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 1rdj_1_1 DATA FIRST_RESID 115 DATA SEQUENCE KYFMSSVRRM PLNRAKALcS ELQGTVATPR NAEENRAIQN VAKDVAFLGI DATA SEQUENCE TDQRTENVFE DLTGNRVRYT NWNEGEPNNV GSGENcVVLL TNGKWNDVPc DATA SEQUENCE SDSFLVVcEF S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 115 K HA 0.000 nan 4.320 nan 0.000 0.191 115 K C 0.000 176.014 176.600 -0.977 0.000 0.988 115 K CA 0.000 55.833 56.287 -0.756 0.000 0.838 115 K CB 0.000 32.081 32.500 -0.698 0.000 1.064 116 Y N 1.283 121.321 120.300 -0.437 0.000 2.364 116 Y HA 0.582 5.131 4.550 -0.001 0.000 0.340 116 Y C -0.516 175.191 175.900 -0.322 0.000 0.975 116 Y CA -0.824 57.109 58.100 -0.278 0.000 1.089 116 Y CB 1.017 39.458 38.460 -0.031 0.000 1.192 116 Y HN 0.304 nan 8.280 nan 0.000 0.454 117 F N 3.256 123.369 119.950 0.273 0.000 2.482 117 F HA 0.710 5.235 4.527 -0.003 0.000 0.331 117 F C -0.273 175.653 175.800 0.211 0.000 1.115 117 F CA -1.113 57.008 58.000 0.202 0.000 0.955 117 F CB 1.537 40.597 39.000 0.100 0.000 1.136 117 F HN 0.266 nan 8.300 nan 0.000 0.452 118 M N 2.018 121.871 119.600 0.422 0.000 2.457 118 M HA 0.414 4.893 4.480 -0.002 0.000 0.300 118 M C -0.490 175.950 176.300 0.233 0.000 1.141 118 M CA -0.647 54.826 55.300 0.288 0.000 0.901 118 M CB 2.546 35.313 32.600 0.277 0.000 1.687 118 M HN 0.524 nan 8.290 nan 0.000 0.449 119 S N 1.054 116.850 115.700 0.159 0.000 2.565 119 S HA 0.676 5.144 4.470 -0.002 0.000 0.290 119 S C -0.132 174.533 174.600 0.108 0.000 1.150 119 S CA -0.660 57.614 58.200 0.122 0.000 1.058 119 S CB 1.111 64.364 63.200 0.087 0.000 1.032 119 S HN 0.743 nan 8.310 nan 0.000 0.510 120 S N 2.202 117.964 115.700 0.103 0.000 2.645 120 S HA 0.356 4.825 4.470 -0.002 0.000 0.266 120 S C 1.198 175.840 174.600 0.070 0.000 1.258 120 S CA -0.125 58.129 58.200 0.091 0.000 0.990 120 S CB 0.930 64.189 63.200 0.099 0.000 0.967 120 S HN 1.135 nan 8.310 nan 0.000 0.556 121 V N -2.112 117.836 119.914 0.058 0.000 3.263 121 V HA 0.387 4.505 4.120 -0.002 0.000 0.248 121 V C 0.704 176.823 176.094 0.041 0.000 1.145 121 V CA -0.171 62.156 62.300 0.045 0.000 1.107 121 V CB -0.873 30.972 31.823 0.036 0.000 0.797 121 V HN 0.712 nan 8.190 nan 0.000 0.467 122 R N 0.816 121.344 120.500 0.047 0.000 2.720 122 R HA 0.650 4.988 4.340 -0.002 0.000 0.272 122 R C -0.550 175.782 176.300 0.054 0.000 0.991 122 R CA -0.820 55.304 56.100 0.041 0.000 1.010 122 R CB 1.541 31.863 30.300 0.036 0.000 1.141 122 R HN 0.289 nan 8.270 nan 0.000 0.494 123 R N 1.844 122.367 120.500 0.038 0.000 2.500 123 R HA 0.515 4.853 4.340 -0.002 0.000 0.277 123 R C 0.081 176.417 176.300 0.060 0.000 1.026 123 R CA -0.353 55.772 56.100 0.042 0.000 1.058 123 R CB 1.244 31.530 30.300 -0.025 0.000 1.078 123 R HN 0.637 nan 8.270 nan 0.000 0.509 124 M N -0.777 118.896 119.600 0.121 0.000 2.694 124 M HA 0.463 4.942 4.480 -0.002 0.000 0.276 124 M C -3.071 173.399 176.300 0.283 0.000 1.167 124 M CA -2.348 53.037 55.300 0.141 0.000 0.849 124 M CB 2.319 34.991 32.600 0.120 0.000 1.705 124 M HN 0.173 nan 8.290 nan 0.000 0.504 125 P HA 0.204 nan 4.420 nan 0.000 0.274 125 P C 0.548 177.885 177.300 0.061 0.000 1.256 125 P CA -0.570 62.684 63.100 0.257 0.000 0.795 125 P CB 0.614 32.382 31.700 0.114 0.000 1.038 126 L N 1.904 122.951 121.223 -0.294 0.000 2.042 126 L HA -0.230 4.108 4.340 -0.002 0.000 0.210 126 L C 1.639 178.342 176.870 -0.279 0.000 1.076 126 L CA 2.125 56.563 54.840 -0.669 0.000 0.749 126 L CB -1.141 40.456 42.059 -0.770 0.000 0.893 126 L HN 0.326 nan 8.230 nan 0.000 0.432 127 N N -1.014 117.600 118.700 -0.142 0.000 2.104 127 N HA -0.245 4.493 4.740 -0.002 0.000 0.190 127 N C 1.939 177.419 175.510 -0.049 0.000 1.024 127 N CA 1.291 54.293 53.050 -0.080 0.000 0.853 127 N CB -0.214 38.247 38.487 -0.043 0.000 1.008 127 N HN 0.328 nan 8.380 nan 0.000 0.424 128 R N 0.910 121.395 120.500 -0.024 0.000 2.090 128 R HA 0.023 4.362 4.340 -0.002 0.000 0.228 128 R C 2.136 178.443 