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 3nik_1_F 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 0.000 175.875 176.094 -0.364 0.000 1.182 115 V CA 0.000 62.143 62.300 -0.262 0.000 1.235 115 V CB 0.000 31.597 31.823 -0.376 0.000 1.184 116 H N 1.382 120.435 119.070 -0.028 0.000 2.672 116 H HA 0.467 5.023 4.556 0.001 0.000 0.277 116 H C 0.413 175.773 175.328 0.053 0.000 1.074 116 H CA -0.337 55.695 56.048 -0.026 0.000 1.173 116 H CB 0.674 30.397 29.762 -0.065 0.000 1.558 116 H HN 0.512 nan 8.280 nan 0.000 0.539 117 K N 1.340 121.795 120.400 0.091 0.000 2.485 117 K HA -0.026 4.295 4.320 0.001 0.000 0.277 117 K C 0.390 177.031 176.600 0.068 0.000 0.990 117 K CA 0.480 56.780 56.287 0.022 0.000 0.994 117 K CB 0.265 32.750 32.500 -0.026 0.000 0.906 117 K HN 0.519 nan 8.250 nan 0.000 0.488 118 H N -1.942 117.147 119.070 0.033 0.000 2.904 118 H HA 0.161 4.718 4.556 0.001 0.000 0.242 118 H C -0.839 174.503 175.328 0.023 0.000 1.193 118 H CA -0.683 55.381 56.048 0.027 0.000 0.946 118 H CB -0.296 29.488 29.762 0.036 0.000 2.135 118 H HN 0.281 nan 8.280 nan 0.000 0.652 119 T N 0.936 115.403 114.554 -0.146 0.000 2.908 119 T HA 0.346 4.696 4.350 0.001 0.000 0.301 119 T C 1.562 176.263 174.700 0.001 0.000 1.019 119 T CA 1.335 63.375 62.100 -0.100 0.000 1.152 119 T CB 0.638 69.454 68.868 -0.088 0.000 0.966 119 T HN 1.003 nan 8.240 nan 0.000 0.540 120 G N 2.904 111.720 108.800 0.026 0.000 2.213 120 G HA2 -0.210 3.750 3.960 0.001 0.000 0.226 120 G HA3 -0.210 3.750 3.960 0.001 0.000 0.226 120 G C 0.104 175.048 174.900 0.074 0.000 0.992 120 G CA 0.124 45.249 45.100 0.043 0.000 0.632 120 G HN 1.024 nan 8.290 nan 0.000 0.511 121 R N -0.548 120.031 120.500 0.132 0.000 2.844 121 R HA 0.626 4.967 4.340 0.001 0.000 0.264 121 R C -0.228 176.206 176.300 0.224 0.000 1.077 121 R CA -0.516 55.669 56.100 0.141 0.000 0.953 121 R CB 0.056 30.415 30.300 0.099 0.000 1.272 121 R HN 0.247 nan 8.270 nan 0.000 0.447 122 N N -0.149 118.608 118.700 0.096 0.000 2.424 122 N HA 0.015 4.756 4.740 0.001 0.000 0.257 122 N C 0.417 175.753 175.510 -0.291 0.000 1.250 122 N CA -0.382 52.660 53.050 -0.013 0.000 0.946 122 N CB 1.425 39.912 38.487 -0.000 0.000 1.175 122 N HN 0.725 nan 8.380 nan 0.000 0.477 123 C N 0.649 119.586 119.300 -0.605 0.000 2.508 123 C HA 0.194 4.654 4.460 0.001 0.000 0.280 123 C C 1.893 176.730 174.990 -0.256 0.000 1.262 123 C CA 1.771 60.375 59.018 -0.691 0.000 1.706 123 C CB -1.900 25.511 27.740 -0.548 0.000 2.078 123 C HN 0.969 nan 8.230 nan 0.000 0.480 124 G N 1.031 109.735 108.800 -0.160 0.000 2.168 124 G HA2 -0.320 3.641 3.960 0.001 0.000 0.257 124 G HA3 -0.320 3.641 3.960 0.001 0.000 0.257 124 G C 0.359 175.180 174.900 -0.132 0.000 0.997 124 G CA 0.698 45.738 45.100 -0.101 0.000 0.708 124 G HN 1.006 nan 8.290 nan 