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 2ds2_1_D DATA FIRST_RESID 4 DATA SEQUENCE RPALRQCcNQ LRQVDRPCVc PVLRQAAQQV LQRQIIQGPQ QLRRLFDAAR DATA SEQUENCE NLPNIcNIPN IGAcPFRA 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.299 176.300 -0.002 0.000 0.893 4 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 4 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 5 P HA -0.126 nan 4.420 nan 0.000 0.220 5 P C 0.915 178.213 177.300 -0.003 0.000 1.148 5 P CA 1.609 64.707 63.100 -0.002 0.000 0.803 5 P CB 0.306 32.004 31.700 -0.003 0.000 0.782 6 A N 0.256 123.074 122.820 -0.004 0.000 1.873 6 A HA -0.136 4.183 4.320 -0.002 0.000 0.215 6 A C 2.236 179.817 177.584 -0.004 0.000 1.186 6 A CA 1.430 53.463 52.037 -0.005 0.000 0.616 6 A CB -1.530 17.465 19.000 -0.008 0.000 0.823 6 A HN 0.197 nan 8.150 nan 0.000 0.442 7 L N 0.055 121.277 121.223 -0.003 0.000 2.056 7 L HA -0.088 4.251 4.340 -0.002 0.000 0.207 7 L C 2.812 179.682 176.870 0.001 0.000 1.078 7 L CA 2.671 57.511 54.840 -0.000 0.000 0.749 7 L CB -0.920 41.139 42.059 0.001 0.000 0.901 7 L HN 0.430 nan 8.230 nan 0.000 0.433 8 R N -0.496 120.004 120.500 0.000 0.000 2.073 8 R HA -0.180 4.158 4.340 -0.002 0.000 0.234 8 R C 2.155 178.455 176.300 0.001 0.000 1.134 8 R CA 1.730 57.830 56.100 0.001 0.000 0.952 8 R CB -1.575 28.725 30.300 0.000 0.000 0.850 8 R HN 0.605 nan 8.270 nan 0.000 0.433 9 Q N -0.089 119.711 119.800 0.000 0.000 2.119 9 Q HA -0.080 4.258 4.340 -0.002 0.000 0.201 9 Q C 2.297 178.298 176.000 0.001 0.000 0.972 9 Q CA 1.858 57.661 55.803 0.000 0.000 0.847 9 Q CB -1.052 27.685 28.738 -0.001 0.000 0.903 9 Q HN 0.675 nan 8.270 nan 0.000 0.433 10 C N -0.957 118.344 119.300 0.001 0.000 2.436 10 C HA -0.166 4.293 4.460 -0.002 0.000 0.277 10 C C 2.729 177.723 174.990 0.006 0.000 1.241 10 C CA 1.154 60.174 59.018 0.003 0.000 1.721 10 C CB -1.300 26.441 27.740 0.003 0.000 2.043 10 C HN 0.735 nan 8.230 nan 0.000 0.472 11 c N 0.653 119.257 118.600 0.006 0.000 2.429 11 c HA -0.071 4.498 4.570 -0.002 0.000 0.277 11 c C 2.497 176.591 174.090 0.006 0.000 1.262 11 c CA 1.756 58.089 56.329 0.007 0.000 1.733 11 c CB -2.015 40.498 42.510 0.005 0.000 2.010 11 c HN 0.744 nan 8.230 nan 0.000 0.483 12 N N 0.362 119.064 118.700 0.004 0.000 2.166 12 N HA -0.120 4.618 4.740 -0.002 0.000 0.186 12 N C 1.900 177.412 175.510 0.005 0.000 1.019 12 N CA 1.186 54.238 53.050 0.004 0.000 0.856 12 N CB -0.246 38.243 38.487 0.003 0.000 0.993 12 N HN 0.616 nan 8.380 nan 0.000 0.426 13 Q N -0.296 119.507 119.800 0.005 0.000 2.096 13 Q HA 0.042 4.381 4.340 -0.002 0.000 0.197 13 Q C 1.936 177.942 176.000 