176.300 0.012 0.000 1.110 128 R CA 1.053 57.157 56.100 0.007 0.000 0.973 128 R CB -0.093 30.226 30.300 0.032 0.000 0.869 128 R HN 0.153 nan 8.270 nan 0.000 0.440 129 A N 1.356 124.175 122.820 -0.002 0.000 1.902 129 A HA -0.166 4.153 4.320 -0.002 0.000 0.217 129 A C 1.958 179.532 177.584 -0.016 0.000 1.181 129 A CA 1.497 53.544 52.037 0.017 0.000 0.623 129 A CB -0.349 18.655 19.000 0.007 0.000 0.818 129 A HN 0.306 nan 8.150 nan 0.000 0.443 130 K N -0.460 119.901 120.400 -0.065 0.000 2.057 130 K HA -0.098 4.220 4.320 -0.002 0.000 0.207 130 K C 2.334 178.921 176.600 -0.020 0.000 1.049 130 K CA 1.147 57.400 56.287 -0.057 0.000 0.931 130 K CB -0.336 32.119 32.500 -0.075 0.000 0.714 130 K HN 0.450 nan 8.250 nan 0.000 0.440 131 A N 1.465 124.278 122.820 -0.010 0.000 1.902 131 A HA -0.169 4.150 4.320 -0.002 0.000 0.217 131 A C 2.087 179.688 177.584 0.030 0.000 1.181 131 A CA 1.210 53.252 52.037 0.008 0.000 0.623 131 A CB -0.502 18.503 19.000 0.008 0.000 0.818 131 A HN 0.257 nan 8.150 nan 0.000 0.443 132 L N -0.016 121.231 121.223 0.040 0.000 1.994 132 L HA -0.164 4.174 4.340 -0.002 0.000 0.208 132 L C 2.470 179.399 176.870 0.098 0.000 1.071 132 L CA 2.436 57.317 54.840 0.068 0.000 0.745 132 L CB -1.035 41.070 42.059 0.077 0.000 0.892 132 L HN 0.463 nan 8.230 nan 0.000 0.431 133 c N -0.869 117.777 118.600 0.077 0.000 2.429 133 c HA -0.101 4.467 4.570 -0.002 0.000 0.277 133 c C 2.870 177.010 174.090 0.083 0.000 1.262 133 c CA 1.085 57.459 56.329 0.076 0.000 1.733 133 c CB -1.333 41.144 42.510 -0.055 0.000 2.010 133 c HN 0.645 nan 8.230 nan 0.000 0.483 134 S N 0.499 116.223 115.700 0.040 0.000 2.399 134 S HA -0.178 4.290 4.470 -0.002 0.000 0.231 134 S C 1.817 176.460 174.600 0.072 0.000 1.022 134 S CA 1.544 59.769 58.200 0.042 0.000 0.983 134 S CB -0.376 62.834 63.200 0.015 0.000 0.803 134 S HN 0.685 nan 8.310 nan 0.000 0.480 135 E N 1.536 121.782 120.200 0.077 0.000 2.118 135 E HA -0.059 4.290 4.350 -0.002 0.000 0.195 135 E C 1.125 177.779 176.600 0.090 0.000 0.992 135 E CA 1.051 57.493 56.400 0.070 0.000 0.804 135 E CB -0.211 29.525 29.700 0.060 0.000 0.741 135 E HN 0.465 nan 8.360 nan 0.000 0.458 136 L N 0.398 121.714 121.223 0.155 0.000 2.791 136 L HA 0.219 4.557 4.340 -0.002 0.000 0.239 136 L C -0.041 176.990 176.870 0.268 0.000 1.203 136 L CA 0.050 54.990 54.840 0.168 0.000 1.002 136 L CB -0.203 41.934 42.059 0.131 0.000 1.295 136 L HN 0.113 nan 8.230 nan 0.000 0.504 137 Q N -0.420 119.501 119.800 0.201 0.000 2.487 137 Q HA -0.179 4.160 4.340 -0.002 0.000 0.279 137 Q C 0.465 176.587 176.000 0.203 0.000 1.228 137 Q CA 0.516 56.419 55.803 0.166 0.000 0.873 137 Q CB -1.741 27.071 28.738 0.124 0.000 1.260 137 Q HN 0.671 nan 8.270 nan 0.000 0.471 138 G N -1.017 107.869 108.800 0.145 0.000 3.209 138 G HA2 0.780 4.739 3.960 -0.002 0.000 0.236 138 G HA3 0.780 4.739 3.960 -0.002 0.000 0.236 138 G C -0.920 173.836 174.900 -0.239 0.000 1.329 138 G CA 0.319 45.267 45.100 -0.253 0.000 1.015 138 G HN 0.039 nan 8.290 nan 0.000 0.571 139 T N -1.750 112.592 114.554 -0.353 0.000 2.841 139 T HA 0.458 4.807 4.350 -0.002 0.000 0.296 139 T C -0.724 173.863 174.700 -0.188 0.000 1.166 139 T CA -0.367 61.619 62.100 -0.191 0.000 1.007 139 T CB 1.486 70.282 68.868 -0.120 0.000 1.253 139 T HN 0.500 nan 8.240 nan 0.000 0.511 140 V N 3.041 122.890 119.914 -0.108 0.000 2.599 140 V HA 0.415 4.534 4.120 -0.002 0.000 0.300 140 V C 1.241 177.302 176.094 -0.056 0.000 1.034 140 V CA -0.179 62.079 62.300 -0.070 0.000 1.115 140 V CB 0.209 31.992 31.823 -0.066 0.000 0.934 140 V HN 1.093 nan 8.190 nan 0.000 0.485 141 A N 4.578 127.390 122.820 -0.014 0.000 2.567 141 A HA 0.343 4.662 4.320 -0.002 0.000 0.240 141 A C 0.624 178.179 177.584 -0.048 0.000 1.053 141 A CA 0.364 52.426 52.037 0.041 0.000 0.755 141 A CB -0.252 18.779 19.000 0.053 0.000 0.978 141 A HN 0.870 nan 8.150 nan 0.000 0.507 142 T N 6.159 120.718 114.554 0.009 0.000 2.934 142 T HA 0.483 