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 3dhq_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTVKLM YKGQPMTFRL LLVDTPEXXX XXXFNEKYGP DATA SEQUENCE EASAFTKKMV ENAKKIEVEF DKGQRTDKYG RGLRYIYADG KMVNEALVRQ DATA SEQUENCE GLAKVAYVYK GNNTHEQLLR KAEAQAKKEK LNIWS 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.872 176.870 0.003 0.000 1.165 7 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 7 L CB 0.000 42.061 42.059 0.004 0.000 0.961 8 H N 1.711 120.694 119.070 -0.146 0.000 2.622 8 H HA 0.675 5.677 4.556 0.743 0.000 0.363 8 H C -1.354 173.867 175.328 -0.178 0.000 1.151 8 H CA -0.977 54.987 56.048 -0.141 0.000 1.184 8 H CB 2.232 31.934 29.762 -0.100 0.000 1.643 8 H HN 0.500 nan 8.280 nan 0.000 0.531 9 K N 2.459 122.846 120.400 -0.021 0.000 2.143 9 K HA 0.272 5.037 4.320 0.741 0.000 0.272 9 K C -0.388 176.259 176.600 0.079 0.000 1.001 9 K CA -0.547 55.709 56.287 -0.051 0.000 0.915 9 K CB 1.693 34.138 32.500 -0.091 0.000 1.047 9 K HN 0.618 nan 8.250 nan 0.000 0.458 10 E N 2.501 122.740 120.200 0.064 0.000 2.263 10 E HA 0.337 5.132 4.350 0.741 0.000 0.264 10 E C -2.481 174.203 176.600 0.140 0.000 0.923 10 E CA -2.311 54.190 56.400 0.167 0.000 0.802 10 E CB 1.548 31.429 29.700 0.300 0.000 1.228 10 E HN 0.339 nan 8.360 nan 0.000 0.417 11 P HA 0.271 nan 4.420 nan 0.000 0.278 11 P C -1.390 175.989 177.300 0.132 0.000 1.238 11 P CA -0.208 62.950 63.100 0.096 0.000 0.794 11 P CB 1.150 32.892 31.700 0.069 0.000 0.955 12 A N 1.709 124.577 122.820 0.079 0.000 2.594 12 A HA 0.673 5.438 4.320 0.741 0.000 0.295 12 A C -0.899 176.707 177.584 0.035 0.000 1.071 12 A CA -0.451 51.631 52.037 0.075 0.000 0.685 12 A CB 1.068 20.061 19.000 -0.013 0.000 1.285 12 A HN 0.400 nan 8.150 nan 0.000 0.405 13 T N 1.761 116.345 114.554 0.050 0.000 2.797 13 T HA 0.465 5.260 4.350 0.741 0.000 0.279 13 T C -0.144 174.577 174.700 0.035 0.000 0.991 13 T CA -0.369 61.753 62.100 0.037 0.000 0.979 13 T CB 1.052 69.945 68.868 0.043 0.000 0.943 13 T HN 0.770 nan 8.240 nan 0.000 0.444 14 L N 4.562 125.797 121.223 0.020 0.000 2.628 14 L HA 0.102 4.887 4.340 0.741 0.000 0.274 14 L C 0.728 177.620 176.870 0.036 0.000 1.209 14 L CA 0.734 55.588 54.840 0.023 0.000 0.930 14 L CB -0.350 41.716 42.059 0.012 0.000 1.183 14 L HN 0.722 nan 8.230 nan 0.000 0.492 15 I N 3.067 123.667 120.570 0.051 0.000 2.499 15 I HA 0.098 4.713 4.170 0.741 0.000 0.243 15 I C 0.702 176.840 176.117 0.035 0.000 1.085 15 I CA 0.322 61.651 61.300 0.048 0.000 1.422 15 I CB -0.047 37.992 38.000 0.065 0.000 1.165 15 I HN 0.538 nan 8.210 nan 0.000 0.440 16 K N 0.823 121.246 120.400 0.039 0.000 2.543 16 K HA 0.548 5.312 4.320 0.741 0.000 0.255 16 K C -1.362 175.255 176.600 0.029 0.000 0.934 16 K CA -0.582 55.720 56.287 0.025 0.000 0.810 16 K CB 2.283 34.794 32.500 0.018 0.000 1.315 16 K HN 0.090 nan 8.250 nan 0.000 0.433 17 A N 3.983 126.814 122.820 0.019 0.000 2.445 17 A HA 0.353 5.118 4.320 0.741 0.000 0.242 17 A C 0.569 178.162 177.584 0.016 0.000 1.075 17 A CA 0.067 52.117 52.037 0.022 0.000 0.777 17 A CB 0.068 19.079 19.000 0.019 0.000 1.013 17 A HN 0.762 nan 8.150 nan 0.000 0.493 18 I N -0.404 120.180 120.570 0.023 0.000 3.674 18 I HA 0.202 4.817 4.170 0.741 0.000 0.248 18 I C 0.439 176.563 176.117 0.011 0.000 1.134 18 I CA 0.321 61.625 61.300 0.006 0.000 1.519 18 I CB 0.108 38.114 38.000 0.010 0.000 1.598 18 I HN 0.846 nan 8.210 nan 0.000 0.442 19 D N -0.315 120.110 120.400 0.042 0.000 3.076 19 D HA 0.166 5.251 4.640 0.741 0.000 0.301 19 D C 1.042 177.398 176.300 0.093 0.000 1.260 19 D CA 0.197 54.245 54.000 0.079 0.000 1.027 19 D CB 0.158 41.012 40.800 0.089 0.000 1.370 19 D HN 0.052 nan 8.370 nan 0.000 0.602 20 G N -0.570 108.295 108.800 0.107 0.000 2.440 20 G HA2 -0.162 4.243 3.960 0.741 0.000 0.218 20 G HA3 -0.162 4.243 3.960 0.741 0.000 0.218 20 G C 0.722 175.673 174.900 0.085 0.000 1.154 20 G CA 1.743 46.906 45.100 0.104 0.000 0.767 20 G HN 0.717 nan 8.290 nan 0.000 0.552 21 D N -1.052 119.387 120.400 0.065 0.000 2.503 21 D HA 0.130 5.215 4.640 0.741 0.000 0.218 21 D C 0.674 177.001 176.300 0.046 0.000 1.183 21 D CA 0.293 54.325 54.000 0.053 0.000 0.827 21 D CB -0.236 40.591 40.800 0.046 0.000 1.034 21 D HN 0.295 nan 8.370 nan 0.000 0.510 22 T N -2.495 112.089 114.554 0.050 0.000 2.893 22 T HA 0.720 5.515 4.350 0.741 0.000 0.291 22 T C -0.756 173.984 174.700 0.066 0.000 1.028 22 T CA -0.966 61.167 62.100 0.054 0.000 