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 1bv4_1_D DATA FIRST_RESID 114 DATA SEQUENCE KKYFMSSVRR MPLNRAKALc SELQGTVATP RNAEENRAIQ NVAKDVAFLG DATA SEQUENCE ITDQRTENVF EDLTGNRVRY TNWNEGEPNN XXXXENcVVL LTNGKWNDVP DATA SEQUENCE cSDSFLVVcE FSD 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 114 K HA 0.000 nan 4.320 nan 0.000 0.191 114 K C 0.000 176.538 176.600 -0.103 0.000 0.988 114 K CA 0.000 56.231 56.287 -0.094 0.000 0.838 114 K CB 0.000 32.458 32.500 -0.071 0.000 1.064 115 K N 0.367 120.612 120.400 -0.258 0.000 2.427 115 K HA 0.415 4.734 4.320 -0.001 0.000 0.252 115 K C -1.529 174.733 176.600 -0.563 0.000 0.931 115 K CA -0.877 55.206 56.287 -0.340 0.000 0.793 115 K CB 1.896 34.091 32.500 -0.508 0.000 1.211 115 K HN -0.148 nan 8.250 nan 0.000 0.426 116 Y N 1.691 121.765 120.300 -0.377 0.000 2.341 116 Y HA 0.427 4.977 4.550 -0.001 0.000 0.337 116 Y C -0.469 175.292 175.900 -0.232 0.000 1.014 116 Y CA -0.767 57.207 58.100 -0.210 0.000 1.111 116 Y CB 0.786 39.259 38.460 0.022 0.000 1.194 116 Y HN 0.350 nan 8.280 nan 0.000 0.462 117 F N 3.678 123.768 119.950 0.234 0.000 2.482 117 F HA 0.679 5.206 4.527 -0.000 0.000 0.331 117 F C -0.252 175.664 175.800 0.195 0.000 1.115 117 F CA -1.185 56.918 58.000 0.171 0.000 0.955 117 F CB 1.402 40.444 39.000 0.072 0.000 1.136 117 F HN 0.238 nan 8.300 nan 0.000 0.452 118 M N 2.219 122.070 119.600 0.418 0.000 2.386 118 M HA 0.338 4.818 4.480 -0.001 0.000 0.293 118 M C -0.512 175.923 176.300 0.226 0.000 1.120 118 M CA -0.663 54.816 55.300 0.299 0.000 0.909 118 M CB 2.544 35.335 32.600 0.318 0.000 1.661 118 M HN 0.522 nan 8.290 nan 0.000 0.452 119 S N 1.461 117.254 115.700 0.154 0.000 2.578 119 S HA 0.611 5.081 4.470 -0.001 0.000 0.283 119 S C 0.088 174.750 174.600 0.103 0.000 1.195 119 S CA -0.587 57.679 58.200 0.110 0.000 1.050 119 S CB 1.009 64.254 63.200 0.075 0.000 1.012 119 S HN 0.737 nan 8.310 nan 0.000 0.511 120 S N 2.873 118.630 115.700 0.094 0.000 2.624 120 S HA 0.330 4.799 4.470 -0.001 0.000 0.263 120 S C 1.059 175.697 174.600 0.064 0.000 1.287 120 S CA -0.698 57.553 58.200 0.085 0.000 0.990 120 S CB 0.906 64.159 63.200 0.089 0.000 0.950 120 S HN 0.554 nan 8.310 nan 0.000 0.561 121 V N 0.751 120.697 119.914 0.054 0.000 2.500 121 V HA 0.103 4.222 4.120 -0.001 0.000 0.243 121 V C 1.395 177.509 176.094 0.033 0.000 1.039 121 V CA 1.426 63.750 62.300 0.039 0.000 1.053 121 V CB -0.844 30.998 31.823 0.033 0.000 0.695 121 V HN 0.941 nan 8.190 nan 0.000 0.463 122 R N 0.846 121.368 120.500 0.037 0.000 2.691 122 R HA 0.576 4.916 4.340 -0.001 0.000 0.259 122 R C -0.448 175.875 176.300 0.038 0.000 1.048 122 R CA -0.795 55.322 56.100 0.029 0.000 1.086 122 R CB 1.076 31.391 30.300 0.026 0.000 1.166 122 R HN 0.108 nan 8.270 nan 0.000 0.526 123 R N 1.427 121.938 