4.831 4.350 -0.002 0.000 0.328 142 T C -2.775 171.949 174.700 0.039 0.000 1.068 142 T CA -0.794 61.285 62.100 -0.035 0.000 1.018 142 T CB 1.311 70.176 68.868 -0.006 0.000 1.009 142 T HN 0.582 nan 8.240 nan 0.000 0.471 143 P HA 0.254 nan 4.420 nan 0.000 0.271 143 P C 0.267 177.683 177.300 0.193 0.000 1.220 143 P CA -0.503 62.655 63.100 0.098 0.000 0.768 143 P CB 1.118 32.921 31.700 0.171 0.000 0.848 144 R N 2.181 122.716 120.500 0.058 0.000 2.312 144 R HA 0.162 4.500 4.340 -0.002 0.000 0.205 144 R C 0.384 176.560 176.300 -0.206 0.000 0.904 144 R CA 0.202 56.327 56.100 0.041 0.000 1.052 144 R CB -0.535 29.785 30.300 0.033 0.000 1.014 144 R HN 0.679 nan 8.270 nan 0.000 0.503 145 N N -2.872 115.474 118.700 -0.590 0.000 3.116 145 N HA 0.231 4.969 4.740 -0.002 0.000 0.244 145 N C 0.070 174.922 175.510 -1.096 0.000 1.485 145 N CA -0.124 52.312 53.050 -1.022 0.000 0.884 145 N CB 0.220 38.464 38.487 -0.404 0.000 1.415 145 N HN -0.212 nan 8.380 nan 0.000 0.524 146 A N -0.451 121.887 122.820 -0.803 0.000 2.019 146 A HA -0.129 4.189 4.320 -0.002 0.000 0.219 146 A C 1.440 178.922 177.584 -0.170 0.000 1.164 146 A CA 1.716 53.568 52.037 -0.309 0.000 0.644 146 A CB -0.856 18.081 19.000 -0.105 0.000 0.805 146 A HN 0.735 nan 8.150 nan 0.000 0.449 147 E N 0.113 120.212 120.200 -0.168 0.000 2.072 147 E HA -0.109 4.240 4.350 -0.002 0.000 0.190 147 E C 1.913 178.480 176.600 -0.056 0.000 0.982 147 E CA 1.427 57.779 56.400 -0.081 0.000 0.803 147 E CB -0.251 29.414 29.700 -0.059 0.000 0.755 147 E HN 0.753 nan 8.360 nan 0.000 0.453 148 E N 0.125 120.278 120.200 -0.078 0.000 2.152 148 E HA -0.135 4.214 4.350 -0.002 0.000 0.192 148 E C 1.796 178.296 176.600 -0.167 0.000 0.983 148 E CA 0.746 57.124 56.400 -0.038 0.000 0.818 148 E CB -0.093 29.634 29.700 0.045 0.000 0.758 148 E HN 0.159 nan 8.360 nan 0.000 0.467 149 N N 0.762 119.401 118.700 -0.101 0.000 2.120 149 N HA -0.200 4.538 4.740 -0.002 0.000 0.188 149 N C 1.849 177.330 175.510 -0.049 0.000 1.024 149 N CA 1.125 54.173 53.050 -0.004 0.000 0.852 149 N CB 0.097 38.689 38.487 0.175 0.000 1.003 149 N HN -0.107 nan 8.380 nan 0.000 0.424 150 R N 0.599 121.073 120.500 -0.043 0.000 2.081 150 R HA 0.104 4.442 4.340 -0.002 0.000 0.235 150 R C 1.886 178.158 176.300 -0.047 0.000 1.131 150 R CA 1.648 57.729 56.100 -0.031 0.000 0.960 150 R CB -0.991 29.299 30.300 -0.016 0.000 0.856 150 R HN 0.279 nan 8.270 nan 0.000 0.436 151 A N 0.428 123.212 122.820 -0.060 0.000 1.908 151 A HA -0.111 4.208 4.320 -0.002 0.000 0.218 151 A C 2.314 179.817 177.584 -0.135 0.000 1.181 151 A CA 1.746 53.767 52.037 -0.027 0.000 0.627 151 A CB -0.606 18.456 19.000 0.103 0.000 0.818 151 A HN 0.383 nan 8.150 nan 0.000 0.445 152 I N -0.895 119.449 120.570 -0.376 0.000 2.252 152 I HA -0.268 3.900 4.170 -0.002 0.000 0.245 152 I C 2.777 178.797 176.117 -0.162 0.000 1.102 152 I CA 1.580 62.634 61.300 -0.410 0.000 1.385 152 I CB -0.347 37.322 38.000 -0.551 0.000 1.064 152 I HN 0.510 nan 8.210 nan 0.000 0.414 153 Q N 1.115 120.848 119.800 -0.111 0.000 2.061 153 Q HA -0.248 4.091 4.340 -0.002 0.000 0.204 153 Q C 1.926 177.911 176.000 -0.025 0.000 0.984 153 Q CA 1.842 57.616 55.803 -0.049 0.000 0.846 153 Q CB 0.019 28.744 28.738 -0.022 0.000 0.902 153 Q HN 0.473 nan 8.270 nan 0.000 0.421 154 N N -0.079 118.611 118.700 -0.017 0.000 2.223 154 N HA -0.137 4.602 4.740 -0.002 0.000 0.185 154 N C 1.544 177.069 175.510 0.024 0.000 1.016 154 N CA 1.015 54.071 53.050 0.009 0.000 0.863 154 N CB -0.291 38.209 38.487 0.022 0.000 0.983 154 N HN 0.138 nan 8.380 nan 0.000 0.429 155 V N 0.363 120.294 119.914 0.029 0.000 2.788 155 V HA 0.228 4.346 4.120 -0.002 0.000 0.251 155 V C 0.529 176.648 176.094 0.042 0.000 1.068 155 V CA 0.462 62.797 62.300 0.058 0.000 1.090 155 V CB -0.515 31.374 31.823 0.110 0.000 0.710 155 V HN 0.234 nan 8.190 nan 0.000 0.467 156 A N 0.061 122.890 122.820 0.016 0.000 2.354 156 A HA 0.340 4.659 4.320 -0.002 0.000 