0.995 22 T CB 2.287 71.171 68.868 0.026 0.000 1.051 22 T HN 0.047 nan 8.240 nan 0.000 0.470 23 V N 0.712 120.685 119.914 0.097 0.000 3.120 23 V HA 0.768 5.333 4.120 0.741 0.000 0.303 23 V C -1.727 174.462 176.094 0.160 0.000 1.238 23 V CA -0.989 61.370 62.300 0.098 0.000 1.008 23 V CB 2.526 34.390 31.823 0.069 0.000 1.064 23 V HN 1.134 nan 8.190 nan 0.000 0.434 24 K N 4.532 125.009 120.400 0.128 0.000 2.213 24 K HA 0.793 5.558 4.320 0.741 0.000 0.270 24 K C -1.432 175.277 176.600 0.182 0.000 1.002 24 K CA -0.187 56.196 56.287 0.160 0.000 0.868 24 K CB 1.040 33.594 32.500 0.089 0.000 1.093 24 K HN 0.668 nan 8.250 nan 0.000 0.454 25 L N 3.580 124.987 121.223 0.306 0.000 2.388 25 L HA 0.537 5.321 4.340 0.741 0.000 0.264 25 L C -0.693 176.352 176.870 0.292 0.000 0.998 25 L CA -1.387 53.587 54.840 0.223 0.000 0.817 25 L CB 1.996 44.057 42.059 0.004 0.000 1.338 25 L HN 0.588 nan 8.230 nan 0.000 0.414 26 M N 3.083 122.799 119.600 0.195 0.000 2.105 26 M HA 0.299 5.224 4.480 0.741 0.000 0.350 26 M C -1.564 174.894 176.300 0.264 0.000 1.308 26 M CA 0.104 55.523 55.300 0.198 0.000 1.108 26 M CB 0.179 32.849 32.600 0.116 0.000 1.622 26 M HN 0.369 nan 8.290 nan 0.000 0.468 27 Y N 5.247 125.646 120.300 0.164 0.000 2.329 27 Y HA 0.379 5.375 4.550 0.743 0.000 0.328 27 Y C -0.385 175.601 175.900 0.143 0.000 0.992 27 Y CA -0.897 57.310 58.100 0.179 0.000 1.151 27 Y CB 1.039 39.721 38.460 0.371 0.000 1.150 27 Y HN 0.818 nan 8.280 nan 0.000 0.450 28 K N 4.852 125.084 120.400 -0.280 0.000 3.071 28 K HA -0.252 4.513 4.320 0.741 0.000 0.262 28 K C 0.917 177.463 176.600 -0.089 0.000 0.977 28 K CA 1.108 57.241 56.287 -0.257 0.000 0.721 28 K CB -1.716 30.523 32.500 -0.435 0.000 1.293 28 K HN 1.448 nan 8.250 nan 0.000 0.475 29 G N -0.658 108.133 108.800 -0.014 0.000 2.205 29 G HA2 -0.296 4.109 3.960 0.741 0.000 0.261 29 G HA3 -0.296 4.109 3.960 0.741 0.000 0.261 29 G C -0.155 174.770 174.900 0.041 0.000 0.980 29 G CA 0.512 45.621 45.100 0.015 0.000 0.632 29 G HN 0.318 nan 8.290 nan 0.000 0.533 30 Q N 0.779 120.621 119.800 0.069 0.000 2.312 30 Q HA 0.477 5.262 4.340 0.741 0.000 0.263 30 Q C -2.597 173.488 176.000 0.142 0.000 0.995 30 Q CA -2.222 53.634 55.803 0.088 0.000 0.853 30 Q CB 2.356 31.140 28.738 0.078 0.000 1.300 30 Q HN 0.281 nan 8.270 nan 0.000 0.448 31 P HA 0.113 nan 4.420 nan 0.000 0.268 31 P C -0.653 176.711 177.300 0.107 0.000 1.204 31 P CA 0.157 63.328 63.100 0.118 0.000 0.768 31 P CB 0.663 32.405 31.700 0.071 0.000 0.842 32 M N 1.802 121.483 119.600 0.135 0.000 2.421 32 M HA 0.272 5.197 4.480 0.741 0.000 0.287 32 M C -1.121 175.132 176.300 -0.078 0.000 1.183 32 M CA -0.357 54.913 55.300 -0.049 0.000 0.916 32 M CB 2.347 34.812 32.600 -0.225 0.000 1.701 32 M HN 0.054 nan 8.290 nan 0.000 0.470 33 T N 4.072 118.518 114.554 -0.180 0.000 2.780 33 T HA 0.479 5.274 4.350 0.741 0.000 0.294 33 T C -1.075 173.442 174.700 -0.305 0.000 0.949 33 T CA 0.239 62.273 62.100 -0.110 0.000 1.074 33 T CB -0.112 68.713 68.868 -0.070 0.000 0.910 33 T HN 0.343 nan 8.240 nan 0.000 0.501 34 F N 2.402 122.332 119.950 -0.034 0.000 2.443 34 F HA 0.614 5.590 4.527 0.749 0.000 0.335 34 F C 0.521 176.293 175.800 -0.046 0.000 1.104 34 F CA -1.158 56.808 58.000 -0.055 0.000 1.013 34 F CB 1.464 40.420 39.000 -0.072 0.000 1.136 34 F HN 0.248 nan 8.300 nan 0.000 0.470 35 R N 3.368 123.920 120.500 0.087 0.000 2.393 35 R HA 0.536 5.321 4.340 0.741 0.000 0.310 35 R C -1.449 174.870 176.300 0.031 0.000 0.968 35 R CA -0.525 55.595 56.100 0.034 0.000 0.867 35 R CB 0.666 30.954 30.300 -0.020 0.000 1.124 35 R HN 0.713 nan 8.270 nan 0.000 0.450 36 L N 5.527 126.762 121.223 0.020 0.000 2.410 36 L HA 0.210 4.995 4.340 0.741 0.000 0.273 36 L C 0.280 177.134 176.870 -0.026 0.000 1.152 36 L CA -0.273 54.563 54.840 -0.006 0.000 0.855 36 L CB 0.357 42.426 42.059 0.017 0.000 1.129 36 L HN 0.498 nan 8.230 nan 0.000 0.463 37 L N 5.080 126.234 121.223 -0.114 0.000 2.456 37 L HA 0.053 4.838 4.340 0.741 0.000 0.272 37 L C 1.047 177.934 176.870 0.029 0.000 1.189 37 L CA 0.023 54.788 54.840 -0.124 0.000 0.846 37 L CB 0.479 42.243 42.059 -0.492 0.000 1.111 37 L HN 0.671 nan 8.230 nan 0.000 0.475 38 L N 1.242 122.535 121.223 0.116 0.000 5.081 38 L HA -0.201 4.584 4.340 0.741 0.000 0.423 38 L C -0.168 176.793 176.870 0.151 0.000 1.019 38 L CA 0.399 55.337 54.840 0.164 0.000 1.223 38 L CB -1.904 40.288 42.059 0.221 0.000 1.940 38 L HN 0.561 