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 3hzx_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTVKLM YKGQPMTFRL LLVDTPEXXX XXXFNEKYGP DATA SEQUENCE EASAFTKKMK 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 0.000 176.573 176.870 -0.496 0.000 1.165 7 L CA 0.000 54.701 54.840 -0.232 0.000 0.813 7 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 8 H N 1.228 120.370 119.070 0.120 0.000 2.679 8 H HA 0.400 5.356 4.556 0.666 0.000 0.360 8 H C -0.978 174.396 175.328 0.077 0.000 1.105 8 H CA -0.793 55.306 56.048 0.085 0.000 1.196 8 H CB 2.851 32.671 29.762 0.097 0.000 1.636 8 H HN 0.347 nan 8.280 nan 0.000 0.531 9 K N 2.200 122.665 120.400 0.108 0.000 2.298 9 K HA 0.237 4.950 4.320 0.656 0.000 0.280 9 K C -0.070 176.583 176.600 0.090 0.000 1.032 9 K CA -0.070 56.232 56.287 0.025 0.000 0.958 9 K CB 1.050 33.472 32.500 -0.131 0.000 0.978 9 K HN 0.562 nan 8.250 nan 0.000 0.472 10 E N 3.362 123.621 120.200 0.098 0.000 2.288 10 E HA 0.309 5.052 4.350 0.656 0.000 0.268 10 E C -2.500 174.177 176.600 0.129 0.000 0.885 10 E CA -2.290 54.208 56.400 0.163 0.000 0.767 10 E CB 1.967 31.870 29.700 0.339 0.000 1.220 10 E HN 0.348 nan 8.360 nan 0.000 0.427 11 P HA 0.286 nan 4.420 nan 0.000 0.274 11 P C -1.211 176.174 177.300 0.143 0.000 1.237 11 P CA -0.130 63.025 63.100 0.092 0.000 0.793 11 P CB 1.109 32.847 31.700 0.064 0.000 0.977 12 A N 0.851 123.722 122.820 0.084 0.000 2.586 12 A HA 0.735 5.448 4.320 0.656 0.000 0.290 12 A C -0.857 176.753 177.584 0.044 0.000 1.086 12 A CA -0.441 51.653 52.037 0.096 0.000 0.665 12 A CB 1.010 20.036 19.000 0.044 0.000 1.279 12 A HN 0.625 nan 8.150 nan 0.000 0.423 13 T N -1.141 113.443 114.554 0.050 0.000 2.893 13 T HA 0.589 5.332 4.350 0.656 0.000 0.291 13 T C -0.500 174.218 174.700 0.030 0.000 1.028 13 T CA -0.620 61.498 62.100 0.030 0.000 0.995 13 T CB 1.198 70.085 68.868 0.031 0.000 1.051 13 T HN 1.531 nan 8.240 nan 0.000 0.470 14 L N 3.030 124.262 121.223 0.015 0.000 2.559 14 L HA 0.306 5.039 4.340 0.656 0.000 0.274 14 L C 0.653 177.541 176.870 0.029 0.000 1.205 14 L CA 0.073 54.923 54.840 0.017 0.000 0.907 14 L CB -0.535 41.527 42.059 0.005 0.000 1.153 14 L HN 0.843 nan 8.230 nan 0.000 0.490 15 I N 3.093 123.689 120.570 0.043 0.000 2.512 15 I HA 0.121 4.684 4.170 0.656 0.000 0.247 15 I C 0.564 176.697 176.117 0.027 0.000 1.094 15 I CA 0.283 61.606 61.300 0.040 0.000 1.427 15 I CB 0.038 38.070 38.000 0.054 0.000 1.149 15 I HN 0.598 nan 8.210 nan 0.000 0.438 16 K N 0.723 121.141 120.400 0.030 0.000 2.570 16 K HA 0.522 5.235 4.320 0.656 0.000 0.256 16 K C -1.287 175.324 176.600 0.018 0.000 0.939 16 K CA -0.602 55.695 56.287 0.017 0.000 0.833 16 K CB 1.722 34.228 32.500 0.011 0.000 1.318 16 K HN 0.037 nan 8.250 nan 0.000 0.433 17 A N 4.066 126.891 122.820 0.009 0.000 2.483 17 A HA 0.290 5.003 4.320 0.656 0.000 0.238 17 A C 0.521 178.107 177.584 0.003 0.000 1.070 17 A CA 0.188 52.231 52.037 0.011 0.000 0.770 17 A CB -0.039 18.965 19.000 0.006 0.000 1.008 17 A HN 0.755 nan 8.150 nan 0.000 0.497 18 I N -0.381 120.195 120.570 0.011 0.000 3.674 18 I HA 0.209 4.772 4.170 0.656 0.000 0.248 18 I C 0.461 176.576 176.117 -0.004 0.000 1.134 18 I CA 0.511 61.809 61.300 -0.004 0.000 1.519 18 I CB 0.151 38.155 38.000 0.007 0.000 1.598 18 I HN 0.867 nan 8.210 nan 0.000 0.442 19 D N -0.654 119.764 120.400 0.030 0.000 3.455 19 D HA 0.139 5.172 4.640 0.656 0.000 0.320 19 D C 1.035 177.385 176.300 0.084 0.000 1.401 19 D CA 0.251 54.288 54.000 0.062 0.000 0.982 19 D CB -0.016 40.828 40.800 0.072 0.000 1.397 19 D HN 0.016 nan 8.370 nan 0.000 0.607 20 G N -0.629 108.232 108.800 0.102 0.000 2.442 20 G HA2 -0.116 4.238 3.960 0.656 0.000 0.219 20 G HA3 -0.116 4.238 3.960 0.656 0.000 0.219 20 G C 0.604 175.555 174.900 0.084 0.000 1.141 20 G CA 1.777 46.938 45.100 0.102 0.000 0.763 20 G HN 0.724 nan 8.290 nan 0.000 0.554 21 D N -1.277 119.163 120.400 0.067 0.000 2.562 21 D HA 0.127 5.161 4.640 0.656 0.000 0.246 21 D C 0.614 176.945 176.300 0.053 0.000 1.347 21 D CA 0.260 54.295 54.000 0.059 0.000 0.800 21 D CB -0.365 40.468 40.800 0.055 0.000 1.111 21 D HN 0.296 nan 8.370 nan 0.000 0.508 22 T N -2.409 112.177 114.554 0.053 0.000 2.907 22 T HA 0.745 5.488 4.350 0.656 0.000 0.292 22 T C -0.724 174.015 174.700 0.066 0.000 1.043 22 T CA -0.993 61.143 62.100 0.059 0.000 1.003 22 T CB 2.354 71.242 68.868 0.034 0.000 1.084 22 T HN 0.112 nan 8.240 