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 3haf_1_A DATA FIRST_RESID 120 DATA SEQUENCE AVVGGLGGYV LGSAMSRPII HFGSDYEDRY YRENMHRYPN QVYYRPMDEY DATA SEQUENCE SNQNNFVHDC VNITIKQHTV TTTTKGENFT ETDVKMMERV VEQMCITQYE DATA SEQUENCE RESQAY 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 120 A HA 0.000 nan 4.320 nan 0.000 0.244 120 A C 0.000 177.563 177.584 -0.035 0.000 1.274 120 A CA 0.000 52.021 52.037 -0.026 0.000 0.836 120 A CB 0.000 18.982 19.000 -0.029 0.000 0.831 121 V N 1.567 121.455 119.914 -0.043 0.000 2.370 121 V HA 0.406 4.527 4.120 0.001 0.000 0.279 121 V C 0.937 176.978 176.094 -0.089 0.000 1.029 121 V CA -0.659 61.598 62.300 -0.071 0.000 0.870 121 V CB 1.452 33.241 31.823 -0.058 0.000 0.984 121 V HN 0.649 nan 8.190 nan 0.000 0.451 122 V N 4.783 124.619 119.914 -0.130 0.000 2.999 122 V HA 0.354 4.475 4.120 0.001 0.000 0.307 122 V C 1.291 177.314 176.094 -0.118 0.000 1.084 122 V CA 0.610 62.834 62.300 -0.126 0.000 1.155 122 V CB 1.372 33.097 31.823 -0.163 0.000 0.975 122 V HN 1.057 nan 8.190 nan 0.000 0.490 123 G N 3.311 112.060 108.800 -0.085 0.000 2.484 123 G HA2 0.424 4.384 3.960 0.001 0.000 0.235 123 G HA3 0.424 4.384 3.960 0.001 0.000 0.235 123 G C 0.874 175.736 174.900 -0.064 0.000 1.282 123 G CA 0.211 45.275 45.100 -0.061 0.000 0.857 123 G HN 2.156 nan 8.290 nan 0.000 0.571 124 G N 0.134 108.917 108.800 -0.029 0.000 2.314 124 G HA2 -0.153 3.808 3.960 0.001 0.000 0.292 124 G HA3 -0.153 3.808 3.960 0.001 0.000 0.292 124 G C 0.775 175.697 174.900 0.036 0.000 1.059 124 G CA 0.488 45.596 45.100 0.013 0.000 0.982 124 G HN 1.069 nan 8.290 nan 0.000 0.505 125 L N 0.596 121.815 121.223 -0.008 0.000 2.477 125 L HA 0.448 4.788 4.340 0.001 0.000 0.220 125 L C 2.071 179.034 176.870 0.156 0.000 1.106 125 L CA 1.226 56.053 54.840 -0.022 0.000 0.851 125 L CB -0.414 41.546 42.059 -0.165 0.000 0.994 125 L HN 0.530 nan 8.230 nan 0.000 0.462 126 G N -0.510 108.348 108.800 0.096 0.000 2.224 126 G HA2 0.299 4.259 3.960 0.001 0.000 0.239 126 G HA3 0.299 4.259 3.960 0.001 0.000 0.239 126 G C 1.092 176.033 174.900 0.068 0.000 1.240 126 G CA 0.279 45.423 45.100 0.072 0.000 0.896 126 G HN 0.858 nan 8.290 nan 0.000 0.496 127 G N 1.117 109.924 108.800 0.011 0.000 2.176 127 G HA2 -0.275 3.685 3.960 0.001 0.000 0.253 127 G HA3 -0.275 3.685 3.960 0.001 0.000 0.253 127 G C 0.272 175.046 174.900 -0.211 0.000 0.979 127 G CA 0.602 45.645 45.100 -0.094 0.000 0.641 127 G HN 0.799 nan 8.290 nan 0.000 0.530 128 Y N -0.034 120.243 120.300 -0.037 0.000 2.310 128 Y HA 0.551 5.101 4.550 0.001 0.000 0.326 128 Y C 0.731 176.603 175.900 -0.047 0.000 1.151 128 Y CA -0.647 57.428 58.100 -0.042 0.000 1.195 128 Y CB 1.806 40.258 38.460 -0.014 0.000 1.210 128 Y HN 0.101 nan 8.280 nan 0.000 0.483 129 V N 4.551 124.404 119.914 -0.102 0.000 2.715 129 V HA 0.303 4.424 4.120 0.001 0.000 0.310 129 V C -0.801 175.131 176.094 -0.271 0.000 1.054 129 V CA -1.069 61.090 62.300 -0.235 0.000 0.928 129 V CB 1.945 33.462 31.823 -0.509 0.000 1.007 129 V HN 0.468 nan 8.190 nan 0.000 0.437 130 L N 3.813 124.928 121.223 -0.180 0.000 2.260 130 L HA 0.729 5.070 4.340 0.001 0.000 0.289 130 L C 0.750 177.570 176.870 -0.084 0.000 1.057 130 L CA 0.593 55.230 54.840 -0.338 0.000 0.811 130 L CB 0.572 42.395 42.059 -0.393 0.000 1.184 130 L HN 0.800 nan 8.230 nan 0.000 0.429 131 G N 3.169 112.030 108.800 0.102 0.000 2.611 131 G HA2 0.337 4.298 3.960 0.001 0.000 0.273 131 G HA3 0.337 4.298 3.960 0.001 0.000 0.273 131 G C -0.456 174.485 174.900 0.068 0.000 1.305 131 G CA -0.545 44.696 45.100 0.236 0.000 1.010 131 G HN 0.683 nan 8.290 nan 0.000 0.509 132 S N -0.665 115.077 115.700 0.069 0.000 2.610 132 S HA 0.559 5.029 4.470 0.001 0.000 0.273 132 S C 0.764 175.376 174.600 0.020 0.000 1.274 