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 2pvo_1_C DATA FIRST_RESID 11 DATA SEQUENCE EAIVGKVTEV NKDTFWPIVK AAGDKPVVLD MFTQWCGPSK AMAPKYEKLA DATA SEQUENCE EEYLDVIFLK LDCNQENKTL AKELGIRVVP TFKILKENSV VGEVTGAKYD DATA SEQUENCE KLLEAIQAAR S 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 11 E HA 0.000 nan 4.350 nan 0.000 0.291 11 E C 0.000 176.609 176.600 0.016 0.000 1.382 11 E CA 0.000 56.406 56.400 0.010 0.000 0.976 11 E CB 0.000 29.708 29.700 0.013 0.000 0.812 12 A N 1.815 124.645 122.820 0.016 0.000 2.351 12 A HA 0.604 4.924 4.320 0.000 0.000 0.257 12 A C 0.296 177.898 177.584 0.030 0.000 1.087 12 A CA -0.390 51.664 52.037 0.028 0.000 0.798 12 A CB 0.067 19.088 19.000 0.035 0.000 1.033 12 A HN 0.325 nan 8.150 nan 0.000 0.488 13 I N 2.448 123.040 120.570 0.036 0.000 2.436 13 I HA 0.102 4.272 4.170 0.000 0.000 0.289 13 I C 0.069 176.211 176.117 0.042 0.000 1.083 13 I CA -0.285 61.034 61.300 0.032 0.000 1.372 13 I CB 0.559 38.575 38.000 0.027 0.000 1.408 13 I HN 0.318 nan 8.210 nan 0.000 0.516 14 V N 5.522 125.459 119.914 0.038 0.000 3.096 14 V HA 0.203 4.323 4.120 0.000 0.000 0.306 14 V C 1.450 177.570 176.094 0.044 0.000 1.088 14 V CA 0.577 62.909 62.300 0.052 0.000 1.129 14 V CB 0.756 32.604 31.823 0.042 0.000 1.014 14 V HN 1.132 nan 8.190 nan 0.000 0.486 15 G N 1.388 110.223 108.800 0.059 0.000 2.175 15 G HA2 -0.221 3.739 3.960 0.000 0.000 0.265 15 G HA3 -0.221 3.739 3.960 0.000 0.000 0.265 15 G C 0.136 175.019 174.900 -0.029 0.000 0.979 15 G CA 0.644 45.750 45.100 0.010 0.000 0.663 15 G HN 0.592 nan 8.290 nan 0.000 0.533 16 K N -0.915 119.486 120.400 0.002 0.000 2.509 16 K HA 0.617 4.937 4.320 0.000 0.000 0.266 16 K C -0.560 176.056 176.600 0.026 0.000 0.987 16 K CA -0.842 55.434 56.287 -0.018 0.000 0.868 16 K CB 2.314 34.813 32.500 -0.002 0.000 1.421 16 K HN 0.089 nan 8.250 nan 0.000 0.444 17 V N 2.152 122.076 119.914 0.017 0.000 2.385 17 V HA 0.211 4.331 4.120 0.000 0.000 0.269 17 V C -0.218 175.947 176.094 0.117 0.000 1.043 17 V CA -0.196 62.166 62.300 0.104 0.000 0.906 17 V CB 1.075 32.973 31.823 0.126 0.000 0.995 17 V HN 0.681 nan 8.190 nan 0.000 0.467 18 T N 4.779 119.420 114.554 0.146 0.000 2.767 18 T HA 0.338 4.688 4.350 0.000 0.000 0.284 18 T C -0.137 174.647 174.700 0.141 0.000 0.973 18 T CA -0.422 61.749 62.100 0.118 0.000 0.996 18 T CB 1.258 70.184 68.868 0.097 0.000 0.927 18 T HN 0.798 nan 8.240 nan 0.000 0.456 19 E N 2.914 123.188 120.200 0.122 0.000 2.229 19 E HA 0.443 4.793 4.350 0.000 0.000 0.283 19 E C -0.002 176.664 176.600 0.111 0.000 1.030 19 E CA -0.748 55.735 56.400 0.138 0.000 0.836 19 E CB 0.590 30.370 29.700 0.134 0.000 1.068 19 E HN 0.525 nan 8.360 nan 0.000 0.401 20 V N 1.909 121.891 119.914 0.113 0.000 3.229 20 V HA 0.707 4.827 4.120 0.000 0.000 0.310 20 V C -0.737 175.387 176.094 0.049 0.000 1.206 20 V CA -0.558 61.797 62.300 0.091 0.000 1.051 20 V CB 1.725 33.632 31.823 0.140 0.000 1.183 20 V HN 0.959 nan 8.190 nan 0.000 0.466 21 N N -1.559 117.167 118.700 0.043 0.000 3.204 21 N HA 0.381 5.121 4.740 0.000 0.000 0.285 21 N C 0.323 175.845 175.510 0.020 0.000 1.536 21 N CA -0.469 52.585 53.050 0.008 0.000 0.832 21 N CB 1.014 39.510 38.487 0.015 0.000 1.645 21 N HN 0.783 nan 8.380 nan 0.000 0.586 22 K N -1.398 119.007 120.400 0.007 0.000 2.211 22 K HA -0.116 4.204 4.320 0.000 0.000 0.204 22 K C -0.217 176.443 176.600 0.100 0.000 1.047 22 K CA 1.560 57.871 56.287 0.040 0.000 0.935 22 K CB -0.241 32.277 32.500 0.031 0.000 0.728 22 K HN 0.461 nan 8.250 nan 0.000 0.452 23 D N 0.787 121.235 120.400 0.081 0.000 2.339 23 D HA -0.013 4.627 4.640 0.000 0.000 0.217 23 D C 1.125 177.483 176.300 0.097 0.000 1.050 23 D CA 1.238 55.294 54.000 0.092 0.000 0.856 23 D CB 0.867 41.705 40.800 0.063 0.000 0.922 23 D HN 0.569 nan 8.370 nan 0.000 0.518 24 T N -3.214 111.398 114.554 0.098 