0.281 156 A C 0.941 178.533 177.584 0.014 0.000 1.174 156 A CA -0.243 51.801 52.037 0.013 0.000 0.828 156 A CB 0.230 19.223 19.000 -0.012 0.000 1.099 156 A HN 0.470 nan 8.150 nan 0.000 0.516 157 K N 0.883 121.296 120.400 0.022 0.000 2.459 157 K HA 0.050 4.369 4.320 -0.002 0.000 0.193 157 K C -0.232 176.379 176.600 0.017 0.000 1.030 157 K CA 0.485 56.784 56.287 0.020 0.000 1.026 157 K CB 0.216 32.730 32.500 0.023 0.000 0.809 157 K HN 0.815 nan 8.250 nan 0.000 0.504 158 D N -1.295 119.115 120.400 0.017 0.000 2.692 158 D HA 0.087 4.726 4.640 -0.002 0.000 0.303 158 D C -1.069 175.236 176.300 0.009 0.000 1.278 158 D CA -0.680 53.331 54.000 0.019 0.000 0.852 158 D CB 1.595 42.413 40.800 0.030 0.000 1.375 158 D HN -0.343 nan 8.370 nan 0.000 0.453 159 V N 0.750 120.673 119.914 0.015 0.000 2.539 159 V HA 0.417 4.536 4.120 -0.002 0.000 0.300 159 V C 0.539 176.596 176.094 -0.061 0.000 1.019 159 V CA 0.669 62.946 62.300 -0.037 0.000 1.160 159 V CB -0.196 31.624 31.823 -0.005 0.000 0.901 159 V HN 0.598 nan 8.190 nan 0.000 0.481 160 A N 5.501 128.231 122.820 -0.149 0.000 2.435 160 A HA 0.825 5.143 4.320 -0.002 0.000 0.304 160 A C -0.785 176.677 177.584 -0.202 0.000 1.064 160 A CA -0.656 51.307 52.037 -0.124 0.000 0.727 160 A CB 0.894 19.875 19.000 -0.032 0.000 1.284 160 A HN 0.502 nan 8.150 nan 0.000 0.415 161 F N 0.684 120.578 119.950 -0.093 0.000 2.553 161 F HA 0.383 4.908 4.527 -0.003 0.000 0.356 161 F C 0.549 176.238 175.800 -0.186 0.000 1.142 161 F CA 0.519 58.433 58.000 -0.143 0.000 1.322 161 F CB 0.467 39.447 39.000 -0.034 0.000 1.126 161 F HN 0.347 nan 8.300 nan 0.000 0.599 162 L N 1.190 122.408 121.223 -0.009 0.000 2.319 162 L HA 0.500 4.838 4.340 -0.002 0.000 0.267 162 L C 0.792 177.585 176.870 -0.127 0.000 1.011 162 L CA -0.993 53.734 54.840 -0.188 0.000 0.818 162 L CB 1.739 43.498 42.059 -0.500 0.000 1.316 162 L HN 0.699 nan 8.230 nan 0.000 0.432 163 G N 2.874 111.597 108.800 -0.129 0.000 3.401 163 G HA2 0.447 4.405 3.960 -0.002 0.000 0.251 163 G HA3 0.447 4.405 3.960 -0.002 0.000 0.251 163 G C -0.230 174.622 174.900 -0.080 0.000 0.960 163 G CA 0.097 45.140 45.100 -0.094 0.000 1.900 163 G HN 0.326 nan 8.290 nan 0.000 0.645 164 I N 0.749 121.273 120.570 -0.077 0.000 2.619 164 I HA 0.536 4.705 4.170 -0.002 0.000 0.292 164 I C -0.170 176.025 176.117 0.130 0.000 1.100 164 I CA -0.732 60.575 61.300 0.012 0.000 1.043 164 I CB 2.854 40.804 38.000 -0.083 0.000 1.239 164 I HN 0.236 nan 8.210 nan 0.000 0.420 165 T N -0.100 114.566 114.554 0.188 0.000 2.821 165 T HA 0.388 4.737 4.350 -0.002 0.000 0.306 165 T C -1.068 173.637 174.700 0.007 0.000 1.313 165 T CA -0.708 61.493 62.100 0.170 0.000 1.012 165 T CB 2.104 70.998 68.868 0.043 0.000 1.298 165 T HN 0.659 nan 8.240 nan 0.000 0.502 166 D N 0.239 120.511 120.400 -0.214 0.000 2.696 166 D HA 0.143 4.782 4.640 -0.002 0.000 0.269 166 D C 1.090 177.252 176.300 -0.230 0.000 1.319 166 D CA -0.333 53.370 54.000 -0.496 0.000 0.826 166 D CB 0.793 40.880 40.800 -1.188 0.000 1.086 166 D HN 0.435 nan 8.370 nan 0.000 0.481 167 Q N 1.315 121.048 119.800 -0.113 0.000 2.119 167 Q HA -0.049 4.290 4.340 -0.002 0.000 0.201 167 Q C 1.861 177.820 176.000 -0.068 0.000 0.972 167 Q CA 1.637 57.399 55.803 -0.067 0.000 0.847 167 Q CB 0.032 28.748 28.738 -0.037 0.000 0.903 167 Q HN 0.274 nan 8.270 nan 0.000 0.433 168 R N -1.085 119.372 120.500 -0.071 0.000 2.062 168 R HA 0.059 4.398 4.340 -0.002 0.000 0.229 168 R C 0.138 176.400 176.300 -0.064 0.000 1.128 168 R CA 1.460 57.526 56.100 -0.056 0.000 0.960 168 R CB 0.177 30.451 30.300 -0.044 0.000 0.855 168 R HN 0.070 nan 8.270 nan 0.000 0.432 169 T N 0.555 115.053 114.554 -0.094 0.000 2.937 169 T HA 0.105 4.453 4.350 -0.002 0.000 0.297 169 T C -1.211 173.400 174.700 -0.148 0.000 0.991 169 T CA -0.763 61.281 62.100 -0.093 0.000 0.990 169 T CB 2.271 71.096 68.868 -0.070 0.000 0.991 169 T HN -0.015 nan 8.240 nan 0.000 0.440 170 E N 3.035 123.161 