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 2w0c_1_R DATA FIRST_RESID 5 DATA SEQUENCE VPTSVPTNQS VWGNVSTGLD ALISGWARVE QIKAAKASTG QGRVEQAMTP DATA SEQUENCE ELDNGAAVVV EAP 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.081 176.094 -0.022 0.000 1.182 5 V CA 0.000 62.290 62.300 -0.016 0.000 1.235 5 V CB 0.000 31.813 31.823 -0.017 0.000 1.184 6 P HA 0.755 nan 4.420 nan 0.000 0.277 6 P C -0.887 176.396 177.300 -0.027 0.000 1.240 6 P CA -0.026 63.062 63.100 -0.021 0.000 0.798 6 P CB 1.359 33.053 31.700 -0.010 0.000 0.979 7 T N -0.142 114.390 114.554 -0.037 0.000 2.932 7 T HA 0.396 4.746 4.350 0.000 0.000 0.318 7 T C -0.834 173.841 174.700 -0.042 0.000 1.265 7 T CA -0.759 61.317 62.100 -0.040 0.000 1.036 7 T CB 1.343 70.180 68.868 -0.051 0.000 1.209 7 T HN 0.557 nan 8.240 nan 0.000 0.484 8 S N 0.898 116.579 115.700 -0.032 0.000 2.462 8 S HA 0.863 5.333 4.470 0.000 0.000 0.294 8 S C -0.506 174.075 174.600 -0.031 0.000 1.144 8 S CA -0.817 57.368 58.200 -0.025 0.000 1.088 8 S CB 1.504 64.697 63.200 -0.012 0.000 1.009 8 S HN 0.917 nan 8.310 nan 0.000 0.484 9 V N 3.516 123.410 119.914 -0.033 0.000 2.966 9 V HA 0.580 4.700 4.120 0.000 0.000 0.288 9 V C -2.573 173.508 176.094 -0.021 0.000 1.380 9 V CA -1.296 60.983 62.300 -0.034 0.000 0.966 9 V CB 1.891 33.679 31.823 -0.057 0.000 1.115 9 V HN 1.054 nan 8.190 nan 0.000 0.436 10 P HA 0.681 nan 4.420 nan 0.000 0.289 10 P C -0.518 176.790 177.300 0.014 0.000 1.299 10 P CA 0.318 63.425 63.100 0.012 0.000 0.766 10 P CB 0.604 32.311 31.700 0.012 0.000 1.226 11 T N -1.434 113.141 114.554 0.036 0.000 0.541 11 T HA -0.127 4.223 4.350 0.000 0.000 0.774 11 T C -0.352 174.400 174.700 0.086 0.000 0.992 11 T CA -0.485 61.643 62.100 0.047 0.000 4.077 11 T CB -1.591 67.291 68.868 0.024 0.000 2.303 11 T HN 0.668 nan 8.240 nan 0.000 0.398 12 N N 2.763 121.537 118.700 0.122 0.000 2.434 12 N HA 0.166 4.906 4.740 0.000 0.000 0.268 12 N C 0.501 176.114 175.510 0.172 0.000 1.256 12 N CA 0.223 53.411 53.050 0.230 0.000 0.914 12 N CB 0.241 38.848 38.487 0.199 0.000 1.088 12 N HN 0.517 nan 8.380 nan 0.000 0.478 13 Q N 0.599 120.470 119.800 0.118 0.000 2.337 13 Q HA 0.047 4.387 4.340 0.000 0.000 0.270 13 Q C 1.180 177.105 176.000 -0.125 0.000 1.002 13 Q CA -0.190 55.440 55.803 -0.289 0.000 0.888 13 Q CB 0.632 28.730 28.738 -1.067 0.000 1.222 13 Q HN 0.718 nan 8.270 nan 0.000 0.400 14 S N 1.508 117.137 115.700 -0.118 0.000 2.355 14 S HA -0.072 4.398 