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 1djt_1_A DATA FIRST_RESID 1 DATA SEQUENCE VRDAYIAKPH NcVYEcARNE YcNDLcTKNG AKSGYcQWVG KYGNGcWcIE DATA SEQUENCE LPDNVPIRVP GKcH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.067 176.094 -0.046 0.000 1.182 1 V CA 0.000 62.276 62.300 -0.041 0.000 1.235 1 V CB 0.000 31.800 31.823 -0.038 0.000 1.184 2 R N -0.168 120.287 120.500 -0.075 0.000 2.734 2 R HA 0.786 5.130 4.340 0.007 0.000 0.271 2 R C -2.075 174.128 176.300 -0.163 0.000 1.021 2 R CA -0.742 55.307 56.100 -0.086 0.000 0.893 2 R CB 2.080 32.335 30.300 -0.075 0.000 1.244 2 R HN 0.636 nan 8.270 nan 0.000 0.464 3 D N 0.303 120.595 120.400 -0.180 0.000 2.233 3 D HA 0.728 5.372 4.640 0.007 0.000 0.240 3 D C -0.717 175.102 176.300 -0.802 0.000 1.074 3 D CA -0.037 53.721 54.000 -0.403 0.000 0.838 3 D CB 1.858 42.618 40.800 -0.066 0.000 1.124 3 D HN 0.797 nan 8.370 nan 0.000 0.475 4 A N 1.666 123.677 122.820 -1.349 0.000 2.540 4 A HA 0.465 4.789 4.320 0.007 0.000 0.291 4 A C -1.733 175.284 177.584 -0.945 0.000 1.083 4 A CA -0.856 50.501 52.037 -1.134 0.000 0.650 4 A CB 0.427 19.188 19.000 -0.398 0.000 1.292 4 A HN 0.408 nan 8.150 nan 0.000 0.435 5 Y N 0.460 120.542 120.300 -0.364 0.000 2.402 5 Y HA 0.393 4.947 4.550 0.007 0.000 0.333 5 Y C 0.889 176.691 175.900 -0.163 0.000 1.076 5 Y CA 0.382 58.412 58.100 -0.116 0.000 1.299 5 Y CB 0.830 39.328 38.460 0.062 0.000 1.197 5 Y HN 0.606 nan 8.280 nan 0.000 0.517 6 I N 3.659 124.236 120.570 0.012 0.000 2.648 6 I HA 0.299 4.473 4.170 0.007 0.000 0.284 6 I C 0.012 176.200 176.117 0.119 0.000 1.153 6 I CA -0.045 61.262 61.300 0.012 0.000 1.426 6 I CB 0.298 38.276 38.000 -0.037 0.000 1.381 6 I HN 0.735 nan 8.210 nan 0.000 0.571 7 A N 8.037 130.882 122.820 0.042 0.000 2.295 7 A HA 0.589 4.913 4.320 0.007 0.000 0.318 7 A C -0.696 176.896 177.584 0.013 0.000 1.134 7 A CA -0.727 51.295 52.037 -0.026 0.000 0.827 7 A CB 0.830 19.748 19.000 -0.136 0.000 1.136 7 A HN 0.770 nan 8.150 nan 0.000 0.493 8 K N 0.987 121.257 120.400 -0.216 0.000 2.281 8 K HA 0.698 5.022 4.320 0.007 0.000 0.242 8 K C -3.122 173.358 176.600 -0.200 0.000 0.971 8 K CA -2.036 54.087 56.287 -0.273 0.000 0.834 8 K CB 1.248 33.336 32.500 -0.686 0.000 1.181 8 K HN 0.246 nan 8.250 nan 0.000 0.435 9 P HA -0.046 nan 4.420 nan 0.000 0.265 9 P C -1.327 175.946 177.300 -0.046 0.000 1.193 9 P CA 0.201 63.275 63.100 -0.044 0.000 0.765 9 P CB 0.212 31.917 31.700 0.008 0.000 0.823 10 H N 3.728 122.709 119.070 -0.148 