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 3nim_1_B DATA FIRST_RESID 113 DATA SEQUENCE GSVHKHTGRN CGRKFKIGEP LYRCHECGCD DTCVLCIHCF NPKDHVNHHV DATA SEQUENCE CTDICTEFTS GICDCGDEEA WNSPLHCKAE EQ 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 113 G HA2 0.000 nan 3.960 nan 0.000 0.244 113 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 113 G C 0.000 174.918 174.900 0.030 0.000 0.946 113 G CA 0.000 45.124 45.100 0.039 0.000 0.502 114 S N -1.235 114.499 115.700 0.057 0.000 2.617 114 S HA 0.757 5.230 4.470 0.004 0.000 0.269 114 S C -0.314 174.284 174.600 -0.004 0.000 1.292 114 S CA -0.572 57.629 58.200 0.000 0.000 1.010 114 S CB 1.762 64.995 63.200 0.055 0.000 0.944 114 S HN 1.244 nan 8.310 nan 0.000 0.536 115 V N 3.207 123.015 119.914 -0.177 0.000 2.623 115 V HA 0.400 4.522 4.120 0.004 0.000 0.304 115 V C -1.055 174.860 176.094 -0.298 0.000 1.054 115 V CA -0.609 61.624 62.300 -0.112 0.000 0.882 115 V CB 1.694 33.473 31.823 -0.073 0.000 1.002 115 V HN 0.986 nan 8.190 nan 0.000 0.424 116 H N 4.072 123.155 119.070 0.021 0.000 2.792 116 H HA 0.402 4.960 4.556 0.003 0.000 0.298 116 H C -0.524 174.826 175.328 0.036 0.000 1.042 116 H CA -0.589 55.460 56.048 0.000 0.000 1.300 116 H CB 1.641 31.362 29.762 -0.068 0.000 1.431 116 H HN 0.497 nan 8.280 nan 0.000 0.496 117 K N 1.870 122.312 120.400 0.070 0.000 2.172 117 K HA 0.133 4.455 4.320 0.004 0.000 0.276 117 K C 0.234 176.865 176.600 0.052 0.000 1.013 117 K CA -0.605 55.680 56.287 -0.004 0.000 0.913 117 K CB 0.813 33.289 32.500 -0.041 0.000 1.055 117 K HN 0.739 nan 8.250 nan 0.000 0.461 118 H N -1.383 117.705 119.070 0.030 0.000 2.651 118 H HA 0.178 4.736 4.556 0.004 0.000 0.241 118 H C -0.711 174.626 175.328 0.016 0.000 1.225 118 H CA -0.696 55.366 56.048 0.023 0.000 0.942 118 H CB -0.256 29.522 29.762 0.027 0.000 1.996 118 H HN 0.262 nan 8.280 nan 0.000 0.600 119 T N 0.699 115.200 114.554 -0.088 0.000 2.933 119 T HA 0.304 4.656 4.350 0.004 0.000 0.306 119 T C 1.587 176.295 174.700 0.013 0.000 1.045 119 T CA 1.354 63.413 62.100 -0.068 0.000 1.143 119 T CB 0.546 69.378 68.868 -0.059 0.000 1.003 119 T HN 1.006 nan 8.240 nan 0.000 0.540 120 G N 2.728 111.542 108.800 0.023 0.000 2.213 120 G HA2 -0.222 3.741 3.960 0.004 0.000 0.236 120 G HA3 -0.222 3.741 3.960 0.004 0.000 0.236 120 G C 0.097 175.037 174.900 0.067 0.000 0.991 120 G CA 0.177 45.300 45.100 0.038 0.000 0.629 120 G HN 1.064 nan 8.290 nan 0.000 0.517 121 R N -0.577 119.995 120.500 0.121 0.000 2.762 121 R HA 0.595 4.938 4.340 0.004 0.000 0.271 121 R C -0.289 176.136 176.300 0.209 0.000 1.038 121 R CA -0.509 55.668 56.100 0.127 0.000 0.906 121 R CB 0.023 30.375 30.300 0.087 0.000 1.259 121 R HN 0.257 nan 8.270 nan 0.000 0.457 122 N N -0.072 118.682 118.700 0.090 0.000 2.424 122 N HA 0.016 4.758 4.740 0.004 0.000 0.257 122 N C 0.435 175.767 175.510 -0.297 0.000 1.250 122 N CA -0.345 