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 2vrf_1_C DATA FIRST_RESID -1 DATA SEQUENCE SMXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXPVRRVRV VKQEAGGLGI SIKGGRENRM PILISKIFPG DATA SEQUENCE LAADQSRALR LGDAILSVNG TDLRQATHDQ AVQALKRAGK EVLLEVKFIR DATA SEQUENCE EVNTVV 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 -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.622 174.600 0.036 0.000 1.055 -1 S CA 0.000 58.214 58.200 0.023 0.000 1.107 -1 S CB 0.000 63.212 63.200 0.021 0.000 0.593 113 V N 2.532 122.466 119.914 0.033 0.000 2.740 113 V HA 0.378 4.498 4.120 0.000 0.000 0.303 113 V C 0.135 176.246 176.094 0.028 0.000 1.054 113 V CA 0.177 62.496 62.300 0.032 0.000 1.106 113 V CB 0.055 31.891 31.823 0.023 0.000 0.957 113 V HN 0.520 nan 8.190 nan 0.000 0.486 114 R N 6.123 126.641 120.500 0.031 0.000 2.599 114 R HA 0.598 4.938 4.340 0.000 0.000 0.295 114 R C -0.956 175.357 176.300 0.021 0.000 0.963 114 R CA -0.807 55.308 56.100 0.024 0.000 0.883 114 R CB 2.025 32.340 30.300 0.025 0.000 1.171 114 R HN 0.629 nan 8.270 nan 0.000 0.450 115 R N 1.821 122.330 120.500 0.015 0.000 2.229 115 R HA 0.377 4.717 4.340 0.000 0.000 0.332 115 R C -0.816 175.491 176.300 0.012 0.000 0.989 115 R CA -0.584 55.524 56.100 0.013 0.000 0.842 115 R CB 1.745 32.051 30.300 0.010 0.000 1.119 115 R HN 0.267 nan 8.270 nan 0.000 0.456 116 V N 3.955 123.877 119.914 0.014 0.000 2.448 116 V HA 0.373 4.493 4.120 0.000 0.000 0.295 116 V C 0.192 176.293 176.094 0.011 0.000 1.025 116 V CA -0.887 61.420 62.300 0.013 0.000 0.859 116 V CB 1.817 33.651 31.823 0.018 0.000 0.988 116 V HN 0.633 nan 8.190 nan 0.000 0.431 117 R N 3.258 123.763 120.500 0.009 0.000 2.308 117 R HA 0.693 5.033 4.340 0.000 0.000 0.305 117 R C -1.463 174.842 176.300 0.009 0.000 1.053 117 R CA -0.196 55.908 56.100 0.007 0.000 0.957 117 R CB 1.358 31.661 30.300 0.005 0.000 1.022 117 R HN 0.560 nan 8.270 nan 0.000 0.461 118 V N 4.886 124.804 119.914 0.008 0.000 2.709 118 V HA 0.341 4.461 4.120 0.000 0.000 0.308 118 V C -0.611 175.486 176.094 0.005 0.000 1.062 118 V CA -0.886 61.419 62.300 0.009 0.000 0.901 118 V CB 2.136 33.966 31.823 0.012 0.000 1.003 118 V HN 0.490 nan 8.190 nan 0.000 0.425 119 V N 4.514 124.430 119.914 0.004 0.000 2.384 119 V HA 0.388 4.508 4.120 0.000 0.000 0.287 119 V C 0.338 176.431 176.094 -0.001 0.000 1.020 119 V CA -0.980 61.321 62.300 0.000 0.000 0.850 119 V CB 1.406 33.230 31.823 0.000 0.000 0.987 119 V HN 0.835 nan 8.190 nan 0.000 0.436 120 K N 3.574 123.971 120.400 -0.005 0.000 2.276 120 K HA 0.338 4.658 4.320 0.000 0.000 0.259 120 K C -0.257 176.336 176.600 -0.012 0.000 1.001 120 K CA -0.230 56.051 56.287 -0.010 0.000 0.927 120 K CB 0.621 33.112 32.500 -0.015 0.000 0.969 120 K HN 0.640 nan 8.250 nan 0.000 0.490 121 Q N 0.244 120.033 119.800 -0.017 0.000 2.351 121 Q HA 0.157 4.497 4.340 0.000 0.000 0.273 121 Q C 1.238 177.223 176.000 -0.024 0.000 1.077 121 Q CA -0.261 55.532 55.803 -0.018 0.000 0.843 121 Q CB 1.473 30.201 28.738 -0.017 0.000 1.367 121 Q HN 0.740 nan 8.270 nan 0.000 0.449 122 E N 0.777 120.964 120.200 -0.021 0.000 2.097 122 E HA -0.113 4.237 4.350 0.000 0.000 0.196 122 E C 0.572 177.152 176.600 -0.032 0.000 1.000 122 E CA 1.617 58.003 56.400 -0.023 0.000 0.804 122 E CB -0.306 29.384 29.700 -0.018 0.000 0.740 122 E HN 0.623 nan 8.360 nan 0.000 0.454 123 A N -0.945 121.854 122.820 -0.034 0.000 2.294 123 A HA 0.593 4.913 4.320 0.000 0.000 0.316 123 A C 1.460 179.003 177.584 -0.068 0.000 1.359 123 A CA 0.556 52.565 52.037 -0.047 0.000 0.956 123 A CB -0.001 18.977 19.000 -0.037 0.000 1.155 123 A HN 1.469 nan 8.150 nan 0.000 0.544 124 G N 1.502 110.243 108.800 -0.097 0.000 2.253 124 G HA2 0.194 4.154 3.960 0.000 0.000 0.209 124 G HA3 0.194 4.154 3.960 0.000 0.000 0.209 124 G C 1.625 176.449 174.900 -0.126 0.000 0.997 124 G CA 0.755 45.764 45.100 -0.151 0.000 0.640 124 G HN 2.662 nan 8.290 nan 0.000 0.496 125 G N 0.383 109.136 108.800 -0.077 0.000 2.596 125 G HA2 -0.314 3.646 3.960 0.000 0.000 0.304 125 G HA3 -0.314 3.646 3.960 0.000 0.000 0.304 125 G C 1.189 176.064 174.900 -0.041 0.000 1.189 125 G CA 0.972 46.039 45.100 -0.054 0.000 0.986 125 G HN 1.250 nan 8.290 nan 0.000 0.548 126 L N 2.323 123.527 121.223 -0.031 0.000 2.395 126 L HA 0.320 4.660 4.340 0.000 0.000 0.218 126 L C 2.338 179.214 176.870 0.009 0.000 1.130 126 L CA 1.096 55.933 54.840 -0.006 0.000 0.826 126 L CB -0.541 41.522 42.059 0.007 0.000 0.941 126 L HN 1.974 nan 8.230 nan 0.000 0.451 127 G N 1.544 110.327 108.800 -0.028 0.000 2.198 127 G HA2 -0.278 3.682 3.960 0.000 0.000 0.257 127 G HA3 -0.278 3.682 3.960 0.000 0.000 0.257 127 G C 0.075 175.109 174.900 0.224 0.000 1.042 127 G CA 0.625 45.725 45.100 -0.001 0.000 0.791 127 G HN 0.494 nan 8.290 nan 0.000 0.502 128 I N -3.861 116.826 120.570 0.196 0.000 3.074 128 I HA 0.900 5.070 4.170 0.000 0.000 0.310 128 I C -0.212 176.091 176.117 0.309 0.000 1.153 128 I CA -1.320 60.160 61.300 0.299 0.000 0.993 128 I CB 2.195 40.285 38.000 0.150 0.000 1.237 128 I HN -0.017 nan 8.210 nan 0.000 0.443 129 S N 3.231 119.103 115.700 0.286 0.000 2.532 129 S HA 0.771 5.241 4.470 0.000 0.000 0.301 129 S C -0.361 174.312 174.600 0.122 0.000 1.083 129 S CA -0.676 57.649 58.200 0.208 0.000 1.025 129 S CB 1.701 65.024 63.200 0.204 0.000 1.056 129 S HN 0.635 nan 8.310 nan 0.000 0.494 130 I N 0.173 120.807 120.570 0.107 0.000 2.846 130 I HA 0.821 4.991 4.170 0.000 0.000 0.307 130 I C -0.722 175.508 176.117 0.189 0.000 1.053 130 I CA -1.064 60.288 61.300 0.088 0.000 1.050 130 I CB 2.014 40.018 38.000 0.006 0.000 1.239 130 I HN 0.648 nan 8.210 nan 0.000 0.439 131 K N 2.268 122.772 120.400 0.173 0.000 2.499 131 K HA 0.914 5.234 4.320 0.000 0.000 0.277 131 K C -0.180 176.529 176.600 0.182 0.000 1.025 131 K CA -0.530 55.889 56.287 0.220 0.000 0.900 131 K CB 1.751 34.306 32.500 0.092 0.000 1.494 131 K HN 1.353 nan 8.250 nan 0.000 0.442 132 G N -1.064 107.828 108.800 0.154 0.000 2.582 132 G HA2 0.314 4.274 3.960 0.000 0.000 0.222 132 G HA3 0.314 4.274 3.960 0.000 0.000 0.222 132 G C 0.013 175.006 174.900 0.156 0.000 1.311 132 G CA -0.110 45.053 45.100 0.105 0.000 0.915 132 G HN 1.873 nan 8.290 nan 0.000 0.528 133 G N -1.885 106.967 108.800 0.087 0.000 2.402 133 G HA2 0.534 4.494 3.960 0.000 0.000 0.666 133 G HA3 0.534 4.494 3.960 0.000 0.000 0.666 133 G C 0.453 175.380 174.900 0.046 0.000 1.402 133 G CA 0.575 45.723 45.100 0.079 0.000 0.920 133 G HN 2.150 nan 8.290 nan 0.000 0.651 134 R N -0.174 120.346 120.500 0.034 0.000 2.235 134 R HA 0.014 4.354 4.340 0.000 0.000 0.213 134 R C 1.866 178.177 