0.000 2.986 24 T HA 0.026 4.376 4.350 0.000 0.000 0.264 24 T C 1.556 176.303 174.700 0.079 0.000 0.964 24 T CA -0.418 61.731 62.100 0.083 0.000 0.895 24 T CB -0.321 68.585 68.868 0.063 0.000 1.163 24 T HN -0.075 nan 8.240 nan 0.000 0.517 25 F N 1.601 121.494 119.950 -0.096 0.000 2.014 25 F HA 0.094 4.622 4.527 0.000 0.000 0.295 25 F C 1.771 177.424 175.800 -0.244 0.000 1.145 25 F CA 1.254 59.108 58.000 -0.243 0.000 1.178 25 F CB -0.629 38.104 39.000 -0.445 0.000 0.972 25 F HN 0.182 nan 8.300 nan 0.000 0.476 26 W N 0.494 121.769 121.300 -0.042 0.000 2.364 26 W HA -0.127 4.533 4.660 -0.000 0.000 0.281 26 W C -0.679 175.748 176.519 -0.154 0.000 1.219 26 W CA 0.738 57.977 57.345 -0.176 0.000 1.220 26 W CB -1.817 27.657 29.460 0.024 0.000 1.127 26 W HN 0.163 nan 8.180 nan 0.000 0.556 27 P HA -0.123 nan 4.420 nan 0.000 0.217 27 P C 1.434 178.728 177.300 -0.010 0.000 1.154 27 P CA 1.464 64.599 63.100 0.058 0.000 0.841 27 P CB -0.093 31.641 31.700 0.058 0.000 0.788 28 I N -0.975 119.554 120.570 -0.068 0.000 2.226 28 I HA -0.191 3.979 4.170 0.000 0.000 0.245 28 I C 2.055 178.086 176.117 -0.145 0.000 1.100 28 I CA 1.284 62.528 61.300 -0.094 0.000 1.374 28 I CB -0.572 37.368 38.000 -0.100 0.000 1.057 28 I HN -0.178 nan 8.210 nan 0.000 0.413 29 V N 0.823 120.574 119.914 -0.272 0.000 2.270 29 V HA -0.293 3.827 4.120 0.000 0.000 0.245 29 V C 2.338 178.390 176.094 -0.069 0.000 1.043 29 V CA 1.828 63.974 62.300 -0.256 0.000 1.014 29 V CB -0.766 30.788 31.823 -0.448 0.000 0.645 29 V HN 0.415 nan 8.190 nan 0.000 0.447 30 K N 0.700 121.101 120.400 0.002 0.000 2.585 30 K HA -0.022 4.298 4.320 0.000 0.000 0.194 30 K C 1.273 177.873 176.600 0.000 0.000 1.037 30 K CA 0.991 57.293 56.287 0.026 0.000 0.964 30 K CB -0.110 32.419 32.500 0.048 0.000 0.787 30 K HN 0.494 nan 8.250 nan 0.000 0.488 31 A N -0.538 122.271 122.820 -0.018 0.000 2.589 31 A HA 0.413 4.733 4.320 0.000 0.000 0.283 31 A C 1.200 178.772 177.584 -0.021 0.000 1.187 31 A CA 0.161 52.189 52.037 -0.015 0.000 0.957 31 A CB 0.426 19.419 19.000 -0.011 0.000 1.175 31 A HN 0.279 nan 8.150 nan 0.000 0.532 32 A N -1.265 121.536 122.820 -0.030 0.000 2.095 32 A HA 0.464 4.784 4.320 0.000 0.000 0.212 32 A C 1.934 179.505 177.584 -0.021 0.000 1.162 32 A CA 1.370 53.388 52.037 -0.032 0.000 0.753 32 A CB -0.584 18.386 19.000 -0.051 0.000 0.840 32 A HN 1.831 nan 8.150 nan 0.000 0.468 33 G N 0.229 109.019 108.800 -0.016 0.000 2.815 33 G HA2 -0.414 3.546 3.960 0.000 0.000 0.326 33 G HA3 -0.414 3.546 3.960 0.000 0.000 0.326 33 G C 0.742 175.634 174.900 -0.014 0.000 1.191 33 G CA 0.775 45.868 45.100 -0.012 0.000 0.965 33 G HN 0.365 nan 8.290 nan 0.000 0.564 34 D N 1.364 121.756 120.400 -0.014 0.000 2.301 34 D HA 0.106 4.746 4.640 0.000 0.000 0.206 34 D C 1.114 177.400 176.300 -0.023 0.000 0.979 34 D CA 0.485 54.476 54.000 -0.016 0.000 0.874 34 D CB 0.153 40.946 40.800 -0.012 0.000 0.968 34 D HN 0.362 nan 8.370 nan 0.000 0.510 35 K N 2.013 122.398 120.400 -0.025 0.000 2.447 35 K HA 0.122 4.442 4.320 0.000 0.000 0.281 35 K C -2.472 174.094 176.600 -0.056 0.000 1.031 35 K CA -0.821 55.445 56.287 -0.035 0.000 1.019 35 K CB 0.639 33.124 32.500 -0.025 0.000 0.918 35 K HN -0.055 nan 8.250 nan 0.000 0.476 36 P HA 0.078 nan 4.420 nan 0.000 0.275 36 P C -0.956 176.256 177.300 -0.147 0.000 1.228 36 P CA -0.471 62.571 63.100 -0.097 0.000 0.786 36 P CB 0.888 32.524 31.700 -0.107 0.000 0.927 37 V N 3.338 123.176 119.914 -0.127 0.000 2.547 37 V HA 0.397 4.517 4.120 0.000 0.000 0.299 37 V C 0.018 176.027 176.094 -0.142 0.000 1.040 37 V CA -0.561 61.649 62.300 -0.151 0.000 0.913 37 V CB 2.045 33.804 31.823 -0.108 0.000 0.992 37 V HN 0.211 nan 8.190 nan 0.000 0.449 38 V N 5.204 124.997 119.914 -0.202 0.000 2.540 38 V HA 0.516 4.636 4.120 0.000 0.000 0.302 38 V C -0.694 175.499 176.094 0.165 0.000 1.035 38 V CA -0.634 61.625 62.300 -0.068 0.000 0.873 38 V CB 1.703 33.362 31.823 -0.272 0.000 0.992 38 V HN 0.635 nan 8.190 nan 0.000 0.428 39 L N 3.909 125.270 121.223 0.231 0.000 2.333 39 L HA 0.665 5.005 4.340 0.000 0.000 0.280 39 L C -0.565 176.411 176.870 0.177 0.000 1.004 39 L CA -0.010 54.960 54.840 0.218 0.000 0.820 39 L CB 1.557 43.687 42.059 0.119 0.000 1.247 39 L HN 0.727 nan 8.230 nan 0.000 0.416 40 D N 6.230 126.687 120.400 0.095 0.000 2.396 40 D HA 0.272 4.912 4.640 0.000 0.000 0.225 40 D C -0.892 175.359 176.300 -0.083 0.000 1.121 40 D CA -0.136 53.754 54.000 -0.184 0.000 0.853 40 D CB 0.683 41.185 40.800 -0.497 0.000 1.043 40 D HN 0.586 nan 8.370 nan 0.000 0.500 41 M N 5.117 124.584 119.600 -0.222 0.000 2.055 41 M HA 0.278 4.758 4.480 0.000 0.000 0.347 41 M C -0.574 175.675 176.300 -0.086 0.000 1.123 41 M CA -0.838 54.379 55.300 -0.138 0.000 1.035 41 M CB 0.546 33.019 32.600 -0.210 0.000 1.484 41 M HN 0.286 nan 8.290 nan 0.000 0.428 42 F N 0.394 120.200 119.950 -0.239 0.000 2.782 42 F HA 0.991 5.518 4.527 0.000 0.000 0.366 42 F C -0.420 175.291 175.800 -0.148 0.000 1.171 42 F CA -1.120 56.758 58.000 -0.204 0.000 1.064 42 F CB 0.895 39.776 39.000 -0.198 0.000 1.449 42 F HN 0.416 nan 8.300 nan 0.000 0.520 43 T N -2.188 112.309 114.554 -0.096 0.000 2.916 43 T HA 0.265 4.615 4.350 0.000 0.000 0.305 43 T C 0.005 174.699 174.700 -0.010 0.000 1.119 43 T CA -0.717 61.271 62.100 -0.186 0.000 1.008 43 T CB 1.945 70.767 68.868 -0.078 0.000 1.129 43 T HN 0.621 nan 8.240 nan 0.000 0.480 44 Q N 0.449 120.157 119.800 -0.153 0.000 2.170 44 Q HA -0.023 4.317 4.340 0.000 0.000 0.203 44 Q C -0.045 175.551 176.000 -0.673 0.000 0.976 44 Q CA 1.600 57.171 55.803 -0.386 0.000 0.858 44 Q CB -0.050 28.350 28.738 -0.564 0.000 0.907 44 Q HN 0.876 nan 8.270 nan 0.000 0.433 45 W N -0.424 120.905 121.300 0.049 0.000 2.159 45 W HA 0.278 4.938 4.660 -0.000 0.000 0.375 45 W C -0.494 176.043 176.519 0.030 0.000 0.794 45 W CA -0.826 56.541 57.345 0.036 0.000 2.716 45 W CB 0.565 30.036 29.460 0.018 0.000 1.583 45 W HN -0.084 nan 8.180 nan 0.000 0.702 46 C N 1.017 120.400 119.300 0.139 0.000 2.291 46 C HA 0.625 5.085 4.460 0.000 0.000 0.322 46 C C 1.895 176.934 174.990 0.083 0.000 1.205 46 C CA 0.232 59.314 59.018 0.107 0.000 1.495 46 C CB -0.559 27.222 27.740 0.067 0.000 2.127 46 C HN 0.738 nan 8.230 nan 0.000 0.452 47 G N 7.255 116.110 108.800 0.092 0.000 2.802 47 G HA2 -0.235 3.725 3.960 0.000 0.000 0.222 47 G HA3 -0.235 3.725 3.960 0.000 0.000 0.222 47 G C -0.180 174.752 174.900 0.054 0.000 1.248 47 G CA 1.721 46.865 45.100 0.073 0.000 0.787 47 G HN 0.677 nan 8.290 nan 0.000 0.643 48 P HA -0.224 nan 4.420 nan 0.000 0.217 48 P C 2.162 179.495 177.300 0.055 0.000 1.158 48 P CA 2.486 65.619 63.100 0.055 0.000 0.887 48 P CB -0.428 31.305 31.700 0.055 0.000 0.792 49 S N -0.187 115.537 115.700 0.040 0.000 2.359 49 S HA -0.222 4.248 4.470 0.000 0.000 0.223 49 S C 2.171 176.770 174.600 -0.001 0.000 1.039 49 S CA 1.843 60.054 58.200 0.019 0.000 1.042 49 S CB -0.892 62.327 63.200 0.033 0.000 0.915 49 S HN -0.020 nan 8.310 nan 0.000 0.439 50 K N 1.164 121.563 120.400 -0.001 0.000 2.152 50 K HA -0.044 4.276 4.320 0.000 0.000 0.206 50 K C 2.143 178.744 176.600 0.001 0.000 1.048 50 K CA 1.462 57.737 56.287 -0.020 0.000 0.933 50 K CB -0.910 31.587 32.500 -0.004 0.000 0.721 50 K HN 0.459 nan 8.250 nan 0.000 0.447 51 A N 0.789 123.624 122.820 0.026 0.000 1.930 51 A HA -0.118 4.202 4.320 0.000 0.000 0.217 51 A C 2.153 179.766 177.584 0.048 0.000 1.175 51 A CA 1.341 53.398 52.037 0.032 0.000 0.627 51 A CB -0.276 18.749 19.000 0.042 0.000 0.815 51 A HN 0.235 nan 8.150 nan 0.000 0.443 52 M N -0.618 119.030 119.600 0.081 0.000 2.254 52 M HA 0.001 4.481 4.480 0.000 0.000 0.265 52 M C 2.488 178.864 176.300 0.128 0.000 1.066 52 M CA 1.092 56.478 55.300 0.142 0.000 1.123 