66 K C -0.898 175.351 176.600 -0.584 0.000 1.052 66 K CA -0.714 54.997 56.287 -0.959 0.000 0.946 66 K CB -0.485 30.782 32.500 -2.055 0.000 1.220 66 K HN 0.126 nan 8.250 nan 0.000 0.450 67 V N 3.399 123.096 119.914 -0.362 0.000 2.599 67 V HA 0.438 4.558 4.120 0.000 0.000 0.300 67 V C 0.371 176.350 176.094 -0.192 0.000 1.034 67 V CA 0.633 62.796 62.300 -0.228 0.000 1.115 67 V CB 0.267 32.007 31.823 -0.138 0.000 0.934 67 V HN 0.912 nan 8.190 nan 0.000 0.485 68 A N 3.993 126.723 122.820 -0.150 0.000 2.601 68 A HA 0.751 5.071 4.320 0.000 0.000 0.291 68 A C -0.520 177.022 177.584 -0.071 0.000 1.075 68 A CA -0.622 51.352 52.037 -0.105 0.000 0.671 68 A CB 1.794 20.724 19.000 -0.116 0.000 1.277 68 A HN 0.595 nan 8.150 nan 0.000 0.417 69 T N 1.876 116.403 114.554 -0.046 0.000 2.772 69 T HA 0.475 4.825 4.350 0.000 0.000 0.288 69 T C -0.253 174.434 174.700 -0.022 0.000 0.994 69 T CA -0.136 61.945 62.100 -0.032 0.000 0.951 69 T CB 0.959 69.812 68.868 -0.023 0.000 0.933 69 T HN 0.647 nan 8.240 nan 0.000 0.447 70 Q N 2.815 122.604 119.800 -0.019 0.000 2.256 70 Q HA 0.396 4.736 4.340 0.000 0.000 0.254 70 Q C -1.087 174.910 176.000 -0.006 0.000 0.916 70 Q CA -0.349 55.448 55.803 -0.009 0.000 0.932 70 Q CB 0.713 29.446 28.738 -0.007 0.000 1.207 70 Q HN 0.490 nan 8.270 nan 0.000 0.426 71 T N 3.728 118.281 114.554 -0.002 0.000 2.833 71 T HA 0.444 4.794 4.350 0.000 0.000 0.297 71 T C -1.070 173.631 174.700 0.002 0.000 1.015 71 T CA -0.460 61.640 62.100 -0.001 0.000 0.963 71 T CB 1.177 70.044 68.868 -0.001 0.000 0.955 71 T HN 0.407 nan 8.240 nan 0.000 0.449 72 V N 2.615 122.530 119.914 0.002 0.000 2.482 72 V HA 0.652 4.772 4.120 0.000 0.000 0.295 72 V C 0.892 176.988 176.094 0.003 0.000 1.026 72 V CA -0.282 62.021 62.300 0.004 0.000 0.856 72 V CB 1.262 33.087 31.823 0.005 0.000 1.001 72 V HN 1.162 nan 8.190 nan 0.000 0.424 73 G N 3.689 112.491 108.800 0.003 0.000 2.176 73 G HA2 0.053 4.013 3.960 0.000 0.000 0.252 73 G HA3 0.053 4.013 3.960 0.000 0.000 0.252 73 G C 1.161 176.062 174.900 0.002 0.000 1.024 73 G CA 0.695 45.796 45.100 0.003 0.000 0.755 73 G HN 2.312 nan 8.290 nan 0.000 0.507 74 G N -3.031 105.770 108.800 0.002 0.000 2.179 74 G HA2 -0.038 3.922 3.960 0.000 0.000 0.260 74 G HA3 -0.038 3.922 3.960 0.000 0.000 0.260 74 G C 0.384 175.284 174.900 -0.000 0.000 0.977 74 G CA 0.560 45.660 45.100 0.001 0.000 0.641 74 G HN 1.716 nan 8.290 nan 0.000 0.533 75 V N 2.338 122.252 119.914 0.000 0.000 2.350 75 V HA 0.508 4.628 4.120 0.000 0.000 