0.000 0.520 125 R N 0.499 120.881 120.500 -0.197 0.000 2.484 125 R HA 0.309 4.650 4.340 0.001 0.000 0.293 125 R C 0.485 176.555 176.300 -0.384 0.000 1.023 125 R CA 0.006 55.953 56.100 -0.254 0.000 1.037 125 R CB 0.286 30.422 30.300 -0.272 0.000 0.951 125 R HN 0.250 nan 8.270 nan 0.000 0.418 126 K N 5.153 125.414 120.400 -0.231 0.000 2.285 126 K HA 0.099 4.419 4.320 0.001 0.000 0.286 126 K C -0.913 175.590 176.600 -0.161 0.000 1.072 126 K CA -0.402 55.790 56.287 -0.158 0.000 0.913 126 K CB 0.415 32.891 32.500 -0.039 0.000 1.067 126 K HN 0.353 nan 8.250 nan 0.000 0.479 127 F N 3.451 123.425 119.950 0.040 0.000 2.563 127 F HA 0.075 4.602 4.527 0.000 0.000 0.363 127 F C 0.867 176.682 175.800 0.026 0.000 1.123 127 F CA 0.187 58.210 58.000 0.038 0.000 1.307 127 F CB 0.470 39.488 39.000 0.030 0.000 1.115 127 F HN 0.274 nan 8.300 nan 0.000 0.592 128 K N 3.034 123.551 120.400 0.195 0.000 2.110 128 K HA 0.445 4.765 4.320 0.001 0.000 0.263 128 K C -0.673 175.989 176.600 0.103 0.000 0.975 128 K CA -1.103 55.253 56.287 0.115 0.000 0.895 128 K CB 1.365 33.914 32.500 0.082 0.000 1.060 128 K HN 0.294 nan 8.250 nan 0.000 0.448 129 I N 2.101 122.708 120.570 0.062 0.000 2.906 129 I HA -0.146 4.024 4.170 0.001 0.000 0.301 129 I C 1.426 177.563 176.117 0.034 0.000 1.221 129 I CA 1.760 63.083 61.300 0.038 0.000 1.435 129 I CB -0.290 37.719 38.000 0.015 0.000 1.345 129 I HN 1.012 nan 8.210 nan 0.000 0.558 130 G N 3.823 112.635 108.800 0.019 0.000 2.213 130 G HA2 -0.218 3.743 3.960 0.001 0.000 0.236 130 G HA3 -0.218 3.743 3.960 0.001 0.000 0.236 130 G C 0.246 175.150 174.900 0.006 0.000 0.991 130 G CA -0.235 44.869 45.100 0.007 0.000 0.629 130 G HN 0.573 nan 8.290 nan 0.000 0.517 131 E N 2.059 122.283 120.200 0.039 0.000 2.343 131 E HA 0.450 4.801 4.350 0.001 0.000 0.269 131 E C -2.208 174.385 176.600 -0.012 0.000 1.047 131 E CA -1.628 54.809 56.400 0.061 0.000 0.874 131 E CB 1.431 31.235 29.700 0.173 0.000 1.033 131 E HN 0.246 nan 8.360 nan 0.000 0.409 132 P HA 0.227 nan 4.420 nan 0.000 0.281 132 P C -1.127 175.996 177.300 -0.295 0.000 1.249 132 P CA -0.436 62.526 63.100 -0.230 0.000 0.810 132 P CB 0.801 32.326 31.700 -0.292 0.000 1.008 133 L N 2.556 123.473 121.223 -0.510 0.000 2.381 133 L HA 0.422 4.762 4.340 0.001 0.000 0.274 133 L C -0.434 176.160 176.870 -0.461 0.000 0.988 133 L CA -0.554 53.973 54.840 -0.522 0.000 0.824 133 L CB 1.272 42.891 42.059 -0.735 0.000 1.263 133 L HN 0.286 nan 8.230 nan 0.000 0.410 134 Y N 2.332 122.535 120.300 -0.162 0.000 2.320 134 Y HA 0.635 5.186 4.550 0.001 0.000 0.334 134 Y C 0.273 176.161 175.900 -0.019 0.000 1.055 134 Y CA -0.502 57.474 58.100 -0.206 0.000 1.143 134 Y CB 1.322 39.507 38.460 -0.458 0.000 1.193 134 Y HN 0.388 nan 8.280 nan 0.000 0.477 135 R N 1.952 122.511 120.500 0.099 0.000 