nan 0.000 0.483 23 V N 0.814 120.785 119.914 0.095 0.000 3.048 23 V HA 0.668 5.182 4.120 0.656 0.000 0.303 23 V C -1.510 174.666 176.094 0.136 0.000 1.214 23 V CA -1.029 61.324 62.300 0.088 0.000 0.984 23 V CB 2.314 34.175 31.823 0.063 0.000 1.054 23 V HN 1.184 nan 8.190 nan 0.000 0.430 24 K N 5.459 125.921 120.400 0.103 0.000 2.253 24 K HA 0.727 5.440 4.320 0.656 0.000 0.277 24 K C -1.342 175.341 176.600 0.140 0.000 1.053 24 K CA -0.409 55.955 56.287 0.128 0.000 0.892 24 K CB 0.812 33.358 32.500 0.076 0.000 1.102 24 K HN 0.677 nan 8.250 nan 0.000 0.469 25 L N 3.820 125.180 121.223 0.229 0.000 2.323 25 L HA 0.535 5.269 4.340 0.656 0.000 0.265 25 L C -0.343 176.668 176.870 0.236 0.000 1.012 25 L CA -1.171 53.780 54.840 0.185 0.000 0.820 25 L CB 2.026 44.142 42.059 0.094 0.000 1.334 25 L HN 0.609 nan 8.230 nan 0.000 0.427 26 M N 2.292 121.997 119.600 0.175 0.000 2.113 26 M HA 0.351 5.224 4.480 0.656 0.000 0.352 26 M C -1.883 174.568 176.300 0.252 0.000 1.170 26 M CA -0.420 54.992 55.300 0.186 0.000 1.053 26 M CB 0.841 33.504 32.600 0.106 0.000 1.601 26 M HN 0.523 nan 8.290 nan 0.000 0.459 27 Y N 4.854 125.264 120.300 0.183 0.000 2.373 27 Y HA 0.323 5.269 4.550 0.660 0.000 0.336 27 Y C -0.196 175.804 175.900 0.167 0.000 0.979 27 Y CA -0.831 57.393 58.100 0.207 0.000 1.080 27 Y CB 1.144 39.850 38.460 0.409 0.000 1.190 27 Y HN 0.838 nan 8.280 nan 0.000 0.446 28 K N 4.740 124.796 120.400 -0.572 0.000 3.012 28 K HA -0.239 4.474 4.320 0.656 0.000 0.259 28 K C 0.861 177.367 176.600 -0.157 0.000 0.989 28 K CA 1.157 57.193 56.287 -0.419 0.000 0.728 28 K CB -1.552 30.598 32.500 -0.583 0.000 1.260 28 K HN 1.409 nan 8.250 nan 0.000 0.480 29 G N -0.712 108.049 108.800 -0.065 0.000 2.159 29 G HA2 -0.292 4.062 3.960 0.656 0.000 0.256 29 G HA3 -0.292 4.062 3.960 0.656 0.000 0.256 29 G C -0.313 174.597 174.900 0.016 0.000 0.977 29 G CA 0.478 45.570 45.100 -0.015 0.000 0.652 29 G HN 0.280 nan 8.290 nan 0.000 0.531 30 Q N 0.199 120.027 119.800 0.045 0.000 2.356 30 Q HA 0.473 5.206 4.340 0.656 0.000 0.270 30 Q C -2.589 173.484 176.000 0.121 0.000 1.058 30 Q CA -2.043 53.802 55.803 0.070 0.000 0.802 30 Q CB 2.807 31.584 28.738 0.065 0.000 1.303 30 Q HN 0.302 nan 8.270 nan 0.000 0.444 31 P HA 0.214 nan 4.420 nan 0.000 0.271 31 P C -0.711 176.657 177.300 0.113 0.000 1.216 31 P CA -0.059 63.107 63.100 0.109 0.000 0.776 31 P CB 0.878 32.620 31.700 0.069 0.000 0.881 32 M N 1.435 121.121 119.600 0.144 0.000 2.333 32 M HA 0.170 5.044 4.480 0.656 0.000 0.286 32 M C -1.109 175.238 176.300 0.078 0.000 1.113 32 M CA -0.234 55.103 55.300 0.062 0.000 0.959 32 M CB 2.157 34.783 32.600 0.044 0.000 1.776 32 M HN 0.114 nan 8.290 nan 0.000 0.492 33 T N 4.316 118.861 114.554 -0.016 0.000 2.794 33 T HA 0.452 5.195 4.350 0.656 0.000 0.296 33 T C -0.931 173.708 174.700 -0.101 0.000 0.949 33 T CA 0.342 62.455 62.100 0.021 0.000 1.101 33 T CB -0.045 68.822 68.868 -0.000 0.000 0.905 33 T HN 0.297 nan 8.240 nan 0.000 0.516 34 F N 2.344 122.300 119.950 0.011 0.000 2.443 34 F HA 0.586 5.512 4.527 0.665 0.000 0.335 34 F C 0.552 176.343 175.800 -0.016 0.000 1.104 34 F CA -1.126 56.868 58.000 -0.008 0.000 1.013 34 F CB 1.451 40.427 39.000 -0.040 0.000 1.136 34 F HN 0.269 nan 8.300 nan 0.000 0.470 35 R N 2.996 123.570 120.500 0.123 0.000 2.338 35 R HA 0.552 5.285 4.340 0.656 0.000 0.317 35 R C -1.574 174.764 176.300 0.063 0.000 0.968 35 R CA -0.642 55.497 56.100 0.066 0.000 0.849 35 R CB 0.519 30.826 30.300 0.013 0.000 1.128 35 R HN 0.513 nan 8.270 nan 0.000 0.448 36 L N 5.234 126.485 121.223 0.047 0.000 2.499 36 L HA 0.173 4.906 4.340 0.656 0.000 0.273 36 L C 0.111 176.980 176.870 -0.001 0.000 1.195 36 L CA 0.526 55.376 54.840 0.017 0.000 0.882 36 L CB 0.151 42.230 42.059 0.035 0.000 1.133 36 L HN 0.611 nan 8.230 nan 0.000 0.483 37 L N 5.280 126.450 121.223 -0.088 0.000 2.461 37 L HA 0.098 4.831 4.340 0.656 0.000 0.272 37 L C 0.960 177.866 176.870 0.060 0.000 1.197 37 L CA -0.223 54.558 54.840 -0.098 0.000 0.836 37 L CB 0.200 41.975 42.059 -0.473 0.000 1.105 37 L HN 0.581 nan 8.230 nan 0.000 0.477 38 L N 1.097 122.399 121.223 0.132 0.000 4.937 38 L HA -0.192 4.541 4.340 0.656 0.000 0.422 38 L C -0.206 176.760 176.870 0.160 0.000 1.059 38 L CA 0.262 55.206 54.840 0.173 0.000 1.111 38 L CB -2.118 40.077 42.059 0.227 0.000 2.033 38 L HN 0.551 nan 8.230 nan 0.000 0.708 39 V N -4.404 115.607 119.914 0.161 0.000 