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 2qov_1_3 DATA FIRST_RESID 1 DATA SEQUENCE PKIKTVRGAA KRFKKTGKGG FKHKHANLRH ILTKKATKRK RHLRPKAMVS DATA SEQUENCE KGDLGLVIAC LPYA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.335 177.300 0.058 0.000 1.155 1 P CA 0.000 63.121 63.100 0.035 0.000 0.800 1 P CB 0.000 31.716 31.700 0.028 0.000 0.726 2 K N 2.122 122.570 120.400 0.079 0.000 2.168 2 K HA 0.496 4.816 4.320 0.000 0.000 0.258 2 K C 0.390 177.095 176.600 0.175 0.000 1.010 2 K CA -0.740 55.641 56.287 0.156 0.000 0.929 2 K CB 1.161 33.769 32.500 0.180 0.000 0.998 2 K HN 0.353 nan 8.250 nan 0.000 0.479 3 I N 1.749 122.478 120.570 0.265 0.000 2.648 3 I HA -0.043 4.127 4.170 0.000 0.000 0.284 3 I C 0.525 176.786 176.117 0.241 0.000 1.153 3 I CA 0.211 61.631 61.300 0.200 0.000 1.426 3 I CB 0.368 38.430 38.000 0.103 0.000 1.381 3 I HN 0.372 nan 8.210 nan 0.000 0.571 4 K N 4.824 125.302 120.400 0.129 0.000 2.211 4 K HA 0.285 4.605 4.320 0.000 0.000 0.275 4 K C -0.224 176.433 176.600 0.095 0.000 1.024 4 K CA -0.542 55.802 56.287 0.095 0.000 0.887 4 K CB 1.296 33.826 32.500 0.050 0.000 1.084 4 K HN 0.614 nan 8.250 nan 0.000 0.463 5 T N -1.406 113.210 114.554 0.103 0.000 2.832 5 T HA 0.141 4.491 4.350 0.000 0.000 0.296 5 T C 0.550 175.280 174.700 0.050 0.000 0.968 5 T CA -0.939 61.213 62.100 0.087 0.000 1.107 5 T CB 0.693 69.628 68.868 0.112 0.000 0.916 5 T HN 0.193 nan 8.240 nan 0.000 0.517 6 V N 4.588 124.522 119.914 0.034 0.000 2.415 6 V HA 0.030 4.150 4.120 0.000 0.000 0.252 6 V C 1.959 178.073 176.094 0.035 0.000 1.043 6 V CA -0.338 61.977 62.300 0.025 0.000 1.149 6 V CB -1.358 30.473 31.823 0.012 0.000 1.143 6 V HN 0.794 nan 8.190 nan 0.000 0.478 7 R N 4.679 125.198 120.500 0.032 0.000 2.179 7 R HA -0.197 4.143 4.340 0.000 0.000 0.238 7 R C 2.385 178.706 176.300 0.036 0.000 1.119 7 R CA 2.278 58.397 56.100 0.032 0.000 0.915 7 R CB -1.336 28.977 30.300 0.021 0.000 0.870 7 R HN 0.758 nan 8.270 nan 0.000 0.432 8 G N -0.730 108.087 108.800 0.028 0.000 2.562 8 G HA2 -0.291 3.669 3.960 0.000 0.000 0.223 8 G HA3 -0.291 3.669 3.960 0.000 0.000 0.223 8 G C 1.469 176.395 174.900 0.045 0.000 1.102 8 G CA 1.310 46.426 45.100 0.026 0.000 0.742 8 G HN 0.532 nan 8.290 nan 0.000 0.587 9 A N 1.079 123.941 122.820 0.071 0.000 1.872 9 A HA 0.409 4.729 4.320 0.000 0.000 0.214 9 A C 2.746 180.443 177.584 0.190 0.000 1.187 9 A CA 1.864 53.989 52.037 0.146 0.000 0.614 9 A CB -0.771 18.291 19.000 0.103 0.000 0.826 9 A HN 0.906 nan 8.150 nan 0.000 