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 2hpc_1_A DATA FIRST_RESID 119 DATA SEQUENCE IEVLKRKVIE KVQHIQLLQK NVRAQLVDMK RLEVDIDIKI RSCRGSCSRA DATA SEQUENCE LAREVDLKDY EDQQKQLEQV IAKD 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 119 I HA 0.000 nan 4.170 nan 0.000 0.000 119 I C 0.000 176.117 176.117 0.001 0.000 0.000 119 I CA 0.000 61.300 61.300 0.001 0.000 0.000 119 I CB 0.000 38.001 38.000 0.001 0.000 0.000 120 E N 6.191 126.392 120.200 0.001 0.000 2.283 120 E HA 0.522 4.875 4.350 0.004 0.000 0.278 120 E C -1.149 175.451 176.600 0.001 0.000 1.027 120 E CA -0.666 55.735 56.400 0.000 0.000 0.843 120 E CB 1.357 31.057 29.700 0.000 0.000 1.062 120 E HN 0.535 nan 8.360 nan 0.000 0.401 121 V N 7.226 127.140 119.914 0.000 0.000 2.267 121 V HA 0.092 4.214 4.120 0.004 0.000 0.254 121 V C 0.159 176.253 176.094 -0.000 0.000 1.144 121 V CA -0.322 61.978 62.300 0.000 0.000 0.992 121 V CB -0.820 31.002 31.823 -0.000 0.000 1.199 121 V HN 0.495 nan 8.190 nan 0.000 0.493 122 L N 2.114 123.337 121.223 0.000 0.000 2.369 122 L HA 0.452 4.795 4.340 0.004 0.000 0.279 122 L C 0.930 177.800 176.870 -0.001 0.000 1.108 122 L CA -0.002 54.838 54.840 -0.000 0.000 0.852 122 L CB -0.019 42.041 42.059 0.001 0.000 1.169 122 L HN 0.325 nan 8.230 nan 0.000 0.452 123 K N 2.725 123.123 120.400 -0.003 0.000 2.417 123 K HA 0.091 4.413 4.320 0.004 0.000 0.196 123 K C 1.050 177.645 176.600 -0.009 0.000 1.023 123 K CA -0.099 56.185 56.287 -0.005 0.000 1.122 123 K CB 0.268 32.764 32.500 -0.007 0.000 0.850 123 K HN 0.641 nan 8.250 nan 0.000 0.521 124 R N 1.402 121.898 120.500 -0.007 0.000 2.055 124 R HA 0.017 4.360 4.340 0.004 0.000 0.228 124 R C 1.378 177.672 176.300 -0.009 0.000 1.143 124 R CA 0.981 57.076 56.100 -0.010 0.000 0.945 124 R CB -0.315 29.982 30.300 -0.005 0.000 0.841 124 R HN -0.110 nan 8.270 nan 0.000 0.429 125 K N 1.035 121.436 120.400 0.001 0.000 2.773 125 K HA 0.041 4.363 4.320 0.004 0.000 0.222 125 K C 0.706 177.310 176.600 0.008 0.000 0.985 125 K CA 0.317 56.609 56.287 0.010 0.000 1.126 125 K CB -0.238 32.272 32.500 0.016 0.000 0.919 125 K HN 0.079 nan 8.250 nan 0.000 0.487 126 V N -0.544 119.366 119.914 -0.006 0.000 3.671 126 V HA 0.043 4.165 4.120 0.004 0.000 0.202 126 V C 1.928 178.006 176.094 -0.027 0.000 1.188 126 V CA -0.126 62.170 62.300 -0.008 0.000 1.325 126 V CB -0.254 31.566 31.823 -0.006 0.000 1.470 126 V HN 0.064 nan 8.190 nan 0.000 0.520 127 I N 1.328 121.879 120.570 -0.031 0.000 2.285 127 I HA -0.375 3.797 4.170 0.004 0.000 0.253 127 I C 2.402 178.467 176.117 -0.087 0.000 1.104 127 I CA 2.584 63.856 61.300 -0.046 0.000 1.372 127 I CB -0.211 