0.009 0.000 0.964 13 Q CA 0.638 56.444 55.803 0.006 0.000 0.838 13 Q CB -0.004 28.738 28.738 0.006 0.000 0.906 13 Q HN 0.385 nan 8.270 nan 0.000 0.444 14 L N 0.336 121.565 121.223 0.011 0.000 2.131 14 L HA -0.169 4.170 4.340 -0.002 0.000 0.210 14 L C 2.285 179.161 176.870 0.011 0.000 1.092 14 L CA 1.074 55.922 54.840 0.014 0.000 0.759 14 L CB -0.261 41.808 42.059 0.017 0.000 0.903 14 L HN 0.165 nan 8.230 nan 0.000 0.435 15 R N -0.413 120.091 120.500 0.008 0.000 2.280 15 R HA -0.112 4.227 4.340 -0.002 0.000 0.207 15 R C 1.942 178.245 176.300 0.006 0.000 1.043 15 R CA 0.650 56.754 56.100 0.006 0.000 1.006 15 R CB 0.000 30.303 30.300 0.004 0.000 0.885 15 R HN 0.540 nan 8.270 nan 0.000 0.467 16 Q N -0.227 119.576 119.800 0.006 0.000 2.402 16 Q HA 0.086 4.425 4.340 -0.002 0.000 0.206 16 Q C 0.224 176.229 176.000 0.007 0.000 0.919 16 Q CA 0.154 55.961 55.803 0.006 0.000 0.923 16 Q CB 0.725 29.466 28.738 0.006 0.000 1.048 16 Q HN 0.034 nan 8.270 nan 0.000 0.515 17 V N 2.497 122.416 119.914 0.009 0.000 2.775 17 V HA -0.011 4.108 4.120 -0.002 0.000 0.299 17 V C 0.193 176.293 176.094 0.010 0.000 1.062 17 V CA -0.390 61.917 62.300 0.011 0.000 1.063 17 V CB 0.896 32.728 31.823 0.016 0.000 0.994 17 V HN 0.175 nan 8.190 nan 0.000 0.483 18 D N 3.662 124.068 120.400 0.009 0.000 2.472 18 D HA 0.035 4.674 4.640 -0.002 0.000 0.237 18 D C 1.291 177.595 176.300 0.008 0.000 1.141 18 D CA -0.117 53.887 54.000 0.008 0.000 0.875 18 D CB 0.625 41.429 40.800 0.008 0.000 1.192 18 D HN 0.357 nan 8.370 nan 0.000 0.450 19 R N 2.801 123.304 120.500 0.005 0.000 2.112 19 R HA -0.148 4.191 4.340 -0.002 0.000 0.242 19 R C -0.763 175.539 176.300 0.002 0.000 1.137 19 R CA 1.340 57.441 56.100 0.002 0.000 0.944 19 R CB -1.811 28.489 30.300 -0.000 0.000 0.857 19 R HN 0.523 nan 8.270 nan 0.000 0.435 20 P HA 0.003 nan 4.420 nan 0.000 0.239 20 P C 0.586 177.892 177.300 0.010 0.000 1.184 20 P CA 0.807 63.910 63.100 0.003 0.000 0.760 20 P CB -0.052 31.650 31.700 0.003 0.000 0.884 21 C N -1.225 118.084 119.300 0.014 0.000 2.926 21 C HA 0.116 4.575 4.460 -0.002 0.000 0.272 21 C C 2.691 177.699 174.990 0.031 0.000 1.249 21 C CA -0.097 58.935 59.018 0.023 0.000 1.691 21 C CB -1.140 26.613 27.740 0.022 0.000 1.983 21 C HN 0.093 nan 8.230 nan 0.000 0.615 22 V N 0.200 120.127 119.914 0.022 0.000 2.255 22 V HA -0.303 3.816 4.120 -0.002 0.000 0.247 22 V C 2.444 178.566 176.094 0.046 0.000 1.051 22 V CA 2.510 64.826 62.300 0.028 0.000 1.018 22 V CB -0.777 31.053 31.823 0.011 0.000 0.641 22 V HN 0.666 nan 8.190 nan 0.000 0.445 23 c N -0.522 118.093 118.600 0.025 0.000 2.446 23 c HA -0.020 