132 S CA -0.134 58.085 58.200 0.032 0.000 1.023 132 S CB 1.434 64.654 63.200 0.034 0.000 0.962 132 S HN 0.999 nan 8.310 nan 0.000 0.523 133 A N 2.791 125.618 122.820 0.012 0.000 2.520 133 A HA 0.450 4.771 4.320 0.001 0.000 0.235 133 A C 0.206 177.800 177.584 0.015 0.000 1.065 133 A CA 0.009 52.053 52.037 0.012 0.000 0.764 133 A CB -0.329 18.678 19.000 0.012 0.000 1.002 133 A HN 0.874 nan 8.150 nan 0.000 0.502 134 M N -0.069 119.542 119.600 0.018 0.000 2.745 134 M HA 0.638 5.119 4.480 0.001 0.000 0.290 134 M C -0.575 175.742 176.300 0.027 0.000 1.262 134 M CA -0.675 54.637 55.300 0.020 0.000 0.795 134 M CB 1.614 34.225 32.600 0.019 0.000 1.758 134 M HN 0.366 nan 8.290 nan 0.000 0.461 135 S N 1.066 116.783 115.700 0.029 0.000 2.499 135 S HA 0.364 4.835 4.470 0.001 0.000 0.275 135 S C -0.266 174.369 174.600 0.058 0.000 1.257 135 S CA -0.652 57.572 58.200 0.039 0.000 1.050 135 S CB 0.244 63.465 63.200 0.034 0.000 0.937 135 S HN 0.502 nan 8.310 nan 0.000 0.490 136 R N 2.961 123.508 120.500 0.078 0.000 2.522 136 R HA 0.141 4.481 4.340 0.001 0.000 0.284 136 R C -2.260 174.130 176.300 0.150 0.000 1.032 136 R CA -1.011 55.164 56.100 0.125 0.000 1.049 136 R CB -0.409 29.979 30.300 0.146 0.000 0.956 136 R HN 0.373 nan 8.270 nan 0.000 0.422 137 P HA 0.013 nan 4.420 nan 0.000 0.269 137 P C -0.369 177.051 177.300 0.200 0.000 1.215 137 P CA 0.052 63.224 63.100 0.119 0.000 0.780 137 P CB 0.544 32.279 31.700 0.058 0.000 0.898 138 I N 3.050 123.710 120.570 0.150 0.000 2.342 138 I HA 0.315 4.485 4.170 0.001 0.000 0.291 138 I C 0.596 176.756 176.117 0.072 0.000 1.010 138 I CA -0.272 61.156 61.300 0.212 0.000 1.308 138 I CB 0.334 38.436 38.000 0.169 0.000 1.400 138 I HN 0.241 nan 8.210 nan 0.000 0.488 139 I N 5.234 125.785 120.570 -0.032 0.000 2.562 139 I HA 0.264 4.435 4.170 0.001 0.000 0.301 139 I C -0.550 175.518 176.117 -0.082 0.000 1.003 139 I CA -0.763 60.375 61.300 -0.269 0.000 1.127 139 I CB 2.070 39.621 38.000 -0.748 0.000 1.304 139 I HN 0.497 nan 8.210 nan 0.000 0.446 140 H N 4.969 123.892 119.070 -0.246 0.000 2.638 140 H HA 0.513 5.070 4.556 0.001 0.000 0.317 140 H C -1.291 173.961 175.328 -0.126 0.000 1.006 140 H CA -0.428 55.597 56.048 -0.038 0.000 1.222 140 H CB 0.652 30.409 29.762 -0.008 0.000 1.419 140 H HN 0.244 nan 8.280 nan 0.000 0.489 141 F N 1.946 121.739 119.950 -0.262 0.000 2.408 141 F HA 0.325 4.853 4.527 0.001 0.000 0.325 141 F C 1.814 177.433 175.800 -0.302 0.000 1.082 141 F CA -0.284 57.603 58.000 -0.188 0.000 1.032 141 F CB 1.023 39.958 39.000 -0.108 0.000 1.259 141 F HN 0.641 nan 8.300 nan 0.000 0.503 142 G N 0.111 108.936 108.800 0.042 0.000 2.484 142 G HA2 -0.160 3.800 3.960 0.001 0.000 0.215 142 G HA3 -0.160 3.800 3.960 0.001 0.000 0.215 142 G C 0.393 175.288 174.900 -0.009 0.000 1.219 142 G CA 0.180 45.279 45.100 -0.001 0.000 0.791 142 G HN 0.509 nan 8.290 nan 0.000 0.550 143 S N 1.402 117.124 115.700 0.038 0.000 2.573 143 S HA 0.046 4.517 4.470 0.001 0.000 0.297 143 S C 0.851 175.470 174.600 0.030 0.000 1.280 143 S CA -0.029 58.196 58.200 0.042 0.000 1.061 143 S CB 0.923 64.158 63.200 0.059 0.000 0.812 143 S HN 0.320 nan 8.310 nan 0.000 0.500 144 D N 0.765 121.198 120.400 0.054 0.000 2.224 144 D HA -0.066 4.575 4.640 0.001 0.000 0.205 144 D C 1.381 177.716 176.300 0.060 0.000 0.965 144 D CA 0.944 54.975 54.000 0.052 0.000 0.852 144 D CB -0.141 40.698 40.800 0.064 0.000 0.947 144 D HN 0.720 nan 8.370 nan 0.000 0.494 145 Y N 1.850 122.141 120.300 -0.016 0.000 2.109 145 Y HA -0.189 4.362 4.550 0.001 0.000 0.285 145 Y C 2.153 178.032 175.900 -0.035 0.000 1.131 145 Y CA 1.686 59.780 58.100 -0.009 0.000 1.121 145 Y CB -0.005 38.440 38.460 -0.025 0.000 0.987 145 Y HN -0.209 nan 8.280 nan 0.000 0.495 146 E N 0.451 120.651 