nan 8.230 nan 0.000 0.675 39 V N -3.911 116.093 119.914 0.149 0.000 3.001 39 V HA 0.895 5.460 4.120 0.741 0.000 0.314 39 V C -0.765 175.430 176.094 0.168 0.000 1.099 39 V CA -0.509 61.867 62.300 0.127 0.000 0.989 39 V CB 2.638 34.510 31.823 0.082 0.000 1.040 39 V HN 0.173 nan 8.190 nan 0.000 0.434 40 D N 1.807 122.288 120.400 0.135 0.000 2.479 40 D HA 0.546 5.631 4.640 0.741 0.000 0.246 40 D C 0.019 176.355 176.300 0.060 0.000 1.336 40 D CA 0.102 54.192 54.000 0.150 0.000 0.967 40 D CB 1.768 42.707 40.800 0.232 0.000 1.275 40 D HN 1.128 nan 8.370 nan 0.000 0.577 41 T N 1.258 115.840 114.554 0.047 0.000 2.828 41 T HA 0.562 5.357 4.350 0.741 0.000 0.290 41 T C -2.242 172.472 174.700 0.024 0.000 1.019 41 T CA -1.559 60.551 62.100 0.017 0.000 1.031 41 T CB 1.066 69.952 68.868 0.030 0.000 1.001 41 T HN 0.098 nan 8.240 nan 0.000 0.531 42 P HA 0.187 nan 4.420 nan 0.000 0.269 42 P C 0.339 177.660 177.300 0.036 0.000 1.209 42 P CA -0.306 62.802 63.100 0.013 0.000 0.776 42 P CB 0.406 32.110 31.700 0.006 0.000 0.876 51 N N 0.564 119.288 118.700 0.040 0.000 2.461 51 N HA 0.067 5.252 4.740 0.741 0.000 0.188 51 N C 0.054 175.503 175.510 -0.102 0.000 1.134 51 N CA 0.426 53.455 53.050 -0.036 0.000 0.878 51 N CB 0.024 38.544 38.487 0.055 0.000 0.972 51 N HN 0.414 nan 8.380 nan 0.000 0.456 52 E N -0.052 120.083 120.200 -0.108 0.000 2.267 52 E HA 0.189 4.984 4.350 0.741 0.000 0.258 52 E C -0.750 175.754 176.600 -0.160 0.000 1.074 52 E CA -1.148 55.191 56.400 -0.101 0.000 0.915 52 E CB 0.734 30.405 29.700 -0.049 0.000 1.186 52 E HN -0.044 nan 8.360 nan 0.000 0.439 53 K N 0.911 121.223 120.400 -0.148 0.000 2.416 53 K HA -0.026 4.739 4.320 0.741 0.000 0.283 53 K C -1.097 175.409 176.600 -0.156 0.000 1.037 53 K CA 0.522 56.658 56.287 -0.252 0.000 0.995 53 K CB -0.307 32.049 32.500 -0.240 0.000 0.938 53 K HN 0.602 nan 8.250 nan 0.000 0.475 54 Y N 0.644 120.857 120.300 -0.144 0.000 4.929 54 Y HA -0.282 4.714 4.550 0.743 0.000 0.252 54 Y C 1.382 177.209 175.900 -0.122 0.000 0.950 54 Y CA 1.080 59.101 58.100 -0.131 0.000 1.935 54 Y CB -1.985 36.390 38.460 -0.142 0.000 1.440 54 Y HN 0.772 nan 8.280 nan 0.000 0.567 55 G N 0.158 108.916 108.800 -0.070 0.000 2.453 55 G HA2 -0.170 4.234 3.960 0.741 0.000 0.215 55 G HA3 -0.170 4.234 3.960 0.741 0.000 0.215 55 G C -0.498 174.357 174.900 -0.075 0.000 1.201 55 G CA 1.637 46.689 45.100 -0.080 0.000 0.784 55 G HN 0.382 nan 8.290 nan 0.000 0.545 56 P HA -0.052 nan 4.420 nan 0.000 0.215 56 P C 1.487 178.828 177.300 0.068 0.000 1.153 56 P CA 1.433 64.447 63.100 -0.144 0.000 0.853 56 P CB 0.037 31.538 31.700 -0.332 0.000 0.788 57 E N -0.428 119.795 120.200 0.038 0.000 2.077 57 E HA -0.124 4.671 4.350 0.741 0.000 0.193 57 E C 2.141 178.832 176.600 0.152 0.000 0.989 57 E CA 1.476 57.943 56.400 0.112 0.000 0.800 57 E CB -1.248 28.536 29.700 0.140 0.000 0.746 57 E HN 0.117 nan 8.360 nan 0.000 0.452 58 A N 0.566 123.455 122.820 0.115 0.000 1.865 58 A HA -0.249 4.516 4.320 0.741 0.000 0.217 58 A C 2.377 180.068 177.584 0.179 0.000 1.191 58 A CA 2.123 54.227 52.037 0.111 0.000 0.623 58 A CB -0.941 18.095 19.000 0.061 0.000 0.826 58 A HN 0.225 nan 8.150 nan 0.000 0.444 59 S N -0.057 115.752 115.700 0.182 0.000 2.359 59 S HA -0.151 4.763 4.470 0.741 0.000 0.223 59 S C 2.349 177.053 174.600 0.174 0.000 1.039 59 S CA 1.539 59.853 58.200 0.191 0.000 1.042 59 S CB -0.708 62.654 63.200 0.269 0.000 0.915 59 S HN 0.868 nan 8.310 nan 0.000 0.439 60 A N 1.055 123.985 122.820 0.183 0.000 1.873 60 A HA -0.170 4.595 4.320 0.741 0.000 0.218 60 A C 1.940 179.611 177.584 0.146 0.000 1.193 60 A CA 1.886 54.011 52.037 0.147 0.000 0.629 60 A CB -1.085 17.999 19.000 0.140 0.000 0.826 60 A HN 0.501 nan 8.150 nan 0.000 0.447 61 F N 1.091 121.070 119.950 0.049 0.000 2.095 61 F HA -0.194 4.771 4.527 0.730 0.000 0.298 61 F C 2.545 178.362 175.800 0.029 0.000 1.104 61 F CA 2.380 60.401 58.000 0.035 0.000 1.232 61 F CB -0.363 38.657 39.000 0.032 0.000 0.987 61 F HN 0.224 nan 8.300 nan 0.000 0.475 62 T N 0.103 114.820 114.554 0.272 0.000 2.857 62 T HA -0.172 4.623 4.350 0.741 0.000 0.266 62 T C 1.935 176.660 174.700 0.041 0.000 1.048 62 T CA 1.351 63.547 62.100 0.161 0.000 1.139 62 T CB -0.244 68.721 68.868 0.162 0.000 0.874 62 T HN 0.231 nan 8.240 nan 0.000 0.455 63 K N 1.366 121.793 120.400 0.045 0.000 2.009 63 K HA -0.171 4.594 4.320 0.741 0.000 0.210 63 K C 2.357 178.942 176.600 -0.025 0.000 