0.276 75 V C 0.346 176.439 176.094 -0.002 0.000 1.028 75 V CA -0.384 61.915 62.300 -0.001 0.000 0.860 75 V CB 1.257 33.080 31.823 -0.000 0.000 0.990 75 V HN 0.521 nan 8.190 nan 0.000 0.453 76 E N 6.282 126.480 120.200 -0.003 0.000 2.191 76 E HA 0.771 5.121 4.350 0.000 0.000 0.278 76 E C -1.319 175.277 176.600 -0.007 0.000 0.972 76 E CA -0.799 55.598 56.400 -0.005 0.000 0.804 76 E CB 2.156 31.852 29.700 -0.007 0.000 1.110 76 E HN 0.485 nan 8.360 nan 0.000 0.394 77 L N 2.578 123.795 121.223 -0.009 0.000 2.370 77 L HA 0.486 4.826 4.340 0.000 0.000 0.266 77 L C -2.474 174.385 176.870 -0.018 0.000 1.002 77 L CA -2.765 52.068 54.840 -0.011 0.000 0.818 77 L CB 2.348 44.402 42.059 -0.008 0.000 1.325 77 L HN 0.441 nan 8.230 nan 0.000 0.418 78 P HA 0.230 nan 4.420 nan 0.000 0.287 78 P C -0.786 176.492 177.300 -0.036 0.000 1.294 78 P CA -0.234 62.848 63.100 -0.030 0.000 0.776 78 P CB 1.257 32.941 31.700 -0.027 0.000 0.889 79 V N 0.425 120.309 119.914 -0.051 0.000 3.084 79 V HA 0.982 5.102 4.120 0.000 0.000 0.311 79 V C -1.146 174.888 176.094 -0.101 0.000 1.311 79 V CA -1.655 60.610 62.300 -0.058 0.000 1.062 79 V CB 1.466 33.264 31.823 -0.040 0.000 1.113 79 V HN 0.434 nan 8.190 nan 0.000 0.468 80 A N -0.498 122.254 122.820 -0.114 0.000 2.291 80 A HA 0.875 5.195 4.320 0.000 0.000 0.311 80 A C 0.966 178.438 177.584 -0.187 0.000 1.224 80 A CA -0.060 51.858 52.037 -0.198 0.000 0.821 80 A CB 1.102 19.983 19.000 -0.198 0.000 1.172 80 A HN 2.107 nan 8.150 nan 0.000 0.494 81 A N 3.156 125.803 122.820 -0.288 0.000 1.917 81 A HA 0.141 4.461 4.320 0.000 0.000 0.219 81 A C 0.899 178.465 177.584 -0.030 0.000 1.182 81 A CA 1.860 53.785 52.037 -0.188 0.000 0.633 81 A CB -0.437 18.396 19.000 -0.279 0.000 0.819 81 A HN 1.488 nan 8.150 nan 0.000 0.448 82 W N -4.088 117.195 121.300 -0.029 0.000 2.881 82 W HA 0.711 5.371 4.660 -0.000 0.000 0.380 82 W C -1.121 175.351 176.519 -0.077 0.000 1.170 82 W CA -1.134 56.202 57.345 -0.017 0.000 1.171 82 W CB 0.440 29.901 29.460 0.001 0.000 1.464 82 W HN -0.083 nan 8.180 nan 0.000 0.574 83 R N 0.922 121.640 120.500 0.363 0.000 2.651 83 R HA 0.469 4.809 4.340 0.000 0.000 0.278 83 R C -0.859 175.417 176.300 -0.039 0.000 1.010 83 R CA -0.755 55.332 56.100 -0.022 0.000 0.896 83 R CB 2.654 32.702 30.300 -0.420 0.000 1.211 83 R HN 0.407 nan 8.270 nan 0.000 0.456 84 S N 1.845 117.494 115.700 -0.084 0.000 2.499 84 S HA 0.444 4.914 4.470 0.000 0.000 0.279 84 S C -1.251 173.185 174.600 -0.273 0.000 1.219 84 S CA -0.383 57.801 