4.470 0.000 0.000 0.222 14 S C 0.844 175.453 174.600 0.015 0.000 1.031 14 S CA 0.528 58.721 58.200 -0.011 0.000 0.993 14 S CB 0.127 63.310 63.200 -0.027 0.000 0.859 14 S HN 0.444 nan 8.310 nan 0.000 0.453 15 V N 1.005 120.856 119.914 -0.105 0.000 2.555 15 V HA 0.648 4.768 4.120 0.000 0.000 0.302 15 V C -1.790 174.202 176.094 -0.170 0.000 1.038 15 V CA -1.243 61.037 62.300 -0.035 0.000 0.887 15 V CB 1.436 33.242 31.823 -0.029 0.000 0.991 15 V HN 0.586 nan 8.190 nan 0.000 0.434 16 W N 2.812 124.111 121.300 -0.001 0.000 2.799 16 W HA 0.715 5.375 4.660 0.000 0.000 0.349 16 W C 0.608 177.126 176.519 -0.001 0.000 1.100 16 W CA -0.777 56.567 57.345 -0.002 0.000 1.174 16 W CB 1.776 31.234 29.460 -0.002 0.000 1.427 16 W HN 0.788 nan 8.180 nan 0.000 0.547 17 G N 1.972 110.928 108.800 0.259 0.000 2.396 17 G HA2 0.088 4.048 3.960 0.000 0.000 0.292 17 G HA3 0.088 4.048 3.960 0.000 0.000 0.292 17 G C -0.216 174.767 174.900 0.138 0.000 1.106 17 G CA -0.428 44.761 45.100 0.149 0.000 1.055 17 G HN 0.453 nan 8.290 nan 0.000 0.424 18 N N 1.881 120.641 118.700 0.100 0.000 2.558 18 N HA 0.071 4.811 4.740 0.000 0.000 0.281 18 N C -0.410 175.127 175.510 0.044 0.000 1.219 18 N CA -0.131 52.959 53.050 0.066 0.000 0.942 18 N CB 1.590 40.111 38.487 0.057 0.000 1.241 18 N HN 0.295 nan 8.380 nan 0.000 0.511 19 V N 1.234 121.174 119.914 0.045 0.000 2.398 19 V HA 0.382 4.502 4.120 0.000 0.000 0.286 19 V C 0.133 176.243 176.094 0.027 0.000 1.026 19 V CA -0.508 61.812 62.300 0.033 0.000 0.868 19 V CB 1.316 33.159 31.823 0.033 0.000 0.982 19 V HN 0.356 nan 8.190 nan 0.000 0.443 20 S N 2.339 118.051 115.700 0.021 0.000 2.384 20 S HA 0.185 4.655 4.470 0.000 0.000 0.227 20 S C 0.852 175.463 174.600 0.019 0.000 1.257 20 S CA -0.087 58.123 58.200 0.016 0.000 1.249 20 S CB 0.648 63.853 63.200 0.009 0.000 1.018 20 S HN 0.742 nan 8.310 nan 0.000 0.478 21 T N 2.527 117.094 114.554 0.021 0.000 2.474 21 T HA -0.071 4.279 4.350 0.000 0.000 0.254 21 T C 2.022 176.737 174.700 0.025 0.000 1.191 21 T CA 2.082 64.195 62.100 0.022 0.000 1.231 21 T CB -1.021 67.859 68.868 0.021 0.000 0.865 21 T HN 0.667 nan 8.240 nan 0.000 0.398 22 G N 0.299 109.115 108.800 0.026 0.000 2.484 22 G HA2 0.016 3.976 3.960 0.000 0.000 0.218 22 G HA3 0.016 3.976 3.960 0.000 0.000 0.218 22 G C 1.445 176.368 174.900 0.039 0.000 1.130 22 G CA 0.297 45.416 45.100 0.032 0.000 0.784 22 G HN 0.306 nan 8.290 nan 0.000 0.543 23 L N 0.797 122.039 121.223 0.032 