2.562 135 R HA 0.608 4.948 4.340 0.001 0.000 0.298 135 R C -1.499 174.921 176.300 0.200 0.000 0.961 135 R CA -0.666 55.536 56.100 0.170 0.000 0.881 135 R CB 1.732 32.088 30.300 0.094 0.000 1.159 135 R HN 0.759 nan 8.270 nan 0.000 0.450 136 C N 3.020 122.488 119.300 0.279 0.000 2.369 136 C HA 0.287 4.747 4.460 0.001 0.000 0.322 136 C C 1.514 176.674 174.990 0.284 0.000 1.258 136 C CA -0.502 58.689 59.018 0.288 0.000 1.487 136 C CB 0.305 28.221 27.740 0.294 0.000 2.165 136 C HN 1.078 nan 8.230 nan 0.000 0.483 137 H N 2.374 121.545 119.070 0.168 0.000 2.357 137 H HA -0.030 4.526 4.556 0.000 0.000 0.301 137 H C 1.597 176.960 175.328 0.060 0.000 1.082 137 H CA 2.678 58.782 56.048 0.093 0.000 1.342 137 H CB 0.464 30.253 29.762 0.046 0.000 1.389 137 H HN 0.825 nan 8.280 nan 0.000 0.511 138 E N -0.813 119.373 120.200 -0.023 0.000 2.072 138 E HA -0.059 4.291 4.350 0.001 0.000 0.190 138 E C 2.386 178.916 176.600 -0.115 0.000 0.982 138 E CA 1.296 57.576 56.400 -0.200 0.000 0.803 138 E CB -0.285 29.109 29.700 -0.510 0.000 0.755 138 E HN 0.450 nan 8.360 nan 0.000 0.453 139 C N 0.253 119.584 119.300 0.052 0.000 2.507 139 C HA 0.257 4.718 4.460 0.001 0.000 0.280 139 C C 1.552 176.804 174.990 0.436 0.000 1.345 139 C CA 0.075 59.245 59.018 0.254 0.000 1.736 139 C CB -0.939 27.026 27.740 0.375 0.000 2.060 139 C HN 0.388 nan 8.230 nan 0.000 0.498 140 G N -0.570 108.461 108.800 0.385 0.000 2.340 140 G HA2 0.221 4.181 3.960 0.001 0.000 0.245 140 G HA3 0.221 4.181 3.960 0.001 0.000 0.245 140 G C 0.814 175.699 174.900 -0.026 0.000 1.294 140 G CA -0.196 45.006 45.100 0.170 0.000 0.896 140 G HN 0.495 nan 8.290 nan 0.000 0.522 141 C N 1.439 120.643 119.300 -0.160 0.000 2.429 141 C HA 0.057 4.518 4.460 0.001 0.000 0.277 141 C C 1.255 176.178 174.990 -0.111 0.000 1.262 141 C CA 1.413 60.353 59.018 -0.130 0.000 1.733 141 C CB -0.934 26.707 27.740 -0.166 0.000 2.010 141 C HN 0.918 nan 8.230 nan 0.000 0.483 142 D N -1.903 118.422 120.400 -0.126 0.000 2.636 142 D HA 0.243 4.883 4.640 0.001 0.000 0.275 142 D C -0.464 175.805 176.300 -0.052 0.000 1.130 142 D CA -0.562 53.392 54.000 -0.078 0.000 1.031 142 D CB -0.024 40.734 40.800 -0.069 0.000 1.451 142 D HN -0.182 nan 8.370 nan 0.000 0.505 143 D N -1.418 118.973 120.400 -0.016 0.000 2.384 143 D HA -0.018 4.622 4.640 0.001 0.000 0.222 143 D C 1.297 177.598 176.300 0.001 0.000 0.976 143 D CA 1.651 55.660 54.000 0.014 0.000 0.915 143 D CB -0.018 40.794 40.800 0.020 0.000 0.896 143 D HN 0.547 nan 8.370 nan 0.000 0.523 144 T N -3.328 111.209 114.554 -0.028 0.000 3.040 144 T HA 0.095 4.446 4.350 0.001 0.000 0.250 144 T C 0.783 175.463 174.700 -0.034 0.000 1.058 144 T CA -0.379 61.706 62.100 -0.024 0.000 0.988 144 T CB -0.426 68.425 68.868 -0.029 0.000 0.993 144 T HN -0.007 nan 8.240 nan 0.000 