58.200 -0.025 0.000 1.062 84 S CB 0.348 63.603 63.200 0.093 0.000 0.978 84 S HN 0.384 nan 8.310 nan 0.000 0.489 85 Y N 3.982 124.328 120.300 0.076 0.000 2.328 85 Y HA 0.546 5.096 4.550 0.000 0.000 0.337 85 Y C -0.169 175.764 175.900 0.055 0.000 0.966 85 Y CA -0.948 57.189 58.100 0.061 0.000 1.136 85 Y CB 1.349 39.841 38.460 0.054 0.000 1.170 85 Y HN 0.523 nan 8.280 nan 0.000 0.470 86 L N 4.697 126.022 121.223 0.169 0.000 2.296 86 L HA 0.585 4.925 4.340 0.000 0.000 0.286 86 L C -1.155 175.792 176.870 0.127 0.000 1.023 86 L CA -0.530 54.384 54.840 0.124 0.000 0.812 86 L CB 1.085 43.197 42.059 0.088 0.000 1.223 86 L HN 0.665 nan 8.230 nan 0.000 0.421 87 N N 6.127 124.891 118.700 0.106 0.000 2.504 87 N HA 0.571 5.311 4.740 0.000 0.000 0.280 87 N C -1.368 174.185 175.510 0.072 0.000 1.052 87 N CA -0.504 52.602 53.050 0.093 0.000 0.887 87 N CB 1.030 39.568 38.487 0.086 0.000 1.323 87 N HN 0.717 nan 8.380 nan 0.000 0.509 88 M N 0.577 120.219 119.600 0.070 0.000 2.535 88 M HA 0.643 5.123 4.480 0.000 0.000 0.314 88 M C -1.005 175.336 176.300 0.068 0.000 1.153 88 M CA -0.643 54.692 55.300 0.058 0.000 0.924 88 M CB 2.578 35.204 32.600 0.043 0.000 1.710 88 M HN 0.146 nan 8.290 nan 0.000 0.451 89 E N 2.471 122.708 120.200 0.063 0.000 2.224 89 E HA 0.591 4.941 4.350 0.000 0.000 0.265 89 E C -1.880 174.766 176.600 0.077 0.000 0.878 89 E CA -0.917 55.529 56.400 0.077 0.000 0.759 89 E CB 3.218 32.955 29.700 0.062 0.000 1.164 89 E HN 0.606 nan 8.360 nan 0.000 0.414 90 L N 2.324 123.616 121.223 0.115 0.000 2.343 90 L HA 0.391 4.731 4.340 0.000 0.000 0.278 90 L C -0.897 176.065 176.870 0.154 0.000 0.996 90 L CA -0.075 54.830 54.840 0.107 0.000 0.831 90 L CB 1.888 43.986 42.059 0.065 0.000 1.232 90 L HN 0.359 nan 8.230 nan 0.000 0.413 91 T N 6.815 121.429 114.554 0.101 0.000 2.749 91 T HA 0.637 4.987 4.350 0.000 0.000 0.287 91 T C -0.245 174.509 174.700 0.090 0.000 0.970 91 T CA -0.037 62.118 62.100 0.091 0.000 0.980 91 T CB 0.329 69.232 68.868 0.058 0.000 0.924 91 T HN 0.418 nan 8.240 nan 0.000 0.456 92 I N 5.934 126.565 120.570 0.103 0.000 2.447 92 I HA 0.346 4.516 4.170 0.000 0.000 0.287 92 I C -2.452 173.692 176.117 0.047 0.000 1.023 92 I CA -2.818 58.535 61.300 0.088 0.000 1.083 92 I CB 2.402 40.479 38.000 0.129 0.000 1.245 92 I HN 0.314 nan 8.210 nan 0.000 0.434 93 P HA 0.131 nan 4.420 nan 0.000 0.271 93 P C 1.092 178.329 177.300 -0.106 0.000 1.218 93 P CA -0.311 62.788 63.100 -0.001 0.000 0.780 93 P CB 0.597 32.382 31.700 0.143 0.000 