120.200 -0.123 0.000 2.529 170 E HA 0.012 4.360 4.350 -0.002 0.000 0.259 170 E C 0.996 177.499 176.600 -0.162 0.000 0.966 170 E CA 0.826 57.138 56.400 -0.147 0.000 0.937 170 E CB -0.058 29.593 29.700 -0.082 0.000 0.923 170 E HN 0.729 nan 8.360 nan 0.000 0.468 171 N N 2.075 120.623 118.700 -0.253 0.000 2.828 171 N HA -0.182 4.556 4.740 -0.002 0.000 0.248 171 N C -1.218 174.224 175.510 -0.114 0.000 1.044 171 N CA 0.617 53.584 53.050 -0.137 0.000 0.851 171 N CB -0.475 38.008 38.487 -0.007 0.000 1.136 171 N HN 0.215 nan 8.380 nan 0.000 0.572 172 V N 2.567 122.319 119.914 -0.270 0.000 2.284 172 V HA 0.401 4.520 4.120 -0.002 0.000 0.274 172 V C -0.190 175.775 176.094 -0.214 0.000 1.023 172 V CA -0.365 61.871 62.300 -0.106 0.000 0.808 172 V CB 0.278 32.062 31.823 -0.065 0.000 1.035 172 V HN 0.100 nan 8.190 nan 0.000 0.445 173 F N 4.017 124.052 119.950 0.142 0.000 2.420 173 F HA 0.523 5.048 4.527 -0.003 0.000 0.352 173 F C 0.826 176.699 175.800 0.123 0.000 1.108 173 F CA -0.223 57.880 58.000 0.171 0.000 1.162 173 F CB 0.990 40.181 39.000 0.317 0.000 1.118 173 F HN 0.599 nan 8.300 nan 0.000 0.510 174 E N 0.799 121.117 120.200 0.197 0.000 2.416 174 E HA 0.446 4.795 4.350 -0.002 0.000 0.273 174 E C -1.631 175.027 176.600 0.097 0.000 0.935 174 E CA -1.241 55.234 56.400 0.126 0.000 0.784 174 E CB 1.673 31.409 29.700 0.059 0.000 1.301 174 E HN 0.448 nan 8.360 nan 0.000 0.454 175 D N 0.692 121.132 120.400 0.066 0.000 2.414 175 D HA 0.020 4.659 4.640 -0.002 0.000 0.251 175 D C 1.014 177.320 176.300 0.011 0.000 1.252 175 D CA -0.518 53.500 54.000 0.031 0.000 0.999 175 D CB 0.509 41.323 40.800 0.024 0.000 1.093 175 D HN 0.531 nan 8.370 nan 0.000 0.515 176 L N -0.965 120.252 121.223 -0.011 0.000 2.622 176 L HA 0.001 4.339 4.340 -0.002 0.000 0.233 176 L C 1.587 178.448 176.870 -0.015 0.000 1.156 176 L CA 1.134 55.961 54.840 -0.021 0.000 0.866 176 L CB -0.873 41.163 42.059 -0.040 0.000 0.980 176 L HN 0.620 nan 8.230 nan 0.000 0.448 177 T N -4.720 109.830 114.554 -0.006 0.000 3.092 177 T HA 0.352 4.700 4.350 -0.002 0.000 0.258 177 T C 1.346 176.048 174.700 0.003 0.000 1.031 177 T CA 0.339 62.437 62.100 -0.003 0.000 0.925 177 T CB 0.858 69.725 68.868 -0.002 0.000 1.036 177 T HN 0.375 nan 8.240 nan 0.000 0.544 178 G N 1.819 110.623 108.800 0.007 0.000 2.176 178 G HA2 -0.233 3.725 3.960 -0.002 0.000 0.253 178 G HA3 -0.233 3.725 3.960 -0.002 0.000 0.253 178 G C -0.126 174.787 174.900 0.021 0.000 0.979 178 G CA -0.397 44.709 45.100 0.010 0.000 0.641 178 G HN 0.582 nan 8.290 nan 0.000 0.530 179 N N 0.745 119.462 118.700 0.028 0.000 2.430 179 N HA 0.261 5.000 4.740 -0.002 0.000 0.265 179 N C 0.521 176.067 175.510 0.060 0.000 1.100 179 N CA -0.345 52.729 53.050 0.039 0.000 0.961 179 N CB 1.036 39.545 38.487 0.038 0.000 1.075 179 N HN 0.434 nan 8.380 nan 0.000 0.478 180 R N 1.508 122.048 120.500 0.066 0.000 2.570 180 R HA 0.044 4.383 4.340 -0.002 0.000 0.277 180 R C 0.145 176.515 176.300 0.116 0.000 1.039 180 R CA -0.326 55.831 56.100 0.094 0.000 1.065 180 R CB 0.404 30.754 30.300 0.084 0.000 0.964 180 R HN 0.388 nan 8.270 nan 0.000 0.428 181 V N 2.522 122.533 119.914 0.162 0.000 2.649 181 V HA 0.291 4.409 4.120 -0.002 0.000 0.292 181 V C 0.702 176.896 176.094 0.166 0.000 1.055 181 V CA -0.349 62.056 62.300 0.175 0.000 1.023 181 V CB 1.740 33.698 31.823 0.224 0.000 0.992 181 V HN 0.883 nan 8.190 nan 0.000 0.480 182 R N 2.064 122.656 120.500 0.154 0.000 2.056 182 R HA 0.233 4.572 4.340 -0.002 0.000 0.215 182 R C 0.250 176.622 176.300 0.120 0.000 1.205 182 R CA 0.245 56.422 56.100 0.127 0.000 1.020 182 R CB -0.107 30.260 30.300 0.112 0.000 0.911 182 R HN 0.797 nan 8.270 nan 0.000 0.451 183 Y N 2.834 123.151 120.300 0.028 0.000 2.526 183 Y HA 0.080 4.629 4.550 -0.003 0.000 0.330 183 Y C -0.300 175.530 175.900 -0.118 0.000 1.156 183 Y CA 0.002 58.077 58.100 -0.041 0.000 1.419 183 Y CB 0.593 39.043 38.460 -0.018 0.000 1.250 183 Y HN 0.110 nan 