176.300 0.018 0.000 1.059 134 R CA 1.906 58.018 56.100 0.020 0.000 0.997 134 R CB -0.124 30.184 30.300 0.015 0.000 0.884 134 R HN 0.625 nan 8.270 nan 0.000 0.462 135 E N 0.744 120.958 120.200 0.024 0.000 2.338 135 E HA -0.161 4.189 4.350 0.000 0.000 0.197 135 E C 0.151 176.756 176.600 0.008 0.000 1.007 135 E CA 0.816 57.225 56.400 0.016 0.000 0.849 135 E CB -0.164 29.547 29.700 0.019 0.000 0.774 135 E HN 0.428 nan 8.360 nan 0.000 0.506 136 N N 0.844 119.550 118.700 0.009 0.000 2.204 136 N HA 0.137 4.877 4.740 0.000 0.000 0.219 136 N C -0.413 175.098 175.510 0.002 0.000 1.151 136 N CA -0.080 52.971 53.050 0.002 0.000 0.867 136 N CB 0.423 38.909 38.487 -0.002 0.000 1.043 136 N HN 0.134 nan 8.380 nan 0.000 0.516 137 R N -0.307 120.195 120.500 0.004 0.000 3.641 137 R HA -0.169 4.171 4.340 0.000 0.000 0.286 137 R C -0.401 175.899 176.300 0.001 0.000 1.153 137 R CA 0.760 56.861 56.100 0.002 0.000 0.775 137 R CB -1.909 28.391 30.300 -0.001 0.000 1.215 137 R HN 0.288 nan 8.270 nan 0.000 0.474 138 M N 0.307 119.911 119.600 0.005 0.000 2.598 138 M HA 0.479 4.959 4.480 0.000 0.000 0.317 138 M C -2.039 174.266 176.300 0.009 0.000 1.179 138 M CA -2.237 53.065 55.300 0.004 0.000 0.936 138 M CB 2.166 34.769 32.600 0.006 0.000 1.713 138 M HN -0.216 nan 8.290 nan 0.000 0.460 139 P HA 0.198 nan 4.420 nan 0.000 0.274 139 P C -0.953 176.355 177.300 0.015 0.000 1.256 139 P CA -0.392 62.710 63.100 0.003 0.000 0.795 139 P CB 0.437 32.131 31.700 -0.009 0.000 1.038 140 I N 1.189 121.767 120.570 0.013 0.000 2.452 140 I HA 0.186 4.356 4.170 0.000 0.000 0.287 140 I C 0.600 176.725 176.117 0.013 0.000 1.079 140 I CA 0.132 61.442 61.300 0.017 0.000 1.387 140 I CB -0.956 37.043 38.000 -0.003 0.000 1.404 140 I HN 0.207 nan 8.210 nan 0.000 0.522 141 L N 6.932 128.169 121.223 0.023 0.000 2.386 141 L HA 0.526 4.866 4.340 0.000 0.000 0.271 141 L C -0.074 176.815 176.870 0.030 0.000 0.993 141 L CA -0.724 54.124 54.840 0.014 0.000 0.819 141 L CB 2.574 44.633 42.059 -0.000 0.000 1.294 141 L HN 0.351 nan 8.230 nan 0.000 0.414 142 I N 1.745 122.335 120.570 0.034 0.000 2.517 142 I HA -0.005 4.165 4.170 0.000 0.000 0.285 142 I C 1.121 177.262 176.117 0.040 0.000 1.106 142 I CA 0.441 61.769 61.300 0.047 0.000 1.402 142 I CB 1.283 39.318 38.000 0.059 0.000 1.399 142 I HN 0.798 nan 8.210 nan 0.000 0.535 143 S N 4.643 120.368 115.700 0.042 0.000 2.506 143 S HA 0.211 4.681 4.470 0.000 0.000 0.219 143 S C 0.376 174.971 174.600 -0.009 0.000 1.031 143 S CA -0.275 57.938 58.200 0.022 0.000 0.911 143 S CB 0.364 63.584 63.200 0.035 0.000 0.812 143 S HN 0.653 nan 8.310 nan 0.000 0.497 144 K N 0.368 120.763 120.400 -0.009 0.000 2.542 144 K HA 0.588 4.908 4.320 0.000 0.000 0.259 144 K C -2.173 174.401 176.600 -0.043 0.000 0.932 144 K CA -0.681 55.542 56.287 -0.108 0.000 0.820 144 K CB 1.698 34.028 32.500 -0.283 0.000 1.345 144 K HN 0.209 nan 8.250 nan 0.000 0.432 145 I N 4.423 124.948 120.570 -0.075 0.000 2.382 145 I HA 0.309 4.479 4.170 0.000 0.000 0.286 145 I C -0.801 175.307 176.117 -0.016 0.000 1.002 145 I CA -0.792 60.528 61.300 0.034 0.000 1.135 145 I CB 0.900 38.925 38.000 0.042 0.000 1.288 145 I HN 0.454 nan 8.210 nan 0.000 0.448 146 F N 7.371 127.329 119.950 0.013 0.000 2.467 146 F HA 0.285 4.812 4.527 -0.000 0.000 0.362 146 F C -1.825 