4.548 4.570 -0.002 0.000 0.277 23 c C 0.609 174.791 174.090 0.153 0.000 1.275 23 c CA 1.052 57.401 56.329 0.032 0.000 1.727 23 c CB -1.763 40.699 42.510 -0.081 0.000 2.010 23 c HN 0.462 nan 8.230 nan 0.000 0.486 24 P HA -0.112 nan 4.420 nan 0.000 0.215 24 P C 1.847 179.221 177.300 0.123 0.000 1.153 24 P CA 2.057 65.231 63.100 0.123 0.000 0.853 24 P CB -0.280 31.463 31.700 0.072 0.000 0.788 25 V N -3.315 116.656 119.914 0.095 0.000 2.515 25 V HA -0.155 3.964 4.120 -0.002 0.000 0.250 25 V C 2.076 178.228 176.094 0.096 0.000 1.058 25 V CA 1.565 63.910 62.300 0.075 0.000 1.064 25 V CB -1.749 30.104 31.823 0.050 0.000 0.675 25 V HN 0.012 nan 8.190 nan 0.000 0.461 26 L N -0.156 121.164 121.223 0.162 0.000 2.156 26 L HA -0.035 4.304 4.340 -0.002 0.000 0.208 26 L C 2.978 179.962 176.870 0.190 0.000 1.095 26 L CA 1.880 56.846 54.840 0.209 0.000 0.770 26 L CB -0.529 41.721 42.059 0.319 0.000 0.914 26 L HN 0.321 nan 8.230 nan 0.000 0.439 27 R N 0.055 120.724 120.500 0.281 0.000 2.075 27 R HA -0.178 4.160 4.340 -0.002 0.000 0.232 27 R C 2.262 178.530 176.300 -0.054 0.000 1.126 27 R CA 1.444 57.542 56.100 -0.004 0.000 0.963 27 R CB -0.051 30.380 30.300 0.219 0.000 0.858 27 R HN 0.421 nan 8.270 nan 0.000 0.435 28 Q N -0.491 119.319 119.800 0.017 0.000 2.124 28 Q HA -0.111 4.228 4.340 -0.002 0.000 0.202 28 Q C 2.089 178.068 176.000 -0.035 0.000 0.977 28 Q CA 1.469 57.270 55.803 -0.003 0.000 0.850 28 Q CB -0.031 28.717 28.738 0.016 0.000 0.901 28 Q HN 0.431 nan 8.270 nan 0.000 0.429 29 A N 1.059 123.858 122.820 -0.034 0.000 1.898 29 A HA -0.074 4.244 4.320 -0.002 0.000 0.216 29 A C 2.284 179.793 177.584 -0.124 0.000 1.181 29 A CA 1.489 53.492 52.037 -0.057 0.000 0.620 29 A CB -0.648 18.334 19.000 -0.030 0.000 0.819 29 A HN 0.383 nan 8.150 nan 0.000 0.442 30 A N -1.143 121.557 122.820 -0.199 0.000 1.930 30 A HA -0.151 4.167 4.320 -0.002 0.000 0.217 30 A C 2.103 179.502 177.584 -0.308 0.000 1.175 30 A CA 1.540 53.349 52.037 -0.381 0.000 0.627 30 A CB -0.416 18.195 19.000 -0.648 0.000 0.815 30 A HN 0.486 nan 8.150 nan 0.000 0.443 31 Q N -0.532 119.174 119.800 -0.158 0.000 2.119 31 Q HA -0.152 4.187 4.340 -0.002 0.000 0.201 31 Q C 2.120 178.081 176.000 -0.065 0.000 0.972 31 Q CA 1.168 56.934 55.803 -0.062 0.000 0.847 31 Q CB -0.350 28.378 28.738 -0.017 0.000 0.903 31 Q HN 0.646 nan 8.270 nan 0.000 0.433 32 Q N -0.041 119.715 119.800 -0.072 0.000 2.119 32 Q HA -0.068 4.270 4.340 -0.002 0.000 0.201 32 Q C 2.297 178.255 176.000 -0.069 0.000 0.972 32 Q CA 0.839 56.608 55.803 -0.056 0.000 0.847 32 Q CB -0.260 28.450 28.738 -0.047 0.000 0.903 32 Q HN 0.219 nan 