8.280 nan 0.000 0.540 184 T N 2.327 116.186 114.554 -1.158 0.000 2.896 184 T HA 0.362 4.710 4.350 -0.002 0.000 0.297 184 T C -0.918 172.541 174.700 -2.069 0.000 1.108 184 T CA -1.117 60.004 62.100 -1.631 0.000 1.004 184 T CB 1.695 70.013 68.868 -0.916 0.000 1.159 184 T HN 0.578 nan 8.240 nan 0.000 0.499 185 N N 0.209 117.314 118.700 -2.658 0.000 2.646 185 N HA 0.246 4.984 4.740 -0.002 0.000 0.296 185 N C -1.617 173.148 175.510 -1.242 0.000 1.886 185 N CA -0.702 51.337 53.050 -1.685 0.000 0.855 185 N CB 0.135 37.762 38.487 -1.433 0.000 1.336 185 N HN 0.729 nan 8.380 nan 0.000 0.496 186 W N 1.031 121.912 121.300 -0.698 0.000 2.264 186 W HA 0.160 4.818 4.660 -0.002 0.000 0.331 186 W C 1.253 177.642 176.519 -0.218 0.000 1.364 186 W CA -0.467 56.682 57.345 -0.327 0.000 1.253 186 W CB 0.273 29.586 29.460 -0.245 0.000 1.215 186 W HN 0.232 nan 8.180 nan 0.000 0.561 187 N N 2.565 121.363 118.700 0.162 0.000 2.453 187 N HA -0.054 4.684 4.740 -0.002 0.000 0.253 187 N C 0.028 175.578 175.510 0.067 0.000 1.252 187 N CA 0.084 53.179 53.050 0.075 0.000 0.917 187 N CB 0.544 39.084 38.487 0.088 0.000 1.117 187 N HN 0.275 nan 8.380 nan 0.000 0.442 188 E N 0.960 121.174 120.200 0.024 0.000 2.465 188 E HA 0.144 4.493 4.350 -0.002 0.000 0.260 188 E C 0.953 177.555 176.600 0.004 0.000 0.980 188 E CA 1.147 57.551 56.400 0.007 0.000 0.927 188 E CB 0.022 29.720 29.700 -0.003 0.000 0.934 188 E HN 0.816 nan 8.360 nan 0.000 0.459 189 G N 3.139 111.929 108.800 -0.018 0.000 2.195 189 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.246 189 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.246 189 G C 0.114 174.975 174.900 -0.064 0.000 0.984 189 G CA 0.017 45.096 45.100 -0.034 0.000 0.633 189 G HN 0.440 nan 8.290 nan 0.000 0.525 190 E N 1.075 121.235 120.200 -0.067 0.000 2.212 190 E HA 0.543 4.892 4.350 -0.002 0.000 0.270 190 E C -2.544 173.752 176.600 -0.508 0.000 0.956 190 E CA -1.905 54.396 56.400 -0.166 0.000 0.825 190 E CB 2.102 31.842 29.700 0.067 0.000 1.167 190 E HN 0.242 nan 8.360 nan 0.000 0.400 191 P HA 0.167 nan 4.420 nan 0.000 0.285 191 P C -0.090 177.014 177.300 -0.328 0.000 1.259 191 P CA -0.310 62.326 63.100 -0.774 0.000 0.794 191 P CB 0.730 31.688 31.700 -1.237 0.000 0.940 192 N N 1.498 120.102 118.700 -0.159 0.000 2.184 192 N HA -0.053 4.685 4.740 -0.002 0.000 0.206 192 N C 0.406 175.897 175.510 -0.032 0.000 1.151 192 N CA -0.357 52.644 53.050 -0.082 0.000 0.878 192 N CB -1.038 37.418 38.487 -0.053 0.000 1.014 192 N HN 0.256 nan 8.380 nan 0.000 0.512 193 N N 0.327 119.024 118.700 -0.005 0.000 2.707 193 N HA -0.184 4.554 4.740 -0.002 0.000 0.253 193 N C -0.450 175.073 175.510 0.022 0.000 0.998 193 N CA 0.758 53.824 53.050 0.027 0.000 0.751 193 N CB -1.381 37.117 38.487 0.017 0.000 0.920 193 N HN 0.391 nan 8.380 nan 0.000 0.539 194 V N -2.635 117.295 119.914 0.026 0.000 3.185 194 V HA 0.755 4.874 4.120 -0.002 0.000 0.305 194 V C 1.931 178.044 176.094 0.031 0.000 1.090 194 V CA -0.068 62.246 62.300 0.024 0.000 1.107 194 V CB 0.821 32.658 31.823 0.022 0.000 1.061 194 V HN 0.713 nan 8.190 nan 0.000 0.480 195 G N 2.783 111.598 108.800 0.024 0.000 2.556 195 G HA2 -0.298 3.660 3.960 -0.002 0.000 0.283 195 G HA3 -0.298 3.660 3.960 -0.002 0.000 0.283 195 G C 0.849 175.762 174.900 0.022 0.000 1.177 195 G CA 1.159 46.273 45.100 0.024 0.000 0.978 195 G HN 2.283 nan 8.290 nan 0.000 0.554 196 S N 0.797 116.513 115.700 0.026 0.000 2.631 196 S HA 0.514 4.983 4.470 -0.002 0.000 0.217 196 S C 1.189 175.805 174.600 0.026 0.000 0.958 196 S CA 0.995 59.209 58.200 0.022 0.000 0.920 196 S CB 0.100 63.314 63.200 0.022 0.000 0.776 196 S HN 2.680 nan 8.310 nan 0.000 0.517 197 G N 0.530 109.351 108.800 0.035 0.000 2.535 197 G HA2 0.181 4.139 3.960 -0.002 0.000 0.662 197 G HA3 0.181 4.139 3.960 -0.002 0.000 0.662 197 G C -1.616 173.324 174.900 0.067 0.000 1.417 197 G CA -1.109 44.016 45.100 0.041 0.000 0.866 197 G HN 0.218 nan 8.290 