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 1w40_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVDFAFELRA AQDTGKIVMG ARKSIQYAKM GGAKLIIVAR NARPDIKEDI DATA SEQUENCE EYYARLSGIP VYEFEGTSVE LGTLLGRPHT VSALAVVDPG ESRILALG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.324 176.300 0.040 0.000 1.140 0 M CA 0.000 55.319 55.300 0.031 0.000 0.988 0 M CB 0.000 32.621 32.600 0.036 0.000 1.302 1 V N 3.359 123.303 119.914 0.050 0.000 2.521 1 V HA 0.120 4.050 4.120 -0.317 0.000 0.286 1 V C -0.013 176.142 176.094 0.101 0.000 1.034 1 V CA 0.234 62.572 62.300 0.063 0.000 1.045 1 V CB 0.824 32.670 31.823 0.039 0.000 0.974 1 V HN 0.667 nan 8.190 nan 0.000 0.480 2 D N 4.068 124.540 120.400 0.120 0.000 2.393 2 D HA 0.068 4.518 4.640 -0.317 0.000 0.232 2 D C 0.644 177.057 176.300 0.188 0.000 1.192 2 D CA -0.274 53.823 54.000 0.161 0.000 0.882 2 D CB 0.548 41.437 40.800 0.147 0.000 1.038 2 D HN 0.420 nan 8.370 nan 0.000 0.499 3 F N 4.284 124.281 119.950 0.078 0.000 2.043 3 F HA -0.256 4.078 4.527 -0.322 0.000 0.297 3 F C 2.096 177.912 175.800 0.028 0.000 1.121 3 F CA 2.221 60.247 58.000 0.043 0.000 1.199 3 F CB -0.253 38.821 39.000 0.123 0.000 0.968 3 F HN 0.447 nan 8.300 nan 0.000 0.478 4 A N -0.101 122.813 122.820 0.156 0.000 1.892 4 A HA -0.278 3.851 4.320 -0.317 0.000 0.218 4 A C 2.183 179.730 177.584 -0.062 0.000 1.188 4 A CA 1.956 54.009 52.037 0.026 0.000 0.631 4 A CB -1.706 17.391 19.000 0.161 0.000 0.822 4 A HN 0.600 nan 8.150 nan 0.000 0.447 5 F N 0.687 120.583 119.950 -0.090 0.000 2.113 5 F HA -0.087 4.254 4.527 -0.310 0.000 0.297 5 F C 2.198 177.914 175.800 -0.141 0.000 1.103 5 F CA 1.962 59.907 58.000 -0.091 0.000 1.248 5 F CB -0.074 38.898 39.000 -0.047 0.000 0.999 5 F HN 0.205 nan 8.300 nan 0.000 0.475 6 E N 0.409 120.483 120.200 -0.211 0.000 2.208 6 E HA -0.144 4.016 4.350 -0.317 0.000 0.193 6 E C 2.179 178.527 176.600 -0.420 0.000 0.988 6 E CA 0.811 57.018 56.400 -0.322 0.000 0.828 6 E CB -0.673 28.956 29.700 -0.118 0.000 0.763 6 E HN 0.439 nan 8.360 nan 0.000 0.478 7 L N 1.232 122.140 121.223 -0.526 0.000 2.027 7 L HA -0.100 4.049 4.340 -0.317 0.000 0.206 7 L C 2.493 179.127 176.870 -0.393 0.000 1.074 7 L CA 1.717 56.228 54.840 -0.548 0.000 0.745 7 L CB -0.314 41.246 42.059 -0.831 0.000 0.898 7 L HN -0.092 nan 8.230 nan 0.000 0.433 8 R N -0.723 119.549 120.500 -0.381 0.000 2.091 8 R HA -0.154 3.995 4.340 -0.317 0.000 0.238 8 R C 2.201 178.293 176.300 -0.347 0.000 1.136 8 R CA 1.394 57.307 56.100 -0.313 0.000 0.959 8 R CB -0.445 29.695 30.300 -0.267 0.000 0.856 8 R HN 0.550 nan 8.270 nan 0.000 0.437 9 A N 0.343 122.860 122.820 -0.506 0.000 1.972 9 A HA -0.127 4.002 4.320 -0.317 0.000 0.219 9 A C 2.244 179.659 177.584 -0.280 0.000 1.169 9 A CA 1.714 53.478 52.037 -0.456 0.000 0.635 9 A CB -0.590 18.031 19.000 -0.632 0.000 0.810 9 A HN 0.514 nan 8.150 nan 0.000 0.446 10 A N -0.981 121.680 122.820 -0.266 0.000 1.897 10 A HA -0.150 3.980 4.320 -0.317 0.000 0.215 10 A C 2.166 179.651 177.584 -0.164 0.000 1.181 10 A CA 1.600 53.521 52.037 -0.193 0.000 0.620 10 A CB -0.519 18.365 19.000 -0.193 0.000 0.821 10 A HN 0.635 nan 8.150 nan 0.000 0.443 11 Q N -0.536 119.155 119.800 -0.180 0.000 2.084 11 Q HA -0.220 3.929 4.340 -0.317 0.000 0.202 11 Q C 0.995 176.922 176.000 -0.121 0.000 0.978 11 Q CA 1.897 57.614 55.803 -0.145 0.000 0.844 11 Q CB -0.065 28.583 28.738 -0.149 0.000 0.898 11 Q HN 0.599 nan 8.270 nan 0.000 0.426 12 D N -1.141 119.179 120.400 -0.135 0.000 2.240 12 D HA -0.052 4.398 4.640 -0.317 0.000 0.206 12 D C 1.637 177.883 176.300 -0.090 0.000 0.963 12 D CA 1.691 55.627 54.000 -0.107 0.000 0.863 12 D CB 0.289 41.019 40.800 -0.116 0.000 0.973 12 D HN 0.434 nan 8.370 nan 0.000 0.501 13 T N -3.102 111.391 114.554 -0.101 0.000 2.985 13 T HA 0.381 4.541 4.350 -0.317 0.000 0.254 13 T C 1.061 175.719 174.700 -0.069 0.000 1.021 13 T CA 0.184 62.238 62.100 -0.078 0.000 0.957 13 T CB 0.969 69.790 68.868 -0.079 0.000 1.047 13 T HN 0.039 nan 8.240 nan 0.000 0.511 14 G N 0.617 109.368 108.800 -0.081 0.000 3.175 14 G HA2 0.666 4.435 3.960 -0.317 0.000 0.153 14 G HA3 0.666 4.435 3.960 -0.317 0.000 0.153 14 G C -1.478 173.381 174.900 -0.068 0.000 1.216 14 G CA -0.842 44.216 45.100 -0.070 0.000 0.943 14 G HN 0.328 nan 8.290 nan 0.000 0.611 15 K N -0.004 120.354 120.400 -0.070 0.000 2.507 15 K HA 0.557 4.687 4.320 -0.317 0.000 0.251 15 K C -0.868 175.669 176.600 -0.106 0.000 0.943 15 K CA -0.612 55.629 56.287 -0.077 0.000 0.794 15 K CB 1.269 33.737 32.500 -0.053 0.000 1.188 15 K HN 0.604 nan 8.250 nan 0.000 0.428 16 I N 1.359 121.854 120.570 -0.125 0.000 2.785 16 I HA 0.780 4.760 4.170 -0.317 0.000 0.302 16 I C -0.782 175.221 176.117 -0.189 0.000 1.069 16 I CA -1.298 59.908 61.300 -0.156 0.000 1.045 16 I CB 2.120 40.041 38.000 -0.133 0.000 1.236 16 I HN 0.283 nan 8.210 nan 0.000 0.429 17 V N 2.402 122.161 119.914 -0.259 0.000 2.628 17 V HA 0.643 4.573 4.120 -0.317 0.000 0.306 17 V C -0.357 175.641 176.094 -0.159 0.000 1.045 17 V CA -0.661 61.486 62.300 -0.256 0.000 0.905 17 V CB 1.663 33.201 31.823 -0.474 0.000 0.997 17 V HN 0.907 nan 8.190 nan 0.000 0.436 18 M N 3.341 122.883 119.600 -0.098 0.000 2.508 18 M HA 0.832 5.121 4.480 -0.317 0.000 0.327 18 M C 0.382 176.667 176.300 -0.025 0.000 1.160 18 M CA 0.455 55.724 55.300 -0.052 0.000 0.980 18 M CB 2.054 34.631 32.600 -0.039 0.000 1.693 18 M HN 1.490 nan 8.290 nan 0.000 0.452 19 G N 0.836 109.635 108.800 -0.002 0.000 2.663 19 G HA2 0.037 3.807 3.960 -0.317 0.000 0.686 19 G HA3 0.037 3.807 3.960 -0.317 0.000 0.686 19 G C 0.141 175.058 174.900 0.028 0.000 1.246 19 G CA -0.360 44.749 45.100 0.016 0.000 0.795 19 G HN 1.007 nan 8.290 nan 0.000 0.627 20 A N 0.915 123.760 122.820 0.041 0.000 1.902 20 A HA -0.031 4.098 4.320 -0.317 0.000 0.217 20 A C 2.412 180.031 177.584 0.059 0.000 1.181 20 A CA 2.423 54.493 52.037 0.056 0.000 0.623 20 A CB -0.382 18.653 19.000 0.059 0.000 0.818 20 A HN 0.997 nan 8.150 nan 0.000 0.443 21 R N -0.222 120.307 120.500 0.047 0.000 2.082 21 R HA -0.177 3.972 4.340 -0.317 0.000 0.234 21 R C 2.198 178.535 176.300 0.062 0.000 1.136 21 R CA 2.099 58.228 56.100 0.048 0.000 0.935 21 R CB -0.275 30.046 30.300 0.035 0.000 0.842 21 R HN 0.510 nan 8.270 nan 0.000 0.430 22 K N -0.297 120.142 120.400 0.065 0.000 2.057 22 K HA -0.071 4.058 4.320 -0.317 0.000 0.207 22 K C 2.196 178.878 176.600 0.137 0.000 1.049 22 K CA 1.858 58.212 56.287 0.111 0.000 0.931 22 K CB -0.039 32.480 32.500 0.030 0.000 0.714 22 K HN 0.097 nan 8.250 nan 0.000 0.440 23 S N 1.098 116.837 115.700 0.065 0.000 2.359 23 S HA -0.143 4.136 4.470 -0.317 0.000 0.224 23 S C 1.943 176.612 174.600 0.114 0.000 1.035 23 S CA 1.277 59.520 58.200 0.073 0.000 1.018 23 S CB -0.289 62.947 63.200 0.060 0.000 0.876 