0.442 10 A N -0.406 122.488 122.820 0.125 0.000 2.259 10 A HA -0.073 4.247 4.320 0.000 0.000 0.212 10 A C 1.607 179.247 177.584 0.093 0.000 1.178 10 A CA 1.337 53.451 52.037 0.129 0.000 0.734 10 A CB -0.435 18.622 19.000 0.096 0.000 0.774 10 A HN 0.534 nan 8.150 nan 0.000 0.481 11 K N -0.943 119.488 120.400 0.051 0.000 2.437 11 K HA 0.211 4.531 4.320 0.000 0.000 0.205 11 K C 0.652 177.213 176.600 -0.065 0.000 1.026 11 K CA 0.040 56.329 56.287 0.004 0.000 1.153 11 K CB 0.336 32.835 32.500 -0.001 0.000 0.863 11 K HN 0.430 nan 8.250 nan 0.000 0.502 12 R N -0.971 119.449 120.500 -0.133 0.000 2.591 12 R HA 0.211 4.551 4.340 0.000 0.000 0.288 12 R C -0.430 175.455 176.300 -0.691 0.000 0.947 12 R CA -0.075 55.763 56.100 -0.437 0.000 1.085 12 R CB 0.639 30.555 30.300 -0.642 0.000 1.618 12 R HN -0.074 nan 8.270 nan 0.000 0.524 13 F N 1.472 121.453 119.950 0.050 0.000 2.640 13 F HA 0.550 5.077 4.527 -0.000 0.000 0.324 13 F C -0.603 175.304 175.800 0.178 0.000 1.077 13 F CA -1.052 57.013 58.000 0.109 0.000 0.965 13 F CB 1.561 40.552 39.000 -0.015 0.000 1.351 13 F HN -0.341 nan 8.300 nan 0.000 0.487 14 K N 1.386 122.100 120.400 0.523 0.000 2.579 14 K HA 0.241 4.561 4.320 0.000 0.000 0.257 14 K C -1.651 175.117 176.600 0.281 0.000 0.950 14 K CA -0.761 55.744 56.287 0.362 0.000 0.862 14 K CB 1.748 34.358 32.500 0.184 0.000 1.317 14 K HN 0.694 nan 8.250 nan 0.000 0.436 15 K N 1.543 122.021 120.400 0.129 0.000 2.542 15 K HA -0.009 4.311 4.320 0.000 0.000 0.276 15 K C 0.366 176.871 176.600 -0.158 0.000 0.963 15 K CA 1.239 57.364 56.287 -0.269 0.000 0.975 15 K CB 0.448 32.831 32.500 -0.194 0.000 0.901 15 K HN 0.880 nan 8.250 nan 0.000 0.506 16 T N -0.930 113.487 114.554 -0.229 0.000 2.619 16 T HA 0.332 4.682 4.350 0.000 0.000 0.244 16 T C 1.350 175.986 174.700 -0.106 0.000 0.893 16 T CA -0.198 61.832 62.100 -0.118 0.000 1.093 16 T CB 0.640 69.454 68.868 -0.091 0.000 1.567 16 T HN 0.467 nan 8.240 nan 0.000 0.549 17 G N 0.627 109.382 108.800 -0.075 0.000 2.615 17 G HA2 0.260 4.220 3.960 0.000 0.000 0.213 17 G HA3 0.260 4.220 3.960 0.000 0.000 0.213 17 G C 0.386 175.242 174.900 -0.073 0.000 1.135 17 G CA 1.219 46.283 45.100 -0.059 0.000 0.772 17 G HN 1.129 nan 8.290 nan 0.000 0.542 18 K N -4.551 115.782 120.400 -0.111 0.000 2.441 18 K HA 0.423 4.743 4.320 0.000 0.000 0.288 18 K C 1.515 177.995 176.600 -0.200 0.000 0.692 18 K CA -0.025 56.191 56.287 -0.118 0.000 0.566 18 K CB -0.533 31.921 32.500 -0.077 0.000 1.286 18 K HN -0.060 nan 8.250 nan 0.000 0.371 