52.706 53.050 -0.000 0.000 0.946 122 N CB 1.330 39.823 38.487 0.010 0.000 1.175 122 N HN 0.715 nan 8.380 nan 0.000 0.477 123 C N 0.697 119.623 119.300 -0.624 0.000 2.548 123 C HA 0.148 4.611 4.460 0.004 0.000 0.284 123 C C 1.998 176.814 174.990 -0.291 0.000 1.252 123 C CA 2.119 60.691 59.018 -0.744 0.000 1.725 123 C CB -1.913 25.519 27.740 -0.514 0.000 2.098 123 C HN 0.978 nan 8.230 nan 0.000 0.471 124 G N 0.746 109.444 108.800 -0.169 0.000 2.175 124 G HA2 -0.317 3.646 3.960 0.004 0.000 0.265 124 G HA3 -0.317 3.646 3.960 0.004 0.000 0.265 124 G C 0.419 175.233 174.900 -0.145 0.000 0.979 124 G CA 0.685 45.719 45.100 -0.109 0.000 0.663 124 G HN 0.992 nan 8.290 nan 0.000 0.533 125 R N 0.658 121.037 120.500 -0.203 0.000 2.585 125 R HA 0.288 4.630 4.340 0.004 0.000 0.275 125 R C 0.493 176.573 176.300 -0.367 0.000 1.018 125 R CA 0.244 56.192 56.100 -0.253 0.000 1.072 125 R CB 0.277 30.420 30.300 -0.261 0.000 0.953 125 R HN 0.296 nan 8.270 nan 0.000 0.419 126 K N 4.299 124.541 120.400 -0.263 0.000 2.234 126 K HA 0.138 4.460 4.320 0.004 0.000 0.282 126 K C -0.924 175.519 176.600 -0.261 0.000 1.039 126 K CA -0.466 55.694 56.287 -0.211 0.000 0.928 126 K CB 0.552 33.008 32.500 -0.073 0.000 1.039 126 K HN 0.333 nan 8.250 nan 0.000 0.470 127 F N 3.126 123.089 119.950 0.021 0.000 2.471 127 F HA 0.189 4.718 4.527 0.003 0.000 0.353 127 F C 0.843 176.645 175.800 0.003 0.000 1.113 127 F CA 0.033 58.045 58.000 0.020 0.000 1.262 127 F CB 0.654 39.664 39.000 0.017 0.000 1.146 127 F HN 0.254 nan 8.300 nan 0.000 0.578 128 K N 3.039 123.542 120.400 0.172 0.000 2.123 128 K HA 0.501 4.824 4.320 0.004 0.000 0.248 128 K C -0.325 176.323 176.600 0.080 0.000 0.969 128 K CA -0.976 55.365 56.287 0.089 0.000 0.882 128 K CB 1.683 34.215 32.500 0.052 0.000 1.080 128 K HN 0.471 nan 8.250 nan 0.000 0.441 129 I N 1.837 122.425 120.570 0.031 0.000 2.821 129 I HA -0.196 3.977 4.170 0.004 0.000 0.294 129 I C 1.313 177.436 176.117 0.010 0.000 1.210 129 I CA 1.325 62.626 61.300 0.002 0.000 1.430 129 I CB -0.255 37.727 38.000 -0.030 0.000 1.356 129 I HN 1.100 nan 8.210 nan 0.000 0.563 130 G N 4.441 113.240 108.800 -0.001 0.000 2.234 130 G HA2 -0.211 3.752 3.960 0.004 0.000 0.235 130 G HA3 -0.211 3.752 3.960 0.004 0.000 0.235 130 G C 0.138 175.041 174.900 0.005 0.000 0.997 130 G CA -0.397 44.702 45.100 -0.003 0.000 0.623 130 G HN 0.638 nan 8.290 nan 0.000 0.514 131 E N 2.233 122.457 120.200 0.040 0.000 2.343 131 E HA 0.428 4.780 4.350 0.004 0.000 0.269 131 E C -2.258 174.340 176.600 -0.003 0.000 1.047 131 E CA -1.550 54.897 56.400 0.078 0.000 0.874 131 E CB 1.384 31.210 29.700 0.211 0.000 1.033 131 E HN 0.239 nan 8.360 nan 0.000 0.409 132 P HA 0.188 nan 4.420 nan 0.000 0.284 132 P C -1.162 175.968 177.300 -0.283 0.000 1.253 132 P CA -0.424 62.539 63.100 -0.227 0.000 0.800 132 P CB 0.727 32.233 31.700 -0.324 0.000 0.961 133 L N 3.876 124.792 121.223 -0.511 0.000 2.296 133 L HA 0.408 4.750 4.340 0.004 0.000 0.286 133 L C 0.008 176.621 176.870 -0.428 0.000 1.023 133 L CA -0.593 53.934 54.840 -0.521 0.000 0.812 133 L CB 0.427 42.057 42.059 -0.714 0.000 1.223 133 L HN 0.288 nan 8.230 nan 0.000 0.421 134 Y N 2.535 122.774 120.300 -0.101 0.000 2.313 134 Y HA 0.620 5.172 4.550 0.003 0.000 0.332 134 Y C 0.351 176.273 175.900 0.037 0.000 1.071 134 Y CA -0.428 57.594 58.100 -0.130 0.000 1.169 134 Y CB 1.084 39.364 38.460 -0.300 0.000 1.192 134 Y HN 0.458 nan 8.280 nan 0.000 0.487 135 R N 1.715 122.296 120.500 0.134 0.000 2.711 135 R HA 0.681 5.023 4.340 0.004 0.000 0.284 135 R C -1.533 174.893 176.300 0.210 0.000 0.968 135 R CA -0.830 55.390 56.100 0.199 0.000 0.924 135 R CB 1.988 32.358 30.300 0.118 0.000 1.162 135 R HN 0.696 nan 8.270 nan 0.000 0.465 136 C N 2.534 121.988 119.300 0.256 0.000 2.344 136 C HA 0.258 4.720 4.460 0.004 0.000 0.326 136 C C 1.540 176.666 174.990 0.228 0.000 1.201 136 C CA -0.470 58.682 59.018 0.224 0.000 1.410 136 C CB -0.395 27.417 27.740 0.120 0.000 2.070 136 C HN 1.066 nan 8.230 nan 0.000 0.445 137 H N 2.369 121.521 119.070 0.137 0.000 2.289 137 H HA -0.156 4.403 4.556 0.004 0.000 0.294 137 H C 1.637 176.991 175.328 0.044 0.000 1.095 137 H CA 3.001 59.095 56.048 0.077 0.000 1.256 137 H CB 0.471 30.261 29.762 0.047 0.000 1.359 137 H HN 0.827 nan 8.280 nan 0.000 0.487 138 E N -1.033 119.195 120.200 0.046 0.000 2.110 138 E HA -0.113 4.240 4.350 0.004 0.000 0.193 138 E C 2.460 179.021 176.600 -0.065 0.000 0.988 138 E CA 1.363 57.684 56.400 -0.132 0.000 0.804 138 E CB -0.247 29.130 29.700 -0.538 0.000 0.745 138 E HN 0.462 nan 8.360 nan 0.000 0.458 139 C N -0.238 119.120 119.300 0.097 0.000 2.524 139 C HA 0.294 4.756 4.460 0.004 0.000 0.284 139 C C 1.532 176.775 174.990 0.421 0.000 1.346 139 C CA 0.104 59.313 59.018 0.318 0.000 1.739 139 C CB -0.752 27.290 27.740 0.505 0.000 2.119 139 C HN 0.397 nan 8.230 nan 0.000 0.501 140 G N -0.666 108.329 108.800 0.326 0.000 2.442 140 G HA2 0.274 4.236 3.960 0.004 0.000 0.249 140 G HA3 0.274 4.236 3.960 0.004 0.000 0.249 140 G C 0.725 175.551 174.900 -0.124 0.000 1.263 140 G CA -0.203 44.901 45.100 0.007 0.000 0.846 140 G HN 0.503 nan 8.290 nan 0.000 0.555 141 C N 1.099 120.253 119.300 -0.243 0.000 2.432 141 C HA 0.123 4.586 4.460 0.004 0.000 0.280 141 C C 1.114 176.012 174.990 -0.152 0.000 1.353 141 C CA 1.014 59.931 59.018 -0.168 0.000 1.766 141 C CB -1.168 26.466 27.740 -0.176 0.000 1.924 141 C HN 0.911 nan 8.230 nan 0.000 0.509 142 D N -1.206 119.090 120.400 -0.173 0.000 2.825 142 D HA 0.171 4.813 4.640 0.004 0.000 0.327 142 D C -0.285 175.951 176.300 -0.106 0.000 1.277 142 D CA -0.271 53.655 54.000 -0.124 0.000 0.950 142 D CB -0.165 40.575 40.800 -0.099 0.000 1.438 142 D HN 0.063 nan 8.370 nan 0.000 0.526 143 D N -1.552 118.809 120.400 -0.064 0.000 2.363 143 D HA -0.046 4.596 4.640 