120.500 0.019 0.000 2.428 123 R HA 0.438 4.777 4.340 -0.001 0.000 0.294 123 R C -0.191 176.135 176.300 0.044 0.000 1.000 123 R CA -0.525 55.586 56.100 0.018 0.000 0.960 123 R CB 1.538 31.803 30.300 -0.059 0.000 1.076 123 R HN 0.753 nan 8.270 nan 0.000 0.475 124 M N -0.033 119.638 119.600 0.117 0.000 2.682 124 M HA 0.561 5.041 4.480 -0.001 0.000 0.272 124 M C -2.987 173.494 176.300 0.302 0.000 1.232 124 M CA -2.550 52.839 55.300 0.147 0.000 0.849 124 M CB 2.544 35.218 32.600 0.123 0.000 1.695 124 M HN 0.175 nan 8.290 nan 0.000 0.481 125 P HA 0.147 nan 4.420 nan 0.000 0.272 125 P C 0.474 177.854 177.300 0.133 0.000 1.240 125 P CA -0.503 62.764 63.100 0.279 0.000 0.791 125 P CB 0.595 32.375 31.700 0.133 0.000 0.978 126 L N 2.218 123.334 121.223 -0.178 0.000 2.083 126 L HA -0.204 4.136 4.340 -0.001 0.000 0.209 126 L C 2.041 178.784 176.870 -0.212 0.000 1.083 126 L CA 1.886 56.414 54.840 -0.520 0.000 0.752 126 L CB -1.107 40.500 42.059 -0.753 0.000 0.899 126 L HN 0.415 nan 8.230 nan 0.000 0.433 127 N N -0.179 118.458 118.700 -0.106 0.000 2.069 127 N HA -0.292 4.447 4.740 -0.001 0.000 0.191 127 N C 1.957 177.449 175.510 -0.030 0.000 1.031 127 N CA 1.899 54.914 53.050 -0.058 0.000 0.852 127 N CB -0.554 37.917 38.487 -0.027 0.000 1.018 127 N HN 0.405 nan 8.380 nan 0.000 0.423 128 R N 0.481 120.981 120.500 -0.001 0.000 2.092 128 R HA 0.072 4.412 4.340 -0.001 0.000 0.231 128 R C 2.531 178.846 176.300 0.025 0.000 1.119 128 R CA 1.380 57.493 56.100 0.022 0.000 0.970 128 R CB -0.342 29.986 30.300 0.046 0.000 0.864 128 R HN 0.397 nan 8.270 nan 0.000 0.440 129 A N 1.522 124.354 122.820 0.020 0.000 1.877 129 A HA -0.195 4.125 4.320 -0.001 0.000 0.216 129 A C 1.883 179.460 177.584 -0.011 0.000 1.186 129 A CA 1.395 53.449 52.037 0.028 0.000 0.620 129 A CB -0.282 18.739 19.000 0.035 0.000 0.822 129 A HN 0.189 nan 8.150 nan 0.000 0.443 130 K N -0.360 120.007 120.400 -0.055 0.000 2.063 130 K HA -0.117 4.202 4.320 -0.001 0.000 0.208 130 K C 2.303 178.892 176.600 -0.019 0.000 1.048 130 K CA 1.218 57.474 56.287 -0.051 0.000 0.928 130 K CB -0.356 32.104 32.500 -0.067 0.000 0.713 130 K HN 0.452 nan 8.250 nan 0.000 0.442 131 A N 1.479 124.294 122.820 -0.008 0.000 1.933 131 A HA -0.151 4.168 4.320 -0.001 0.000 0.218 131 A C 2.096 179.697 177.584 0.027 0.000 1.175 131 A CA 1.077 53.119 52.037 0.009 0.000 0.628 131 A CB -0.469 18.537 19.000 0.010 0.000 0.814 131 A HN 0.233 nan 8.150 nan 0.000 0.444 132 L N 0.044 121.288 121.223 0.036 0.000 1.994 132 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 132 L C 2.465 179.386 176.870 0.086 0.000 1.071 132 L CA 2.443 57.319 54.840 0.062 0.000 0.745 132 L CB -1.042 41.060 42.059 0.071 0.000 0.892 132 L HN 0.465 nan 8.230 nan 0.000 0.431 133 c N -0.926 117.709 118.600 0.058 0.000 2.425 