37.766 38.000 -0.039 0.000 1.057 127 I HN 0.625 nan 8.210 nan 0.000 0.431 128 E N 1.604 121.745 120.200 -0.099 0.000 2.024 128 E HA -0.163 4.189 4.350 0.004 0.000 0.190 128 E C 1.177 177.615 176.600 -0.269 0.000 0.974 128 E CA 0.639 56.921 56.400 -0.196 0.000 0.810 128 E CB 0.065 29.695 29.700 -0.116 0.000 0.775 128 E HN 0.069 nan 8.360 nan 0.000 0.453 129 K N 0.530 120.895 120.400 -0.058 0.000 3.358 129 K HA 0.077 4.400 4.320 0.004 0.000 0.297 129 K C 0.127 176.754 176.600 0.044 0.000 1.064 129 K CA 0.264 56.610 56.287 0.099 0.000 1.144 129 K CB 0.409 32.977 32.500 0.113 0.000 1.289 129 K HN 0.159 nan 8.250 nan 0.000 0.372 130 V N -0.888 119.005 119.914 -0.033 0.000 3.236 130 V HA -0.112 4.011 4.120 0.004 0.000 0.254 130 V C 1.071 177.139 176.094 -0.043 0.000 1.761 130 V CA 0.314 62.607 62.300 -0.013 0.000 1.017 130 V CB 0.200 32.012 31.823 -0.018 0.000 0.911 130 V HN 0.555 nan 8.190 nan 0.000 0.374 131 Q N -1.267 118.450 119.800 -0.138 0.000 2.432 131 Q HA -0.074 4.268 4.340 0.004 0.000 0.205 131 Q C 1.577 177.518 176.000 -0.097 0.000 0.945 131 Q CA 1.293 57.016 55.803 -0.134 0.000 0.924 131 Q CB -0.228 28.396 28.738 -0.189 0.000 1.016 131 Q HN 0.687 nan 8.270 nan 0.000 0.503 132 H N 1.385 120.455 119.070 0.001 0.000 2.333 132 H HA 0.060 4.618 4.556 0.004 0.000 0.302 132 H C 2.162 177.491 175.328 0.001 0.000 1.075 132 H CA 1.084 57.133 56.048 0.001 0.000 1.348 132 H CB -0.073 29.689 29.762 0.000 0.000 1.393 132 H HN 0.224 nan 8.280 nan 0.000 0.509 133 I N 1.308 121.956 120.570 0.130 0.000 2.143 133 I HA -0.387 3.785 4.170 0.004 0.000 0.245 133 I C 2.379 178.526 176.117 0.049 0.000 1.068 133 I CA 1.577 62.918 61.300 0.069 0.000 1.326 133 I CB -0.325 37.700 38.000 0.042 0.000 1.028 133 I HN 0.336 nan 8.210 nan 0.000 0.412 134 Q N -0.125 119.697 119.800 0.037 0.000 2.234 134 Q HA -0.214 4.129 4.340 0.004 0.000 0.206 134 Q C 2.233 178.253 176.000 0.032 0.000 0.980 134 Q CA 1.124 56.941 55.803 0.024 0.000 0.869 134 Q CB -0.101 28.641 28.738 0.008 0.000 0.912 134 Q HN 0.525 nan 8.270 nan 0.000 0.436 135 L N 0.596 121.851 121.223 0.054 0.000 1.982 135 L HA -0.031 4.312 4.340 0.004 0.000 0.206 135 L C 1.064 177.959 176.870 0.042 0.000 1.078 135 L CA 1.315 56.189 54.840 0.057 0.000 0.749 135 L CB -0.530 41.587 42.059 0.097 0.000 0.894 135 L HN 0.239 nan 8.230 nan 0.000 0.436 136 L N 1.067 122.317 121.223 0.045 0.000 2.511 136 L HA 0.011 4.353 4.340 0.004 0.000 0.239 136 L C 1.015 177.900 176.870 0.024 0.000 1.400 136 L CA 0.292 55.148 54.840 0.027 0.000 1.226 136 L CB -0.159 41.911 42.059 0.018 0.000 1.475 136 L HN 0.563 nan 8.230 nan 0.000 0.428 137 Q N -0.113 