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 3bdc_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTVKLM YKGQPMTFRL LLVDTPEXXX XXXFNEKYGP DATA SEQUENCE EASAFTKKMV ENAKKIEVEF DKGQRTDKYG RGLAYIYADG 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 0.000 176.988 176.870 0.197 0.000 1.165 7 L CA 0.000 54.931 54.840 0.152 0.000 0.813 7 L CB 0.000 42.130 42.059 0.119 0.000 0.961 8 H N -0.059 119.074 119.070 0.105 0.000 2.768 8 H HA 0.551 5.385 4.556 0.464 0.000 0.371 8 H C -1.662 173.707 175.328 0.068 0.000 1.151 8 H CA -1.010 55.080 56.048 0.069 0.000 1.165 8 H CB 2.297 32.099 29.762 0.068 0.000 1.722 8 H HN 0.460 nan 8.280 nan 0.000 0.543 9 K N 2.082 122.483 120.400 0.001 0.000 2.234 9 K HA 0.257 4.854 4.320 0.461 0.000 0.282 9 K C -0.317 176.298 176.600 0.024 0.000 1.039 9 K CA -0.308 55.931 56.287 -0.080 0.000 0.928 9 K CB 1.295 33.684 32.500 -0.185 0.000 1.039 9 K HN 0.595 nan 8.250 nan 0.000 0.470 10 E N 3.223 123.432 120.200 0.016 0.000 2.277 10 E HA 0.331 4.957 4.350 0.461 0.000 0.266 10 E C -2.472 174.196 176.600 0.113 0.000 0.901 10 E CA -2.287 54.196 56.400 0.138 0.000 0.782 10 E CB 1.836 31.710 29.700 0.290 0.000 1.228 10 E HN 0.345 nan 8.360 nan 0.000 0.424 11 P HA 0.323 nan 4.420 nan 0.000 0.276 11 P C -1.300 176.086 177.300 0.143 0.000 1.244 11 P CA -0.213 62.945 63.100 0.098 0.000 0.801 11 P CB 1.174 32.920 31.700 0.076 0.000 1.006 12 A N 1.007 123.878 122.820 0.085 0.000 2.586 12 A HA 0.753 5.350 4.320 0.461 0.000 0.290 12 A C -0.896 176.720 177.584 0.053 0.000 1.086 12 A CA -0.464 51.633 52.037 0.099 0.000 0.665 12 A CB 1.043 20.074 19.000 0.053 0.000 1.279 12 A HN 0.601 nan 8.150 nan 0.000 0.423 13 T N -1.022 113.570 114.554 0.064 0.000 2.893 13 T HA 0.604 5.231 4.350 0.461 0.000 0.291 13 T C -0.559 174.169 174.700 0.047 0.000 1.028 13 T CA -0.604 61.523 62.100 0.045 0.000 0.995 13 T CB 1.246 70.140 68.868 0.044 0.000 1.051 13 T HN 1.392 nan 8.240 nan 0.000 0.470 14 L N 2.768 124.010 121.223 0.031 0.000 2.455 14 L HA 0.396 5.013 4.340 0.461 0.000 0.272 14 L C 0.512 177.407 176.870 0.042 0.000 1.174 14 L CA 0.040 54.900 54.840 0.033 0.000 0.869 14 L CB -0.314 41.756 42.059 0.018 0.000 1.130 14 L HN 0.845 nan 8.230 nan 0.000 0.474 15 I N 2.438 123.040 120.570 0.054 0.000 2.681 15 I HA 0.182 4.629 4.170 0.461 0.000 0.247 15 I C 0.211 176.349 176.117 0.035 0.000 1.091 15 I CA 0.084 61.412 61.300 0.047 0.000 1.442 15 I CB 0.122 38.158 38.000 0.060 0.000 1.219 15 I HN 0.560 nan 8.210 nan 0.000 0.451 16 K N 0.594 121.017 120.400 0.039 0.000 2.557 16 K HA 0.569 5.166 4.320 0.461 0.000 0.257 16 K C -1.109 175.509 176.600 0.030 0.000 0.933 16 K CA -0.436 55.867 56.287 0.027 0.000 0.820 16 K CB 1.812 34.324 32.500 0.020 0.000 1.330 16 K HN 0.123 nan 8.250 nan 0.000 0.432 17 A N 4.255 127.088 122.820 0.023 0.000 2.498 17 A HA 0.301 4.898 4.320 0.461 0.000 0.239 17 A C 0.363 177.960 177.584 0.022 0.000 1.068 17 A CA 0.253 52.306 52.037 0.027 0.000 0.766 17 A CB -0.183 18.831 19.000 0.024 0.000 1.003 17 A HN 0.785 nan 8.150 nan 0.000 0.497 18 I N 0.012 120.600 120.570 0.029 0.000 3.818 18 I HA 0.209 4.656 4.170 0.461 0.000 0.242 18 I C 0.531 176.663 176.117 0.024 0.000 1.111 18 I CA 0.417 61.726 61.300 0.015 0.000 1.576 18 I CB 0.101 38.110 38.000 0.014 0.000 1.572 18 I HN 0.851 nan 8.210 nan 0.000 0.450 19 D N -0.468 119.961 120.400 0.049 0.000 3.009 19 D HA 0.159 5.076 4.640 0.461 0.000 0.318 19 D C 1.014 177.371 176.300 0.094 0.000 1.273 19 D CA 0.131 54.181 54.000 0.084 0.000 1.001 19 D CB 0.266 41.119 40.800 0.088 0.000 1.411 19 D HN 0.070 nan 8.370 nan 0.000 0.577 20 G N -0.600 108.263 108.800 0.105 0.000 2.469 20 G HA2 -0.168 4.069 3.960 0.461 0.000 0.220 20 G HA3 -0.168 4.069 3.960 0.461 0.000 0.220 20 G C 0.647 175.595 174.900 0.081 0.000 1.136 20 G CA 1.738 46.897 45.100 0.099 0.000 0.759 20 G HN 0.722 nan 8.290 nan 0.000 0.562 21 D N -1.124 119.314 120.400 0.064 0.000 2.563 21 D HA 0.142 5.059 4.640 0.461 0.000 0.237 21 D C 0.458 176.785 176.300 0.046 0.000 1.282 21 D CA 0.179 54.210 54.000 0.052 0.000 0.816 21 D CB -0.286 40.542 40.800 0.046 0.000 1.066 21 D HN 0.256 nan 8.370 nan 0.000 0.501 22 T N -2.354 112.230 114.554 0.050 0.000 2.916 22 T HA 0.688 5.314 4.350 0.461 0.000 0.298 22 T C -0.937 173.802 174.700 0.065 0.000 1.031 22 T CA -0.939 61.194 62.100 0.054 0.000 0.993 22 T CB 2.172 71.055 68.868 0.025 0.000 1.045 22 T HN 0.061 