133 c HA -0.090 4.480 4.570 -0.001 0.000 0.277 133 c C 2.869 177.000 174.090 0.068 0.000 1.280 133 c CA 1.024 57.378 56.329 0.042 0.000 1.744 133 c CB -1.313 41.143 42.510 -0.089 0.000 1.989 133 c HN 0.641 nan 8.230 nan 0.000 0.491 134 S N 0.555 116.279 115.700 0.039 0.000 2.382 134 S HA -0.176 4.294 4.470 -0.001 0.000 0.228 134 S C 1.767 176.409 174.600 0.071 0.000 1.027 134 S CA 1.362 59.587 58.200 0.043 0.000 0.991 134 S CB -0.361 62.850 63.200 0.018 0.000 0.823 134 S HN 0.639 nan 8.310 nan 0.000 0.469 135 E N 1.173 121.417 120.200 0.074 0.000 2.171 135 E HA -0.078 4.271 4.350 -0.001 0.000 0.197 135 E C 0.917 177.564 176.600 0.078 0.000 0.997 135 E CA 0.964 57.403 56.400 0.065 0.000 0.810 135 E CB -0.128 29.607 29.700 0.058 0.000 0.738 135 E HN 0.446 nan 8.360 nan 0.000 0.467 136 L N 0.152 121.461 121.223 0.143 0.000 3.017 136 L HA 0.232 4.572 4.340 -0.001 0.000 0.255 136 L C -0.219 176.776 176.870 0.207 0.000 1.247 136 L CA -0.050 54.866 54.840 0.126 0.000 1.038 136 L CB -0.041 42.049 42.059 0.051 0.000 1.380 136 L HN 0.077 nan 8.230 nan 0.000 0.548 137 Q N -0.528 119.373 119.800 0.168 0.000 2.487 137 Q HA -0.164 4.175 4.340 -0.001 0.000 0.279 137 Q C 0.435 176.558 176.000 0.206 0.000 1.228 137 Q CA 0.569 56.458 55.803 0.143 0.000 0.873 137 Q CB -1.771 27.023 28.738 0.094 0.000 1.260 137 Q HN 0.675 nan 8.270 nan 0.000 0.471 138 G N -0.869 108.039 108.800 0.179 0.000 3.175 138 G HA2 0.794 4.754 3.960 -0.001 0.000 0.255 138 G HA3 0.794 4.754 3.960 -0.001 0.000 0.255 138 G C -0.913 173.875 174.900 -0.188 0.000 1.352 138 G CA 0.328 45.329 45.100 -0.165 0.000 1.037 138 G HN 0.041 nan 8.290 nan 0.000 0.556 139 T N -1.921 112.454 114.554 -0.298 0.000 2.816 139 T HA 0.449 4.798 4.350 -0.001 0.000 0.299 139 T C -0.866 173.733 174.700 -0.169 0.000 1.230 139 T CA -0.367 61.636 62.100 -0.162 0.000 1.007 139 T CB 1.504 70.315 68.868 -0.095 0.000 1.289 139 T HN 0.497 nan 8.240 nan 0.000 0.508 140 V N 3.095 122.948 119.914 -0.102 0.000 2.529 140 V HA 0.447 4.567 4.120 -0.001 0.000 0.292 140 V C 1.264 177.324 176.094 -0.057 0.000 1.028 140 V CA -0.101 62.153 62.300 -0.076 0.000 1.074 140 V CB 0.332 32.111 31.823 -0.074 0.000 0.958 140 V HN 1.119 nan 8.190 nan 0.000 0.481 141 A N 4.737 127.539 122.820 -0.029 0.000 2.584 141 A HA 0.312 4.632 4.320 -0.001 0.000 0.239 141 A C 0.627 178.184 177.584 -0.046 0.000 1.043 141 A CA 0.466 52.514 52.037 0.019 0.000 0.756 141 A CB -0.291 18.674 19.000 -0.058 0.000 0.963 141 A HN 0.884 nan 8.150 nan 0.000 0.511 142 T N 6.094 120.659 114.554 0.019 0.000 2.963 142 T HA 0.471 4.821 4.350 -0.001 0.000 0.328 142 T C -2.794 171.941 174.700 0.059 0.000 1.048 142 T CA -0.706 61.391 62.100 -0.006 0.000 1.033 142 T CB 1.429 70.306 68.868 0.015 0.000 1.010 142 T HN 0.617 nan 8.240 nan 0.000 