119.701 119.800 0.023 0.000 2.038 137 Q HA -0.009 4.333 4.340 0.004 0.000 0.202 137 Q C 1.688 177.698 176.000 0.017 0.000 0.690 137 Q CA -0.063 55.751 55.803 0.018 0.000 0.834 137 Q CB 0.470 29.220 28.738 0.019 0.000 1.250 137 Q HN 0.444 nan 8.270 nan 0.000 0.430 138 K N 0.131 120.542 120.400 0.019 0.000 2.168 138 K HA 0.043 4.366 4.320 0.004 0.000 0.201 138 K C 1.448 178.058 176.600 0.018 0.000 1.049 138 K CA 0.886 57.183 56.287 0.017 0.000 0.974 138 K CB 0.191 32.701 32.500 0.017 0.000 0.792 138 K HN 0.035 nan 8.250 nan 0.000 0.463 139 N N 1.193 119.904 118.700 0.019 0.000 2.025 139 N HA -0.180 4.562 4.740 0.004 0.000 0.194 139 N C 1.948 177.468 175.510 0.017 0.000 1.044 139 N CA 1.987 55.047 53.050 0.017 0.000 0.851 139 N CB -0.485 38.012 38.487 0.016 0.000 1.036 139 N HN 0.245 nan 8.380 nan 0.000 0.422 140 V N -0.340 119.584 119.914 0.016 0.000 2.343 140 V HA -0.124 3.999 4.120 0.004 0.000 0.247 140 V C 2.343 178.450 176.094 0.022 0.000 1.051 140 V CA 1.711 64.021 62.300 0.017 0.000 1.036 140 V CB -0.728 31.102 31.823 0.012 0.000 0.654 140 V HN 0.169 nan 8.190 nan 0.000 0.451 141 R N 0.734 121.247 120.500 0.021 0.000 2.154 141 R HA -0.193 4.150 4.340 0.004 0.000 0.248 141 R C 2.252 178.570 176.300 0.030 0.000 1.155 141 R CA 1.847 57.961 56.100 0.025 0.000 0.979 141 R CB -0.592 29.720 30.300 0.020 0.000 0.869 141 R HN 0.694 nan 8.270 nan 0.000 0.452 142 A N -0.253 122.583 122.820 0.026 0.000 1.930 142 A HA -0.161 4.161 4.320 0.004 0.000 0.215 142 A C 1.966 179.571 177.584 0.035 0.000 1.176 142 A CA 1.084 53.137 52.037 0.027 0.000 0.632 142 A CB -0.386 18.626 19.000 0.020 0.000 0.819 142 A HN 0.352 nan 8.150 nan 0.000 0.445 143 Q N 0.159 119.980 119.800 0.035 0.000 1.985 143 Q HA -0.174 4.169 4.340 0.004 0.000 0.207 143 Q C 1.929 177.973 176.000 0.073 0.000 0.996 143 Q CA 2.125 57.954 55.803 0.044 0.000 0.851 143 Q CB -0.582 28.175 28.738 0.032 0.000 0.921 143 Q HN 0.674 nan 8.270 nan 0.000 0.418 144 L N -0.716 120.550 121.223 0.072 0.000 2.642 144 L HA -0.019 4.323 4.340 0.004 0.000 0.236 144 L C 0.490 177.455 176.870 0.159 0.000 1.169 144 L CA 0.570 55.479 54.840 0.115 0.000 0.851 144 L CB 0.180 42.276 42.059 0.062 0.000 0.968 144 L HN 0.153 nan 8.230 nan 0.000 0.453 145 V N -1.096 118.877 119.914 0.099 0.000 3.548 145 V HA 0.039 4.162 4.120 0.004 0.000 0.279 145 V C 1.572 177.687 176.094 0.036 0.000 1.446 145 V CA 0.703 63.042 62.300 0.066 0.000 1.023 145 V CB 0.682 32.529 31.823 0.041 0.000 0.820 145 V HN 0.402 nan 8.190 nan 0.000 0.438 146 D N 0.480 120.908 120.400 0.046 0.000 2.249 146 D HA -0.067 4.576 4.640 0.004 0.000 0.205 146 D C 1.764 