0.000 2.056 23 L HA 0.064 4.404 4.340 0.000 0.000 0.207 23 L C 2.276 179.168 176.870 0.038 0.000 1.078 23 L CA 1.350 56.209 54.840 0.031 0.000 0.749 23 L CB -0.329 41.737 42.059 0.011 0.000 0.901 23 L HN 0.006 nan 8.230 nan 0.000 0.433 24 D N -0.310 120.109 120.400 0.032 0.000 2.144 24 D HA -0.127 4.513 4.640 0.000 0.000 0.199 24 D C 2.278 178.610 176.300 0.053 0.000 0.984 24 D CA 1.363 55.384 54.000 0.035 0.000 0.834 24 D CB -0.155 40.661 40.800 0.026 0.000 0.955 24 D HN 0.288 nan 8.370 nan 0.000 0.465 25 A N 0.104 122.955 122.820 0.051 0.000 1.933 25 A HA -0.141 4.179 4.320 0.000 0.000 0.218 25 A C 2.032 179.665 177.584 0.082 0.000 1.175 25 A CA 1.004 53.074 52.037 0.055 0.000 0.628 25 A CB -0.488 18.537 19.000 0.042 0.000 0.814 25 A HN 0.145 nan 8.150 nan 0.000 0.444 26 L N -0.462 120.827 121.223 0.109 0.000 2.023 26 L HA -0.021 4.319 4.340 0.000 0.000 0.205 26 L C 2.372 179.426 176.870 0.308 0.000 1.073 26 L CA 1.402 56.356 54.840 0.191 0.000 0.745 26 L CB -0.683 41.502 42.059 0.210 0.000 0.900 26 L HN 0.357 nan 8.230 nan 0.000 0.435 27 I N -0.484 120.211 120.570 0.209 0.000 2.248 27 I HA -0.386 3.784 4.170 0.000 0.000 0.248 27 I C 2.574 178.809 176.117 0.196 0.000 1.107 27 I CA 1.620 63.026 61.300 0.176 0.000 1.373 27 I CB -0.388 37.638 38.000 0.043 0.000 1.055 27 I HN 0.412 nan 8.210 nan 0.000 0.418 28 S N 0.644 116.425 115.700 0.135 0.000 2.382 28 S HA -0.119 4.351 4.470 0.000 0.000 0.228 28 S C 2.192 176.855 174.600 0.106 0.000 1.027 28 S CA 1.042 59.302 58.200 0.100 0.000 0.991 28 S CB -1.290 61.948 63.200 0.063 0.000 0.823 28 S HN 0.490 nan 8.310 nan 0.000 0.469 29 G N 0.297 109.164 108.800 0.112 0.000 2.422 29 G HA2 -0.154 3.806 3.960 0.000 0.000 0.218 29 G HA3 -0.154 3.806 3.960 0.000 0.000 0.218 29 G C 1.042 175.947 174.900 0.009 0.000 1.146 29 G CA 0.705 45.825 45.100 0.033 0.000 0.769 29 G HN 0.642 nan 8.290 nan 0.000 0.547 30 W N 0.953 122.253 121.300 0.000 0.000 2.388 30 W HA 0.202 4.862 4.660 -0.000 0.000 0.294 30 W C 2.956 179.475 176.519 -0.000 0.000 1.212 30 W CA 1.049 58.394 57.345 -0.000 0.000 1.271 30 W CB -0.246 29.213 29.460 -0.000 0.000 1.126 30 W HN 0.252 nan 8.180 nan 0.000 0.535 31 A N 0.317 123.269 122.820 0.220 0.000 1.969 31 A HA -0.135 4.185 4.320 0.000 0.000 0.218 31 A C 1.971 179.599 177.584 0.073 0.000 1.169 31 A CA 1.387 53.498 52.037 0.123 0.000 0.635 31 A CB -0.559 18.496 19.000 0.092 0.000 0.810 31 A HN 0.287 nan 8.150 nan 0.000 0.445 32 