0.000 2.581 10 H HA 0.316 4.876 4.556 0.007 0.000 0.308 10 H C 0.254 175.425 175.328 -0.261 0.000 1.040 10 H CA -0.353 55.589 56.048 -0.176 0.000 1.231 10 H CB -0.137 29.534 29.762 -0.152 0.000 1.396 10 H HN 0.262 nan 8.280 nan 0.000 0.467 11 N N 3.063 121.369 118.700 -0.657 0.000 2.738 11 N HA -0.195 4.549 4.740 0.007 0.000 0.249 11 N C -1.595 173.664 175.510 -0.419 0.000 1.047 11 N CA 0.999 53.697 53.050 -0.587 0.000 0.707 11 N CB -1.587 36.478 38.487 -0.702 0.000 0.937 11 N HN 0.497 nan 8.380 nan 0.000 0.545 12 c N -0.536 117.862 118.600 -0.337 0.000 2.614 12 c HA 0.807 5.381 4.570 0.007 0.000 0.320 12 c C 0.903 174.832 174.090 -0.269 0.000 1.200 12 c CA -0.950 55.206 56.329 -0.287 0.000 1.700 12 c CB 1.310 43.673 42.510 -0.245 0.000 2.275 12 c HN 0.340 nan 8.230 nan 0.000 0.492 13 V N 0.094 119.875 119.914 -0.222 0.000 3.036 13 V HA 0.503 4.628 4.120 0.007 0.000 0.308 13 V C -1.100 174.934 176.094 -0.100 0.000 1.070 13 V CA -0.447 61.793 62.300 -0.101 0.000 1.056 13 V CB 0.553 32.349 31.823 -0.044 0.000 1.084 13 V HN 0.747 nan 8.190 nan 0.000 0.471 14 Y N 1.470 121.787 120.300 0.027 0.000 2.404 14 Y HA 0.392 4.947 4.550 0.007 0.000 0.344 14 Y C 1.020 176.959 175.900 0.066 0.000 0.995 14 Y CA -0.033 58.102 58.100 0.059 0.000 1.201 14 Y CB 0.383 38.898 38.460 0.091 0.000 1.151 14 Y HN 0.742 nan 8.280 nan 0.000 0.517 15 E N 2.741 123.024 120.200 0.139 0.000 2.410 15 E HA 0.335 4.690 4.350 0.007 0.000 0.255 15 E C -0.595 176.025 176.600 0.034 0.000 1.194 15 E CA -0.051 56.370 56.400 0.036 0.000 0.955 15 E CB 0.579 30.268 29.700 -0.018 0.000 0.988 15 E HN 0.730 nan 8.360 nan 0.000 0.461 16 c N -2.253 116.276 118.600 -0.120 0.000 3.239 16 c HA 0.750 5.325 4.570 0.007 0.000 0.329 16 c C 0.392 174.375 174.090 -0.179 0.000 1.252 16 c CA -0.359 55.889 56.329 -0.135 0.000 1.323 16 c CB 0.713 43.228 42.510 0.008 0.000 1.663 16 c HN 0.753 nan 8.230 nan 0.000 0.487 17 A N 0.867 123.671 122.820 -0.027 0.000 2.312 17 A HA 0.590 4.915 4.320 0.007 0.000 0.215 17 A C 0.654 178.429 177.584 0.319 0.000 1.256 17 A CA 0.245 52.423 52.037 0.235 0.000 0.966 17 A CB 0.195 19.279 19.000 0.140 0.000 1.053 17 A HN 1.073 nan 8.150 nan 0.000 0.510 18 R N -1.376 119.248 120.500 0.207 0.000 2.799 18 R HA 0.456 4.800 4.340 0.007 0.000 0.270 18 R C -0.702 175.742 176.300 0.240 0.000 1.010 18 R CA -0.733 55.505 56.100 0.231 0.000 0.916 18 R CB 0.476 30.874 30.300 0.164 0.000 1.228 18 R HN -0.092 nan 8.270 nan 0.000 0.469 19 N N 0.719 119.555 