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 1rmr_1_A DATA FIRST_RESID 1 DATA SEQUENCE NSVHPcCDPV ICEPREGEHc ISGPccENcY FLNSGTIcKR ARGDGNQDYc DATA SEQUENCE TGITPDcPRN RYNV 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.505 175.510 -0.008 0.000 1.280 1 N CA 0.000 53.046 53.050 -0.006 0.000 0.885 1 N CB 0.000 38.482 38.487 -0.008 0.000 1.341 2 S N -0.825 114.870 115.700 -0.009 0.000 2.636 2 S HA 0.724 5.194 4.470 0.000 0.000 0.268 2 S C -0.908 173.690 174.600 -0.004 0.000 1.159 2 S CA -0.300 57.894 58.200 -0.010 0.000 0.815 2 S CB 0.192 63.380 63.200 -0.020 0.000 1.130 2 S HN 0.789 nan 8.310 nan 0.000 0.471 3 V N 2.352 122.265 119.914 -0.001 0.000 2.694 3 V HA 0.271 4.391 4.120 0.000 0.000 0.306 3 V C 0.890 176.991 176.094 0.012 0.000 1.054 3 V CA 0.379 62.689 62.300 0.016 0.000 1.161 3 V CB -0.386 nan 31.823 nan 0.000 0.916 3 V HN 0.996 nan 8.190 nan 0.000 0.490 4 H N 7.797 126.853 119.070 -0.023 0.000 2.803 4 H HA 0.191 4.747 4.556 -0.000 0.000 0.330 4 H C -1.501 173.804 175.328 -0.038 0.000 1.057 4 H CA -1.476 54.554 56.048 -0.029 0.000 1.458 4 H CB 1.840 31.584 29.762 -0.030 0.000 1.470 4 H HN 0.627 nan 8.280 nan 0.000 0.560 5 P HA -0.072 nan 4.420 nan 0.000 0.228 5 P C 0.971 178.308 177.300 0.060 0.000 1.151 5 P CA 0.696 63.767 63.100 -0.047 0.000 0.770 5 P CB 0.064 31.688 31.700 -0.127 0.000 0.786 6 c N -1.701 117.065 118.600 0.278 0.000 2.674 6 c HA 0.211 4.781 4.570 0.000 0.000 0.276 6 c C 1.668 175.765 174.090 0.012 0.000 1.300 6 c CA -0.416 55.964 56.329 0.086 0.000 1.732 6 c CB -1.061 41.468 42.510 0.033 0.000 2.076 6 c HN 0.284 nan 8.230 nan 0.000 0.548 7 C N 2.761 122.101 119.300 0.066 0.000 2.527 7 C HA 0.392 4.852 4.460 0.000 0.000 0.396 7 C C -0.160 174.831 174.990 0.001 0.000 1.289 7 C CA -0.092 58.930 59.018 0.008 0.000 2.047 7 C CB -0.424 27.336 27.740 0.032 0.000 2.568 7 C HN 0.568 nan 8.230 nan 0.000 0.573 8 D N 6.521 126.913 120.400 -0.014 0.000 2.443 8 D HA 0.332 4.972 4.640 0.000 0.000 0.221 8 D C -1.282 175.014 176.300 -0.006 0.000 1.097 8 D CA -2.209 51.784 54.000 -0.011 0.000 0.865 8 D CB 1.308 42.099 40.800 -0.016 0.000 1.034 8 D HN 0.430 nan 8.370 nan 0.000 0.511 9 P HA -0.106 nan 4.420 nan 0.000 0.233 9 P C 1.364 178.663 177.300 -0.001 0.000 1.167 9 P CA 0.446 63.546 63.100 0.001 0.000 0.770 9 P CB 0.155 31.857 31.700 0.003 0.000 0.837 10 V N -3.216 116.696 119.914 -0.002 0.000 2.788 10 V HA -0.008 4.112 4.120 0.000 0.000 0.251 10 V C 2.060 