0.519 145 C N 3.596 122.839 119.300 -0.094 0.000 2.576 145 C HA 0.706 5.167 4.460 0.001 0.000 0.401 145 C C 0.681 175.740 174.990 0.114 0.000 1.314 145 C CA -1.200 57.704 59.018 -0.191 0.000 1.855 145 C CB -0.839 26.504 27.740 -0.662 0.000 2.537 145 C HN 0.588 nan 8.230 nan 0.000 0.578 146 V N 3.011 123.092 119.914 0.278 0.000 3.040 146 V HA 0.833 4.954 4.120 0.001 0.000 0.312 146 V C -0.941 175.508 176.094 0.591 0.000 1.115 146 V CA -0.843 61.703 62.300 0.410 0.000 0.998 146 V CB 1.826 33.803 31.823 0.257 0.000 1.042 146 V HN 0.718 nan 8.190 nan 0.000 0.433 147 L N 2.865 124.411 121.223 0.537 0.000 2.386 147 L HA 0.691 5.031 4.340 0.001 0.000 0.271 147 L C 0.262 177.477 176.870 0.575 0.000 0.993 147 L CA -0.547 54.591 54.840 0.497 0.000 0.819 147 L CB 1.979 44.272 42.059 0.390 0.000 1.294 147 L HN 1.160 nan 8.230 nan 0.000 0.414 148 C N 1.246 120.838 119.300 0.487 0.000 2.480 148 C HA 0.348 4.809 4.460 0.001 0.000 0.358 148 C C 2.100 177.251 174.990 0.267 0.000 1.309 148 C CA -0.631 58.670 59.018 0.471 0.000 2.465 148 C CB 0.159 28.010 27.740 0.185 0.000 2.379 148 C HN 0.958 nan 8.230 nan 0.000 0.642 149 I N -1.418 119.240 120.570 0.147 0.000 2.454 149 I HA -0.139 4.032 4.170 0.001 0.000 0.254 149 I C 1.958 177.957 176.117 -0.198 0.000 1.156 149 I CA 1.716 62.990 61.300 -0.043 0.000 1.433 149 I CB -0.930 36.998 38.000 -0.119 0.000 1.082 149 I HN 0.802 nan 8.210 nan 0.000 0.432 150 H N -0.223 118.846 119.070 -0.001 0.000 2.529 150 H HA 0.100 4.656 4.556 0.001 0.000 0.277 150 H C 1.981 177.327 175.328 0.030 0.000 0.999 150 H CA 1.249 57.260 56.048 -0.061 0.000 1.256 150 H CB 0.022 29.592 29.762 -0.320 0.000 1.402 150 H HN 0.417 nan 8.280 nan 0.000 0.566 151 C N -0.596 118.791 119.300 0.146 0.000 2.563 151 C HA 0.138 4.598 4.460 0.001 0.000 0.346 151 C C 0.909 175.938 174.990 0.066 0.000 1.334 151 C CA -0.728 58.373 59.018 0.139 0.000 1.938 151 C CB -0.689 27.163 27.740 0.186 0.000 2.445 151 C HN 0.449 nan 8.230 nan 0.000 0.541 152 F N 3.654 123.523 119.950 -0.135 0.000 2.590 152 F HA 0.179 4.706 4.527 0.001 0.000 0.389 152 F C 0.207 175.908 175.800 -0.164 0.000 1.049 152 F CA 0.509 58.359 58.000 -0.250 0.000 1.199 152 F CB 0.033 38.594 39.000 -0.732 0.000 1.058 152 F HN 0.176 nan 8.300 nan 0.000 0.556 153 N N 8.626 126.965 118.700 -0.602 0.000 2.511 153 N HA 0.325 5.065 4.740 0.001 0.000 0.249 153 N C -1.988 173.173 175.510 -0.583 0.000 0.971 153 N CA -2.399 50.394 53.050 -0.428 0.000 0.938 153 N CB 1.674 40.021 38.487 -0.234 0.000 1.131 153 N HN 0.223 nan 8.380 nan 0.000 0.505 154 P HA -0.235 nan 4.420 nan 0.000 0.216 154 P C 1.102 178.285 177.300 -0.195 0.000 1.154 154 P CA 1.798 64.753 63.100 -0.241 0.000 0.865 154 P CB 0.249 31.931 31.700 -0.028 0.000 0.789 155 K N -0.874 119.405 120.400 -0.201 0.000 2.209 