173.980 175.800 0.009 0.000 1.090 146 F CA -2.084 55.922 58.000 0.011 0.000 1.202 146 F CB 0.131 39.136 39.000 0.010 0.000 1.113 146 F HN 0.235 nan 8.300 nan 0.000 0.541 147 P HA 0.141 nan 4.420 nan 0.000 0.264 147 P C 0.752 178.109 177.300 0.095 0.000 1.193 147 P CA 0.782 63.933 63.100 0.084 0.000 0.763 147 P CB 0.613 32.343 31.700 0.050 0.000 0.810 148 G N 1.804 110.645 108.800 0.067 0.000 2.205 148 G HA2 -0.248 3.712 3.960 0.000 0.000 0.261 148 G HA3 -0.248 3.712 3.960 0.000 0.000 0.261 148 G C 0.126 175.056 174.900 0.050 0.000 0.980 148 G CA -0.045 45.086 45.100 0.051 0.000 0.632 148 G HN 0.446 nan 8.290 nan 0.000 0.533 149 L N -0.622 120.644 121.223 0.072 0.000 2.657 149 L HA 0.672 5.012 4.340 0.000 0.000 0.240 149 L C 2.397 179.292 176.870 0.042 0.000 1.151 149 L CA -0.278 54.592 54.840 0.049 0.000 0.831 149 L CB 0.125 42.214 42.059 0.050 0.000 1.539 149 L HN 0.130 nan 8.230 nan 0.000 0.511 150 A N 0.262 123.096 122.820 0.024 0.000 1.873 150 A HA -0.213 4.107 4.320 0.000 0.000 0.218 150 A C 2.255 179.857 177.584 0.030 0.000 1.193 150 A CA 2.247 54.295 52.037 0.019 0.000 0.629 150 A CB -1.084 17.919 19.000 0.006 0.000 0.826 150 A HN 0.849 nan 8.150 nan 0.000 0.447 151 A N -0.624 122.223 122.820 0.045 0.000 1.930 151 A HA -0.150 4.170 4.320 0.000 0.000 0.217 151 A C 1.849 179.461 177.584 0.047 0.000 1.175 151 A CA 2.105 54.171 52.037 0.048 0.000 0.627 151 A CB -0.674 18.365 19.000 0.065 0.000 0.815 151 A HN 0.534 nan 8.150 nan 0.000 0.443 152 D N -0.452 119.983 120.400 0.058 0.000 2.117 152 D HA -0.171 4.469 4.640 0.000 0.000 0.197 152 D C 2.113 178.432 176.300 0.031 0.000 0.987 152 D CA 1.590 55.618 54.000 0.048 0.000 0.829 152 D CB -0.210 40.626 40.800 0.060 0.000 0.961 152 D HN 0.579 nan 8.370 nan 0.000 0.460 153 Q N -0.393 119.425 119.800 0.030 0.000 2.291 153 Q HA -0.095 4.245 4.340 0.000 0.000 0.205 153 Q C 2.172 178.181 176.000 0.015 0.000 0.970 153 Q CA 1.204 57.019 55.803 0.020 0.000 0.876 153 Q CB -0.096 28.653 28.738 0.018 0.000 0.935 153 Q HN 0.351 nan 8.270 nan 0.000 0.455 154 S N 0.374 116.084 115.700 0.017 0.000 2.419 154 S HA -0.160 4.310 4.470 0.000 0.000 0.233 154 S C 1.027 175.633 174.600 0.010 0.000 1.016 154 S CA 0.500 58.709 58.200 0.014 0.000 0.974 154 S CB 0.038 63.248 63.200 0.017 0.000 0.786 154 S HN 0.294 nan 8.310 nan 0.000 0.492 155 R N -0.519 119.988 120.500 0.012 0.000 4.016 155 R HA -0.197 4.143 4.340 0.000 0.000 0.385 155 R C 0.954 177.255 176.300 0.001 0.000 1.158 155 R CA 1.080 57.183 56.100 0.005 0.000 1.117 155 R CB -2.371 27.930 30.300 0.001 0.000 1.635 155 R HN 0.740 nan 8.270 nan 0.000 0.560 156 A N -0.076 122.747 122.820 0.006 0.000 2.382 156 A HA 0.427 4.747 4.320 0.000 0.000 0.228 156 A C 0.760 178.349 177.584 0.009 0.000 1.217 156 A CA -0.104 51.936 52.037 0.004 0.000 0.923 156 A CB 0.667 19.671 19.000 0.006 0.000 0.979 156 A HN 0.066 nan 8.150 nan 0.000 0.515 157 L N 0.503 121.738 121.223 0.019 0.000 2.330 157 L HA 0.591 4.931 4.340 0.000 0.000 0.271 157 L C -0.149 176.743 176.870 0.036 0.000 1.013 157 L CA -0.899 53.962 54.840 0.035 0.000 0.816 157 L CB 1.741 43.827 42.059 0.045 0.000 1.287 157 L HN 0.204 nan 8.230 nan 0.000 0.435 158 R N 1.770 122.309 120.500 0.066 0.000 2.750 158 R HA 0.525 4.865 4.340 0.000 0.000 0.281 158 R C -1.081 