120.200 -0.000 0.000 2.097 146 E HA -0.225 4.126 4.350 0.001 0.000 0.196 146 E C 1.830 178.175 176.600 -0.425 0.000 1.000 146 E CA 1.760 57.951 56.400 -0.349 0.000 0.804 146 E CB -0.303 29.040 29.700 -0.595 0.000 0.740 146 E HN 0.500 nan 8.360 nan 0.000 0.454 147 D N -0.640 119.660 120.400 -0.167 0.000 2.097 147 D HA -0.133 4.508 4.640 0.001 0.000 0.197 147 D C 1.977 178.313 176.300 0.061 0.000 0.984 147 D CA 0.977 55.000 54.000 0.038 0.000 0.826 147 D CB -0.147 40.690 40.800 0.061 0.000 0.973 147 D HN 0.083 nan 8.370 nan 0.000 0.460 148 R N -0.741 119.742 120.500 -0.028 0.000 2.073 148 R HA -0.152 4.188 4.340 0.001 0.000 0.229 148 R C 2.359 178.595 176.300 -0.106 0.000 1.120 148 R CA 0.791 56.859 56.100 -0.053 0.000 0.967 148 R CB -0.522 29.724 30.300 -0.089 0.000 0.862 148 R HN 0.182 nan 8.270 nan 0.000 0.436 149 Y N 0.133 120.239 120.300 -0.324 0.000 2.151 149 Y HA -0.348 4.203 4.550 0.001 0.000 0.284 149 Y C 2.032 177.863 175.900 -0.114 0.000 1.166 149 Y CA 2.252 60.168 58.100 -0.307 0.000 1.163 149 Y CB -0.422 37.770 38.460 -0.447 0.000 0.974 149 Y HN 0.219 nan 8.280 nan 0.000 0.511 150 Y N 0.765 121.085 120.300 0.033 0.000 2.163 150 Y HA -0.192 4.359 4.550 0.002 0.000 0.288 150 Y C 2.516 178.450 175.900 0.057 0.000 1.136 150 Y CA 1.821 59.993 58.100 0.120 0.000 1.147 150 Y CB -0.472 38.114 38.460 0.210 0.000 0.987 150 Y HN -0.023 nan 8.280 nan 0.000 0.509 151 R N 0.353 120.876 120.500 0.038 0.000 2.115 151 R HA -0.243 4.097 4.340 0.001 0.000 0.239 151 R C 2.083 178.279 176.300 -0.174 0.000 1.133 151 R CA 2.284 58.352 56.100 -0.054 0.000 0.935 151 R CB -0.625 29.680 30.300 0.007 0.000 0.853 151 R HN 0.512 nan 8.270 nan 0.000 0.433 152 E N -0.290 119.794 120.200 -0.194 0.000 2.268 152 E HA -0.082 4.269 4.350 0.001 0.000 0.195 152 E C 1.187 177.649 176.600 -0.230 0.000 0.995 152 E CA 0.622 56.897 56.400 -0.209 0.000 0.836 152 E CB 0.056 29.613 29.700 -0.238 0.000 0.763 152 E HN 0.387 nan 8.360 nan 0.000 0.491 153 N N 0.242 118.700 118.700 -0.403 0.000 2.181 153 N HA 0.053 4.794 4.740 0.001 0.000 0.207 153 N C 1.756 176.804 175.510 -0.771 0.000 1.182 153 N CA 0.103 52.827 53.050 -0.543 0.000 0.893 153 N CB 0.348 38.396 38.487 -0.732 0.000 1.032 153 N HN 0.224 nan 8.380 nan 0.000 0.513 154 M N 0.973 120.165 119.600 -0.680 0.000 2.337 154 M HA -0.130 4.351 4.480 0.001 0.000 0.261 154 M C 1.743 177.732 176.300 -0.518 0.000 1.067 154 M CA 1.543 56.379 55.300 -0.775 0.000 1.074 154 M CB -0.786 31.280 32.600 -0.890 0.000 1.395 154 M HN 0.084 nan 8.290 nan 0.000 0.431 155 H N 0.299 119.107 119.070 -0.437 0.000 2.555 155 H HA 0.119 4.675 4.556 0.001 0.000 0.269 155 H C 1.142 176.331 175.328 -0.231 0.000 0.988 155 H CA 0.697 56.593 56.048 -0.255 0.000 1.178 155 H CB -0.502 29.148 29.762 -0.187 0.000 1.373 155 H HN 0.553 nan 8.280 nan 0.000 0.588 156 R N -0.034 119.913 120.500 -0.922 0.000 2.310 156 R HA 0.160 4.501 4.340 0.001 0.000 0.202 156 R C -0.110 176.149 176.300 -0.068 0.000 0.933 156 R CA 0.079 55.833 56.100 -0.576 0.000 1.054 156 R CB 0.231 30.136 30.300 -0.659 0.000 0.985 156 R HN 0.347 nan 8.270 nan 0.000 0.489 157 Y N 0.481 120.764 120.300 -0.028 0.000 2.519 157 Y HA 0.366 4.917 4.550 0.001 0.000 0.324 157 Y C -1.955 173.806 175.900 -0.233 0.000 1.214 157 Y CA -3.346 54.709 58.100 -0.076 0.000 1.260 157 Y CB 0.521 38.963 38.460 -0.030 0.000 1.311 157 Y HN -0.194 nan 8.280 nan 0.000 0.505 158 P HA 0.021 nan 4.420 nan 0.000 0.272 158 P C -0.413 176.852 177.300 -0.059 0.000 1.230 158 P CA -0.176 62.732 63.100 -0.319 0.000 0.788 158 P CB 0.536 32.019 31.700 -0.361 0.000 0.949 159 N N 0.373 119.062 118.700 -0.017 0.000 2.235 159 N HA 0.032 4.773 4.740 0.001 0.000 0.231 159 N C -0.485 175.028 175.510 0.005 0.000 1.177 159 N CA -0.246 