155 K HA -0.158 4.162 4.320 0.001 0.000 0.204 155 K C 1.051 177.491 176.600 -0.267 0.000 1.048 155 K CA 1.620 57.789 56.287 -0.196 0.000 0.940 155 K CB -0.867 31.528 32.500 -0.175 0.000 0.729 155 K HN 0.095 nan 8.250 nan 0.000 0.451 156 D N 0.981 121.149 120.400 -0.387 0.000 2.310 156 D HA -0.086 4.554 4.640 0.001 0.000 0.212 156 D C 0.559 176.425 176.300 -0.724 0.000 0.965 156 D CA 0.900 54.559 54.000 -0.569 0.000 0.879 156 D CB 0.056 40.367 40.800 -0.815 0.000 0.921 156 D HN 0.468 nan 8.370 nan 0.000 0.510 157 H N -0.686 118.239 119.070 -0.241 0.000 2.549 157 H HA 0.192 4.749 4.556 0.001 0.000 0.253 157 H C 1.663 176.745 175.328 -0.411 0.000 1.170 157 H CA -0.185 55.711 56.048 -0.254 0.000 0.943 157 H CB 0.426 30.210 29.762 0.037 0.000 1.849 157 H HN -0.116 nan 8.280 nan 0.000 0.603 158 V N 1.464 121.157 119.914 -0.369 0.000 2.220 158 V HA -0.289 3.831 4.120 0.001 0.000 0.250 158 V C 1.799 177.760 176.094 -0.222 0.000 1.056 158 V CA 1.983 64.143 62.300 -0.234 0.000 1.016 158 V CB -0.124 31.584 31.823 -0.193 0.000 0.639 158 V HN 0.465 nan 8.190 nan 0.000 0.446 159 N N -0.930 117.565 118.700 -0.341 0.000 2.376 159 N HA 0.057 4.798 4.740 0.001 0.000 0.249 159 N C -0.320 175.258 175.510 0.113 0.000 1.140 159 N CA 0.040 53.034 53.050 -0.094 0.000 0.870 159 N CB -0.204 38.280 38.487 -0.005 0.000 1.124 159 N HN 0.550 nan 8.380 nan 0.000 0.505 160 H N -0.560 118.561 119.070 0.085 0.000 2.567 160 H HA 0.315 4.871 4.556 0.000 0.000 0.345 160 H C -0.283 175.099 175.328 0.090 0.000 1.169 160 H CA -0.367 55.783 56.048 0.170 0.000 1.227 160 H CB 0.531 30.461 29.762 0.279 0.000 1.607 160 H HN 0.108 nan 8.280 nan 0.000 0.534 161 H N 0.207 119.455 119.070 0.297 0.000 2.761 161 H HA 0.375 4.931 4.556 0.000 0.000 0.284 161 H C -0.360 175.083 175.328 0.193 0.000 1.105 161 H CA -0.278 55.883 56.048 0.189 0.000 1.352 161 H CB 0.038 29.871 29.762 0.118 0.000 1.423 161 H HN 0.101 nan 8.280 nan 0.000 0.464 162 V N 3.704 123.758 119.914 0.233 0.000 2.459 162 V HA 0.293 4.413 4.120 0.001 0.000 0.295 162 V C -0.099 176.046 176.094 0.084 0.000 1.029 162 V CA -0.639 61.769 62.300 0.180 0.000 0.874 162 V CB 1.609 33.558 31.823 0.209 0.000 0.985 162 V HN 0.843 nan 8.190 nan 0.000 0.438 163 C N 3.040 122.361 119.300 0.035 0.000 2.417 163 C HA 0.722 5.183 4.460 0.001 0.000 0.324 163 C C 0.591 175.479 174.990 -0.171 0.000 1.240 163 C CA -0.724 58.266 59.018 -0.047 0.000 1.632 163 C CB 1.345 29.070 27.740 -0.025 0.000 2.241 163 C HN 0.956 nan 8.230 nan 0.000 0.499 164 T N -0.574 113.826 114.554 -0.258 0.000 2.767 164 T HA 0.513 4.863 4.350 0.001 0.000 0.284 164 T C -0.849 173.664 174.700 -0.312 0.000 0.973 164 T CA -0.218 61.613 62.100 -0.449 0.000 0.996 164 T CB 1.157 69.671 68.868 -0.589 0.000 0.927 164 T HN 0.657 nan 8.240 nan 0.000 0.456 