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 3kxy_1_D DATA FIRST_RESID 1 DATA SEQUENCE MDLTSKVNRL LAEFAGRIGL PSLSLDEEGM ASLLFDEQVG VTLLLLAERE DATA SEQUENCE RLLLEADVVG IDVLGEGIFR QLASFNRHWH RFDLHFGFDE LTGKVQLYAQ DATA SEQUENCE ILAAQLTLEC FEATLANLLD HAEFWQRLLP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 D N 1.674 122.072 120.400 -0.003 0.000 2.372 2 D HA 0.060 4.700 4.640 -0.000 0.000 0.243 2 D C 0.867 177.165 176.300 -0.004 0.000 1.297 2 D CA -0.494 53.504 54.000 -0.002 0.000 0.958 2 D CB 0.898 41.697 40.800 -0.002 0.000 1.114 2 D HN 0.511 nan 8.370 nan 0.000 0.496 3 L N -0.307 120.914 121.223 -0.003 0.000 2.275 3 L HA -0.081 4.258 4.340 -0.000 0.000 0.215 3 L C 2.039 178.902 176.870 -0.011 0.000 1.119 3 L CA 1.750 56.586 54.840 -0.006 0.000 0.790 3 L CB -0.865 41.193 42.059 -0.001 0.000 0.919 3 L HN 0.535 nan 8.230 nan 0.000 0.443 4 T N -1.582 112.967 114.554 -0.009 0.000 2.857 4 T HA -0.073 4.277 4.350 -0.000 0.000 0.266 4 T C 1.951 176.641 174.700 -0.016 0.000 1.048 4 T CA 1.406 63.499 62.100 -0.012 0.000 1.139 4 T CB -0.086 68.778 68.868 -0.006 0.000 0.874 4 T HN 0.354 nan 8.240 nan 0.000 0.455 5 S N 0.982 116.674 115.700 -0.013 0.000 2.387 5 S HA -0.019 4.451 4.470 -0.000 0.000 0.226 5 S C 1.976 176.564 174.600 -0.020 0.000 1.026 5 S CA 0.839 59.031 58.200 -0.014 0.000 0.972 5 S CB -0.137 63.058 63.200 -0.009 0.000 0.814 5 S HN 0.468 nan 8.310 nan 0.000 0.477 6 K N 1.281 121.668 120.400 -0.021 0.000 2.026 6 K HA -0.079 4.240 4.320 -0.000 0.000 0.208 6 K C 1.892 178.463 176.600 -0.050 0.000 1.048 6 K CA 1.282 57.553 56.287 -0.027 0.000 0.929 6 K CB -0.214 32.273 32.500 -0.021 0.000 0.713 6 K HN 0.158 nan 8.250 nan 0.000 0.439 7 V N 2.084 121.964 119.914 -0.058 0.000 2.358 7 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 7 V C 1.966 178.000 176.094 -0.101 0.000 1.047 7 V CA 1.818 64.058 62.300 -0.099 0.000 1.035 7 V CB -0.651 31.122 31.823 -0.083 0.000 0.658 7 V HN 0.405 nan 8.190 nan 0.000 0.452 8 N N 0.132 118.796 118.700 -0.059 0.000 2.205 8 N HA -0.187 4.552 4.740 -0.000 0.000 0.186 8 N C 1.970 177.458 175.510 -0.037 0.000 1.015 8 N CA 1.416 54.441 53.050 -0.042 0.000 0.862 8 N CB -0.421 38.053 38.487 -0.023 0.000 0.986 8 N HN 0.484 nan 8.380 nan 0.000 0.429 9 R N 0.360 120.838 120.500 -0.037 0.000 2.073 9 R HA -0.034 4.306 4.340 -0.000 0.000 0.229 9 R C 1.790 178.069 176.300 -0.034 0.000 1.120 9 R CA 0.790 56.875 56.100 -0.025 0.000 0.967 9 R CB -0.192 30.097 30.300 -0.019 0.000 0.862 9 R HN 0.019 nan 8.270 nan 0.000 0.436 10 L N 1.146 122.324 121.223 -0.075 0.000 2.017 10 L HA -0.158 4.181 4.340 -0.000 0.000 0.208 10 L C 2.360 179.161 176.870 -0.114 0.000 1.073 10 L CA 1.585 56.356 54.840 -0.116 0.000 0.745 10 L CB -0.637 41.283 42.059 -0.231 0.000 0.894 10 L HN 0.224 nan 8.230 nan 0.000 0.432 11 L N -1.309 119.822 121.223 -0.153 0.000 2.131 11 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 11 L C 2.628 179.544 176.870 0.077 0.000 1.092 11 L CA 1.074 55.879 54.840 -0.058 0.000 0.759 11 L CB -0.853 41.165 42.059 -0.068 0.000 0.903 11 L HN 0.291 nan 8.230 nan 0.000 0.435 12 A N 0.088 122.927 122.820 0.031 0.000 1.877 12 A HA -0.202 4.117 4.320 -0.000 0.000 0.216 12 A C 2.189 179.805 177.584 0.052 0.000 1.186 12 A CA 1.564 53.624 52.037 0.037 0.000 0.620 12 A CB -0.372 18.637 19.000 0.015 0.000 0.822 12 A HN 0.446 nan 8.150 nan 0.000 0.443 13 E N -1.253 118.983 120.200 0.060 0.000 2.031 13 E HA -0.188 4.161 4.350 -0.000 0.000 0.193 13 E C 1.839 178.509 176.600 0.117 0.000 0.994 13 E CA 1.354 57.798 56.400 0.073 0.000 0.800 13 E CB -0.371 29.373 29.700 0.073 0.000 0.752 13 E HN 0.660 nan 8.360 nan 0.000 0.447 14 F N 1.888 121.858 119.950 0.033 0.000 2.120 14 F HA -0.260 4.267 4.527 -0.000 0.000 0.300 14 F C 2.240 178.094 175.800 0.090 0.000 1.095 14 F CA 1.621 59.681 58.000 0.100 0.000 1.249 14 F CB -0.366 38.737 39.000 0.171 0.000 0.995 14 F HN -0.048 nan 8.300 nan 0.000 0.480 15 A N 0.238 123.076 122.820 0.029 0.000 1.933 15 A HA -0.050 4.270 4.320 -0.000 0.000 0.218 15 A C 2.489 179.997 177.584 -0.125 0.000 1.175 15 A CA 1.663 53.649 52.037 -0.086 0.000 0.628 15 A CB -1.805 17.217 19.000 0.035 0.000 0.814 15 A HN 0.539 nan 8.150 nan 0.000 0.444 16 G N -0.368 108.393 108.800 -0.065 0.000 2.402 16 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.216 16 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.216 16 G C 1.740 176.592 174.900 -0.079 0.000 1.162 16 G CA 0.753 45.820 45.100 -0.054 0.000 0.777 16 G HN 0.601 nan 8.290 nan 0.000 0.539 17 R N -0.295 120.145 