23 S HN 0.207 nan 8.310 nan 0.000 0.448 24 I N 1.368 121.997 120.570 0.098 0.000 2.179 24 I HA -0.243 3.736 4.170 -0.317 0.000 0.242 24 I C 2.849 178.939 176.117 -0.046 0.000 1.088 24 I CA 1.346 62.689 61.300 0.072 0.000 1.357 24 I CB -0.461 37.597 38.000 0.096 0.000 1.051 24 I HN 0.374 nan 8.210 nan 0.000 0.409 25 Q N 0.473 120.271 119.800 -0.002 0.000 2.096 25 Q HA -0.254 3.896 4.340 -0.317 0.000 0.204 25 Q C 2.255 178.223 176.000 -0.054 0.000 0.982 25 Q CA 2.050 57.824 55.803 -0.050 0.000 0.850 25 Q CB -0.176 28.571 28.738 0.015 0.000 0.901 25 Q HN 0.525 nan 8.270 nan 0.000 0.422 26 Y N -0.514 119.750 120.300 -0.060 0.000 2.314 26 Y HA -0.100 4.445 4.550 -0.009 0.000 0.293 26 Y C 2.325 178.202 175.900 -0.039 0.000 1.129 26 Y CA 0.666 58.741 58.100 -0.042 0.000 1.201 26 Y CB -0.113 38.334 38.460 -0.021 0.000 0.999 26 Y HN 0.284 nan 8.280 nan 0.000 0.541 27 A N 0.465 123.352 122.820 0.112 0.000 1.877 27 A HA -0.226 3.904 4.320 -0.317 0.000 0.216 27 A C 2.159 179.738 177.584 -0.009 0.000 1.186 27 A CA 1.829 53.909 52.037 0.072 0.000 0.620 27 A CB -0.509 18.568 19.000 0.128 0.000 0.822 27 A HN 0.347 nan 8.150 nan 0.000 0.443 28 K N -0.623 119.678 120.400 -0.164 0.000 2.044 28 K HA -0.188 3.942 4.320 -0.317 0.000 0.210 28 K C 2.049 178.570 176.600 -0.131 0.000 1.049 28 K CA 2.004 58.132 56.287 -0.266 0.000 0.927 28 K CB -0.352 31.876 32.500 -0.453 0.000 0.713 28 K HN 0.821 nan 8.250 nan 0.000 0.443 29 M N -1.695 117.822 119.600 -0.137 0.000 2.561 29 M HA 0.226 4.516 4.480 -0.317 0.000 0.238 29 M C 0.694 176.945 176.300 -0.081 0.000 1.131 29 M CA 1.098 56.322 55.300 -0.127 0.000 1.046 29 M CB 0.435 32.913 32.600 -0.204 0.000 1.532 29 M HN 0.152 nan 8.290 nan 0.000 0.497 30 G N 0.805 109.580 108.800 -0.043 0.000 2.221 30 G HA2 -0.220 3.549 3.960 -0.317 0.000 0.265 30 G HA3 -0.220 3.549 3.960 -0.317 0.000 0.265 30 G C 0.486 175.390 174.900 0.008 0.000 1.041 30 G CA 0.082 45.177 45.100 -0.008 0.000 0.807 30 G HN 0.768 nan 8.290 nan 0.000 0.502 31 G N -1.226 107.589 108.800 0.025 0.000 3.393 31 G HA2 0.699 4.469 3.960 -0.317 0.000 0.255 31 G HA3 0.699 4.469 3.960 -0.317 0.000 0.255 31 G C 0.482 175.517 174.900 0.225 0.000 1.097 31 G CA 1.033 46.181 45.100 0.080 0.000 0.780 31 G HN 1.569 nan 8.290 nan 0.000 0.540 32 A N -0.064 122.857 122.820 0.168 0.000 2.384 32 A HA 0.740 4.869 4.320 -0.317 0.000 0.312 32 A C 0.814 178.438 177.584 0.067 0.000 1.113 32 A CA -0.662 51.449 52.037 0.122 0.000 0.779 32 A CB 1.443 20.510 19.000 0.112 0.000 1.307 32 A HN 0.010 nan 8.150 nan 0.000 0.436 33 K N -0.410 120.014 120.400 0.041 0.000 2.334 33 K HA 0.265 4.395 4.320 -0.317 0.000 0.195 33 K C -0.678 175.941 176.600 0.031 0.000 1.045 33 K CA 0.493 56.797 56.287 0.028 0.000 1.004 33 K CB 0.245 32.752 32.500 0.012 0.000 0.837 33 K HN 0.516 nan 8.250 nan 0.000 0.510 34 L N 0.451 121.694 121.223 0.035 0.000 2.591 34 L HA 0.423 4.573 4.340 -0.317 0.000 0.257 34 L C -1.897 175.011 176.870 0.063 0.000 0.935 34 L CA -0.510 54.361 54.840 0.052 0.000 0.873 34 L CB 1.798 43.882 42.059 0.042 0.000 1.397 34 L HN -0.083 nan 8.230 nan 0.000 0.414 35 I N 5.285 125.912 120.570 0.094 0.000 2.378 35 I HA 0.493 4.472 4.170 -0.317 0.000 0.291 35 I C -0.587 175.624 176.117 0.157 0.000 0.992 35 I CA -0.580 60.782 61.300 0.104 0.000 1.154 35 I CB 1.661 39.721 38.000 0.100 0.000 1.315 35 I HN 0.357 nan 8.210 nan 