nan 0.000 0.647 198 E N 1.057 121.307 120.200 0.083 0.000 2.316 198 E HA 0.351 4.700 4.350 -0.002 0.000 0.254 198 E C -0.318 176.373 176.600 0.152 0.000 0.902 198 E CA -0.941 55.534 56.400 0.126 0.000 0.801 198 E CB 1.279 31.056 29.700 0.128 0.000 1.270 198 E HN 0.362 nan 8.360 nan 0.000 0.414 199 N N 0.985 119.775 118.700 0.150 0.000 2.177 199 N HA 0.128 4.867 4.740 -0.002 0.000 0.218 199 N C -0.413 175.218 175.510 0.201 0.000 1.182 199 N CA 0.040 53.173 53.050 0.139 0.000 0.882 199 N CB 0.584 39.099 38.487 0.046 0.000 1.052 199 N HN 0.266 nan 8.380 nan 0.000 0.519 200 c N 0.189 118.934 118.600 0.242 0.000 2.531 200 c HA 0.721 5.289 4.570 -0.002 0.000 0.369 200 c C 0.173 174.435 174.090 0.286 0.000 1.258 200 c CA -0.543 55.935 56.329 0.249 0.000 1.876 200 c CB 2.175 44.839 42.510 0.257 0.000 2.256 200 c HN -0.047 nan 8.230 nan 0.000 0.510 201 V N 1.746 121.787 119.914 0.212 0.000 2.709 201 V HA 0.703 4.821 4.120 -0.002 0.000 0.308 201 V C -0.477 175.557 176.094 -0.100 0.000 1.062 201 V CA -0.401 61.930 62.300 0.052 0.000 0.901 201 V CB 1.696 33.446 31.823 -0.123 0.000 1.003 201 V HN 0.803 nan 8.190 nan 0.000 0.425 202 V N 2.345 122.103 119.914 -0.260 0.000 2.864 202 V HA 0.785 4.903 4.120 -0.002 0.000 0.314 202 V C -0.857 175.035 176.094 -0.335 0.000 1.073 202 V CA -1.079 60.967 62.300 -0.424 0.000 0.956 202 V CB 1.978 33.315 31.823 -0.810 0.000 1.023 202 V HN 0.726 nan 8.190 nan 0.000 0.435 203 L N 3.648 124.690 121.223 -0.302 0.000 2.265 203 L HA 0.575 4.914 4.340 -0.002 0.000 0.289 203 L C -0.210 176.602 176.870 -0.097 0.000 1.033 203 L CA -0.028 54.717 54.840 -0.158 0.000 0.814 203 L CB 0.592 42.554 42.059 -0.163 0.000 1.203 203 L HN 0.735 nan 8.230 nan 0.000 0.423 204 L N 3.118 124.326 121.223 -0.026 0.000 2.476 204 L HA 0.186 4.524 4.340 -0.002 0.000 0.255 204 L C 1.645 178.511 176.870 -0.006 0.000 1.218 204 L CA 0.156 54.984 54.840 -0.021 0.000 0.819 204 L CB 0.538 42.602 42.059 0.009 0.000 1.119 204 L HN 0.789 nan 8.230 nan 0.000 0.485 205 T N -2.857 111.696 114.554 -0.002 0.000 3.098 205 T HA -0.099 4.250 4.350 -0.002 0.000 0.266 205 T C 1.018 175.721 174.700 0.006 0.000 1.145 205 T CA 0.975 63.076 62.100 0.002 0.000 1.092 205 T CB -0.566 68.306 68.868 0.006 0.000 0.908 205 T HN 0.735 nan 8.240 nan 0.000 0.526 206 N N 0.664 119.370 118.700 0.009 0.000 2.236 206 N HA 0.279 5.017 4.740 -0.002 0.000 0.196 206 N C 1.487 177.004 175.510 0.011 0.000 1.114 206 N CA 0.386 53.441 53.050 0.008 0.000 0.859 206 N CB -0.114 38.377 38.487 0.005 0.000 0.982 206 N HN 0.524 nan 8.380 nan 0.000 0.493 207 G N -0.225 108.590 108.800 0.025 0.000 2.217 207 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.246 207 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.246 207 G C -0.059 174.892 174.900 0.085 0.000 0.990 207 G CA 0.243 45.373 45.100 0.049 0.000 0.627 207 G HN 0.361 nan 8.290 nan 0.000 0.522 208 K N -0.277 120.151 120.400 0.047 0.000 2.107 208 K HA 0.505 4.823 4.320 -0.002 0.000 0.251 208 K C 0.084 176.804 176.600 0.201 0.000 1.012 208 K CA -0.463 55.829 56.287 0.009 0.000 0.920 208 K CB 0.524 33.018 32.500 -0.011 0.000 1.033 208 K HN 0.233 nan 8.250 nan 0.000 0.478 209 W N 0.343 121.543 121.300 -0.167 0.000 2.578 209 W HA 0.367 5.026 4.660 -0.001 0.000 0.346 209 W C 0.272 176.818 176.519 0.045 0.000 1.075 209 W CA -0.837 56.390 57.345 -0.196 0.000 1.233 209 W CB 0.107 29.217 29.460 -0.583 0.000 1.358 209 W HN 0.490 nan 8.180 nan 0.000 0.574 210 N N 1.554 120.420 118.700 0.277 0.000 2.260 210 N HA 0.162 4.901 4.740 -0.002 0.000 0.293 210 N C -1.459 174.208 175.510 0.260 0.000 1.058 210 N CA -0.481 52.728 53.050 0.265 0.000 0.824 210 N CB 1.328 39.869 38.487 0.089 0.000 1.551 210 N HN 0.350 nan 8.380 nan 0.000 0.475 211 D N 1.448 122.031 120.400 0.305 0.000 2.304 211 D HA 0.406 5.044 4.640 -0.002 0.000 0.250 211 D C 0.202 176.595 176.300 0.156 0.000 1.107 211 D CA -0.313 53.844 54.000 0.261 0.000 