165 D N 1.822 122.026 120.400 -0.327 0.000 2.326 165 D HA 0.517 5.158 4.640 0.001 0.000 0.248 165 D C -0.565 175.577 176.300 -0.263 0.000 1.001 165 D CA -1.088 52.766 54.000 -0.243 0.000 0.961 165 D CB 1.186 41.859 40.800 -0.211 0.000 1.183 165 D HN 0.460 nan 8.370 nan 0.000 0.502 166 I N 1.589 122.048 120.570 -0.186 0.000 2.406 166 I HA 0.158 4.329 4.170 0.001 0.000 0.290 166 I C 0.198 176.241 176.117 -0.123 0.000 0.999 166 I CA -0.780 60.429 61.300 -0.152 0.000 1.124 166 I CB 1.124 39.063 38.000 -0.101 0.000 1.289 166 I HN 0.434 nan 8.210 nan 0.000 0.441 167 C N 7.173 126.403 119.300 -0.117 0.000 2.634 167 C HA 0.398 4.859 4.460 0.001 0.000 0.418 167 C C 1.172 176.155 174.990 -0.012 0.000 1.373 167 C CA 0.264 59.243 59.018 -0.066 0.000 1.756 167 C CB -0.980 26.764 27.740 0.007 0.000 2.589 167 C HN 1.000 nan 8.230 nan 0.000 0.602 168 T N 2.194 116.757 114.554 0.014 0.000 2.807 168 T HA 0.439 4.789 4.350 0.001 0.000 0.277 168 T C 0.721 175.434 174.700 0.021 0.000 1.006 168 T CA -0.440 61.685 62.100 0.041 0.000 1.006 168 T CB 0.866 69.797 68.868 0.105 0.000 1.274 168 T HN 0.561 nan 8.240 nan 0.000 0.569 169 E N -0.273 119.904 120.200 -0.038 0.000 2.204 169 E HA 0.112 4.462 4.350 0.001 0.000 0.195 169 E C 1.067 177.496 176.600 -0.285 0.000 0.990 169 E CA 1.202 57.478 56.400 -0.206 0.000 0.821 169 E CB -0.465 29.017 29.700 -0.365 0.000 0.750 169 E HN 0.655 nan 8.360 nan 0.000 0.477 170 F N -0.037 119.912 119.950 -0.001 0.000 2.743 170 F HA 0.085 4.613 4.527 0.001 0.000 0.297 170 F C 0.789 176.588 175.800 -0.000 0.000 1.131 170 F CA 0.144 58.143 58.000 -0.002 0.000 1.426 170 F CB 0.049 39.043 39.000 -0.009 0.000 1.116 170 F HN -0.308 nan 8.300 nan 0.000 0.583 171 T N 1.994 116.629 114.554 0.135 0.000 2.778 171 T HA 0.075 4.425 4.350 0.001 0.000 0.282 171 T C 0.447 175.202 174.700 0.091 0.000 0.983 171 T CA 0.004 62.153 62.100 0.081 0.000 1.193 171 T CB -0.058 68.831 68.868 0.034 0.000 0.938 171 T HN 0.234 nan 8.240 nan 0.000 0.523 172 S N 2.928 118.681 115.700 0.088 0.000 2.608 172 S HA 0.863 5.334 4.470 0.001 0.000 0.291 172 S C 0.340 175.008 174.600 0.112 0.000 1.146 172 S CA -0.050 58.204 58.200 0.090 0.000 1.043 172 S CB 1.694 64.938 63.200 0.072 0.000 1.037 172 S HN 1.388 nan 8.310 nan 0.000 0.520 173 G N 0.765 109.642 108.800 0.128 0.000 2.612 173 G HA2 0.188 4.148 3.960 0.001 0.000 0.686 173 G HA3 0.188 4.148 3.960 0.001 0.000 0.686 173 G C -0.903 174.154 174.900 0.262 0.000 1.274 173 G CA -0.487 44.708 45.100 0.159 0.000 0.849 173 G HN 1.919 nan 8.290 nan 0.000 0.595 174 I N -3.013 117.695 120.570 0.230 0.000 2.994 174 I HA 0.714 4.884 4.170 0.001 0.000 0.306 174 I C 0.626 176.849 176.117 0.176 0.000 1.195 174 I CA -1.433 59.937 61.300 0.116 0.000 1.001 174 I CB 1.714 39.718 38.000 0.007 0.000 1.244 174 