52.812 53.050 0.013 0.000 0.874 159 N CB 0.271 38.774 38.487 0.027 0.000 1.097 159 N HN 0.517 nan 8.380 nan 0.000 0.518 160 Q N -1.084 118.707 119.800 -0.016 0.000 2.482 160 Q HA 0.606 4.946 4.340 0.001 0.000 0.286 160 Q C -1.214 174.761 176.000 -0.041 0.000 1.007 160 Q CA -1.243 54.546 55.803 -0.023 0.000 0.801 160 Q CB 2.146 30.857 28.738 -0.045 0.000 1.455 160 Q HN -0.035 nan 8.270 nan 0.000 0.398 161 V N -1.998 117.908 119.914 -0.013 0.000 3.046 161 V HA 0.647 4.767 4.120 0.001 0.000 0.316 161 V C -1.354 174.735 176.094 -0.008 0.000 1.104 161 V CA -0.836 61.479 62.300 0.026 0.000 1.006 161 V CB 1.481 33.366 31.823 0.105 0.000 1.058 161 V HN 0.802 nan 8.190 nan 0.000 0.440 162 Y N 2.790 123.161 120.300 0.117 0.000 2.310 162 Y HA 0.749 5.299 4.550 0.000 0.000 0.326 162 Y C -0.009 176.039 175.900 0.247 0.000 1.151 162 Y CA 0.205 58.375 58.100 0.116 0.000 1.195 162 Y CB 1.567 40.021 38.460 -0.009 0.000 1.210 162 Y HN 0.879 nan 8.280 nan 0.000 0.483 163 Y N -1.031 119.469 120.300 0.333 0.000 2.638 163 Y HA 0.715 5.266 4.550 0.001 0.000 0.335 163 Y C -1.324 174.617 175.900 0.069 0.000 1.155 163 Y CA -1.999 56.158 58.100 0.096 0.000 1.046 163 Y CB 1.156 39.528 38.460 -0.147 0.000 1.303 163 Y HN 0.408 nan 8.280 nan 0.000 0.460 164 R N 1.442 121.970 120.500 0.047 0.000 2.486 164 R HA 0.471 4.812 4.340 0.001 0.000 0.286 164 R C -2.749 173.823 176.300 0.454 0.000 0.999 164 R CA -1.935 54.167 56.100 0.003 0.000 0.993 164 R CB 1.052 31.282 30.300 -0.117 0.000 1.084 164 R HN 0.412 nan 8.270 nan 0.000 0.487 165 P HA -0.142 nan 4.420 nan 0.000 0.263 165 P C 0.761 178.339 177.300 0.464 0.000 1.168 165 P CA 0.615 63.924 63.100 0.348 0.000 0.759 165 P CB 0.474 32.261 31.700 0.146 0.000 0.782 166 M N 2.447 122.310 119.600 0.439 0.000 2.149 166 M HA -0.156 4.324 4.480 0.001 0.000 0.261 166 M C 1.164 177.619 176.300 0.258 0.000 1.064 166 M CA 1.800 57.326 55.300 0.376 0.000 1.102 166 M CB -0.939 31.750 32.600 0.148 0.000 1.369 166 M HN 0.473 nan 8.290 nan 0.000 0.408 167 D N -0.363 120.131 120.400 0.156 0.000 2.411 167 D HA -0.183 4.457 4.640 0.001 0.000 0.226 167 D C 0.864 177.185 176.300 0.035 0.000 0.988 167 D CA 0.817 54.865 54.000 0.080 0.000 0.938 167 D CB -0.430 40.401 40.800 0.052 0.000 0.883 167 D HN 0.535 nan 8.370 nan 0.000 0.525 168 E N -1.102 119.109 120.200 0.019 0.000 2.511 168 E HA 0.070 4.420 4.350 0.001 0.000 0.209 168 E C -0.373 176.037 176.600 -0.317 0.000 0.986 168 E CA -0.166 56.121 56.400 -0.189 0.000 0.974 168 E CB 0.562 30.043 29.700 -0.364 0.000 1.030 168 E HN 0.273 nan 8.360 nan 0.000 0.490 169 Y N -0.669 119.691 120.300 0.100 0.000 2.487 169 Y HA 0.219 4.770 4.550 0.001 0.000 0.337 169 Y C 1.220 177.161 175.900 0.068 0.000 1.076 169 Y CA -0.569 57.596 58.100 0.109 0.000 1.115 169 Y CB 1.959 40.539 38.460 0.201 0.000 1.235 169 Y HN -0.220 nan 8.280 nan 0.000 0.468 170 S N 0.577 116.415 115.700 0.230 0.000 2.502 170 S HA 0.094 4.565 4.470 0.001 0.000 0.215 170 S C -0.164 174.507 174.600 0.119 0.000 1.009 170 S CA -0.059 58.218 58.200 0.129 0.000 0.908 170 S CB -0.113 63.138 63.200 0.085 0.000 0.801 170 S HN 0.785 nan 8.310 nan 0.000 0.505 171 N N 0.234 119.031 118.700 0.162 0.000 2.934 171 N HA 0.161 4.902 4.740 0.001 0.000 0.253 171 N C 0.147 175.704 175.510 0.079 0.000 1.466 171 N CA -0.746 52.361 53.050 0.094 0.000 0.858 171 N CB 0.849 39.375 38.487 0.065 0.000 1.459 171 N HN -0.042 nan 8.380 nan 0.000 0.532 172 Q N 0.115 119.925 119.800 0.016 0.000 2.046 172 Q HA -0.009 4.332 4.340 0.001 0.000 0.200 172 Q C 0.872 176.904 176.000 0.053 0.000 0.975 172 Q CA 1.556 57.349 55.803 -0.017 0.000 0.836 172 Q CB -0.175 28.537 28.738 -0.043 0.000 0.896 172 Q HN 0.572 nan 8.270 nan 0.000 0.428 173 N N 0.315 119.050 118.700 0.058 0.000 