0.004 0.000 0.226 143 D C 1.226 177.505 176.300 -0.036 0.000 1.020 143 D CA 0.957 54.938 54.000 -0.032 0.000 0.892 143 D CB -0.613 40.182 40.800 -0.008 0.000 0.900 143 D HN 0.438 nan 8.370 nan 0.000 0.531 144 T N -3.020 111.497 114.554 -0.061 0.000 3.040 144 T HA 0.147 4.500 4.350 0.004 0.000 0.250 144 T C 0.696 175.359 174.700 -0.062 0.000 1.058 144 T CA -0.439 61.631 62.100 -0.049 0.000 0.988 144 T CB -0.775 68.064 68.868 -0.047 0.000 0.993 144 T HN 0.088 nan 8.240 nan 0.000 0.519 145 C N 3.731 122.950 119.300 -0.136 0.000 2.464 145 C HA 0.750 5.213 4.460 0.004 0.000 0.370 145 C C 0.560 175.569 174.990 0.032 0.000 1.267 145 C CA -1.169 57.694 59.018 -0.258 0.000 1.781 145 C CB -1.010 26.310 27.740 -0.701 0.000 2.431 145 C HN 0.582 nan 8.230 nan 0.000 0.556 146 V N 2.937 123.004 119.914 0.254 0.000 3.130 146 V HA 0.831 4.953 4.120 0.004 0.000 0.310 146 V C -0.892 175.577 176.094 0.625 0.000 1.158 146 V CA -0.858 61.698 62.300 0.427 0.000 1.029 146 V CB 1.781 33.744 31.823 0.234 0.000 1.057 146 V HN 0.677 nan 8.190 nan 0.000 0.436 147 L N 1.834 123.404 121.223 0.578 0.000 2.371 147 L HA 0.783 5.125 4.340 0.004 0.000 0.262 147 L C 0.137 177.374 176.870 0.610 0.000 1.006 147 L CA -0.539 54.618 54.840 0.528 0.000 0.818 147 L CB 2.174 44.478 42.059 0.408 0.000 1.354 147 L HN 1.148 nan 8.230 nan 0.000 0.415 148 C N 0.175 119.768 119.300 0.489 0.000 2.347 148 C HA 0.429 4.892 4.460 0.004 0.000 0.366 148 C C 2.046 177.196 174.990 0.268 0.000 1.241 148 C CA -0.772 58.529 59.018 0.471 0.000 2.360 148 C CB 0.400 28.273 27.740 0.222 0.000 2.290 148 C HN 0.933 nan 8.230 nan 0.000 0.587 149 I N -0.923 119.736 120.570 0.150 0.000 2.361 149 I HA -0.182 3.991 4.170 0.004 0.000 0.251 149 I C 2.068 178.111 176.117 -0.124 0.000 1.133 149 I CA 1.675 62.939 61.300 -0.060 0.000 1.413 149 I CB -1.030 36.901 38.000 -0.116 0.000 1.073 149 I HN 0.707 nan 8.210 nan 0.000 0.424 150 H N 0.573 119.719 119.070 0.127 0.000 2.546 150 H HA 0.058 4.616 4.556 0.004 0.000 0.277 150 H C 2.087 177.495 175.328 0.132 0.000 1.004 150 H CA 1.384 57.510 56.048 0.131 0.000 1.231 150 H CB 0.145 29.969 29.762 0.103 0.000 1.382 150 H HN 0.515 nan 8.280 nan 0.000 0.580 151 C N -0.306 119.121 119.300 0.211 0.000 2.628 151 C HA 0.120 4.583 4.460 0.004 0.000 0.393 151 C C 1.208 176.254 174.990 0.094 0.000 1.328 151 C CA -0.759 58.364 59.018 0.176 0.000 2.079 151 C CB -0.639 27.232 27.740 0.219 0.000 2.663 151 C HN 0.327 nan 8.230 nan 0.000 0.557 152 F N 3.816 123.711 119.950 -0.092 0.000 2.571 152 F HA 0.196 4.726 4.527 0.004 0.000 0.390 152 F C 0.211 175.935 175.800 -0.127 0.000 1.043 152 F CA 0.438 58.333 58.000 -0.175 0.000 1.164 152 F CB 0.057 38.722 39.000 -0.558 0.000 1.049 152 F HN 0.195 nan 8.300 nan 0.000 0.552 153 N N 8.397 126.718 118.700 -0.632 0.000 2.444 153 N HA 0.348 5.091 4.740 0.004 0.000 0.262 153 N C -2.157 172.896 175.510 -0.761 