3.074 39 V HA 0.945 5.458 4.120 0.656 0.000 0.314 39 V C -0.831 175.372 176.094 0.183 0.000 1.117 39 V CA -0.554 61.830 62.300 0.141 0.000 1.014 39 V CB 2.785 34.665 31.823 0.095 0.000 1.057 39 V HN 0.124 nan 8.190 nan 0.000 0.438 40 D N 1.482 121.966 120.400 0.141 0.000 2.602 40 D HA 0.553 5.587 4.640 0.656 0.000 0.245 40 D C -0.126 176.211 176.300 0.062 0.000 1.325 40 D CA 0.133 54.222 54.000 0.148 0.000 0.952 40 D CB 1.855 42.779 40.800 0.207 0.000 1.317 40 D HN 1.124 nan 8.370 nan 0.000 0.577 41 T N 1.294 115.879 114.554 0.052 0.000 2.899 41 T HA 0.677 5.420 4.350 0.656 0.000 0.284 41 T C -2.298 172.419 174.700 0.029 0.000 1.004 41 T CA -1.656 60.457 62.100 0.022 0.000 1.043 41 T CB 1.244 70.134 68.868 0.036 0.000 1.013 41 T HN 0.091 nan 8.240 nan 0.000 0.518 42 P HA 0.227 nan 4.420 nan 0.000 0.272 42 P C 0.312 177.635 177.300 0.038 0.000 1.223 42 P CA -0.402 62.709 63.100 0.018 0.000 0.784 42 P CB 0.432 32.140 31.700 0.015 0.000 0.923 51 N N 1.411 120.054 118.700 -0.094 0.000 2.461 51 N HA 0.024 5.157 4.740 0.656 0.000 0.188 51 N C -0.035 175.374 175.510 -0.168 0.000 1.134 51 N CA 0.358 53.306 53.050 -0.171 0.000 0.878 51 N CB -0.047 38.433 38.487 -0.011 0.000 0.972 51 N HN 0.506 nan 8.380 nan 0.000 0.456 52 E N 0.719 120.835 120.200 -0.140 0.000 2.254 52 E HA 0.196 4.939 4.350 0.656 0.000 0.261 52 E C -0.581 175.918 176.600 -0.169 0.000 1.051 52 E CA -0.852 55.477 56.400 -0.119 0.000 0.902 52 E CB 1.530 31.193 29.700 -0.060 0.000 1.168 52 E HN 0.038 nan 8.360 nan 0.000 0.423 53 K N 1.214 121.510 120.400 -0.174 0.000 2.484 53 K HA -0.108 4.605 4.320 0.656 0.000 0.280 53 K C -0.798 175.668 176.600 -0.222 0.000 1.013 53 K CA 0.404 56.513 56.287 -0.296 0.000 1.029 53 K CB 0.042 32.351 32.500 -0.319 0.000 0.902 53 K HN 0.548 nan 8.250 nan 0.000 0.481 54 Y N 0.362 120.590 120.300 -0.120 0.000 4.929 54 Y HA -0.284 4.660 4.550 0.657 0.000 0.253 54 Y C 1.386 177.231 175.900 -0.092 0.000 0.946 54 Y CA 1.124 59.160 58.100 -0.107 0.000 1.905 54 Y CB -2.061 36.323 38.460 -0.127 0.000 1.400 54 Y HN 0.895 nan 8.280 nan 0.000 0.531 55 G N -0.313 108.473 108.800 -0.022 0.000 2.402 55 G HA2 -0.130 4.224 3.960 0.656 0.000 0.216 55 G HA3 -0.130 4.224 3.960 0.656 0.000 0.216 55 G C -0.562 174.341 174.900 0.005 0.000 1.162 55 G CA 1.440 46.530 45.100 -0.018 0.000 0.777 55 G HN 0.412 nan 8.290 nan 0.000 0.539 56 P HA 0.056 nan 4.420 nan 0.000 0.220 56 P C 1.344 178.717 177.300 0.122 0.000 1.152 56 P CA 0.967 64.070 63.100 0.005 0.000 0.812 56 P CB 0.181 31.770 31.700 -0.184 0.000 0.792 57 E N 0.179 120.435 120.200 0.092 0.000 2.077 57 E HA -0.136 4.607 4.350 0.656 0.000 0.193 57 E C 2.175 178.872 176.600 0.162 0.000 0.989 57 E CA 1.583 58.067 56.400 0.140 0.000 0.800 57 E CB -1.325 28.479 29.700 0.172 0.000 0.746 57 E HN 0.112 nan 8.360 nan 0.000 0.452 58 A N 0.460 123.356 122.820 0.126 0.000 1.865 58 A HA -0.253 4.460 4.320 0.656 0.000 0.217 58 A C 2.393 180.087 177.584 0.183 0.000 1.191 58 A CA 2.135 54.241 52.037 0.115 0.000 0.623 58 A CB -0.936 18.104 19.000 0.066 0.000 0.826 58 A HN 0.225 nan 8.150 nan 0.000 0.444 59 S N -0.381 115.430 115.700 0.186 0.000 2.383 59 S HA -0.102 4.761 4.470 0.656 0.000 0.229 59 S C 2.224 176.923 174.600 0.165 0.000 1.030 59 S CA 1.383 59.693 58.200 0.183 0.000 1.002 59 S CB -0.440 62.904 63.200 0.241 0.000 0.829 59 S HN 0.821 nan 8.310 nan 0.000 0.467 60 A N 0.298 123.227 122.820 0.182 0.000 1.930 60 A HA 0.077 4.791 4.320 0.656 0.000 0.215 60 A C 1.864 179.533 177.584 0.142 0.000 1.176 60 A CA 0.877 53.000 52.037 0.143 0.000 0.632 60 A CB -0.704 18.381 19.000 0.141 0.000 0.819 60 A HN 0.511 nan 8.150 nan 0.000 0.445 61 F N 1.220 121.196 119.950 0.044 0.000 2.134 61 F HA -0.145 4.769 4.527 0.645 0.000 0.299 61 F C 2.427 178.240 175.800 0.021 0.000 1.097 61 F CA 2.257 60.275 58.000 0.029 0.000 1.264 61 F CB -0.325 38.690 39.000 0.026 0.000 1.001 61 F HN 0.192 nan 8.300 nan 0.000 0.479 62 T N 0.454 115.168 114.554 0.267 0.000 2.821 62 T HA -0.184 4.559 4.350 0.656 0.000 0.267 62 T C 1.982 176.694 174.700 0.019 0.000 1.046 62 T CA 1.448 63.634 62.100 0.143 0.000 1.139 62 T CB -0.273 68.694 68.868 0.165 0.000 0.871 62 T HN 0.231 nan 8.240 nan 0.000 0.454 63 K N 1.309 121.726 120.400 0.029 0.000 2.032 63 K HA -0.158 4.555 4.320 0.656 0.000 0.209 63 K C 2.372 178.948 176.600 -0.040 0.000 1.048 63 K CA 1.523 57.811 56.287 0.001 0.000 0.927 63 K