118.700 0.227 0.000 2.216 19 N HA -0.170 4.575 4.740 0.007 0.000 0.183 19 N C 1.160 176.779 175.510 0.182 0.000 1.017 19 N CA 1.261 54.445 53.050 0.223 0.000 0.861 19 N CB -0.023 38.589 38.487 0.207 0.000 0.986 19 N HN 0.696 nan 8.380 nan 0.000 0.428 20 E N 0.591 120.885 120.200 0.156 0.000 2.110 20 E HA -0.217 4.137 4.350 0.007 0.000 0.193 20 E C 1.764 178.435 176.600 0.119 0.000 0.988 20 E CA 0.746 57.217 56.400 0.117 0.000 0.804 20 E CB -0.165 29.595 29.700 0.100 0.000 0.745 20 E HN 0.441 nan 8.360 nan 0.000 0.458 21 Y N 0.709 121.029 120.300 0.034 0.000 2.128 21 Y HA -0.281 4.276 4.550 0.011 0.000 0.284 21 Y C 2.491 178.378 175.900 -0.021 0.000 1.154 21 Y CA 2.150 60.255 58.100 0.008 0.000 1.149 21 Y CB -0.437 38.036 38.460 0.022 0.000 0.976 21 Y HN 0.153 nan 8.280 nan 0.000 0.505 22 c N 0.173 118.815 118.600 0.069 0.000 2.457 22 c HA -0.113 4.461 4.570 0.007 0.000 0.278 22 c C 2.522 176.557 174.090 -0.092 0.000 1.309 22 c CA 1.280 57.573 56.329 -0.059 0.000 1.735 22 c CB -1.625 40.904 42.510 0.032 0.000 1.992 22 c HN 0.693 nan 8.230 nan 0.000 0.493 23 N N 1.509 120.202 118.700 -0.011 0.000 2.069 23 N HA -0.146 4.598 4.740 0.007 0.000 0.191 23 N C 1.183 176.647 175.510 -0.077 0.000 1.031 23 N CA 1.871 54.912 53.050 -0.014 0.000 0.852 23 N CB -0.265 38.243 38.487 0.035 0.000 1.018 23 N HN 0.417 nan 8.380 nan 0.000 0.423 24 D N -0.132 120.204 120.400 -0.105 0.000 2.117 24 D HA -0.140 4.505 4.640 0.007 0.000 0.197 24 D C 1.938 178.111 176.300 -0.211 0.000 0.987 24 D CA 0.596 54.512 54.000 -0.139 0.000 0.829 24 D CB -0.510 40.211 40.800 -0.131 0.000 0.961 24 D HN 0.256 nan 8.370 nan 0.000 0.460 25 L N 0.619 121.644 121.223 -0.330 0.000 2.017 25 L HA -0.153 4.192 4.340 0.007 0.000 0.208 25 L C 2.249 178.950 176.870 -0.281 0.000 1.073 25 L CA 1.579 56.184 54.840 -0.393 0.000 0.745 25 L CB -0.588 41.116 42.059 -0.592 0.000 0.894 25 L HN 0.056 nan 8.230 nan 0.000 0.432 26 c N -0.665 117.799 118.600 -0.227 0.000 2.436 26 c HA -0.173 4.401 4.570 0.007 0.000 0.277 26 c C 2.867 176.877 174.090 -0.134 0.000 1.241 26 c CA 1.500 57.724 56.329 -0.174 0.000 1.721 26 c CB -1.476 40.947 42.510 -0.146 0.000 2.043 26 c HN 0.767 nan 8.230 nan 0.000 0.472 27 T N -0.249 114.239 114.554 -0.110 0.000 2.867 27 T HA -0.215 4.140 4.350 0.007 0.000 0.268 27 T C 1.690 176.339 174.700 -0.085 0.000 1.057 27 T CA 1.664 63.715 62.100 -0.081 0.000 1.136 27 T CB -0.409 68.424 68.868 -0.058 0.000 0.874 27 T HN 0.665 nan 8.240 nan 0.000 0.466 28 K N 