0.000 0.974 153 N CA -2.531 50.208 53.050 -0.519 0.000 0.933 153 N CB 1.754 40.040 38.487 -0.336 0.000 1.137 153 N HN 0.229 nan 8.380 nan 0.000 0.498 154 P HA -0.055 nan 4.420 nan 0.000 0.222 154 P C 0.563 177.684 177.300 -0.299 0.000 1.147 154 P CA 1.195 64.109 63.100 -0.310 0.000 0.790 154 P CB 0.408 32.084 31.700 -0.040 0.000 0.780 155 K N -0.559 119.643 120.400 -0.330 0.000 2.217 155 K HA -0.088 4.234 4.320 0.004 0.000 0.202 155 K C 1.267 177.618 176.600 -0.416 0.000 1.051 155 K CA 1.029 57.129 56.287 -0.310 0.000 0.952 155 K CB -0.393 31.940 32.500 -0.279 0.000 0.736 155 K HN 0.156 nan 8.250 nan 0.000 0.453 156 D N 0.146 120.177 120.400 -0.616 0.000 2.269 156 D HA -0.074 4.569 4.640 0.004 0.000 0.208 156 D C 0.791 176.576 176.300 -0.859 0.000 0.963 156 D CA 1.070 54.608 54.000 -0.770 0.000 0.864 156 D CB 0.159 40.301 40.800 -1.096 0.000 0.936 156 D HN 0.346 nan 8.370 nan 0.000 0.505 157 H N -0.480 118.359 119.070 -0.385 0.000 2.549 157 H HA 0.215 4.773 4.556 0.004 0.000 0.253 157 H C 1.744 176.857 175.328 -0.358 0.000 1.170 157 H CA -0.187 55.601 56.048 -0.434 0.000 0.943 157 H CB 0.271 30.013 29.762 -0.034 0.000 1.849 157 H HN -0.114 nan 8.280 nan 0.000 0.603 158 V N 1.384 121.106 119.914 -0.321 0.000 2.250 158 V HA -0.276 3.846 4.120 0.004 0.000 0.250 158 V C 1.239 177.271 176.094 -0.104 0.000 1.060 158 V CA 1.876 64.074 62.300 -0.171 0.000 1.030 158 V CB -0.079 31.644 31.823 -0.166 0.000 0.643 158 V HN 0.505 nan 8.190 nan 0.000 0.445 159 N N -0.959 117.662 118.700 -0.132 0.000 2.458 159 N HA 0.209 4.952 4.740 0.004 0.000 0.274 159 N C -0.144 175.497 175.510 0.219 0.000 1.242 159 N CA 0.039 53.104 53.050 0.026 0.000 0.904 159 N CB 0.103 38.622 38.487 0.054 0.000 1.206 159 N HN 0.667 nan 8.380 nan 0.000 0.510 160 H N -0.890 118.222 119.070 0.069 0.000 2.651 160 H HA 0.308 4.866 4.556 0.004 0.000 0.353 160 H C -0.444 174.908 175.328 0.040 0.000 1.178 160 H CA -0.742 55.391 56.048 0.142 0.000 1.224 160 H CB 1.226 31.139 29.762 0.252 0.000 1.702 160 H HN 0.113 nan 8.280 nan 0.000 0.550 161 H N 0.932 120.159 119.070 0.262 0.000 2.969 161 H HA 0.206 4.764 4.556 0.004 0.000 0.269 161 H C -0.685 174.751 175.328 0.181 0.000 1.223 161 H CA -0.263 55.887 56.048 0.170 0.000 1.400 161 H CB -0.041 29.778 29.762 0.095 0.000 1.500 161 H HN 0.111 nan 8.280 nan 0.000 0.486 162 V N 3.065 123.114 119.914 0.225 0.000 2.435 162 V HA 0.251 4.374 4.120 0.004 0.000 0.290 162 V C 0.038 176.197 176.094 0.107 0.000 1.030 162 V CA -0.716 61.700 62.300 0.194 0.000 0.881 162 V CB 1.720 33.695 31.823 0.253 0.000 0.983 162 V HN 0.825 nan 8.190 nan 0.000 0.445 163 C N 4.470 123.809 119.300 0.064 0.000 2.561 163 C HA 0.865 5.328 4.460 0.004 0.000 0.319 163 C C 0.418 175.327 174.990 -0.136 0.000 1.198 163 C CA -0.107 58.900 59.018 -0.019 0.000 1.665 163 C CB 1.357 29.095 27.740 -0.002 0.000 2.258 163 C HN 1.058 nan 8.230 nan 0.000 