CB -0.115 32.395 32.500 0.017 0.000 0.712 63 K HN 0.225 nan 8.250 nan 0.000 0.441 64 K N 0.535 120.891 120.400 -0.073 0.000 2.057 64 K HA -0.140 4.573 4.320 0.656 0.000 0.206 64 K C 2.243 178.754 176.600 -0.148 0.000 1.050 64 K CA 1.385 57.608 56.287 -0.106 0.000 0.935 64 K CB -0.129 32.297 32.500 -0.124 0.000 0.715 64 K HN 0.185 nan 8.250 nan 0.000 0.439 65 M N 0.523 119.985 119.600 -0.230 0.000 2.159 65 M HA -0.182 4.692 4.480 0.656 0.000 0.263 65 M C 1.619 177.850 176.300 -0.114 0.000 1.063 65 M CA 1.754 56.916 55.300 -0.231 0.000 1.110 65 M CB 0.146 32.547 32.600 -0.330 0.000 1.374 65 M HN -0.001 nan 8.290 nan 0.000 0.411 66 K N -0.102 120.251 120.400 -0.078 0.000 2.137 66 K HA -0.014 4.699 4.320 0.656 0.000 0.202 66 K C 1.683 178.262 176.600 -0.036 0.000 1.052 66 K CA 1.096 57.356 56.287 -0.044 0.000 0.961 66 K CB 0.064 32.548 32.500 -0.027 0.000 0.741 66 K HN 0.378 nan 8.250 nan 0.000 0.452 67 E N 0.235 120.412 120.200 -0.038 0.000 2.268 67 E HA -0.088 4.656 4.350 0.656 0.000 0.195 67 E C 0.915 177.496 176.600 -0.030 0.000 0.995 67 E CA 0.626 57.010 56.400 -0.028 0.000 0.836 67 E CB 0.123 29.808 29.700 -0.025 0.000 0.763 67 E HN 0.223 nan 8.360 nan 0.000 0.491 68 N N 0.160 118.834 118.700 -0.043 0.000 2.373 68 N HA 0.056 5.189 4.740 0.656 0.000 0.181 68 N C -0.140 175.351 175.510 -0.032 0.000 1.082 68 N CA 0.192 53.218 53.050 -0.040 0.000 0.885 68 N CB 0.351 38.805 38.487 -0.055 0.000 0.977 68 N HN 0.011 nan 8.380 nan 0.000 0.462 69 A N 1.115 123.916 122.820 -0.031 0.000 2.425 69 A HA 0.158 4.871 4.320 0.656 0.000 0.249 69 A C 1.275 178.851 177.584 -0.013 0.000 1.084 69 A CA -0.234 51.791 52.037 -0.020 0.000 0.781 69 A CB 0.374 19.364 19.000 -0.016 0.000 1.019 69 A HN 0.349 nan 8.150 nan 0.000 0.490 70 K N 0.949 121.344 120.400 -0.009 0.000 2.361 70 K HA 0.111 4.825 4.320 0.656 0.000 0.196 70 K C 0.430 177.029 176.600 -0.002 0.000 1.039 70 K CA 1.181 57.465 56.287 -0.005 0.000 1.001 70 K CB 0.121 32.618 32.500 -0.005 0.000 0.795 70 K HN 0.457 nan 8.250 nan 0.000 0.495 71 K N 1.091 121.491 120.400 0.000 0.000 2.601 71 K HA 0.243 4.956 4.320 0.656 0.000 0.249 71 K C -1.477 175.129 176.600 0.009 0.000 0.966 71 K CA -0.769 55.521 56.287 0.004 0.000 0.827 71 K CB 1.171 33.672 32.500 0.003 0.000 1.178 71 K HN -0.038 nan 8.250 nan 0.000 0.437 72 I N 3.411 123.985 120.570 0.006 0.000 2.392 72 I HA 0.355 4.919 4.170 0.656 0.000 0.295 72 I C -0.153 175.967 176.117 0.004 0.000 0.985 72 I CA -0.426 60.875 61.300 0.002 0.000 1.221 72 I CB 1.552 39.539 38.000 -0.022 0.000 1.366 72 I HN 0.742 nan 8.210 nan 0.000 0.467 73 E N 4.196 124.409 120.200 0.022 0.000 2.288 73 E HA 0.565 5.309 4.350 0.656 0.000 0.268 73 E C -1.059 175.531 176.600 -0.017 0.000 0.885 73 E CA -0.823 55.585 56.400 0.014 0.000 0.767 73 E CB 3.223 32.927 29.700 0.006 0.000 1.220 73 E HN 0.425 nan 8.360 nan 0.000 0.427 74 V N -0.531 119.312 119.914 -0.118 0.000 2.513 74 V HA 0.578 5.091 4.120 0.656 0.000 0.299 74 V C -0.464 175.500 176.094 -0.218 0.000 1.035 74 V CA -0.575 61.533 62.300 -0.320 0.000 0.889 74 V CB 1.613 32.983 31.823 -0.754 0.000 0.988 74 V HN 0.797 nan 8.190 nan 0.000 0.440 75 E N 4.026 124.136 120.200 -0.150 0.000 2.235 75 E HA 0.468 5.212 4.350 0.656 0.000 0.252 75 E C -1.373 175.225 176.600 -0.003 0.000 0.886 75 E CA -0.654 55.781 56.400 0.059 0.000 0.767 75 E CB 1.081 31.027 29.700 0.410 0.000 1.205 75 E HN 0.715 nan 8.360 nan 0.000 0.421 76 F N 2.084 122.130 119.950 0.159 0.000 2.410 76 F HA 0.150 5.081 4.527 0.673 0.000 0.334 76 F C 1.386 177.277 175.800 0.151 0.000 1.134 76 F CA -0.028 58.034 58.000 0.104 0.000 1.227 76 F CB 0.577 39.622 39.000 0.074 0.000 1.194 76 F HN 0.465 nan 8.300 nan 0.000 0.571 77 D N 0.560 121.136 120.400 0.294 0.000 2.496 77 D HA 0.155 5.188 4.640 0.656 0.000 0.283 77 D C 1.028 177.432 176.300 0.173 0.000 1.214 77 D CA -0.198 53.945 54.000 0.238 0.000 1.089 77 D CB 0.837 41.750 40.800 0.189 0.000 1.141 77 D HN 0.269 nan 8.370 nan 0.000 0.580 78 K N -0.500 119.969 120.400 0.116 0.000 2.296 78 K HA 0.115 4.829 4.320 0.656 0.000 0.200 78 K C 1.070 177.704 176.600 0.058 0.000 1.048 78 K CA 0.155 56.489 56.287 0.080 0.000 0.966 78 K CB -0.014 32.521 32.500 0.058 0.000 0.754 78 K HN 0.382 nan 8.250 nan 0.000 0.466 79 G N 0.518 109.352 108.800 0.057 0.000 3.075 79 G HA2 0.090 4.444 3.960 0.656 0.000 0.156 79 G HA3 0.090 4.444 3.960 0.656 0.000 0.156 79 G C -0.529 174.373 174.900 0.004 0.000 1.403 79 G CA -0.475 44.641 45.100 0.027 0.000 1.033 79 G HN 0.058 nan 8.290 nan 0.000 0.589 80 Q N 0.135 119.924 119.800 -0.019 0.000 2.300 80 Q HA 0.127 4.860 4.340 0.656 0.000 0.280 80 Q C 0.869 176.853 176.000 -0.026 0.000 1.033 80 Q CA 0.310 56.083 55.803 -0.049 0.000 0.903 80 Q CB 1.290 29.976 28.738 -0.086 0.000 1.195 80 Q HN 0.404 nan 8.270 nan 0.000 0.386 81 R N 0.717 121.174 120.500 -0.071 0.000 2.290 81 R HA 0.109 4.842 4.340 0.656 0.000 0.197 81 R C 0.052 176.334 176.300 -0.030 0.000 0.913 81 R CA 0.482 56.540 56.100 -0.071 0.000 1.040 81 R CB 0.796 30.835 30.300 -0.435 0.000 0.992 81 R HN 0.421 nan 8.270 nan 0.000 0.500 82 T N 1.243 115.753 114.554 -0.074 0.000 2.921 82 T HA 0.122 4.865 4.350 0.656 0.000 0.297 82 T C -0.965 173.680 174.700 -0.093 0.000 1.013 82 T CA -0.979 61.070 62.100 -0.084 0.000 0.990 82 T CB 2.081 70.891 68.868 -0.097 0.000 1.023 82 T HN 0.150 nan 8.240 nan 0.000 0.447 83 D N 1.465 121.813 120.400 -0.088 0.000 2.478 83 D HA 0.210 5.243 4.640 0.656 0.000 0.269 83 D C 1.283 177.489 176.300 -0.158 0.000 1.232 83 D CA -0.793 53.136 54.000 -0.119 0.000 1.059 83 D CB 0.696 41.447 40.800 -0.081 0.000 1.104 83 D HN 0.536 nan 8.370 nan 0.000 0.566 84 K N -0.840 119.396 120.400 -0.273 0.000 2.362 84 K HA -0.145 4.568 4.320 0.656 0.000 0.200 84 K C 0.938 177.289 176.600 -0.416 0.000 1.046 84 K CA 0.951 57.012 56.287 -0.377 0.000 0.952 84 K CB -0.541 31.654 32.500 -0.508 0.000 0.753 84 K HN 0.469 nan 8.250 nan 0.000 0.466 85 Y N 0.746 121.008 120.300 -0.064 0.000 2.461 85 Y HA 0.226 5.168 4.550 0.653 0.000 0.277 85 Y C 1.403 177.266 175.900 -0.062 0.000 1.182 85 Y CA 0.078 58.145 58.100 -0.055 0.000 1.276 85 Y CB 0.658 39.086 38.460 -0.052 0.000 1.087 85 Y HN 0.358 nan 8.280 nan 0.000 0.519 86 G N 0.880 109.687 108.800 0.012 0.000 2.159 86 G HA2 -0.307 4.046 3.960 0.656 0.000 0.256 86 G HA3 -0.307 4.046 3.960 0.656 0.000 0.256 86 G C 0.271 175.139 174.900 -0.052 0.000 0.977 86 G CA -0.381 44.705 45.100 -0.023 0.000 0.652 86 G HN 0.354 nan 8.290 nan 0.000 0.531 87 R N 0.669 121.151 120.500 -0.031 0.000 2.389 87 R HA 0.464 5.197 4.340 0.656 0.000 0.295 87 R C 1.188 177.384 176.300 -0.172 0.000 1.075 87 R CA 0.161 56.203 56.100 -0.097 0.000 1.005 87 R CB 0.713 30.997 30.300 -0.026 0.000 0.987 87 R HN 0.299 nan 8.270 nan 0.000 0.452 88 G N 3.137 111.691 108.800 -0.409 0.000 2.380 88 G HA2 0.192 4.545 3.960 0.656 0.000 0.242 88 G HA3 0.192 4.545 3.960 0.656 0.000 0.242 88 G C -0.275 174.583 174.900 -0.071 0.000 1.298 88 G CA -0.458 44.379 45.100 -0.439 0.000 0.878 88 G HN 0.387 nan 8.290 nan 0.000 0.542 89 L N 1.847 123.149 121.223 0.131 0.000 2.298 89 L HA 0.700 5.434 4.340 0.656 0.000 0.284 89 L C 0.334 177.276 176.870 0.119 0.000 1.013 89 L CA -0.471 54.434 54.840 0.108 0.000 0.824 89 L CB 1.485 43.571 42.059 0.045 0.000 1.221 89 L HN 0.728 nan 8.230 nan 0.000 0.418 90 A N 2.445 125.242 122.820 -0.037 0.000 2.610 90 A HA 0.717 5.430 4.320 0.656 0.000 0.291 90 A C -1.893 175.503 177.584 -0.313 0.000 1.086 90 A CA -0.554 51.333 52.037 -0.249 0.000 0.677 90 A CB 1.001 19.756 19.000 -0.410 0.000 1.278 90 A HN 0.431 nan 8.150 nan 0.000 0.414 91 Y N 1.011 121.288 120.300 -0.038 0.000 2.336 91 Y HA 0.513 5.509 4.550 0.743 0.000 0.335 91 Y C 0.358 176.151 175.900 -0.178 0.000 1.046 91 Y CA -0.485 57.564 58.100 -0.084 0.000 1.198 91 Y CB 0.679 39.166 38.460 0.045 0.000 1.182 91 Y HN 0.319 nan 8.280 nan 0.000 0.502 92 I N 4.539 125.028 120.570 -0.136 0.000 2.404 92 I HA 0.287 4.850 4.170 0.656 0.000 0.293 92 I C -0.737 175.249 176.117 -0.218 0.000 0.992 92 I CA -1.670 59.546 61.300 -0.141 0.000 1.149 92 I CB 0.921 38.833 38.000 -0.147 0.000 1.315 92 I HN 0.551 nan 8.210 nan 0.000 0.446 93 Y N 3.351 123.618 120.300 -0.055 0.000 2.429 93 Y HA 0.692 5.074 4.550 -0.280 0.000 0.342 93 Y C 0.306 176.180 175.900 -0.043 0.000 1.004 93 Y CA -0.978 57.099 58.100 -0.038 0.000 1.075 93 Y CB 2.182 40.620 38.460 -0.037 0.000 1.214 93 Y HN 0.633 nan 8.280 nan 0.000 0.455 94 A N 2.200 125.084 122.820 0.106 0.000 2.340 94 A HA 0.508 5.222 4.320 0.656 0.000 0.297 94 A C -0.769 176.842 177.584 0.045 0.000 1.195 94 A CA -0.741 51.322 52.037 0.042 0.000 0.769 94 A CB 0.143 19.139 19.000 -0.006 0.000 1.163 94 A HN 0.898 nan 8.150 nan 0.000 0.472 95 D N 2.088 122.510 120.400 0.036 0.000 2.697 95 D HA -0.204 4.830 4.640 0.656 0.000 