8.270 nan 0.000 0.433 33 V N 1.158 121.008 119.914 -0.107 0.000 2.307 33 V HA -0.237 3.882 4.120 -0.002 0.000 0.245 33 V C 2.367 178.399 176.094 -0.103 0.000 1.045 33 V CA 1.416 63.648 62.300 -0.113 0.000 1.024 33 V CB -0.684 31.042 31.823 -0.163 0.000 0.651 33 V HN 0.237 nan 8.190 nan 0.000 0.449 34 L N 0.127 121.275 121.223 -0.125 0.000 2.042 34 L HA -0.236 4.102 4.340 -0.002 0.000 0.210 34 L C 2.495 179.348 176.870 -0.029 0.000 1.076 34 L CA 2.452 57.252 54.840 -0.068 0.000 0.749 34 L CB -0.802 41.245 42.059 -0.020 0.000 0.893 34 L HN 0.486 nan 8.230 nan 0.000 0.432 35 Q N -1.089 118.695 119.800 -0.028 0.000 2.020 35 Q HA -0.219 4.119 4.340 -0.002 0.000 0.198 35 Q C 2.230 178.219 176.000 -0.019 0.000 0.974 35 Q CA 1.328 57.122 55.803 -0.016 0.000 0.829 35 Q CB -0.077 28.653 28.738 -0.014 0.000 0.894 35 Q HN 0.283 nan 8.270 nan 0.000 0.433 36 R N -0.014 120.470 120.500 -0.027 0.000 2.235 36 R HA 0.065 4.404 4.340 -0.002 0.000 0.213 36 R C 0.327 176.613 176.300 -0.025 0.000 1.059 36 R CA 0.685 56.771 56.100 -0.025 0.000 0.997 36 R CB 0.322 30.605 30.300 -0.028 0.000 0.884 36 R HN 0.312 nan 8.270 nan 0.000 0.462 37 Q N -0.727 119.055 119.800 -0.030 0.000 2.495 37 Q HA 0.366 4.705 4.340 -0.002 0.000 0.283 37 Q C -0.465 175.522 176.000 -0.021 0.000 1.097 37 Q CA -0.842 54.945 55.803 -0.027 0.000 0.836 37 Q CB 1.493 30.209 28.738 -0.037 0.000 1.426 37 Q HN 0.040 nan 8.270 nan 0.000 0.459 38 I N 1.957 122.517 120.570 -0.017 0.000 2.297 38 I HA 0.214 4.382 4.170 -0.002 0.000 0.291 38 I C -0.531 175.579 176.117 -0.011 0.000 1.033 38 I CA -0.504 60.789 61.300 -0.011 0.000 1.253 38 I CB 0.420 38.415 38.000 -0.008 0.000 1.396 38 I HN 0.295 nan 8.210 nan 0.000 0.476 39 I N 6.544 127.110 120.570 -0.007 0.000 2.330 39 I HA 0.194 4.363 4.170 -0.002 0.000 0.289 39 I C 1.080 177.202 176.117 0.007 0.000 1.001 39 I CA 0.044 61.343 61.300 -0.002 0.000 1.193 39 I CB 1.414 39.415 38.000 0.002 0.000 1.345 39 I HN 0.559 nan 8.210 nan 0.000 0.461 40 Q N 3.464 123.268 119.800 0.007 0.000 2.020 40 Q HA 0.196 4.535 4.340 -0.002 0.000 0.198 40 Q C 0.945 176.953 176.000 0.014 0.000 0.974 40 Q CA 1.011 56.820 55.803 0.009 0.000 0.829 40 Q CB 0.165 28.906 28.738 0.006 0.000 0.894 40 Q HN 0.899 nan 8.270 nan 0.000 0.433 41 G N -1.278 107.533 108.800 0.019 0.000 2.782 41 G HA2 0.255 4.214 3.960 -0.002 0.000 0.304 41 G HA3 0.255 4.214 3.960 -0.002 0.000 0.304 41 G C -2.523 172.396 174.900 0.032 0.000 1.315 41 G CA -0.869 44.245 45.100 0.022 0.000 0.791 41 G HN -0.238 nan 8.290 nan 0.000 0.519 42 P HA -0.060 nan 4.420 nan 0.000 0.218 42 P C 1.675 179.000 177.300 0.043 