178.076 176.300 0.020 0.000 0.962 146 D CA 1.100 55.115 54.000 0.025 0.000 0.860 146 D CB 0.194 41.012 40.800 0.030 0.000 0.955 146 D HN 0.249 nan 8.370 nan 0.000 0.505 147 M N -0.213 119.427 119.600 0.067 0.000 2.371 147 M HA 0.163 4.646 4.480 0.004 0.000 0.246 147 M C 1.597 177.782 176.300 -0.192 0.000 1.103 147 M CA 0.221 55.561 55.300 0.067 0.000 1.010 147 M CB -0.038 32.722 32.600 0.267 0.000 1.457 147 M HN -0.012 nan 8.290 nan 0.000 0.486 148 K N 0.557 120.853 120.400 -0.173 0.000 2.404 148 K HA 0.105 4.428 4.320 0.004 0.000 0.194 148 K C 1.600 178.043 176.600 -0.262 0.000 1.023 148 K CA 0.321 56.367 56.287 -0.402 0.000 1.094 148 K CB 0.622 33.071 32.500 -0.085 0.000 0.841 148 K HN 0.227 nan 8.250 nan 0.000 0.523 149 R N -0.682 119.721 120.500 -0.162 0.000 2.320 149 R HA 0.091 4.433 4.340 0.004 0.000 0.193 149 R C 1.792 178.033 176.300 -0.098 0.000 0.885 149 R CA -0.081 55.954 56.100 -0.108 0.000 1.085 149 R CB -0.104 30.161 30.300 -0.058 0.000 1.253 149 R HN 0.019 nan 8.270 nan 0.000 0.636 150 L N 2.372 123.547 121.223 -0.080 0.000 2.127 150 L HA -0.146 4.196 4.340 0.004 0.000 0.211 150 L C 1.976 178.799 176.870 -0.078 0.000 1.089 150 L CA 1.972 56.779 54.840 -0.054 0.000 0.757 150 L CB -0.581 41.465 42.059 -0.022 0.000 0.899 150 L HN 0.108 nan 8.230 nan 0.000 0.434 151 E N -0.346 119.762 120.200 -0.153 0.000 1.997 151 E HA -0.188 4.165 4.350 0.004 0.000 0.201 151 E C 2.031 178.553 176.600 -0.129 0.000 1.011 151 E CA 2.516 58.806 56.400 -0.183 0.000 0.847 151 E CB -0.857 28.587 29.700 -0.426 0.000 0.787 151 E HN 0.181 nan 8.360 nan 0.000 0.472 152 V N 1.210 121.032 119.914 -0.153 0.000 2.311 152 V HA -0.347 3.776 4.120 0.004 0.000 0.256 152 V C 2.346 178.401 176.094 -0.065 0.000 1.077 152 V CA 2.506 64.746 62.300 -0.100 0.000 1.067 152 V CB -1.041 30.723 31.823 -0.098 0.000 0.659 152 V HN 0.519 nan 8.190 nan 0.000 0.451 153 D N -0.731 119.632 120.400 -0.061 0.000 2.149 153 D HA -0.138 4.505 4.640 0.004 0.000 0.201 153 D C 1.874 178.155 176.300 -0.033 0.000 0.972 153 D CA 0.954 54.930 54.000 -0.040 0.000 0.835 153 D CB -0.086 40.693 40.800 -0.035 0.000 0.966 153 D HN 0.325 nan 8.370 nan 0.000 0.476 154 I N 0.863 121.411 120.570 -0.036 0.000 2.202 154 I HA -0.152 4.021 4.170 0.004 0.000 0.242 154 I C 1.760 177.864 176.117 -0.022 0.000 1.091 154 I CA 1.610 62.895 61.300 -0.024 0.000 1.368 154 I CB -0.524 37.464 38.000 -0.020 0.000 1.058 154 I HN 0.163 nan 8.210 nan 0.000 0.410 155 D N 0.066 120.449 120.400 -0.029 0.000 2.117 155 D HA -0.254 4.389 4.640 0.004 0.000 0.197 155 D C 2.224 178.513 176.300 -0.019 0.000 0.987 155 D CA 1.665 55.652 54.000 -0.023 