nan 8.240 nan 0.000 0.454 23 V N 1.218 121.189 119.914 0.096 0.000 3.012 23 V HA 0.807 5.204 4.120 0.461 0.000 0.307 23 V C -1.693 174.487 176.094 0.143 0.000 1.166 23 V CA -0.975 61.381 62.300 0.094 0.000 0.974 23 V CB 2.481 34.347 31.823 0.072 0.000 1.040 23 V HN 1.118 nan 8.190 nan 0.000 0.428 24 K N 5.152 125.619 120.400 0.112 0.000 2.263 24 K HA 0.739 5.336 4.320 0.461 0.000 0.272 24 K C -1.379 175.314 176.600 0.156 0.000 1.033 24 K CA -0.156 56.209 56.287 0.131 0.000 0.884 24 K CB 0.778 33.322 32.500 0.073 0.000 1.107 24 K HN 0.672 nan 8.250 nan 0.000 0.460 25 L N 3.587 124.966 121.223 0.260 0.000 2.341 25 L HA 0.548 5.164 4.340 0.461 0.000 0.267 25 L C -0.062 176.962 176.870 0.258 0.000 1.009 25 L CA -1.151 53.826 54.840 0.227 0.000 0.819 25 L CB 1.964 44.133 42.059 0.184 0.000 1.323 25 L HN 0.513 nan 8.230 nan 0.000 0.425 26 M N 2.420 122.134 119.600 0.190 0.000 2.105 26 M HA 0.280 5.036 4.480 0.461 0.000 0.350 26 M C -1.714 174.749 176.300 0.272 0.000 1.308 26 M CA -0.299 55.117 55.300 0.194 0.000 1.108 26 M CB 0.551 33.220 32.600 0.114 0.000 1.622 26 M HN 0.487 nan 8.290 nan 0.000 0.468 27 Y N 4.697 125.113 120.300 0.193 0.000 2.391 27 Y HA 0.304 5.134 4.550 0.467 0.000 0.341 27 Y C -0.127 175.875 175.900 0.170 0.000 0.965 27 Y CA -0.931 57.297 58.100 0.213 0.000 1.067 27 Y CB 1.099 39.801 38.460 0.402 0.000 1.199 27 Y HN 0.799 nan 8.280 nan 0.000 0.450 28 K N 4.697 124.798 120.400 -0.499 0.000 3.003 28 K HA -0.248 4.349 4.320 0.461 0.000 0.257 28 K C 0.903 177.417 176.600 -0.143 0.000 0.958 28 K CA 1.142 57.196 56.287 -0.388 0.000 0.707 28 K CB -1.637 30.523 32.500 -0.566 0.000 1.279 28 K HN 1.402 nan 8.250 nan 0.000 0.479 29 G N -0.806 107.964 108.800 -0.050 0.000 2.179 29 G HA2 -0.297 3.940 3.960 0.461 0.000 0.260 29 G HA3 -0.297 3.940 3.960 0.461 0.000 0.260 29 G C -0.271 174.642 174.900 0.023 0.000 0.977 29 G CA 0.418 45.515 45.100 -0.004 0.000 0.641 29 G HN 0.279 nan 8.290 nan 0.000 0.533 30 Q N 0.563 120.392 119.800 0.049 0.000 2.333 30 Q HA 0.469 5.085 4.340 0.461 0.000 0.267 30 Q C -2.526 173.543 176.000 0.116 0.000 1.012 30 Q CA -2.150 53.695 55.803 0.070 0.000 0.824 30 Q CB 2.498 31.274 28.738 0.064 0.000 1.290 30 Q HN 0.291 nan 8.270 nan 0.000 0.449 31 P HA 0.167 nan 4.420 nan 0.000 0.268 31 P C -0.685 176.666 177.300 0.085 0.000 1.204 31 P CA 0.013 63.170 63.100 0.095 0.000 0.768 31 P CB 0.765 32.500 31.700 0.059 0.000 0.842 32 M N 1.492 121.149 119.600 0.095 0.000 2.365 32 M HA 0.222 4.979 4.480 0.461 0.000 0.288 32 M C -1.133 175.140 176.300 -0.044 0.000 1.152 32 M CA -0.253 55.032 55.300 -0.026 0.000 0.948 32 M CB 2.195 34.737 32.600 -0.096 0.000 1.729 32 M HN 0.081 nan 8.290 nan 0.000 0.487 33 T N 4.114 118.599 114.554 -0.116 0.000 2.832 33 T HA 0.471 5.098 4.350 0.461 0.000 0.296 33 T C -1.010 173.547 174.700 -0.238 0.000 0.968 33 T CA 0.269 62.328 62.100 -0.069 0.000 1.107 33 T CB 0.003 68.843 68.868 -0.048 0.000 0.916 33 T HN 0.331 nan 8.240 nan 0.000 0.517 34 F N 2.416 122.361 119.950 -0.008 0.000 2.436 34 F HA 0.576 5.388 4.527 0.475 0.000 0.340 34 F C 0.556 176.333 175.800 -0.038 0.000 1.113 34 F CA -1.081 56.898 58.000 -0.035 0.000 1.022 34 F CB 1.398 40.352 39.000 -0.076 0.000 1.128 34 F HN 0.251 nan 8.300 nan 0.000 0.466 35 R N 3.076 123.644 120.500 0.112 0.000 2.338 35 R HA 0.543 5.160 4.340 0.461 0.000 0.317 35 R C -1.606 174.721 176.300 0.045 0.000 0.968 35 R CA -0.690 55.441 56.100 0.052 0.000 0.849 35 R CB 0.591 30.894 30.300 0.004 0.000 1.128 35 R HN 0.543 nan 8.270 nan 0.000 0.448 36 L N 5.299 126.538 121.223 0.026 0.000 2.410 36 L HA 0.259 4.876 4.340 0.461 0.000 0.273 36 L C 0.026 176.881 176.870 -0.025 0.000 1.144 36 L CA 0.284 55.120 54.840 -0.006 0.000 0.863 36 L CB 0.499 42.567 42.059 0.015 0.000 1.140 36 L HN 0.614 nan 8.230 nan 0.000 0.463 37 L N 5.517 126.665 121.223 -0.125 0.000 2.485 37 L HA 0.037 4.654 4.340 0.461 0.000 0.275 37 L C 0.939 177.824 176.870 0.026 0.000 1.207 37 L CA -0.068 54.690 54.840 -0.137 0.000 0.855 37 L CB 0.161 41.900 42.059 -0.533 0.000 1.114 37 L HN 0.591 nan 8.230 nan 0.000 0.485 38 L N 1.748 123.033 121.223 0.104 0.000 4.759 38 L HA -0.193 4.424 4.340 0.461 0.000 0.419 38 L C -0.293 176.664 176.870 0.145 0.000 1.093 38 L CA 0.287 55.220 54.840 0.155 0.000 1.037 38 L CB -1.982 40.210 42.059 0.221 0.000 2.095 38 L HN 0.563 nan 8.230 nan 0.000 0.739 39 V N -4.624 115.378 119.914 