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 3nin_1_B DATA FIRST_RESID 115 DATA SEQUENCE VHKHTGRNCG RKFKIGEPLY RCHECGCDDT CVLCIHCFNP KDHVNHHVCT DATA SEQUENCE DICTEFTSGI CDCGDEEAWN SPLHCKAEEQ 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 115 V HA 0.000 nan 4.120 nan 0.000 0.244 115 V C 0.000 175.896 176.094 -0.331 0.000 1.182 115 V CA 0.000 62.093 62.300 -0.345 0.000 1.235 115 V CB 0.000 31.575 31.823 -0.413 0.000 1.184 116 H N 0.679 119.673 119.070 -0.128 0.000 2.553 116 H HA 0.299 4.854 4.556 -0.000 0.000 0.265 116 H C 1.114 176.439 175.328 -0.005 0.000 0.964 116 H CA 0.380 56.331 56.048 -0.162 0.000 1.156 116 H CB 0.401 29.847 29.762 -0.526 0.000 1.411 116 H HN 0.305 nan 8.280 nan 0.000 0.558 117 K N 1.543 121.970 120.400 0.044 0.000 2.270 117 K HA 0.004 4.324 4.320 -0.001 0.000 0.276 117 K C -0.429 176.200 176.600 0.049 0.000 1.023 117 K CA -0.315 55.975 56.287 0.005 0.000 0.955 117 K CB 0.391 32.860 32.500 -0.052 0.000 0.975 117 K HN 0.469 nan 8.250 nan 0.000 0.471 118 H N -0.597 118.476 119.070 0.005 0.000 2.924 118 H HA 0.223 4.778 4.556 -0.001 0.000 0.229 118 H C -1.063 174.269 175.328 0.006 0.000 1.345 118 H CA -0.723 55.329 56.048 0.007 0.000 1.044 118 H CB -0.291 29.483 29.762 0.020 0.000 2.221 118 H HN 0.345 nan 8.280 nan 0.000 0.574 119 T N 1.154 115.633 114.554 -0.126 0.000 2.891 119 T HA 0.284 4.634 4.350 -0.001 0.000 0.296 119 T C 1.577 176.272 174.700 -0.009 0.000 1.025 119 T CA 1.603 63.644 62.100 -0.097 0.000 1.149 119 T CB 0.319 69.143 68.868 -0.074 0.000 1.007 119 T HN 1.092 nan 8.240 nan 0.000 0.528 120 G N 2.911 111.715 108.800 0.005 0.000 2.176 120 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.253 120 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.253 120 G C 0.105 175.044 174.900 0.065 0.000 0.979 120 G CA 0.406 45.524 45.100 0.029 0.000 0.641 120 G HN 1.042 nan 8.290 nan 0.000 0.530 121 R N -0.942 119.632 120.500 0.123 0.000 2.870 121 R HA 0.638 4.978 4.340 -0.001 0.000 0.262 121 R C -0.103 176.335 176.300 0.231 0.000 1.112 121 R CA -0.562 55.621 56.100 0.139 0.000 0.976 121 R CB 0.105 30.465 30.300 0.099 0.000 1.261 121 R HN 0.232 nan 8.270 nan 0.000 0.453 122 N N -0.212 118.550 118.700 0.104 0.000 2.445 122 N HA 0.037 4.776 4.740 -0.001 0.000 0.264 122 N C 0.302 175.623 175.510 -0.314 0.000 1.227 122 N CA -0.430 52.615 53.050 -0.009 0.000 0.963 122 N CB 1.401 39.889 38.487 0.001 0.000 1.188 122 N HN 0.698 nan 8.380 nan 0.000 0.491 123 C N 0.224 119.136 119.300 -0.646 0.000 2.610 123 C HA 0.221 4.680 4.460 -0.001 0.000 0.285 123 C C 1.868 176.704 174.990 -0.255 0.000 1.267 123 C CA 1.865 60.467 59.018 -0.693 0.000 1.716 123 C CB -1.861 25.569 27.740 -0.517 0.000 2.117 123 C HN 0.974 nan 8.230 nan 0.000 0.481 124 G N 0.949 109.652 108.800 -0.162 0.000 2.168 124 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.257 