0.000 0.829 155 D CB -0.448 40.334 40.800 -0.030 0.000 0.961 155 D HN 0.471 nan 8.370 nan 0.000 0.460 156 I N -0.607 119.949 120.570 -0.023 0.000 2.353 156 I HA -0.118 4.054 4.170 0.004 0.000 0.248 156 I C 1.743 177.852 176.117 -0.014 0.000 1.119 156 I CA 0.692 61.981 61.300 -0.018 0.000 1.417 156 I CB -0.013 37.974 38.000 -0.021 0.000 1.078 156 I HN -0.035 nan 8.210 nan 0.000 0.421 157 K N 0.249 120.640 120.400 -0.015 0.000 2.439 157 K HA -0.082 4.241 4.320 0.004 0.000 0.197 157 K C 1.797 178.392 176.600 -0.008 0.000 1.041 157 K CA 0.736 57.017 56.287 -0.011 0.000 0.970 157 K CB 0.091 32.584 32.500 -0.011 0.000 0.773 157 K HN 0.293 nan 8.250 nan 0.000 0.479 158 I N 0.808 121.373 120.570 -0.009 0.000 2.400 158 I HA -0.120 4.052 4.170 0.004 0.000 0.248 158 I C 2.178 178.292 176.117 -0.005 0.000 1.109 158 I CA 1.020 62.316 61.300 -0.006 0.000 1.425 158 I CB -0.077 37.920 38.000 -0.005 0.000 1.094 158 I HN -0.112 nan 8.210 nan 0.000 0.425 159 R N -0.155 120.342 120.500 -0.006 0.000 2.200 159 R HA -0.067 4.275 4.340 0.004 0.000 0.234 159 R C 2.002 178.299 176.300 -0.005 0.000 1.127 159 R CA 0.979 57.076 56.100 -0.005 0.000 0.989 159 R CB -0.559 29.737 30.300 -0.006 0.000 0.869 159 R HN 0.219 nan 8.270 nan 0.000 0.459 160 S N -1.275 114.422 115.700 -0.006 0.000 2.981 160 S HA -0.031 4.442 4.470 0.004 0.000 0.235 160 S C 0.420 175.018 174.600 -0.004 0.000 0.983 160 S CA 0.334 58.531 58.200 -0.005 0.000 1.051 160 S CB -0.377 62.819 63.200 -0.006 0.000 0.814 160 S HN 0.495 nan 8.310 nan 0.000 0.518 161 C N -1.061 118.237 119.300 -0.003 0.000 4.049 161 C HA 0.357 4.820 4.460 0.004 0.000 0.493 161 C C 1.409 176.398 174.990 -0.002 0.000 1.535 161 C CA -0.661 58.356 59.018 -0.002 0.000 2.218 161 C CB -0.604 27.134 27.740 -0.002 0.000 3.323 161 C HN 0.498 nan 8.230 nan 0.000 0.654 162 R N 1.634 122.133 120.500 -0.002 0.000 4.219 162 R HA 0.155 4.498 4.340 0.004 0.000 0.203 162 R C 0.990 177.289 176.300 -0.002 0.000 2.173 162 R CA 0.840 56.939 56.100 -0.002 0.000 1.776 162 R CB -0.828 29.471 30.300 -0.002 0.000 1.150 162 R HN 0.717 nan 8.270 nan 0.000 0.637 163 G N -1.816 106.983 108.800 -0.002 0.000 4.449 163 G HA2 -0.107 3.856 3.960 0.004 0.000 0.195 163 G HA3 -0.107 3.856 3.960 0.004 0.000 0.195 163 G C 0.355 175.254 174.900 -0.001 0.000 0.806 163 G CA 0.194 45.293 45.100 -0.002 0.000 0.774 163 G HN 0.353 nan 8.290 nan 0.000 0.508 164 S N -1.486 114.214 115.700 -0.001 0.000 2.728 164 S HA 0.429 4.901 4.470 0.004 0.000 0.257 164 S C 0.404 175.003 174.600 -0.001 0.000 1.060 164 S CA -0.032 58.167 58.200 -0.001 0.000 1.126 164 S CB 0.465 63.664 63.200 -0.002 0.000 