0.493 164 T N 1.802 116.218 114.554 -0.230 0.000 2.794 164 T HA 0.544 4.896 4.350 0.004 0.000 0.280 164 T C -0.787 173.741 174.700 -0.286 0.000 0.987 164 T CA -0.304 61.545 62.100 -0.419 0.000 0.993 164 T CB 1.406 69.914 68.868 -0.601 0.000 0.939 164 T HN 0.754 nan 8.240 nan 0.000 0.449 165 D N 1.468 121.686 120.400 -0.305 0.000 2.340 165 D HA 0.501 5.144 4.640 0.004 0.000 0.243 165 D C -0.623 175.525 176.300 -0.253 0.000 0.988 165 D CA -0.911 52.953 54.000 -0.227 0.000 0.959 165 D CB 1.485 42.168 40.800 -0.196 0.000 1.226 165 D HN 0.445 nan 8.370 nan 0.000 0.509 166 I N 1.543 122.005 120.570 -0.180 0.000 2.433 166 I HA 0.143 4.316 4.170 0.004 0.000 0.292 166 I C 0.338 176.378 176.117 -0.128 0.000 1.001 166 I CA -0.745 60.464 61.300 -0.152 0.000 1.119 166 I CB 1.149 39.089 38.000 -0.101 0.000 1.289 166 I HN 0.384 nan 8.210 nan 0.000 0.438 167 C N 7.110 126.335 119.300 -0.125 0.000 2.633 167 C HA 0.412 4.874 4.460 0.004 0.000 0.415 167 C C 1.128 176.090 174.990 -0.048 0.000 1.393 167 C CA 0.239 59.208 59.018 -0.081 0.000 1.700 167 C CB -1.115 26.621 27.740 -0.007 0.000 2.541 167 C HN 0.992 nan 8.230 nan 0.000 0.603 168 T N 1.399 115.925 114.554 -0.046 0.000 2.807 168 T HA 0.338 4.690 4.350 0.004 0.000 0.277 168 T C 0.937 175.551 174.700 -0.142 0.000 1.006 168 T CA -0.137 61.921 62.100 -0.070 0.000 1.006 168 T CB 1.049 69.907 68.868 -0.016 0.000 1.274 168 T HN 0.758 nan 8.240 nan 0.000 0.569 169 E N -0.278 119.731 120.200 -0.318 0.000 2.171 169 E HA -0.151 4.201 4.350 0.004 0.000 0.197 169 E C 0.970 177.273 176.600 -0.494 0.000 0.997 169 E CA 1.608 57.693 56.400 -0.526 0.000 0.810 169 E CB -0.300 28.860 29.700 -0.901 0.000 0.738 169 E HN 0.745 nan 8.360 nan 0.000 0.467 170 F N -0.257 119.690 119.950 -0.005 0.000 2.678 170 F HA 0.193 4.723 4.527 0.004 0.000 0.291 170 F C 0.710 176.503 175.800 -0.013 0.000 1.123 170 F CA -0.126 57.870 58.000 -0.007 0.000 1.395 170 F CB 0.728 39.721 39.000 -0.011 0.000 1.121 170 F HN -0.224 nan 8.300 nan 0.000 0.592 171 T N 1.807 116.424 114.554 0.104 0.000 2.781 171 T HA 0.464 4.816 4.350 0.004 0.000 0.305 171 T C -0.091 174.611 174.700 0.003 0.000 1.001 171 T CA -0.443 61.679 62.100 0.036 0.000 0.950 171 T CB 0.745 69.611 68.868 -0.003 0.000 0.955 171 T HN 0.183 nan 8.240 nan 0.000 0.471 172 S N 2.158 117.873 115.700 0.025 0.000 2.685 172 S HA 1.030 5.502 4.470 0.004 0.000 0.282 172 S C -0.161 174.508 174.600 0.114 0.000 1.159 172 S CA -0.389 57.853 58.200 0.070 0.000 0.833 172 S CB 2.269 65.510 63.200 0.068 0.000 1.151 172 S HN 1.044 nan 8.310 nan 0.000 0.485 173 G N -0.274 108.671 108.800 0.242 0.000 2.345 173 G HA2 0.435 4.398 3.960 0.004 0.000 0.285 173 G HA3 0.435 4.398 3.960 0.004 0.000 0.285 173 G C -1.723 173.400 174.900 0.371 0.000 1.297 173 G CA -0.277 44.988 45.100 0.275 0.000 0.875 173 G HN 1.715 nan 8.290 nan 0.000 0.506 174 I N -2.606 118.135 120.570 0.285 