0.146 0.000 3.130 39 V HA 0.955 5.352 4.120 0.461 0.000 0.310 39 V C -0.968 175.227 176.094 0.168 0.000 1.158 39 V CA -0.587 61.789 62.300 0.127 0.000 1.029 39 V CB 2.815 34.689 31.823 0.084 0.000 1.057 39 V HN 0.118 nan 8.190 nan 0.000 0.436 40 D N 1.253 121.731 120.400 0.129 0.000 2.763 40 D HA 0.588 5.505 4.640 0.461 0.000 0.235 40 D C -0.311 176.023 176.300 0.058 0.000 1.334 40 D CA 0.180 54.266 54.000 0.142 0.000 0.950 40 D CB 2.054 42.975 40.800 0.201 0.000 1.433 40 D HN 1.144 nan 8.370 nan 0.000 0.580 41 T N 1.422 116.005 114.554 0.048 0.000 2.909 41 T HA 0.687 5.313 4.350 0.461 0.000 0.286 41 T C -2.337 172.377 174.700 0.023 0.000 1.002 41 T CA -1.793 60.316 62.100 0.016 0.000 1.074 41 T CB 1.282 70.166 68.868 0.027 0.000 0.984 41 T HN 0.098 nan 8.240 nan 0.000 0.495 42 P HA 0.119 nan 4.420 nan 0.000 0.266 42 P C 0.403 177.721 177.300 0.031 0.000 1.193 42 P CA -0.147 62.959 63.100 0.010 0.000 0.770 42 P CB 0.417 32.119 31.700 0.004 0.000 0.836 51 N N 1.635 120.417 118.700 0.137 0.000 2.515 51 N HA -0.038 4.979 4.740 0.461 0.000 0.185 51 N C -0.083 175.399 175.510 -0.047 0.000 1.109 51 N CA 0.627 53.705 53.050 0.046 0.000 0.903 51 N CB -0.244 38.293 38.487 0.084 0.000 0.969 51 N HN 0.542 nan 8.380 nan 0.000 0.450 52 E N 0.400 120.562 120.200 -0.062 0.000 2.254 52 E HA 0.216 4.843 4.350 0.461 0.000 0.261 52 E C -0.605 175.914 176.600 -0.135 0.000 1.051 52 E CA -0.918 55.437 56.400 -0.075 0.000 0.902 52 E CB 1.489 31.168 29.700 -0.035 0.000 1.168 52 E HN 0.029 nan 8.360 nan 0.000 0.423 53 K N 0.720 121.039 120.400 -0.134 0.000 2.401 53 K HA -0.030 4.567 4.320 0.461 0.000 0.278 53 K C -0.757 175.737 176.600 -0.176 0.000 1.018 53 K CA 0.218 56.356 56.287 -0.249 0.000 0.981 53 K CB 0.122 32.477 32.500 -0.241 0.000 0.933 53 K HN 0.575 nan 8.250 nan 0.000 0.477 54 Y N 0.172 120.386 120.300 -0.143 0.000 4.897 54 Y HA -0.307 4.521 4.550 0.463 0.000 0.263 54 Y C 1.392 177.209 175.900 -0.137 0.000 0.945 54 Y CA 1.070 59.087 58.100 -0.139 0.000 1.858 54 Y CB -2.071 36.300 38.460 -0.149 0.000 1.296 54 Y HN 0.921 nan 8.280 nan 0.000 0.490 55 G N 0.062 108.816 108.800 -0.076 0.000 2.459 55 G HA2 -0.194 4.043 3.960 0.461 0.000 0.217 55 G HA3 -0.194 4.043 3.960 0.461 0.000 0.217 55 G C -0.511 174.298 174.900 -0.153 0.000 1.183 55 G CA 1.651 46.693 45.100 -0.096 0.000 0.776 55 G HN 0.402 nan 8.290 nan 0.000 0.552 56 P HA -0.029 nan 4.420 nan 0.000 0.216 56 P C 1.476 178.751 177.300 -0.042 0.000 1.150 56 P CA 1.321 64.215 63.100 -0.344 0.000 0.837 56 P CB 0.068 31.499 31.700 -0.449 0.000 0.786 57 E N -0.566 119.623 120.200 -0.019 0.000 2.072 57 E HA -0.098 4.529 4.350 0.461 0.000 0.191 57 E C 2.122 178.795 176.600 0.121 0.000 0.985 57 E CA 1.402 57.848 56.400 0.076 0.000 0.801 57 E CB -1.059 28.717 29.700 0.126 0.000 0.750 57 E HN 0.118 nan 8.360 nan 0.000 0.452 58 A N 0.323 123.195 122.820 0.087 0.000 1.873 58 A HA -0.169 4.428 4.320 0.461 0.000 0.215 58 A C 2.325 180.005 177.584 0.160 0.000 1.186 58 A CA 1.746 53.837 52.037 0.090 0.000 0.616 58 A CB -0.678 18.346 19.000 0.040 0.000 0.823 58 A HN 0.199 nan 8.150 nan 0.000 0.442 59 S N 0.158 115.952 115.700 0.156 0.000 2.359 59 S HA -0.130 4.617 4.470 0.461 0.000 0.224 59 S C 2.309 177.010 174.600 0.168 0.000 1.035 59 S CA 1.400 59.708 58.200 0.180 0.000 1.018 59 S CB -0.563 62.796 63.200 0.266 0.000 0.876 59 S HN 0.816 nan 8.310 nan 0.000 0.448 60 A N 0.755 123.676 122.820 0.167 0.000 1.933 60 A HA -0.068 4.529 4.320 0.461 0.000 0.218 60 A C 1.908 179.576 177.584 0.140 0.000 1.175 60 A CA 1.408 53.526 52.037 0.136 0.000 0.628 60 A CB -0.829 18.244 19.000 0.121 0.000 0.814 60 A HN 0.502 nan 8.150 nan 0.000 0.444 61 F N 1.085 121.057 119.950 0.037 0.000 2.075 61 F HA -0.160 4.638 4.527 0.451 0.000 0.297 61 F C 2.570 178.382 175.800 0.020 0.000 1.113 61 F CA 2.395 60.410 58.000 0.026 0.000 1.218 61 F CB -0.517 38.497 39.000 0.023 0.000 0.984 61 F HN 0.203 nan 8.300 nan 0.000 0.472 62 T N 0.756 115.488 114.554 0.297 0.000 2.746 62 T HA -0.239 4.388 4.350 0.461 0.000 0.267 62 T C 1.996 176.716 174.700 0.034 0.000 1.039 62 T CA 1.636 63.830 62.100 0.156 0.000 1.142 62 T CB -0.379 68.590 68.868 0.168 0.000 0.866 62 T HN 0.241 nan 8.240 nan 0.000 0.444 63 K N 1.153 121.581 120.400 0.047 0.000 2.020 63 K HA -0.219 4.377 4.320 0.461 0.000 0.212 63 K C 2.363 178.947 176.600 -0.026 0.000 1.050 63 K CA 1.714 58.012 56.287 0.018 0.000 