1.049 63 K CA 1.620 57.917 56.287 0.016 0.000 0.929 63 K CB -0.122 32.396 32.500 0.030 0.000 0.714 63 K HN 0.157 nan 8.250 nan 0.000 0.440 64 K N 0.455 120.820 120.400 -0.058 0.000 2.063 64 K HA -0.179 4.585 4.320 0.741 0.000 0.208 64 K C 2.243 178.765 176.600 -0.131 0.000 1.048 64 K CA 1.792 58.020 56.287 -0.100 0.000 0.928 64 K CB -0.125 32.291 32.500 -0.141 0.000 0.713 64 K HN 0.199 nan 8.250 nan 0.000 0.442 65 M N 0.446 119.935 119.600 -0.186 0.000 2.086 65 M HA -0.157 4.768 4.480 0.741 0.000 0.261 65 M C 1.950 178.202 176.300 -0.078 0.000 1.067 65 M CA 1.856 57.053 55.300 -0.173 0.000 1.116 65 M CB 0.060 32.533 32.600 -0.211 0.000 1.348 65 M HN 0.173 nan 8.290 nan 0.000 0.407 66 V N -2.615 117.271 119.914 -0.047 0.000 2.488 66 V HA -0.115 4.450 4.120 0.741 0.000 0.246 66 V C 1.695 177.777 176.094 -0.021 0.000 1.046 66 V CA 1.722 64.008 62.300 -0.024 0.000 1.053 66 V CB -1.149 30.668 31.823 -0.010 0.000 0.679 66 V HN 0.502 nan 8.190 nan 0.000 0.458 67 E N 1.207 121.392 120.200 -0.024 0.000 2.047 67 E HA -0.147 4.648 4.350 0.741 0.000 0.191 67 E C 2.040 178.626 176.600 -0.022 0.000 0.987 67 E CA 1.551 57.940 56.400 -0.018 0.000 0.799 67 E CB -0.299 29.391 29.700 -0.017 0.000 0.752 67 E HN 0.736 nan 8.360 nan 0.000 0.449 68 N N 0.418 119.096 118.700 -0.036 0.000 2.573 68 N HA -0.012 5.173 4.740 0.741 0.000 0.187 68 N C 0.032 175.526 175.510 -0.027 0.000 1.107 68 N CA -0.331 52.698 53.050 -0.035 0.000 0.918 68 N CB 0.194 38.651 38.487 -0.051 0.000 0.966 68 N HN -0.001 nan 8.380 nan 0.000 0.448 69 A N 1.116 123.922 122.820 -0.023 0.000 2.327 69 A HA 0.131 4.895 4.320 0.741 0.000 0.283 69 A C 1.119 178.700 177.584 -0.005 0.000 1.127 69 A CA -0.422 51.607 52.037 -0.013 0.000 0.810 69 A CB 1.057 20.052 19.000 -0.008 0.000 1.066 69 A HN 0.071 nan 8.150 nan 0.000 0.492 70 K N 0.999 121.398 120.400 -0.002 0.000 2.137 70 K HA 0.025 4.790 4.320 0.741 0.000 0.202 70 K C 0.429 177.032 176.600 0.005 0.000 1.052 70 K CA 1.047 57.334 56.287 0.001 0.000 0.961 70 K CB 0.021 32.521 32.500 0.000 0.000 0.741 70 K HN 0.622 nan 8.250 nan 0.000 0.452 71 K N 1.326 121.731 120.400 0.008 0.000 2.502 71 K HA 0.304 5.069 4.320 0.741 0.000 0.254 71 K C -1.367 175.246 176.600 0.021 0.000 0.947 71 K CA -0.445 55.850 56.287 0.013 0.000 0.834 71 K CB 1.169 33.675 32.500 0.011 0.000 1.112 71 K HN -0.020 nan 8.250 nan 0.000 0.427 72 I N 3.385 123.967 120.570 0.019 0.000 2.392 72 I HA 0.289 4.904 4.170 0.741 0.000 0.295 72 I C -0.275 175.860 176.117 0.030 0.000 0.985 72 I CA -0.499 60.814 61.300 0.021 0.000 1.221 72 I CB 1.791 39.785 38.000 -0.009 0.000 1.366 72 I HN 0.615 nan 8.210 nan 0.000 0.467 73 E N 4.731 124.971 120.200 0.067 0.000 2.343 73 E HA 0.629 5.424 4.350 0.741 0.000 0.270 73 E C -1.387 175.275 176.600 0.103 0.000 0.895 73 E CA -0.911 55.535 56.400 0.077 0.000 0.767 73 E CB 3.064 32.801 29.700 0.062 0.000 1.248 73 E HN 0.379 nan 8.360 nan 0.000 0.440 74 V N -1.300 118.641 119.914 0.046 0.000 2.769 74 V HA 0.675 5.239 4.120 0.741 0.000 0.312 74 V C -0.584 175.534 176.094 0.040 0.000 1.061 74 V CA -0.724 61.566 62.300 -0.016 0.000 0.931 74 V CB 1.810 33.478 31.823 -0.259 0.000 1.010 74 V HN 0.821 nan 8.190 nan 0.000 0.433 75 E N 3.119 123.372 120.200 0.088 0.000 2.343 75 E HA 0.482 5.277 4.350 0.741 0.000 0.260 75 E C -1.106 175.548 176.600 0.089 0.000 0.908 75 E CA -0.710 55.722 56.400 0.054 0.000 0.814 75 E CB 1.419 31.346 29.700 0.378 0.000 1.302 75 E HN 0.742 nan 8.360 nan 0.000 0.408 76 F N 1.647 121.641 119.950 0.073 0.000 2.375 76 F HA 0.533 5.520 4.527 0.767 0.000 0.313 76 F C 0.499 176.375 175.800 0.126 0.000 1.176 76 F CA -0.616 57.415 58.000 0.052 0.000 1.142 76 F CB 0.336 39.350 39.000 0.024 0.000 1.275 76 F HN 0.240 nan 8.300 nan 0.000 0.544 77 D N -0.286 120.349 120.400 0.391 0.000 2.560 77 D HA 0.248 5.333 4.640 0.741 0.000 0.277 77 D C 0.776 177.262 176.300 0.310 0.000 1.194 77 D CA -0.405 53.791 54.000 0.326 0.000 1.092 77 D CB 1.247 42.200 40.800 0.255 0.000 1.169 77 D HN 0.364 nan 8.370 nan 0.000 0.607 78 K N -0.438 120.084 120.400 0.203 0.000 2.365 78 K HA 0.159 4.924 4.320 0.741 0.000 0.197 78 K C 0.921 177.584 176.600 0.104 0.000 1.042 78 K CA 0.068 56.448 56.287 0.156 0.000 0.987 78 K CB 0.056 32.623 32.500 0.112 0.000 0.779 78 K HN 0.379 nan 8.250 nan 0.000 0.484 79 G N 0.164 109.019 108.800 0.091 0.000 3.019 79 G HA2 0.085 4.490 3.960 0.741 0.000 0.152 79 G HA3 