178.153 176.094 -0.003 0.000 1.068 10 V CA 1.050 63.349 62.300 -0.002 0.000 1.090 10 V CB -1.127 30.694 31.823 -0.002 0.000 0.710 10 V HN -0.026 nan 8.190 nan 0.000 0.467 11 I N -1.505 119.062 120.570 -0.004 0.000 3.708 11 I HA 0.234 4.404 4.170 0.000 0.000 0.302 11 I C 1.585 177.698 176.117 -0.006 0.000 1.255 11 I CA 0.467 61.764 61.300 -0.005 0.000 1.362 11 I CB -0.047 37.950 38.000 -0.005 0.000 1.100 11 I HN 0.393 nan 8.210 nan 0.000 0.434 12 C N 2.347 121.642 119.300 -0.008 0.000 4.454 12 C HA -0.185 4.275 4.460 0.000 0.000 0.298 12 C C 0.676 175.656 174.990 -0.016 0.000 1.384 12 C CA 0.723 59.735 59.018 -0.011 0.000 2.002 12 C CB -2.495 25.240 27.740 -0.007 0.000 1.249 12 C HN 0.610 nan 8.230 nan 0.000 0.783 13 E N -0.202 119.986 120.200 -0.019 0.000 2.378 13 E HA 0.617 4.967 4.350 0.000 0.000 0.265 13 E C -2.415 174.161 176.600 -0.040 0.000 0.932 13 E CA -1.586 54.799 56.400 -0.026 0.000 0.795 13 E CB 1.455 31.145 29.700 -0.016 0.000 1.296 13 E HN 0.093 nan 8.360 nan 0.000 0.438 14 P HA 0.096 nan 4.420 nan 0.000 0.271 14 P C -0.916 176.344 177.300 -0.066 0.000 1.218 14 P CA 0.023 63.074 63.100 -0.082 0.000 0.780 14 P CB 0.477 32.107 31.700 -0.116 0.000 0.901 15 R N 1.301 121.758 120.500 -0.073 0.000 2.697 15 R HA 0.001 4.341 4.340 0.000 0.000 0.265 15 R C 0.737 177.005 176.300 -0.053 0.000 1.009 15 R CA 0.119 56.185 56.100 -0.056 0.000 1.099 15 R CB 0.009 30.272 30.300 -0.061 0.000 0.965 15 R HN 0.507 nan 8.270 nan 0.000 0.428 16 E N 0.634 120.817 120.200 -0.028 0.000 2.465 16 E HA -0.061 4.289 4.350 0.000 0.000 0.260 16 E C 0.909 177.506 176.600 -0.005 0.000 0.980 16 E CA 1.370 57.764 56.400 -0.009 0.000 0.927 16 E CB 0.773 30.474 29.700 0.001 0.000 0.934 16 E HN 0.826 nan 8.360 nan 0.000 0.459 17 G N 3.922 112.734 108.800 0.021 0.000 2.268 17 G HA2 -0.214 3.746 3.960 0.000 0.000 0.240 17 G HA3 -0.214 3.746 3.960 0.000 0.000 0.240 17 G C 0.247 175.165 174.900 0.031 0.000 1.010 17 G CA 0.131 45.264 45.100 0.055 0.000 0.618 17 G HN 0.538 nan 8.290 nan 0.000 0.516 18 E N -0.333 119.795 120.200 -0.120 0.000 2.312 18 E HA 0.542 4.892 4.350 0.000 0.000 0.259 18 E C 0.751 177.222 176.600 -0.214 0.000 1.122 18 E CA -0.295 55.874 56.400 -0.385 0.000 0.922 18 E CB 0.547 29.972 29.700 -0.458 0.000 1.109 18 E HN 0.605 nan 8.360 nan 0.000 0.442 19 H N -1.331 117.506 119.070 -0.388 0.000 2.506 19 H HA 0.160 4.716 4.556 -0.000 0.000 0.289 19 H C 0.566 175.535 175.328 -0.598 0.000 1.009 