124 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.257 124 G C 0.354 175.171 174.900 -0.138 0.000 0.997 124 G CA 0.615 45.651 45.100 -0.106 0.000 0.708 124 G HN 0.935 nan 8.290 nan 0.000 0.520 125 R N 0.629 121.011 120.500 -0.197 0.000 2.458 125 R HA 0.232 4.572 4.340 -0.001 0.000 0.303 125 R C 0.619 176.674 176.300 -0.408 0.000 1.013 125 R CA 0.074 56.022 56.100 -0.253 0.000 1.026 125 R CB 0.253 30.398 30.300 -0.259 0.000 0.948 125 R HN 0.296 nan 8.270 nan 0.000 0.417 126 K N 5.197 125.447 120.400 -0.250 0.000 2.312 126 K HA 0.082 4.402 4.320 -0.001 0.000 0.287 126 K C -0.861 175.621 176.600 -0.198 0.000 1.062 126 K CA -0.350 55.821 56.287 -0.193 0.000 0.934 126 K CB 0.428 32.892 32.500 -0.059 0.000 1.027 126 K HN 0.312 nan 8.250 nan 0.000 0.478 127 F N 3.302 123.263 119.950 0.017 0.000 2.471 127 F HA 0.142 4.669 4.527 0.000 0.000 0.353 127 F C 0.948 176.745 175.800 -0.005 0.000 1.113 127 F CA 0.097 58.101 58.000 0.006 0.000 1.262 127 F CB 0.546 39.546 39.000 0.001 0.000 1.146 127 F HN 0.315 nan 8.300 nan 0.000 0.578 128 K N 3.298 123.806 120.400 0.179 0.000 2.087 128 K HA 0.421 4.741 4.320 -0.001 0.000 0.255 128 K C -0.329 176.308 176.600 0.062 0.000 0.988 128 K CA -0.953 55.385 56.287 0.086 0.000 0.915 128 K CB 1.003 33.535 32.500 0.054 0.000 1.043 128 K HN 0.436 nan 8.250 nan 0.000 0.457 129 I N 0.442 121.019 120.570 0.013 0.000 2.671 129 I HA 0.104 4.274 4.170 -0.001 0.000 0.285 129 I C 0.742 176.842 176.117 -0.028 0.000 1.148 129 I CA 0.720 62.003 61.300 -0.028 0.000 1.386 129 I CB -1.026 36.937 38.000 -0.062 0.000 1.406 129 I HN 0.968 nan 8.210 nan 0.000 0.540 130 G N 4.310 113.087 108.800 -0.039 0.000 2.218 130 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.216 130 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.216 130 G C 0.157 175.035 174.900 -0.038 0.000 0.994 130 G CA 0.119 45.194 45.100 -0.041 0.000 0.637 130 G HN 0.790 nan 8.290 nan 0.000 0.505 131 E N 2.274 122.467 120.200 -0.012 0.000 2.338 131 E HA 0.443 4.793 4.350 -0.001 0.000 0.272 131 E C -1.991 174.566 176.600 -0.072 0.000 1.029 131 E CA -1.683 54.723 56.400 0.011 0.000 0.872 131 E CB 1.411 31.194 29.700 0.137 0.000 1.015 131 E HN 0.239 nan 8.360 nan 0.000 0.417 132 P HA 0.235 nan 4.420 nan 0.000 0.279 132 P C -0.995 176.154 177.300 -0.252 0.000 1.252 132 P CA -0.275 62.692 63.100 -0.222 0.000 0.811 132 P CB 0.796 32.351 31.700 -0.242 0.000 1.035 133 L N -1.490 119.474 121.223 -0.432 0.000 2.502 133 L HA 0.679 5.018 4.340 -0.001 0.000 0.253 133 L C -1.373 175.216 176.870 -0.469 0.000 1.070 133 L CA -1.193 53.436 54.840 -0.351 0.000 0.871 133 L CB 1.322 42.971 42.059 -0.684 0.000 1.487 133 L HN 0.183 nan 8.230 nan 0.000 0.408 134 Y N -0.653 119.566 120.300 -0.135 0.000 2.425 134 Y HA 0.719 5.269 4.550 -0.000 0.000 0.344 134 Y C -0.401 175.487 