175.300 176.300 0.135 0.000 0.972 158 R CA -1.107 55.043 56.100 0.084 0.000 0.912 158 R CB 2.016 32.356 30.300 0.067 0.000 1.187 158 R HN 0.463 nan 8.270 nan 0.000 0.464 159 L N 1.668 122.960 121.223 0.116 0.000 2.559 159 L HA -0.019 4.321 4.340 0.000 0.000 0.274 159 L C 1.236 178.212 176.870 0.178 0.000 1.205 159 L CA 1.445 56.350 54.840 0.108 0.000 0.907 159 L CB 0.388 42.490 42.059 0.071 0.000 1.153 159 L HN 1.121 nan 8.230 nan 0.000 0.490 160 G N 1.919 110.774 108.800 0.090 0.000 2.175 160 G HA2 -0.229 3.731 3.960 0.000 0.000 0.244 160 G HA3 -0.229 3.731 3.960 0.000 0.000 0.244 160 G C 0.113 174.982 174.900 -0.052 0.000 0.982 160 G CA -0.244 44.850 45.100 -0.010 0.000 0.641 160 G HN 0.616 nan 8.290 nan 0.000 0.527 161 D N 1.270 121.745 120.400 0.126 0.000 2.455 161 D HA 0.511 5.151 4.640 0.000 0.000 0.241 161 D C 0.806 177.125 176.300 0.031 0.000 1.138 161 D CA 1.070 55.142 54.000 0.121 0.000 0.877 161 D CB 1.193 42.080 40.800 0.145 0.000 1.187 161 D HN 0.725 nan 8.370 nan 0.000 0.451 162 A N 3.375 126.200 122.820 0.009 0.000 2.328 162 A HA 0.419 4.739 4.320 0.000 0.000 0.284 162 A C 0.287 177.881 177.584 0.018 0.000 1.160 162 A CA -0.551 51.486 52.037 -0.000 0.000 0.818 162 A CB 0.208 19.197 19.000 -0.017 0.000 1.087 162 A HN 0.568 nan 8.150 nan 0.000 0.504 163 I N 3.960 124.539 120.570 0.014 0.000 2.291 163 I HA 0.100 4.271 4.170 0.000 0.000 0.292 163 I C 0.691 176.812 176.117 0.007 0.000 1.064 163 I CA 0.006 61.314 61.300 0.014 0.000 1.269 163 I CB 0.855 38.861 38.000 0.009 0.000 1.418 163 I HN 0.705 nan 8.210 nan 0.000 0.485 164 L N 4.620 125.849 121.223 0.010 0.000 2.209 164 L HA 0.090 4.430 4.340 0.000 0.000 0.207 164 L C 0.799 177.672 176.870 0.004 0.000 1.094 164 L CA 0.488 55.332 54.840 0.007 0.000 0.790 164 L CB -0.239 41.826 42.059 0.009 0.000 0.932 164 L HN 0.766 nan 8.230 nan 0.000 0.447 165 S N -1.820 113.882 115.700 0.005 0.000 2.587 165 S HA 0.548 5.018 4.470 0.000 0.000 0.269 165 S C -1.190 173.412 174.600 0.002 0.000 1.154 165 S CA -0.790 57.411 58.200 0.002 0.000 0.824 165 S CB 2.476 65.678 63.200 0.003 0.000 1.118 165 S HN -0.184 nan 8.310 nan 0.000 0.462 166 V N 1.968 121.882 119.914 -0.001 0.000 2.567 166 V HA 0.587 4.707 4.120 0.000 0.000 0.298 166 V C -0.793 175.300 176.094 -0.002 0.000 1.047 166 V CA -0.395 61.905 62.300 -0.001 0.000 0.880 166 V CB 0.867 32.687 31.823 -0.005 0.000 1.009 166 V HN 1.079 nan 8.190 nan 0.000 0.429 167 N N 4.886 123.586 118.700 -0.000 0.000 2.725 167 N HA -0.188 4.552 4.740 0.000 0.000 0.251 167 N C 1.125 176.634 175.510 -0.001 0.000 1.031 167 N CA 2.096 55.146 53.050 -0.001 0.000 0.720 167 N CB -1.150 37.336 38.487 -0.002 0.000 0.930 167 N HN 1.863 nan 8.380 nan 0.000 0.543 168 G N -2.775 106.025 108.800 -0.000 0.000 2.205 168 G HA2 -0.328 3.632 3.960 0.000 0.000 0.261 168 G HA3 -0.328 3.632 3.960 0.000 0.000 0.261 168 G C 0.270 175.170 174.900 -0.001 0.000 0.980 168 G CA 0.671 45.771 45.100 -0.000 0.000 0.632 168 G HN 0.542 nan 8.290 nan 0.000 0.533 169 T N 1.617 116.170 114.554 -0.002 0.000 2.749 169 T HA 0.459 4.809 4.350 0.000 0.000 0.295 169 T C -0.261 174.437 174.700 -0.003 0.000 0.936 169 T CA 0.137 62.235 62.100 -0.003 0.000 1.060 169 T CB 1.622 70.487 68.868 -0.006 0.000 0.904 169 T HN 0.310 nan 8.240 nan 0.000 0.500 170 D N 