19 G N 0.558 109.259 108.800 -0.164 0.000 2.499 19 G HA2 0.018 3.978 3.960 0.000 0.000 0.221 19 G HA3 0.018 3.978 3.960 0.000 0.000 0.221 19 G C 0.794 175.470 174.900 -0.373 0.000 1.109 19 G CA 0.770 45.744 45.100 -0.210 0.000 0.749 19 G HN 0.692 nan 8.290 nan 0.000 0.568 20 G N -1.319 107.325 108.800 -0.260 0.000 2.744 20 G HA2 0.304 4.264 3.960 0.000 0.000 0.257 20 G HA3 0.304 4.264 3.960 0.000 0.000 0.257 20 G C 0.155 174.767 174.900 -0.480 0.000 1.244 20 G CA -0.106 44.884 45.100 -0.183 0.000 0.916 20 G HN 0.161 nan 8.290 nan 0.000 0.564 21 F N -1.233 118.761 119.950 0.074 0.000 2.743 21 F HA 0.317 4.844 4.527 0.000 0.000 0.356 21 F C 0.693 176.594 175.800 0.169 0.000 0.845 21 F CA 0.292 58.372 58.000 0.134 0.000 1.058 21 F CB 0.177 39.282 39.000 0.175 0.000 0.952 21 F HN 0.565 nan 8.300 nan 0.000 0.620 22 K N 0.655 121.255 120.400 0.333 0.000 2.672 22 K HA -0.237 4.083 4.320 0.000 0.000 0.595 22 K C -0.858 175.874 176.600 0.220 0.000 2.575 22 K CA 1.225 57.612 56.287 0.167 0.000 1.990 22 K CB -0.290 32.241 32.500 0.052 0.000 2.751 22 K HN 0.654 nan 8.250 nan 0.000 0.150 23 H N -0.468 118.602 119.070 -0.000 0.000 3.054 23 H HA 0.634 5.190 4.556 0.000 0.000 0.271 23 H C -1.642 173.578 175.328 -0.181 0.000 1.551 23 H CA -1.057 54.908 56.048 -0.138 0.000 1.196 23 H CB 0.789 30.407 29.762 -0.239 0.000 1.867 23 H HN 0.364 nan 8.280 nan 0.000 0.637 24 K N 1.158 121.640 120.400 0.137 0.000 2.235 24 K HA 0.240 4.560 4.320 0.000 0.000 0.266 24 K C -0.831 175.918 176.600 0.249 0.000 0.980 24 K CA -0.578 55.748 56.287 0.064 0.000 0.849 24 K CB 0.510 33.024 32.500 0.023 0.000 1.098 24 K HN 0.710 nan 8.250 nan 0.000 0.445 25 H N 0.969 120.127 119.070 0.145 0.000 2.852 25 H HA 0.077 4.633 4.556 -0.000 0.000 0.362 25 H C 0.228 175.625 175.328 0.115 0.000 1.122 25 H CA 0.432 56.586 56.048 0.177 0.000 1.419 25 H CB 1.028 30.842 29.762 0.085 0.000 1.401 25 H HN 0.700 nan 8.280 nan 0.000 0.609 26 A N 1.473 124.450 122.820 0.263 0.000 2.378 26 A HA 0.304 4.624 4.320 0.000 0.000 0.293 26 A C 0.623 178.266 177.584 0.098 0.000 1.250 26 A CA -0.162 51.953 52.037 0.130 0.000 0.915 26 A CB 0.230 19.282 19.000 0.087 0.000 1.402 26 A HN 0.912 nan 8.150 nan 0.000 0.502 27 N N -3.222 115.515 118.700 0.062 0.000 2.815 27 N HA -0.166 4.574 4.740 0.000 0.000 0.247 27 N C -0.618 174.916 175.510 0.042 0.000 1.030 27 N CA 1.224 54.296 53.050 0.038 0.000 0.881 27 N CB -1.249 37.252 38.487 0.022 0.000 1.134 27 N HN 0.533 nan 8.380 nan 0.000 0.582 28 L N 0.340 