0.901 94 I N -2.255 118.117 120.570 -0.331 0.000 3.164 94 I HA -0.137 4.033 4.170 0.000 0.000 0.278 94 I C 0.402 176.277 176.117 -0.404 0.000 1.320 94 I CA 1.369 62.440 61.300 -0.382 0.000 1.422 94 I CB -0.796 36.931 38.000 -0.454 0.000 1.066 94 I HN 0.064 nan 8.210 nan 0.000 0.503 95 F N 2.236 122.197 119.950 0.018 0.000 2.743 95 F HA 0.420 4.947 4.527 -0.000 0.000 0.297 95 F C 1.879 177.689 175.800 0.017 0.000 1.131 95 F CA -0.239 57.770 58.000 0.015 0.000 1.426 95 F CB -0.601 38.407 39.000 0.012 0.000 1.116 95 F HN 0.029 nan 8.300 nan 0.000 0.583 96 A N 1.139 124.040 122.820 0.135 0.000 2.492 96 A HA 0.389 4.709 4.320 0.000 0.000 0.254 96 A C 0.813 178.438 177.584 0.070 0.000 1.091 96 A CA 0.121 52.217 52.037 0.097 0.000 0.768 96 A CB -0.414 18.630 19.000 0.073 0.000 1.028 96 A HN 0.310 nan 8.150 nan 0.000 0.498 97 T N 0.601 115.193 114.554 0.064 0.000 2.849 97 T HA 0.243 4.593 4.350 0.000 0.000 0.276 97 T C 1.005 175.727 174.700 0.035 0.000 0.971 97 T CA -0.318 61.811 62.100 0.048 0.000 0.949 97 T CB 0.444 69.338 68.868 0.044 0.000 1.093 97 T HN 0.473 nan 8.240 nan 0.000 0.545 98 N N 0.474 119.191 118.700 0.028 0.000 2.166 98 N HA -0.071 4.669 4.740 0.000 0.000 0.186 98 N C 2.158 177.677 175.510 0.014 0.000 1.019 98 N CA 1.493 54.555 53.050 0.021 0.000 0.856 98 N CB -0.726 37.771 38.487 0.018 0.000 0.993 98 N HN 0.652 nan 8.380 nan 0.000 0.426 99 S N 0.670 116.379 115.700 0.015 0.000 2.368 99 S HA -0.097 4.373 4.470 0.000 0.000 0.225 99 S C 1.242 175.848 174.600 0.011 0.000 1.030 99 S CA 1.053 59.260 58.200 0.010 0.000 0.999 99 S CB -0.300 62.907 63.200 0.012 0.000 0.844 99 S HN 0.311 nan 8.310 nan 0.000 0.459 100 D N 1.085 121.497 120.400 0.020 0.000 2.123 100 D HA -0.060 4.580 4.640 0.000 0.000 0.196 100 D C 2.009 178.317 176.300 0.013 0.000 0.992 100 D CA 0.834 54.847 54.000 0.022 0.000 0.833 100 D CB -0.520 40.303 40.800 0.039 0.000 0.954 100 D HN 0.373 nan 8.370 nan 0.000 0.455 101 C N 0.478 119.785 119.300 0.012 0.000 2.457 101 C HA -0.033 4.427 4.460 0.000 0.000 0.278 101 C C 2.596 177.573 174.990 -0.023 0.000 1.309 101 C CA 0.142 59.158 59.018 -0.004 0.000 1.735 101 C CB -0.720 27.022 27.740 0.003 0.000 1.992 101 C HN 0.385 nan 8.230 nan 0.000 0.493 102 E N 0.403 120.594 120.200 -0.016 0.000 2.118 102 E HA -0.227 4.123 4.350 0.000 0.000 0.195 102 E C 1.956 178.542 176.600 -0.024 0.000 0.992 102 E CA 0.954 57.340 56.400 -0.023 0.000 0.804 102 E CB -0.171 29.520 29.700 -0.014 0.000 0.741 102 E HN 0.471 nan 