R N -1.154 119.378 120.500 0.053 0.000 2.075 32 R HA -0.043 4.297 4.340 0.000 0.000 0.232 32 R C 2.011 178.312 176.300 0.001 0.000 1.126 32 R CA 1.269 57.380 56.100 0.018 0.000 0.963 32 R CB -0.559 29.742 30.300 0.002 0.000 0.858 32 R HN 0.354 nan 8.270 nan 0.000 0.435 33 V N 1.381 121.284 119.914 -0.017 0.000 2.626 33 V HA -0.194 3.926 4.120 0.000 0.000 0.252 33 V C 1.540 177.633 176.094 -0.002 0.000 1.067 33 V CA 1.749 64.024 62.300 -0.040 0.000 1.081 33 V CB -0.152 31.601 31.823 -0.117 0.000 0.686 33 V HN 0.318 nan 8.190 nan 0.000 0.468 34 E N -0.631 119.590 120.200 0.035 0.000 2.110 34 E HA -0.266 4.084 4.350 0.000 0.000 0.193 34 E C 2.237 178.853 176.600 0.027 0.000 0.988 34 E CA 1.503 57.930 56.400 0.045 0.000 0.804 34 E CB -0.104 29.638 29.700 0.069 0.000 0.745 34 E HN 0.705 nan 8.360 nan 0.000 0.458 35 Q N 0.133 119.946 119.800 0.021 0.000 2.172 35 Q HA -0.088 4.252 4.340 0.000 0.000 0.200 35 Q C 2.171 178.174 176.000 0.005 0.000 0.964 35 Q CA 0.789 56.600 55.803 0.013 0.000 0.855 35 Q CB 0.050 28.795 28.738 0.013 0.000 0.918 35 Q HN 0.355 nan 8.270 nan 0.000 0.444 36 I N 0.682 121.252 120.570 -0.001 0.000 2.252 36 I HA -0.261 3.909 4.170 0.000 0.000 0.245 36 I C 2.013 178.127 176.117 -0.005 0.000 1.102 36 I CA 1.151 62.447 61.300 -0.008 0.000 1.385 36 I CB -0.139 37.850 38.000 -0.019 0.000 1.064 36 I HN 0.113 nan 8.210 nan 0.000 0.414 37 K N 0.998 121.397 120.400 -0.001 0.000 2.097 37 K HA -0.113 4.207 4.320 0.000 0.000 0.206 37 K C 2.233 178.836 176.600 0.006 0.000 1.049 37 K CA 1.492 57.781 56.287 0.003 0.000 0.933 37 K CB -0.243 32.263 32.500 0.010 0.000 0.717 37 K HN 0.292 nan 8.250 nan 0.000 0.442 38 A N 1.340 124.165 122.820 0.008 0.000 1.969 38 A HA -0.030 4.290 4.320 0.000 0.000 0.218 38 A C 2.319 179.906 177.584 0.005 0.000 1.169 38 A CA 1.540 53.582 52.037 0.008 0.000 0.635 38 A CB -0.516 18.490 19.000 0.011 0.000 0.810 38 A HN 0.313 nan 8.150 nan 0.000 0.445 39 A N 0.065 122.887 122.820 0.003 0.000 1.930 39 A HA -0.136 4.184 4.320 0.000 0.000 0.217 39 A C 2.095 179.679 177.584 -0.000 0.000 1.175 39 A CA 1.736 53.774 52.037 0.001 0.000 0.627 39 A CB -0.343 18.657 19.000 -0.001 0.000 0.815 39 A HN 0.547 nan 8.150 nan 0.000 0.443 40 K N -0.328 120.072 120.400 -0.001 0.000 2.062 40 K HA 0.037 4.357 4.320 0.000 0.000 0.205 40 K C 2.218 178.818 176.600 0.001 0.000 1.051 40 K CA 1.025 57.312 56.287 -0.001 0.000 0.941 40 K CB -0.289 32.210 32.500 -0.002 0.000 0.719 