19 H CA 0.239 55.937 56.048 -0.584 0.000 1.303 19 H CB 0.631 29.723 29.762 -1.117 0.000 1.453 19 H HN 0.555 nan 8.280 nan 0.000 0.526 20 c N -1.271 117.106 118.600 -0.371 0.000 3.314 20 c HA 0.385 4.955 4.570 0.000 0.000 0.344 20 c C 0.766 174.731 174.090 -0.209 0.000 1.461 20 c CA -0.965 55.216 56.329 -0.246 0.000 1.249 20 c CB 0.883 43.281 42.510 -0.187 0.000 1.632 20 c HN 0.093 nan 8.230 nan 0.000 0.452 21 I N 1.368 121.826 120.570 -0.186 0.000 3.196 21 I HA 0.238 4.408 4.170 0.000 0.000 0.248 21 I C 1.241 177.174 176.117 -0.306 0.000 1.105 21 I CA 1.444 62.539 61.300 -0.341 0.000 1.482 21 I CB -0.707 37.063 38.000 -0.383 0.000 1.400 21 I HN 1.038 nan 8.210 nan 0.000 0.464 22 S N -0.667 114.936 115.700 -0.161 0.000 2.671 22 S HA 0.837 5.307 4.470 0.000 0.000 0.277 22 S C -0.349 174.262 174.600 0.018 0.000 1.165 22 S CA -0.059 58.117 58.200 -0.040 0.000 0.822 22 S CB 2.365 65.550 63.200 -0.025 0.000 1.150 22 S HN 0.755 nan 8.310 nan 0.000 0.479 23 G N 0.258 109.086 108.800 0.046 0.000 2.317 23 G HA2 0.356 4.316 3.960 0.000 0.000 0.445 23 G HA3 0.356 4.316 3.960 0.000 0.000 0.445 23 G C -2.957 171.983 174.900 0.067 0.000 1.486 23 G CA -0.292 44.843 45.100 0.058 0.000 0.991 23 G HN 0.537 nan 8.290 nan 0.000 0.660 24 P HA -0.005 nan 4.420 nan 0.000 0.217 24 P C 1.401 178.745 177.300 0.073 0.000 1.148 24 P CA 1.584 64.715 63.100 0.052 0.000 0.834 24 P CB 0.217 31.938 31.700 0.036 0.000 0.783 25 c N -2.326 116.332 118.600 0.096 0.000 2.668 25 c HA 0.394 4.964 4.570 0.000 0.000 0.301 25 c C 0.855 175.073 174.090 0.212 0.000 1.351 25 c CA -0.589 55.818 56.329 0.130 0.000 1.757 25 c CB -1.543 41.028 42.510 0.102 0.000 2.179 25 c HN 0.259 nan 8.230 nan 0.000 0.586 26 c N 1.910 120.617 118.600 0.177 0.000 2.417 26 c HA 0.692 5.262 4.570 0.000 0.000 0.324 26 c C -0.665 173.495 174.090 0.116 0.000 1.240 26 c CA -0.109 56.324 56.329 0.175 0.000 1.632 26 c CB 0.492 43.075 42.510 0.121 0.000 2.241 26 c HN 0.675 nan 8.230 nan 0.000 0.499 27 E N 4.117 124.384 120.200 0.113 0.000 2.287 27 E HA 0.267 4.617 4.350 0.000 0.000 0.274 27 E C -0.563 176.083 176.600 0.076 0.000 0.896 27 E CA -0.325 56.130 56.400 0.091 0.000 0.788 27 E CB 0.694 30.456 29.700 0.104 0.000 1.244 27 E HN 0.792 nan 8.360 nan 0.000 0.408 28 N N 3.316 122.038 118.700 0.036 0.000 2.714 28 N HA -0.240 4.500 4.740 0.000 0.000 0.252 28 N C -0.101 175.288 175.510 -0.202 0.000 1.014 28 N CA 1.264 54.303 53.050 -0.019 0.000 0.735 28 N CB -2.163 36.356 38.487 0.053 0.000 0.924 28 N HN 0.799 nan 8.380 nan 0.000 0.540 29 c N -4.262 114.213 118.600 -0.209 0.000 4.933 29 c HA -0.267 4.303 4.570 0.000 0.000 0.249 29 c C 0.382 174.101 174.090 -0.618 0.000 1.406 29 c CA 0.613 56.696 56.329 -0.410 0.000 1.505 29 c CB -2.589 39.611 42.510 -0.517 0.000 1.870 29 c HN 0.595 nan 8.230 nan 0.000 0.651 30 Y N -1.208 118.973 120.300 -0.198 0.000 2.509 30 Y HA 0.707 5.257 4.550 0.000 0.000 0.341 30 Y C 0.403 176.335 175.900 0.053 0.000 1.038 30 Y CA -1.268 56.672 58.100 -0.266 0.000 1.089 30 Y CB 0.304 38.614 38.460 -0.250 0.000 1.241 30 Y HN 0.018 nan 8.280 nan 0.000 0.468 31 F N 2.395 122.664 119.950 0.532 0.000 2.495 31 F HA 0.172 4.699 4.527 -0.000 0.000 0.365 31 F C 0.419 176.347 175.800 0.213 0.000 1.090 31 F CA -0.678 57.501 58.000 0.297 0.000 1.235 31 F CB -0.021 39.116 39.000 0.229 0.000 1.119 31 F HN 0.179 nan 8.300 nan 0.000 0.562 32 L N 3.334 124.762 121.223 0.343 0.000 2.483 32 L HA 0.002 4.342 4.340 0.000 0.000 0.276 32 L C 0.894 177.862 176.870 0.165 0.000 1.213 32 L CA -0.299 54.666 54.840 0.207 0.000 0.843 32 L CB 0.072 42.221 42.059 0.151 0.000 1.107 32 L HN 0.551 nan 8.230 nan 0.000 0.487 33 N N 1.383 120.155 118.700 0.120 0.000 2.356 33 N HA -0.079 4.661 4.740 0.000 0.000 0.252 33 N C -0.330 175.218 175.510 0.063 0.000 1.241 33 N CA -0.004 53.095 53.050 0.082 0.000 0.861 33 N CB 0.618 39.142 38.487 0.061 0.000 1.075 33 N HN 0.632 nan 8.380 nan 0.000 0.461 34 S N 1.745 117.464 115.700 0.032 0.000 2.562 34 S HA 0.444 4.914 4.470 0.000 0.000 0.281 34 S C 1.311 175.919 174.600 0.013 0.000 1.333 34 S CA 0.140 58.349 58.200 0.015 0.000 1.052 34 S CB 1.193 64.381 63.200 -0.020 0.000 0.884 34 S HN 0.887 nan 8.310 nan 0.000 0.506 35 G N 1.658 110.474 108.800 0.027 0.000 2.254 35 G HA2 -0.231 3.729 3.960 0.000 0.000 0.225 35 G HA3 -0.231 3.729 3.960 0.000 0.000 0.225 35 G C 0.227 175.239 174.900 0.188 0.000 1.003 35 G CA -0.065 45.039 45.100 0.007 0.000 0.622 35 G HN 1.030 nan 8.290 nan 0.000 0.507 36 T N 2.758 117.408 114.554 0.160 0.000 2.853 36 T HA 0.434 4.784 4.350 0.000 0.000 0.298 36 T C 1.031 175.846 174.700 0.192 0.000 0.978 36 T CA 0.115 62.309 62.100 0.157 0.000 1.152 36 T CB 0.692 69.624 68.868 0.107 0.000 0.914 36 T HN 0.323 nan 8.240 nan 0.000 0.539 37 I N 3.807 124.469 120.570 0.153 0.000 2.533 37 I HA 0.036 4.206 4.170 0.000 0.000 0.284 37 I C 1.508 177.611 176.117 -0.023 0.000 1.109 37 I CA -0.217 61.081 