175.900 -0.020 0.000 0.969 134 Y CA -0.646 57.332 58.100 -0.203 0.000 1.052 134 Y CB 2.360 40.525 38.460 -0.492 0.000 1.215 134 Y HN 0.352 nan 8.280 nan 0.000 0.451 135 R N 1.761 122.328 120.500 0.111 0.000 2.494 135 R HA 0.586 4.926 4.340 -0.001 0.000 0.305 135 R C -1.509 174.911 176.300 0.201 0.000 0.959 135 R CA -0.686 55.521 56.100 0.179 0.000 0.864 135 R CB 1.961 32.324 30.300 0.105 0.000 1.159 135 R HN 0.740 nan 8.270 nan 0.000 0.446 136 C N 3.282 122.752 119.300 0.284 0.000 2.298 136 C HA 0.249 4.709 4.460 -0.001 0.000 0.323 136 C C 1.672 176.860 174.990 0.330 0.000 1.284 136 C CA -0.451 58.742 59.018 0.292 0.000 1.577 136 C CB -0.081 27.798 27.740 0.231 0.000 2.249 136 C HN 1.042 nan 8.230 nan 0.000 0.497 137 H N 2.586 121.790 119.070 0.222 0.000 2.353 137 H HA -0.058 4.498 4.556 0.000 0.000 0.300 137 H C 1.634 177.048 175.328 0.143 0.000 1.090 137 H CA 2.725 58.862 56.048 0.148 0.000 1.327 137 H CB 0.390 30.204 29.762 0.087 0.000 1.383 137 H HN 0.836 nan 8.280 nan 0.000 0.508 138 E N -0.843 119.384 120.200 0.044 0.000 2.072 138 E HA -0.084 4.266 4.350 -0.001 0.000 0.191 138 E C 2.427 179.085 176.600 0.096 0.000 0.985 138 E CA 1.366 57.730 56.400 -0.060 0.000 0.801 138 E CB -0.260 29.305 29.700 -0.225 0.000 0.750 138 E HN 0.447 nan 8.360 nan 0.000 0.452 139 C N 0.180 119.675 119.300 0.324 0.000 2.507 139 C HA 0.241 4.701 4.460 -0.001 0.000 0.280 139 C C 1.565 176.870 174.990 0.525 0.000 1.345 139 C CA 0.130 59.422 59.018 0.458 0.000 1.736 139 C CB -0.903 27.190 27.740 0.589 0.000 2.060 139 C HN 0.404 nan 8.230 nan 0.000 0.498 140 G N -0.751 108.316 108.800 0.444 0.000 2.398 140 G HA2 0.229 4.189 3.960 -0.001 0.000 0.246 140 G HA3 0.229 4.189 3.960 -0.001 0.000 0.246 140 G C 0.790 175.682 174.900 -0.014 0.000 1.289 140 G CA -0.216 44.976 45.100 0.154 0.000 0.869 140 G HN 0.489 nan 8.290 nan 0.000 0.543 141 C N 1.228 120.433 119.300 -0.157 0.000 2.440 141 C HA 0.098 4.558 4.460 -0.001 0.000 0.278 141 C C 1.204 176.142 174.990 -0.086 0.000 1.295 141 C CA 1.359 60.309 59.018 -0.112 0.000 1.738 141 C CB -1.011 26.638 27.740 -0.152 0.000 1.987 141 C HN 0.925 nan 8.230 nan 0.000 0.492 142 D N -2.415 117.925 120.400 -0.100 0.000 2.812 142 D HA 0.192 4.831 4.640 -0.001 0.000 0.318 142 D C -0.428 175.855 176.300 -0.028 0.000 1.234 142 D CA -0.486 53.485 54.000 -0.049 0.000 0.989 142 D CB -0.160 40.611 40.800 -0.047 0.000 1.442 142 D HN -0.248 nan 8.370 nan 0.000 0.537 143 D N -1.008 119.393 120.400 0.002 0.000 2.378 143 D HA -0.008 4.632 4.640 -0.001 0.000 0.227 143 D C 1.264 177.564 176.300 0.001 0.000 1.012 143 D CA 1.226 55.239 54.000 0.021 0.000 0.905 143 D CB -0.150 40.666 40.800 0.027 0.000 0.895 143 D HN 0.554 nan 8.370 nan 0.000 0.532 144 T N -3.007 111.531 114.554 -0.027 0.000 3.069 144 T HA 0.069 4.419 4.350 -0.001 0.000 0.252 144 T C 0.897 