120.500 -0.100 0.000 2.093 17 R HA 0.176 4.516 4.340 -0.000 0.000 0.224 17 R C 2.222 178.426 176.300 -0.161 0.000 1.101 17 R CA 0.402 56.446 56.100 -0.094 0.000 0.979 17 R CB -0.315 29.960 30.300 -0.041 0.000 0.877 17 R HN 0.234 nan 8.270 nan 0.000 0.441 18 I N 0.134 120.508 120.570 -0.327 0.000 2.500 18 I HA -0.029 4.141 4.170 -0.000 0.000 0.252 18 I C 1.315 177.319 176.117 -0.189 0.000 1.142 18 I CA 1.571 62.666 61.300 -0.342 0.000 1.451 18 I CB -0.471 37.109 38.000 -0.699 0.000 1.093 18 I HN 0.537 nan 8.210 nan 0.000 0.430 19 G N 0.451 109.154 108.800 -0.161 0.000 2.168 19 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.197 19 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.197 19 G C 0.334 175.182 174.900 -0.087 0.000 0.997 19 G CA -0.328 44.714 45.100 -0.097 0.000 0.658 19 G HN 0.248 nan 8.290 nan 0.000 0.513 20 L N 0.741 121.899 121.223 -0.107 0.000 2.416 20 L HA 0.259 4.598 4.340 -0.000 0.000 0.272 20 L C -0.279 176.565 176.870 -0.043 0.000 1.161 20 L CA -1.607 53.191 54.840 -0.070 0.000 0.845 20 L CB 0.977 43.001 42.059 -0.057 0.000 1.119 20 L HN -0.073 nan 8.230 nan 0.000 0.464 21 P HA -0.104 nan 4.420 nan 0.000 0.215 21 P C -0.282 177.012 177.300 -0.010 0.000 1.153 21 P CA 0.904 63.992 63.100 -0.019 0.000 0.853 21 P CB 0.244 31.935 31.700 -0.016 0.000 0.788 22 S N -2.415 113.283 115.700 -0.003 0.000 2.547 22 S HA 0.624 5.094 4.470 -0.000 0.000 0.270 22 S C -1.712 172.904 174.600 0.027 0.000 1.150 22 S CA -0.856 57.350 58.200 0.009 0.000 0.850 22 S CB 1.309 64.513 63.200 0.007 0.000 1.118 22 S HN -0.064 nan 8.310 nan 0.000 0.461 23 L N 1.905 123.152 121.223 0.041 0.000 2.493 23 L HA 0.900 5.240 4.340 -0.000 0.000 0.265 23 L C -0.869 176.025 176.870 0.040 0.000 0.954 23 L CA 0.501 55.379 54.840 0.063 0.000 0.844 23 L CB 1.959 44.097 42.059 0.132 0.000 1.302 23 L HN 1.381 nan 8.230 nan 0.000 0.405 24 S N 3.225 118.943 115.700 0.030 0.000 2.615 24 S HA 0.667 5.137 4.470 -0.000 0.000 0.268 24 S C -1.156 173.451 174.600 0.012 0.000 1.146 24 S CA -1.124 57.084 58.200 0.013 0.000 0.818 24 S CB 0.673 63.878 63.200 0.008 0.000 1.111 24 S HN 0.587 nan 8.310 nan 0.000 0.465 25 L N 1.885 123.110 121.223 0.003 0.000 2.436 25 L HA 0.467 4.807 4.340 -0.000 0.000 0.265 25 L C 0.410 177.286 176.870 0.009 0.000 1.168 25 L CA -0.658 54.186 54.840 0.007 0.000 0.815 25 L CB 0.189 42.248 42.059 0.001 0.000 1.109 25 L HN 0.894 nan 8.230 nan 0.000 0.462 26 D N -0.391 120.016 120.400 0.012 0.000 2.539 26 D HA 0.045 4.685 4.640 -0.000 0.000 0.280 26 D C 0.789 177.094 176.300 0.009 0.000 1.208 26 D CA -0.510 53.496 54.000 0.011 0.000 1.088 26 D CB 0.230 41.038 40.800 0.013 0.000 1.149 26 D HN 0.659 nan 8.370 nan 0.000 0.596 27 E N -0.699 119.506 120.200 0.008 0.000 2.204 27 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 27 E C 1.103 177.708 176.600 0.008 0.000 0.989 27 E CA 0.847 57.251 56.400 0.007 0.000 0.824 27 E CB -0.251 29.453 29.700 0.006 0.000 0.756 27 E HN 0.357 nan 8.360 nan 0.000 0.477 28 E N 0.542 120.748 120.200 0.010 0.000 2.358 28 E HA 0.003 4.353 4.350 -0.000 0.000 0.195 28 E C 1.183 177.792 176.600 0.014 0.000 1.010 28 E CA 0.852 57.259 56.400 0.012 0.000 0.856 28 E CB 0.402 30.111 29.700 0.014 0.000 0.795 28 E HN 0.528 nan 8.360 nan 0.000 0.504 29 G N 1.419 110.227 108.800 0.013 0.000 2.165 29 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.226 29 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.226 29 G C 0.126 175.038 174.900 0.020 0.000 1.035 29 G CA 0.535 45.643 45.100 0.014 0.000 0.744 29 G HN 0.126 nan 8.290 nan 0.000 0.501 30 M N -0.515 119.099 119.600 0.023 0.000 2.761 30 M HA 0.804 5.284 4.480 -0.000 0.000 0.305 30 M C -0.001 176.320 176.300 0.034 0.000 1.235 30 M CA -0.356 54.963 55.300 0.032 0.000 0.850 30 M CB 2.559 35.178 32.600 0.033 0.000 1.744 30 M HN 0.874 nan 8.290 nan 0.000 0.480 31 A N 0.900 123.748 122.820 0.047 0.000 2.517 31 A HA 0.691 5.011 4.320 -0.000 0.000 0.297 31 A C -1.387 176.238 177.584 0.068 0.000 1.050 31 A CA -0.598 51.472 52.037 0.055 0.000 0.694 31 A CB 1.854 20.892 19.000 0.063 0.000 1.277 31 A HN 0.646 nan 8.150 nan 0.000 0.400 32 S N 1.724 117.458 115.700 0.057 0.000 2.482 32 S HA 0.870 5.340 4.470 -0.000 0.000 0.303 32 S C -0.865 173.763 174.600 0.047 0.000 1.091 32 S CA -0.458 57.775 58.200 0.056 0.000 1.057 32 S CB 0.385 63.606 63.200 0.036 0.000 1.031 32 S HN 0.666 nan 8.310 nan 0.000 0.485 33 L N 3.341 124.598 121.223 0.057 0.000 2.393 33 L HA 0.708 5.048 4.340 -0.000 0.000 0.260 33 L C -1.513 175.333 176.870 -0.039 0.000 1.002 33 L CA -1.116 53.708 54.840 -0.026 0.000 0.818 33 L CB 2.089 44.143 42.059 -0.009 0.000 1.369 33 L HN 0.542 nan 8.230 nan 0.000 0.412 34 L N 1.781 122.891 121.223 -0.187 0.000 2.406 34 L HA 0.556 4.896 4.340 -0.000 0.000 0.270 34 L C -1.438 175.319 176.870 -0.188 0.000 0.982 34 L CA 0.068 54.859 54.840 -0.081 0.000 0.843 34 L CB 1.165 43.202 42.059 -0.037 0.000 1.225 34 L HN 0.203 nan 8.230 nan 0.000 0.412 35 F N 4.020 123.994 119.950 0.040 0.000 2.408 35 F HA 0.373 4.900 4.527 -0.000 0.000 0.344 35 F C 0.985 176.802 175.800 0.028 0.000 1.112 35 F CA -0.295 57.729 58.000 0.039 0.000 1.096 35 F CB 0.870 39.896 39.000 0.044 0.000 1.129 35 F HN 0.584 nan 8.300 nan 0.000 0.486 36 D N 1.955 122.452 120.400 0.162 0.000 2.882 36 D HA -0.231 4.409 4.640 -0.000 0.000 0.229 36 D C 0.322 176.663 176.300 0.068 0.000 1.167 36 D CA 1.172 55.234 54.000 0.102 0.000 0.759 36 D CB -0.674 40.193 40.800 0.111 0.000 1.088 36 D HN 0.741 nan 8.370 nan 0.000 0.425 37 E N -2.280 117.951 120.200 0.051 0.000 2.883 37 E HA -0.307 4.043 4.350 -0.000 0.000 0.271 37 E C 1.111 177.738 176.600 0.045 0.000 1.049 37 E CA 1.742 58.163 56.400 0.034 0.000 0.817 37 E CB -1.141 28.572 29.700 0.021 0.000 1.407 37 E HN 0.648 nan 8.360 nan 0.000 0.434 38 Q N -0.916 118.925 119.800 0.068 0.000 2.534 38 Q HA 0.180 4.519 4.340 -0.000 0.000 0.207 38 Q C 0.077 176.124 176.000 0.079 0.000 0.735 38 Q CA 0.808 56.650 55.803 0.064 0.000 0.904 38 Q CB 1.040 29.814 28.738 0.060 0.000 1.294 38 Q HN 0.072 nan 8.270 nan 0.000 0.553 39 V N 1.995 121.979 119.914 0.115 0.000 2.383 39 V HA 0.695 4.815 4.120 -0.000 0.000 0.275 39 V C 0.250 176.446 176.094 0.169 0.000 1.036 39 V CA -0.191 62.183 62.300 0.123 0.000 0.889 39 V CB 0.780 32.669 31.823 0.111 0.000 0.985 39 V HN 0.357 nan 8.190 nan 0.000 0.459 40 G N 3.994 112.862 108.800 0.114 0.000 2.335 40 G HA2 0.578 4.538 3.960 -0.000 0.000 0.316 40 G HA3 0.578 4.538 3.960 -0.000 0.000 0.316 40 G C -0.876 174.090 174.900 0.109 0.000 1.129 40 G CA -0.313 44.855 45.100 0.113 0.000 0.899 40 G HN 0.538 nan 8.290 nan 0.000 0.448 41 V N 1.726 121.738 119.914 0.164 0.000 2.555 41 V HA 0.644 4.763 4.120 -0.000 0.000 0.302 41 V C 0.051 176.210 176.094 0.109 0.000 1.038 41 V CA -0.576 61.805 62.300 0.134 0.000 0.887 41 V CB 2.150 34.103 31.823 0.216 0.000 0.991 41 V HN 0.745 nan 8.190 nan 0.000 0.434 42 T N 5.785 120.382 114.554 0.071 0.000 2.840 42 T HA 0.598 4.948 4.350 -0.000 0.000 0.287 42 T C -0.482 174.265 174.700 0.078 0.000 0.991 42 T CA -0.329 61.814 62.100 0.070 0.000 0.964 42 T CB 0.838 69.737 68.868 0.051 0.000 0.954 42 T HN 0.364 nan 8.240 nan 0.000 0.438 43 L N 3.695 124.973 121.223 0.093 0.000 2.334 43 L HA 0.738 5.078 4.340 -0.000 0.000 0.277 43 L C -0.683 176.233 176.870 0.075 0.000 1.075 43 L CA -1.083 53.817 54.840 0.100 0.000 0.804 43 L CB 1.051 43.186 42.059 0.128 0.000 1.174 43 L HN 0.350 nan 8.230 nan 0.000 0.438 44 L N 3.904 125.171 121.223 0.073 0.000 2.470 44 L HA 0.553 4.893 4.340 -0.000 0.000 0.268 44 L C -1.416 175.484 176.870 0.049 0.000 0.964 44 L CA -0.454 54.420 54.840 0.057 0.000 0.839 44 L CB 1.889 43.985 42.059 0.061 0.000 1.276 44 L HN 0.444 nan 8.230 nan 0.000 0.403 45 L N 5.940 127.183 121.223 0.034 0.000 2.287 45 L HA 0.601 4.940 4.340 -0.000 0.000 0.287 45 L C -1.410 175.473 176.870 0.022 0.000 1.022 45 L CA -0.143 54.712 54.840 0.025 0.000 0.814 45 L CB 1.229 43.295 42.059 0.012 0.000 1.217 45 L HN 0.609 nan 8.230 nan 0.000 0.420 46 L N 6.627 127.864 121.223 0.022 0.000 2.313 46 L HA 0.474 4.813 4.340 -0.000 0.000 0.273 46 L C 1.203 178.082 176.870 0.014 0.000 1.028 46 L CA -0.304 54.547 54.840 0.018 0.000 0.871 46 L CB 1.188 43.259 42.059 0.020 0.000 1.242 46 L HN 0.882 nan 8.230 nan 0.000 0.434 47 A N 1.927 124.753 122.820 0.010 0.000 1.873 47 A HA -0.148 4.172 4.320 -0.000 0.000 0.215 47 A C 2.134 179.722 177.584 0.007 0.000 1.186 47 A CA 1.227 53.269 52.037 0.007 0.000 0.616 47 A CB -0.173 18.830 19.000 0.005 0.000 0.823 47 A HN 0.746 nan 8.150 nan 0.000 0.442 48 E N 0.302 120.506 120.200 0.007 0.000 2.160 48 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 48 E C 1.741 178.345 176.600 0.007 0.000 0.991 48 E CA 1.020 57.424 56.400 0.006 0.000 0.810 48 E CB -0.139 29.564 29.700 0.005 0.000 0.742 48 E HN 0.606 nan 8.360 nan 0.000 0.466 49 R N 0.248 120.754 120.500 0.009 0.000 2.334 49 R HA 0.088 4.428 4.340 -0.000 0.000 0.216 49 R C -0.242 176.066 176.300 0.013 0.000 0.905 49 R CA 0.098 56.205 56.100 0.011 0.000 1.064 49 R CB 0.222 30.529 30.300 0.011 0.000 1.046 49 R HN 0.148 nan 8.270 