0.469 143 P HA 0.292 nan 4.420 nan 0.000 0.276 143 P C 0.160 177.515 177.300 0.092 0.000 1.235 143 P CA -0.528 62.612 63.100 0.067 0.000 0.772 143 P CB 1.276 33.029 31.700 0.088 0.000 0.871 144 R N 2.248 122.730 120.500 -0.030 0.000 2.312 144 R HA 0.165 4.504 4.340 -0.001 0.000 0.205 144 R C 0.476 176.620 176.300 -0.259 0.000 0.904 144 R CA 0.253 56.334 56.100 -0.032 0.000 1.052 144 R CB -0.673 29.631 30.300 0.006 0.000 1.014 144 R HN 0.687 nan 8.270 nan 0.000 0.503 145 N N -2.956 115.361 118.700 -0.639 0.000 3.179 145 N HA 0.230 4.970 4.740 -0.001 0.000 0.250 145 N C 0.144 175.032 175.510 -1.037 0.000 1.507 145 N CA -0.077 52.437 53.050 -0.894 0.000 0.883 145 N CB 0.100 38.391 38.487 -0.327 0.000 1.435 145 N HN -0.209 nan 8.380 nan 0.000 0.532 146 A N -0.192 122.260 122.820 -0.613 0.000 1.978 146 A HA -0.160 4.160 4.320 -0.001 0.000 0.220 146 A C 1.592 179.079 177.584 -0.161 0.000 1.170 146 A CA 1.708 53.599 52.037 -0.244 0.000 0.636 146 A CB -0.939 18.038 19.000 -0.039 0.000 0.810 146 A HN 0.764 nan 8.150 nan 0.000 0.448 147 E N -0.402 119.708 120.200 -0.150 0.000 2.047 147 E HA -0.189 4.161 4.350 -0.001 0.000 0.191 147 E C 2.021 178.586 176.600 -0.059 0.000 0.987 147 E CA 1.342 57.696 56.400 -0.077 0.000 0.799 147 E CB -0.170 29.498 29.700 -0.054 0.000 0.752 147 E HN 0.738 nan 8.360 nan 0.000 0.449 148 E N 0.592 120.742 120.200 -0.084 0.000 2.106 148 E HA -0.171 4.179 4.350 -0.001 0.000 0.192 148 E C 1.915 178.446 176.600 -0.115 0.000 0.984 148 E CA 0.728 57.117 56.400 -0.018 0.000 0.806 148 E CB -0.107 29.614 29.700 0.034 0.000 0.750 148 E HN 0.111 nan 8.360 nan 0.000 0.458 149 N N 1.032 119.661 118.700 -0.117 0.000 2.069 149 N HA -0.218 4.522 4.740 -0.001 0.000 0.191 149 N C 1.837 177.323 175.510 -0.040 0.000 1.031 149 N CA 1.386 54.431 53.050 -0.008 0.000 0.852 149 N CB 0.022 38.600 38.487 0.151 0.000 1.018 149 N HN -0.096 nan 8.380 nan 0.000 0.423 150 R N 0.529 121.007 120.500 -0.037 0.000 2.081 150 R HA 0.080 4.420 4.340 -0.001 0.000 0.235 150 R C 1.934 178.202 176.300 -0.053 0.000 1.131 150 R CA 1.674 57.756 56.100 -0.030 0.000 0.960 150 R CB -1.034 29.255 30.300 -0.018 0.000 0.856 150 R HN 0.290 nan 8.270 nan 0.000 0.436 151 A N 0.550 123.334 122.820 -0.061 0.000 1.883 151 A HA -0.145 4.174 4.320 -0.001 0.000 0.217 151 A C 2.328 179.805 177.584 -0.179 0.000 1.186 151 A CA 1.884 53.897 52.037 -0.040 0.000 0.624 151 A CB -0.683 18.378 19.000 0.103 0.000 0.822 151 A HN 0.388 nan 8.150 nan 0.000 0.444 152 I N -0.632 119.687 120.570 -0.419 0.000 2.252 152 I HA -0.294 3.876 4.170 -0.001 0.000 0.245 152 I C 2.808 178.793 176.117 -0.221 0.000 1.102 152 I CA 1.721 62.716 61.300 -0.508 0.000 1.385 152 I CB -0.415 37.226 38.000 -0.599 0.000 1.064 152 I HN 0.566 nan 8.210 nan 0.000 0.414 153 Q N 1.275 