175.571 174.700 -0.043 0.000 1.053 144 T CA -0.372 61.713 62.100 -0.026 0.000 0.964 144 T CB -0.399 68.453 68.868 -0.028 0.000 1.005 144 T HN -0.053 nan 8.240 nan 0.000 0.532 145 C N 3.725 122.962 119.300 -0.106 0.000 2.373 145 C HA 0.747 5.207 4.460 -0.001 0.000 0.354 145 C C 0.545 175.548 174.990 0.020 0.000 1.249 145 C CA -1.202 57.669 59.018 -0.246 0.000 1.784 145 C CB -0.997 26.346 27.740 -0.661 0.000 2.408 145 C HN 0.582 nan 8.230 nan 0.000 0.542 146 V N 3.100 123.144 119.914 0.216 0.000 3.040 146 V HA 0.814 4.934 4.120 -0.001 0.000 0.312 146 V C -0.881 175.576 176.094 0.606 0.000 1.115 146 V CA -0.841 61.696 62.300 0.395 0.000 0.998 146 V CB 1.802 33.763 31.823 0.231 0.000 1.042 146 V HN 0.670 nan 8.190 nan 0.000 0.433 147 L N 2.942 124.501 121.223 0.560 0.000 2.381 147 L HA 0.704 5.043 4.340 -0.001 0.000 0.268 147 L C 0.396 177.608 176.870 0.570 0.000 0.997 147 L CA -0.540 54.610 54.840 0.517 0.000 0.818 147 L CB 1.957 44.260 42.059 0.407 0.000 1.310 147 L HN 1.154 nan 8.230 nan 0.000 0.416 148 C N 1.839 121.438 119.300 0.498 0.000 2.470 148 C HA 0.308 4.768 4.460 -0.001 0.000 0.350 148 C C 2.180 177.396 174.990 0.376 0.000 1.341 148 C CA -0.749 58.564 59.018 0.491 0.000 2.440 148 C CB 0.364 28.245 27.740 0.236 0.000 2.295 148 C HN 0.860 nan 8.230 nan 0.000 0.645 149 I N -0.331 120.393 120.570 0.257 0.000 2.394 149 I HA -0.142 4.028 4.170 -0.001 0.000 0.251 149 I C 2.208 178.359 176.117 0.056 0.000 1.136 149 I CA 1.825 63.236 61.300 0.184 0.000 1.425 149 I CB -2.055 35.976 38.000 0.052 0.000 1.079 149 I HN 0.714 nan 8.210 nan 0.000 0.425 150 H N 0.890 120.027 119.070 0.113 0.000 2.423 150 H HA -0.021 4.535 4.556 -0.000 0.000 0.297 150 H C 2.461 177.852 175.328 0.105 0.000 1.075 150 H CA 1.862 57.955 56.048 0.075 0.000 1.342 150 H CB -0.131 29.645 29.762 0.024 0.000 1.395 150 H HN 0.454 nan 8.280 nan 0.000 0.530 151 C N -0.016 119.432 119.300 0.246 0.000 2.541 151 C HA 0.077 4.537 4.460 -0.001 0.000 0.284 151 C C 1.444 176.490 174.990 0.094 0.000 1.341 151 C CA -0.781 58.351 59.018 0.190 0.000 1.732 151 C CB -0.904 26.969 27.740 0.222 0.000 2.126 151 C HN 0.324 nan 8.230 nan 0.000 0.505 152 F N 3.555 123.461 119.950 -0.073 0.000 2.604 152 F HA 0.094 4.621 4.527 -0.000 0.000 0.393 152 F C 0.255 175.942 175.800 -0.188 0.000 1.043 152 F CA 0.688 58.545 58.000 -0.240 0.000 1.227 152 F CB 0.068 38.630 39.000 -0.729 0.000 1.016 152 F HN 0.256 nan 8.300 nan 0.000 0.556 153 N N 8.114 126.322 118.700 -0.820 0.000 2.442 153 N HA 0.350 5.090 4.740 -0.001 0.000 0.274 153 N C -2.170 172.867 175.510 -0.788 0.000 1.002 153 N CA -2.309 50.378 53.050 -0.604 0.000 0.910 153 N CB 2.011 40.295 38.487 -0.338 0.000 1.244 153 N HN 0.181 nan 8.380 nan 0.000 0.492 154 P HA -0.101 nan 4.420 nan 0.000 0.216 154 P C 0.861 178.000 177.300 -0.267 0.000 1.150 154 P CA 1.340 64.266 