nan 0.000 0.508 50 E N 1.551 121.759 120.200 0.013 0.000 2.240 50 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 50 E C -0.769 175.843 176.600 0.019 0.000 1.385 50 E CA 0.728 57.136 56.400 0.014 0.000 0.686 50 E CB -1.037 28.670 29.700 0.012 0.000 1.125 50 E HN 0.500 nan 8.360 nan 0.000 0.359 51 R N -0.706 119.808 120.500 0.023 0.000 2.664 51 R HA 0.615 4.955 4.340 -0.000 0.000 0.266 51 R C -1.864 174.459 176.300 0.038 0.000 1.046 51 R CA -1.179 54.941 56.100 0.032 0.000 0.885 51 R CB 0.866 31.188 30.300 0.036 0.000 1.254 51 R HN 0.021 nan 8.270 nan 0.000 0.465 52 L N 2.501 123.755 121.223 0.051 0.000 2.313 52 L HA 0.535 4.875 4.340 -0.000 0.000 0.283 52 L C -1.328 175.590 176.870 0.080 0.000 1.013 52 L CA -0.723 54.155 54.840 0.064 0.000 0.816 52 L CB 1.633 43.739 42.059 0.077 0.000 1.236 52 L HN 0.653 nan 8.230 nan 0.000 0.419 53 L N 5.716 126.988 121.223 0.082 0.000 2.322 53 L HA 0.547 4.887 4.340 -0.000 0.000 0.279 53 L C -1.066 175.863 176.870 0.099 0.000 1.036 53 L CA -0.792 54.105 54.840 0.095 0.000 0.807 53 L CB 1.584 43.701 42.059 0.096 0.000 1.226 53 L HN 0.460 nan 8.230 nan 0.000 0.433 54 L N 2.892 124.169 121.223 0.090 0.000 2.362 54 L HA 0.467 4.807 4.340 -0.000 0.000 0.275 54 L C -0.463 176.425 176.870 0.031 0.000 0.998 54 L CA -0.159 54.713 54.840 0.054 0.000 0.820 54 L CB 1.868 43.929 42.059 0.003 0.000 1.270 54 L HN 0.505 nan 8.230 nan 0.000 0.415 55 E N 2.159 122.359 120.200 0.001 0.000 2.199 55 E HA 0.762 5.112 4.350 -0.000 0.000 0.265 55 E C -1.023 175.498 176.600 -0.132 0.000 0.882 55 E CA -0.849 55.484 56.400 -0.111 0.000 0.759 55 E CB 2.311 31.996 29.700 -0.025 0.000 1.148 55 E HN 0.611 nan 8.360 nan 0.000 0.412 56 A N 3.334 126.017 122.820 -0.229 0.000 2.291 56 A HA 0.394 4.714 4.320 -0.000 0.000 0.311 56 A C -0.971 176.520 177.584 -0.154 0.000 1.224 56 A CA -0.895 51.059 52.037 -0.138 0.000 0.821 56 A CB 0.598 19.530 19.000 -0.114 0.000 1.172 56 A HN 0.534 nan 8.150 nan 0.000 0.494 57 D N 2.276 122.633 120.400 -0.072 0.000 2.348 57 D HA 0.328 4.968 4.640 -0.000 0.000 0.253 57 D C 1.099 177.398 176.300 -0.001 0.000 1.161 57 D CA 0.013 53.987 54.000 -0.043 0.000 0.876 57 D CB 1.484 42.279 40.800 -0.009 0.000 1.160 57 D HN 0.136 nan 8.370 nan 0.000 0.459 58 V N 2.222 122.148 119.914 0.019 0.000 2.502 58 V HA 0.154 4.274 4.120 -0.000 0.000 0.234 58 V C 0.553 176.693 176.094 0.076 0.000 1.072 58 V CA 0.507 62.851 62.300 0.074 0.000 1.094 58 V CB 0.269 32.170 31.823 0.131 0.000 0.761 58 V HN 0.338 nan 8.190 nan 0.000 0.489 59 V N -1.083 118.875 119.914 0.074 0.000 3.048 59 V HA 0.692 4.812 4.120 -0.000 0.000 0.303 59 V C -0.014 176.118 176.094 0.064 0.000 1.214 59 V CA -0.354 61.982 62.300 0.059 0.000 0.984 59 V CB 1.610 33.464 31.823 0.050 0.000 1.054 59 V HN 0.409 nan 8.190 nan 0.000 0.430 60 G N 1.007 109.840 108.800 0.054 0.000 2.503 60 G HA2 0.425 4.385 3.960 -0.000 0.000 0.257 60 G HA3 0.425 4.385 3.960 -0.000 0.000 0.257 60 G C 0.778 175.718 174.900 0.067 0.000 1.214 60 G CA -0.175 44.967 45.100 0.070 0.000 0.839 60 G HN 0.872 nan 8.290 nan 0.000 0.559 61 I N 0.097 120.738 120.570 0.118 0.000 2.493 61 I HA -0.098 4.072 4.170 -0.000 0.000 0.254 61 I C 1.625 177.750 176.117 0.015 0.000 1.160 61 I CA 0.965 62.307 61.300 0.070 0.000 1.445 61 I CB 0.091 38.211 38.000 0.201 0.000 1.086 61 I HN 0.416 nan 8.210 nan 0.000 0.433 62 D N 0.709 121.132 120.400 0.038 0.000 2.087 62 D HA -0.189 4.450 4.640 -0.000 0.000 0.192 62 D C 2.227 178.526 176.300 -0.003 0.000 0.993 62 D CA 2.138 56.150 54.000 0.020 0.000 0.828 62 D CB -0.614 40.203 40.800 0.028 0.000 0.968 62 D HN 0.405 nan 8.370 nan 0.000 0.448 63 V N -0.778 119.135 119.914 -0.002 0.000 2.867 63 V HA -0.053 4.067 4.120 -0.000 0.000 0.260 63 V C 1.087 177.163 176.094 -0.030 0.000 1.099 63 V CA 0.580 62.873 62.300 -0.011 0.000 1.122 63 V CB -0.997 30.824 31.823 -0.004 0.000 0.708 63 V HN 0.006 nan 8.190 nan 0.000 0.490 64 L N 1.396 122.589 121.223 -0.050 0.000 2.375 64 L HA 0.691 5.031 4.340 -0.000 0.000 0.271 64 L C 1.021 177.832 176.870 -0.098 0.000 1.107 64 L CA 0.240 55.025 54.840 -0.092 0.000 0.806 64 L CB 0.653 42.619 42.059 -0.155 0.000 1.146 64 L HN 0.268 nan 8.230 nan 0.000 0.447 65 G N 0.555 109.292 108.800 -0.105 0.000 2.476 65 G HA2 0.328 4.288 3.960 -0.000 0.000 0.286 65 G HA3 0.328 4.288 3.960 -0.000 0.000 0.286 65 G C -0.559 174.263 174.900 -0.130 0.000 1.177 65 G CA -0.332 44.712 45.100 -0.093 0.000 0.870 65 G HN 0.566 nan 8.290 nan 0.000 0.528 66 E N -0.593 119.551 120.200 -0.093 0.000 2.404 66 E HA 0.420 4.770 4.350 -0.000 0.000 0.261 66 E C 1.229 177.771 176.600 -0.096 0.000 1.074 66 E CA 1.186 57.533 56.400 -0.089 0.000 0.917 66 E CB 0.662 30.341 29.700 -0.036 0.000 0.965 66 E HN 1.264 nan 8.360 nan 0.000 0.433 67 G N 3.116 111.865 108.800 -0.087 0.000 2.132 67 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.234 67 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.234 67 G C 0.652 175.444 174.900 -0.181 0.000 0.989 67 G CA 0.302 45.349 45.100 -0.089 0.000 0.676 67 G HN 0.527 nan 8.290 nan 0.000 0.522 68 I N -0.619 119.766 120.570 -0.308 0.000 2.716 68 I HA 0.301 4.470 4.170 -0.000 0.000 0.259 68 I C 2.206 178.005 176.117 -0.529 0.000 1.172 68 I CA 0.823 61.844 61.300 -0.466 0.000 1.478 68 I CB -0.260 37.392 38.000 -0.579 0.000 1.104 68 I HN 0.153 nan 8.210 nan 0.000 0.439 69 F N 0.682 120.467 119.950 -0.276 0.000 2.234 69 F HA -0.058 4.469 4.527 -0.000 0.000 0.299 69 F C 2.632 178.286 175.800 -0.244 0.000 1.087 69 F CA 1.441 59.282 58.000 -0.264 0.000 1.340 69 F CB -0.803 38.053 39.000 -0.241 0.000 1.031 69 F HN 0.020 nan 8.300 nan 0.000 0.500 70 R N 0.567 121.028 120.500 -0.064 0.000 2.092 70 R HA -0.155 4.185 4.340 -0.000 0.000 0.231 70 R C 1.999 178.155 176.300 -0.240 0.000 1.119 70 R CA 1.441 57.476 56.100 -0.109 0.000 0.970 70 R CB -0.241 30.010 30.300 -0.082 0.000 0.864 70 R HN 0.341 nan 8.270 nan 0.000 0.440 71 Q N 0.274 119.830 119.800 -0.406 0.000 2.119 71 Q HA -0.110 4.230 4.340 -0.000 0.000 0.201 71 Q C 2.255 177.536 176.000 -1.197 0.000 0.972 71 Q CA 1.286 56.627 55.803 -0.771 0.000 0.847 71 Q CB 0.008 28.236 28.738 -0.851 0.000 0.903 71 Q HN 0.394 nan 8.270 nan 0.000 0.433 72 L N 0.113 120.832 121.223 -0.841 0.000 2.017 72 L HA -0.197 4.142 4.340 -0.000 0.000 0.208 72 L C 2.542 179.256 176.870 -0.260 0.000 1.073 72 L CA 1.101 55.538 54.840 -0.671 0.000 0.745 72 L CB -0.693 41.168 42.059 -0.331 0.000 0.894 72 L HN 0.212 nan 8.230 nan 0.000 0.432 73 A N -0.965 121.771 122.820 -0.139 0.000 1.933 73 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 73 A C 2.546 180.148 177.584 0.029 0.000 1.175 73 A CA 2.119 54.151 52.037 -0.008 0.000 0.628 73 A CB -0.651 18.342 19.000 -0.012 0.000 0.814 73 A HN 0.375 nan 8.150 nan 0.000 0.444 74 S N -1.268 114.401 115.700 -0.051 0.000 2.368 74 S HA -0.085 4.385 4.470 -0.000 0.000 0.224 74 S C 1.703 176.528 174.600 0.376 0.000 1.029 74 S CA 1.270 59.533 58.200 0.105 0.000 0.988 74 S CB -0.505 62.705 63.200 0.017 0.000 0.838 74 S HN 0.447 nan 8.310 nan 0.000 0.462 75 F N 2.539 122.540 119.950 0.086 0.000 2.216 75 F HA 0.027 4.554 4.527 -0.000 0.000 0.300 75 F C 2.244 178.281 175.800 0.395 0.000 1.085 75 F CA 0.566 58.647 58.000 0.134 0.000 1.326 75 F CB -1.522 37.229 39.000 -0.415 0.000 1.027 75 F HN 0.258 nan 8.300 nan 0.000 0.497 76 N N 0.250 119.249 118.700 0.498 0.000 2.166 76 N HA -0.173 4.567 4.740 -0.000 0.000 0.186 76 N C 2.039 177.789 175.510 0.399 0.000 1.019 76 N CA 0.857 54.188 53.050 0.469 0.000 0.856 76 N CB -0.513 38.159 38.487 0.307 0.000 0.993 76 N HN 0.273 nan 8.380 nan 0.000 0.426 77 R N 0.190 120.873 120.500 0.305 0.000 2.096 77 R HA -0.082 4.258 4.340 -0.000 0.000 0.235 77 R C 1.262 177.655 176.300 0.154 0.000 1.127 77 R CA 1.296 57.485 56.100 0.149 0.000 0.968 77 R CB -0.098 30.218 30.300 0.026 0.000 0.861 77 R HN 0.443 nan 8.270 nan 0.000 0.440 78 H N -2.341 117.002 119.070 0.456 0.000 2.563 78 H HA -0.045 4.511 4.556 -0.000 0.000 0.264 78 H C 0.952 176.645 175.328 0.609 0.000 0.957 78 H CA 0.376 56.717 56.048 0.488 0.000 1.173 78 H CB 0.289 30.394 29.762 0.571 0.000 1.420 78 H HN 0.416 nan 8.280 nan 0.000 0.551 79 W N 0.935 122.538 121.300 0.506 0.000 3.127 79 W HA 0.016 4.676 4.660 -0.001 0.000 0.344 79 W C 1.563 178.321 176.519 0.398 0.000 1.151 79 W CA -0.203 57.484 57.345 0.569 0.000 1.765 79 W CB 0.129 29.942 29.460 0.589 0.000 1.085 79 W HN 0.372 nan 8.180 nan 0.000 0.596 80 H N 0.681 119.931 119.070 0.300 0.000 2.543 80 H HA -0.129 4.427 4.556 -0.000 0.000 0.286 80 H C 2.369 177.690 175.328 -0.011 0.000 1.037 80 H CA 0.888 57.022 56.048 0.143 0.000 1.250 80 H CB 0.352 30.168 29.762 0.090 0.000 1.373 80 H HN 0.090 nan 8.280 nan 0.000 0.580 81 R N 0.032 120.434 120.500 -0.163 0.000 2.153 81 R HA -0.066 4.274 4.340 -0.000 0.000 0.218 81 R C 0.634 176.606 176.300 -0.545 0.000 1.072 81 R CA 0.806 56.621 56.100 -0.476 0.000 0.990 81 R CB 0.037 29.908 30.300 -0.714 0.000 0.889 81 R HN 0.169 nan 8.270 nan 0.000 0.452 82 F N 1.006 120.850 119.950 -0.177 0.000 2.693 82 F HA 0.210 4.737 4.527 -0.000 0.000 0.303 82 F C 0.143 175.865 175.800 -0.129 0.000 1.097 82 F CA -0.186 57.676 58.000 -0.231 0.000 1.330 82 F CB 0.214 38.901 39.000 -0.521 0.000 1.067 82 F HN 0.036 nan 8.300 nan 0.000 0.565 83 D N 1.393 121.840 120.400 0.077 0.000 2.800 83 D HA -0.199 4.440 4.640 -0.000 0.000 0.232 83 D C -0.692 175.704 176.300 0.161 0.000 1.137 83 D CA 0.677 54.741 54.000 0.107 0.000 0.718 83 D CB -1.097 39.733 40.800 0.050 0.000 1.084 83 D HN 0.228 nan 8.370 nan 0.000 0.432 84 L N -0.020 121.349 121.223 0.243 0.000 2.415 84 L HA 0.694 5.034 4.340 -0.000 0.000 0.256 84 L C -0.061 177.015 176.870 0.345 0.000 1.010 84 L CA -1.117 53.846 54.840 0.204 0.000 0.826 84 L CB 2.370 44.489 42.059 0.100 0.000 1.405 84 L HN 0.257 nan 8.230 nan 0.000 0.410 85 H N -1.041 118.098 119.070 0.116 0.000 3.037 85 H HA 0.615 5.170 4.556 -0.000 0.000 0.355 85 H C -1.742 173.601 175.328 0.026 0.000 1.263 85 H CA -0.822 55.314 56.048 0.146 0.000 1.129 85 H CB 1.122 31.006 29.762 0.203 0.000 1.861 85 H HN 0.177 nan 8.280 nan 0.000 0.546 86 F N 0.339 120.418 119.950 0.215 0.000 2.378 86 F HA 0.747 5.274 4.527 -0.000 0.000 0.325 86 F C 1.176 177.198 175.800 0.370 0.000 1.097 86 F CA 0.771 58.859 58.000 0.148 0.000 1.079 86 F CB 1.912 40.912 39.000 -0.001 0.000 1.240 86 F HN 0.952 nan 8.300 nan 0.000 0.519 87 G N 0.279 109.473 108.800 0.657 0.000 2.645 87 G HA2 0.555 4.515 3.960 -0.000 0.000 0.292 87 G HA3 0.555 4.515 3.960 -0.000 0.000 0.292 87 G C -2.499 172.777 174.900 0.628 0.000 1.415 87 G CA -0.585 44.894 45.100 0.632 0.000 0.785 87 G HN 0.388 nan 8.290 nan 0.000 0.483 88 F N 0.485 120.630 119.950 0.324 0.000 2.565 88 F HA 0.647 5.173 4.527 -0.000 0.000 0.313 88 F C -1.483 174.443 175.800 0.209 0.000 1.091 88 F CA -1.277 56.894 58.000 0.285 0.000 0.915 88 F CB 2.705 41.915 39.000 0.351 0.000 1.208 88 F HN 0.331 nan 8.300 nan 0.000 0.453 89 D N 4.361 124.409 120.400 -0.588 0.000 2.460 89 D HA 0.181 4.820 4.640 -0.000 0.000 0.232 89 D C 0.751 176.585 176.300 -0.777 0.000 1.079 89 D CA -0.025 53.702 54.000 -0.455 0.000 0.864 89 D CB 0.942 41.611 40.800 -0.217 0.000 1.048 89 D HN 0.546 nan 8.370 nan 0.000 0.523 90 E N 2.702 122.638 120.200 -0.439 0.000 2.219 90 E HA -0.149 4.201 4.350 -0.000 0.000 0.198 90 E C 1.737 178.257 176.600 -0.132 0.000 0.998 90 E CA 0.734 57.020 56.400 -0.190 0.000 0.818 90 E CB 0.339 30.054 29.700 0.025 0.000 0.741 90 E HN 0.634 nan 8.360 nan 0.000 0.477 91 L N 0.233 121.375 121.223 -0.135 0.000 2.023 91 L HA -0.122 4.218 4.340 -0.000 0.000 0.205 91 L C 2.676 179.503 176.870 -0.071 0.000 1.073 91 L CA 1.823 56.621 54.840 -0.071 0.000 0.745 91 L CB -0.697 41.331 42.059 -0.051 0.000 0.900 91 L HN 0.190 nan 8.230 nan 0.000 0.435 92 T N -3.534 110.952 114.554 -0.113 0.000 3.065 92 T HA 0.176 4.525 4.350 -0.000 0.000 0.252 92 T C 1.338 175.993 174.700 -0.077 0.000 1.099 92 T CA 0.394 62.449 62.100 -0.075 0.000 1.063 92 T CB 0.243 69.074 68.868 -0.062 0.000 0.948 92 T HN 0.461 nan 8.240 nan 0.000 0.506 93 G N 2.112 110.798 108.800 -0.190 0.000 2.295 93 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.287 93 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.287 93 G C -0.332 174.604 174.900 0.060 0.000 1.055 93 G CA -0.153 44.912 45.100 -0.058 0.000 0.922 93 G HN 0.566 nan 8.290 nan 0.000 0.503 94 K N 0.097 120.427 120.400 -0.116 0.000 2.413 94 K HA 0.523 4.843 4.320 -0.000 0.000 0.257 94 K C 0.384 177.067 176.600 0.139 0.000 0.946 94 K CA -0.839 55.478 56.287 0.048 0.000 0.823 94 K CB 2.348 34.846 32.500 -0.003 0.000 1.109 94 K HN 0.096 nan 8.250 nan 0.000 0.427 95 V N 3.508 123.578 119.914 0.260 0.000 2.655 95 V HA 0.052 4.172 4.120 -0.000 0.000 0.300 95 V C 0.337 176.511 176.094 0.133 0.000 1.044 95 V CA 0.106 62.576 62.300 0.283 0.000 1.095 95 V CB 0.475 32.410 31.823 0.188 0.000 0.952 95 V HN 0.629 nan 8.190 nan 0.000 0.485 96 Q N 3.420 123.265 119.800 0.075 0.000 2.421 96 Q HA 0.627 4.967 4.340 -0.000 0.000 0.280 96 Q C -1.425 174.245 176.000 -0.549 0.000 1.085 96 Q CA -0.870 54.762 55.803 -0.285 0.000 0.807 96 Q CB 2.924 31.343 28.738 -0.530 0.000 1.405 96 Q HN 0.567 nan 8.270 nan 0.000 0.419 97 L N 2.192 123.017 121.223 -0.664 0.000 2.282 97 L HA 0.499 4.839 4.340 -0.000 0.000 0.288 97 L C -1.309 175.126 176.870 -0.725 0.000 1.033 97 L CA -0.593 53.825 54.840 -0.704 0.000 0.807 97 L CB 0.554 42.307 42.059 -0.510 0.000 1.209 97 L HN 0.566 nan 8.230 nan 0.000 0.423 98 Y N 2.023 122.061 120.300 -0.436 0.000 2.409 98 Y HA 0.748 5.298 4.550 -0.000 0.000 0.339 98 Y C 0.229 175.977 175.900 -0.254 0.000 1.033 98 Y CA -0.729 57.162 58.100 -0.348 0.000 