1.099 164 S HN 0.306 nan 8.310 nan 0.000 0.617 165 C N 1.800 121.099 119.300 -0.001 0.000 2.971 165 C HA 0.827 5.289 4.460 0.004 0.000 0.310 165 C C 1.792 176.781 174.990 -0.001 0.000 1.285 165 C CA -0.145 58.873 59.018 -0.001 0.000 1.593 165 C CB 1.699 29.439 27.740 -0.001 0.000 2.076 165 C HN 0.575 nan 8.230 nan 0.000 0.472 166 S N 2.332 118.032 115.700 -0.000 0.000 2.288 166 S HA -0.014 4.458 4.470 0.004 0.000 0.174 166 S C 0.668 175.268 174.600 -0.000 0.000 1.328 166 S CA 0.491 58.691 58.200 -0.000 0.000 2.112 166 S CB -0.507 62.693 63.200 0.000 0.000 0.609 166 S HN 0.885 nan 8.310 nan 0.000 0.358 167 R N 1.894 122.394 120.500 0.000 0.000 2.726 167 R HA 0.698 5.041 4.340 0.004 0.000 0.272 167 R C -0.536 175.764 176.300 0.000 0.000 1.097 167 R CA 0.102 56.202 56.100 0.000 0.000 1.198 167 R CB -0.080 30.221 30.300 0.001 0.000 1.114 167 R HN 0.774 nan 8.270 nan 0.000 0.550 168 A N 1.603 124.423 122.820 0.000 0.000 2.572 168 A HA 0.500 4.822 4.320 0.004 0.000 0.295 168 A C -1.606 175.979 177.584 0.001 0.000 1.072 168 A CA -0.972 51.065 52.037 0.000 0.000 0.691 168 A CB 1.663 20.663 19.000 -0.000 0.000 1.291 168 A HN 0.618 nan 8.150 nan 0.000 0.404 169 L N 1.400 122.624 121.223 0.002 0.000 2.357 169 L HA 0.721 5.063 4.340 0.004 0.000 0.273 169 L C 0.472 177.344 176.870 0.002 0.000 1.080 169 L CA -0.132 54.709 54.840 0.002 0.000 0.803 169 L CB 1.502 43.563 42.059 0.004 0.000 1.174 169 L HN 0.965 nan 8.230 nan 0.000 0.443 170 A N 5.200 128.022 122.820 0.003 0.000 3.000 170 A HA 0.483 4.805 4.320 0.004 0.000 0.315 170 A C 0.105 177.692 177.584 0.005 0.000 1.434 170 A CA -0.709 51.330 52.037 0.003 0.000 1.108 170 A CB -0.369 18.633 19.000 0.003 0.000 1.171 170 A HN 0.757 nan 8.150 nan 0.000 0.524 171 R N 0.540 121.043 120.500 0.005 0.000 2.603 171 R HA 0.898 5.240 4.340 0.004 0.000 0.231 171 R C 0.062 176.368 176.300 0.009 0.000 1.263 171 R CA -0.624 55.481 56.100 0.009 0.000 1.102 171 R CB 0.157 30.463 30.300 0.010 0.000 1.527 171 R HN 0.434 nan 8.270 nan 0.000 0.554 172 E N -2.060 118.148 120.200 0.014 0.000 2.475 172 E HA 0.502 4.854 4.350 0.004 0.000 0.221 172 E C -0.400 176.213 176.600 0.023 0.000 0.793 172 E CA -0.397 56.013 56.400 0.016 0.000 0.922 172 E CB 1.752 31.464 29.700 0.020 0.000 1.778 172 E HN 0.355 nan 8.360 nan 0.000 0.392 173 V N -2.998 116.936 119.914 0.032 0.000 3.184 173 V HA 0.310 4.432 4.120 0.004 0.000 0.214 173 V C -0.759 175.393 176.094 0.096 0.000 1.570 173 V CA 0.355 62.685 62.300 0.050 0.000 1.160 173 V CB 0.163 31.988 31.823 0.003 0.000 1.098 173 V HN 0.740 nan 8.190 nan 0.000 0.483 174 D N 0.453 120.894 120.400 0.068 0.000 