0.000 1.148 42 P CA 1.256 64.378 63.100 0.037 0.000 0.822 42 P CB 0.247 31.962 31.700 0.025 0.000 0.784 43 Q N -0.601 119.219 119.800 0.033 0.000 2.046 43 Q HA -0.174 4.165 4.340 -0.002 0.000 0.200 43 Q C 2.324 178.346 176.000 0.036 0.000 0.975 43 Q CA 1.226 57.048 55.803 0.032 0.000 0.836 43 Q CB -0.476 28.275 28.738 0.022 0.000 0.896 43 Q HN 0.438 nan 8.270 nan 0.000 0.428 44 Q N 0.237 120.056 119.800 0.031 0.000 2.083 44 Q HA -0.127 4.212 4.340 -0.002 0.000 0.198 44 Q C 2.191 178.216 176.000 0.041 0.000 0.969 44 Q CA 0.747 56.565 55.803 0.024 0.000 0.838 44 Q CB -0.122 28.624 28.738 0.012 0.000 0.900 44 Q HN 0.224 nan 8.270 nan 0.000 0.436 45 L N 1.416 122.681 121.223 0.071 0.000 2.042 45 L HA -0.197 4.142 4.340 -0.002 0.000 0.210 45 L C 2.440 179.439 176.870 0.215 0.000 1.076 45 L CA 1.704 56.632 54.840 0.146 0.000 0.749 45 L CB -0.455 41.693 42.059 0.147 0.000 0.893 45 L HN 0.097 nan 8.230 nan 0.000 0.432 46 R N -0.128 120.456 120.500 0.139 0.000 2.075 46 R HA -0.112 4.227 4.340 -0.002 0.000 0.232 46 R C 2.311 178.687 176.300 0.126 0.000 1.126 46 R CA 1.472 57.654 56.100 0.138 0.000 0.963 46 R CB -0.279 30.070 30.300 0.082 0.000 0.858 46 R HN 0.394 nan 8.270 nan 0.000 0.435 47 R N 0.433 120.979 120.500 0.076 0.000 2.115 47 R HA -0.058 4.281 4.340 -0.002 0.000 0.230 47 R C 2.428 178.742 176.300 0.024 0.000 1.111 47 R CA 1.018 57.147 56.100 0.047 0.000 0.976 47 R CB -0.400 29.914 30.300 0.023 0.000 0.870 47 R HN 0.259 nan 8.270 nan 0.000 0.445 48 L N 0.049 121.267 121.223 -0.010 0.000 1.976 48 L HA -0.178 4.161 4.340 -0.002 0.000 0.209 48 L C 1.795 178.543 176.870 -0.203 0.000 1.071 48 L CA 1.661 56.410 54.840 -0.151 0.000 0.746 48 L CB -0.202 41.704 42.059 -0.256 0.000 0.890 48 L HN 0.058 nan 8.230 nan 0.000 0.432 49 F N 0.246 120.200 119.950 0.007 0.000 2.325 49 F HA -0.161 4.368 4.527 0.002 0.000 0.299 49 F C 2.171 178.051 175.800 0.133 0.000 1.090 49 F CA 1.028 59.053 58.000 0.041 0.000 1.392 49 F CB -0.404 38.611 39.000 0.024 0.000 1.053 49 F HN 0.194 nan 8.300 nan 0.000 0.521 50 D N 0.034 120.571 120.400 0.228 0.000 2.144 50 D HA -0.107 4.532 4.640 -0.002 0.000 0.200 50 D C 2.358 178.734 176.300 0.125 0.000 0.978 50 D CA 1.291 55.391 54.000 0.165 0.000 0.833 50 D CB -0.483 40.381 40.800 0.108 0.000 0.961 50 D HN 0.197 nan 8.370 nan 0.000 0.470 51 A N 0.972 123.840 122.820 0.081 0.000 1.877 51 A HA -0.037 4.281 4.320 -0.002 0.000 0.216 51 A C 2.298 179.930 177.584 0.080 0.000 1.186 51 A CA 2.252 54.319 52.037 0.051 0.000 0.620 51 A CB -0.834 18.170 19.000 0.006 0.000 0.822 51 A HN 0.226 nan 8.150 nan 0.000 0.443 52 A N 0.830 123.710 