63.100 -0.291 0.000 0.843 154 P CB 0.525 32.183 31.700 -0.070 0.000 0.787 155 K N -0.432 119.807 120.400 -0.268 0.000 2.127 155 K HA -0.175 4.144 4.320 -0.001 0.000 0.208 155 K C 1.552 177.949 176.600 -0.338 0.000 1.047 155 K CA 1.590 57.725 56.287 -0.253 0.000 0.927 155 K CB -0.750 31.608 32.500 -0.237 0.000 0.716 155 K HN 0.150 nan 8.250 nan 0.000 0.450 156 D N -0.992 119.098 120.400 -0.517 0.000 2.349 156 D HA -0.021 4.619 4.640 -0.001 0.000 0.215 156 D C 0.224 175.852 176.300 -1.121 0.000 1.016 156 D CA 0.689 54.249 54.000 -0.734 0.000 0.870 156 D CB 0.283 40.590 40.800 -0.821 0.000 0.917 156 D HN 0.376 nan 8.370 nan 0.000 0.524 157 H N -0.554 118.213 119.070 -0.505 0.000 2.637 157 H HA 0.166 4.721 4.556 -0.000 0.000 0.245 157 H C 1.799 176.951 175.328 -0.295 0.000 1.190 157 H CA -0.133 55.532 56.048 -0.637 0.000 0.934 157 H CB 0.398 30.007 29.762 -0.255 0.000 1.950 157 H HN -0.126 nan 8.280 nan 0.000 0.614 158 V N 1.354 121.164 119.914 -0.174 0.000 2.250 158 V HA -0.310 3.810 4.120 -0.001 0.000 0.253 158 V C 1.040 177.173 176.094 0.065 0.000 1.065 158 V CA 2.219 64.501 62.300 -0.031 0.000 1.039 158 V CB -0.287 31.513 31.823 -0.039 0.000 0.647 158 V HN 0.507 nan 8.190 nan 0.000 0.446 159 N N -1.949 116.848 118.700 0.162 0.000 2.553 159 N HA 0.226 4.966 4.740 -0.001 0.000 0.298 159 N C -0.155 175.506 175.510 0.252 0.000 1.596 159 N CA -0.130 53.014 53.050 0.157 0.000 0.910 159 N CB 0.257 38.806 38.487 0.102 0.000 1.336 159 N HN 0.602 nan 8.380 nan 0.000 0.497 160 H N -0.714 118.402 119.070 0.076 0.000 2.517 160 H HA 0.210 4.766 4.556 -0.001 0.000 0.346 160 H C -0.399 174.955 175.328 0.043 0.000 1.222 160 H CA -0.521 55.611 56.048 0.141 0.000 1.314 160 H CB 1.049 30.973 29.762 0.270 0.000 1.609 160 H HN 0.225 nan 8.280 nan 0.000 0.571 161 H N 0.722 119.950 119.070 0.264 0.000 2.872 161 H HA 0.200 4.756 4.556 -0.001 0.000 0.273 161 H C -0.654 174.799 175.328 0.207 0.000 1.205 161 H CA -0.245 55.919 56.048 0.194 0.000 1.342 161 H CB -0.084 29.770 29.762 0.154 0.000 1.469 161 H HN 0.100 nan 8.280 nan 0.000 0.487 162 V N 3.303 123.357 119.914 0.235 0.000 2.435 162 V HA 0.265 4.385 4.120 -0.001 0.000 0.290 162 V C 0.009 176.159 176.094 0.093 0.000 1.030 162 V CA -0.645 61.761 62.300 0.177 0.000 0.881 162 V CB 1.573 33.506 31.823 0.184 0.000 0.983 162 V HN 0.795 nan 8.190 nan 0.000 0.445 163 C N 3.333 122.663 119.300 0.050 0.000 2.379 163 C HA 0.686 5.145 4.460 -0.001 0.000 0.323 163 C C 0.746 175.654 174.990 -0.136 0.000 1.262 163 C CA -0.695 58.306 59.018 -0.027 0.000 1.581 163 C CB 1.405 29.136 27.740 -0.014 0.000 2.221 163 C HN 0.986 nan 8.230 nan 0.000 0.497 164 T N -0.174 114.243 114.554 -0.229 0.000 2.889 164 T HA 0.543 4.892 4.350 -0.001 0.000 0.291 164 T C -0.712 173.810 174.700 -0.296 0.000 0.995 164 T CA -0.163 61.681 62.100 -0.427 0.000 1.092 164 