61.300 -0.004 0.000 1.412 37 I CB 0.499 38.477 38.000 -0.037 0.000 1.396 37 I HN 0.911 nan 8.210 nan 0.000 0.543 38 c N 3.301 121.862 118.600 -0.065 0.000 3.228 38 c HA 0.412 4.982 4.570 0.000 0.000 0.290 38 c C 0.537 174.597 174.090 -0.050 0.000 1.301 38 c CA -0.416 55.897 56.329 -0.028 0.000 1.703 38 c CB -0.784 41.726 42.510 -0.000 0.000 2.141 38 c HN 0.853 nan 8.230 nan 0.000 0.656 39 K N 1.149 121.490 120.400 -0.098 0.000 2.575 39 K HA 0.401 4.721 4.320 0.000 0.000 0.255 39 K C -1.111 175.416 176.600 -0.121 0.000 0.953 39 K CA -0.296 55.941 56.287 -0.085 0.000 0.840 39 K CB 1.020 33.482 32.500 -0.063 0.000 1.303 39 K HN 0.314 nan 8.250 nan 0.000 0.438 40 R N 1.798 122.245 120.500 -0.087 0.000 2.528 40 R HA 0.571 4.911 4.340 0.000 0.000 0.271 40 R C -0.291 175.971 176.300 -0.063 0.000 1.056 40 R CA -0.573 55.475 56.100 -0.086 0.000 1.117 40 R CB 1.452 31.718 30.300 -0.056 0.000 1.085 40 R HN 0.639 nan 8.270 nan 0.000 0.530 41 A N 1.554 124.339 122.820 -0.058 0.000 2.295 41 A HA 0.260 4.580 4.320 0.000 0.000 0.318 41 A C 1.077 178.647 177.584 -0.023 0.000 1.134 41 A CA -0.721 51.294 52.037 -0.037 0.000 0.827 41 A CB 0.745 19.726 19.000 -0.031 0.000 1.136 41 A HN 0.800 nan 8.150 nan 0.000 0.493 42 R N 1.293 121.784 120.500 -0.016 0.000 2.133 42 R HA -0.076 4.264 4.340 0.000 0.000 0.247 42 R C 0.670 176.965 176.300 -0.008 0.000 1.151 42 R CA 1.266 57.359 56.100 -0.010 0.000 0.971 42 R CB -0.364 29.932 30.300 -0.007 0.000 0.866 42 R HN 1.382 nan 8.270 nan 0.000 0.447 43 G N 1.459 110.255 108.800 -0.007 0.000 1.873 43 G HA2 0.133 4.093 3.960 0.000 0.000 0.199 43 G HA3 0.133 4.093 3.960 0.000 0.000 0.199 43 G C -1.208 173.689 174.900 -0.003 0.000 1.821 43 G CA -0.468 44.628 45.100 -0.006 0.000 0.955 43 G HN 0.183 nan 8.290 nan 0.000 0.616 44 D N 0.423 120.821 120.400 -0.003 0.000 2.520 44 D HA 0.374 5.014 4.640 0.000 0.000 0.223 44 D C 1.744 178.042 176.300 -0.003 0.000 1.186 44 D CA 0.545 54.544 54.000 -0.002 0.000 0.821 44 D CB 0.672 41.474 40.800 0.003 0.000 1.072 44 D HN 1.572 nan 8.370 nan 0.000 0.518 45 G N 1.036 109.834 108.800 -0.003 0.000 2.179 45 G HA2 -0.320 3.640 3.960 0.000 0.000 0.257 45 G HA3 -0.320 3.640 3.960 0.000 0.000 0.257 45 G C -0.107 174.802 174.900 0.015 0.000 1.010 45 G CA -0.164 44.939 45.100 0.004 0.000 0.736 45 G HN 0.259 nan 8.290 nan 0.000 0.513 46 N N 0.901 119.606 118.700 0.009 0.000 3.188 46 N HA 0.368 5.108 4.740 0.000 0.000 0.279 46 N C 0.564 176.066 