2.061 173 N HA -0.174 4.566 4.740 0.001 0.000 0.193 173 N C 1.444 177.022 175.510 0.114 0.000 1.030 173 N CA 1.503 54.599 53.050 0.077 0.000 0.856 173 N CB -0.226 38.294 38.487 0.055 0.000 1.023 173 N HN 0.337 nan 8.380 nan 0.000 0.424 174 N N 0.803 119.583 118.700 0.134 0.000 2.188 174 N HA -0.101 4.639 4.740 0.001 0.000 0.184 174 N C 1.537 177.101 175.510 0.091 0.000 1.018 174 N CA 0.463 53.636 53.050 0.205 0.000 0.858 174 N CB -0.697 37.996 38.487 0.342 0.000 0.989 174 N HN 0.234 nan 8.380 nan 0.000 0.426 175 F N 1.510 121.196 119.950 -0.439 0.000 2.069 175 F HA -0.182 4.346 4.527 0.001 0.000 0.298 175 F C 2.017 177.635 175.800 -0.302 0.000 1.113 175 F CA 1.186 58.612 58.000 -0.957 0.000 1.214 175 F CB -0.237 38.318 39.000 -0.740 0.000 0.978 175 F HN -0.190 nan 8.300 nan 0.000 0.474 176 V N -0.307 119.674 119.914 0.113 0.000 2.809 176 V HA -0.261 3.859 4.120 0.001 0.000 0.256 176 V C 2.139 178.273 176.094 0.068 0.000 1.080 176 V CA 2.028 64.396 62.300 0.112 0.000 1.102 176 V CB -1.031 30.873 31.823 0.136 0.000 0.705 176 V HN 0.531 nan 8.190 nan 0.000 0.475 177 H N 0.718 119.795 119.070 0.012 0.000 2.299 177 H HA -0.135 4.422 4.556 0.002 0.000 0.302 177 H C 2.045 177.393 175.328 0.033 0.000 1.078 177 H CA 2.106 58.172 56.048 0.031 0.000 1.323 177 H CB -0.014 29.782 29.762 0.058 0.000 1.381 177 H HN 0.345 nan 8.280 nan 0.000 0.498 178 D N -0.361 120.095 120.400 0.093 0.000 2.144 178 D HA -0.187 4.454 4.640 0.001 0.000 0.199 178 D C 2.442 178.745 176.300 0.005 0.000 0.984 178 D CA 1.246 55.301 54.000 0.092 0.000 0.834 178 D CB -0.949 40.044 40.800 0.321 0.000 0.955 178 D HN 0.450 nan 8.370 nan 0.000 0.465 179 C N 0.371 119.639 119.300 -0.053 0.000 2.453 179 C HA -0.073 4.388 4.460 0.001 0.000 0.277 179 C C 2.787 177.762 174.990 -0.025 0.000 1.262 179 C CA 0.476 59.475 59.018 -0.032 0.000 1.718 179 C CB -0.880 26.782 27.740 -0.129 0.000 2.031 179 C HN 0.107 nan 8.230 nan 0.000 0.480 180 V N 2.034 121.916 119.914 -0.054 0.000 2.358 180 V HA -0.157 3.964 4.120 0.001 0.000 0.246 180 V C 2.466 178.503 176.094 -0.094 0.000 1.047 180 V CA 2.282 64.548 62.300 -0.056 0.000 1.035 180 V CB -0.853 30.936 31.823 -0.057 0.000 0.658 180 V HN 0.570 nan 8.190 nan 0.000 0.452 181 N N 0.056 118.654 118.700 -0.168 0.000 2.084 181 N HA -0.080 4.661 4.740 0.001 0.000 0.190 181 N C 1.733 177.150 175.510 -0.155 0.000 1.030 181 N CA 1.388 54.327 53.050 -0.184 0.000 0.849 181 N CB -0.149 38.169 38.487 -0.281 0.000 1.012 181 N HN 0.292 nan 8.380 nan 0.000 0.423 182 I N 1.026 121.480 120.570 -0.193 0.000 2.584 182 I HA -0.096 4.075 4.170 0.001 0.000 0.255 182 I C 1.733 177.742 176.117 -0.180 0.000 1.145 182 I CA 0.861 61.987 61.300 -0.290 0.000 1.462 182 I CB -1.010 36.623 38.000 -0.612 0.000 1.102 182 I HN 0.071 nan 8.210 nan 0.000 0.433 183 T N 1.409 115.940 114.554 -0.039 0.000 2.746 183 T HA -0.083 4.268 4.350 0.001 0.000 0.267 183 T C 2.013 176.760 174.700 0.079 0.000 1.039 183 T CA 1.239 63.407 62.100 0.113 0.000 1.142 183 T CB -0.035 68.895 68.868 0.104 0.000 0.866 183 T HN 0.216 nan 8.240 nan 0.000 0.444 184 I N 0.208 120.787 120.570 0.014 0.000 2.406 184 I HA -0.072 4.099 4.170 0.001 0.000 0.249 184 I C 2.506 178.643 176.117 0.035 0.000 1.122 184 I CA 1.022 62.343 61.300 0.034 0.000 1.431 184 I CB -0.198 37.796 38.000 -0.010 0.000 1.087 184 I HN 0.165 nan 8.210 nan 0.000 0.424 185 K N 0.443 120.825 120.400 -0.030 0.000 2.032 185 K HA -0.274 4.047 4.320 0.001 0.000 0.209 185 K C 2.163 178.738 176.600 -0.041 0.000 1.048 185 K CA 1.649 57.906 56.287 -0.050 0.000 0.927 185 K CB -0.187 32.252 32.500 -0.100 0.000 0.712 185 K HN 0.088 nan 8.250 nan 0.000 0.441 186 Q N 0.365 120.126 119.800 -0.065 0.000 2.124 186 Q HA -0.216 4.125 4.340 0.001 0.000 0.202 186 