0.235 95 D C 1.244 177.567 176.300 0.039 0.000 1.167 95 D CA 2.584 56.598 54.000 0.024 0.000 0.656 95 D CB -1.163 39.642 40.800 0.008 0.000 1.025 95 D HN 1.927 nan 8.370 nan 0.000 0.419 96 G N -0.208 108.629 108.800 0.063 0.000 2.184 96 G HA2 -0.384 3.970 3.960 0.656 0.000 0.264 96 G HA3 -0.384 3.970 3.960 0.656 0.000 0.264 96 G C 0.357 175.370 174.900 0.188 0.000 0.975 96 G CA 0.862 45.999 45.100 0.062 0.000 0.642 96 G HN 0.648 nan 8.290 nan 0.000 0.536 97 K N 0.391 120.900 120.400 0.181 0.000 2.185 97 K HA 0.649 5.362 4.320 0.656 0.000 0.269 97 K C 0.487 177.137 176.600 0.083 0.000 0.987 97 K CA -1.019 55.351 56.287 0.140 0.000 0.865 97 K CB 0.608 33.143 32.500 0.059 0.000 1.090 97 K HN 0.132 nan 8.250 nan 0.000 0.450 98 M N 5.983 125.540 119.600 -0.072 0.000 2.184 98 M HA 0.008 4.881 4.480 0.656 0.000 0.351 98 M C 0.491 176.673 176.300 -0.196 0.000 1.395 98 M CA -0.187 54.838 55.300 -0.458 0.000 1.117 98 M CB 1.139 33.351 32.600 -0.647 0.000 1.708 98 M HN 0.633 nan 8.290 nan 0.000 0.468 99 V N 4.923 124.739 119.914 -0.163 0.000 2.343 99 V HA -0.304 4.209 4.120 0.656 0.000 0.247 99 V C 1.627 177.732 176.094 0.018 0.000 1.051 99 V CA 2.189 64.486 62.300 -0.006 0.000 1.036 99 V CB -1.044 30.784 31.823 0.008 0.000 0.654 99 V HN 0.829 nan 8.190 nan 0.000 0.451 100 N N 0.439 119.116 118.700 -0.038 0.000 2.069 100 N HA -0.214 4.920 4.740 0.656 0.000 0.191 100 N C 1.864 177.380 175.510 0.010 0.000 1.031 100 N CA 1.718 54.780 53.050 0.020 0.000 0.852 100 N CB -0.356 38.185 38.487 0.091 0.000 1.018 100 N HN 0.641 nan 8.380 nan 0.000 0.423 101 E N 0.319 120.498 120.200 -0.034 0.000 2.072 101 E HA -0.076 4.667 4.350 0.656 0.000 0.191 101 E C 1.854 178.451 176.600 -0.005 0.000 0.985 101 E CA 0.940 57.322 56.400 -0.029 0.000 0.801 101 E CB -0.090 29.566 29.700 -0.074 0.000 0.750 101 E HN 0.376 nan 8.360 nan 0.000 0.452 102 A N 1.144 123.985 122.820 0.034 0.000 1.902 102 A HA -0.168 4.545 4.320 0.656 0.000 0.217 102 A C 2.200 179.754 177.584 -0.050 0.000 1.181 102 A CA 1.094 53.196 52.037 0.108 0.000 0.623 102 A CB -0.690 18.487 19.000 0.295 0.000 0.818 102 A HN 0.304 nan 8.150 nan 0.000 0.443 103 L N -0.641 120.535 121.223 -0.078 0.000 2.012 103 L HA -0.198 4.535 4.340 0.656 0.000 0.210 103 L C 2.565 179.308 176.870 -0.212 0.000 1.073 103 L CA 1.397 56.066 54.840 -0.285 0.000 0.748 103 L CB -0.466 41.528 42.059 -0.108 0.000 0.891 103 L HN 0.271 nan 8.230 nan 0.000 0.431 104 V N -0.538 119.330 119.914 -0.077 0.000 2.358 104 V HA -0.242 4.272 4.120 0.656 0.000 0.246 104 V C 2.579 178.672 176.094 -0.003 0.000 1.047 104 V CA 1.658 63.954 62.300 -0.008 0.000 1.035 104 V CB -0.588 31.255 31.823 0.033 0.000 0.658 104 V HN 0.399 nan 8.190 nan 0.000 0.452 105 R N 0.503 120.984 120.500 -0.031 0.000 2.152 105 R HA -0.103 4.630 4.340 0.656 0.000 0.232 105 R C 1.964 178.243 176.300 -0.036 0.000 1.117 105 R CA 1.342 57.431 56.100 -0.018 0.000 0.981 105 R CB -0.369 29.927 30.300 -0.007 0.000 0.870 105 R HN 0.423 nan 8.270 nan 0.000 0.451 106 Q N -0.694 119.033 119.800 -0.122 0.000 2.360 106 Q HA 0.236 4.969 4.340 0.656 0.000 0.202 106 Q C 0.585 176.492 176.000 -0.156 0.000 0.915 106 Q CA 0.724 56.428 55.803 -0.165 0.000 0.943 106 Q CB 0.583 29.106 28.738 -0.359 0.000 1.064 106 Q HN 0.541 nan 8.270 nan 0.000 0.511 107 G N 1.229 109.985 108.800 -0.075 0.000 2.198 107 G HA2 -0.265 4.089 3.960 0.656 0.000 0.260 107 G HA3 -0.265 4.089 3.960 0.656 0.000 0.260 107 G C 0.550 175.253 174.900 -0.329 0.000 1.025 107 G CA 0.489 45.535 45.100 -0.090 0.000 0.769 107 G HN 0.424 nan 8.290 nan 0.000 0.507 108 L N -0.753 120.292 121.223 -0.297 0.000 2.640 108 L HA 0.621 5.354 4.340 0.656 0.000 0.230 108 L C 1.266 178.016 176.870 -0.200 0.000 1.123 108 L CA 0.722 55.384 54.840 -0.297 0.000 0.900 108 L CB 0.281 42.122 42.059 -0.363 0.000 1.146 108 L HN 0.563 nan 8.230 nan 0.000 0.484 109 A N -0.188 122.536 122.820 -0.160 0.000 2.572 109 A HA 0.629 5.342 4.320 0.656 0.000 0.295 109 A C -1.029 176.535 177.584 -0.033 0.000 1.072 109 A CA -0.632 51.357 52.037 -0.080 0.000 0.691 109 A CB 1.478 20.461 19.000 -0.027 0.000 1.291 109 A HN -0.026 nan 8.150 nan 0.000 0.404 110 K N 0.610 121.006 120.400 -0.008 0.000 2.110 110 K HA 0.551 5.265 4.320 0.656 0.000 0.263 110 K C -0.523 176.134 176.600 0.096 0.000 0.975 110 K CA -0.636 55.704 56.287 0.088 0.000 0.895 110 K CB 1.767 34.293 32.500 0.044 0.000 1.060 110 K