122.820 0.099 0.000 1.877 52 A HA -0.197 4.122 4.320 -0.002 0.000 0.216 52 A C 2.252 180.048 177.584 0.353 0.000 1.186 52 A CA 1.948 54.097 52.037 0.187 0.000 0.620 52 A CB -0.606 18.450 19.000 0.094 0.000 0.822 52 A HN 0.716 nan 8.150 nan 0.000 0.443 53 R N -0.913 119.850 120.500 0.439 0.000 2.120 53 R HA -0.048 4.291 4.340 -0.002 0.000 0.234 53 R C 1.034 177.357 176.300 0.037 0.000 1.123 53 R CA 1.688 57.894 56.100 0.176 0.000 0.975 53 R CB -0.486 29.922 30.300 0.180 0.000 0.866 53 R HN 0.383 nan 8.270 nan 0.000 0.446 54 N N 0.628 119.371 118.700 0.073 0.000 2.336 54 N HA 0.076 4.815 4.740 -0.002 0.000 0.189 54 N C 1.554 177.081 175.510 0.029 0.000 1.113 54 N CA 0.151 53.222 53.050 0.034 0.000 0.858 54 N CB 0.250 38.760 38.487 0.037 0.000 0.970 54 N HN 0.250 nan 8.380 nan 0.000 0.471 55 L N 1.191 122.442 121.223 0.046 0.000 2.079 55 L HA -0.133 4.206 4.340 -0.002 0.000 0.210 55 L C -0.667 176.215 176.870 0.020 0.000 1.081 55 L CA 1.539 56.400 54.840 0.035 0.000 0.752 55 L CB -1.160 40.928 42.059 0.049 0.000 0.896 55 L HN 0.061 nan 8.230 nan 0.000 0.433 56 P HA -0.125 nan 4.420 nan 0.000 0.217 56 P C 0.761 178.060 177.300 -0.002 0.000 1.150 56 P CA 1.452 64.552 63.100 0.000 0.000 0.832 56 P CB -0.077 31.614 31.700 -0.015 0.000 0.787 57 N N -0.783 117.915 118.700 -0.003 0.000 2.207 57 N HA -0.017 4.721 4.740 -0.002 0.000 0.182 57 N C 1.680 177.191 175.510 0.003 0.000 1.020 57 N CA 0.616 53.665 53.050 -0.002 0.000 0.858 57 N CB -0.455 38.030 38.487 -0.003 0.000 0.991 57 N HN 0.066 nan 8.380 nan 0.000 0.427 58 I N 0.581 121.155 120.570 0.007 0.000 2.361 58 I HA -0.259 3.910 4.170 -0.002 0.000 0.251 58 I C 1.325 177.446 176.117 0.006 0.000 1.133 58 I CA 0.785 62.090 61.300 0.008 0.000 1.413 58 I CB -0.204 37.803 38.000 0.012 0.000 1.073 58 I HN 0.314 nan 8.210 nan 0.000 0.424 59 c N 0.519 119.123 118.600 0.007 0.000 2.626 59 c HA 0.144 4.712 4.570 -0.002 0.000 0.266 59 c C 1.314 175.406 174.090 0.003 0.000 1.317 59 c CA -0.176 56.156 56.329 0.006 0.000 1.716 59 c CB -1.981 40.534 42.510 0.007 0.000 1.819 59 c HN 0.716 nan 8.230 nan 0.000 0.578 60 N N 0.595 119.296 118.700 0.002 0.000 2.740 60 N HA -0.190 4.548 4.740 -0.002 0.000 0.248 60 N C -0.626 174.884 175.510 -0.000 0.000 1.062 60 N CA 0.353 53.403 53.050 0.000 0.000 0.704 60 N CB -1.435 37.052 38.487 0.001 0.000 0.968 60 N HN 0.609 nan 8.380 nan 0.000 0.547 61 I N 0.751 121.321 120.570 -0.001 0.000 2.312 61 I HA 0.297 4.466 4.170 -0.002 0.000 0.291 61 I C -1.666 174.449 176.117 -0.004 0.000 1.031 61 I CA -1.862 59.437 61.300 -0.001 0.000 1.293 61 I CB 0.955 38.955 38.000 -0.000 