40 K HN 0.398 nan 8.250 nan 0.000 0.440 41 A N 1.542 124.363 122.820 0.002 0.000 2.067 41 A HA -0.129 4.191 4.320 0.000 0.000 0.219 41 A C 2.061 179.647 177.584 0.003 0.000 1.158 41 A CA 1.768 53.807 52.037 0.003 0.000 0.661 41 A CB -0.533 18.470 19.000 0.005 0.000 0.801 41 A HN 0.375 nan 8.150 nan 0.000 0.452 42 S N -1.399 114.303 115.700 0.003 0.000 2.515 42 S HA 0.069 4.539 4.470 0.000 0.000 0.231 42 S C 0.662 175.263 174.600 0.002 0.000 0.987 42 S CA 0.819 59.020 58.200 0.002 0.000 0.936 42 S CB -0.324 62.877 63.200 0.002 0.000 0.766 42 S HN 0.363 nan 8.310 nan 0.000 0.528 43 T N 0.267 114.822 114.554 0.001 0.000 2.907 43 T HA 0.621 4.971 4.350 0.000 0.000 0.292 43 T C 1.215 175.915 174.700 0.000 0.000 1.043 43 T CA -0.395 61.705 62.100 0.000 0.000 1.003 43 T CB 1.634 70.502 68.868 -0.000 0.000 1.084 43 T HN 0.130 nan 8.240 nan 0.000 0.483 44 G N 0.186 108.986 108.800 0.000 0.000 2.443 44 G HA2 -0.152 3.808 3.960 0.000 0.000 0.219 44 G HA3 -0.152 3.808 3.960 0.000 0.000 0.219 44 G C 1.113 176.013 174.900 -0.000 0.000 1.131 44 G CA 0.584 45.684 45.100 0.000 0.000 0.775 44 G HN 0.725 nan 8.290 nan 0.000 0.547 45 Q N -0.028 119.772 119.800 -0.001 0.000 2.224 45 Q HA 0.010 4.350 4.340 0.000 0.000 0.203 45 Q C 2.769 178.768 176.000 -0.002 0.000 0.970 45 Q CA 0.811 56.614 55.803 -0.001 0.000 0.865 45 Q CB -0.161 28.575 28.738 -0.002 0.000 0.922 45 Q HN 0.461 nan 8.270 nan 0.000 0.445 46 G N 0.976 109.775 108.800 -0.001 0.000 2.408 46 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 46 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 46 G C 1.401 176.300 174.900 -0.001 0.000 1.150 46 G CA 0.199 45.298 45.100 -0.002 0.000 0.776 46 G HN 0.178 nan 8.290 nan 0.000 0.542 47 R N -0.443 120.056 120.500 -0.000 0.000 2.092 47 R HA 0.056 4.396 4.340 0.000 0.000 0.231 47 R C 2.496 178.796 176.300 -0.000 0.000 1.119 47 R CA 0.883 56.983 56.100 0.000 0.000 0.970 47 R CB -0.566 29.735 30.300 0.001 0.000 0.864 47 R HN 0.268 nan 8.270 nan 0.000 0.440 48 V N 1.348 121.262 119.914 -0.001 0.000 2.667 48 V HA -0.175 3.945 4.120 0.000 0.000 0.252 48 V C 1.592 177.685 176.094 -0.001 0.000 1.065 48 V CA 1.709 64.009 62.300 -0.001 0.000 1.083 48 V CB -0.105 31.718 31.823 -0.001 0.000 0.692 48 V HN 0.300 nan 8.190 nan 0.000 0.468 49 E N -0.628 119.571 120.200 -0.002 0.000 2.106 49 E HA -0.244 4.106 4.350 0.000 0.000 0.192 49 E C 2.216 178.815 176.600 -0.003 0.000 0.984 49 E CA 1.390 57.788 