I HN 1.059 nan 8.210 nan 0.000 0.437 175 C N 3.123 122.410 119.300 -0.022 0.000 2.596 175 C HA 0.073 4.534 4.460 0.001 0.000 0.414 175 C C 1.159 176.239 174.990 0.150 0.000 1.396 175 C CA 0.399 59.494 59.018 0.129 0.000 1.698 175 C CB -0.840 26.882 27.740 -0.029 0.000 2.572 175 C HN 0.870 nan 8.230 nan 0.000 0.604 176 D N 3.123 123.707 120.400 0.308 0.000 2.340 176 D HA 0.063 4.703 4.640 0.001 0.000 0.217 176 D C 0.784 177.414 176.300 0.551 0.000 1.081 176 D CA 0.139 54.340 54.000 0.334 0.000 0.842 176 D CB 0.033 40.978 40.800 0.243 0.000 0.934 176 D HN 0.725 nan 8.370 nan 0.000 0.511 177 C N 0.689 120.228 119.300 0.398 0.000 2.590 177 C HA 0.304 4.764 4.460 0.001 0.000 0.411 177 C C 1.951 177.110 174.990 0.282 0.000 1.420 177 C CA 1.499 60.695 59.018 0.296 0.000 1.643 177 C CB -1.150 26.714 27.740 0.207 0.000 2.528 177 C HN 0.741 nan 8.230 nan 0.000 0.606 178 G N 4.625 113.631 108.800 0.343 0.000 2.217 178 G HA2 -0.207 3.753 3.960 0.001 0.000 0.246 178 G HA3 -0.207 3.753 3.960 0.001 0.000 0.246 178 G C -0.090 174.952 174.900 0.237 0.000 0.990 178 G CA 0.440 45.728 45.100 0.314 0.000 0.627 178 G HN 0.914 nan 8.290 nan 0.000 0.522 179 D N 1.176 121.736 120.400 0.265 0.000 2.441 179 D HA 0.433 5.074 4.640 0.001 0.000 0.221 179 D C 1.569 177.991 176.300 0.204 0.000 1.156 179 D CA -0.493 53.608 54.000 0.170 0.000 0.896 179 D CB 0.399 41.255 40.800 0.094 0.000 1.028 179 D HN 0.223 nan 8.370 nan 0.000 0.509 180 E N 2.370 122.674 120.200 0.173 0.000 2.333 180 E HA -0.179 4.172 4.350 0.001 0.000 0.198 180 E C 1.168 177.819 176.600 0.085 0.000 1.007 180 E CA 0.482 56.990 56.400 0.180 0.000 0.845 180 E CB 0.204 29.972 29.700 0.114 0.000 0.766 180 E HN 0.700 nan 8.360 nan 0.000 0.507 181 E N 0.080 120.285 120.200 0.009 0.000 2.268 181 E HA -0.086 4.265 4.350 0.001 0.000 0.195 181 E C 1.561 178.061 176.600 -0.166 0.000 0.995 181 E CA 0.651 57.018 56.400 -0.054 0.000 0.836 181 E CB 0.117 29.787 29.700 -0.050 0.000 0.763 181 E HN 0.173 nan 8.360 nan 0.000 0.491 182 A N -0.225 122.393 122.820 -0.336 0.000 2.178 182 A HA 0.034 4.355 4.320 0.001 0.000 0.211 182 A C -0.156 176.843 177.584 -0.976 0.000 1.157 182 A CA -0.069 51.504 52.037 -0.773 0.000 0.780 182 A CB 0.020 18.356 19.000 -1.106 0.000 0.828 182 A HN 0.167 nan 8.150 nan 0.000 0.476 183 W N -1.239 120.077 121.300 0.026 0.000 2.844 183 W HA 0.473 5.134 4.660 0.001 0.000 0.340 183 W C 0.280 176.803 176.519 0.006 0.000 1.093 183 W CA -1.034 56.327 57.345 0.026 0.000 1.212 183 W CB 1.028 30.510 29.460 0.036 0.000 1.422 183 W HN -0.065 nan 8.180 nan 0.000 0.515 184 N N 0.517 119.372 118.700 0.258 0.000 2.422 184 N HA 0.049 4.789 4.740 0.001 0.000 0.181 184 N C -0.251 175.327 175.510 0.113 0.000 1.080 184 N CA 0.438 53.565 53.050 0.127 0.000 0.893 184 N CB 0.495 39.025 