0.929 63 K CB -0.158 32.364 32.500 0.037 0.000 0.714 63 K HN 0.175 nan 8.250 nan 0.000 0.443 64 K N 0.366 120.729 120.400 -0.061 0.000 2.009 64 K HA -0.158 4.439 4.320 0.461 0.000 0.210 64 K C 2.304 178.823 176.600 -0.134 0.000 1.049 64 K CA 1.976 58.201 56.287 -0.103 0.000 0.929 64 K CB -0.131 32.278 32.500 -0.152 0.000 0.714 64 K HN 0.183 nan 8.250 nan 0.000 0.440 65 M N 0.374 119.851 119.600 -0.205 0.000 2.080 65 M HA -0.195 4.562 4.480 0.461 0.000 0.260 65 M C 2.032 178.277 176.300 -0.091 0.000 1.068 65 M CA 1.976 57.165 55.300 -0.186 0.000 1.109 65 M CB -0.018 32.435 32.600 -0.245 0.000 1.342 65 M HN 0.195 nan 8.290 nan 0.000 0.405 66 V N -3.125 116.754 119.914 -0.058 0.000 2.591 66 V HA -0.129 4.268 4.120 0.461 0.000 0.249 66 V C 1.634 177.713 176.094 -0.024 0.000 1.053 66 V CA 1.698 63.980 62.300 -0.031 0.000 1.068 66 V CB -1.027 30.788 31.823 -0.014 0.000 0.689 66 V HN 0.480 nan 8.190 nan 0.000 0.462 67 E N 1.109 121.293 120.200 -0.027 0.000 2.107 67 E HA -0.118 4.509 4.350 0.461 0.000 0.191 67 E C 1.894 178.480 176.600 -0.023 0.000 0.982 67 E CA 1.288 57.677 56.400 -0.019 0.000 0.809 67 E CB -0.138 29.552 29.700 -0.015 0.000 0.756 67 E HN 0.609 nan 8.360 nan 0.000 0.459 68 N N 0.606 119.284 118.700 -0.037 0.000 2.512 68 N HA -0.011 5.006 4.740 0.461 0.000 0.183 68 N C -0.096 175.397 175.510 -0.029 0.000 1.073 68 N CA 0.399 53.428 53.050 -0.036 0.000 0.911 68 N CB 0.006 38.462 38.487 -0.051 0.000 0.964 68 N HN 0.030 nan 8.380 nan 0.000 0.447 69 A N 1.246 124.050 122.820 -0.027 0.000 2.450 69 A HA 0.128 4.725 4.320 0.461 0.000 0.255 69 A C 1.339 178.918 177.584 -0.008 0.000 1.096 69 A CA -0.404 51.623 52.037 -0.017 0.000 0.778 69 A CB 0.365 19.357 19.000 -0.013 0.000 1.031 69 A HN 0.370 nan 8.150 nan 0.000 0.494 70 K N 1.610 122.007 120.400 -0.005 0.000 2.296 70 K HA 0.033 4.630 4.320 0.461 0.000 0.200 70 K C 0.520 177.121 176.600 0.003 0.000 1.048 70 K CA 1.246 57.533 56.287 -0.001 0.000 0.966 70 K CB 0.075 32.575 32.500 -0.001 0.000 0.754 70 K HN 0.464 nan 8.250 nan 0.000 0.466 71 K N 1.075 121.478 120.400 0.004 0.000 2.507 71 K HA 0.257 4.854 4.320 0.461 0.000 0.252 71 K C -1.417 175.190 176.600 0.012 0.000 0.943 71 K CA -0.841 55.451 56.287 0.008 0.000 0.808 71 K CB 1.246 33.750 32.500 0.007 0.000 1.142 71 K HN -0.047 nan 8.250 nan 0.000 0.426 72 I N 3.328 123.903 120.570 0.008 0.000 2.412 72 I HA 0.377 4.824 4.170 0.461 0.000 0.296 72 I C -0.211 175.904 176.117 -0.002 0.000 0.987 72 I CA -0.528 60.773 61.300 0.001 0.000 1.180 72 I CB 1.584 39.571 38.000 -0.021 0.000 1.340 72 I HN 0.756 nan 8.210 nan 0.000 0.455 73 E N 3.911 124.116 120.200 0.008 0.000 2.317 73 E HA 0.582 5.209 4.350 0.461 0.000 0.270 73 E C -1.397 175.171 176.600 -0.053 0.000 0.885 73 E CA -0.745 55.648 56.400 -0.012 0.000 0.760 73 E CB 3.259 32.948 29.700 -0.019 0.000 1.227 73 E HN 0.206 nan 8.360 nan 0.000 0.434 74 V N 1.996 121.804 119.914 -0.177 0.000 2.459 74 V HA 0.276 4.673 4.120 0.461 0.000 0.295 74 V C -0.461 175.448 176.094 -0.308 0.000 1.029 74 V CA -0.443 61.607 62.300 -0.416 0.000 0.874 74 V CB 1.618 32.971 31.823 -0.784 0.000 0.985 74 V HN 0.658 nan 8.190 nan 0.000 0.438 75 E N 4.454 124.524 120.200 -0.215 0.000 2.235 75 E HA 0.433 5.060 4.350 0.461 0.000 0.252 75 E C -1.215 175.347 176.600 -0.063 0.000 0.886 75 E CA -0.510 55.866 56.400 -0.039 0.000 0.767 75 E CB 0.855 30.741 29.700 0.312 0.000 1.205 75 E HN 0.504 nan 8.360 nan 0.000 0.421 76 F N 2.007 121.956 119.950 -0.001 0.000 2.444 76 F HA 0.143 4.955 4.527 0.475 0.000 0.331 76 F C 1.388 177.247 175.800 0.098 0.000 1.167 76 F CA 0.047 58.055 58.000 0.012 0.000 1.262 76 F CB 0.564 39.552 39.000 -0.020 0.000 1.196 76 F HN 0.473 nan 8.300 nan 0.000 0.583 77 D N 0.387 120.962 120.400 0.291 0.000 2.530 77 D HA 0.209 5.126 4.640 0.461 0.000 0.282 77 D C 0.695 177.103 176.300 0.179 0.000 1.204 77 D CA -0.239 53.911 54.000 0.250 0.000 1.093 77 D CB 1.017 41.947 40.800 0.217 0.000 1.154 77 D HN 0.366 nan 8.370 nan 0.000 0.593 78 K N -0.799 119.679 120.400 0.131 0.000 2.361 78 K HA 0.213 4.810 4.320 0.461 0.000 0.196 78 K C 1.000 177.640 176.600 0.067 0.000 1.039 78 K CA 0.093 56.436 56.287 0.094 0.000 1.001 78 K CB 0.414 32.960 32.500 0.077 0.000 0.795 78 K HN 0.302 nan 8.250 nan 0.000 0.495 79 G N 0.813 109.653 108.800 0.068 0.000 2.773 79 G HA2 0.040 4.277 3.960 0.461 0.000 0.186 79 G HA3 0.040 4.277 3.960 0.461 0.000 