0.085 4.490 3.960 0.741 0.000 0.152 79 G C -0.779 174.122 174.900 0.002 0.000 1.320 79 G CA -0.463 44.661 45.100 0.040 0.000 1.013 79 G HN 0.124 nan 8.290 nan 0.000 0.593 80 Q N -0.221 119.561 119.800 -0.030 0.000 2.308 80 Q HA 0.047 4.832 4.340 0.741 0.000 0.313 80 Q C 1.214 177.180 176.000 -0.057 0.000 1.075 80 Q CA 0.456 56.218 55.803 -0.068 0.000 0.995 80 Q CB 0.463 29.137 28.738 -0.107 0.000 1.107 80 Q HN 0.466 nan 8.270 nan 0.000 0.380 81 R N 1.445 121.891 120.500 -0.090 0.000 2.206 81 R HA 0.121 4.906 4.340 0.741 0.000 0.198 81 R C -0.082 176.168 176.300 -0.082 0.000 0.986 81 R CA 0.637 56.683 56.100 -0.089 0.000 1.029 81 R CB 0.839 31.015 30.300 -0.207 0.000 0.966 81 R HN 0.447 nan 8.270 nan 0.000 0.487 82 T N 1.497 115.990 114.554 -0.102 0.000 2.881 82 T HA 0.112 4.907 4.350 0.741 0.000 0.291 82 T C -1.060 173.568 174.700 -0.120 0.000 0.990 82 T CA -1.035 60.997 62.100 -0.114 0.000 0.976 82 T CB 1.901 70.703 68.868 -0.110 0.000 0.970 82 T HN 0.142 nan 8.240 nan 0.000 0.438 83 D N 1.610 121.939 120.400 -0.119 0.000 2.423 83 D HA 0.187 5.272 4.640 0.741 0.000 0.255 83 D C 1.227 177.422 176.300 -0.175 0.000 1.174 83 D CA -0.907 53.009 54.000 -0.139 0.000 1.008 83 D CB 0.845 41.585 40.800 -0.100 0.000 1.101 83 D HN 0.524 nan 8.370 nan 0.000 0.516 84 K N -0.731 119.490 120.400 -0.298 0.000 2.442 84 K HA -0.138 4.627 4.320 0.741 0.000 0.198 84 K C 0.447 176.785 176.600 -0.437 0.000 1.042 84 K CA 0.901 56.948 56.287 -0.400 0.000 0.958 84 K CB -0.473 31.710 32.500 -0.528 0.000 0.766 84 K HN 0.370 nan 8.250 nan 0.000 0.474 85 Y N 0.826 121.077 120.300 -0.081 0.000 2.532 85 Y HA 0.300 5.293 4.550 0.739 0.000 0.283 85 Y C 1.249 177.097 175.900 -0.086 0.000 1.181 85 Y CA -0.253 57.802 58.100 -0.074 0.000 1.256 85 Y CB 0.522 38.939 38.460 -0.072 0.000 1.112 85 Y HN 0.325 nan 8.280 nan 0.000 0.521 86 G N 0.863 109.654 108.800 -0.015 0.000 2.143 86 G HA2 -0.321 4.084 3.960 0.741 0.000 0.248 86 G HA3 -0.321 4.084 3.960 0.741 0.000 0.248 86 G C 0.133 174.973 174.900 -0.100 0.000 0.991 86 G CA -0.338 44.729 45.100 -0.056 0.000 0.689 86 G HN 0.354 nan 8.290 nan 0.000 0.522 87 R N 0.165 120.608 120.500 -0.094 0.000 2.312 87 R HA 0.550 5.335 4.340 0.741 0.000 0.311 87 R C 0.936 177.091 176.300 -0.241 0.000 1.004 87 R CA 0.086 56.081 56.100 -0.176 0.000 0.902 87 R CB 1.295 31.538 30.300 -0.096 0.000 1.073 87 R HN 0.319 nan 8.270 nan 0.000 0.457 88 G N 3.605 112.117 108.800 -0.481 0.000 2.335 88 G HA2 0.175 4.580 3.960 0.741 0.000 0.268 88 G HA3 0.175 4.580 3.960 0.741 0.000 0.268 88 G C -0.165 174.688 174.900 -0.078 0.000 1.228 88 G CA -0.494 44.363 45.100 -0.405 0.000 0.968 88 G HN 0.405 nan 8.290 nan 0.000 0.459 89 L N 4.082 125.288 121.223 -0.028 0.000 2.278 89 L HA 0.487 5.272 4.340 0.741 0.000 0.287 89 L C 0.290 177.167 176.870 0.010 0.000 1.072 89 L CA -0.501 54.333 54.840 -0.009 0.000 0.819 89 L CB 0.366 42.399 42.059 -0.043 0.000 1.176 89 L HN 0.366 nan 8.230 nan 0.000 0.435 90 R N 2.477 122.962 120.500 -0.025 0.000 2.707 90 R HA 0.405 5.189 4.340 0.741 0.000 0.272 90 R C -1.329 174.828 176.300 -0.238 0.000 1.011 90 R CA -1.076 54.977 56.100 -0.078 0.000 0.893 90 R CB 1.605 31.918 30.300 0.022 0.000 1.233 90 R HN 0.215 nan 8.270 nan 0.000 0.464 91 Y N 1.388 121.699 120.300 0.019 0.000 2.335 91 Y HA 0.433 5.493 4.550 0.850 0.000 0.331 91 Y C 0.924 176.674 175.900 -0.249 0.000 1.094 91 Y CA -0.102 57.912 58.100 -0.144 0.000 1.253 91 Y CB 0.612 38.987 38.460 -0.143 0.000 1.203 91 Y HN 0.277 nan 8.280 nan 0.000 0.508 92 I N 3.679 124.108 120.570 -0.234 0.000 2.474 92 I HA 0.348 4.963 4.170 0.741 0.000 0.294 92 I C -1.210 174.693 176.117 -0.357 0.000 1.005 92 I CA -1.052 60.126 61.300 -0.204 0.000 1.113 92 I CB 1.644 39.565 38.000 -0.133 0.000 1.289 92 I HN 0.478 nan 8.210 nan 0.000 0.436 93 Y N 3.713 124.002 120.300 -0.017 0.000 2.376 93 Y HA 0.659 5.057 4.550 -0.252 0.000 0.340 93 Y C 0.127 176.014 175.900 -0.021 0.000 0.965 93 Y CA -0.905 57.187 58.100 -0.014 0.000 1.078 93 Y CB 2.095 40.545 38.460 -0.017 0.000 1.193 93 Y HN 0.547 nan 8.280 nan 0.000 0.452 94 A N 2.675 125.565 122.820 0.117 0.000 2.328 94 A HA 0.477 5.241 4.320 0.741 0.000 0.318 94 A C -0.454 177.161 177.584 0.053 0.000 1.347 94 A CA -0.704 51.367 52.037 0.056 0.000 0.842 94 A CB -0.072 18.935 19.000 0.011 0.000 1.148 94 A HN 0.913 nan 8.150 nan 0.000 0.499 95 D N 2.042 122.470 120.400 0.045 0.000 2.686 95 