0.000 0.448 36 I N 6.980 127.651 120.570 0.168 0.000 2.354 36 I HA 0.400 4.379 4.170 -0.317 0.000 0.292 36 I C -0.163 176.065 176.117 0.186 0.000 0.989 36 I CA -0.756 60.696 61.300 0.254 0.000 1.188 36 I CB 1.665 39.851 38.000 0.309 0.000 1.342 36 I HN 0.268 nan 8.210 nan 0.000 0.457 37 V N 3.030 123.045 119.914 0.167 0.000 2.540 37 V HA 0.851 4.781 4.120 -0.317 0.000 0.302 37 V C 0.285 176.459 176.094 0.134 0.000 1.035 37 V CA -0.771 61.602 62.300 0.121 0.000 0.873 37 V CB 1.373 33.242 31.823 0.076 0.000 0.992 37 V HN 0.821 nan 8.190 nan 0.000 0.428 38 A N 4.206 127.121 122.820 0.158 0.000 2.445 38 A HA 0.409 4.539 4.320 -0.317 0.000 0.242 38 A C 1.294 178.903 177.584 0.042 0.000 1.075 38 A CA 0.242 52.384 52.037 0.175 0.000 0.777 38 A CB 0.099 19.212 19.000 0.188 0.000 1.013 38 A HN 1.110 nan 8.150 nan 0.000 0.493 39 R N 1.183 121.656 120.500 -0.044 0.000 2.139 39 R HA -0.174 3.976 4.340 -0.317 0.000 0.243 39 R C 1.003 177.274 176.300 -0.049 0.000 1.145 39 R CA 1.968 58.012 56.100 -0.095 0.000 0.976 39 R CB -0.093 30.100 30.300 -0.178 0.000 0.866 39 R HN 0.927 nan 8.270 nan 0.000 0.449 40 N N -0.024 118.664 118.700 -0.020 0.000 2.235 40 N HA 0.044 4.594 4.740 -0.317 0.000 0.209 40 N C -0.476 175.043 175.510 0.014 0.000 1.122 40 N CA 0.313 53.360 53.050 -0.006 0.000 0.845 40 N CB 0.319 38.804 38.487 -0.003 0.000 1.004 40 N HN 0.130 nan 8.380 nan 0.000 0.499 41 A N 1.314 124.149 122.820 0.025 0.000 2.561 41 A HA 0.010 4.140 4.320 -0.317 0.000 0.234 41 A C 0.602 178.201 177.584 0.025 0.000 1.055 41 A CA -0.288 51.770 52.037 0.035 0.000 0.756 41 A CB -0.057 18.970 19.000 0.045 0.000 0.986 41 A HN 0.485 nan 8.150 nan 0.000 0.505 42 R N 2.759 123.276 120.500 0.028 0.000 2.538 42 R HA 0.047 4.197 4.340 -0.317 0.000 0.282 42 R C -1.635 174.678 176.300 0.021 0.000 1.009 42 R CA -0.897 55.216 56.100 0.022 0.000 1.063 42 R CB 0.292 30.607 30.300 0.025 0.000 0.945 42 R HN 0.492 nan 8.270 nan 0.000 0.414 43 P HA -0.248 nan 4.420 nan 0.000 0.218 43 P C 0.300 177.608 177.300 0.013 0.000 1.154 43 P CA 1.674 64.779 63.100 0.008 0.000 0.872 43 P CB 0.074 31.775 31.700 0.002 0.000 0.790 44 D N -1.134 119.275 120.400 0.015 0.000 2.277 44 D HA -0.077 4.372 4.640 -0.317 0.000 0.208 44 D C 1.928 178.250 176.300 0.037 0.000 0.962 44 D CA 0.769 54.779 54.000 0.017 0.000 0.865 44 D CB -0.663 40.146 40.800 0.014 0.000 0.939 44 D HN 0.233 nan 8.370 nan 0.000 0.510 45 I N 0.910 121.507 120.570 0.045 0.000 2.233 45 I HA -0.204 3.775 4.170 -0.317 0.000 0.243 45 I C 2.684 178.844 176.117 0.072 0.000 1.093 45 I CA 0.811 62.150 61.300 0.066 0.000 1.380 45 I CB -0.176 37.860 38.000 0.059 0.000 1.067 45 I HN -0.157 nan 8.210 nan 0.000 0.413 46 K N 0.828 121.260 120.400 0.053 0.000 2.034 46 K HA -0.253 3.876 4.320 -0.317 0.000 0.214 46 K C 2.015 178.646 176.600 0.052 0.000 1.051 46 K CA 1.963 58.279 56.287 0.048 0.000 0.931 46 K CB -0.175 32.341 32.500 0.026 0.000 0.715 46 K HN 0.397 nan 8.250 nan 0.000 0.446 47 E N 0.359 120.582 120.200 0.037 0.000 2.106 47 E HA -0.165 3.995 4.350 -0.317 0.000 0.192 47 E C 1.713 178.337 176.600 0.041 0.000 0.984 47 E CA 0.983 57.400 56.400 0.028 0.000 0.806 47 E CB -0.010 29.690 29.700 0.000 0.000 0.750 47 E HN 0.258 nan 8.360 nan 0.000 0.458 48 D N 0.886 121.320 120.400 0.057 0.000 2.097 48 D HA -0.136 4.314 4.640 -0.317 0.000 0.195 48 D C 1.940 178.360 176.300 0.199 