52 M CB -1.510 31.225 32.600 0.224 0.000 1.388 52 M HN 0.487 nan 8.290 nan 0.000 0.425 53 A N 1.692 124.537 122.820 0.042 0.000 1.882 53 A HA -0.221 4.099 4.320 0.000 0.000 0.220 53 A C -0.252 177.367 177.584 0.058 0.000 1.253 53 A CA 2.335 54.378 52.037 0.009 0.000 0.664 53 A CB -2.379 16.579 19.000 -0.070 0.000 0.838 53 A HN 0.303 nan 8.150 nan 0.000 0.460 54 P HA -0.161 nan 4.420 nan 0.000 0.214 54 P C 1.318 178.625 177.300 0.012 0.000 1.163 54 P CA 1.864 64.964 63.100 -0.001 0.000 0.889 54 P CB -0.111 31.576 31.700 -0.021 0.000 0.790 55 K N -2.189 118.237 120.400 0.044 0.000 2.209 55 K HA -0.171 4.149 4.320 0.000 0.000 0.204 55 K C 2.173 178.882 176.600 0.181 0.000 1.048 55 K CA 0.969 57.310 56.287 0.091 0.000 0.940 55 K CB -0.511 32.041 32.500 0.086 0.000 0.729 55 K HN 0.133 nan 8.250 nan 0.000 0.451 56 Y N 1.878 122.198 120.300 0.033 0.000 2.263 56 Y HA -0.122 4.428 4.550 0.000 0.000 0.292 56 Y C 1.639 177.463 175.900 -0.127 0.000 1.130 56 Y CA 1.324 59.418 58.100 -0.010 0.000 1.179 56 Y CB 0.176 38.670 38.460 0.057 0.000 0.998 56 Y HN 0.079 nan 8.280 nan 0.000 0.532 57 E N -0.092 120.056 120.200 -0.086 0.000 2.017 57 E HA -0.210 4.140 4.350 0.000 0.000 0.193 57 E C 2.069 178.486 176.600 -0.306 0.000 0.997 57 E CA 1.248 57.525 56.400 -0.205 0.000 0.804 57 E CB -0.104 29.541 29.700 -0.091 0.000 0.757 57 E HN 0.164 nan 8.360 nan 0.000 0.448 58 K N 0.829 121.107 120.400 -0.204 0.000 2.173 58 K HA -0.164 4.156 4.320 0.000 0.000 0.207 58 K C 2.146 178.549 176.600 -0.328 0.000 1.046 58 K CA 0.909 57.069 56.287 -0.213 0.000 0.929 58 K CB -0.485 31.939 32.500 -0.127 0.000 0.720 58 K HN 0.232 nan 8.250 nan 0.000 0.453 59 L N 0.098 121.069 121.223 -0.420 0.000 2.046 59 L HA -0.180 4.160 4.340 0.000 0.000 0.208 59 L C 2.494 178.817 176.870 -0.911 0.000 1.077 59 L CA 1.235 55.736 54.840 -0.565 0.000 0.747 59 L CB -0.596 41.116 42.059 -0.579 0.000 0.896 59 L HN 0.128 nan 8.230 nan 0.000 0.432 60 A N 0.064 122.138 122.820 -1.244 0.000 1.883 60 A HA -0.237 4.083 4.320 0.000 0.000 0.217 60 A C 2.089 179.439 177.584 -0.391 0.000 1.186 60 A CA 1.775 53.222 52.037 -0.983 0.000 0.624 60 A CB -0.496 18.113 19.000 -0.650 0.000 0.822 60 A HN 0.480 nan 8.150 nan 0.000 0.444 61 E N -0.332 119.667 120.200 -0.335 0.000 2.204 61 E HA -0.179 4.171 4.350 0.000 0.000 0.194 61 E C 1.852 178.319 176.600 -0.221 0.000 0.989 61 E CA 1.260 57.533 56.400 -0.211 0.000 0.824 61 E CB -0.147 29.446 29.700 -0.178 0.000 0.756 61 E HN 0.773 nan 8.360 nan 0.000 0.477 62 E N -0.104 119.893 120.200 -0.338 0.000 2.140 62 E HA -0.045 4.305 4.350 0.000 0.000 0.191 62 E C -0.045 176.280 176.600 -0.458 0.000 0.973 62 E CA 0.433 56.567 56.400 -0.443 0.000 0.829 62 E CB 0.184 29.507 29.700 -0.629 0.000 0.781 62 E HN 0.209 nan 8.360 nan 0.000 0.466 63 Y N 1.282 121.554 120.300 -0.047 0.000 2.931 63 Y HA 0.223 4.773 4.550 0.000 0.000 0.330 63 Y C 0.892 176.852 175.900 0.101 0.000 1.115 63 Y CA -0.394 57.741 58.100 0.058 0.000 1.283 63 Y CB 0.157 38.709 38.460 0.155 0.000 1.215 63 Y HN -0.041 nan 8.280 nan 0.000 0.534 64 L N 1.128 122.446 121.223 0.157 0.000 2.549 64 L HA -0.090 4.250 4.340 0.000 0.000 0.229 64 L C 0.709 177.649 176.870 0.116 0.000 1.158 64 L CA 0.806 55.712 54.840 0.110 0.000 0.842 64 L CB -0.091 41.999 42.059 0.052 0.000 0.952 64 L HN 0.517 nan 8.230 nan 0.000 0.452 65 D N -0.623 119.863 120.400 0.142 0.000 2.738 65 D HA 0.218 4.858 4.640 0.000 0.000 0.246 65 D C -0.170 176.166 176.300 0.061 0.000 1.270 65 D CA -0.097 53.954 54.000 0.084 0.000 0.833 65 D CB 0.408 41.247 40.800 0.064 0.000 1.040 65 D HN -0.076 nan 8.370 nan 0.000 0.487 66 V N 0.754 120.723 119.914 0.091 0.000 2.737 66 V HA 0.165 4.285 4.120 0.000 0.000 0.298 66 V C -0.642 175.426 176.094 -0.043 0.000 1.163 66 V CA -0.875 61.406 62.300 -0.030 0.000 0.925 66 V CB 1.853 33.618 31.823 -0.095 0.000 1.037 66 V HN -0.026 nan 8.190 nan 0.000 0.433 67 I N 5.419 125.921 120.570 -0.114 0.000 2.452 67 I HA 0.291 4.461 4.170 0.000 0.000 0.287 67 I C -0.291 175.727 176.117 -0.165 0.000 1.079 67 I CA 0.658 61.928 61.300 -0.050 0.000 1.387 67 I CB 0.068 38.043 38.000 -0.042 0.000 1.404 67 I HN 0.332 nan 8.210 nan 0.000 0.522 68 F N 7.044 127.001 119.950 0.012 0.000 2.415 68 F HA 0.585 5.112 4.527 -0.000 0.000 0.348 68 F C 0.089 175.963 175.800 0.124 0.000 1.119 68 F CA -0.387 57.633 58.000 0.035 0.000 1.069 68 F CB 0.763 39.659 39.000 -0.173 0.000 1.124 68 F HN 0.162 nan 8.300 nan 0.000 0.472 69 L N 3.501 124.935 121.223 0.351 0.000 2.283 69 L HA 0.696 5.036 4.340 0.000 0.000 0.259 69 L C -0.918 176.168 176.870 0.361 0.000 1.027 69 L CA -1.236 53.785 54.840 0.302 0.000 0.828 69 L CB 2.559 44.754 42.059 0.227 0.000 1.380 69 L HN 0.499 nan 8.230 nan 0.000 0.425 70 K N 0.838 121.399 120.400 0.268 0.000 2.498 70 K HA 0.712 5.032 4.320 0.000 0.000 0.254 70 K C -1.926 174.841 176.600 0.278 0.000 0.933 70 K CA -0.808 55.635 56.287 0.260 0.000 0.806 70 K CB 2.844 35.457 32.500 0.188 0.000 1.301 70 K HN 0.352 nan 8.250 nan 0.000 0.432 71 L N 2.030 123.417 121.223 0.274 0.000 2.372 71 L HA 0.353 4.693 4.340 0.000 0.000 0.274 71 L C -1.170 175.512 176.870 -0.312 0.000 0.988 71 L CA -0.198 54.649 54.840 0.012 0.000 0.833 71 L CB 1.649 43.618 42.059 -0.150 0.000 1.236 71 L HN 0.772 nan 8.230 nan 0.000 0.410 72 D N 3.880 123.993 120.400 -0.478 0.000 2.358 72 D HA 0.056 4.696 4.640 0.000 0.000 0.258 72 D C -0.376 175.597 176.300 -0.546 0.000 1.223 72 D CA 0.000 53.436 54.000 -0.941 0.000 0.886 72 D CB 0.925 41.428 40.800 -0.494 0.000 1.120 72 D HN 0.672 nan 8.370 nan 0.000 0.482 73 C N 5.551 124.520 119.300 -0.552 0.000 2.882 73 C HA 0.124 4.584 4.460 0.000 0.000 0.492 73 C C 0.722 175.577 174.990 -0.224 0.000 1.279 73 C CA -0.912 57.918 59.018 -0.313 0.000 1.551 73 C CB -2.461 25.121 27.740 -0.263 0.000 2.037 73 C HN 0.536 nan 8.230 nan 0.000 0.625 74 N N 0.477 119.055 118.700 -0.203 0.000 2.452 74 N HA 0.125 4.865 4.740 0.000 0.000 0.296 74 N C 0.626 176.082 175.510 -0.090 0.000 1.304 74 N CA -0.432 52.541 53.050 -0.129 0.000 0.956 74 N CB 0.246 38.666 38.487 -0.112 0.000 1.106 74 N HN 0.343 nan 8.380 nan 0.000 0.555 75 Q N -1.378 118.386 119.800 -0.060 0.000 2.425 75 Q HA 0.030 4.370 4.340 0.000 0.000 0.204 75 Q C 1.086 177.063 176.000 -0.038 0.000 0.933 75 Q CA 0.301 56.078 55.803 -0.043 0.000 0.939 75 Q CB 0.091 28.813 28.738 -0.027 0.000 1.044 75 Q HN 0.711 nan 8.270 nan 0.000 0.513 76 E N 0.825 120.999 120.200 -0.044 0.000 2.170 76 E HA -0.058 4.292 4.350 0.000 0.000 0.191 76 E C 0.758 177.334 176.600 -0.039 0.000 0.981 76 E CA 0.537 56.917 56.400 -0.034 0.000 0.830 76 E CB 0.412 30.093 29.700 -0.031 0.000 0.775 76 E HN 0.237 nan 8.360 nan 0.000 0.470 77 N N 1.137 119.800 118.700 -0.062 0.000 2.273 77 N HA -0.002 4.738 4.740 0.000 0.000 0.231 77 N C 0.794 176.261 175.510 -0.072 0.000 1.134 77 N CA 0.095 53.103 53.050 -0.070 0.000 0.856 77 N CB 0.633 39.057 38.487 -0.105 0.000 1.068 77 N HN 0.280 nan 8.380 nan 0.000 0.510 78 K N 0.377 120.743 120.400 -0.057 0.000 2.113 78 K HA -0.179 4.141 4.320 0.000 0.000 0.208 78 K C 1.866 178.442 176.600 -0.039 0.000 1.047 78 K CA 1.947 58.203 56.287 -0.051 0.000 0.928 78 K CB -0.647 31.831 32.500 -0.037 0.000 0.716 78 K HN 0.060 nan 8.250 nan 0.000 0.446 79 T N -0.172 114.368 114.554 -0.023 0.000 2.821 79 T HA -0.091 4.259 4.350 0.000 0.000 0.267 79 T C 1.887 176.588 174.700 0.001 0.000 1.046 79 T CA 0.867 62.965 62.100 -0.004 0.000 1.139 79 T CB -0.201 68.674 68.868 0.013 0.000 0.871 79 T HN 0.226 nan 8.240 nan 0.000 0.454 80 L N 1.763 122.976 121.223 -0.016 0.000 2.072 80 L HA 0.403 4.743 4.340 0.000 0.000 0.205 80 L C 2.870 179.691 176.870 -0.082 0.000 1.079 80 L CA 1.731 