HN 0.461 nan 8.250 nan 0.000 0.448 111 V N 2.319 122.303 119.914 0.117 0.000 2.599 111 V HA 0.292 4.806 4.120 0.656 0.000 0.300 111 V C 0.170 176.288 176.094 0.039 0.000 1.034 111 V CA 0.358 62.707 62.300 0.082 0.000 1.115 111 V CB 0.489 32.353 31.823 0.068 0.000 0.934 111 V HN 0.952 nan 8.190 nan 0.000 0.485 112 A N 3.678 126.518 122.820 0.035 0.000 2.586 112 A HA 0.686 5.399 4.320 0.656 0.000 0.291 112 A C -0.922 176.656 177.584 -0.011 0.000 1.062 112 A CA -0.749 51.242 52.037 -0.075 0.000 0.666 112 A CB 0.515 19.467 19.000 -0.080 0.000 1.281 112 A HN 0.972 nan 8.150 nan 0.000 0.421 113 Y N -1.680 118.531 120.300 -0.148 0.000 3.078 113 Y HA -0.166 4.775 4.550 0.652 0.000 0.202 113 Y C 0.221 175.923 175.900 -0.331 0.000 1.322 113 Y CA 0.728 58.643 58.100 -0.309 0.000 1.118 113 Y CB -2.000 36.450 38.460 -0.017 0.000 1.343 113 Y HN 0.570 nan 8.280 nan 0.000 0.499 114 V N 1.572 121.337 119.914 -0.248 0.000 2.304 114 V HA 0.226 4.740 4.120 0.656 0.000 0.262 114 V C 0.115 176.123 176.094 -0.144 0.000 1.061 114 V CA -0.602 61.643 62.300 -0.092 0.000 0.872 114 V CB -0.255 31.542 31.823 -0.043 0.000 1.077 114 V HN 0.201 nan 8.190 nan 0.000 0.480 115 Y N 2.436 122.788 120.300 0.086 0.000 2.361 115 Y HA 0.453 5.394 4.550 0.652 0.000 0.332 115 Y C 0.637 176.568 175.900 0.052 0.000 1.101 115 Y CA -1.096 57.043 58.100 0.066 0.000 1.137 115 Y CB 1.197 39.697 38.460 0.067 0.000 1.207 115 Y HN 0.430 nan 8.280 nan 0.000 0.463 116 K N 1.023 121.546 120.400 0.205 0.000 2.524 116 K HA 0.197 4.910 4.320 0.656 0.000 0.279 116 K C 1.064 177.731 176.600 0.112 0.000 0.993 116 K CA 1.608 57.969 56.287 0.122 0.000 1.030 116 K CB -0.195 32.360 32.500 0.093 0.000 0.891 116 K HN 0.953 nan 8.250 nan 0.000 0.488 117 G N 2.936 111.788 108.800 0.087 0.000 2.205 117 G HA2 -0.265 4.089 3.960 0.656 0.000 0.261 117 G HA3 -0.265 4.089 3.960 0.656 0.000 0.261 117 G C 0.022 174.973 174.900 0.085 0.000 0.980 117 G CA 0.286 45.429 45.100 0.072 0.000 0.632 117 G HN 0.659 nan 8.290 nan 0.000 0.533 118 N N 1.031 119.800 118.700 0.115 0.000 2.696 118 N HA 0.303 5.436 4.740 0.656 0.000 0.308 118 N C 0.305 175.909 175.510 0.157 0.000 1.915 118 N CA 0.131 53.254 53.050 0.122 0.000 0.906 118 N CB 0.377 38.931 38.487 0.112 0.000 1.284 118 N HN 0.604 nan 8.380 nan 0.000 0.488 119 N N -1.707 117.081 118.700 0.146 0.000 2.390 119 N HA 0.054 5.188 4.740 0.656 0.000 0.259 119 N C 0.461 176.035 175.510 0.107 0.000 1.395 119 N CA -0.242 52.899 53.050 0.151 0.000 0.852 119 N CB -0.229 38.323 38.487 0.109 0.000 1.371 119 N HN -0.211 nan 8.380 nan 0.000 0.491 120 T N 0.008 114.599 114.554 0.062 0.000 2.699 120 T HA -0.138 4.606 4.350 0.656 0.000 0.268 120 T C 0.591 175.172 174.700 -0.197 0.000 1.036 120 T CA 1.425 63.443 62.100 -0.138 0.000 1.147 120 T CB -0.297 68.381 68.868 -0.317 0.000 0.862 120 T HN 0.434 nan 8.240 nan 0.000 0.446 121 H N 0.568 119.626 119.070 -0.019 0.000 2.537 121 H HA 0.299 5.354 4.556 0.832 0.000 0.295 121 H C 1.840 177.171 175.328 0.005 0.000 1.054 121 H CA -0.114 55.859 56.048 -0.126 0.000 1.156 121 H CB -0.102 29.395 29.762 -0.442 0.000 1.468 121 H HN 0.584 nan 8.280 nan 0.000 0.551 122 E N 0.890 121.170 120.200 0.132 0.000 2.058 122 E HA -0.190 4.553 4.350 0.656 0.000 0.194 122 E C 1.347 177.988 176.600 0.068 0.000 0.997 122 E CA 1.018 57.481 56.400 0.106 0.000 0.801 122 E CB 0.457 30.204 29.700 0.079 0.000 0.746 122 E HN 0.214 nan 8.360 nan 0.000 0.450 123 Q N 0.345 120.176 119.800 0.052 0.000 2.123 123 Q HA -0.120 4.613 4.340 0.656 0.000 0.199 123 Q C 2.325 178.339 176.000 0.023 0.000 0.966 123 Q CA 0.679 56.500 55.803 0.029 0.000 0.845 123 Q CB -0.470 28.280 28.738 0.020 0.000 0.907 123 Q HN 0.323 nan 8.270 nan 0.000 0.439 124 L N 0.528 121.772 121.223 0.034 0.000 2.013 124 L HA -0.188 4.545 4.340 0.656 0.000 0.212 124 L C 2.070 178.943 176.870 0.005 0.000 1.073 124 L CA 1.650 56.495 54.840 0.009 0.000 0.753 124 L CB -0.600 41.453 42.059 -0.011 0.000 0.890 124 L HN 0.160 nan 8.230 nan 0.000 0.432 125 L N -1.144 120.096 121.223 0.028 0.000 2.093 125 L HA -0.158 4.575 4.340 0.656 0.000 0.208 125 L C 2.740 179.623 176.870 0.022 0.000 1.085 125 L CA 1.153 56.012 54.840 0.032 0.000 0.755 125 L CB -0.651 41.451 42.059 0.072 0.000 0.904 125 L HN 0.275 nan 8.230 nan 0.000 0.435 126 R N 0.396 120.907 120.500 0.018 0.000 2.120 126 R HA -0.185 4.548 4.340 0.656 0.000 0.234 126 R C 2.280 178.563 