0.000 0.989 48 D CA 0.871 54.932 54.000 0.101 0.000 0.827 48 D CB -0.163 40.753 40.800 0.193 0.000 0.966 48 D HN 0.133 nan 8.370 nan 0.000 0.456 49 I N 0.888 121.571 120.570 0.189 0.000 2.179 49 I HA -0.247 3.733 4.170 -0.317 0.000 0.242 49 I C 2.247 178.451 176.117 0.144 0.000 1.088 49 I CA 1.188 62.604 61.300 0.194 0.000 1.357 49 I CB -0.171 37.912 38.000 0.138 0.000 1.051 49 I HN 0.005 nan 8.210 nan 0.000 0.409 50 E N -0.188 120.073 120.200 0.102 0.000 2.085 50 E HA -0.295 3.865 4.350 -0.317 0.000 0.194 50 E C 2.029 178.666 176.600 0.062 0.000 0.994 50 E CA 1.712 58.155 56.400 0.073 0.000 0.801 50 E CB -0.280 29.455 29.700 0.058 0.000 0.743 50 E HN 0.502 nan 8.360 nan 0.000 0.453 51 Y N 0.361 120.618 120.300 -0.071 0.000 2.089 51 Y HA -0.307 4.051 4.550 -0.319 0.000 0.282 51 Y C 1.905 177.739 175.900 -0.110 0.000 1.139 51 Y CA 1.667 59.673 58.100 -0.156 0.000 1.123 51 Y CB -0.613 37.650 38.460 -0.327 0.000 0.980 51 Y HN 0.016 nan 8.280 nan 0.000 0.493 52 Y N 0.156 120.333 120.300 -0.205 0.000 2.224 52 Y HA -0.146 4.217 4.550 -0.311 0.000 0.289 52 Y C 2.702 178.487 175.900 -0.191 0.000 1.146 52 Y CA 1.153 59.086 58.100 -0.277 0.000 1.182 52 Y CB -1.251 37.193 38.460 -0.027 0.000 0.983 52 Y HN 0.292 nan 8.280 nan 0.000 0.524 53 A N 0.053 122.903 122.820 0.051 0.000 1.898 53 A HA -0.188 3.941 4.320 -0.317 0.000 0.216 53 A C 2.344 179.915 177.584 -0.021 0.000 1.181 53 A CA 1.608 53.665 52.037 0.034 0.000 0.620 53 A CB -0.661 18.376 19.000 0.062 0.000 0.819 53 A HN 0.411 nan 8.150 nan 0.000 0.442 54 R N -0.362 120.099 120.500 -0.065 0.000 2.096 54 R HA -0.018 4.132 4.340 -0.317 0.000 0.235 54 R C 1.908 178.143 176.300 -0.108 0.000 1.127 54 R CA 1.179 57.237 56.100 -0.071 0.000 0.968 54 R CB -0.358 29.907 30.300 -0.059 0.000 0.861 54 R HN 0.516 nan 8.270 nan 0.000 0.440 55 L N -0.046 121.049 121.223 -0.213 0.000 2.079 55 L HA -0.148 4.002 4.340 -0.317 0.000 0.210 55 L C 1.804 178.627 176.870 -0.079 0.000 1.081 55 L CA 1.421 56.151 54.840 -0.184 0.000 0.752 55 L CB -0.087 41.803 42.059 -0.281 0.000 0.896 55 L HN 0.245 nan 8.230 nan 0.000 0.433 56 S N -1.421 114.247 115.700 -0.053 0.000 2.511 56 S HA 0.187 4.467 4.470 -0.317 0.000 0.214 56 S C 1.128 175.724 174.600 -0.007 0.000 0.997 56 S CA 0.582 58.770 58.200 -0.019 0.000 0.908 56 S CB 0.862 64.059 63.200 -0.004 0.000 0.803 56 S HN 0.605 nan 8.310 nan 0.000 0.504 57 G N 1.990 110.785 108.800 -0.009 0.000 2.182 57 G HA2 -0.228 3.542 3.960 -0.317 0.000 0.248 57 G HA3 -0.228 3.542 3.960 -0.317 0.000 0.248 57 G C -0.116 174.794 174.900 0.016 0.000 1.042 57 G CA -0.184 44.918 45.100 0.004 0.000 0.775 57 G HN 0.490 nan 8.290 nan 0.000 0.501 58 I N 2.106 122.689 120.570 0.022 0.000 2.315 58 I HA 0.298 4.278 4.170 -0.317 0.000 0.291 58 I C -1.506 174.639 176.117 0.047 0.000 1.006 58 I CA -2.422 58.900 61.300 0.037 0.000 1.265 58 I CB 1.436 39.465 38.000 0.048 0.000 1.387 58 I HN -0.062 nan 8.210 nan 0.000 0.475 59 P HA 0.094 nan 4.420 nan 0.000 0.268 59 P C -0.674 176.684 177.300 0.097 0.000 1.205 59 P CA -0.060 63.083 63.100 0.071 0.000 0.771 59 P CB 1.067 32.811 31.700 0.072 0.000 0.858 60 V N 4.332 124.311 119.914 0.107 0.000 2.513 60 V HA 0.309 4.239 4.120 -0.317 0.000 0.299 60 V C -0.457 175.748 176.094 0.185 0.000 1.035 60 V CA -0.588 61.790 62.300 0.130 0.000 0.889 60 V CB 1.256 33.133 31.823 0.091 0.000 0.988 60 V HN 