1.377 121.714 120.400 -0.106 0.000 2.280 28 K HA -0.014 4.311 4.320 0.007 0.000 0.202 28 K C 1.517 178.062 176.600 -0.092 0.000 1.047 28 K CA 1.045 57.273 56.287 -0.098 0.000 0.942 28 K CB -0.109 32.317 32.500 -0.123 0.000 0.739 28 K HN 0.297 nan 8.250 nan 0.000 0.457 29 N N -0.336 118.300 118.700 -0.107 0.000 2.251 29 N HA 0.057 4.801 4.740 0.007 0.000 0.217 29 N C 0.213 175.675 175.510 -0.080 0.000 1.124 29 N CA 0.772 53.766 53.050 -0.093 0.000 0.843 29 N CB 1.351 39.770 38.487 -0.114 0.000 1.024 29 N HN 0.462 nan 8.380 nan 0.000 0.501 30 G N 0.314 109.071 108.800 -0.072 0.000 2.175 30 G HA2 -0.266 3.698 3.960 0.007 0.000 0.244 30 G HA3 -0.266 3.698 3.960 0.007 0.000 0.244 30 G C 0.329 175.192 174.900 -0.062 0.000 0.982 30 G CA 0.163 45.228 45.100 -0.060 0.000 0.641 30 G HN 0.558 nan 8.290 nan 0.000 0.527 31 A N -0.014 122.760 122.820 -0.077 0.000 2.313 31 A HA 0.735 5.059 4.320 0.007 0.000 0.261 31 A C 1.388 178.940 177.584 -0.053 0.000 1.090 31 A CA 1.113 53.103 52.037 -0.077 0.000 0.807 31 A CB 0.491 19.425 19.000 -0.109 0.000 1.055 31 A HN 0.533 nan 8.150 nan 0.000 0.492 32 K N -0.253 120.124 120.400 -0.039 0.000 2.057 32 K HA -0.046 4.278 4.320 0.007 0.000 0.206 32 K C 0.492 177.089 176.600 -0.004 0.000 1.050 32 K CA 1.659 57.937 56.287 -0.015 0.000 0.935 32 K CB -0.122 32.377 32.500 -0.002 0.000 0.715 32 K HN 0.932 nan 8.250 nan 0.000 0.439 33 S N -2.468 113.232 115.700 0.000 0.000 2.655 33 S HA 0.668 5.142 4.470 0.007 0.000 0.266 33 S C -0.560 174.058 174.600 0.030 0.000 1.149 33 S CA -0.676 57.541 58.200 0.028 0.000 0.818 33 S CB 1.540 64.782 63.200 0.070 0.000 1.130 33 S HN 0.307 nan 8.310 nan 0.000 0.476 34 G N -0.356 108.487 108.800 0.072 0.000 2.608 34 G HA2 0.737 4.701 3.960 0.007 0.000 0.291 34 G HA3 0.737 4.701 3.960 0.007 0.000 0.291 34 G C -1.802 173.209 174.900 0.185 0.000 1.425 34 G CA -0.304 44.831 45.100 0.059 0.000 0.787 34 G HN 1.760 nan 8.290 nan 0.000 0.484 35 Y N -2.654 117.708 120.300 0.102 0.000 2.705 35 Y HA 0.703 5.257 4.550 0.007 0.000 0.332 35 Y C -0.580 175.369 175.900 0.081 0.000 1.221 35 Y CA -1.851 56.304 58.100 0.091 0.000 1.059 35 Y CB 1.018 39.529 38.460 0.085 0.000 1.298 35 Y HN 0.766 nan 8.280 nan 0.000 0.459 36 c N 3.647 122.397 118.600 0.250 0.000 2.281 36 c HA 0.395 4.969 4.570 0.007 0.000 0.336 36 c C -0.352 173.764 174.090 0.043 0.000 1.217 36 c CA -0.195 56.170 56.329 0.060 0.000 1.730 36 c CB -0.882 41.676 42.510 0.080 0.000 2.338 36 c HN 0.700 nan 8.230 nan 0.000 