1.094 98 Y CB 2.041 40.251 38.460 -0.417 0.000 1.210 98 Y HN 0.566 nan 8.280 nan 0.000 0.456 99 A N 2.770 125.618 122.820 0.048 0.000 2.539 99 A HA 0.796 5.116 4.320 -0.000 0.000 0.296 99 A C -1.455 176.184 177.584 0.092 0.000 1.073 99 A CA -0.870 51.206 52.037 0.063 0.000 0.700 99 A CB 1.974 20.979 19.000 0.008 0.000 1.296 99 A HN 0.748 nan 8.150 nan 0.000 0.405 100 Q N 0.610 120.468 119.800 0.096 0.000 2.389 100 Q HA 0.794 5.134 4.340 -0.000 0.000 0.277 100 Q C -1.835 174.208 176.000 0.072 0.000 1.082 100 Q CA -0.684 55.172 55.803 0.088 0.000 0.810 100 Q CB 1.891 30.686 28.738 0.096 0.000 1.374 100 Q HN 0.576 nan 8.270 nan 0.000 0.422 101 I N 3.310 123.922 120.570 0.071 0.000 2.420 101 I HA 0.283 4.453 4.170 -0.000 0.000 0.282 101 I C -0.362 175.789 176.117 0.056 0.000 1.019 101 I CA -0.848 60.492 61.300 0.065 0.000 1.130 101 I CB 1.232 39.283 38.000 0.085 0.000 1.262 101 I HN 0.557 nan 8.210 nan 0.000 0.454 102 L N 4.623 125.874 121.223 0.046 0.000 2.483 102 L HA 0.131 4.471 4.340 -0.000 0.000 0.276 102 L C 1.775 178.664 176.870 0.032 0.000 1.213 102 L CA 0.007 54.869 54.840 0.036 0.000 0.843 102 L CB 0.734 42.812 42.059 0.030 0.000 1.107 102 L HN 0.753 nan 8.230 nan 0.000 0.487 103 A N 2.708 125.543 122.820 0.026 0.000 2.139 103 A HA -0.182 4.138 4.320 -0.000 0.000 0.221 103 A C 2.281 179.877 177.584 0.020 0.000 1.159 103 A CA 1.771 53.820 52.037 0.021 0.000 0.662 103 A CB -0.532 18.477 19.000 0.015 0.000 0.796 103 A HN 0.953 nan 8.150 nan 0.000 0.463 104 A N -0.740 122.092 122.820 0.020 0.000 1.877 104 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 104 A C 1.895 179.492 177.584 0.021 0.000 1.186 104 A CA 1.684 53.731 52.037 0.018 0.000 0.620 104 A CB -0.333 18.677 19.000 0.016 0.000 0.822 104 A HN 0.526 nan 8.150 nan 0.000 0.443 105 Q N -0.953 118.863 119.800 0.026 0.000 2.222 105 Q HA 0.338 4.678 4.340 -0.000 0.000 0.206 105 Q C -0.340 175.684 176.000 0.039 0.000 0.877 105 Q CA -0.244 55.577 55.803 0.029 0.000 0.958 105 Q CB 0.323 29.078 28.738 0.028 0.000 1.075 105 Q HN 0.457 nan 8.270 nan 0.000 0.483 106 L N 2.005 123.251 121.223 0.038 0.000 2.407 106 L HA 0.298 4.637 4.340 -0.000 0.000 0.282 106 L C -0.177 176.718 176.870 0.042 0.000 1.110 106 L CA 0.533 55.401 54.840 0.047 0.000 0.863 106 L CB -0.096 41.982 42.059 0.033 0.000 1.207 106 L HN 0.212 nan 8.230 nan 0.000 0.454 107 T N 1.092 115.684 114.554 0.063 0.000 2.838 107 T HA 0.316 4.666 4.350 -0.000 0.000 0.292 107 T C 0.622 175.380 174.700 0.096 0.000 1.113 107 T CA -0.626 61.509 62.100 0.059 0.000 1.008 107 T CB 0.790 69.690 68.868 0.053 0.000 1.259 107 T HN 0.367 nan 8.240 nan 0.000 0.520 108 L N 0.616 121.893 121.223 0.089 0.000 2.083 108 L HA 0.125 4.465 4.340 -0.000 0.000 0.209 108 L C 2.409 179.393 176.870 0.191 0.000 1.083 108 L CA 2.202 57.126 54.840 0.140 0.000 0.752 108 L CB -1.026 41.103 42.059 0.117 0.000 0.899 108 L HN 0.920 nan 8.230 nan 0.000 0.433 109 E N -1.350 118.926 120.200 0.128 0.000 2.107 109 E HA -0.193 4.156 4.350 -0.000 0.000 0.191 109 E C 2.324 178.977 176.600 0.089 0.000 0.982 109 E CA 1.336 57.800 56.400 0.106 0.000 0.809 109 E CB -0.721 29.022 29.700 0.072 0.000 0.756 109 E HN 0.589 nan 8.360 nan 0.000 0.459 110 C N -0.265 119.090 119.300 0.091 0.000 2.446 110 C HA -0.046 4.414 4.460 -0.000 0.000 0.277 110 C C 2.519 177.554 174.990 0.075 0.000 1.275 110 C CA 0.884 59.944 59.018 0.070 0.000 1.727 110 C CB -1.575 26.207 27.740 0.070 0.000 2.010 110 C HN 0.615 nan 8.230 nan 0.000 0.486 111 F N 2.014 121.948 119.950 -0.026 0.000 2.095 111 F HA -0.119 4.408 4.527 -0.000 0.000 0.298 111 F C 2.252 177.994 175.800 -0.096 0.000 1.104 111 F CA 2.424 60.382 58.000 -0.070 0.000 1.232 111 F CB -0.652 38.289 39.000 -0.098 0.000 0.987 111 F HN 0.338 nan 8.300 nan 0.000 0.475 112 E N 0.297 120.422 120.200 -0.124 0.000 2.106 112 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 112 E C 2.380 178.880 176.600 -0.166 0.000 0.984 112 E CA 0.940 57.228 56.400 -0.187 0.000 0.806 112 E CB -0.437 29.343 29.700 0.134 0.000 0.750 112 E HN 0.522 nan 8.360 nan 0.000 0.458 113 A N 0.854 123.625 122.820 -0.082 0.000 1.930 113 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 113 A C 2.350 179.875 177.584 -0.098 0.000 1.175 113 A CA 1.711 53.712 52.037 -0.060 0.000 0.627 113 A CB -0.723 18.267 19.000 -0.016 0.000 0.815 113 A HN 0.148 nan 8.150 nan 0.000 0.443 114 T N -0.116 114.357 114.554 -0.135 0.000 2.821 114 T HA -0.079 4.270 4.350 -0.000 0.000 0.267 114 T C 1.804 176.376 174.700 -0.214 0.000 1.046 114 T CA 1.412 63.430 62.100 -0.136 0.000 1.139 114 T CB -0.263 68.538 68.868 -0.111 0.000 0.871 114 T HN 0.299 nan 8.240 nan 0.000 0.454 115 L N 1.394 122.387 121.223 -0.383 0.000 2.093 115 L HA 0.201 4.541 4.340 -0.000 0.000 0.208 115 L C 2.544 179.222 176.870 -0.320 0.000 1.085 115 L CA 1.615 56.191 54.840 -0.439 0.000 0.755 115 L CB -0.949 40.667 42.059 -0.739 0.000 0.904 115 L HN 0.196 nan 8.230 nan 0.000 0.435 116 A N -0.525 122.151 122.820 -0.240 0.000 1.930 116 A HA -0.231 4.088 4.320 -0.000 0.000 0.217 116 A C 2.181 179.696 177.584 -0.116 0.000 1.175 116 A CA 1.727 53.662 52.037 -0.171 0.000 0.627 116 A CB -0.859 18.083 19.000 -0.097 0.000 0.815 116 A HN 0.587 nan 8.150 nan 0.000 0.443 117 N N -0.097 118.560 118.700 -0.070 0.000 2.080 117 N HA -0.126 4.614 4.740 -0.000 0.000 0.189 117 N C 1.591 177.151 175.510 0.082 0.000 1.036 117 N CA 1.556 54.626 53.050 0.033 0.000 0.846 117 N CB -0.471 38.046 38.487 0.050 0.000 1.015 117 N HN 0.285 nan 8.380 nan 0.000 0.423 118 L N 0.843 122.054 121.223 -0.019 0.000 2.013 118 L HA -0.073 4.267 4.340 -0.000 0.000 0.212 118 L C 2.088 178.944 176.870 -0.025 0.000 1.073 118 L CA 1.524 56.347 54.840 -0.028 0.000 0.753 118 L CB -0.735 41.261 42.059 -0.104 0.000 0.890 118 L HN 0.277 nan 8.230 nan 0.000 0.432 119 L N -0.892 120.256 121.223 -0.125 0.000 2.131 119 L HA -0.207 4.132 4.340 -0.000 0.000 0.210 119 L C 2.218 179.053 176.870 -0.058 0.000 1.092 119 L CA 1.181 55.929 54.840 -0.153 0.000 0.759 119 L CB -0.777 41.071 42.059 -0.351 0.000 0.903 119 L HN 0.316 nan 8.230 nan 0.000 0.435 120 D N -1.070 119.302 120.400 -0.046 0.000 2.097 120 D HA -0.166 4.474 4.640 -0.000 0.000 0.197 120 D C 2.164 178.429 176.300 -0.058 0.000 0.984 120 D CA 1.231 55.184 54.000 -0.079 0.000 0.826 120 D CB -0.167 40.543 40.800 -0.150 0.000 0.973 120 D HN 0.393 nan 8.370 nan 0.000 0.460 121 H N 0.214 119.310 119.070 0.043 0.000 2.363 121 H HA 0.105 4.661 4.556 -0.000 0.000 0.301 121 H C 2.037 177.560 175.328 0.326 0.000 1.074 121 H CA 1.100 57.264 56.048 0.194 0.000 1.354 121 H CB 0.092 30.022 29.762 0.280 0.000 1.397 121 H HN 0.066 nan 8.280 nan 0.000 0.516 122 A N 1.220 124.219 122.820 0.300 0.000 1.908 122 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 122 A C 2.272 179.975 177.584 0.199 0.000 1.181 122 A CA 1.796 53.968 52.037 0.225 0.000 0.627 122 A CB -0.454 18.594 19.000 0.080 0.000 0.818 122 A HN 0.476 nan 8.150 nan 0.000 0.445 123 E N -1.639 118.639 120.200 0.130 0.000 2.204 123 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 123 E C 1.626 178.273 176.600 0.078 0.000 0.989 123 E CA 0.977 57.426 56.400 0.082 0.000 0.824 123 E CB -0.181 29.544 29.700 0.040 0.000 0.756 123 E HN 0.654 nan 8.360 nan 0.000 0.477 124 F N -0.857 119.051 119.950 -0.070 0.000 2.293 124 F HA -0.045 4.482 4.527 -0.000 0.000 0.297 124 F C 1.214 176.863 175.800 -0.251 0.000 1.089 124 F CA 1.116 58.987 58.000 -0.216 0.000 1.377 124 F CB -0.171 38.614 39.000 -0.358 0.000 1.051 124 F HN 0.046 nan 8.300 nan 0.000 0.511 125 W N 0.671 121.941 121.300 -0.050 0.000 2.576 125 W HA 0.034 4.694 4.660 -0.000 0.000 0.270 125 W C 2.317 178.758 176.519 -0.129 0.000 1.255 125 W CA 0.500 57.761 57.345 -0.141 0.000 1.314 125 W CB -0.507 28.998 29.460 0.076 0.000 1.101 125 W HN -0.041 nan 8.180 nan 0.000 0.595 126 Q N 0.330 120.207 119.800 0.129 0.000 2.364 126 Q HA -0.148 4.191 4.340 -0.000 0.000 0.209 126 Q C 1.672 177.661 176.000 -0.018 0.000 0.977 126 Q CA 1.086 56.926 55.803 0.062 0.000 0.885 126 Q CB -0.184 28.588 28.738 0.057 0.000 0.941 126 Q HN 0.403 nan 8.270 nan 0.000 0.464 127 R N -0.564 119.869 120.500 -0.112 0.000 2.290 127 R HA 0.149 4.489 4.340 -0.000 0.000 0.197 127 R C 1.129 177.311 176.300 -0.196 0.000 0.913 127 R CA 0.230 56.236 56.100 -0.157 0.000 1.040 127 R CB 0.546 30.722 30.300 -0.207 0.000 0.992 127 R HN 0.142 nan 8.270 nan 0.000 0.500 128 L N 0.674 121.770 121.223 -0.212 0.000 2.959 128 L HA 0.360 4.699 4.340 -0.000 0.000 0.259 128 L C -0.468 176.391 176.870 -0.018 0.000 1.185 128 L CA 0.008 54.743 54.840 -0.176 0.000 0.998 128 L CB 0.574 42.419 42.059 -0.358 0.000 1.337 128 L HN 0.008 nan 8.230 nan 0.000 0.555 129 L N 0.717 121.946 121.223 0.010 0.000 2.491 129 L HA 0.475 4.815 4.340 -0.000 0.000 0.267 129 L C -2.366 174.509 176.870 0.008 0.000 0.971 129 L CA -1.477 53.383 54.840 0.032 0.000 0.857 129 L CB 2.068 44.171 42.059 0.073 0.000 1.226 129 L HN -0.127 nan 8.230 nan 0.000 0.408 130 P HA 0.000 nan 4.420 nan 0.000 0.216 130 P CA 0.000 63.094 63.100 -0.009 0.000 0.800 130 P CB 0.000 31.689 31.700 -0.018 0.000 0.726