176.300 -0.028 0.000 1.123 126 R CA 1.135 57.233 56.100 -0.004 0.000 0.975 126 R CB -0.148 30.148 30.300 -0.006 0.000 0.866 126 R HN 0.123 nan 8.270 nan 0.000 0.446 127 K N 1.024 121.411 120.400 -0.022 0.000 2.103 127 K HA 0.002 4.715 4.320 0.656 0.000 0.204 127 K C 1.797 178.374 176.600 -0.039 0.000 1.052 127 K CA 1.426 57.693 56.287 -0.034 0.000 0.945 127 K CB -0.173 32.312 32.500 -0.024 0.000 0.722 127 K HN 0.090 nan 8.250 nan 0.000 0.443 128 A N 0.830 123.635 122.820 -0.025 0.000 1.902 128 A HA -0.184 4.529 4.320 0.656 0.000 0.217 128 A C 2.186 179.753 177.584 -0.027 0.000 1.181 128 A CA 1.853 53.878 52.037 -0.021 0.000 0.623 128 A CB -0.642 18.354 19.000 -0.008 0.000 0.818 128 A HN 0.587 nan 8.150 nan 0.000 0.443 129 E N -0.199 119.986 120.200 -0.024 0.000 2.072 129 E HA -0.095 4.648 4.350 0.656 0.000 0.191 129 E C 2.184 178.660 176.600 -0.206 0.000 0.985 129 E CA 0.913 57.289 56.400 -0.039 0.000 0.801 129 E CB -0.263 29.440 29.700 0.005 0.000 0.750 129 E HN 0.525 nan 8.360 nan 0.000 0.452 130 A N 0.976 123.689 122.820 -0.178 0.000 1.892 130 A HA -0.312 4.401 4.320 0.656 0.000 0.218 130 A C 2.080 179.548 177.584 -0.194 0.000 1.188 130 A CA 2.048 53.959 52.037 -0.210 0.000 0.631 130 A CB -0.687 18.232 19.000 -0.135 0.000 0.822 130 A HN 0.367 nan 8.150 nan 0.000 0.447 131 Q N -0.800 118.925 119.800 -0.124 0.000 2.079 131 Q HA -0.017 4.717 4.340 0.656 0.000 0.200 131 Q C 2.458 178.402 176.000 -0.093 0.000 0.974 131 Q CA 1.287 57.036 55.803 -0.091 0.000 0.840 131 Q CB -0.425 28.282 28.738 -0.052 0.000 0.898 131 Q HN 0.678 nan 8.270 nan 0.000 0.430 132 A N 1.753 124.524 122.820 -0.083 0.000 1.908 132 A HA -0.282 4.431 4.320 0.656 0.000 0.218 132 A C 2.041 179.564 177.584 -0.102 0.000 1.181 132 A CA 1.945 53.975 52.037 -0.013 0.000 0.627 132 A CB -0.486 18.592 19.000 0.130 0.000 0.818 132 A HN 0.262 nan 8.150 nan 0.000 0.445 133 K N -0.408 119.715 120.400 -0.462 0.000 2.103 133 K HA -0.107 4.606 4.320 0.656 0.000 0.204 133 K C 2.087 178.532 176.600 -0.259 0.000 1.052 133 K CA 1.549 57.435 56.287 -0.668 0.000 0.945 133 K CB -0.166 31.651 32.500 -1.139 0.000 0.722 133 K HN 0.388 nan 8.250 nan 0.000 0.443 134 K N 0.896 121.174 120.400 -0.203 0.000 2.032 134 K HA -0.155 4.558 4.320 0.656 0.000 0.209 134 K C 1.442 178.005 176.600 -0.061 0.000 1.048 134 K CA 2.010 58.228 56.287 -0.115 0.000 0.927 134 K CB 0.073 32.515 32.500 -0.097 0.000 0.712 134 K HN 0.258 nan 8.250 nan 0.000 0.441 135 E N 0.633 120.806 120.200 -0.044 0.000 2.516 135 E HA -0.055 4.688 4.350 0.656 0.000 0.199 135 E C -0.424 176.188 176.600 0.020 0.000 1.069 135 E CA 0.138 56.533 56.400 -0.008 0.000 0.876 135 E CB 0.210 29.909 29.700 -0.002 0.000 0.843 135 E HN 0.129 nan 8.360 nan 0.000 0.530 136 K N 0.688 121.109 120.400 0.036 0.000 3.071 136 K HA -0.209 4.504 4.320 0.656 0.000 0.262 136 K C -0.469 176.194 176.600 0.104 0.000 0.977 136 K CA 0.550 56.897 56.287 0.100 0.000 0.721 136 K CB -1.737 30.802 32.500 0.066 0.000 1.293 136 K HN 0.335 nan 8.250 nan 0.000 0.475 137 L N 1.274 122.570 121.223 0.121 0.000 2.367 137 L HA 0.041 4.774 4.340 0.656 0.000 0.275 137 L C 1.607 178.430 176.870 -0.079 0.000 1.129 137 L CA 0.168 55.031 54.840 0.037 0.000 0.839 137 L CB 0.424 42.504 42.059 0.035 0.000 1.133 137 L HN 0.384 nan 8.230 nan 0.000 0.453 138 N N 1.960 120.525 118.700 -0.224 0.000 1.758 138 N HA -0.366 4.767 4.740 0.656 0.000 0.152 138 N C 1.201 176.090 175.510 -1.035 0.000 0.558 138 N CA 2.549 55.195 53.050 -0.674 0.000 1.229 138 N CB -0.752 37.327 38.487 -0.680 0.000 1.337 138 N HN 0.800 nan 8.380 nan 0.000 0.432 139 I N -2.064 117.812 120.570 -1.156 0.000 2.423 139 I HA -0.118 4.446 4.170 0.656 0.000 0.254 139 I C 1.657 177.382 176.117 -0.653 0.000 1.151 139 I CA 1.718 62.483 61.300 -0.892 0.000 1.421 139 I CB -0.646 36.826 38.000 -0.880 0.000 1.079 139 I HN 0.419 nan 8.210 nan 0.000 0.431 140 W N 2.667 123.860 121.300 -0.178 0.000 3.345 140 W HA 0.206 5.256 4.660 0.650 0.000 0.282 140 W C 1.670 178.154 176.519 -0.058 0.000 1.302 140 W CA -0.107 57.183 57.345 -0.092 0.000 1.724 140 W CB -0.268 29.139 29.460 -0.088 0.000 1.104 140 W HN 0.183 nan 8.180 nan 0.000 0.694 141 S N 0.000 115.747 115.700 0.078 0.000 2.498 141 S HA 0.000 4.863 4.470 0.656 0.000 0.327 141 S CA 0.000 58.251 58.200 0.085 0.000 1.107 141 S CB 0.000 63.239 63.200 0.065 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517