0.504 nan 8.190 nan 0.000 0.440 61 Y N 3.085 123.431 120.300 0.076 0.000 2.350 61 Y HA 0.517 4.873 4.550 -0.324 0.000 0.338 61 Y C 0.043 175.991 175.900 0.080 0.000 0.961 61 Y CA -0.598 57.550 58.100 0.081 0.000 1.100 61 Y CB 1.562 40.093 38.460 0.119 0.000 1.179 61 Y HN 0.746 nan 8.280 nan 0.000 0.454 62 E N 7.142 127.037 120.200 -0.508 0.000 2.167 62 E HA 0.150 4.310 4.350 -0.317 0.000 0.284 62 E C -1.356 174.836 176.600 -0.680 0.000 1.016 62 E CA -0.682 55.472 56.400 -0.410 0.000 0.817 62 E CB 0.557 30.092 29.700 -0.275 0.000 1.080 62 E HN 0.669 nan 8.360 nan 0.000 0.397 63 F N 5.051 124.730 119.950 -0.452 0.000 2.456 63 F HA 0.051 4.391 4.527 -0.311 0.000 0.358 63 F C 0.989 176.592 175.800 -0.327 0.000 1.095 63 F CA -0.736 57.002 58.000 -0.436 0.000 1.216 63 F CB 0.767 39.633 39.000 -0.224 0.000 1.125 63 F HN 0.468 nan 8.300 nan 0.000 0.549 64 E N 5.489 125.130 120.200 -0.932 0.000 2.515 64 E HA 0.376 4.535 4.350 -0.317 0.000 0.315 64 E C -0.149 175.817 176.600 -1.055 0.000 1.523 64 E CA -0.063 55.880 56.400 -0.762 0.000 1.704 64 E CB -0.165 29.280 29.700 -0.424 0.000 1.395 64 E HN 0.799 nan 8.360 nan 0.000 0.490 65 G N 0.519 108.582 108.800 -1.227 0.000 2.466 65 G HA2 0.321 4.091 3.960 -0.317 0.000 0.291 65 G HA3 0.321 4.091 3.960 -0.317 0.000 0.291 65 G C -0.556 174.130 174.900 -0.358 0.000 1.460 65 G CA -0.254 44.325 45.100 -0.868 0.000 0.791 65 G HN 0.254 nan 8.290 nan 0.000 0.505 66 T N -1.838 112.675 114.554 -0.069 0.000 2.816 66 T HA 0.449 4.608 4.350 -0.317 0.000 0.282 66 T C 1.991 176.791 174.700 0.168 0.000 0.993 66 T CA 0.820 62.943 62.100 0.037 0.000 0.994 66 T CB 1.223 70.109 68.868 0.030 0.000 1.025 66 T HN 1.531 nan 8.240 nan 0.000 0.529 67 S N 0.337 116.114 115.700 0.128 0.000 2.419 67 S HA -0.137 4.143 4.470 -0.317 0.000 0.235 67 S C 1.938 176.614 174.600 0.128 0.000 1.019 67 S CA 1.158 59.441 58.200 0.137 0.000 0.982 67 S CB -1.149 62.108 63.200 0.094 0.000 0.789 67 S HN 0.581 nan 8.310 nan 0.000 0.490 68 V N 2.252 122.231 119.914 0.107 0.000 2.237 68 V HA -0.188 3.742 4.120 -0.317 0.000 0.245 68 V C 2.819 178.982 176.094 0.115 0.000 1.046 68 V CA 2.241 64.595 62.300 0.089 0.000 1.007 68 V CB -0.920 30.941 31.823 0.063 0.000 0.638 68 V HN 0.585 nan 8.190 nan 0.000 0.445 69 E N -0.321 119.980 120.200 0.169 0.000 2.118 69 E HA -0.261 3.898 4.350 -0.317 0.000 0.195 69 E C 2.147 178.885 176.600 0.229 0.000 0.992 69 E CA 1.337 57.875 56.400 0.230 0.000 0.804 69 E CB -0.094 29.796 29.700 0.317 0.000 0.741 69 E HN 0.412 nan 8.360 nan 0.000 0.458 70 L N 0.320 121.698 121.223 0.259 0.000 2.056 70 L HA -0.015 4.135 4.340 -0.317 0.000 0.207 70 L C 2.204 179.084 176.870 0.016 0.000 1.078 70 L CA 2.272 57.133 54.840 0.035 0.000 0.749 70 L CB -1.006 41.109 42.059 0.093 0.000 0.901 70 L HN 0.184 nan 8.230 nan 0.000 0.433 71 G N -1.781 107.056 108.800 0.060 0.000 2.476 71 G HA2 -0.302 3.467 3.960 -0.317 0.000 0.218 71 G HA3 -0.302 3.467 3.960 -0.317 0.000 0.218 71 G C 1.465 176.380 174.900 0.025 0.000 1.164 71 G CA 1.344 46.471 45.100 0.045 0.000 0.768 71 G HN 0.420 nan 8.290 nan 0.000 0.560 72 T N 1.219 115.794 114.554 0.035 0.000 2.720 72 T HA -0.102 4.058 4.350 -0.317 0.000 0.268 72 T C 2.330 177.037 174.700 0.012 0.000 1.037 72 T CA 1.033 63.148 62.100 0.025 0.000 1.144 72 T CB -0.199 68.695 68.868 0.044 0.000 0.864 72 T HN 0.042 nan 8.240 nan 0.000 0.444 