120.991 119.800 -0.140 0.000 2.096 153 Q HA -0.247 4.092 4.340 -0.001 0.000 0.204 153 Q C 1.843 177.814 176.000 -0.049 0.000 0.982 153 Q CA 1.857 57.618 55.803 -0.071 0.000 0.850 153 Q CB -0.023 28.697 28.738 -0.030 0.000 0.901 153 Q HN 0.493 nan 8.270 nan 0.000 0.422 154 N N 0.259 118.933 118.700 -0.043 0.000 2.244 154 N HA -0.124 4.615 4.740 -0.001 0.000 0.183 154 N C 1.881 177.389 175.510 -0.003 0.000 1.016 154 N CA 1.553 54.595 53.050 -0.014 0.000 0.866 154 N CB -0.237 38.249 38.487 -0.001 0.000 0.980 154 N HN 0.404 nan 8.380 nan 0.000 0.430 155 V N -1.268 118.641 119.914 -0.008 0.000 2.591 155 V HA 0.257 4.376 4.120 -0.001 0.000 0.249 155 V C 1.072 177.174 176.094 0.012 0.000 1.053 155 V CA 0.506 62.819 62.300 0.023 0.000 1.068 155 V CB -1.055 30.804 31.823 0.061 0.000 0.689 155 V HN 0.139 nan 8.190 nan 0.000 0.462 156 A N 0.971 123.781 122.820 -0.017 0.000 2.409 156 A HA 0.399 4.718 4.320 -0.001 0.000 0.267 156 A C 1.185 178.767 177.584 -0.003 0.000 1.127 156 A CA -0.357 51.673 52.037 -0.012 0.000 0.795 156 A CB 0.394 19.370 19.000 -0.040 0.000 1.061 156 A HN 0.308 nan 8.150 nan 0.000 0.502 157 K N 0.773 121.177 120.400 0.008 0.000 2.365 157 K HA 0.065 4.384 4.320 -0.001 0.000 0.197 157 K C -0.034 176.569 176.600 0.006 0.000 1.042 157 K CA 0.750 57.042 56.287 0.009 0.000 0.987 157 K CB 0.141 32.650 32.500 0.014 0.000 0.779 157 K HN 0.839 nan 8.250 nan 0.000 0.484 158 D N -1.526 118.878 120.400 0.005 0.000 2.838 158 D HA 0.105 4.744 4.640 -0.001 0.000 0.334 158 D C -0.945 175.359 176.300 0.006 0.000 1.315 158 D CA -0.603 53.403 54.000 0.009 0.000 0.917 158 D CB 1.631 42.439 40.800 0.014 0.000 1.435 158 D HN -0.367 nan 8.370 nan 0.000 0.517 159 V N 0.711 120.641 119.914 0.026 0.000 2.644 159 V HA 0.403 4.522 4.120 -0.001 0.000 0.305 159 V C 0.528 176.614 176.094 -0.013 0.000 1.053 159 V CA 0.577 62.885 62.300 0.013 0.000 1.186 159 V CB 0.077 31.968 31.823 0.112 0.000 0.895 159 V HN 0.597 nan 8.190 nan 0.000 0.490 160 A N 5.049 127.789 122.820 -0.135 0.000 2.498 160 A HA 0.828 5.147 4.320 -0.001 0.000 0.298 160 A C -0.880 176.546 177.584 -0.263 0.000 1.075 160 A CA -0.642 51.308 52.037 -0.145 0.000 0.714 160 A CB 0.967 19.925 19.000 -0.069 0.000 1.299 160 A HN 0.496 nan 8.150 nan 0.000 0.407 161 F N 0.705 120.563 119.950 -0.154 0.000 2.506 161 F HA 0.432 4.959 4.527 -0.001 0.000 0.351 161 F C 0.578 176.228 175.800 -0.250 0.000 1.136 161 F CA 0.266 58.129 58.000 -0.229 0.000 1.298 161 F CB 0.554 39.490 39.000 -0.108 0.000 1.145 161 F HN 0.352 nan 8.300 nan 0.000 0.593 162 L N 1.114 122.293 121.223 -0.074 0.000 2.313 162 L HA 0.523 4.862 4.340 -0.001 0.000 0.268 162 L C 0.850 177.623 176.870 -0.161 0.000 1.010 162 L CA -0.976 53.723 54.840 -0.234 0.000 0.814 162 L CB 1.567 43.295 42.059 -0.553 0.000 