0.186 79 G C -0.913 173.998 174.900 0.018 0.000 1.411 79 G CA -0.515 44.608 45.100 0.039 0.000 1.054 79 G HN 0.258 nan 8.290 nan 0.000 0.579 80 Q N -0.378 119.421 119.800 -0.003 0.000 2.330 80 Q HA 0.259 4.876 4.340 0.461 0.000 0.279 80 Q C 0.506 176.504 176.000 -0.003 0.000 1.024 80 Q CA 0.094 55.881 55.803 -0.028 0.000 0.900 80 Q CB 0.986 29.690 28.738 -0.056 0.000 1.221 80 Q HN 0.497 nan 8.270 nan 0.000 0.396 81 R N 1.649 122.124 120.500 -0.042 0.000 2.290 81 R HA 0.142 4.758 4.340 0.461 0.000 0.197 81 R C -0.190 176.144 176.300 0.056 0.000 0.913 81 R CA 0.428 56.526 56.100 -0.003 0.000 1.040 81 R CB 0.712 30.772 30.300 -0.400 0.000 0.992 81 R HN 0.619 nan 8.270 nan 0.000 0.500 82 T N 1.270 115.812 114.554 -0.020 0.000 2.886 82 T HA 0.145 4.772 4.350 0.461 0.000 0.292 82 T C -0.759 173.905 174.700 -0.060 0.000 1.012 82 T CA -1.044 61.032 62.100 -0.040 0.000 0.982 82 T CB 2.162 70.994 68.868 -0.060 0.000 1.018 82 T HN 0.125 nan 8.240 nan 0.000 0.451 83 D N 1.147 121.511 120.400 -0.061 0.000 2.478 83 D HA 0.184 5.101 4.640 0.461 0.000 0.269 83 D C 1.286 177.499 176.300 -0.144 0.000 1.232 83 D CA -0.869 53.073 54.000 -0.096 0.000 1.059 83 D CB 0.677 41.442 40.800 -0.057 0.000 1.104 83 D HN 0.558 nan 8.370 nan 0.000 0.566 84 K N -0.844 119.402 120.400 -0.257 0.000 2.360 84 K HA -0.164 4.433 4.320 0.461 0.000 0.201 84 K C 1.078 177.434 176.600 -0.407 0.000 1.046 84 K CA 1.026 57.095 56.287 -0.362 0.000 0.945 84 K CB -0.551 31.656 32.500 -0.487 0.000 0.750 84 K HN 0.470 nan 8.250 nan 0.000 0.464 85 Y N 0.604 120.867 120.300 -0.062 0.000 2.466 85 Y HA 0.198 5.024 4.550 0.459 0.000 0.272 85 Y C 1.479 177.342 175.900 -0.062 0.000 1.169 85 Y CA 0.153 58.220 58.100 -0.056 0.000 1.285 85 Y CB 0.756 39.183 38.460 -0.055 0.000 1.078 85 Y HN 0.379 nan 8.280 nan 0.000 0.523 86 G N 0.806 109.618 108.800 0.019 0.000 2.179 86 G HA2 -0.290 3.947 3.960 0.461 0.000 0.260 86 G HA3 -0.290 3.947 3.960 0.461 0.000 0.260 86 G C 0.268 175.137 174.900 -0.051 0.000 0.977 86 G CA -0.388 44.701 45.100 -0.018 0.000 0.641 86 G HN 0.328 nan 8.290 nan 0.000 0.533 87 R N 0.603 121.084 120.500 -0.033 0.000 2.490 87 R HA 0.484 5.101 4.340 0.461 0.000 0.280 87 R C 1.094 177.296 176.300 -0.164 0.000 1.077 87 R CA 0.142 56.178 56.100 -0.106 0.000 1.065 87 R CB 0.735 31.011 30.300 -0.039 0.000 1.003 87 R HN 0.280 nan 8.270 nan 0.000 0.470 88 G N 2.546 111.109 108.800 -0.396 0.000 2.442 88 G HA2 0.300 4.537 3.960 0.461 0.000 0.249 88 G HA3 0.300 4.537 3.960 0.461 0.000 0.249 88 G C -0.346 174.564 174.900 0.016 0.000 1.263 88 G CA -0.608 44.299 45.100 -0.322 0.000 0.846 88 G HN 0.362 nan 8.290 nan 0.000 0.555 89 L N 1.768 123.098 121.223 0.177 0.000 2.294 89 L HA 0.679 5.296 4.340 0.461 0.000 0.283 89 L C 0.357 177.267 176.870 0.067 0.000 1.015 89 L CA -0.436 54.471 54.840 0.112 0.000 0.831 89 L CB 1.301 43.397 42.059 0.061 0.000 1.217 89 L HN 0.710 nan 8.230 nan 0.000 0.420 90 A N 2.543 125.302 122.820 -0.102 0.000 2.602 90 A HA 0.743 5.339 4.320 0.461 0.000 0.290 90 A C -1.896 175.443 177.584 -0.409 0.000 1.114 90 A CA -0.535 51.294 52.037 -0.347 0.000 0.683 90 A CB 1.051 19.677 19.000 -0.623 0.000 1.281 90 A HN 0.428 nan 8.150 nan 0.000 0.416 91 Y N 0.751 120.997 120.300 -0.090 0.000 2.313 91 Y HA 0.532 5.421 4.550 0.565 0.000 0.332 91 Y C 0.320 176.096 175.900 -0.207 0.000 1.071 91 Y CA -0.559 57.474 58.100 -0.112 0.000 1.169 91 Y CB 0.824 39.296 38.460 0.021 0.000 1.192 91 Y HN 0.315 nan 8.280 nan 0.000 0.487 92 I N 4.369 124.841 120.570 -0.163 0.000 2.404 92 I HA 0.285 4.732 4.170 0.461 0.000 0.293 92 I C -0.711 175.255 176.117 -0.251 0.000 0.992 92 I CA -1.632 59.561 61.300 -0.179 0.000 1.149 92 I CB 0.794 38.682 38.000 -0.187 0.000 1.315 92 I HN 0.568 nan 8.210 nan 0.000 0.446 93 Y N 3.290 123.540 120.300 -0.083 0.000 2.485 93 Y HA 0.696 5.086 4.550 -0.267 0.000 0.345 93 Y C 0.228 176.095 175.900 -0.055 0.000 0.998 93 Y CA -0.993 57.074 58.100 -0.054 0.000 1.059 93 Y CB 2.232 40.661 38.460 -0.052 0.000 1.234 93 Y HN 0.620 nan 8.280 nan 0.000 0.461 94 A N 2.147 125.030 122.820 0.105 0.000 2.410 94 A HA 0.517 5.113 4.320 0.461 0.000 0.289 94 A C -0.822 176.788 177.584 0.044 0.000 1.200 94 A CA -0.729 51.331 52.037 0.040 0.000 0.751 94 A CB 0.101 19.096 19.000 -0.008 0.000 1.161 94 A HN 0.893 nan 8.150 nan 0.000 0.459 95 D N 1.915 122.338 120.400 0.038 0.000 2.708 95 D HA -0.209 4.707 4.640 0.461 