73 L N 0.537 121.765 121.223 0.008 0.000 2.083 73 L HA 0.068 4.217 4.340 -0.317 0.000 0.209 73 L C 2.084 178.916 176.870 -0.064 0.000 1.083 73 L CA 1.443 56.267 54.840 -0.027 0.000 0.752 73 L CB -0.779 41.243 42.059 -0.061 0.000 0.899 73 L HN 0.289 nan 8.230 nan 0.000 0.433 74 L N -1.033 120.154 121.223 -0.059 0.000 2.599 74 L HA 0.166 4.316 4.340 -0.317 0.000 0.230 74 L C 1.381 178.227 176.870 -0.040 0.000 1.141 74 L CA 0.538 55.339 54.840 -0.065 0.000 0.877 74 L CB -0.558 41.468 42.059 -0.056 0.000 1.009 74 L HN 0.501 nan 8.230 nan 0.000 0.447 75 G N 0.290 109.075 108.800 -0.025 0.000 2.143 75 G HA2 -0.239 3.530 3.960 -0.317 0.000 0.248 75 G HA3 -0.239 3.530 3.960 -0.317 0.000 0.248 75 G C 0.152 175.051 174.900 -0.002 0.000 0.991 75 G CA -0.239 44.851 45.100 -0.016 0.000 0.689 75 G HN 0.197 nan 8.290 nan 0.000 0.522 76 R N -0.165 120.342 120.500 0.010 0.000 2.407 76 R HA 0.442 4.591 4.340 -0.317 0.000 0.303 76 R C -1.846 174.451 176.300 -0.004 0.000 0.981 76 R CA -2.107 54.019 56.100 0.042 0.000 0.905 76 R CB 1.440 31.793 30.300 0.087 0.000 1.099 76 R HN 0.091 nan 8.270 nan 0.000 0.459 77 P HA 0.121 nan 4.420 nan 0.000 0.255 77 P C -0.855 176.103 177.300 -0.570 0.000 1.357 77 P CA 0.226 63.146 63.100 -0.299 0.000 0.839 77 P CB 0.196 31.687 31.700 -0.349 0.000 1.356 78 H N -1.968 117.111 119.070 0.014 0.000 2.949 78 H HA 0.384 4.750 4.556 -0.317 0.000 0.356 78 H C 0.356 175.698 175.328 0.024 0.000 1.212 78 H CA -0.603 55.456 56.048 0.017 0.000 1.136 78 H CB 0.735 30.505 29.762 0.013 0.000 1.869 78 H HN -0.240 nan 8.280 nan 0.000 0.556 79 T N -0.544 114.105 114.554 0.157 0.000 2.926 79 T HA 0.378 4.537 4.350 -0.317 0.000 0.307 79 T C -0.080 174.678 174.700 0.097 0.000 1.059 79 T CA -0.611 61.553 62.100 0.106 0.000 1.122 79 T CB 0.227 69.147 68.868 0.087 0.000 0.972 79 T HN 0.248 nan 8.240 nan 0.000 0.545 80 V N 3.113 123.078 119.914 0.085 0.000 2.443 80 V HA 0.296 4.226 4.120 -0.317 0.000 0.293 80 V C 0.738 176.882 176.094 0.084 0.000 1.021 80 V CA -0.632 61.710 62.300 0.070 0.000 0.848 80 V CB 1.653 33.507 31.823 0.052 0.000 0.998 80 V HN 1.096 nan 8.190 nan 0.000 0.424 81 S N 2.764 118.508 115.700 0.074 0.000 2.458 81 S HA 0.482 4.762 4.470 -0.317 0.000 0.223 81 S C 0.598 175.251 174.600 0.088 0.000 1.019 81 S CA 0.829 59.078 58.200 0.081 0.000 0.937 81 S CB 0.428 63.667 63.200 0.064 0.000 0.788 81 S HN 1.018 nan 8.310 nan 0.000 0.511 82 A N 0.641 123.507 122.820 0.076 0.000 2.612 82 A HA 0.746 4.876 4.320 -0.317 0.000 0.293 82 A C -1.667 175.948 177.584 0.052 0.000 1.075 82 A CA -0.932 51.151 52.037 0.078 0.000 0.680 82 A CB 0.954 20.000 19.000 0.077 0.000 1.279 82 A HN 0.406 nan 8.150 nan 0.000 0.411 83 L N -2.093 119.159 121.223 0.049 0.000 2.568 83 L HA 1.049 5.199 4.340 -0.317 0.000 0.257 83 L C -0.520 176.351 176.870 0.001 0.000 1.024 83 L CA -0.728 54.114 54.840 0.004 0.000 0.854 83 L CB 1.903 43.953 42.059 -0.016 0.000 1.460 83 L HN 1.597 nan 8.230 nan 0.000 0.409 84 A N 1.205 123.989 122.820 -0.060 0.000 2.356 84 A HA 0.790 4.919 4.320 -0.317 0.000 0.310 84 A C -0.860 176.661 177.584 -0.104 0.000 1.075 84 A CA -0.693 51.306 52.037 -0.064 0.000 0.746 84 A CB 1.784 20.732 19.000 -0.088 0.000 1.221 84 A HN 0.623 nan 8.150 nan 0.000 0.443 85 V N 4.109 123.987 119.914 -0.060 0.000 2.389 85 V HA 0.133 4.063 4.120 -0.317 0.000 0.264 85 V C 1.043 177.104 176.094 -0.055 0.000 1.049 85 V CA -0.018 62.239 62.300 -0.072 0.000 0.932 85 V CB 0.780 32.567 31.823 -0.059 0.000 1.011 85 V HN 0.750 nan 8.190 nan 0.000 0.475 86 V N 2.881 122.749 119.914 -0.077 0.000 2.426 86 V HA 0.097 4.027 4.120 -0.317 0.000 0.242 86 V C 0.591 176.679 176.094 -0.011 0.000 1.036 86 V CA 1.119 63.404 62.300 -0.025 0.000 1.044 86 V CB 0.018 31.820 31.823 -0.035 0.000 0.688 86 V HN 0.949 nan 8.190 nan 0.000 0.462 87 D N -0.338 120.041 120.400 -0.034 0.000 2.788 87 D HA 0.293 4.742 4.640 -0.317 0.000 0.247 87 D C -2.084 174.185 176.300 -0.051 0.000 1.236 87 D CA -2.060 51.921 54.000 -0.031 0.000 0.898 87 D CB 2.432 43.218 40.800 -0.024 0.000 1.401 87 D HN -0.024 nan 8.370 nan 0.000 0.549 88 P HA 0.088 nan 4.420 nan 0.000 0.225 88 P C 1.046 178.302 177.300 -0.073 0.000 1.156 88 P CA 1.212 64.272 63.100 -0.067 0.000 0.787 88 P CB 0.212 31.880 31.700 -0.054 0.000 0.802 89 G N 1.587 110.354 108.800 -0.055 0.000 2.596 89 G HA2 -0.348 3.421 3.960 -0.317 0.000 0.304 89 G HA3 -0.348 3.421 3.960 -0.317 0.000 0.304 89 G C 0.779 175.650 174.900 -0.048 0.000 1.189 89 G CA 0.672 45.741 45.100 -0.052 0.000 0.986 89 G HN 0.334 nan 8.290 nan 0.000 0.548 90 E N 0.709 120.875 120.200 -0.056 0.000 2.479 90 E HA 0.362 4.521 4.350 -0.317 0.000 0.193 90 E C 1.231 177.803 176.600 -0.048 0.000 1.049 90 E CA 0.441 56.817 56.400 -0.040 0.000 0.870 90 E CB 0.413 30.095 29.700 -0.030 0.000 0.944 90 E HN 0.380 nan 8.360 nan 0.000 0.492 91 S N 0.518 116.167 115.700 -0.086 0.000 2.576 91 S HA 0.109 4.389 4.470 -0.317 0.000 0.276 91 S C 0.808 175.374 174.600 -0.057 0.000 1.339 91 S CA -0.349 57.787 58.200 -0.107 0.000 1.039 91 S CB 0.627 63.730 63.200 -0.162 0.000 0.902 91 S HN 0.160 nan 8.310 nan 0.000 0.516 92 R N 2.951 123.431 120.500 -0.032 0.000 2.388 92 R HA 0.195 4.344 4.340 -0.317 0.000 0.247 92 R C 1.362 177.638 176.300 -0.040 0.000 0.931 92 R CA -0.083 56.009 56.100 -0.014 0.000 1.082 92 R CB -0.280 30.035 30.300 0.024 0.000 1.135 92 R HN 0.649 nan 8.270 nan 0.000 0.525 93 I N 1.094 121.615 120.570 -0.081 0.000 2.530 93 I HA -0.250 3.730 4.170 -0.317 0.000 0.257 93 I C 1.633 177.698 176.117 -0.087 0.000 1.179 93 I CA 1.406 62.638 61.300 -0.113 0.000 1.440 93 I CB 0.121 38.016 38.000 -0.174 0.000 1.087 93 I HN 0.205 nan 8.210 nan 0.000 0.440 94 L N -0.160 121.030 121.223 -0.056 0.000 2.291 94 L HA -0.075 4.074 4.340 -0.317 0.000 0.214 94 L C 2.604 179.460 176.870 -0.024 0.000 1.120 94 L CA 0.810 55.630 54.840 -0.033 0.000 0.799 94 L CB -0.912 41.135 42.059 -0.020 0.000 0.925 94 L HN 0.286 nan 8.230 nan 0.000 0.446 95 A N 0.581 123.386 122.820 -0.025 0.000 2.032 95 A HA -0.187 3.943 4.320 -0.317 0.000 0.221 95 A C 2.172 179.746 177.584 -0.017 0.000 1.165 95 A CA 1.345 53.374 52.037 -0.013 0.000 0.645 95 A CB -0.650 18.346 19.000 -0.006 0.000 0.807 95 A HN 0.430 nan 8.150 nan 0.000 0.453 96 L N -0.537 120.649 121.223 -0.061 0.000 2.456 96 L HA -0.017 4.132 4.340 -0.317 0.000 0.224 96 L C 1.799 178.676 176.870 0.010 0.000 1.148 96 L CA 0.023 54.802 54.840 -0.102 0.000 0.825 96 L CB -0.892 40.928 42.059 -0.399 0.000 0.937 96 L HN 0.474 nan 8.230 nan 0.000 0.450 97 G N 0.000 108.815 108.800 0.025 0.000 5.446 97 G HA2 0.000 3.770 3.960 -0.317 0.000 0.244 97 G HA3 0.000 3.770 3.960 -0.317 0.000 0.244 97 G CA 0.000 45.138 45.100 0.063 0.000 0.502 97 G HN 0.000 nan 8.290 nan 0.000 0.925