1.304 162 L HN 0.694 nan 8.230 nan 0.000 0.441 163 G N 2.213 110.926 108.800 -0.145 0.000 3.541 163 G HA2 0.475 4.434 3.960 -0.001 0.000 0.253 163 G HA3 0.475 4.434 3.960 -0.001 0.000 0.253 163 G C -0.265 174.590 174.900 -0.074 0.000 1.017 163 G CA 0.061 45.102 45.100 -0.100 0.000 1.832 163 G HN 0.313 nan 8.290 nan 0.000 0.649 164 I N 1.090 121.610 120.570 -0.082 0.000 2.534 164 I HA 0.487 4.656 4.170 -0.001 0.000 0.288 164 I C -0.081 176.117 176.117 0.135 0.000 1.077 164 I CA -0.606 60.705 61.300 0.017 0.000 1.051 164 I CB 2.661 40.614 38.000 -0.079 0.000 1.234 164 I HN 0.247 nan 8.210 nan 0.000 0.425 165 T N 0.102 114.788 114.554 0.219 0.000 2.787 165 T HA 0.345 4.694 4.350 -0.001 0.000 0.297 165 T C -0.775 174.001 174.700 0.127 0.000 1.221 165 T CA -0.681 61.559 62.100 0.233 0.000 1.006 165 T CB 1.969 70.873 68.868 0.061 0.000 1.328 165 T HN 0.599 nan 8.240 nan 0.000 0.509 166 D N -0.490 119.873 120.400 -0.061 0.000 2.525 166 D HA 0.142 4.782 4.640 -0.001 0.000 0.229 166 D C 1.121 177.352 176.300 -0.116 0.000 1.202 166 D CA -0.307 53.546 54.000 -0.245 0.000 0.828 166 D CB 0.161 40.648 40.800 -0.522 0.000 1.008 166 D HN 0.654 nan 8.370 nan 0.000 0.493 167 Q N 0.266 120.035 119.800 -0.051 0.000 2.084 167 Q HA -0.100 4.239 4.340 -0.001 0.000 0.202 167 Q C 2.073 178.050 176.000 -0.038 0.000 0.978 167 Q CA 1.039 56.819 55.803 -0.038 0.000 0.844 167 Q CB 0.111 28.834 28.738 -0.026 0.000 0.898 167 Q HN 0.248 nan 8.270 nan 0.000 0.426 168 R N 0.077 120.558 120.500 -0.032 0.000 2.093 168 R HA -0.021 4.319 4.340 -0.001 0.000 0.224 168 R C -0.049 176.230 176.300 -0.034 0.000 1.101 168 R CA 1.049 57.134 56.100 -0.025 0.000 0.979 168 R CB 0.489 30.782 30.300 -0.012 0.000 0.877 168 R HN 0.064 nan 8.270 nan 0.000 0.441 169 T N 0.794 115.316 114.554 -0.053 0.000 2.985 169 T HA 0.097 4.447 4.350 -0.001 0.000 0.315 169 T C -1.153 173.484 174.700 -0.105 0.000 1.001 169 T CA -0.600 61.463 62.100 -0.062 0.000 1.016 169 T CB 1.939 70.779 68.868 -0.047 0.000 0.993 169 T HN 0.149 nan 8.240 nan 0.000 0.454 170 E N 2.791 122.935 120.200 -0.094 0.000 2.708 170 E HA -0.113 4.237 4.350 -0.001 0.000 0.260 170 E C 0.322 176.824 176.600 -0.164 0.000 0.937 170 E CA 0.689 57.018 56.400 -0.118 0.000 0.953 170 E CB -0.048 29.606 29.700 -0.077 0.000 0.915 170 E HN 0.749 nan 8.360 nan 0.000 0.487 171 N N 1.194 119.743 118.700 -0.251 0.000 2.708 171 N HA -0.210 4.530 4.740 -0.001 0.000 0.251 171 N C -1.425 173.870 175.510 -0.359 0.000 1.123 171 N CA 0.415 53.273 53.050 -0.320 0.000 0.739 171 N CB -0.477 37.914 38.487 -0.160 0.000 1.113 171 N HN 0.119 nan 8.380 nan 0.000 0.561 172 V N 1.491 121.179 119.914 -0.378 0.000 2.409 172 V HA 0.380 4.499 4.120 -0.001 0.000 0.290 172 V C -0.228 175.722 176.094 -0.240 0.000 1.017 172 V CA -0.573 