121.599 121.223 0.060 0.000 2.457 28 L HA 0.520 4.860 4.340 0.000 0.000 0.252 28 L C 0.544 177.450 176.870 0.060 0.000 1.132 28 L CA -0.092 54.781 54.840 0.055 0.000 0.938 28 L CB 0.209 42.303 42.059 0.059 0.000 1.246 28 L HN 0.333 nan 8.230 nan 0.000 0.476 29 R N 0.767 121.310 120.500 0.073 0.000 2.374 29 R HA 0.135 4.475 4.340 0.000 0.000 0.064 29 R C -0.542 175.831 176.300 0.121 0.000 0.519 29 R CA -0.395 55.748 56.100 0.071 0.000 0.886 29 R CB -0.740 29.592 30.300 0.054 0.000 0.970 29 R HN 0.492 nan 8.270 nan 0.000 0.542 30 H N 1.014 120.088 119.070 0.006 0.000 3.079 30 H HA 0.345 4.901 4.556 -0.000 0.000 0.356 30 H C -0.755 174.575 175.328 0.003 0.000 1.221 30 H CA -0.519 55.532 56.048 0.004 0.000 1.185 30 H CB 1.941 31.705 29.762 0.004 0.000 1.882 30 H HN 0.187 nan 8.280 nan 0.000 0.543 31 I N 5.098 125.796 120.570 0.214 0.000 6.340 31 I HA -0.327 3.843 4.170 0.000 0.000 0.126 31 I C -0.942 175.177 176.117 0.005 0.000 1.427 31 I CA 0.902 62.205 61.300 0.005 0.000 2.506 31 I CB -0.317 37.558 38.000 -0.208 0.000 2.696 31 I HN 0.631 nan 8.210 nan 0.000 0.291 32 L N 4.546 125.784 121.223 0.025 0.000 2.713 32 L HA 0.046 4.386 4.340 0.000 0.000 0.223 32 L C 1.972 178.844 176.870 0.004 0.000 1.040 32 L CA 0.730 55.578 54.840 0.013 0.000 0.894 32 L CB -0.636 41.437 42.059 0.022 0.000 1.361 32 L HN 0.682 nan 8.230 nan 0.000 0.490 33 T N 1.671 116.230 114.554 0.008 0.000 2.751 33 T HA -0.237 4.113 4.350 0.000 0.000 0.268 33 T C 1.364 176.062 174.700 -0.003 0.000 1.045 33 T CA 2.210 64.312 62.100 0.003 0.000 1.142 33 T CB -0.156 68.716 68.868 0.007 0.000 0.851 33 T HN 0.431 nan 8.240 nan 0.000 0.474 34 K N 0.246 120.642 120.400 -0.006 0.000 2.469 34 K HA 0.290 4.610 4.320 0.000 0.000 0.201 34 K C 0.189 176.781 176.600 -0.013 0.000 1.028 34 K CA -0.071 56.210 56.287 -0.010 0.000 1.170 34 K CB 0.361 32.853 32.500 -0.013 0.000 0.874 34 K HN 0.139 nan 8.250 nan 0.000 0.507 35 K N 1.163 121.555 120.400 -0.013 0.000 2.324 35 K HA 0.449 4.769 4.320 0.000 0.000 0.253 35 K C -0.798 175.792 176.600 -0.017 0.000 0.932 35 K CA -0.919 55.359 56.287 -0.015 0.000 0.799 35 K CB 2.000 34.491 32.500 -0.015 0.000 1.154 35 K HN 0.181 nan 8.250 nan 0.000 0.425 36 A N 1.650 124.459 122.820 -0.019 0.000 2.546 36 A HA -0.011 4.309 4.320 0.000 0.000 0.243 36 A C 1.486 179.048 177.584 -0.037 0.000 1.063 36 A CA 0.447 52.469 52.037 -0.024 0.000 0.757 36 A CB -0.148 18.839 19.000 -0.021 0.000 0.991 36 A HN 0.950 nan 8.150 nan 0.000 0.503 37 T N 1.135 115.664 114.554 -0.042 0.000 2.720 37 T HA -0.272 4.078 4.350 0.000 0.000 0.268 37 T C 1.771 176.413 174.700 -0.096 0.000 1.037 37 T CA 1.754 63.821 62.100 -0.056 0.000 1.144 37 T CB -0.381 68.457 68.868 -0.049 0.000 0.864 37 T HN 0.772 nan 8.240 nan 0.000 0.444 38 K N 1.369 121.702 120.400 -0.112 0.000 1.987 38 K HA -0.230 4.090 4.320 0.000 0.000 0.216 38 K C 2.705 179.170 176.600 -0.225 0.000 1.051 38 K CA 1.722 57.886 56.287 -0.204 0.000 0.942 38 K CB -0.416 32.008 32.500 -0.127 0.000 0.722 38 K HN 0.368 nan 8.250 nan 0.000 0.444 39 R N 0.743 121.192 120.500 -0.086 0.000 2.174 39 R HA -0.193 4.147 4.340 0.000 0.000 0.253 39 R C 1.898 178.167 176.300 -0.052 0.000 1.165 39 R CA 1.995 58.080 56.100 -0.026 0.000 0.984 39 R CB -0.014 30.278 30.300 -0.013 0.000 0.873 39 R HN 0.281 nan 8.270 nan 0.000 0.456 40 K N -0.319 120.035 120.400 -0.075 0.000 2.067 40 K HA -0.107 4.213 4.320 0.000 0.000 0.203 40 K C 2.194 178.751 176.600 -0.072 0.000 1.048 40 K CA 0.937 57.189 56.287 -0.058 0.000 0.954 40 K CB -0.223 32.253 32.500 -0.040 0.000 0.737 40 K HN 0.154 nan 8.250 nan 0.000 0.444 41 R N 1.290 121.706 120.500 -0.139 0.000 2.119 41 R HA -0.188 4.152 4.340 0.000 0.000 0.246 41 R C 1.154 177.408 176.300 -0.075 0.000 1.146 41 R CA 1.779 57.792 56.100 -0.144 0.000 0.962 41 R CB -0.342 29.809 30.300 -0.248 0.000 0.863 41 R HN 0.404 nan 8.270 nan 0.000 0.442 42 H N -0.634 118.413 119.070 -0.038 0.000 2.574 42 H HA 0.066 4.622 4.556 0.000 0.000 0.277 42 H C 0.998 176.247 175.328 -0.132 0.000 1.058 42 H CA 0.066 56.079 56.048 -0.058 0.000 1.171 42 H CB 0.234 29.954 29.762 -0.069 0.000 1.304 42 H HN 0.258 nan 8.280 nan 0.000 0.620 43 L N -1.549 119.677 121.223 0.005 0.000 2.806 43 L HA 0.136 4.476 4.340 0.000 0.000 0.242 43 L C 2.247 179.216 176.870 0.164 0.000 1.068 43 L CA 0.008 54.829 54.840 -0.031 0.000 0.923 43 L CB 0.096 42.120 42.059 -0.059 0.000 1.364 43 L HN 0.057 nan 8.230 nan 0.000 0.511 44 R N 0.976 121.531 120.500 0.091 0.000 2.096 44 R HA -0.092 4.248 4.340 0.000 0.000 0.240 44 R C -1.257 175.099 176.300 0.094 0.000 1.139 44 R CA 1.157 57.304 56.100 0.078 0.000 0.952 44 R CB -1.293 29.031 30.300 0.040 0.000 0.854 44 R HN 0.275 nan 8.270 nan 0.000 0.436 45 P HA 0.007 nan 4.420 nan 0.000 0.272 45 P C -1.095 176.231 177.300 0.042 0.000 1.254 45 P CA 0.394 63.540 63.100 0.077 0.000 0.795 45 P CB 0.472 32.223 31.700 0.086 0.000 1.022 46 K N 0.006 120.376 120.400 -0.049 0.000 2.235 46 K HA 0.631 4.951 4.320 0.000 0.000 0.266 46 K C -0.013 176.436 176.600 -0.251 0.000 0.980 46 K CA -0.648 55.523 56.287 -0.193 0.000 0.849 46 K CB 1.620 34.044 32.500 -0.127 0.000 1.098 46 K HN 0.534 nan 8.250 nan 0.000 0.445 47 A N 3.697 126.194 122.820 -0.539 0.000 2.282 47 A HA 0.594 4.914 4.320 0.000 0.000 0.319 47 A C 0.278 177.677 177.584 -0.308 0.000 1.121 47 A CA -0.628 51.178 52.037 -0.384 0.000 0.836 47 A CB 0.509 19.252 19.000 -0.427 0.000 1.146 47 A HN 0.604 nan 8.150 nan 0.000 0.494 48 M N 0.638 120.182 119.600 -0.093 0.000 2.036 48 M HA 0.118 4.598 4.480 0.000 0.000 0.276 48 M C 1.571 177.955 176.300 0.140 0.000 1.262 48 M CA -0.092 55.223 55.300 0.025 0.000 1.097 48 M CB 0.164 32.789 32.600 0.042 0.000 1.386 48 M HN 0.544 nan 8.290 nan 0.000 0.482 49 V N 0.817 120.862 119.914 0.217 0.000 2.284 49 V HA -0.230 3.890 4.120 0.000 0.000 0.213 49 V C 1.494 177.713 176.094 0.207 0.000 0.958 49 V CA 2.748 65.215 62.300 0.278 0.000 1.018 49 V CB -0.858 31.112 31.823 0.246 0.000 0.661 49 V HN 1.051 nan 8.190 nan 0.000 0.482 50 S N -3.516 112.264 115.700 0.134 0.000 2.184 50 S HA 0.129 4.599 4.470 0.000 0.000 0.253 50 S C 0.804 175.444 174.600 0.066 0.000 0.950 50 S CA 0.565 58.823 58.200 0.098 0.000 1.541 50 S CB 0.045 63.295 63.200 0.083 0.000 1.172 50 S HN 0.424 nan 8.310 nan 0.000 0.577 51 K N 1.027 121.465 120.400 0.062 0.000 3.495 51 K HA -0.159 4.161 4.320 0.000 0.000 0.315 51 K C 0.905 177.523 176.600 0.031 0.000 1.301 51 K CA 1.863 58.176 56.287 0.044 0.000 0.985 51 K CB -1.664 30.858 32.500 0.038 0.000 1.244 51 K HN 0.727 nan 8.250 nan 0.000 0.433 52 G N -1.150 107.668 108.800 0.029 0.000 2.868 52 G HA2 0.020 3.980 3.960 0.000 0.000 0.201 52 G HA3 0.020 3.980 3.960 0.000 0.000 0.201 52 G C 0.710 175.613 174.900 0.005 0.000 1.130 52 G CA 0.348 45.458 45.100 0.017 0.000 0.777 52 G HN 0.224 nan 8.290 nan 0.000 0.680 53 D N 0.730 121.132 120.400 0.004 0.000 2.340 53 D HA 0.036 4.676 4.640 0.000 0.000 0.220 53 D C 2.344 178.611 176.300 -0.054 0.000 1.039 53 D CA -0.161 53.826 54.000 -0.022 0.000 0.866 53 D CB 0.749 41.539 40.800 -0.016 0.000 0.913 53 D HN 0.165 nan 8.370 nan 0.000 0.523 54 L N 1.570 122.778 121.223 -0.025 0.000 1.997 54 L HA -0.140 4.200 4.340 0.000 0.000 0.216 54 L C 2.220 179.047 176.870 -0.072 0.000 1.074 54 L CA 2.354 57.176 54.840 -0.031 0.000 0.763 54 L CB -1.229 40.861 42.059 0.051 0.000 0.890 54 L HN 0.080 nan 8.230 nan 0.000 0.434 55 G N -0.457 108.321 108.800 -0.038 0.000 2.596 55 G HA2 -0.361 3.599 3.960 0.000 0.000 0.223 55 G HA3 -0.361 3.599 3.960 0.000 0.000 