Q C 1.856 177.898 176.000 0.070 0.000 0.977 186 Q CA 1.799 57.568 55.803 -0.058 0.000 0.850 186 Q CB -0.291 28.345 28.738 -0.170 0.000 0.901 186 Q HN 0.387 nan 8.270 nan 0.000 0.429 187 H N -1.037 118.050 119.070 0.029 0.000 2.389 187 H HA -0.019 4.537 4.556 0.001 0.000 0.299 187 H C 1.664 177.005 175.328 0.023 0.000 1.081 187 H CA 2.090 58.167 56.048 0.049 0.000 1.345 187 H CB -0.187 29.614 29.762 0.065 0.000 1.393 187 H HN 0.295 nan 8.280 nan 0.000 0.520 188 T N 0.066 114.646 114.554 0.044 0.000 2.720 188 T HA -0.163 4.187 4.350 0.001 0.000 0.268 188 T C 2.146 176.809 174.700 -0.062 0.000 1.037 188 T CA 1.909 63.995 62.100 -0.023 0.000 1.144 188 T CB -0.560 68.310 68.868 0.003 0.000 0.864 188 T HN 0.434 nan 8.240 nan 0.000 0.444 189 V N -0.160 119.722 119.914 -0.052 0.000 2.970 189 V HA 0.049 4.170 4.120 0.001 0.000 0.260 189 V C 1.123 177.178 176.094 -0.066 0.000 1.100 189 V CA 0.554 62.820 62.300 -0.055 0.000 1.122 189 V CB -1.537 30.255 31.823 -0.052 0.000 0.721 189 V HN 0.224 nan 8.190 nan 0.000 0.483 190 T N 3.092 117.593 114.554 -0.089 0.000 2.829 190 T HA 0.184 4.535 4.350 0.001 0.000 0.293 190 T C 0.597 175.236 174.700 -0.102 0.000 0.970 190 T CA 0.641 62.684 62.100 -0.095 0.000 1.168 190 T CB 0.117 68.903 68.868 -0.135 0.000 0.911 190 T HN 0.722 nan 8.240 nan 0.000 0.535 191 T N 3.543 118.056 114.554 -0.069 0.000 2.900 191 T HA 0.428 4.778 4.350 0.001 0.000 0.307 191 T C 0.533 175.189 174.700 -0.073 0.000 1.065 191 T CA -0.565 61.497 62.100 -0.063 0.000 1.105 191 T CB 0.954 69.796 68.868 -0.042 0.000 0.979 191 T HN 0.650 nan 8.240 nan 0.000 0.544 192 T N 0.424 114.932 114.554 -0.076 0.000 2.749 192 T HA 0.529 4.879 4.350 0.001 0.000 0.310 192 T C -0.756 173.895 174.700 -0.082 0.000 1.496 192 T CA -0.708 61.344 62.100 -0.080 0.000 1.006 192 T CB 1.236 70.041 68.868 -0.105 0.000 1.457 192 T HN 0.896 nan 8.240 nan 0.000 0.497 193 T N 1.001 115.506 114.554 -0.082 0.000 2.910 193 T HA 0.423 4.774 4.350 0.001 0.000 0.293 193 T C 1.274 175.878 174.700 -0.160 0.000 1.015 193 T CA -0.574 61.476 62.100 -0.084 0.000 1.094 193 T CB 0.958 69.796 68.868 -0.051 0.000 0.968 193 T HN 0.669 nan 8.240 nan 0.000 0.521 194 K N 1.818 122.119 120.400 -0.165 0.000 2.103 194 K HA -0.073 4.248 4.320 0.001 0.000 0.207 194 K C 2.514 178.712 176.600 -0.670 0.000 1.048 194 K CA 1.446 57.514 56.287 -0.366 0.000 0.930 194 K CB -0.696 31.726 32.500 -0.130 0.000 0.716 194 K HN 0.836 nan 8.250 nan 0.000 0.444 195 G N 1.251 109.925 108.800 -0.211 0.000 2.432 195 G HA2 -0.302 3.659 3.960 0.001 0.000 0.219 195 G HA3 -0.302 3.659 3.960 0.001 0.000 0.219 195 G C 1.343 176.189 174.900 -0.089 0.000 1.135 195 G CA 0.860 45.952 45.100 -0.014 0.000 0.767 195 G HN 0.309 nan 8.290 nan 0.000 0.550 196 E N 1.118 121.240 120.200 -0.131 0.000 2.097 196 E HA -0.152 4.199 4.350 0.001 0.000 0.196 196 E C 2.290 178.820 176.600 -0.118 0.000 1.000 196 E CA 1.574 57.917 56.400 -0.095 0.000 0.804 196 E CB -0.243 29.401 29.700 -0.094 0.000 0.740 196 E HN 0.469 nan 8.360 nan 0.000 0.454 197 N N -0.686 117.844 118.700 -0.282 0.000 2.216 197 N HA -0.069 4.672 4.740 0.001 0.000 0.183 197 N C 0.015 175.425 175.510 -0.167 0.000 1.017 197 N CA 0.371 53.248 53.050 -0.289 0.000 0.861 197 N CB -0.096 38.144 38.487 -0.412 0.000 0.986 197 N HN 0.123 nan 8.380 nan 0.000 0.428 198 F N 1.302 121.258 119.950 0.009 0.000 2.545 198 F HA -0.017 4.511 4.527 0.001 0.000 0.348 198 F C 1.586 177.396 175.800 0.016 0.000 1.163 198 F CA -0.309 57.695 58.000 0.006 0.000 1.331 198 F CB 0.505 39.505 39.000 0.000 0.000 1.138 198 F HN -0.069 nan 8.300 nan 0.000 0.602 199 T N -2.018 112.669 114.554 0.222 0.000 2.910 199 T HA 0.247 4.597 4.350 0.001 0.000 0.287 199 T C 0.776 175.503 174.700 0.044 0.000 1.050 199 