6.013 174 D HA -0.137 4.506 4.640 0.004 0.000 0.242 174 D C -0.128 176.245 176.300 0.122 0.000 1.609 174 D CA 1.160 55.208 54.000 0.080 0.000 1.473 174 D CB -0.740 40.107 40.800 0.078 0.000 0.711 174 D HN 0.600 nan 8.370 nan 0.000 0.388 175 L N 2.833 124.106 121.223 0.083 0.000 2.910 175 L HA 0.248 4.591 4.340 0.004 0.000 0.252 175 L C 1.829 178.746 176.870 0.079 0.000 1.195 175 L CA -0.409 54.487 54.840 0.093 0.000 1.003 175 L CB 0.108 42.190 42.059 0.039 0.000 1.328 175 L HN 0.216 nan 8.230 nan 0.000 0.540 176 K N 0.085 120.525 120.400 0.067 0.000 2.354 176 K HA 0.010 4.333 4.320 0.004 0.000 0.194 176 K C 1.163 177.788 176.600 0.042 0.000 1.038 176 K CA 0.813 57.127 56.287 0.044 0.000 1.052 176 K CB 0.487 33.005 32.500 0.031 0.000 0.861 176 K HN 0.182 nan 8.250 nan 0.000 0.535 177 D N -1.692 118.743 120.400 0.058 0.000 2.856 177 D HA -0.020 4.623 4.640 0.004 0.000 0.283 177 D C 1.342 177.654 176.300 0.019 0.000 1.051 177 D CA 0.243 54.257 54.000 0.023 0.000 0.965 177 D CB -0.128 40.676 40.800 0.007 0.000 1.201 177 D HN 0.083 nan 8.370 nan 0.000 0.474 178 Y N 1.139 121.440 120.300 0.001 0.000 2.181 178 Y HA 0.045 4.596 4.550 0.000 0.000 0.288 178 Y C 1.129 177.030 175.900 0.001 0.000 1.146 178 Y CA 1.447 59.547 58.100 0.001 0.000 1.164 178 Y CB 0.125 38.585 38.460 0.001 0.000 0.982 178 Y HN 0.033 nan 8.280 nan 0.000 0.515 179 E N -0.299 120.008 120.200 0.179 0.000 2.354 179 E HA 0.025 4.377 4.350 0.004 0.000 0.252 179 E C 0.052 176.687 176.600 0.058 0.000 1.330 179 E CA -0.017 56.445 56.400 0.102 0.000 1.658 179 E CB -0.029 29.718 29.700 0.078 0.000 1.460 179 E HN 0.307 nan 8.360 nan 0.000 0.435 180 D N -0.618 119.807 120.400 0.041 0.000 2.259 180 D HA -0.018 4.624 4.640 0.004 0.000 0.301 180 D C 1.265 177.565 176.300 -0.001 0.000 1.149 180 D CA 0.375 54.384 54.000 0.015 0.000 1.012 180 D CB 0.214 41.019 40.800 0.007 0.000 1.797 180 D HN 0.095 nan 8.370 nan 0.000 0.513 181 Q N 0.461 120.249 119.800 -0.020 0.000 2.181 181 Q HA -0.146 4.197 4.340 0.004 0.000 0.205 181 Q C 1.951 177.945 176.000 -0.010 0.000 0.980 181 Q CA 1.338 57.120 55.803 -0.035 0.000 0.862 181 Q CB 0.039 28.727 28.738 -0.084 0.000 0.905 181 Q HN 0.450 nan 8.270 nan 0.000 0.429 182 Q N 0.274 120.081 119.800 0.011 0.000 2.124 182 Q HA -0.144 4.198 4.340 0.004 0.000 0.202 182 Q C 2.034 178.042 176.000 0.015 0.000 0.977 182 Q CA 0.658 56.474 55.803 0.022 0.000 0.850 182 Q CB -0.074 28.688 28.738 0.041 0.000 0.901 182 Q HN 0.084 nan 8.270 nan 0.000 0.429 183 K N 1.402 121.809 120.400 0.012 0.000 2.063 183 K HA -0.221 4.102 4.320 0.004 0.000 0.208 183 K C 2.036 178.639 176.600 0.005 0.000 