56.554 54.840 -0.029 0.000 0.752 80 L CB -1.378 40.630 42.059 -0.085 0.000 0.906 80 L HN 0.343 nan 8.230 nan 0.000 0.436 81 A N -0.438 122.318 122.820 -0.107 0.000 1.948 81 A HA -0.293 4.027 4.320 0.000 0.000 0.220 81 A C 2.485 180.024 177.584 -0.075 0.000 1.177 81 A CA 2.180 54.145 52.037 -0.121 0.000 0.636 81 A CB -0.656 18.272 19.000 -0.120 0.000 0.815 81 A HN 0.525 nan 8.150 nan 0.000 0.449 82 K N -0.461 119.913 120.400 -0.044 0.000 2.103 82 K HA -0.137 4.184 4.320 0.000 0.000 0.204 82 K C 2.072 178.673 176.600 0.001 0.000 1.052 82 K CA 1.323 57.597 56.287 -0.021 0.000 0.945 82 K CB -0.132 32.361 32.500 -0.013 0.000 0.722 82 K HN 0.652 nan 8.250 nan 0.000 0.443 83 E N 0.678 120.891 120.200 0.021 0.000 2.051 83 E HA -0.193 4.157 4.350 0.000 0.000 0.192 83 E C 2.019 178.665 176.600 0.077 0.000 0.991 83 E CA 1.050 57.490 56.400 0.068 0.000 0.799 83 E CB 0.017 29.798 29.700 0.134 0.000 0.748 83 E HN 0.290 nan 8.360 nan 0.000 0.449 84 L N -0.419 120.823 121.223 0.032 0.000 2.023 84 L HA 0.091 4.431 4.340 0.000 0.000 0.205 84 L C 1.011 177.881 176.870 0.001 0.000 1.073 84 L CA 0.752 55.601 54.840 0.014 0.000 0.745 84 L CB -0.254 41.734 42.059 -0.119 0.000 0.900 84 L HN 0.391 nan 8.230 nan 0.000 0.435 85 G N 0.882 109.665 108.800 -0.029 0.000 3.448 85 G HA2 -0.058 3.902 3.960 0.000 0.000 0.685 85 G HA3 -0.058 3.902 3.960 0.000 0.000 0.685 85 G C -1.121 173.753 174.900 -0.044 0.000 1.151 85 G CA -0.461 44.625 45.100 -0.025 0.000 1.023 85 G HN 0.147 nan 8.290 nan 0.000 0.499 86 I N 2.185 122.724 120.570 -0.051 0.000 2.842 86 I HA 0.712 4.882 4.170 0.000 0.000 0.297 86 I C 0.014 176.100 176.117 -0.051 0.000 1.380 86 I CA -1.399 59.864 61.300 -0.062 0.000 1.018 86 I CB 1.774 39.716 38.000 -0.096 0.000 1.311 86 I HN 0.561 nan 8.210 nan 0.000 0.439 87 R N 3.425 123.898 120.500 -0.045 0.000 2.716 87 R HA 0.287 4.627 4.340 0.000 0.000 0.186 87 R C -0.508 175.771 176.300 -0.035 0.000 0.830 87 R CA 0.429 56.509 56.100 -0.034 0.000 1.059 87 R CB 0.466 30.753 30.300 -0.021 0.000 1.531 87 R HN 0.419 nan 8.270 nan 0.000 0.633 88 V N 2.127 122.019 119.914 -0.036 0.000 2.644 88 V HA 0.443 4.563 4.120 0.000 0.000 0.295 88 V C 0.271 176.330 176.094 -0.058 0.000 1.053 88 V CA -0.685 61.596 62.300 -0.032 0.000 0.987 88 V CB 2.185 33.998 31.823 -0.018 0.000 1.006 88 V HN -0.203 nan 8.190 nan 0.000 0.472 89 V N 5.146 125.031 119.914 -0.048 0.000 2.588 89 V HA 0.479 4.599 4.120 0.000 0.000 0.304 89 V C -2.109 173.955 176.094 -0.051 0.000 1.042 89 V CA -1.272 60.985 62.300 -0.071 0.000 0.877 89 V CB 2.345 34.139 31.823 -0.048 0.000 0.996 89 V HN 0.847 nan 8.190 nan 0.000 0.425 90 P HA 0.498 nan 4.420 nan 0.000 0.279 90 P C -0.773 176.300 177.300 -0.378 0.000 1.276 90 P CA -0.294 62.641 63.100 -0.274 0.000 0.801 90 P CB 1.484 32.954 31.700 -0.383 0.000 1.127 91 T N 0.446 114.645 114.554 -0.590 0.000 3.071 91 T HA 0.483 4.833 4.350 0.000 0.000 0.311 91 T C -1.023 173.319 174.700 -0.596 0.000 1.042 91 T CA -0.093 61.745 62.100 -0.438 0.000 1.028 91 T CB 0.231 68.978 68.868 -0.202 0.000 1.068 91 T HN 0.107 nan 8.240 nan 0.000 0.451 92 F N 3.076 123.016 119.950 -0.017 0.000 2.411 92 F HA 0.563 5.090 4.527 0.000 0.000 0.352 92 F C 0.659 176.463 175.800 0.007 0.000 1.123 92 F CA -1.221 56.775 58.000 -0.007 0.000 1.044 92 F CB 1.058 40.069 39.000 0.019 0.000 1.135 92 F HN 0.002 nan 8.300 nan 0.000 0.461 93 K N 4.374 124.860 120.400 0.143 0.000 2.130 93 K HA 0.592 4.912 4.320 0.000 0.000 0.268 93 K C -0.483 176.195 176.600 0.130 0.000 0.983 93 K CA -0.408 55.945 56.287 0.110 0.000 0.893 93 K CB 2.066 34.606 32.500 0.066 0.000 1.066 93 K HN 0.624 nan 8.250 nan 0.000 0.450 94 I N 4.155 124.784 120.570 0.100 0.000 2.418 94 I HA 0.267 4.437 4.170 0.000 0.000 0.287 94 I C -0.799 175.355 176.117 0.060 0.000 1.008 94 I CA -1.070 60.266 61.300 0.059 0.000 