0.000 0.236 95 D C 1.255 177.581 176.300 0.043 0.000 1.146 95 D CA 2.742 56.758 54.000 0.027 0.000 0.662 95 D CB -1.192 39.614 40.800 0.009 0.000 1.059 95 D HN 1.942 nan 8.370 nan 0.000 0.428 96 G N -0.865 107.981 108.800 0.078 0.000 2.225 96 G HA2 -0.355 3.882 3.960 0.461 0.000 0.254 96 G HA3 -0.355 3.882 3.960 0.461 0.000 0.254 96 G C 0.308 175.329 174.900 0.202 0.000 0.988 96 G CA 0.570 45.723 45.100 0.089 0.000 0.625 96 G HN 0.467 nan 8.290 nan 0.000 0.527 97 K N 0.632 121.127 120.400 0.159 0.000 2.183 97 K HA 0.527 5.124 4.320 0.461 0.000 0.274 97 K C 0.249 176.869 176.600 0.034 0.000 1.009 97 K CA -0.650 55.701 56.287 0.106 0.000 0.888 97 K CB 1.474 33.998 32.500 0.041 0.000 1.078 97 K HN 0.222 nan 8.250 nan 0.000 0.459 98 M N 4.347 123.870 119.600 -0.128 0.000 2.184 98 M HA -0.015 4.742 4.480 0.461 0.000 0.351 98 M C 0.840 177.000 176.300 -0.234 0.000 1.395 98 M CA -0.066 54.916 55.300 -0.531 0.000 1.117 98 M CB 0.942 33.150 32.600 -0.654 0.000 1.708 98 M HN 0.490 nan 8.290 nan 0.000 0.468 99 V N 4.945 124.740 119.914 -0.200 0.000 2.343 99 V HA -0.305 4.091 4.120 0.461 0.000 0.247 99 V C 1.632 177.728 176.094 0.002 0.000 1.051 99 V CA 2.146 64.430 62.300 -0.027 0.000 1.036 99 V CB -1.017 30.795 31.823 -0.019 0.000 0.654 99 V HN 0.823 nan 8.190 nan 0.000 0.451 100 N N 0.499 119.165 118.700 -0.057 0.000 2.043 100 N HA -0.211 4.806 4.740 0.461 0.000 0.193 100 N C 1.874 177.384 175.510 -0.000 0.000 1.037 100 N CA 1.738 54.791 53.050 0.007 0.000 0.851 100 N CB -0.415 38.122 38.487 0.082 0.000 1.027 100 N HN 0.632 nan 8.380 nan 0.000 0.422 101 E N 0.385 120.555 120.200 -0.049 0.000 2.077 101 E HA -0.122 4.505 4.350 0.461 0.000 0.193 101 E C 1.838 178.433 176.600 -0.008 0.000 0.989 101 E CA 1.011 57.387 56.400 -0.041 0.000 0.800 101 E CB -0.102 29.543 29.700 -0.091 0.000 0.746 101 E HN 0.375 nan 8.360 nan 0.000 0.452 102 A N 1.090 123.928 122.820 0.029 0.000 1.908 102 A HA -0.185 4.412 4.320 0.461 0.000 0.218 102 A C 2.201 179.779 177.584 -0.010 0.000 1.181 102 A CA 1.318 53.428 52.037 0.122 0.000 0.627 102 A CB -0.723 18.459 19.000 0.303 0.000 0.818 102 A HN 0.301 nan 8.150 nan 0.000 0.445 103 L N -0.655 120.530 121.223 -0.064 0.000 2.017 103 L HA -0.180 4.436 4.340 0.461 0.000 0.208 103 L C 2.568 179.309 176.870 -0.214 0.000 1.073 103 L CA 1.263 55.916 54.840 -0.310 0.000 0.745 103 L CB -0.623 41.356 42.059 -0.133 0.000 0.894 103 L HN 0.252 nan 8.230 nan 0.000 0.432 104 V N -0.198 119.671 119.914 -0.076 0.000 2.287 104 V HA -0.315 4.082 4.120 0.461 0.000 0.248 104 V C 2.688 178.778 176.094 -0.007 0.000 1.053 104 V CA 2.028 64.323 62.300 -0.008 0.000 1.027 104 V CB -0.630 31.209 31.823 0.027 0.000 0.646 104 V HN 0.413 nan 8.190 nan 0.000 0.447 105 R N 0.418 120.899 120.500 -0.031 0.000 2.105 105 R HA -0.142 4.475 4.340 0.461 0.000 0.239 105 R C 2.070 178.350 176.300 -0.033 0.000 1.135 105 R CA 1.466 57.554 56.100 -0.019 0.000 0.967 105 R CB -0.500 29.797 30.300 -0.005 0.000 0.861 105 R HN 0.447 nan 8.270 nan 0.000 0.442 106 Q N -0.473 119.259 119.800 -0.113 0.000 2.444 106 Q HA 0.180 4.797 4.340 0.461 0.000 0.206 106 Q C 0.667 176.585 176.000 -0.137 0.000 0.948 106 Q CA 0.874 56.584 55.803 -0.155 0.000 0.946 106 Q CB 0.170 28.696 28.738 -0.354 0.000 1.027 106 Q HN 0.586 nan 8.270 nan 0.000 0.513 107 G N 1.082 109.850 108.800 -0.052 0.000 2.198 107 G HA2 -0.267 3.970 3.960 0.461 0.000 0.260 107 G HA3 -0.267 3.970 3.960 0.461 0.000 0.260 107 G C 0.534 175.263 174.900 -0.286 0.000 1.025 107 G CA 0.546 45.630 45.100 -0.027 0.000 0.769 107 G HN 0.434 nan 8.290 nan 0.000 0.507 108 L N -0.946 120.112 121.223 -0.276 0.000 2.616 108 L HA 0.598 5.215 4.340 0.461 0.000 0.229 108 L C 1.341 178.093 176.870 -0.197 0.000 1.110 108 L CA 0.732 55.401 54.840 -0.284 0.000 0.884 108 L CB 0.270 42.116 42.059 -0.355 0.000 1.115 108 L HN 0.535 nan 8.230 nan 0.000 0.481 109 A N -0.059 122.672 122.820 -0.148 0.000 2.498 109 A HA 0.648 5.244 4.320 0.461 0.000 0.298 109 A C -0.904 176.674 177.584 -0.010 0.000 1.075 109 A CA -0.608 51.388 52.037 -0.069 0.000 0.714 109 A CB 1.497 20.483 19.000 -0.024 0.000 1.299 109 A HN -0.025 nan 8.150 nan 0.000 0.407 110 K N 0.549 120.955 120.400 0.010 0.000 2.098 110 K HA 0.552 5.149 4.320 0.461 0.000 0.258 110 K C -0.597 176.062 176.600 0.098 0.000 0.973 110 K CA -0.678 55.674 56.287 0.108 0.000 0.898 110 K CB 1.838 34.375 32.500 0.062 0.000 1.057 