T CA -0.845 61.310 62.100 0.092 0.000 1.011 199 T CB 1.679 70.572 68.868 0.043 0.000 1.195 199 T HN 0.718 nan 8.240 nan 0.000 0.540 200 E N 0.259 120.457 120.200 -0.004 0.000 2.136 200 E HA -0.250 4.101 4.350 0.001 0.000 0.208 200 E C 1.839 178.426 176.600 -0.022 0.000 1.035 200 E CA 2.464 58.852 56.400 -0.020 0.000 0.838 200 E CB -0.483 29.195 29.700 -0.036 0.000 0.748 200 E HN 0.781 nan 8.360 nan 0.000 0.459 201 T N 0.951 115.491 114.554 -0.022 0.000 2.674 201 T HA -0.158 4.192 4.350 0.001 0.000 0.265 201 T C 1.318 176.004 174.700 -0.023 0.000 1.039 201 T CA 1.386 63.473 62.100 -0.021 0.000 1.150 201 T CB -0.407 68.446 68.868 -0.025 0.000 0.864 201 T HN 0.212 nan 8.240 nan 0.000 0.427 202 D N 0.923 121.318 120.400 -0.008 0.000 2.116 202 D HA -0.089 4.552 4.640 0.001 0.000 0.193 202 D C 2.295 178.494 176.300 -0.170 0.000 0.998 202 D CA 0.856 54.817 54.000 -0.065 0.000 0.836 202 D CB -0.534 40.291 40.800 0.041 0.000 0.951 202 D HN 0.209 nan 8.370 nan 0.000 0.449 203 V N 1.551 121.397 119.914 -0.114 0.000 2.295 203 V HA -0.208 3.913 4.120 0.001 0.000 0.246 203 V C 2.522 178.555 176.094 -0.100 0.000 1.049 203 V CA 1.444 63.669 62.300 -0.126 0.000 1.024 203 V CB -0.487 31.302 31.823 -0.056 0.000 0.648 203 V HN 0.181 nan 8.190 nan 0.000 0.447 204 K N -0.339 120.022 120.400 -0.066 0.000 2.103 204 K HA -0.173 4.148 4.320 0.001 0.000 0.207 204 K C 2.092 178.658 176.600 -0.058 0.000 1.048 204 K CA 1.898 58.154 56.287 -0.051 0.000 0.930 204 K CB -0.185 32.295 32.500 -0.034 0.000 0.716 204 K HN 0.403 nan 8.250 nan 0.000 0.444 205 M N -0.205 119.354 119.600 -0.069 0.000 2.288 205 M HA -0.024 4.457 4.480 0.001 0.000 0.266 205 M C 2.221 178.470 176.300 -0.085 0.000 1.072 205 M CA 1.069 56.332 55.300 -0.061 0.000 1.132 205 M CB 0.051 32.625 32.600 -0.042 0.000 1.386 205 M HN 0.125 nan 8.290 nan 0.000 0.432 206 M N -0.500 119.016 119.600 -0.140 0.000 2.229 206 M HA -0.179 4.302 4.480 0.001 0.000 0.264 206 M C 1.635 177.875 176.300 -0.101 0.000 1.063 206 M CA 1.474 56.683 55.300 -0.152 0.000 1.114 206 M CB -0.294 32.151 32.600 -0.259 0.000 1.387 206 M HN 0.231 nan 8.290 nan 0.000 0.420 207 E N -0.219 119.928 120.200 -0.088 0.000 2.150 207 E HA -0.164 4.187 4.350 0.001 0.000 0.193 207 E C 2.055 178.626 176.600 -0.048 0.000 0.985 207 E CA 0.798 57.161 56.400 -0.063 0.000 0.814 207 E CB -0.024 29.643 29.700 -0.055 0.000 0.752 207 E HN 0.502 nan 8.360 nan 0.000 0.466 208 R N 0.394 120.867 120.500 -0.045 0.000 2.062 208 R HA -0.037 4.304 4.340 0.001 0.000 0.226 208 R C 2.558 178.841 176.300 -0.029 0.000 1.125 208 R CA 0.844 56.925 56.100 -0.032 0.000 0.966 208 R CB -0.347 29.938 30.300 -0.025 0.000 0.861 208 R HN 0.073 nan 8.270 nan 0.000 0.433 209 V N 0.605 120.499 119.914 -0.034 0.000 2.379 209 V HA -0.129 3.991 4.120 0.001 0.000 0.245 209 V C 2.032 178.110 176.094 -0.025 0.000 1.044 209 V CA 1.455 63.739 62.300 -0.026 0.000 1.036 209 V CB 0.054 31.862 31.823 -0.026 0.000 0.664 209 V HN 0.078 nan 8.190 nan 0.000 0.453 210 V N 0.619 120.511 119.914 -0.036 0.000 2.490 210 V HA -0.255 3.865 4.120 0.001 0.000 0.250 210 V C 2.489 178.569 176.094 -0.023 0.000 1.061 210 V CA 2.442 64.723 62.300 -0.031 0.000 1.064 210 V CB -0.678 31.120 31.823 -0.041 0.000 0.670 210 V HN 0.771 nan 8.190 nan 0.000 0.461 211 E N -0.311 119.873 120.200 -0.027 0.000 2.031 211 E HA -0.269 4.082 4.350 0.001 0.000 0.193 211 E C 2.326 178.917 176.600 -0.015 0.000 0.994 211 E CA 1.308 57.694 56.400 -0.024 0.000 0.800 211 E CB -0.053 29.630 29.700 -0.029 0.000 0.752 211 E HN 0.511 nan 8.360 nan 0.000 0.447 212 Q N 0.116 119.910 119.800 -0.011 0.000 2.077 212 Q HA -0.200 4.141 4.340 0.001 0.000 0.206 212 Q C 2.216 178.221 176.000 0.008 0.000 0.989 212 Q CA 1.763 57.566 55.803 -0.001 0.000 