56.400 -0.003 0.000 0.806 49 E CB -0.092 29.606 29.700 -0.004 0.000 0.750 49 E HN 0.691 nan 8.360 nan 0.000 0.458 50 Q N -0.123 119.676 119.800 -0.002 0.000 2.297 50 Q HA -0.021 4.319 4.340 0.000 0.000 0.204 50 Q C 2.015 178.015 176.000 -0.001 0.000 0.962 50 Q CA 0.820 56.622 55.803 -0.001 0.000 0.879 50 Q CB 0.081 28.819 28.738 -0.000 0.000 0.947 50 Q HN 0.189 nan 8.270 nan 0.000 0.462 51 A N 0.546 123.366 122.820 -0.000 0.000 2.066 51 A HA -0.094 4.226 4.320 0.000 0.000 0.218 51 A C 1.905 179.488 177.584 -0.001 0.000 1.157 51 A CA 0.838 52.875 52.037 -0.000 0.000 0.670 51 A CB -0.292 18.708 19.000 -0.000 0.000 0.804 51 A HN 0.281 nan 8.150 nan 0.000 0.453 52 M N -0.293 119.306 119.600 -0.001 0.000 2.419 52 M HA -0.019 4.461 4.480 0.000 0.000 0.264 52 M C -0.049 176.250 176.300 -0.002 0.000 1.082 52 M CA 0.634 55.933 55.300 -0.002 0.000 1.119 52 M CB -0.201 32.398 32.600 -0.002 0.000 1.398 52 M HN 0.157 nan 8.290 nan 0.000 0.453 53 T N 3.049 117.602 114.554 -0.002 0.000 2.744 53 T HA 0.431 4.781 4.350 0.000 0.000 0.291 53 T C -1.958 172.742 174.700 -0.000 0.000 0.957 53 T CA -1.009 61.090 62.100 -0.002 0.000 1.002 53 T CB 1.019 69.885 68.868 -0.002 0.000 0.919 53 T HN 0.177 nan 8.240 nan 0.000 0.468 54 P HA 0.565 nan 4.420 nan 0.000 0.292 54 P C -1.145 176.156 177.300 0.001 0.000 1.304 54 P CA -0.960 62.140 63.100 0.001 0.000 0.848 54 P CB 1.567 33.268 31.700 0.001 0.000 1.260 55 E N 0.208 120.409 120.200 0.002 0.000 2.255 55 E HA 0.499 4.849 4.350 0.000 0.000 0.245 55 E C -0.893 175.708 176.600 0.002 0.000 0.909 55 E CA -0.340 56.062 56.400 0.003 0.000 0.747 55 E CB 0.848 30.550 29.700 0.004 0.000 1.215 55 E HN 0.220 nan 8.360 nan 0.000 0.424 56 L N 1.185 122.409 121.223 0.002 0.000 2.301 56 L HA 0.384 4.724 4.340 0.000 0.000 0.249 56 L C -0.228 176.643 176.870 0.002 0.000 1.069 56 L CA -0.810 54.031 54.840 0.002 0.000 0.865 56 L CB 1.433 43.492 42.059 0.001 0.000 1.467 56 L HN 0.282 nan 8.230 nan 0.000 0.419 57 D N -0.111 120.290 120.400 0.002 0.000 2.384 57 D HA 0.162 4.802 4.640 0.000 0.000 0.244 57 D C -0.376 175.925 176.300 0.001 0.000 1.251 57 D CA -0.104 53.897 54.000 0.002 0.000 0.961 57 D CB 0.239 41.040 40.800 0.002 0.000 1.116 57 D HN 0.322 nan 8.370 nan 0.000 0.484 58 N N -0.841 117.859 118.700 0.001 0.000 2.444 58 N HA 0.426 5.166 4.740 0.000 0.000 0.255 58 N C 0.178 175.688 175.510 0.000 0.000 1.255 58 N CA -0.029 53.021 53.050 0.001 0.000 0.933 58 N CB 0.613 