61.603 62.300 -0.207 0.000 0.841 172 V CB 0.747 32.522 31.823 -0.080 0.000 1.003 172 V HN 0.055 nan 8.190 nan 0.000 0.426 173 F N 3.448 123.473 119.950 0.126 0.000 2.438 173 F HA 0.493 5.019 4.527 -0.001 0.000 0.356 173 F C 0.894 176.773 175.800 0.131 0.000 1.099 173 F CA 0.051 58.149 58.000 0.163 0.000 1.185 173 F CB 0.629 39.813 39.000 0.307 0.000 1.115 173 F HN 0.485 nan 8.300 nan 0.000 0.526 174 E N 1.090 121.438 120.200 0.247 0.000 2.416 174 E HA 0.298 4.648 4.350 -0.001 0.000 0.273 174 E C -1.277 175.403 176.600 0.132 0.000 0.935 174 E CA -1.239 55.256 56.400 0.159 0.000 0.784 174 E CB 1.681 31.433 29.700 0.087 0.000 1.301 174 E HN 0.516 nan 8.360 nan 0.000 0.454 175 D N 0.069 120.527 120.400 0.097 0.000 2.414 175 D HA 0.047 4.687 4.640 -0.001 0.000 0.251 175 D C 0.821 177.143 176.300 0.037 0.000 1.252 175 D CA -0.453 53.584 54.000 0.062 0.000 0.999 175 D CB 0.580 41.414 40.800 0.057 0.000 1.093 175 D HN 0.351 nan 8.370 nan 0.000 0.515 176 L N -0.565 120.666 121.223 0.014 0.000 2.749 176 L HA 0.018 4.357 4.340 -0.001 0.000 0.245 176 L C 1.311 178.184 176.870 0.005 0.000 1.156 176 L CA 0.929 55.770 54.840 0.001 0.000 0.890 176 L CB -1.064 40.984 42.059 -0.018 0.000 1.036 176 L HN 0.653 nan 8.230 nan 0.000 0.441 177 T N -5.578 108.986 114.554 0.016 0.000 3.091 177 T HA 0.321 4.671 4.350 -0.001 0.000 0.277 177 T C 1.237 175.949 174.700 0.019 0.000 0.996 177 T CA 0.355 62.464 62.100 0.015 0.000 0.897 177 T CB 1.033 69.911 68.868 0.017 0.000 1.109 177 T HN 0.323 nan 8.240 nan 0.000 0.534 178 G N 1.486 110.300 108.800 0.024 0.000 2.157 178 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.239 178 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.239 178 G C -0.348 174.574 174.900 0.036 0.000 0.982 178 G CA -0.308 44.808 45.100 0.025 0.000 0.650 178 G HN 0.657 nan 8.290 nan 0.000 0.527 179 N N 0.476 119.204 118.700 0.046 0.000 2.456 179 N HA 0.579 5.319 4.740 -0.001 0.000 0.288 179 N C 0.408 175.966 175.510 0.080 0.000 1.059 179 N CA -0.626 52.458 53.050 0.056 0.000 0.946 179 N CB 0.683 39.203 38.487 0.055 0.000 1.150 179 N HN 0.299 nan 8.380 nan 0.000 0.479 180 R N 0.618 121.168 120.500 0.084 0.000 2.570 180 R HA 0.104 4.444 4.340 -0.001 0.000 0.277 180 R C -0.041 176.339 176.300 0.133 0.000 1.039 180 R CA -0.471 55.699 56.100 0.116 0.000 1.065 180 R CB 0.102 30.464 30.300 0.102 0.000 0.964 180 R HN 0.425 nan 8.270 nan 0.000 0.428 181 V N 1.335 121.356 119.914 0.179 0.000 2.673 181 V HA 0.045 4.165 4.120 -0.001 0.000 0.303 181 V C 0.916 177.104 176.094 0.156 0.000 1.046 181 V CA -0.060 62.350 62.300 0.184 0.000 1.126 181 V CB 0.829 32.799 31.823 0.245 0.000 0.934 181 V HN 0.789 nan 8.190 nan 0.000 0.487 182 R N 2.103 122.692 120.500 0.148 0.000 2.334 182 R HA 0.283 4.622 4.340 -0.001 0.000 0.216 