0.000 2.934 174 I HA 0.751 4.924 4.170 0.004 0.000 0.306 174 I C 0.152 176.375 176.117 0.177 0.000 1.110 174 I CA -1.283 60.063 61.300 0.076 0.000 1.019 174 I CB 1.932 39.936 38.000 0.007 0.000 1.227 174 I HN 0.792 nan 8.210 nan 0.000 0.434 175 C N 3.238 122.516 119.300 -0.038 0.000 2.585 175 C HA 0.285 4.748 4.460 0.004 0.000 0.406 175 C C 0.945 176.033 174.990 0.164 0.000 1.312 175 C CA -0.000 59.099 59.018 0.135 0.000 1.924 175 C CB -0.536 27.201 27.740 -0.006 0.000 2.578 175 C HN 0.867 nan 8.230 nan 0.000 0.580 176 D N 3.324 123.918 120.400 0.324 0.000 2.342 176 D HA 0.077 4.720 4.640 0.004 0.000 0.221 176 D C 0.710 177.327 176.300 0.528 0.000 1.101 176 D CA 0.158 54.375 54.000 0.362 0.000 0.837 176 D CB -0.096 40.898 40.800 0.322 0.000 0.938 176 D HN 0.679 nan 8.370 nan 0.000 0.508 177 C N 0.407 119.917 119.300 0.349 0.000 2.648 177 C HA 0.397 4.860 4.460 0.004 0.000 0.419 177 C C 1.915 177.060 174.990 0.259 0.000 1.352 177 C CA 1.203 60.379 59.018 0.263 0.000 1.816 177 C CB -0.970 26.899 27.740 0.216 0.000 2.598 177 C HN 0.731 nan 8.230 nan 0.000 0.598 178 G N 4.686 113.651 108.800 0.274 0.000 2.179 178 G HA2 -0.196 3.766 3.960 0.004 0.000 0.260 178 G HA3 -0.196 3.766 3.960 0.004 0.000 0.260 178 G C -0.241 174.780 174.900 0.201 0.000 0.977 178 G CA 0.532 45.779 45.100 0.245 0.000 0.641 178 G HN 0.948 nan 8.290 nan 0.000 0.533 179 D N 0.990 121.544 120.400 0.257 0.000 2.454 179 D HA 0.379 5.022 4.640 0.004 0.000 0.225 179 D C 1.713 178.156 176.300 0.238 0.000 1.081 179 D CA -0.144 53.969 54.000 0.189 0.000 0.864 179 D CB 0.507 41.390 40.800 0.138 0.000 1.040 179 D HN 0.429 nan 8.370 nan 0.000 0.517 180 E N 2.973 123.277 120.200 0.172 0.000 2.150 180 E HA -0.202 4.151 4.350 0.004 0.000 0.193 180 E C 0.953 177.614 176.600 0.101 0.000 0.985 180 E CA 0.680 57.184 56.400 0.174 0.000 0.814 180 E CB -0.133 29.630 29.700 0.106 0.000 0.752 180 E HN 0.609 nan 8.360 nan 0.000 0.466 181 E N 0.811 121.032 120.200 0.034 0.000 2.284 181 E HA -0.176 4.177 4.350 0.004 0.000 0.200 181 E C 1.699 178.225 176.600 -0.124 0.000 1.008 181 E CA 1.235 57.617 56.400 -0.030 0.000 0.829 181 E CB -0.084 29.594 29.700 -0.036 0.000 0.744 181 E HN 0.420 nan 8.360 nan 0.000 0.491 182 A N -0.535 122.140 122.820 -0.240 0.000 2.267 182 A HA 0.081 4.403 4.320 0.004 0.000 0.213 182 A C -0.280 176.742 177.584 -0.937 0.000 1.192 182 A CA -0.167 51.481 52.037 -0.649 0.000 0.851 182 A CB 0.144 18.646 19.000 -0.831 0.000 0.881 182 A HN 0.169 nan 8.150 nan 0.000 0.494 183 W N -0.929 120.396 121.300 0.042 0.000 2.883 183 W HA 0.457 5.119 4.660 0.004 0.000 0.335 183 W C 0.216 176.757 176.519 0.037 0.000 1.083 183 W CA -0.965 56.412 57.345 0.053 0.000 1.233 183 W CB 0.988 30.494 29.460 0.078 0.000 1.412 183 W HN -0.058 nan 8.180 nan 0.000 0.490 184 N N 0.842 119.695 118.700 0.256 0.000 2.459 184 N HA -0.055 4.687 4.740 0.004 0.000 0.181 184 