8.360 nan 0.000 0.458 103 L N 0.604 121.818 121.223 -0.015 0.000 1.994 103 L HA -0.164 4.176 4.340 0.000 0.000 0.208 103 L C 2.012 178.870 176.870 -0.020 0.000 1.071 103 L CA 1.501 56.333 54.840 -0.014 0.000 0.745 103 L CB -0.263 41.793 42.059 -0.005 0.000 0.892 103 L HN 0.173 nan 8.230 nan 0.000 0.431 104 I N -1.691 118.867 120.570 -0.021 0.000 2.194 104 I HA -0.349 3.821 4.170 0.000 0.000 0.246 104 I C 2.325 178.414 176.117 -0.047 0.000 1.093 104 I CA 1.323 62.606 61.300 -0.029 0.000 1.355 104 I CB -0.443 37.539 38.000 -0.031 0.000 1.046 104 I HN 0.087 nan 8.210 nan 0.000 0.413 105 V N 0.783 120.662 119.914 -0.059 0.000 2.295 105 V HA -0.283 3.837 4.120 0.000 0.000 0.246 105 V C 2.480 178.542 176.094 -0.054 0.000 1.049 105 V CA 1.770 64.026 62.300 -0.072 0.000 1.024 105 V CB -0.686 31.088 31.823 -0.081 0.000 0.648 105 V HN 0.378 nan 8.190 nan 0.000 0.447 106 K N 0.262 120.637 120.400 -0.041 0.000 2.074 106 K HA -0.217 4.103 4.320 0.000 0.000 0.209 106 K C 2.321 178.903 176.600 -0.029 0.000 1.048 106 K CA 1.658 57.925 56.287 -0.033 0.000 0.926 106 K CB -0.568 31.917 32.500 -0.025 0.000 0.713 106 K HN 0.486 nan 8.250 nan 0.000 0.444 107 A N 1.540 124.344 122.820 -0.027 0.000 1.908 107 A HA -0.196 4.124 4.320 0.000 0.000 0.218 107 A C 2.220 179.789 177.584 -0.025 0.000 1.181 107 A CA 1.760 53.784 52.037 -0.022 0.000 0.627 107 A CB -0.489 18.500 19.000 -0.018 0.000 0.818 107 A HN 0.218 nan 8.150 nan 0.000 0.445 108 M N -1.000 118.580 119.600 -0.033 0.000 2.117 108 M HA -0.226 4.254 4.480 0.000 0.000 0.262 108 M C 2.474 178.754 176.300 -0.033 0.000 1.065 108 M CA 1.749 57.028 55.300 -0.035 0.000 1.114 108 M CB -0.397 32.172 32.600 -0.051 0.000 1.361 108 M HN 0.522 nan 8.290 nan 0.000 0.408 109 Q N -0.500 119.278 119.800 -0.037 0.000 2.084 109 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 109 Q C 2.182 178.167 176.000 -0.024 0.000 0.978 109 Q CA 1.433 57.216 55.803 -0.033 0.000 0.844 109 Q CB -0.441 28.275 28.738 -0.037 0.000 0.898 109 Q HN 0.669 nan 8.270 nan 0.000 0.426 110 G N 1.338 110.124 108.800 -0.023 0.000 2.402 110 G HA2 -0.248 3.712 3.960 0.000 0.000 0.216 110 G HA3 -0.248 3.712 3.960 0.000 0.000 0.216 110 G C 1.427 176.317 174.900 -0.016 0.000 1.162 110 G CA 0.577 45.666 45.100 -0.018 0.000 0.777 110 G HN 0.265 nan 8.290 nan 0.000 0.539 111 L N 0.094 121.307 121.223 -0.016 0.000 2.081 111 L HA 0.035 4.375 4.340 0.000 0.000 0.212 111 L C 2.146 179.009 176.870 -0.011 0.000 1.080 111 L CA 1.584 56.415 54.840 -0.014 0.000 0.754 111 L CB -0.083 41.968 42.059 -0.013 0.000 0.893 111 L HN 0.215 nan 8.230 nan 0.000 0.433 112 L N -1.076 120.140 121.223 -0.012 0.000 2.693 112 L HA 0.152 4.492 4.340 0.000 0.000 0.235 112 L C 0.873 177.738 176.870 -0.007 0.000 1.127 112 L CA -0.340 54.495 54.840 -0.007 0.000 0.914 112 L CB -0.285 41.770 42.059 -0.006 0.000 1.193 112 L HN 0.087 nan 8.230 nan 0.000 0.502 113 K N 1.204 121.598 120.400 -0.011 0.000 2.485 113 K HA -0.052 4.268 4.320 0.000 0.000 0.277 113 K C -0.223 176.374 176.600 -0.006 0.000 0.990 113 K CA -0.216 56.066 56.287 -0.010 0.000 0.994 113 K CB 0.469 32.962 32.500 -0.012 0.000 0.906 113 K HN -0.123 nan 8.250 nan 0.000 0.488 114 D N 2.248 122.645 120.400 -0.004 0.000 2.533 114 D HA 0.128 4.768 4.640 0.000 0.000 0.236 114 D C 1.053 177.351 176.300 -0.003 0.000 1.137 114 D CA 1.959 55.959 54.000 -0.001 0.000 0.867 114 D CB 0.663 41.463 40.800 -0.000 0.000 1.170 114 D HN 0.745 nan 8.370 nan 0.000 0.474 115 G N 2.607 111.406 108.800 -0.001 0.000 2.279 115 G HA2 -0.273 3.687 3.960 0.000 0.000 0.223 115 G HA3 -0.273 3.687 3.960 0.000 0.000 0.223 115 G C 0.560 175.454 174.900 -0.011 0.000 1.015 115 G CA -0.335 44.763 45.100 -0.004 0.000 0.621 115 G HN 0.535 nan 8.290 nan 0.000 0.506 116 N N 1.918 120.610 118.700 -0.013 0.000 2.444 116 N HA 0.421 5.161 4.740 0.000 0.000 0.255 116 N C -0.990 174.504 175.510 -0.026 0.000 1.255 116 N CA -1.136 51.901 53.050 -0.020 0.000 0.933 116 N CB 0.750 39.226 38.487 -0.018 0.000 1.143 116 N HN 0.050 nan 8.380 nan 0.000 0.453 117 P HA -0.167 nan 4.420 nan 0.000 0.212 117 P C 1.342 178.619 177.300 -0.038 0.000 1.174 117 P CA 1.187 64.251 63.100 -0.059 0.000 0.934 117 P CB 0.135 31.793 31.700 -0.071 0.000 0.791 118 I N -0.029 120.526 120.570 -0.025 0.000 2.091 118 I HA -0.208 3.962 4.170 0.000 0.000 0.239 118 I C -0.570 175.548 176.117 0.002 0.000 1.061 118 I CA 2.612 63.906 61.300 -0.010 0.000 1.317 118 I CB -2.197 35.800 38.000 -0.006 0.000 1.031 118 I HN 0.153 nan 8.210 nan 0.000 0.401 119 P HA -0.098 nan 4.420 nan 0.000 0.217 119 P C 1.716 179.025 177.300 0.016 0.000 1.150 119 P CA 1.642 64.748 63.100 0.010 0.000 0.832 119 P CB -0.092 31.612 31.700 0.006 0.000 0.787 120 S N 0.631 116.338 115.700 0.011 0.000 2.356 120 S HA -0.121 4.349 4.470 0.000 0.000 0.223 120 S C 2.288 176.913 174.600 0.042 0.000 1.032 120 S CA 1.491 59.704 58.200 0.023 0.000 1.005 120 S CB -1.173 62.034 63.200 0.012 0.000 0.867 120 S HN 0.212 nan 8.310 nan 0.000 0.449 121 A N 1.642 