1.104 94 I CB 1.041 39.058 38.000 0.027 0.000 1.264 94 I HN 0.151 nan 8.210 nan 0.000 0.438 95 L N 6.531 127.783 121.223 0.048 0.000 2.330 95 L HA 0.604 4.944 4.340 0.000 0.000 0.271 95 L C -0.258 176.620 176.870 0.014 0.000 1.013 95 L CA -0.556 54.321 54.840 0.062 0.000 0.816 95 L CB 1.454 43.568 42.059 0.092 0.000 1.287 95 L HN 0.437 nan 8.230 nan 0.000 0.435 96 K N 1.859 122.274 120.400 0.025 0.000 2.695 96 K HA 0.346 4.666 4.320 0.000 0.000 0.255 96 K C -1.392 175.218 176.600 0.016 0.000 1.016 96 K CA -0.343 55.946 56.287 0.002 0.000 0.928 96 K CB 0.778 33.273 32.500 -0.009 0.000 1.235 96 K HN 0.684 nan 8.250 nan 0.000 0.467 97 E N 3.498 123.706 120.200 0.012 0.000 2.276 97 E HA -0.204 4.146 4.350 0.000 0.000 0.222 97 E C -0.681 175.939 176.600 0.033 0.000 1.229 97 E CA 0.262 56.671 56.400 0.015 0.000 0.684 97 E CB -1.101 28.603 29.700 0.007 0.000 1.198 97 E HN 0.923 nan 8.360 nan 0.000 0.400 98 N N -1.461 117.275 118.700 0.059 0.000 2.778 98 N HA -0.207 4.533 4.740 0.000 0.000 0.249 98 N C -0.652 174.942 175.510 0.141 0.000 1.069 98 N CA 1.919 55.028 53.050 0.098 0.000 0.831 98 N CB -1.069 37.430 38.487 0.020 0.000 1.142 98 N HN 0.687 nan 8.380 nan 0.000 0.573 99 S N -2.504 113.290 115.700 0.156 0.000 2.537 99 S HA 0.506 4.976 4.470 0.000 0.000 0.271 99 S C -0.328 174.376 174.600 0.174 0.000 1.148 99 S CA -0.895 57.412 58.200 0.178 0.000 0.868 99 S CB 2.554 65.801 63.200 0.079 0.000 1.115 99 S HN -0.030 nan 8.310 nan 0.000 0.461 100 V N 2.735 122.778 119.914 0.214 0.000 2.540 100 V HA 0.186 4.306 4.120 0.000 0.000 0.297 100 V C 1.399 177.553 176.094 0.099 0.000 1.024 100 V CA 0.729 63.127 62.300 0.164 0.000 1.105 100 V CB 0.900 32.827 31.823 0.173 0.000 0.938 100 V HN 1.255 nan 8.190 nan 0.000 0.482 101 V N 2.278 122.236 119.914 0.074 0.000 3.562 101 V HA 0.739 4.859 4.120 0.000 0.000 0.270 101 V C 0.572 176.690 176.094 0.039 0.000 1.418 101 V CA 0.953 63.281 62.300 0.047 0.000 1.033 101 V CB 0.405 32.246 31.823 0.030 0.000 0.820 101 V HN 0.955 nan 8.190 nan 0.000 0.441 102 G N -0.235 108.593 108.800 0.047 0.000 2.608 102 G HA2 0.618 4.578 3.960 0.000 0.000 0.291 102 G HA3 0.618 4.578 3.960 0.000 0.000 0.291 102 G C -1.990 172.946 174.900 0.060 0.000 1.425 102 G CA -0.086 45.039 45.100 0.043 0.000 0.787 102 G HN 0.395 nan 8.290 nan 0.000 0.484 103 E N -1.044 119.193 120.200 0.062 0.000 2.390 103 E HA 0.576 4.926 4.350 0.000 0.000 0.280 103 E C -2.021 174.638 176.600 0.099 0.000 0.992 103 E CA -0.678 55.773 56.400 0.086 0.000 0.790 103 E CB 2.750 32.490 29.700 0.066 0.000 1.248 103 E HN 0.453 nan 8.360 nan 0.000 0.447 104 V N 2.264 122.276 119.914 0.163 0.000 2.612 104 V HA 0.380 4.500 4.120 0.000 0.000 0.301 104 V C -0.459 175.784 176.094 0.249 0.000 1.059 104 V CA -0.611 61.806 62.300 0.194 0.000 0.886 104 V CB 1.744 33.691 31.823 0.207 0.000 1.007 104 V HN 0.792 nan 8.190 nan 0.000 0.426 105 T N 0.866 115.508 114.554 0.147 0.000 2.779 105 T HA 0.883 5.233 4.350 0.000 0.000 0.280 105 T C 0.113 174.879 174.700 0.110 0.000 0.987 105 T CA 0.057 62.210 62.100 0.088 0.000 0.966 105 T CB 1.441 70.331 68.868 0.036 0.000 0.933 105 T HN 2.023 nan 8.240 nan 0.000 0.442 106 G N 1.086 109.948 108.800 0.104 0.000 2.497 106 G HA2 0.428 4.388 3.960 0.000 0.000 0.686 106 G HA3 0.428 4.388 3.960 0.000 0.000 0.686 106 G C -0.204 174.830 174.900 0.223 0.000 1.288 106 G CA -0.515 44.656 45.100 0.119 0.000 0.899 106 G HN 1.550 nan 8.290 nan 0.000 0.608 107 A N 0.431 123.356 122.820 0.176 0.000 3.056 107 A HA 0.616 4.936 4.320 0.000 0.000 0.274 107 A C 0.594 178.285 177.584 0.178 0.000 1.661 107 A CA 0.183 52.347 52.037 0.212 0.000 1.363 107 A CB -0.444 18.644 19.000 0.146 0.000 1.139 107 A HN 0.576 nan 8.150 nan 0.000 0.598 108 K N 1.059 121.568 120.400 0.180 0.000 2.404 108 K HA 0.238 4.559 4.320 0.000 0.000 0.257 108 K C -0.049 