1.048 183 K CA 2.075 58.368 56.287 0.009 0.000 0.928 183 K CB 0.080 32.585 32.500 0.008 0.000 0.713 183 K HN 0.367 nan 8.250 nan 0.000 0.442 184 Q N 0.092 119.893 119.800 0.001 0.000 2.049 184 Q HA -0.053 4.289 4.340 0.004 0.000 0.198 184 Q C 1.684 177.684 176.000 0.001 0.000 0.971 184 Q CA 0.919 56.721 55.803 -0.001 0.000 0.833 184 Q CB -0.714 28.020 28.738 -0.006 0.000 0.896 184 Q HN 0.078 nan 8.270 nan 0.000 0.434 185 L N 0.711 121.934 121.223 0.001 0.000 2.834 185 L HA 0.007 4.349 4.340 0.004 0.000 0.252 185 L C -0.032 176.842 176.870 0.007 0.000 1.152 185 L CA 1.290 56.132 54.840 0.004 0.000 0.898 185 L CB -0.421 41.640 42.059 0.004 0.000 1.078 185 L HN 0.407 nan 8.230 nan 0.000 0.439 186 E N -1.456 118.748 120.200 0.006 0.000 3.029 186 E HA 0.141 4.493 4.350 0.004 0.000 0.196 186 E C 0.831 177.434 176.600 0.006 0.000 0.973 186 E CA 0.088 56.493 56.400 0.007 0.000 1.242 186 E CB 0.524 30.230 29.700 0.009 0.000 1.056 186 E HN 0.431 nan 8.360 nan 0.000 0.469 187 Q N -1.070 118.732 119.800 0.004 0.000 2.527 187 Q HA 0.124 4.466 4.340 0.004 0.000 0.252 187 Q C 0.833 176.835 176.000 0.003 0.000 0.827 187 Q CA 0.637 56.442 55.803 0.003 0.000 0.979 187 Q CB 0.899 29.638 28.738 0.002 0.000 1.248 187 Q HN 0.191 nan 8.270 nan 0.000 0.578 188 V N 0.925 120.841 119.914 0.003 0.000 2.428 188 V HA 0.147 4.270 4.120 0.004 0.000 0.297 188 V C -0.148 175.948 176.094 0.004 0.000 1.731 188 V CA 0.440 62.742 62.300 0.003 0.000 1.687 188 V CB -1.394 30.431 31.823 0.003 0.000 1.394 188 V HN 0.052 nan 8.190 nan 0.000 0.474 189 I N 2.108 122.680 120.570 0.004 0.000 2.478 189 I HA 0.857 5.030 4.170 0.004 0.000 0.287 189 I C 0.078 176.196 176.117 0.002 0.000 1.042 189 I CA -0.142 61.160 61.300 0.004 0.000 1.067 189 I CB 1.776 39.779 38.000 0.004 0.000 1.233 189 I HN 0.614 nan 8.210 nan 0.000 0.431 190 A N 5.455 128.275 122.820 0.001 0.000 2.111 190 A HA 0.289 4.611 4.320 0.004 0.000 0.597 190 A C -0.799 176.784 177.584 -0.001 0.000 0.142 190 A CA -0.782 51.255 52.037 -0.000 0.000 0.240 190 A CB -1.263 17.737 19.000 -0.000 0.000 3.430 190 A HN 0.529 nan 8.150 nan 0.000 0.505 191 K N 1.591 121.989 120.400 -0.003 0.000 3.306 191 K HA 0.581 4.904 4.320 0.004 0.000 0.169 191 K C -1.011 175.584 176.600 -0.007 0.000 1.110 191 K CA -0.262 56.022 56.287 -0.004 0.000 0.783 191 K CB 0.996 33.495 32.500 -0.003 0.000 0.958 191 K HN 0.578 nan 8.250 nan 0.000 0.581 192 D N 0.000 120.396 120.400 -0.007 0.000 0.000 192 D HA 0.000 4.643 4.640 0.004 0.000 0.000 192 D CA 0.000 53.994 54.000 -0.009 0.000 0.000 192 D CB 0.000 40.793 40.800 -0.012 0.000 0.000 192 D HN 0.000 nan 8.370 nan 0.000 0.000