110 K HN 0.444 nan 8.250 nan 0.000 0.447 111 V N 2.179 122.162 119.914 0.115 0.000 2.585 111 V HA 0.301 4.698 4.120 0.461 0.000 0.296 111 V C 0.113 176.229 176.094 0.036 0.000 1.035 111 V CA 0.385 62.731 62.300 0.076 0.000 1.084 111 V CB 0.558 32.418 31.823 0.061 0.000 0.953 111 V HN 0.951 nan 8.190 nan 0.000 0.483 112 A N 3.683 126.518 122.820 0.026 0.000 2.601 112 A HA 0.687 5.284 4.320 0.461 0.000 0.291 112 A C -0.743 176.823 177.584 -0.029 0.000 1.075 112 A CA -0.697 51.294 52.037 -0.077 0.000 0.671 112 A CB 0.516 19.469 19.000 -0.079 0.000 1.277 112 A HN 0.964 nan 8.150 nan 0.000 0.417 113 Y N -1.425 118.776 120.300 -0.165 0.000 3.389 113 Y HA -0.197 4.628 4.550 0.458 0.000 0.213 113 Y C 0.392 176.048 175.900 -0.407 0.000 1.272 113 Y CA 0.653 58.544 58.100 -0.349 0.000 1.444 113 Y CB -1.905 36.515 38.460 -0.068 0.000 1.445 113 Y HN 0.526 nan 8.280 nan 0.000 0.583 114 V N 1.093 120.850 119.914 -0.262 0.000 2.364 114 V HA 0.048 4.445 4.120 0.461 0.000 0.252 114 V C 0.221 176.210 176.094 -0.174 0.000 1.075 114 V CA -0.149 62.074 62.300 -0.127 0.000 1.033 114 V CB -0.729 31.066 31.823 -0.048 0.000 1.116 114 V HN 0.154 nan 8.190 nan 0.000 0.488 115 Y N 3.718 124.073 120.300 0.091 0.000 2.361 115 Y HA 0.284 5.109 4.550 0.458 0.000 0.332 115 Y C 1.526 177.461 175.900 0.058 0.000 1.101 115 Y CA -1.226 56.917 58.100 0.071 0.000 1.137 115 Y CB 1.402 39.906 38.460 0.073 0.000 1.207 115 Y HN 0.610 nan 8.280 nan 0.000 0.463 116 K N 0.586 121.112 120.400 0.210 0.000 2.066 116 K HA -0.282 4.315 4.320 0.461 0.000 0.221 116 K C 1.677 178.345 176.600 0.112 0.000 1.056 116 K CA 2.304 58.668 56.287 0.128 0.000 0.950 116 K CB -1.004 31.558 32.500 0.104 0.000 0.726 116 K HN 0.898 nan 8.250 nan 0.000 0.456 117 G N 0.018 108.886 108.800 0.113 0.000 2.650 117 G HA2 -0.078 4.159 3.960 0.461 0.000 0.214 117 G HA3 -0.078 4.159 3.960 0.461 0.000 0.214 117 G C 0.311 175.269 174.900 0.097 0.000 1.136 117 G CA 0.053 45.203 45.100 0.084 0.000 0.789 117 G HN 0.338 nan 8.290 nan 0.000 0.536 118 N N 0.848 119.626 118.700 0.130 0.000 2.765 118 N HA 0.117 5.134 4.740 0.461 0.000 0.277 118 N C -0.341 175.270 175.510 0.169 0.000 1.750 118 N CA -0.342 52.790 53.050 0.137 0.000 0.827 118 N CB 0.927 39.484 38.487 0.117 0.000 1.200 118 N HN 0.385 nan 8.380 nan 0.000 0.494 119 N N -1.661 117.132 118.700 0.157 0.000 2.305 119 N HA 0.062 5.079 4.740 0.461 0.000 0.248 119 N C 0.672 176.256 175.510 0.123 0.000 1.290 119 N CA -0.265 52.878 53.050 0.154 0.000 0.873 119 N CB -0.023 38.528 38.487 0.107 0.000 1.261 119 N HN -0.184 nan 8.380 nan 0.000 0.504 120 T N 0.016 114.628 114.554 0.097 0.000 2.665 120 T HA -0.147 4.479 4.350 0.461 0.000 0.268 120 T C 0.607 175.210 174.700 -0.162 0.000 1.035 120 T CA 1.452 63.495 62.100 -0.096 0.000 1.151 120 T CB -0.323 68.380 68.868 -0.275 0.000 0.862 120 T HN 0.439 nan 8.240 nan 0.000 0.438 121 H N 0.624 119.687 119.070 -0.012 0.000 2.519 121 H HA 0.288 5.213 4.556 0.614 0.000 0.289 121 H C 1.870 177.204 175.328 0.010 0.000 1.040 121 H CA -0.075 55.909 56.048 -0.107 0.000 1.165 121 H CB -0.099 29.425 29.762 -0.397 0.000 1.462 121 H HN 0.576 nan 8.280 nan 0.000 0.555 122 E N 0.982 121.268 120.200 0.144 0.000 2.049 122 E HA -0.216 4.411 4.350 0.461 0.000 0.198 122 E C 1.351 177.993 176.600 0.070 0.000 1.007 122 E CA 1.208 57.672 56.400 0.108 0.000 0.809 122 E CB 0.438 30.186 29.700 0.080 0.000 0.749 122 E HN 0.245 nan 8.360 nan 0.000 0.450 123 Q N 0.201 120.034 119.800 0.054 0.000 2.167 123 Q HA -0.116 4.501 4.340 0.461 0.000 0.202 123 Q C 2.251 178.266 176.000 0.025 0.000 0.970 123 Q CA 0.585 56.406 55.803 0.031 0.000 0.855 123 Q CB -0.389 28.362 28.738 0.022 0.000 0.911 123 Q HN 0.319 nan 8.270 nan 0.000 0.438 124 L N 0.335 121.582 121.223 0.039 0.000 2.012 124 L HA -0.162 4.455 4.340 0.461 0.000 0.210 124 L C 2.050 178.922 176.870 0.003 0.000 1.073 124 L CA 1.582 56.431 54.840 0.015 0.000 0.748 124 L CB -0.552 41.510 42.059 0.004 0.000 0.891 124 L HN 0.152 nan 8.230 nan 0.000 0.431 125 L N -1.075 120.164 121.223 0.026 0.000 2.093 125 L HA -0.163 4.453 4.340 0.461 0.000 0.208 125 L C 2.736 179.614 176.870 0.015 0.000 1.085 125 L CA 1.166 56.022 54.840 0.027 0.000 0.755 125 L CB -0.623 41.476 42.059 0.067 0.000 0.904 125 L HN 0.272 nan 8.230 nan 0.000 0.435 126 R N 0.194 120.701 120.500 0.012 0.000 2.120 126 R HA -0.186 4.431 4.340 0.461 0.000 0.234 126 R C 2.267 178.543 