D HA -0.229 4.856 4.640 0.741 0.000 0.235 95 D C 1.204 177.531 176.300 0.046 0.000 1.160 95 D CA 2.404 56.423 54.000 0.032 0.000 0.645 95 D CB -1.213 39.596 40.800 0.015 0.000 1.039 95 D HN 1.835 nan 8.370 nan 0.000 0.423 96 G N -0.923 107.925 108.800 0.080 0.000 2.225 96 G HA2 -0.338 4.067 3.960 0.741 0.000 0.254 96 G HA3 -0.338 4.067 3.960 0.741 0.000 0.254 96 G C 0.242 175.244 174.900 0.170 0.000 0.988 96 G CA 0.452 45.593 45.100 0.069 0.000 0.625 96 G HN 0.339 nan 8.290 nan 0.000 0.527 97 K N 0.869 121.361 120.400 0.153 0.000 2.248 97 K HA 0.404 5.169 4.320 0.741 0.000 0.281 97 K C 0.459 177.135 176.600 0.127 0.000 1.054 97 K CA -0.623 55.745 56.287 0.136 0.000 0.903 97 K CB 1.275 33.818 32.500 0.071 0.000 1.077 97 K HN 0.362 nan 8.250 nan 0.000 0.474 98 M N 4.521 124.160 119.600 0.065 0.000 2.307 98 M HA -0.059 4.866 4.480 0.741 0.000 0.346 98 M C 1.013 177.250 176.300 -0.105 0.000 1.552 98 M CA 0.000 55.153 55.300 -0.246 0.000 1.116 98 M CB 0.609 32.974 32.600 -0.390 0.000 1.889 98 M HN 0.361 nan 8.290 nan 0.000 0.460 99 V N 5.119 124.975 119.914 -0.097 0.000 2.287 99 V HA -0.338 4.227 4.120 0.741 0.000 0.248 99 V C 1.657 177.771 176.094 0.034 0.000 1.053 99 V CA 2.355 64.671 62.300 0.027 0.000 1.027 99 V CB -1.059 30.773 31.823 0.015 0.000 0.646 99 V HN 0.831 nan 8.190 nan 0.000 0.447 100 N N 0.553 119.235 118.700 -0.032 0.000 2.018 100 N HA -0.247 4.938 4.740 0.741 0.000 0.196 100 N C 1.874 177.387 175.510 0.005 0.000 1.043 100 N CA 1.926 54.980 53.050 0.006 0.000 0.856 100 N CB -0.464 38.050 38.487 0.046 0.000 1.042 100 N HN 0.651 nan 8.380 nan 0.000 0.423 101 E N 0.165 120.348 120.200 -0.028 0.000 2.118 101 E HA -0.166 4.629 4.350 0.741 0.000 0.195 101 E C 1.821 178.426 176.600 0.007 0.000 0.992 101 E CA 1.147 57.537 56.400 -0.017 0.000 0.804 101 E CB -0.105 29.570 29.700 -0.043 0.000 0.741 101 E HN 0.424 nan 8.360 nan 0.000 0.458 102 A N 0.769 123.618 122.820 0.048 0.000 1.873 102 A HA -0.143 4.622 4.320 0.741 0.000 0.215 102 A C 2.171 179.714 177.584 -0.067 0.000 1.186 102 A CA 1.128 53.236 52.037 0.119 0.000 0.616 102 A CB -0.690 18.505 19.000 0.325 0.000 0.823 102 A HN 0.280 nan 8.150 nan 0.000 0.442 103 L N -0.493 120.655 121.223 -0.125 0.000 2.012 103 L HA -0.205 4.580 4.340 0.741 0.000 0.210 103 L C 2.557 179.286 176.870 -0.235 0.000 1.073 103 L CA 1.401 56.023 54.840 -0.364 0.000 0.748 103 L CB -0.597 41.366 42.059 -0.160 0.000 0.891 103 L HN 0.248 nan 8.230 nan 0.000 0.431 104 V N -0.446 119.416 119.914 -0.087 0.000 2.343 104 V HA -0.288 4.277 4.120 0.741 0.000 0.247 104 V C 2.680 178.772 176.094 -0.002 0.000 1.051 104 V CA 1.857 64.150 62.300 -0.011 0.000 1.036 104 V CB -0.599 31.243 31.823 0.032 0.000 0.654 104 V HN 0.403 nan 8.190 nan 0.000 0.451 105 R N 0.476 120.959 120.500 -0.029 0.000 2.105 105 R HA -0.135 4.650 4.340 0.741 0.000 0.239 105 R C 2.050 178.330 176.300 -0.034 0.000 1.135 105 R CA 1.491 57.582 56.100 -0.015 0.000 0.967 105 R CB -0.487 29.815 30.300 0.004 0.000 0.861 105 R HN 0.428 nan 8.270 nan 0.000 0.442 106 Q N -0.600 119.122 119.800 -0.130 0.000 2.444 106 Q HA 0.196 4.980 4.340 0.741 0.000 0.206 106 Q C 0.656 176.567 176.000 -0.148 0.000 0.948 106 Q CA 0.825 56.531 55.803 -0.161 0.000 0.946 106 Q CB 0.349 28.873 28.738 -0.356 0.000 1.027 106 Q HN 0.593 nan 8.270 nan 0.000 0.513 107 G N 1.037 109.790 108.800 -0.078 0.000 2.179 107 G HA2 -0.267 4.138 3.960 0.741 0.000 0.257 107 G HA3 -0.267 4.138 3.960 0.741 0.000 0.257 107 G C 0.566 175.272 174.900 -0.324 0.000 1.010 107 G CA 0.511 45.562 45.100 -0.081 0.000 0.736 107 G HN 0.431 nan 8.290 nan 0.000 0.513 108 L N -0.688 120.355 121.223 -0.301 0.000 2.640 108 L HA 0.607 5.392 4.340 0.741 0.000 0.230 108 L C 1.285 178.031 176.870 -0.206 0.000 1.123 108 L CA 0.704 55.367 54.840 -0.294 0.000 0.900 108 L CB 0.219 42.078 42.059 -0.334 0.000 1.146 108 L HN 0.549 nan 8.230 nan 0.000 0.484 109 A N -0.161 122.558 122.820 -0.168 0.000 2.539 109 A HA 0.620 5.385 4.320 0.741 0.000 0.296 109 A C -0.947 176.615 177.584 -0.037 0.000 1.073 109 A CA -0.630 51.354 52.037 -0.089 0.000 0.700 109 A CB 1.534 20.512 19.000 -0.036 0.000 1.296 109 A HN -0.028 nan 8.150 nan 0.000 0.405 110 K N 0.685 121.075 120.400 -0.016 0.000 2.110 110 K HA 0.535 5.300 4.320 0.741 0.000 0.263 110 K C -0.584 176.069 176.600 0.088 0.000 0.975 110 K CA -0.636 55.697 56.287 0.076 0.000 0.895 110 K CB 1.798 34.307 32.500 