2.776 123.175 120.400 -0.002 0.000 2.264 170 D HA 0.178 4.818 4.640 0.000 0.000 0.250 170 D C 0.427 176.726 176.300 -0.003 0.000 1.113 170 D CA -0.439 53.560 54.000 -0.001 0.000 0.871 170 D CB 0.779 41.579 40.800 -0.000 0.000 1.167 170 D HN 0.415 nan 8.370 nan 0.000 0.447 171 L N 3.601 124.822 121.223 -0.003 0.000 2.808 171 L HA 0.268 4.608 4.340 0.000 0.000 0.246 171 L C 2.048 178.917 176.870 -0.001 0.000 1.153 171 L CA -0.241 54.597 54.840 -0.005 0.000 0.956 171 L CB 0.255 42.309 42.059 -0.008 0.000 1.270 171 L HN 0.251 nan 8.230 nan 0.000 0.528 172 R N 0.279 120.779 120.500 0.000 0.000 2.148 172 R HA -0.068 4.272 4.340 0.000 0.000 0.227 172 R C 1.063 177.365 176.300 0.002 0.000 1.103 172 R CA 1.019 57.120 56.100 0.001 0.000 0.983 172 R CB 0.068 30.369 30.300 0.001 0.000 0.874 172 R HN 0.412 nan 8.270 nan 0.000 0.451 173 Q N -0.534 119.268 119.800 0.003 0.000 2.141 173 Q HA 0.299 4.639 4.340 0.000 0.000 0.248 173 Q C -0.890 175.114 176.000 0.006 0.000 0.834 173 Q CA -0.385 55.421 55.803 0.005 0.000 1.096 173 Q CB 1.869 30.609 28.738 0.004 0.000 1.189 173 Q HN 0.164 nan 8.270 nan 0.000 0.471 174 A N 1.212 124.035 122.820 0.005 0.000 2.351 174 A HA 0.414 4.734 4.320 0.000 0.000 0.257 174 A C 0.697 178.290 177.584 0.016 0.000 1.087 174 A CA -0.211 51.829 52.037 0.004 0.000 0.798 174 A CB 0.377 19.374 19.000 -0.006 0.000 1.033 174 A HN 0.264 nan 8.150 nan 0.000 0.488 175 T N -1.184 113.382 114.554 0.021 0.000 2.788 175 T HA 0.228 4.578 4.350 0.000 0.000 0.287 175 T C 1.064 175.800 174.700 0.060 0.000 1.007 175 T CA 0.670 62.798 62.100 0.047 0.000 1.005 175 T CB 0.343 69.239 68.868 0.047 0.000 1.012 175 T HN 0.736 nan 8.240 nan 0.000 0.530 176 H N 0.486 119.558 119.070 0.003 0.000 2.289 176 H HA -0.105 4.451 4.556 0.000 0.000 0.296 176 H C 2.070 177.402 175.328 0.006 0.000 1.091 176 H CA 2.903 58.954 56.048 0.005 0.000 1.274 176 H CB -0.638 29.128 29.762 0.006 0.000 1.364 176 H HN 0.712 nan 8.280 nan 0.000 0.490 177 D N -0.635 119.822 120.400 0.094 0.000 2.144 177 D HA -0.143 4.497 4.640 0.000 0.000 0.199 177 D C 2.275 178.563 176.300 -0.019 0.000 0.984 177 D CA 1.264 55.283 54.000 0.032 0.000 0.834 177 D CB -0.176 40.661 40.800 0.063 0.000 0.955 177 D HN 0.630 nan 8.370 nan 0.000 0.465 178 Q N -0.086 119.708 119.800 -0.011 0.000 2.084 178 Q HA -0.060 4.280 4.340 0.000 0.000 0.202 178 Q C 2.647 178.621 176.000 -0.042 0.000 0.978 178 Q CA 1.398 57.190 55.803 -0.018 0.000 0.844 178 Q CB -0.276 28.459 28.738 -0.006 0.000 0.898 178 Q HN 0.468 nan 8.270 nan 0.000 0.426 179 A N 0.325 123.105 122.820 -0.067 0.000 1.902 179 A HA -0.156 4.165 4.320 0.000 0.000 0.217 179 A C 2.338 179.856 177.584 -0.111 0.000 1.181 179 A CA 1.413 53.397 52.037 -0.088 0.000 0.623 179 A CB -0.767 18.167 19.000 -0.111 0.000 0.818 179 A HN 0.218 nan 8.150 nan 0.000 0.443 180 V N -0.012 119.806 119.914 -0.160 0.000 2.295 180 V HA -0.272 3.848 4.120 0.000 0.000 0.246 180 V C 2.784 178.837 176.094 -0.067 0.000 1.049 180 V CA 2.106 64.326 62.300 -0.134 0.000 1.024 180 V CB -0.738 31.000 31.823 -0.142 0.000 0.648 180 V HN 0.545 nan 8.190 nan 0.000 0.447 181 Q N -0.163 119.607 119.800 -0.049 0.000 2.046 181 Q HA -0.106 4.234 4.340 0.000 0.000 0.200 181 Q C 2.463 178.447 176.000 -0.027 0.000 0.975 181 Q CA 1.932 57.717 55.803 -0.029 0.000 0.836 181 Q CB -0.838 27.889 28.738 -0.019 0.000 0.896 181 Q HN 0.636 nan 8.270 nan 0.000 0.428 182 A N 0.849 123.651 122.820 -0.029 0.000 1.908 182 A HA -0.162 4.158 4.320 0.000 0.000 0.218 182 A C 2.279 179.849 177.584 -0.023 0.000 1.181 182 A CA 1.321 53.345 52.037 -0.023 0.000 0.627 182 A CB -0.751 18.236 19.000 -0.022 0.000 0.818 182 A HN 0.314 nan 8.150 nan 0.000 0.445 183 L N -1.077 120.128 121.223 -0.030 0.000 2.072 183 L HA -0.131 4.209 4.340 0.000 0.000 0.205 183 L C 2.524 179.380 176.870 -0.023 0.000 1.079 183 L CA 1.504 56.329 54.840 -0.025 0.000 0.752 183 L CB -0.358 41.682 42.059 -0.031 0.000 0.906 183 L HN 0.299 nan 8.230 nan 0.000 0.436 184 K N -0.397 119.987 120.400 -0.027 0.000 2.209 184 K HA -0.084 4.236 4.320 0.000 0.000 0.204 184 K C 1.509 178.098 176.600 -0.018 0.000 1.048 184 K CA 0.802 57.075 56.287 -0.023 0.000 0.940 184 K CB 0.134 32.620 32.500 -0.024 0.000 0.729 184 K HN 0.082 nan 8.250 nan 0.000 0.451 185 R N -0.692 119.798 120.500 -0.017 0.000 2.509 185 R HA 0.216 4.556 4.340 0.000 0.000 0.300 185 R C 1.112 177.405 176.300 -0.011 0.000 0.985 185 R CA 0.096 56.188 56.100 -0.013 0.000 1.092 185 R CB 0.512 30.805 30.300 -0.012 0.000 1.237 185 R HN 0.079 nan 8.270 nan 0.000 0.546 186 A N 0.708 123.521 122.820 -0.011 0.000 2.172 186 A HA 0.287 4.607 4.320 0.000 0.000 0.216 186 A C 0.960 178.540 177.584 -0.007 0.000 1.154 186 A CA 1.101 53.132 52.037 -0.009 0.000 0.701 186 A CB -0.104 18.890 19.000 -0.009 0.000 0.789 186 A HN 0.408 nan 8.150 nan 0.000 0.465 187 G N -2.254 106.541 108.800 -0.008 0.000 2.592 187 G HA2 -0.009 3.951 3.960 0.000 0.000 0.684 187 G HA3 -0.009 3.951 3.960 0.000 0.000 0.684 187 G C 0.337 175.232 174.900 -0.008 0.000 1.291 187 G CA 0.347 45.442 45.100 -0.007 0.000 0.891 187 G HN 0.661 nan 8.290 nan 0.000 0.544 188 K N -0.243 120.153 120.400 -0.007 0.000 2.217 188 K HA 0.126 4.446 4.320 0.000 0.000 0.202 188 K C 1.011 177.608 176.600 -0.005 0.000 1.051 188 K CA 2.249 58.532 56.287 -0.007 0.000 0.952 188 K CB -0.283 32.213 32.500 -0.007 0.000 0.736 188 K HN 0.825 nan 8.250 nan 0.000 0.453 189 E N 0.038 120.236 120.200 -0.004 0.000 2.199 189 E HA 0.409 4.759 4.350 0.000 0.000 0.265 189 E C -1.105 175.494 176.600 -0.001 0.000 0.882 189 E CA -0.784 55.615 56.400 -0.002 0.000 0.759 189 E CB 2.018 31.718 29.700 -0.001 0.000 1.148 189 E HN 0.187 nan 8.360 nan 0.000 0.412 190 V N 2.469 122.383 119.914 -0.000 0.000 2.680 190 V HA 0.631 4.751 4.120 0.000 0.000 0.309 190 V C -1.123 174.973 176.094 0.003 0.000 1.052 190 V CA -1.068 61.233 62.300 0.001 0.000 0.908 190 V CB 1.509 33.332 31.823 0.000 0.000 1.001 190 V HN 0.646 nan 8.190 nan 0.000 0.431 191 L N 5.437 126.662 121.223 0.003 0.000 2.280 191 L HA 0.646 4.986 4.340 0.000 0.000 0.287 191 L C -0.628 176.246 176.870 0.006 0.000 1.023 191 L CA -0.197 54.647 54.840 0.005 0.000 0.819 191 L CB 0.896 42.958 42.059 0.004 0.000 1.212 191 L HN 0.761 nan 8.230 nan 0.000 0.420 192 L N 4.473 125.702 121.223 0.009 0.000 2.295 192 L HA 0.505 4.845 4.340 0.000 0.000 0.285 192 L C 0.096 176.975 176.870 0.014 0.000 1.035 192 L CA -0.435 54.412 54.840 0.012 0.000 0.806 192 L CB 1.597 43.665 42.059 0.016 0.000 1.214 192 L HN 0.585 nan 8.230 nan 0.000 0.426 193 E N 3.509 123.717 120.200 0.014 0.000 2.146 