124.484 122.820 0.037 0.000 1.865 121 A HA -0.083 4.237 4.320 0.000 0.000 0.217 121 A C 2.124 179.741 177.584 0.055 0.000 1.191 121 A CA 1.416 53.492 52.037 0.064 0.000 0.623 121 A CB -0.831 18.195 19.000 0.044 0.000 0.826 121 A HN 0.469 nan 8.150 nan 0.000 0.444 122 I N -0.192 120.401 120.570 0.038 0.000 2.142 122 I HA -0.288 3.882 4.170 0.000 0.000 0.240 122 I C 2.852 178.990 176.117 0.035 0.000 1.078 122 I CA 1.190 62.510 61.300 0.033 0.000 1.343 122 I CB -0.364 37.654 38.000 0.030 0.000 1.046 122 I HN 0.348 nan 8.210 nan 0.000 0.405 123 A N 0.355 123.197 122.820 0.037 0.000 2.178 123 A HA 0.069 4.389 4.320 0.000 0.000 0.218 123 A C 1.876 179.483 177.584 0.038 0.000 1.157 123 A CA 1.594 53.654 52.037 0.038 0.000 0.689 123 A CB -0.513 18.507 19.000 0.034 0.000 0.787 123 A HN 0.466 nan 8.150 nan 0.000 0.465 124 A N -1.151 121.694 122.820 0.042 0.000 2.631 124 A HA 0.404 4.724 4.320 0.000 0.000 0.294 124 A C 0.585 178.188 177.584 0.031 0.000 1.156 124 A CA -0.012 52.049 52.037 0.040 0.000 0.963 124 A CB -0.262 18.772 19.000 0.057 0.000 1.202 124 A HN 0.331 nan 8.150 nan 0.000 0.523 125 N N 0.130 118.844 118.700 0.024 0.000 2.693 125 N HA -0.145 4.595 4.740 0.000 0.000 0.249 125 N C -0.160 175.361 175.510 0.018 0.000 1.119 125 N CA 1.397 54.452 53.050 0.009 0.000 0.717 125 N CB -0.968 37.515 38.487 -0.006 0.000 1.071 125 N HN 0.537 nan 8.380 nan 0.000 0.555 126 S N -1.677 114.050 115.700 0.046 0.000 2.726 126 S HA 0.845 5.315 4.470 0.000 0.000 0.308 126 S C 0.907 175.563 174.600 0.095 0.000 1.115 126 S CA -0.202 58.044 58.200 0.075 0.000 0.965 126 S CB 2.431 65.713 63.200 0.135 0.000 1.145 126 S HN 0.365 nan 8.310 nan 0.000 0.532 127 G N -0.062 108.818 108.800 0.132 0.000 3.008 127 G HA2 0.625 4.585 3.960 0.000 0.000 0.181 127 G HA3 0.625 4.585 3.960 0.000 0.000 0.181 127 G C -0.877 174.120 174.900 0.161 0.000 1.309 127 G CA -0.603 44.565 45.100 0.112 0.000 1.009 127 G HN 0.509 nan 8.290 nan 0.000 0.584 128 I N 0.709 121.337 120.570 0.097 0.000 2.440 128 I HA 0.481 4.651 4.170 0.000 0.000 0.294 128 I C -0.322 175.859 176.117 0.106 0.000 0.995 128 I CA -0.571 60.733 61.300 0.008 0.000 1.306 128 I CB 0.495 38.477 38.000 -0.031 0.000 1.407 128 I HN 0.670 nan 8.210 nan 0.000 0.501 129 Y N 0.000 120.300 120.300 -0.001 0.000 2.660 129 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 129 Y CA 0.000 58.099 58.100 -0.001 0.000 1.940 129 Y CB 0.000 38.459 38.460 -0.001 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758