175.510 -0.013 0.000 1.213 46 N CA 0.157 53.225 53.050 0.031 0.000 1.138 46 N CB 0.481 38.996 38.487 0.047 0.000 1.417 46 N HN 0.630 nan 8.380 nan 0.000 0.526 47 Q N 0.011 119.760 119.800 -0.085 0.000 2.312 47 Q HA 0.261 4.601 4.340 0.000 0.000 0.236 47 Q C -0.599 175.129 176.000 -0.453 0.000 0.965 47 Q CA -0.265 55.365 55.803 -0.289 0.000 0.894 47 Q CB 1.046 29.535 28.738 -0.415 0.000 1.225 47 Q HN 0.281 nan 8.270 nan 0.000 0.478 48 D N 0.851 121.015 120.400 -0.393 0.000 2.225 48 D HA 0.244 4.884 4.640 0.000 0.000 0.248 48 D C -1.087 174.961 176.300 -0.419 0.000 1.096 48 D CA 0.134 53.964 54.000 -0.284 0.000 0.863 48 D CB 0.598 41.325 40.800 -0.122 0.000 1.156 48 D HN 0.298 nan 8.370 nan 0.000 0.450 49 Y N -0.003 120.306 120.300 0.016 0.000 2.524 49 Y HA 0.307 4.857 4.550 0.000 0.000 0.344 49 Y C 0.465 176.366 175.900 0.003 0.000 1.012 49 Y CA -0.982 57.126 58.100 0.012 0.000 1.068 49 Y CB 1.135 39.603 38.460 0.014 0.000 1.249 49 Y HN 0.285 nan 8.280 nan 0.000 0.468 50 c N 0.963 119.664 118.600 0.169 0.000 2.656 50 c HA 0.185 4.755 4.570 0.000 0.000 0.391 50 c C 1.808 175.930 174.090 0.052 0.000 1.300 50 c CA 0.395 56.773 56.329 0.081 0.000 2.302 50 c CB 0.503 43.058 42.510 0.076 0.000 2.655 50 c HN 1.033 nan 8.230 nan 0.000 0.656 51 T N -1.676 112.861 114.554 -0.028 0.000 3.037 51 T HA 0.281 4.631 4.350 0.000 0.000 0.252 51 T C 1.458 176.091 174.700 -0.111 0.000 1.073 51 T CA 1.067 63.125 62.100 -0.070 0.000 1.091 51 T CB -0.007 68.793 68.868 -0.114 0.000 0.935 51 T HN 1.652 nan 8.240 nan 0.000 0.488 52 G N 2.293 111.010 108.800 -0.139 0.000 2.234 52 G HA2 -0.289 3.671 3.960 0.000 0.000 0.260 52 G HA3 -0.289 3.671 3.960 0.000 0.000 0.260 52 G C 0.714 175.376 174.900 -0.396 0.000 0.987 52 G CA 0.517 45.529 45.100 -0.147 0.000 0.625 52 G HN 1.039 nan 8.290 nan 0.000 0.532 53 I N -1.767 118.442 120.570 -0.602 0.000 4.338 53 I HA 0.456 4.626 4.170 0.000 0.000 0.329 53 I C 0.464 175.890 176.117 -1.153 0.000 1.378 53 I CA 0.500 61.302 61.300 -0.830 0.000 1.170 53 I CB 0.852 38.657 38.000 -0.325 0.000 1.206 53 I HN 0.281 nan 8.210 nan 0.000 0.432 54 T N -2.060 111.910 114.554 -0.973 0.000 2.883 54 T HA 0.572 4.922 4.350 0.000 0.000 0.296 54 T C -2.575 171.992 174.700 -0.222 0.000 1.117 54 T CA -1.443 60.359 62.100 -0.497 0.000 1.006 54 T CB 2.325 71.080 68.868 -0.188 0.000 1.191 54 T HN -0.173 nan 8.240 nan 0.000 0.508 55 P HA 0.196 nan 4.420 nan 0.000 0.264 55 P C -0.133 177.232 177.300 