N C 0.094 175.691 175.510 0.144 0.000 1.046 184 N CA 0.699 53.835 53.050 0.143 0.000 0.904 184 N CB 0.168 38.714 38.487 0.097 0.000 0.964 184 N HN 0.403 nan 8.380 nan 0.000 0.444 185 S N -0.183 115.632 115.700 0.191 0.000 2.588 185 S HA 0.528 5.000 4.470 0.004 0.000 0.275 185 S C -3.029 171.644 174.600 0.120 0.000 1.130 185 S CA -1.415 56.868 58.200 0.138 0.000 0.855 185 S CB 2.370 65.651 63.200 0.134 0.000 1.116 185 S HN -0.131 nan 8.310 nan 0.000 0.472 186 P HA 0.193 nan 4.420 nan 0.000 0.264 186 P C -0.746 176.468 177.300 -0.143 0.000 1.193 186 P CA -0.077 62.988 63.100 -0.058 0.000 0.763 186 P CB 0.265 31.893 31.700 -0.119 0.000 0.810 187 L N 3.787 124.879 121.223 -0.217 0.000 2.387 187 L HA 0.348 4.691 4.340 0.004 0.000 0.266 187 L C 0.410 177.028 176.870 -0.421 0.000 1.059 187 L CA -0.815 53.871 54.840 -0.256 0.000 0.801 187 L CB 0.439 42.282 42.059 -0.361 0.000 1.223 187 L HN 0.452 nan 8.230 nan 0.000 0.456 188 H N -0.523 118.430 119.070 -0.195 0.000 2.866 188 H HA 0.179 4.737 4.556 0.004 0.000 0.287 188 H C -0.477 174.754 175.328 -0.161 0.000 1.106 188 H CA -0.617 55.337 56.048 -0.156 0.000 1.396 188 H CB 1.046 30.714 29.762 -0.156 0.000 1.469 188 H HN 0.563 nan 8.280 nan 0.000 0.500 189 C N 3.150 122.412 119.300 -0.064 0.000 2.465 189 C HA -0.086 4.376 4.460 0.004 0.000 0.402 189 C C 2.215 177.180 174.990 -0.041 0.000 1.448 189 C CA 0.154 59.141 59.018 -0.051 0.000 1.589 189 C CB -0.293 27.386 27.740 -0.101 0.000 2.535 189 C HN 1.009 nan 8.230 nan 0.000 0.600 190 K N 4.530 124.915 120.400 -0.026 0.000 2.160 190 K HA -0.107 4.215 4.320 0.004 0.000 0.206 190 K C 1.963 178.562 176.600 -0.003 0.000 1.047 190 K CA 2.277 58.550 56.287 -0.023 0.000 0.930 190 K CB -0.346 32.155 32.500 0.001 0.000 0.720 190 K HN 0.852 nan 8.250 nan 0.000 0.450 191 A N 0.688 123.517 122.820 0.015 0.000 2.067 191 A HA -0.079 4.244 4.320 0.004 0.000 0.219 191 A C 1.255 178.818 177.584 -0.035 0.000 1.158 191 A CA 1.297 53.339 52.037 0.009 0.000 0.661 191 A CB -0.295 18.726 19.000 0.035 0.000 0.801 191 A HN 0.379 nan 8.150 nan 0.000 0.452 192 E N 0.167 120.334 120.200 -0.055 0.000 2.445 192 E HA -0.010 4.342 4.350 0.004 0.000 0.189 192 E C -0.198 176.379 176.600 -0.039 0.000 1.069 192 E CA 0.014 56.379 56.400 -0.058 0.000 0.871 192 E CB 0.011 29.669 29.700 -0.070 0.000 0.991 192 E HN 0.523 nan 8.360 nan 0.000 0.481 193 E N 2.624 122.803 120.200 -0.036 0.000 2.323 193 E HA -0.034 4.319 4.350 0.004 0.000 0.313 193 E C -0.002 176.578 176.600 -0.034 0.000 1.236 193 E CA -0.010 56.367 56.400 -0.037 0.000 1.333 193 E CB -0.493 29.183 29.700 -0.040 0.000 1.138 193 E HN 0.246 nan 8.360 nan 0.000 0.492 194 Q N 0.000 119.781 119.800 -0.032 0.000 2.315 194 Q HA 0.000 4.342 4.340 0.004 0.000 0.214 194 Q CA 0.000 55.785 55.803 -0.029 0.000 1.022 194 Q CB 0.000 28.721 28.738 -0.029 0.000 1.108 194 Q HN 0.000 nan 8.270 nan 0.000 0.481