0.000 1.403 61 I HN 0.069 nan 8.210 nan 0.000 0.484 62 P HA 0.071 nan 4.420 nan 0.000 0.269 62 P C -0.299 176.997 177.300 -0.007 0.000 1.209 62 P CA -0.000 63.096 63.100 -0.005 0.000 0.776 62 P CB 0.290 31.988 31.700 -0.004 0.000 0.876 63 N N 1.043 119.738 118.700 -0.009 0.000 2.735 63 N HA -0.165 4.574 4.740 -0.002 0.000 0.248 63 N C 0.175 175.676 175.510 -0.015 0.000 1.083 63 N CA 0.652 53.695 53.050 -0.011 0.000 0.703 63 N CB -0.919 37.563 38.487 -0.008 0.000 1.005 63 N HN 0.341 nan 8.380 nan 0.000 0.550 64 I N -1.764 118.795 120.570 -0.018 0.000 3.518 64 I HA 0.195 4.364 4.170 -0.002 0.000 0.260 64 I C 1.780 177.875 176.117 -0.037 0.000 1.148 64 I CA 1.578 62.863 61.300 -0.026 0.000 1.440 64 I CB -0.900 37.085 38.000 -0.024 0.000 1.485 64 I HN 0.353 nan 8.210 nan 0.000 0.456 65 G N 1.338 110.118 108.800 -0.034 0.000 2.741 65 G HA2 -0.039 3.920 3.960 -0.002 0.000 0.222 65 G HA3 -0.039 3.920 3.960 -0.002 0.000 0.222 65 G C -0.028 174.837 174.900 -0.059 0.000 1.364 65 G CA -0.289 44.787 45.100 -0.040 0.000 0.866 65 G HN 0.717 nan 8.290 nan 0.000 0.555 66 A N -0.925 121.856 122.820 -0.065 0.000 2.401 66 A HA 0.526 4.845 4.320 -0.002 0.000 0.259 66 A C 0.926 178.408 177.584 -0.171 0.000 1.103 66 A CA 0.628 52.609 52.037 -0.092 0.000 0.789 66 A CB 0.021 18.983 19.000 -0.062 0.000 1.035 66 A HN 1.775 nan 8.150 nan 0.000 0.491 67 c N 4.412 122.832 118.600 -0.299 0.000 2.585 67 c HA 0.338 4.907 4.570 -0.002 0.000 0.406 67 c C -1.352 172.395 174.090 -0.571 0.000 1.312 67 c CA -0.516 55.484 56.329 -0.550 0.000 1.924 67 c CB 0.200 42.099 42.510 -1.017 0.000 2.578 67 c HN 0.711 nan 8.230 nan 0.000 0.580 68 P HA 0.070 nan 4.420 nan 0.000 0.232 68 P C -0.397 176.869 177.300 -0.056 0.000 1.738 68 P CA 0.514 63.507 63.100 -0.178 0.000 0.948 68 P CB -0.452 31.192 31.700 -0.094 0.000 1.943 69 F N 0.823 120.787 119.950 0.024 0.000 2.380 69 F HA 0.353 4.878 4.527 -0.004 0.000 0.325 69 F C 1.558 177.313 175.800 -0.075 0.000 1.136 69 F CA -1.083 56.920 58.000 0.005 0.000 1.171 69 F CB 1.193 40.273 39.000 0.134 0.000 1.230 69 F HN -0.064 nan 8.300 nan 0.000 0.554 70 R N 1.625 122.130 120.500 0.009 0.000 2.409 70 R HA 0.598 4.936 4.340 -0.002 0.000 0.313 70 R C -0.582 175.453 176.300 -0.442 0.000 0.953 70 R CA -0.479 55.538 56.100 -0.139 0.000 0.849 70 R CB 1.195 31.424 30.300 -0.118 0.000 1.171 70 R HN 0.786 nan 8.270 nan 0.000 0.458 71 A N 0.000 122.642 122.820 -0.296 0.000 0.000 71 A HA 0.000 4.319 4.320 -0.002 0.000 0.000 71 A CA 0.000 51.832 52.037 -0.342 0.000 0.000 71 A CB 0.000 19.011 19.000 0.019 0.000 0.000 71 A HN 0.000 nan 8.150 nan 0.000 0.000