0.016 0.000 1.060 110 K HN 0.462 nan 8.250 nan 0.000 0.448 111 V N 2.491 122.474 119.914 0.114 0.000 2.529 111 V HA 0.260 4.825 4.120 0.741 0.000 0.292 111 V C 0.155 176.265 176.094 0.027 0.000 1.028 111 V CA 0.413 62.759 62.300 0.075 0.000 1.074 111 V CB 0.474 32.336 31.823 0.064 0.000 0.958 111 V HN 0.949 nan 8.190 nan 0.000 0.481 112 A N 3.927 126.758 122.820 0.019 0.000 2.601 112 A HA 0.691 5.456 4.320 0.741 0.000 0.291 112 A C -0.826 176.740 177.584 -0.030 0.000 1.075 112 A CA -0.791 51.184 52.037 -0.102 0.000 0.671 112 A CB 0.537 19.464 19.000 -0.123 0.000 1.277 112 A HN 0.973 nan 8.150 nan 0.000 0.417 113 Y N -1.545 118.669 120.300 -0.144 0.000 3.037 113 Y HA -0.159 4.834 4.550 0.738 0.000 0.204 113 Y C 0.700 176.398 175.900 -0.337 0.000 1.275 113 Y CA 1.056 58.971 58.100 -0.308 0.000 1.066 113 Y CB -1.835 36.622 38.460 -0.004 0.000 1.305 113 Y HN 1.520 nan 8.280 nan 0.000 0.499 114 V N -0.784 118.975 119.914 -0.259 0.000 2.339 114 V HA 0.505 5.070 4.120 0.741 0.000 0.261 114 V C -0.192 175.795 176.094 -0.179 0.000 1.058 114 V CA -0.745 61.489 62.300 -0.110 0.000 0.897 114 V CB -0.132 31.674 31.823 -0.028 0.000 1.052 114 V HN 0.206 nan 8.190 nan 0.000 0.480 115 Y N 3.645 123.997 120.300 0.087 0.000 2.387 115 Y HA 0.696 5.688 4.550 0.737 0.000 0.336 115 Y C 0.502 176.437 175.900 0.060 0.000 1.067 115 Y CA -1.000 57.140 58.100 0.067 0.000 1.114 115 Y CB 1.675 40.175 38.460 0.067 0.000 1.208 115 Y HN 0.548 nan 8.280 nan 0.000 0.458 116 K N 0.935 121.451 120.400 0.194 0.000 2.234 116 K HA 0.499 5.264 4.320 0.741 0.000 0.282 116 K C 0.443 177.118 176.600 0.124 0.000 1.039 116 K CA -0.222 56.144 56.287 0.130 0.000 0.928 116 K CB 0.718 33.271 32.500 0.088 0.000 1.039 116 K HN 0.871 nan 8.250 nan 0.000 0.470 117 G N 1.870 110.728 108.800 0.098 0.000 4.873 117 G HA2 0.031 4.436 3.960 0.741 0.000 0.314 117 G HA3 0.031 4.436 3.960 0.741 0.000 0.314 117 G C -0.206 174.759 174.900 0.109 0.000 1.426 117 G CA -0.367 44.789 45.100 0.093 0.000 1.136 117 G HN 0.499 nan 8.290 nan 0.000 0.589 118 N N 1.371 120.156 118.700 0.142 0.000 2.389 118 N HA 0.032 5.217 4.740 0.741 0.000 0.260 118 N C 0.728 176.354 175.510 0.192 0.000 1.191 118 N CA -0.385 52.757 53.050 0.153 0.000 0.885 118 N CB 0.386 38.959 38.487 0.144 0.000 1.162 118 N HN 0.457 nan 8.380 nan 0.000 0.512 119 N N -1.605 117.204 118.700 0.182 0.000 2.365 119 N HA 0.063 5.247 4.740 0.741 0.000 0.257 119 N C 0.477 176.086 175.510 0.164 0.000 1.287 119 N CA -0.180 52.991 53.050 0.201 0.000 0.882 119 N CB -0.468 38.105 38.487 0.144 0.000 1.250 119 N HN -0.228 nan 8.380 nan 0.000 0.507 120 T N 0.050 114.681 114.554 0.127 0.000 2.736 120 T HA -0.211 4.584 4.350 0.741 0.000 0.265 120 T C 0.608 175.217 174.700 -0.151 0.000 1.031 120 T CA 1.665 63.720 62.100 -0.075 0.000 1.155 120 T CB -0.309 68.412 68.868 -0.244 0.000 0.849 120 T HN 0.479 nan 8.240 nan 0.000 0.471 121 H N -0.359 118.752 119.070 0.068 0.000 2.672 121 H HA 0.289 5.371 4.556 0.876 0.000 0.277 121 H C 1.949 177.297 175.328 0.033 0.000 1.074 121 H CA 0.013 56.025 56.048 -0.060 0.000 1.173 121 H CB 0.177 29.718 29.762 -0.369 0.000 1.558 121 H HN 0.581 nan 8.280 nan 0.000 0.539 122 E N 1.252 121.553 120.200 0.167 0.000 2.058 122 E HA -0.239 4.556 4.350 0.741 0.000 0.194 122 E C 1.902 178.551 176.600 0.081 0.000 0.997 122 E CA 1.230 57.705 56.400 0.125 0.000 0.801 122 E CB 0.247 30.002 29.700 0.093 0.000 0.746 122 E HN 0.407 nan 8.360 nan 0.000 0.450 123 Q N 0.063 119.901 119.800 0.063 0.000 2.124 123 Q HA -0.165 4.620 4.340 0.741 0.000 0.202 123 Q C 2.337 178.359 176.000 0.036 0.000 0.977 123 Q CA 1.334 57.160 55.803 0.038 0.000 0.850 123 Q CB -0.075 28.680 28.738 0.028 0.000 0.901 123 Q HN 0.393 nan 8.270 nan 0.000 0.429 124 L N -0.247 121.010 121.223 0.055 0.000 2.156 124 L HA -0.072 4.713 4.340 0.741 0.000 0.208 124 L C 1.703 178.587 176.870 0.023 0.000 1.095 124 L CA 1.426 56.289 54.840 0.038 0.000 0.770 124 L CB -0.112 41.977 42.059 0.049 0.000 0.914 124 L HN 0.250 nan 8.230 nan 0.000 0.439 125 L N -1.000 120.248 121.223 0.041 0.000 2.131 125 L HA -0.035 4.750 4.340 0.741 0.000 0.206 125 L C 2.710 179.597 176.870 0.028 0.000 1.087 125 L CA 0.761 55.624 54.840 0.039 0.000 0.767 125 L CB -0.519 41.585 42.059 0.075 0.000 0.917 125 L HN 0.213 nan 8.230 nan 0.000 0.441 126 R N 0.258 120.772 120.500 0.024 0.000 2.115 126 R HA -0.133 4.652 4.340 0.741 0.000 0.226 126 R C 