T CB 1.332 69.901 68.868 -0.498 0.000 0.954 164 T HN 0.683 nan 8.240 nan 0.000 0.506 165 D N 0.511 120.712 120.400 -0.332 0.000 2.566 165 D HA 0.547 5.187 4.640 -0.001 0.000 0.254 165 D C -1.004 175.139 176.300 -0.262 0.000 1.090 165 D CA -0.901 52.953 54.000 -0.244 0.000 1.034 165 D CB 1.786 42.460 40.800 -0.209 0.000 1.434 165 D HN 0.476 nan 8.370 nan 0.000 0.509 166 I N 1.453 121.904 120.570 -0.198 0.000 2.447 166 I HA 0.168 4.338 4.170 -0.001 0.000 0.287 166 I C 0.136 176.157 176.117 -0.161 0.000 1.023 166 I CA -0.736 60.458 61.300 -0.176 0.000 1.083 166 I CB 1.124 39.052 38.000 -0.121 0.000 1.245 166 I HN 0.401 nan 8.210 nan 0.000 0.434 167 C N 7.350 126.542 119.300 -0.181 0.000 2.651 167 C HA 0.419 4.878 4.460 -0.001 0.000 0.410 167 C C 1.265 176.204 174.990 -0.085 0.000 1.372 167 C CA 0.216 59.154 59.018 -0.134 0.000 1.707 167 C CB -0.934 26.752 27.740 -0.091 0.000 2.501 167 C HN 0.986 nan 8.230 nan 0.000 0.598 168 T N 1.893 116.400 114.554 -0.078 0.000 2.889 168 T HA 0.324 4.673 4.350 -0.001 0.000 0.278 168 T C 0.969 175.550 174.700 -0.198 0.000 0.995 168 T CA -0.224 61.803 62.100 -0.121 0.000 0.966 168 T CB 0.912 69.738 68.868 -0.069 0.000 1.237 168 T HN 0.775 nan 8.240 nan 0.000 0.591 169 E N -0.262 119.683 120.200 -0.425 0.000 2.072 169 E HA -0.059 4.291 4.350 -0.001 0.000 0.191 169 E C 0.452 176.800 176.600 -0.420 0.000 0.985 169 E CA 0.975 57.071 56.400 -0.507 0.000 0.801 169 E CB -0.250 29.000 29.700 -0.749 0.000 0.750 169 E HN 0.713 nan 8.360 nan 0.000 0.452 170 F N 0.742 120.689 119.950 -0.006 0.000 2.869 170 F HA 0.256 4.782 4.527 -0.001 0.000 0.298 170 F C -0.273 175.523 175.800 -0.007 0.000 1.235 170 F CA -0.014 57.982 58.000 -0.006 0.000 1.402 170 F CB 0.376 39.370 39.000 -0.010 0.000 1.142 170 F HN -0.281 nan 8.300 nan 0.000 0.529 171 T N 0.098 114.690 114.554 0.063 0.000 3.548 171 T HA 0.387 4.736 4.350 -0.001 0.000 0.329 171 T C -0.669 174.054 174.700 0.039 0.000 0.960 171 T CA -0.916 61.211 62.100 0.046 0.000 1.041 171 T CB 1.311 70.187 68.868 0.014 0.000 1.065 171 T HN 0.237 nan 8.240 nan 0.000 0.459 172 S N 1.736 117.472 115.700 0.060 0.000 2.599 172 S HA 1.048 5.518 4.470 -0.001 0.000 0.287 172 S C -0.024 174.642 174.600 0.110 0.000 1.105 172 S CA -0.312 57.937 58.200 0.081 0.000 0.899 172 S CB 2.387 65.622 63.200 0.058 0.000 1.100 172 S HN 1.468 nan 8.310 nan 0.000 0.482 173 G N 0.277 109.168 108.800 0.152 0.000 2.369 173 G HA2 0.361 4.321 3.960 -0.001 0.000 0.307 173 G HA3 0.361 4.321 3.960 -0.001 0.000 0.307 173 G C -1.532 173.520 174.900 0.254 0.000 1.327 173 G CA -0.325 44.883 45.100 0.179 0.000 0.963 173 G HN 1.660 nan 8.290 nan 0.000 0.590 174 I N -2.439 118.253 120.570 0.204 0.000 2.969 174 I HA 0.748 4.918 4.170 -0.001 0.000 0.307 174 I C 0.228 176.410 176.117 0.109 0.000 1.149 174 I CA -1.158 60.147 61.300 0.009 0.000 