0.521 37 Q N 3.505 123.219 119.800 -0.143 0.000 2.299 37 Q HA 0.162 4.506 4.340 0.007 0.000 0.246 37 Q C -0.138 175.704 176.000 -0.264 0.000 0.935 37 Q CA 0.376 56.136 55.803 -0.072 0.000 0.887 37 Q CB 1.337 29.977 28.738 -0.163 0.000 1.223 37 Q HN 0.972 nan 8.270 nan 0.000 0.439 38 W N 0.558 121.927 121.300 0.114 0.000 2.893 38 W HA 0.068 4.729 4.660 0.002 0.000 0.253 38 W C 1.279 177.851 176.519 0.090 0.000 1.171 38 W CA 0.041 57.445 57.345 0.099 0.000 1.480 38 W CB 0.685 30.184 29.460 0.066 0.000 0.963 38 W HN 0.487 nan 8.180 nan 0.000 0.637 39 V N -2.321 117.750 119.914 0.261 0.000 3.017 39 V HA 0.624 4.748 4.120 0.007 0.000 0.354 39 V C 0.560 176.713 176.094 0.099 0.000 1.389 39 V CA -0.137 62.260 62.300 0.161 0.000 1.163 39 V CB -0.598 31.304 31.823 0.133 0.000 1.178 39 V HN -0.020 nan 8.190 nan 0.000 0.547 40 G N 0.489 109.363 108.800 0.124 0.000 2.553 40 G HA2 0.246 4.210 3.960 0.007 0.000 0.278 40 G HA3 0.246 4.210 3.960 0.007 0.000 0.278 40 G C 0.608 175.575 174.900 0.110 0.000 1.349 40 G CA 0.154 45.315 45.100 0.102 0.000 1.037 40 G HN 0.370 nan 8.290 nan 0.000 0.508 41 K N -1.433 119.017 120.400 0.084 0.000 2.103 41 K HA -0.096 4.228 4.320 0.007 0.000 0.207 41 K C 1.045 177.338 176.600 -0.511 0.000 1.048 41 K CA 1.329 57.481 56.287 -0.225 0.000 0.930 41 K CB -0.198 32.118 32.500 -0.306 0.000 0.716 41 K HN 0.545 nan 8.250 nan 0.000 0.444 42 Y N 0.143 120.371 120.300 -0.120 0.000 2.658 42 Y HA 0.242 4.796 4.550 0.006 0.000 0.276 42 Y C 0.974 176.744 175.900 -0.216 0.000 1.167 42 Y CA -0.079 57.816 58.100 -0.342 0.000 1.230 42 Y CB 0.787 38.805 38.460 -0.737 0.000 1.144 42 Y HN 0.333 nan 8.280 nan 0.000 0.529 43 G N 1.106 109.936 108.800 0.051 0.000 2.512 43 G HA2 -0.328 3.636 3.960 0.007 0.000 0.254 43 G HA3 -0.328 3.636 3.960 0.007 0.000 0.254 43 G C -0.289 174.694 174.900 0.138 0.000 1.199 43 G CA -0.300 44.854 45.100 0.091 0.000 0.941 43 G HN 0.402 nan 8.290 nan 0.000 0.569 44 N N 2.156 120.882 118.700 0.043 0.000 2.483 44 N HA 0.499 5.243 4.740 0.007 0.000 0.264 44 N C 0.287 175.805 175.510 0.014 0.000 1.197 44 N CA 1.548 54.527 53.050 -0.118 0.000 0.927 44 N CB 0.466 38.804 38.487 -0.249 0.000 1.065 44 N HN 1.905 nan 8.380 nan 0.000 0.461 45 G N 1.781 110.611 108.800 0.050 0.000 2.325 45 G HA2 0.119 4.083 3.960 0.007 0.000 0.297 45 G HA3 0.119 4.083 3.960 0.007 0.000 0.297 45 G C -1.293 173.696 174.900 0.150 0.000 1.448 45 G CA -0.729 44.495 45.100 0.208 0.000 0.838 45 G HN 0.660 nan 8.290 nan 0.000 