2.265 178.551 176.300 -0.023 0.000 1.100 126 R CA 0.796 56.896 56.100 -0.001 0.000 0.980 126 R CB -0.147 30.152 30.300 -0.002 0.000 0.875 126 R HN 0.254 nan 8.270 nan 0.000 0.445 127 K N 0.775 121.168 120.400 -0.013 0.000 2.063 127 K HA -0.150 4.614 4.320 0.741 0.000 0.208 127 K C 1.949 178.532 176.600 -0.029 0.000 1.048 127 K CA 1.575 57.849 56.287 -0.022 0.000 0.928 127 K CB -0.052 32.442 32.500 -0.009 0.000 0.713 127 K HN 0.149 nan 8.250 nan 0.000 0.442 128 A N 0.798 123.608 122.820 -0.016 0.000 1.968 128 A HA -0.158 4.607 4.320 0.741 0.000 0.217 128 A C 1.929 179.498 177.584 -0.024 0.000 1.169 128 A CA 1.446 53.475 52.037 -0.014 0.000 0.638 128 A CB -0.320 18.680 19.000 0.000 0.000 0.812 128 A HN 0.523 nan 8.150 nan 0.000 0.446 129 E N -0.021 120.162 120.200 -0.029 0.000 2.076 129 E HA -0.013 4.782 4.350 0.741 0.000 0.190 129 E C 2.156 178.630 176.600 -0.210 0.000 0.979 129 E CA 0.799 57.167 56.400 -0.053 0.000 0.807 129 E CB -0.263 29.434 29.700 -0.004 0.000 0.761 129 E HN 0.471 nan 8.360 nan 0.000 0.454 130 A N 1.211 123.922 122.820 -0.182 0.000 1.881 130 A HA -0.344 4.421 4.320 0.741 0.000 0.219 130 A C 2.203 179.673 177.584 -0.192 0.000 1.215 130 A CA 2.282 54.197 52.037 -0.204 0.000 0.648 130 A CB -1.000 17.923 19.000 -0.129 0.000 0.832 130 A HN 0.331 nan 8.150 nan 0.000 0.455 131 Q N -0.693 119.035 119.800 -0.120 0.000 2.096 131 Q HA -0.061 4.724 4.340 0.741 0.000 0.204 131 Q C 2.185 178.130 176.000 -0.092 0.000 0.982 131 Q CA 2.287 58.037 55.803 -0.088 0.000 0.850 131 Q CB -0.733 27.976 28.738 -0.049 0.000 0.901 131 Q HN 0.624 nan 8.270 nan 0.000 0.422 132 A N 0.189 122.958 122.820 -0.086 0.000 1.933 132 A HA -0.212 4.553 4.320 0.741 0.000 0.218 132 A C 2.070 179.587 177.584 -0.112 0.000 1.175 132 A CA 1.784 53.805 52.037 -0.027 0.000 0.628 132 A CB -0.523 18.532 19.000 0.093 0.000 0.814 132 A HN 0.366 nan 8.150 nan 0.000 0.444 133 K N -0.306 119.802 120.400 -0.487 0.000 2.001 133 K HA -0.154 4.611 4.320 0.741 0.000 0.208 133 K C 2.152 178.576 176.600 -0.293 0.000 1.048 133 K CA 1.667 57.505 56.287 -0.749 0.000 0.932 133 K CB -0.204 31.618 32.500 -1.131 0.000 0.715 133 K HN 0.375 nan 8.250 nan 0.000 0.437 134 K N 0.842 121.104 120.400 -0.230 0.000 2.107 134 K HA -0.212 4.553 4.320 0.741 0.000 0.211 134 K C 1.469 178.027 176.600 -0.070 0.000 1.049 134 K CA 2.104 58.315 56.287 -0.127 0.000 0.927 134 K CB 0.051 32.488 32.500 -0.106 0.000 0.714 134 K HN 0.258 nan 8.250 nan 0.000 0.452 135 E N -0.058 120.110 120.200 -0.054 0.000 2.481 135 E HA -0.037 4.758 4.350 0.741 0.000 0.195 135 E C -0.348 176.264 176.600 0.019 0.000 1.047 135 E CA 0.038 56.431 56.400 -0.011 0.000 0.867 135 E CB 0.439 30.138 29.700 -0.003 0.000 0.858 135 E HN 0.110 nan 8.360 nan 0.000 0.513 136 K N 0.327 120.748 120.400 0.036 0.000 3.035 136 K HA -0.205 4.560 4.320 0.741 0.000 0.262 136 K C -0.449 176.216 176.600 0.108 0.000 1.024 136 K CA 0.653 56.998 56.287 0.098 0.000 0.748 136 K CB -2.339 30.199 32.500 0.064 0.000 1.247 136 K HN 0.294 nan 8.250 nan 0.000 0.482 137 L N 1.047 122.349 121.223 0.131 0.000 2.380 137 L HA 0.072 4.857 4.340 0.741 0.000 0.273 137 L C 1.729 178.552 176.870 -0.078 0.000 1.138 137 L CA 0.087 54.958 54.840 0.050 0.000 0.832 137 L CB 0.347 42.435 42.059 0.048 0.000 1.124 137 L HN 0.336 nan 8.230 nan 0.000 0.454 138 N N 2.127 120.710 118.700 -0.195 0.000 2.158 138 N HA -0.370 4.815 4.740 0.741 0.000 0.156 138 N C 1.166 176.013 175.510 -1.104 0.000 0.401 138 N CA 2.808 55.491 53.050 -0.612 0.000 1.448 138 N CB -0.747 37.376 38.487 -0.607 0.000 1.330 138 N HN 0.799 nan 8.380 nan 0.000 0.408 139 I N -2.222 117.640 120.570 -1.180 0.000 2.830 139 I HA 0.013 4.627 4.170 0.741 0.000 0.263 139 I C 1.411 177.104 176.117 -0.707 0.000 1.230 139 I CA 1.017 61.699 61.300 -1.030 0.000 1.480 139 I CB -0.496 36.912 38.000 -0.987 0.000 1.095 139 I HN 0.353 nan 8.210 nan 0.000 0.455 140 W N 2.541 123.714 121.300 -0.212 0.000 3.433 140 W HA 0.537 5.639 4.660 0.736 0.000 0.376 140 W C 0.807 177.281 176.519 -0.075 0.000 1.160 140 W CA -0.083 57.195 57.345 -0.112 0.000 1.832 140 W CB -0.547 28.853 29.460 -0.100 0.000 1.011 140 W HN 0.103 nan 8.180 nan 0.000 0.766 141 S N 0.000 115.717 115.700 0.028 0.000 2.498 141 S HA 0.000 4.915 4.470 0.741 0.000 0.327 141 S CA 0.000 58.242 58.200 0.071 0.000 1.107 141 S CB 0.000 63.251 63.200 0.084 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517