1.008 174 I CB 1.216 39.193 38.000 -0.039 0.000 1.232 174 I HN 1.051 nan 8.210 nan 0.000 0.435 175 C N 3.822 123.041 119.300 -0.135 0.000 2.632 175 C HA 0.250 4.709 4.460 -0.001 0.000 0.415 175 C C 1.193 176.274 174.990 0.151 0.000 1.332 175 C CA 0.133 59.212 59.018 0.102 0.000 1.874 175 C CB -0.655 27.067 27.740 -0.029 0.000 2.596 175 C HN 0.830 nan 8.230 nan 0.000 0.590 176 D N 3.075 123.669 120.400 0.322 0.000 2.340 176 D HA 0.064 4.703 4.640 -0.001 0.000 0.217 176 D C 0.840 177.480 176.300 0.568 0.000 1.081 176 D CA 0.140 54.349 54.000 0.348 0.000 0.842 176 D CB 0.021 40.958 40.800 0.228 0.000 0.934 176 D HN 0.726 nan 8.370 nan 0.000 0.511 177 C N 0.766 120.314 119.300 0.414 0.000 2.563 177 C HA 0.273 4.733 4.460 -0.001 0.000 0.411 177 C C 1.994 177.132 174.990 0.246 0.000 1.386 177 C CA 1.589 60.772 59.018 0.275 0.000 1.703 177 C CB -1.026 26.834 27.740 0.201 0.000 2.596 177 C HN 0.756 nan 8.230 nan 0.000 0.605 178 G N 4.490 113.466 108.800 0.294 0.000 2.179 178 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.260 178 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.260 178 G C -0.188 174.842 174.900 0.217 0.000 0.977 178 G CA 0.555 45.820 45.100 0.275 0.000 0.641 178 G HN 0.967 nan 8.290 nan 0.000 0.533 179 D N 1.042 121.607 120.400 0.276 0.000 2.473 179 D HA 0.396 5.036 4.640 -0.001 0.000 0.226 179 D C 1.685 178.131 176.300 0.243 0.000 1.089 179 D CA -0.130 53.986 54.000 0.193 0.000 0.883 179 D CB 0.544 41.416 40.800 0.119 0.000 1.029 179 D HN 0.314 nan 8.370 nan 0.000 0.517 180 E N 3.112 123.425 120.200 0.188 0.000 2.409 180 E HA -0.187 4.163 4.350 -0.001 0.000 0.198 180 E C 0.540 177.207 176.600 0.112 0.000 1.024 180 E CA 0.831 57.347 56.400 0.193 0.000 0.861 180 E CB -0.085 29.688 29.700 0.121 0.000 0.788 180 E HN 0.642 nan 8.360 nan 0.000 0.521 181 E N 0.455 120.679 120.200 0.040 0.000 2.347 181 E HA 0.032 4.382 4.350 -0.001 0.000 0.196 181 E C 1.599 178.125 176.600 -0.124 0.000 1.008 181 E CA 0.808 57.194 56.400 -0.024 0.000 0.852 181 E CB 0.071 29.755 29.700 -0.027 0.000 0.783 181 E HN 0.429 nan 8.360 nan 0.000 0.505 182 A N 0.030 122.691 122.820 -0.265 0.000 2.238 182 A HA 0.061 4.381 4.320 -0.001 0.000 0.210 182 A C -0.288 176.729 177.584 -0.945 0.000 1.179 182 A CA -0.085 51.537 52.037 -0.691 0.000 0.827 182 A CB -0.011 18.416 19.000 -0.955 0.000 0.856 182 A HN 0.167 nan 8.150 nan 0.000 0.488 183 W N -1.114 120.215 121.300 0.049 0.000 2.883 183 W HA 0.452 5.112 4.660 -0.001 0.000 0.335 183 W C 0.270 176.813 176.519 0.040 0.000 1.083 183 W CA -0.989 56.391 57.345 0.057 0.000 1.233 183 W CB 0.989 30.490 29.460 0.068 0.000 1.412 183 W HN -0.060 nan 8.180 nan 0.000 0.490 184 N N 0.780 119.647 118.700 0.278 0.000 2.457 184 N HA -0.060 4.680 4.740 -0.001 0.000 0.180 184 N C 0.033 175.635 175.510 0.153 0.000 1.050 184 N CA 0.657 