0.108 0.000 1.259 55 P CA 0.189 63.433 63.100 0.240 0.000 0.841 55 P CB 0.120 31.985 31.700 0.276 0.000 1.232 56 D N 0.144 120.576 120.400 0.053 0.000 2.451 56 D HA 0.031 4.671 4.640 0.000 0.000 0.259 56 D C -0.519 175.794 176.300 0.022 0.000 1.201 56 D CA -0.671 53.349 54.000 0.033 0.000 1.028 56 D CB 0.562 41.373 40.800 0.019 0.000 1.095 56 D HN -0.125 nan 8.370 nan 0.000 0.539 57 c N 1.460 120.070 118.600 0.016 0.000 2.242 57 c HA 0.419 4.989 4.570 0.000 0.000 0.317 57 c C -2.514 171.579 174.090 0.004 0.000 1.087 57 c CA -1.445 54.890 56.329 0.010 0.000 1.535 57 c CB -1.204 41.309 42.510 0.004 0.000 1.893 57 c HN 0.381 nan 8.230 nan 0.000 0.426 58 P HA 0.122 nan 4.420 nan 0.000 0.268 58 P C -0.360 176.947 177.300 0.011 0.000 1.205 58 P CA 0.122 63.227 63.100 0.008 0.000 0.771 58 P CB 0.395 32.102 31.700 0.012 0.000 0.858 59 R N 3.361 123.865 120.500 0.007 0.000 2.484 59 R HA -0.006 4.334 4.340 0.000 0.000 0.293 59 R C 0.478 176.796 176.300 0.029 0.000 1.023 59 R CA -0.185 55.921 56.100 0.010 0.000 1.037 59 R CB -0.102 30.201 30.300 0.005 0.000 0.951 59 R HN 0.434 nan 8.270 nan 0.000 0.418 60 N N 3.537 122.267 118.700 0.050 0.000 2.411 60 N HA -0.088 4.652 4.740 0.000 0.000 0.261 60 N C 0.356 175.917 175.510 0.085 0.000 1.248 60 N CA 0.278 53.392 53.050 0.107 0.000 0.885 60 N CB 0.697 39.271 38.487 0.145 0.000 1.062 60 N HN 0.564 nan 8.380 nan 0.000 0.471 61 R N 3.591 124.118 120.500 0.044 0.000 2.189 61 R HA -0.114 4.226 4.340 0.000 0.000 0.218 61 R C 0.903 177.126 176.300 -0.128 0.000 1.074 61 R CA 0.826 56.882 56.100 -0.073 0.000 0.991 61 R CB -0.392 29.813 30.300 -0.159 0.000 0.883 61 R HN 0.673 nan 8.270 nan 0.000 0.457 62 Y N 1.142 121.457 120.300 0.025 0.000 2.639 62 Y HA -0.023 4.527 4.550 -0.000 0.000 0.297 62 Y C 0.476 176.385 175.900 0.016 0.000 1.151 62 Y CA -0.100 58.013 58.100 0.021 0.000 1.335 62 Y CB -0.342 38.134 38.460 0.028 0.000 0.994 62 Y HN -0.080 nan 8.280 nan 0.000 0.548 63 N N 0.974 119.754 118.700 0.133 0.000 2.452 63 N HA 0.100 4.840 4.740 0.000 0.000 0.266 63 N C 0.213 175.750 175.510 0.045 0.000 1.175 63 N CA -0.025 53.071 53.050 0.077 0.000 0.945 63 N CB 0.748 39.266 38.487 0.052 0.000 1.063 63 N HN 0.012 nan 8.380 nan 0.000 0.472 64 V N 0.000 119.939 119.914 0.042 0.000 2.409 64 V HA 0.000 4.120 4.120 0.000 0.000 0.244 64 V CA 0.000 62.315 62.300 0.025 0.000 1.235 64 V CB 0.000 31.837 31.823 0.024 0.000 1.184 64 V HN 0.000 nan 8.190 nan 0.000 0.556