38.487 0.071 0.000 0.973 184 N HN 0.152 nan 8.380 nan 0.000 0.456 185 S N 0.630 116.417 115.700 0.145 0.000 2.569 185 S HA 0.441 4.912 4.470 0.001 0.000 0.280 185 S C -2.722 171.894 174.600 0.027 0.000 1.111 185 S CA -1.027 57.215 58.200 0.070 0.000 0.887 185 S CB 2.719 65.950 63.200 0.051 0.000 1.095 185 S HN -0.017 nan 8.310 nan 0.000 0.476 186 P HA 0.189 nan 4.420 nan 0.000 0.266 186 P C -1.039 176.044 177.300 -0.361 0.000 1.215 186 P CA 0.004 63.005 63.100 -0.164 0.000 0.763 186 P CB 0.103 31.708 31.700 -0.159 0.000 0.806 187 L N 4.431 125.413 121.223 -0.401 0.000 2.379 187 L HA 0.316 4.657 4.340 0.001 0.000 0.269 187 L C 0.540 177.044 176.870 -0.611 0.000 1.084 187 L CA -0.791 53.767 54.840 -0.469 0.000 0.802 187 L CB 0.379 42.150 42.059 -0.480 0.000 1.175 187 L HN 0.438 nan 8.230 nan 0.000 0.448 188 H N 0.132 119.089 119.070 -0.188 0.000 2.697 188 H HA 0.172 4.729 4.556 0.001 0.000 0.270 188 H C -0.320 174.926 175.328 -0.136 0.000 1.188 188 H CA -0.586 55.377 56.048 -0.142 0.000 1.322 188 H CB 0.976 30.657 29.762 -0.135 0.000 1.405 188 H HN 0.570 nan 8.280 nan 0.000 0.502 189 C N 3.617 122.884 119.300 -0.054 0.000 2.465 189 C HA -0.086 4.374 4.460 0.001 0.000 0.402 189 C C 2.200 177.184 174.990 -0.011 0.000 1.448 189 C CA 0.273 59.274 59.018 -0.029 0.000 1.589 189 C CB -0.469 27.234 27.740 -0.062 0.000 2.535 189 C HN 1.028 nan 8.230 nan 0.000 0.600 190 K N 3.883 124.284 120.400 0.002 0.000 2.147 190 K HA -0.105 4.216 4.320 0.001 0.000 0.205 190 K C 2.021 178.644 176.600 0.038 0.000 1.049 190 K CA 1.652 57.944 56.287 0.008 0.000 0.936 190 K CB -0.196 32.310 32.500 0.010 0.000 0.722 190 K HN 0.893 nan 8.250 nan 0.000 0.446 191 A N 0.927 123.788 122.820 0.068 0.000 2.125 191 A HA -0.151 4.169 4.320 0.001 0.000 0.219 191 A C 1.422 179.021 177.584 0.026 0.000 1.156 191 A CA 1.401 53.490 52.037 0.086 0.000 0.671 191 A CB -0.240 18.843 19.000 0.138 0.000 0.794 191 A HN 0.440 nan 8.150 nan 0.000 0.459 192 E N 0.022 120.217 120.200 -0.008 0.000 2.474 192 E HA 0.020 4.370 4.350 0.001 0.000 0.194 192 E C -0.238 176.354 176.600 -0.013 0.000 1.041 192 E CA -0.300 56.084 56.400 -0.026 0.000 0.874 192 E CB 0.190 29.858 29.700 -0.053 0.000 0.914 192 E HN 0.508 nan 8.360 nan 0.000 0.498 193 E N 2.227 122.424 120.200 -0.006 0.000 2.413 193 E HA -0.008 4.342 4.350 0.001 0.000 0.263 193 E C 0.341 176.937 176.600 -0.007 0.000 1.015 193 E CA 0.368 56.761 56.400 -0.012 0.000 0.916 193 E CB 0.630 30.322 29.700 -0.013 0.000 0.947 193 E HN 0.170 nan 8.360 nan 0.000 0.440 194 Q N 0.000 119.792 119.800 -0.013 0.000 2.315 194 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 194 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 194 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 194 Q HN 0.000 nan 8.270 nan 0.000 0.481