0.885 211 D CB 1.188 42.131 40.800 0.238 0.000 1.192 211 D HN 0.283 nan 8.370 nan 0.000 0.436 212 V N -2.641 117.373 119.914 0.167 0.000 3.181 212 V HA 0.652 4.770 4.120 -0.002 0.000 0.308 212 V C -3.059 173.180 176.094 0.242 0.000 1.214 212 V CA -2.690 59.717 62.300 0.178 0.000 1.053 212 V CB 1.646 33.548 31.823 0.132 0.000 1.069 212 V HN 0.289 nan 8.190 nan 0.000 0.441 213 P HA 0.294 nan 4.420 nan 0.000 0.271 213 P C 0.547 178.028 177.300 0.301 0.000 1.216 213 P CA 0.009 63.240 63.100 0.218 0.000 0.771 213 P CB 0.686 32.489 31.700 0.171 0.000 0.864 214 c N 1.382 120.115 118.600 0.221 0.000 2.419 214 c HA -0.105 4.463 4.570 -0.002 0.000 0.283 214 c C 2.409 176.616 174.090 0.195 0.000 1.373 214 c CA 1.648 58.092 56.329 0.192 0.000 1.781 214 c CB -1.701 40.842 42.510 0.055 0.000 1.886 214 c HN 0.629 nan 8.230 nan 0.000 0.520 215 S N -0.198 115.601 115.700 0.165 0.000 2.522 215 S HA -0.017 4.452 4.470 -0.002 0.000 0.227 215 S C 0.060 174.747 174.600 0.144 0.000 0.986 215 S CA 0.465 58.739 58.200 0.123 0.000 0.929 215 S CB -0.316 62.929 63.200 0.076 0.000 0.769 215 S HN 0.532 nan 8.310 nan 0.000 0.529 216 D N 2.317 122.846 120.400 0.215 0.000 2.357 216 D HA 0.418 5.056 4.640 -0.002 0.000 0.242 216 D C -0.443 175.882 176.300 0.043 0.000 1.153 216 D CA 0.195 54.243 54.000 0.079 0.000 0.918 216 D CB 1.149 41.993 40.800 0.074 0.000 1.181 216 D HN 0.124 nan 8.370 nan 0.000 0.435 217 S N 0.682 116.187 115.700 -0.326 0.000 2.442 217 S HA 0.622 5.091 4.470 -0.002 0.000 0.297 217 S C -0.682 173.472 174.600 -0.743 0.000 1.131 217 S CA -0.532 57.501 58.200 -0.277 0.000 1.092 217 S CB 0.300 63.408 63.200 -0.152 0.000 0.998 217 S HN 0.233 nan 8.310 nan 0.000 0.478 218 F N 0.536 120.397 119.950 -0.148 0.000 2.715 218 F HA 0.510 5.036 4.527 -0.003 0.000 0.318 218 F C 0.004 175.742 175.800 -0.102 0.000 1.141 218 F CA -1.184 56.644 58.000 -0.288 0.000 0.950 218 F CB 0.768 39.310 39.000 -0.763 0.000 1.374 218 F HN 0.276 nan 8.300 nan 0.000 0.477 219 L N 1.190 122.490 121.223 0.127 0.000 2.475 219 L HA 0.526 4.864 4.340 -0.002 0.000 0.250 219 L C -0.389 176.586 176.870 0.174 0.000 1.224 219 L CA -0.635 54.276 54.840 0.119 0.000 0.821 219 L CB 0.736 42.840 42.059 0.076 0.000 1.141 219 L HN 0.394 nan 8.230 nan 0.000 0.494 220 V N 1.069 121.084 119.914 0.168 0.000 2.709 220 V HA 0.492 4.611 4.120 -0.002 0.000 0.308 220 V C -0.796 175.373 176.094 0.125 0.000 1.062 220 V CA -0.499 61.914 62.300 0.188 0.000 0.901 220 V CB 2.285 34.228 31.823 0.201 0.000 1.003 220 V HN 0.347 nan 8.190 nan 0.000 0.425 221 V N 6.218 126.191 119.914 0.098 0.000 2.384 221 V HA 0.447 4.565 4.120 -0.002 0.000 0.287 221 V C 0.085 176.239 176.094 0.100 0.000 1.020 221 V CA -0.470 61.889 62.300 0.097 0.000 0.850 221 V CB 1.294 33.138 31.823 0.035 0.000 0.987 221 V HN 1.024 nan 8.190 nan 0.000 0.436 222 c N 4.098 122.781 118.600 0.138 0.000 2.364 222 c HA 0.617 5.185 4.570 -0.002 0.000 0.356 222 c C 0.315 174.381 174.090 -0.041 0.000 1.201 222 c CA -0.524 55.800 56.329 -0.007 0.000 2.227 222 c CB 0.838 43.379 42.510 0.051 0.000 2.387 222 c HN 0.950 nan 8.230 nan 0.000 0.546 223 E N 1.066 121.034 120.200 -0.387 0.000 2.248 223 E HA 0.670 5.018 4.350 -0.002 0.000 0.267 223 E C -1.830 174.297 176.600 -0.788 0.000 0.877 223 E CA -0.290 55.926 56.400 -0.306 0.000 0.759 223 E CB 1.069 30.773 29.700 0.008 0.000 1.182 223 E HN 0.574 nan 8.360 nan 0.000 0.418 224 F N 1.132 121.055 119.950 -0.045 0.000 2.588 224 F HA 0.370 4.896 4.527 -0.001 0.000 0.314 224 F C 0.458 176.252 175.800 -0.010 0.000 1.069 224 F CA -0.696 57.324 58.000 0.032 0.000 0.931 224 F CB 2.120 41.193 39.000 0.121 0.000 1.260 224 F HN 0.478 nan 8.300 nan 0.000 0.465 225 S N 0.000 115.809 115.700 0.182 0.000 2.498 225 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 225 S CA 0.000 58.220 58.200 0.033 0.000 1.107 225 S CB 0.000 63.201 63.200 0.001 0.000 0.593 225 S HN 0.000 nan 8.310 nan 0.000 0.517