0.223 55 G C 1.625 176.469 174.900 -0.092 0.000 1.120 55 G CA 1.398 46.471 45.100 -0.045 0.000 0.752 55 G HN 0.455 nan 8.290 nan 0.000 0.596 56 L N 0.328 121.477 121.223 -0.123 0.000 1.961 56 L HA -0.112 4.228 4.340 0.000 0.000 0.210 56 L C 3.213 179.930 176.870 -0.255 0.000 1.072 56 L CA 1.874 56.619 54.840 -0.158 0.000 0.749 56 L CB -0.588 41.380 42.059 -0.152 0.000 0.889 56 L HN 0.180 nan 8.230 nan 0.000 0.432 57 V N 0.071 119.729 119.914 -0.428 0.000 2.250 57 V HA -0.318 3.802 4.120 0.000 0.000 0.250 57 V C 1.834 177.595 176.094 -0.554 0.000 1.060 57 V CA 2.109 63.977 62.300 -0.721 0.000 1.030 57 V CB -1.314 29.747 31.823 -1.270 0.000 0.643 57 V HN 0.533 nan 8.190 nan 0.000 0.445 58 I N -0.113 120.238 120.570 -0.364 0.000 3.330 58 I HA 0.391 4.561 4.170 0.000 0.000 0.299 58 I C 1.135 177.200 176.117 -0.087 0.000 1.142 58 I CA 0.855 62.092 61.300 -0.106 0.000 1.406 58 I CB -0.958 37.093 38.000 0.084 0.000 1.085 58 I HN 0.263 nan 8.210 nan 0.000 0.589 59 A N -0.356 122.383 122.820 -0.135 0.000 2.599 59 A HA 0.187 4.507 4.320 0.000 0.000 0.162 59 A C 1.451 178.982 177.584 -0.088 0.000 1.654 59 A CA -0.008 51.975 52.037 -0.090 0.000 1.214 59 A CB -0.233 18.718 19.000 -0.083 0.000 1.505 59 A HN 0.556 nan 8.150 nan 0.000 0.481 60 C N 0.133 119.353 119.300 -0.133 0.000 2.912 60 C HA 0.502 4.962 4.460 0.000 0.000 0.274 60 C C 0.808 175.755 174.990 -0.070 0.000 1.248 60 C CA 0.169 59.127 59.018 -0.099 0.000 1.694 60 C CB -0.995 26.668 27.740 -0.129 0.000 2.024 60 C HN 0.477 nan 8.230 nan 0.000 0.605 61 L N 0.355 121.522 121.223 -0.094 0.000 2.913 61 L HA 0.218 4.558 4.340 0.000 0.000 0.283 61 L C -1.919 174.975 176.870 0.039 0.000 1.336 61 L CA -1.016 53.815 54.840 -0.016 0.000 0.815 61 L CB 0.242 42.267 42.059 -0.057 0.000 1.188 61 L HN -0.025 nan 8.230 nan 0.000 0.551 62 P HA -0.207 nan 4.420 nan 0.000 0.214 62 P C 0.716 178.005 177.300 -0.019 0.000 1.163 62 P CA 1.355 64.439 63.100 -0.026 0.000 0.889 62 P CB 0.047 31.697 31.700 -0.083 0.000 0.790 63 Y N -0.522 119.799 120.300 0.034 0.000 2.922 63 Y HA 0.299 4.849 4.550 -0.000 0.000 0.379 63 Y C 1.036 176.969 175.900 0.054 0.000 1.057 63 Y CA -0.279 57.843 58.100 0.037 0.000 1.687 63 Y CB -1.187 37.289 38.460 0.027 0.000 1.707 63 Y HN -0.074 nan 8.280 nan 0.000 0.462 64 A N 0.000 122.932 122.820 0.187 0.000 2.254 64 A HA 0.000 4.320 4.320 0.000 0.000 0.244 64 A CA 0.000 52.148 52.037 0.185 0.000 0.836 64 A CB 0.000 19.140 19.000 0.233 0.000 0.831 64 A HN 0.000 nan 8.150 nan 0.000 0.486