0.579 46 c N 1.337 120.034 118.600 0.162 0.000 2.632 46 c HA 0.521 5.095 4.570 0.007 0.000 0.415 46 c C 0.229 174.274 174.090 -0.076 0.000 1.332 46 c CA -0.229 56.114 56.329 0.023 0.000 1.874 46 c CB -0.315 42.207 42.510 0.020 0.000 2.596 46 c HN 0.504 nan 8.230 nan 0.000 0.590 47 W N 4.085 125.071 121.300 -0.524 0.000 2.475 47 W HA 0.550 5.214 4.660 0.006 0.000 0.317 47 W C -1.178 175.060 176.519 -0.468 0.000 1.046 47 W CA -0.691 56.262 57.345 -0.653 0.000 1.215 47 W CB 1.520 30.370 29.460 -1.017 0.000 1.335 47 W HN 0.581 nan 8.180 nan 0.000 0.471 48 c N 6.787 124.991 118.600 -0.659 0.000 2.376 48 c HA 0.539 5.113 4.570 0.007 0.000 0.335 48 c C 0.598 174.408 174.090 -0.468 0.000 1.229 48 c CA -0.600 55.477 56.329 -0.420 0.000 1.867 48 c CB 0.761 43.085 42.510 -0.310 0.000 2.319 48 c HN 0.446 nan 8.230 nan 0.000 0.515 49 I N 2.383 122.849 120.570 -0.174 0.000 2.331 49 I HA 0.198 4.373 4.170 0.007 0.000 0.292 49 I C 0.467 176.534 176.117 -0.084 0.000 0.998 49 I CA 0.229 61.485 61.300 -0.074 0.000 1.267 49 I CB 0.748 38.799 38.000 0.084 0.000 1.386 49 I HN 0.857 nan 8.210 nan 0.000 0.476 50 E N 3.336 123.483 120.200 -0.087 0.000 2.340 50 E HA -0.223 4.132 4.350 0.007 0.000 0.240 50 E C -0.704 175.843 176.600 -0.088 0.000 1.154 50 E CA -0.054 56.306 56.400 -0.067 0.000 0.717 50 E CB -0.928 28.753 29.700 -0.031 0.000 1.250 50 E HN 0.311 nan 8.360 nan 0.000 0.386 51 L N 0.951 122.096 121.223 -0.130 0.000 2.410 51 L HA 0.221 4.565 4.340 0.007 0.000 0.273 51 L C -2.034 174.781 176.870 -0.092 0.000 1.152 51 L CA -1.224 53.541 54.840 -0.126 0.000 0.855 51 L CB 0.392 42.349 42.059 -0.169 0.000 1.129 51 L HN -0.157 nan 8.230 nan 0.000 0.463 52 P HA 0.025 nan 4.420 nan 0.000 0.267 52 P C -0.183 177.083 177.300 -0.057 0.000 1.200 52 P CA -0.011 63.055 63.100 -0.057 0.000 0.772 52 P CB 0.501 32.171 31.700 -0.049 0.000 0.855 53 D N 0.967 121.340 120.400 -0.046 0.000 2.221 53 D HA -0.128 4.516 4.640 0.007 0.000 0.204 53 D C 0.836 177.112 176.300 -0.040 0.000 0.982 53 D CA 1.404 55.379 54.000 -0.042 0.000 0.857 53 D CB -0.324 40.458 40.800 -0.031 0.000 0.934 53 D HN 0.341 nan 8.370 nan 0.000 0.475 54 N N -0.020 118.658 118.700 -0.036 0.000 2.322 54 N HA 0.018 4.762 4.740 0.007 0.000 0.194 54 N C -0.343 175.146 175.510 -0.035 0.000 1.126 54 N CA 0.022 53.053 53.050 -0.031 0.000 0.845 54 N CB 1.045 39.517 38.487 -0.024 0.000 0.976 54 N HN 0.001 nan 8.380 nan 0.000 0.475 55 V N 2.982 122.869 119.914 -0.045 0.000 2.461 55 V HA 0.242 