176.609 176.600 0.096 0.000 1.026 108 K CA -0.475 55.888 56.287 0.126 0.000 0.951 108 K CB 0.941 33.499 32.500 0.096 0.000 1.203 108 K HN 0.517 nan 8.250 nan 0.000 0.446 109 Y N 3.999 124.306 120.300 0.012 0.000 2.114 109 Y HA -0.307 4.243 4.550 -0.000 0.000 0.284 109 Y C 2.087 177.982 175.900 -0.009 0.000 1.143 109 Y CA 2.409 60.504 58.100 -0.009 0.000 1.135 109 Y CB 0.187 38.650 38.460 0.005 0.000 0.980 109 Y HN 0.733 nan 8.280 nan 0.000 0.499 110 D N -0.339 120.144 120.400 0.138 0.000 2.133 110 D HA -0.218 4.422 4.640 0.000 0.000 0.195 110 D C 1.625 177.903 176.300 -0.037 0.000 0.997 110 D CA 1.508 55.540 54.000 0.053 0.000 0.840 110 D CB -0.305 40.547 40.800 0.086 0.000 0.947 110 D HN 0.262 nan 8.370 nan 0.000 0.452 111 K N 0.455 120.840 120.400 -0.025 0.000 1.967 111 K HA -0.042 4.279 4.320 0.000 0.000 0.212 111 K C 2.391 178.932 176.600 -0.098 0.000 1.044 111 K CA 0.278 56.544 56.287 -0.036 0.000 0.942 111 K CB -1.288 31.216 32.500 0.007 0.000 0.726 111 K HN 0.190 nan 8.250 nan 0.000 0.440 112 L N 1.762 122.890 121.223 -0.157 0.000 2.085 112 L HA -0.231 4.109 4.340 0.000 0.000 0.218 112 L C 2.181 178.912 176.870 -0.231 0.000 1.080 112 L CA 1.560 56.242 54.840 -0.264 0.000 0.776 112 L CB -0.825 40.922 42.059 -0.520 0.000 0.891 112 L HN 0.195 nan 8.230 nan 0.000 0.437 113 L N -0.143 120.908 121.223 -0.287 0.000 1.988 113 L HA -0.173 4.167 4.340 0.000 0.000 0.207 113 L C 2.563 179.341 176.870 -0.152 0.000 1.071 113 L CA 2.267 56.954 54.840 -0.254 0.000 0.744 113 L CB -1.136 40.705 42.059 -0.364 0.000 0.893 113 L HN 0.550 nan 8.230 nan 0.000 0.433 114 E N -0.033 120.099 120.200 -0.113 0.000 2.219 114 E HA -0.209 4.141 4.350 0.000 0.000 0.198 114 E C 1.921 178.475 176.600 -0.076 0.000 0.998 114 E CA 1.584 57.939 56.400 -0.075 0.000 0.818 114 E CB -0.367 29.306 29.700 -0.045 0.000 0.741 114 E HN 0.559 nan 8.360 nan 0.000 0.477 115 A N 0.510 123.283 122.820 -0.080 0.000 1.898 115 A HA -0.071 4.249 4.320 0.000 0.000 0.216 115 A C 2.334 179.869 177.584 -0.083 0.000 1.181 115 A CA 1.404 53.403 52.037 -0.063 0.000 0.620 115 A CB -0.569 18.402 19.000 -0.049 0.000 0.819 115 A HN 0.364 nan 8.150 nan 0.000 0.442 116 I N -0.540 119.963 120.570 -0.113 0.000 2.163 116 I HA -0.261 3.909 4.170 0.000 0.000 0.240 116 I C 2.599 178.606 176.117 -0.183 0.000 1.081 116 I CA 1.163 62.377 61.300 -0.144 0.000 1.353 116 I CB -0.456 37.460 38.000 -0.139 0.000 1.054 116 I HN 0.337 nan 8.210 nan 0.000 0.407 117 Q N 0.631 120.313 119.800 -0.197 0.000 2.248 117 Q HA -0.223 4.117 4.340 0.000 0.000 0.208 117 Q C 2.346 178.273 176.000 -0.122 0.000 0.984 117 Q CA 1.825 57.515 55.803 -0.188 0.000 0.875 117 Q CB -0.411 28.242 28.738 -0.142 0.000 0.910 117 Q HN 0.608 nan 8.270 nan 0.000 0.433 118 A N 0.634 123.397 122.820 -0.094 0.000 1.929 118 A HA 0.030 4.350 4.320 0.000 0.000 0.216 118 A C 2.298 179.842 177.584 -0.066 0.000 1.176 118 A CA 1.466 53.464 52.037 -0.065 0.000 0.628 118 A CB -0.406 18.565 19.000 -0.048 0.000 0.816 118 A HN 0.358 nan 8.150 nan 0.000 0.444 119 A N 0.193 122.964 122.820 -0.082 0.000 1.897 119 A HA -0.076 4.244 4.320 0.000 0.000 0.215 119 A C 1.954 179.489 177.584 -0.083 0.000 1.181 119 A CA 1.015 53.006 52.037 -0.077 0.000 0.620 119 A CB -0.394 18.553 19.000 -0.089 0.000 0.821 119 A HN 0.499 nan 8.150 nan 0.000 0.443 120 R N 0.688 121.121 120.500 -0.112 0.000 2.362 120 R HA 0.173 4.513 4.340 0.000 0.000 0.204 120 R C 0.264 176.521 176.300 -0.071 0.000 1.088 120 R CA 0.377 56.416 56.100 -0.102 0.000 1.121 120 R CB -0.684 29.523 30.300 -0.155 0.000 0.954 120 R HN 0.422 nan 8.270 nan 0.000 0.478 121 S N 0.000 115.664 115.700 -0.061 0.000 2.498 121 S HA 0.000 4.470 4.470 0.000 0.000 0.327 121 S CA 0.000 58.174 58.200 -0.043 0.000 1.107 121 S CB 0.000 63.181 63.200 -0.031 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517