39.100 38.487 0.001 0.000 1.143 58 N HN 0.359 nan 8.380 nan 0.000 0.453 59 G N -1.337 107.463 108.800 -0.000 0.000 2.415 59 G HA2 0.680 4.640 3.960 0.000 0.000 0.327 59 G HA3 0.680 4.640 3.960 0.000 0.000 0.327 59 G C -0.899 174.001 174.900 -0.000 0.000 1.182 59 G CA -0.469 44.631 45.100 -0.000 0.000 0.924 59 G HN 0.646 nan 8.290 nan 0.000 0.470 60 A N 0.583 123.403 122.820 -0.000 0.000 2.288 60 A HA 1.013 5.333 4.320 0.000 0.000 0.328 60 A C 0.160 177.744 177.584 -0.000 0.000 1.123 60 A CA -0.074 51.962 52.037 -0.000 0.000 0.861 60 A CB 1.621 20.621 19.000 0.000 0.000 1.272 60 A HN 2.062 nan 8.150 nan 0.000 0.490 61 A N -0.903 121.917 122.820 -0.000 0.000 2.594 61 A HA 0.816 5.136 4.320 0.000 0.000 0.291 61 A C -1.183 176.400 177.584 -0.000 0.000 1.105 61 A CA -0.185 51.852 52.037 -0.000 0.000 0.694 61 A CB 1.490 20.490 19.000 -0.001 0.000 1.291 61 A HN 2.313 nan 8.150 nan 0.000 0.410 62 V N 0.394 120.308 119.914 -0.000 0.000 2.966 62 V HA 0.696 4.816 4.120 0.000 0.000 0.288 62 V C -1.871 174.222 176.094 -0.000 0.000 1.380 62 V CA -0.089 62.211 62.300 -0.000 0.000 0.966 62 V CB 1.461 33.284 31.823 -0.000 0.000 1.115 62 V HN 2.114 nan 8.190 nan 0.000 0.436 63 V N 6.192 126.106 119.914 -0.000 0.000 3.147 63 V HA 0.965 5.085 4.120 0.000 0.000 0.299 63 V C -1.641 174.453 176.094 -0.000 0.000 1.302 63 V CA 0.419 62.719 62.300 -0.000 0.000 1.015 63 V CB 2.118 33.941 31.823 -0.001 0.000 1.086 63 V HN 1.681 nan 8.190 nan 0.000 0.437 64 V N 4.200 124.113 119.914 -0.000 0.000 3.258 64 V HA 0.897 5.017 4.120 0.000 0.000 0.299 64 V C -1.101 174.993 176.094 -0.000 0.000 1.376 64 V CA 0.427 62.727 62.300 -0.000 0.000 1.063 64 V CB 2.269 34.092 31.823 -0.000 0.000 1.103 64 V HN 1.271 nan 8.190 nan 0.000 0.451 65 E N 0.689 120.889 120.200 -0.000 0.000 6.101 65 E HA 0.218 4.568 4.350 0.000 0.000 0.553 65 E C -1.131 175.469 176.600 -0.000 0.000 1.384 65 E CA 0.097 56.497 56.400 -0.000 0.000 3.041 65 E CB -0.579 29.121 29.700 -0.000 0.000 0.785 65 E HN 1.582 nan 8.360 nan 0.000 0.262 66 A N 2.016 124.836 122.820 -0.000 0.000 2.328 66 A HA 0.690 5.010 4.320 0.000 0.000 0.318 66 A C -1.695 175.889 177.584 -0.000 0.000 1.347 66 A CA -0.815 51.222 52.037 -0.000 0.000 0.842 66 A CB -0.148 18.852 19.000 -0.000 0.000 1.148 66 A HN 0.354 nan 8.150 nan 0.000 0.499 67 P HA 0.000 nan 4.420 nan 0.000 0.216 67 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 67 P CB 0.000 31.700 31.700 -0.001 0.000 0.726