4.366 4.120 0.007 0.000 0.275 55 V C -1.980 174.083 176.094 -0.053 0.000 1.047 55 V CA -1.590 60.682 62.300 -0.048 0.000 0.955 55 V CB 1.281 33.068 31.823 -0.061 0.000 0.988 55 V HN -0.037 nan 8.190 nan 0.000 0.471 56 P HA 0.256 nan 4.420 nan 0.000 0.268 56 P C -0.424 176.831 177.300 -0.074 0.000 1.205 56 P CA 0.162 63.227 63.100 -0.059 0.000 0.771 56 P CB 0.432 32.100 31.700 -0.053 0.000 0.858 57 I N -1.387 119.125 120.570 -0.098 0.000 3.067 57 I HA 0.721 4.895 4.170 0.007 0.000 0.312 57 I C -0.075 175.942 176.117 -0.167 0.000 1.073 57 I CA -1.958 59.274 61.300 -0.112 0.000 1.016 57 I CB 1.994 39.928 38.000 -0.110 0.000 1.227 57 I HN -0.060 nan 8.210 nan 0.000 0.456 58 R N 2.720 123.095 120.500 -0.208 0.000 2.401 58 R HA 0.522 4.867 4.340 0.007 0.000 0.299 58 R C -0.785 175.264 176.300 -0.418 0.000 1.064 58 R CA -0.068 55.776 56.100 -0.427 0.000 1.000 58 R CB 0.326 30.235 30.300 -0.651 0.000 0.973 58 R HN 0.674 nan 8.270 nan 0.000 0.438 59 V N 1.995 121.686 119.914 -0.372 0.000 3.126 59 V HA 0.772 4.896 4.120 0.007 0.000 0.314 59 V C -2.458 173.570 176.094 -0.109 0.000 1.138 59 V CA -3.046 59.161 62.300 -0.156 0.000 1.034 59 V CB 1.904 33.675 31.823 -0.087 0.000 1.075 59 V HN 0.678 nan 8.190 nan 0.000 0.442 60 P HA 0.504 nan 4.420 nan 0.000 0.264 60 P C 0.266 177.578 177.300 0.021 0.000 1.183 60 P CA 1.829 64.999 63.100 0.118 0.000 0.763 60 P CB 0.246 32.008 31.700 0.104 0.000 0.807 61 G N 1.460 110.278 108.800 0.029 0.000 2.347 61 G HA2 0.002 3.967 3.960 0.007 0.000 0.341 61 G HA3 0.002 3.967 3.960 0.007 0.000 0.341 61 G C -1.514 173.369 174.900 -0.027 0.000 1.287 61 G CA -0.985 44.116 45.100 0.002 0.000 0.984 61 G HN 0.416 nan 8.290 nan 0.000 0.526 62 K N -0.854 119.538 120.400 -0.013 0.000 2.144 62 K HA 0.534 4.858 4.320 0.007 0.000 0.270 62 K C 0.243 176.735 176.600 -0.179 0.000 1.005 62 K CA -0.240 56.036 56.287 -0.018 0.000 0.932 62 K CB 1.679 34.245 32.500 0.112 0.000 1.021 62 K HN 0.772 nan 8.250 nan 0.000 0.462 63 c N 3.973 122.469 118.600 -0.173 0.000 2.365 63 c HA 0.612 5.187 4.570 0.007 0.000 0.351 63 c C -0.646 173.315 174.090 -0.214 0.000 1.240 63 c CA -0.066 56.098 56.329 -0.275 0.000 2.062 63 c CB -0.940 41.461 42.510 -0.182 0.000 2.387 63 c HN 1.031 nan 8.230 nan 0.000 0.537 64 H N 0.000 119.077 119.070 0.012 0.000 2.539 64 H HA 0.000 4.560 4.556 0.006 0.000 0.296 64 H CA 0.000 56.054 56.048 0.009 0.000 1.023 64 H CB 0.000 29.771 29.762 0.015 0.000 1.292 64 H HN 0.000 nan 8.280 nan 0.000 0.496