193 E HA 0.479 4.829 4.350 0.000 0.000 0.282 193 E C -1.233 175.380 176.600 0.022 0.000 0.989 193 E CA -0.590 55.820 56.400 0.016 0.000 0.799 193 E CB 1.515 31.223 29.700 0.013 0.000 1.088 193 E HN 0.435 nan 8.360 nan 0.000 0.397 194 V N 1.406 121.338 119.914 0.030 0.000 2.962 194 V HA 0.706 4.826 4.120 0.000 0.000 0.313 194 V C -1.020 175.107 176.094 0.056 0.000 1.099 194 V CA -0.996 61.329 62.300 0.043 0.000 0.971 194 V CB 1.923 33.779 31.823 0.054 0.000 1.028 194 V HN 0.650 nan 8.190 nan 0.000 0.430 195 K N 2.699 123.138 120.400 0.066 0.000 2.535 195 K HA 0.524 4.844 4.320 0.000 0.000 0.250 195 K C -1.589 175.080 176.600 0.115 0.000 0.948 195 K CA -0.649 55.686 56.287 0.081 0.000 0.796 195 K CB 1.948 34.474 32.500 0.043 0.000 1.216 195 K HN 0.750 nan 8.250 nan 0.000 0.432 196 F N 5.296 125.248 119.950 0.004 0.000 2.484 196 F HA 0.334 4.861 4.527 0.000 0.000 0.360 196 F C -0.367 175.435 175.800 0.003 0.000 1.101 196 F CA -0.151 57.851 58.000 0.004 0.000 1.251 196 F CB 0.456 39.458 39.000 0.003 0.000 1.132 196 F HN 0.372 nan 8.300 nan 0.000 0.570 197 I N 7.215 127.315 120.570 -0.784 0.000 2.328 197 I HA 0.297 4.467 4.170 0.000 0.000 0.287 197 I C -0.106 175.499 176.117 -0.853 0.000 1.012 197 I CA -0.711 60.245 61.300 -0.572 0.000 1.195 197 I CB 0.996 38.794 38.000 -0.337 0.000 1.350 197 I HN 0.457 nan 8.210 nan 0.000 0.464 198 R N 5.045 125.304 120.500 -0.402 0.000 2.351 198 R HA 0.077 4.417 4.340 0.000 0.000 0.318 198 R C 0.082 176.303 176.300 -0.132 0.000 1.055 198 R CA -0.132 55.875 56.100 -0.155 0.000 0.968 198 R CB 0.413 30.744 30.300 0.051 0.000 0.974 198 R HN 0.535 nan 8.270 nan 0.000 0.439 199 E N 2.999 123.132 120.200 -0.112 0.000 2.257 199 E HA 0.106 4.456 4.350 0.000 0.000 0.278 199 E C -1.039 175.550 176.600 -0.019 0.000 1.049 199 E CA -0.281 56.081 56.400 -0.064 0.000 0.876 199 E CB 0.763 30.433 29.700 -0.050 0.000 1.035 199 E HN 0.202 nan 8.360 nan 0.000 0.419 200 V N 6.218 126.120 119.914 -0.020 0.000 2.407 200 V HA 0.258 4.378 4.120 0.000 0.000 0.291 200 V C -0.412 175.677 176.094 -0.009 0.000 1.018 200 V CA -1.009 61.288 62.300 -0.006 0.000 0.842 200 V CB 1.567 33.387 31.823 -0.004 0.000 0.996 200 V HN 0.688 nan 8.190 nan 0.000 0.426 201 N N 3.052 121.749 118.700 -0.005 0.000 2.421 201 N HA 0.525 5.265 4.740 0.000 0.000 0.285 201 N C -0.171 175.337 175.510 -0.003 0.000 1.027 201 N CA -0.255 52.791 53.050 -0.005 0.000 0.918 201 N CB 2.408 40.892 38.487 -0.004 0.000 1.152 201 N HN 0.772 nan 8.380 nan 0.000 0.485 202 T N -1.983 112.568 114.554 -0.004 0.000 2.841 202 T HA 0.367 4.717 4.350 0.000 0.000 0.283 202 T C -0.027 174.671 174.700 -0.003 0.000 1.000 202 T CA -0.734 61.364 62.100 -0.002 0.000 0.977 202 T CB 1.153 70.020 68.868 -0.002 0.000 0.979 202 T HN 0.033 nan 8.240 nan 0.000 0.446 203 V N 4.309 124.222 119.914 -0.002 0.000 2.470 203 V HA 0.467 4.587 4.120 0.000 0.000 0.276 203 V C 0.791 176.884 176.094 -0.002 0.000 1.040 203 V CA -0.019 62.280 62.300 -0.002 0.000 1.008 203 V CB 0.141 31.963 31.823 -0.001 0.000 0.990 203 V HN 0.951 nan 8.190 nan 0.000 0.477 204 V N 0.000 119.913 119.914 -0.002 0.000 2.409 204 V HA 0.000 4.120 4.120 0.000 0.000 0.244 204 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 204 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556