176.300 -0.039 0.000 1.123 126 R CA 1.033 57.125 56.100 -0.014 0.000 0.975 126 R CB -0.168 30.123 30.300 -0.014 0.000 0.866 126 R HN 0.108 nan 8.270 nan 0.000 0.446 127 K N 1.149 121.532 120.400 -0.029 0.000 2.025 127 K HA -0.060 4.536 4.320 0.461 0.000 0.207 127 K C 1.885 178.457 176.600 -0.047 0.000 1.049 127 K CA 1.676 57.940 56.287 -0.039 0.000 0.933 127 K CB -0.381 32.104 32.500 -0.025 0.000 0.714 127 K HN 0.115 nan 8.250 nan 0.000 0.438 128 A N 0.730 123.530 122.820 -0.033 0.000 1.908 128 A HA -0.218 4.379 4.320 0.461 0.000 0.218 128 A C 2.183 179.740 177.584 -0.045 0.000 1.181 128 A CA 2.005 54.023 52.037 -0.031 0.000 0.627 128 A CB -0.685 18.305 19.000 -0.017 0.000 0.818 128 A HN 0.587 nan 8.150 nan 0.000 0.445 129 E N -0.273 119.900 120.200 -0.045 0.000 2.110 129 E HA -0.118 4.509 4.350 0.461 0.000 0.193 129 E C 2.142 178.598 176.600 -0.239 0.000 0.988 129 E CA 0.918 57.267 56.400 -0.084 0.000 0.804 129 E CB -0.240 29.433 29.700 -0.045 0.000 0.745 129 E HN 0.557 nan 8.360 nan 0.000 0.458 130 A N 0.850 123.555 122.820 -0.191 0.000 1.908 130 A HA -0.218 4.379 4.320 0.461 0.000 0.218 130 A C 2.165 179.631 177.584 -0.197 0.000 1.181 130 A CA 1.295 53.202 52.037 -0.217 0.000 0.627 130 A CB -0.421 18.492 19.000 -0.145 0.000 0.818 130 A HN 0.235 nan 8.150 nan 0.000 0.445 131 Q N -0.694 119.026 119.800 -0.134 0.000 2.083 131 Q HA -0.062 4.555 4.340 0.461 0.000 0.198 131 Q C 2.475 178.416 176.000 -0.099 0.000 0.969 131 Q CA 1.558 57.303 55.803 -0.098 0.000 0.838 131 Q CB -0.631 28.071 28.738 -0.059 0.000 0.900 131 Q HN 0.618 nan 8.270 nan 0.000 0.436 132 A N 1.083 123.846 122.820 -0.095 0.000 1.908 132 A HA -0.247 4.350 4.320 0.461 0.000 0.218 132 A C 2.128 179.636 177.584 -0.126 0.000 1.181 132 A CA 2.079 54.091 52.037 -0.042 0.000 0.627 132 A CB -0.427 18.621 19.000 0.080 0.000 0.818 132 A HN 0.320 nan 8.150 nan 0.000 0.445 133 K N -0.226 119.908 120.400 -0.444 0.000 2.025 133 K HA -0.141 4.456 4.320 0.461 0.000 0.207 133 K C 2.118 178.566 176.600 -0.253 0.000 1.049 133 K CA 1.729 57.646 56.287 -0.617 0.000 0.933 133 K CB -0.212 31.699 32.500 -0.981 0.000 0.714 133 K HN 0.359 nan 8.250 nan 0.000 0.438 134 K N 0.841 121.117 120.400 -0.206 0.000 2.059 134 K HA -0.207 4.389 4.320 0.461 0.000 0.212 134 K C 1.397 177.955 176.600 -0.070 0.000 1.050 134 K CA 2.212 58.428 56.287 -0.118 0.000 0.927 134 K CB 0.006 32.446 32.500 -0.099 0.000 0.714 134 K HN 0.257 nan 8.250 nan 0.000 0.447 135 E N 0.232 120.399 120.200 -0.055 0.000 2.502 135 E HA -0.032 4.595 4.350 0.461 0.000 0.194 135 E C -0.528 176.078 176.600 0.009 0.000 1.062 135 E CA 0.021 56.410 56.400 -0.018 0.000 0.867 135 E CB 0.391 30.085 29.700 -0.010 0.000 0.888 135 E HN 0.136 nan 8.360 nan 0.000 0.510 136 K N 0.390 120.804 120.400 0.024 0.000 3.077 136 K HA -0.212 4.385 4.320 0.461 0.000 0.264 136 K C -0.553 176.097 176.600 0.085 0.000 1.008 136 K CA 0.688 57.022 56.287 0.078 0.000 0.740 136 K CB -2.194 30.338 32.500 0.053 0.000 1.273 136 K HN 0.319 nan 8.250 nan 0.000 0.477 137 L N 1.164 122.451 121.223 0.107 0.000 2.319 137 L HA 0.096 4.713 4.340 0.461 0.000 0.280 137 L C 1.634 178.460 176.870 -0.073 0.000 1.099 137 L CA -0.015 54.848 54.840 0.038 0.000 0.828 137 L CB 0.496 42.580 42.059 0.041 0.000 1.150 137 L HN 0.337 nan 8.230 nan 0.000 0.442 138 N N 2.300 120.883 118.700 -0.196 0.000 1.866 138 N HA -0.364 4.653 4.740 0.461 0.000 0.151 138 N C 1.198 176.062 175.510 -1.077 0.000 0.464 138 N CA 2.512 55.199 53.050 -0.604 0.000 1.302 138 N CB -0.720 37.447 38.487 -0.534 0.000 1.343 138 N HN 0.578 nan 8.380 nan 0.000 0.418 139 I N 0.036 119.925 120.570 -1.135 0.000 2.335 139 I HA -0.205 4.242 4.170 0.461 0.000 0.251 139 I C 1.676 177.357 176.117 -0.727 0.000 1.129 139 I CA 1.508 62.180 61.300 -1.047 0.000 1.402 139 I CB -0.321 37.001 38.000 -1.131 0.000 1.069 139 I HN 0.399 nan 8.210 nan 0.000 0.424 140 W N 0.893 122.055 121.300 -0.230 0.000 3.353 140 W HA 0.127 5.061 4.660 0.456 0.000 0.304 140 W C 1.586 178.050 176.519 -0.092 0.000 1.273 140 W CA -0.395 56.873 57.345 -0.128 0.000 1.773 140 W CB -0.326 29.067 29.460 -0.111 0.000 1.095 140 W HN 0.015 nan 8.180 nan 0.000 0.676 141 S N 0.000 115.717 115.700 0.029 0.000 2.498 141 S HA 0.000 4.747 4.470 0.461 0.000 0.327 141 S CA 0.000 58.231 58.200 0.051 0.000 1.107 141 S CB 0.000 63.222 63.200 0.037 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517