53.803 53.050 0.160 0.000 0.906 184 N CB 0.569 39.127 38.487 0.118 0.000 0.968 184 N HN 0.266 nan 8.380 nan 0.000 0.445 185 S N 0.246 116.064 115.700 0.197 0.000 2.540 185 S HA 0.522 4.992 4.470 -0.001 0.000 0.275 185 S C -2.906 171.735 174.600 0.069 0.000 1.123 185 S CA -1.330 56.940 58.200 0.117 0.000 0.907 185 S CB 1.776 65.048 63.200 0.120 0.000 1.081 185 S HN -0.226 nan 8.310 nan 0.000 0.476 186 P HA 0.350 nan 4.420 nan 0.000 0.276 186 P C -1.000 176.132 177.300 -0.281 0.000 1.235 186 P CA -0.255 62.776 63.100 -0.115 0.000 0.772 186 P CB 0.328 31.948 31.700 -0.133 0.000 0.871 187 L N 3.507 124.526 121.223 -0.340 0.000 2.375 187 L HA 0.391 4.731 4.340 -0.001 0.000 0.268 187 L C 0.275 176.832 176.870 -0.522 0.000 1.058 187 L CA -0.759 53.830 54.840 -0.418 0.000 0.803 187 L CB 0.649 42.435 42.059 -0.455 0.000 1.212 187 L HN 0.454 nan 8.230 nan 0.000 0.451 188 H N -0.015 118.923 119.070 -0.219 0.000 2.697 188 H HA 0.174 4.730 4.556 -0.001 0.000 0.270 188 H C -0.348 174.879 175.328 -0.170 0.000 1.188 188 H CA -0.517 55.427 56.048 -0.173 0.000 1.322 188 H CB 0.995 30.654 29.762 -0.172 0.000 1.405 188 H HN 0.565 nan 8.280 nan 0.000 0.502 189 C N 3.409 122.667 119.300 -0.071 0.000 2.465 189 C HA -0.098 4.362 4.460 -0.001 0.000 0.402 189 C C 2.192 177.158 174.990 -0.040 0.000 1.448 189 C CA 0.239 59.225 59.018 -0.054 0.000 1.589 189 C CB -0.431 27.253 27.740 -0.094 0.000 2.535 189 C HN 1.009 nan 8.230 nan 0.000 0.600 190 K N 4.582 124.967 120.400 -0.025 0.000 2.057 190 K HA -0.061 4.259 4.320 -0.001 0.000 0.207 190 K C 2.025 178.632 176.600 0.012 0.000 1.049 190 K CA 2.038 58.315 56.287 -0.017 0.000 0.931 190 K CB -0.292 32.207 32.500 -0.000 0.000 0.714 190 K HN 0.847 nan 8.250 nan 0.000 0.440 191 A N 0.933 123.778 122.820 0.042 0.000 2.125 191 A HA -0.132 4.188 4.320 -0.001 0.000 0.219 191 A C 1.615 179.191 177.584 -0.012 0.000 1.156 191 A CA 1.458 53.521 52.037 0.044 0.000 0.671 191 A CB -0.415 18.635 19.000 0.083 0.000 0.794 191 A HN 0.376 nan 8.150 nan 0.000 0.459 192 E N 0.578 120.751 120.200 -0.044 0.000 2.274 192 E HA -0.093 4.257 4.350 -0.001 0.000 0.194 192 E C 0.170 176.748 176.600 -0.036 0.000 0.996 192 E CA 0.408 56.775 56.400 -0.056 0.000 0.840 192 E CB -0.162 29.496 29.700 -0.070 0.000 0.772 192 E HN 0.742 nan 8.360 nan 0.000 0.491 193 E N 2.442 122.625 120.200 -0.028 0.000 2.222 193 E HA 0.016 4.366 4.350 -0.001 0.000 0.312 193 E C 0.232 176.823 176.600 -0.015 0.000 1.263 193 E CA -0.095 56.289 56.400 -0.026 0.000 1.356 193 E CB 0.128 29.809 29.700 -0.032 0.000 1.180 193 E HN 0.153 nan 8.360 nan 0.000 0.494 194 Q N 0.000 119.790 119.800 -0.017 0.000 2.315 194 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 194 Q CA 0.000 55.796 55.803 -0.012 0.000 1.022 194 Q CB 0.000 28.728 28.738 -0.017 0.000 1.108 194 Q HN 0.000 nan 8.270 nan 0.000 0.481