0.853 212 Q CB -0.424 28.314 28.738 -0.001 0.000 0.907 212 Q HN 0.486 nan 8.270 nan 0.000 0.418 213 M N -0.914 118.688 119.600 0.005 0.000 2.229 213 M HA -0.141 4.340 4.480 0.001 0.000 0.264 213 M C 2.275 178.587 176.300 0.021 0.000 1.063 213 M CA 0.852 56.159 55.300 0.011 0.000 1.114 213 M CB -0.185 32.418 32.600 0.004 0.000 1.387 213 M HN 0.206 nan 8.290 nan 0.000 0.420 214 C N 0.054 119.363 119.300 0.016 0.000 2.464 214 C HA 0.002 4.462 4.460 0.001 0.000 0.278 214 C C 2.556 177.580 174.990 0.056 0.000 1.375 214 C CA 0.287 59.321 59.018 0.026 0.000 1.761 214 C CB -0.771 26.970 27.740 0.002 0.000 1.944 214 C HN 0.499 nan 8.230 nan 0.000 0.509 215 I N 0.729 121.325 120.570 0.043 0.000 2.315 215 I HA -0.170 4.001 4.170 0.001 0.000 0.248 215 I C 2.498 178.693 176.117 0.129 0.000 1.117 215 I CA 1.468 62.815 61.300 0.077 0.000 1.404 215 I CB -0.550 37.471 38.000 0.035 0.000 1.071 215 I HN 0.301 nan 8.210 nan 0.000 0.419 216 T N -0.379 114.221 114.554 0.077 0.000 2.777 216 T HA -0.236 4.115 4.350 0.001 0.000 0.266 216 T C 1.828 176.565 174.700 0.062 0.000 1.040 216 T CA 1.272 63.409 62.100 0.062 0.000 1.141 216 T CB -0.198 68.691 68.868 0.035 0.000 0.868 216 T HN 0.209 nan 8.240 nan 0.000 0.444 217 Q N 0.061 119.900 119.800 0.065 0.000 2.170 217 Q HA -0.107 4.234 4.340 0.001 0.000 0.203 217 Q C 1.832 177.874 176.000 0.071 0.000 0.976 217 Q CA 1.351 57.184 55.803 0.051 0.000 0.858 217 Q CB -0.559 28.207 28.738 0.046 0.000 0.907 217 Q HN 0.675 nan 8.270 nan 0.000 0.433 218 Y N 0.928 121.221 120.300 -0.011 0.000 2.145 218 Y HA -0.176 4.375 4.550 0.001 0.000 0.286 218 Y C 1.688 177.588 175.900 -0.000 0.000 1.145 218 Y CA 2.248 60.341 58.100 -0.011 0.000 1.148 218 Y CB -0.139 38.316 38.460 -0.009 0.000 0.981 218 Y HN 0.238 nan 8.280 nan 0.000 0.507 219 E N -0.271 119.910 120.200 -0.032 0.000 2.077 219 E HA -0.217 4.133 4.350 0.001 0.000 0.193 219 E C 2.282 178.821 176.600 -0.102 0.000 0.989 219 E CA 1.252 57.592 56.400 -0.101 0.000 0.800 219 E CB -0.181 29.528 29.700 0.014 0.000 0.746 219 E HN 0.449 nan 8.360 nan 0.000 0.452 220 R N 0.727 121.196 120.500 -0.052 0.000 2.103 220 R HA -0.164 4.177 4.340 0.001 0.000 0.242 220 R C 2.151 178.414 176.300 -0.063 0.000 1.142 220 R CA 1.279 57.355 56.100 -0.040 0.000 0.960 220 R CB -0.143 30.147 30.300 -0.016 0.000 0.858 220 R HN 0.153 nan 8.270 nan 0.000 0.439 221 E N 0.142 120.277 120.200 -0.109 0.000 2.107 221 E HA -0.059 4.292 4.350 0.001 0.000 0.191 221 E C 2.065 178.595 176.600 -0.115 0.000 0.982 221 E CA 1.063 57.389 56.400 -0.123 0.000 0.809 221 E CB -0.046 29.556 29.700 -0.162 0.000 0.756 221 E HN 0.231 nan 8.360 nan 0.000 0.459 222 S N 1.489 117.044 115.700 -0.242 0.000 2.357 222 S HA -0.137 4.333 4.470 0.001 0.000 0.221 222 S C 2.050 176.621 174.600 -0.049 0.000 1.031 222 S CA 0.919 59.015 58.200 -0.174 0.000 0.982 222 S CB -0.180 62.816 63.200 -0.339 0.000 0.853 222 S HN 0.234 nan 8.310 nan 0.000 0.458 223 Q N 1.210 120.972 119.800 -0.063 0.000 2.020 223 Q HA 0.049 4.390 4.340 0.001 0.000 0.202 223 Q C 2.090 178.090 176.000 0.001 0.000 0.982 223 Q CA 1.516 57.303 55.803 -0.028 0.000 0.838 223 Q CB -0.346 28.375 28.738 -0.028 0.000 0.899 223 Q HN 0.587 nan 8.270 nan 0.000 0.423 224 A N -1.111 121.721 122.820 0.020 0.000 2.259 224 A HA 0.042 4.362 4.320 0.001 0.000 0.208 224 A C -0.031 177.619 177.584 0.109 0.000 1.201 224 A CA 0.149 52.211 52.037 0.043 0.000 0.824 224 A CB -0.092 18.928 19.000 0.033 0.000 0.838 224 A HN 0.351 nan 8.150 nan 0.000 0.485 225 Y N 0.000 120.267 120.300 -0.054 0.000 2.660 225 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 225 Y CA 0.000 58.072 58.100 -0.047 0.000 1.940 225 Y CB 0.000 38.425 38.460 -0.058 0.000 1.050 225 Y HN 0.000 nan 8.280 nan 0.000 0.758