182 R C -0.492 175.895 176.300 0.145 0.000 0.905 182 R CA 0.076 56.250 56.100 0.123 0.000 1.064 182 R CB 0.315 30.679 30.300 0.106 0.000 1.046 182 R HN 0.843 nan 8.270 nan 0.000 0.508 183 Y N 0.854 121.166 120.300 0.019 0.000 2.421 183 Y HA 0.352 4.903 4.550 0.000 0.000 0.339 183 Y C -0.842 174.947 175.900 -0.185 0.000 0.996 183 Y CA -0.862 57.199 58.100 -0.064 0.000 1.046 183 Y CB 1.796 40.242 38.460 -0.023 0.000 1.226 183 Y HN -0.023 nan 8.280 nan 0.000 0.445 184 T N 1.778 115.544 114.554 -1.314 0.000 2.864 184 T HA 0.433 4.783 4.350 -0.001 0.000 0.299 184 T C -1.288 172.110 174.700 -2.170 0.000 1.166 184 T CA -0.971 60.005 62.100 -1.873 0.000 1.007 184 T CB 1.815 70.040 68.868 -1.072 0.000 1.219 184 T HN 0.571 nan 8.240 nan 0.000 0.506 185 N N -0.051 117.094 118.700 -2.591 0.000 2.639 185 N HA 0.234 4.974 4.740 -0.001 0.000 0.265 185 N C -1.716 173.114 175.510 -1.132 0.000 1.689 185 N CA -0.611 51.506 53.050 -1.555 0.000 0.813 185 N CB 0.206 37.944 38.487 -1.248 0.000 1.353 185 N HN 0.740 nan 8.380 nan 0.000 0.510 186 W N 1.127 122.053 121.300 -0.624 0.000 2.264 186 W HA 0.159 4.819 4.660 0.000 0.000 0.331 186 W C 1.289 177.708 176.519 -0.166 0.000 1.364 186 W CA -0.471 56.711 57.345 -0.273 0.000 1.253 186 W CB 0.262 29.603 29.460 -0.198 0.000 1.215 186 W HN 0.276 nan 8.180 nan 0.000 0.561 187 N N 2.660 121.491 118.700 0.218 0.000 2.381 187 N HA -0.056 4.684 4.740 -0.001 0.000 0.241 187 N C -0.218 175.350 175.510 0.097 0.000 1.279 187 N CA 0.074 53.195 53.050 0.118 0.000 0.896 187 N CB 0.531 39.096 38.487 0.131 0.000 1.118 187 N HN 0.421 nan 8.380 nan 0.000 0.438 188 E N 0.486 120.715 120.200 0.049 0.000 2.415 188 E HA 0.235 4.584 4.350 -0.001 0.000 0.263 188 E C 0.749 177.363 176.600 0.023 0.000 0.995 188 E CA 0.692 57.108 56.400 0.027 0.000 0.915 188 E CB 0.115 29.824 29.700 0.014 0.000 0.951 188 E HN 0.844 nan 8.360 nan 0.000 0.449 189 G N 2.628 111.429 108.800 0.002 0.000 2.175 189 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.244 189 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.244 189 G C 0.106 174.982 174.900 -0.040 0.000 0.982 189 G CA -0.184 44.908 45.100 -0.015 0.000 0.641 189 G HN 0.475 nan 8.290 nan 0.000 0.527 190 E N 0.898 121.075 120.200 -0.038 0.000 2.249 190 E HA 0.516 4.865 4.350 -0.001 0.000 0.263 190 E C -2.496 173.847 176.600 -0.429 0.000 0.950 190 E CA -1.804 54.518 56.400 -0.130 0.000 0.827 190 E CB 1.847 31.604 29.700 0.094 0.000 1.220 190 E HN 0.214 nan 8.360 nan 0.000 0.411 191 P HA 0.155 nan 4.420 nan 0.000 0.282 191 P C -0.635 176.484 177.300 -0.303 0.000 1.262 191 P CA -0.288 62.329 63.100 -0.804 0.000 0.773 191 P CB 0.403 31.304 31.700 -1.332 0.000 0.879 192 N N 3.755 122.374 118.700 -0.135 0.000 2.501 192 N HA 0.105 4.844 4.740 -0.001 0.000 0.245 192 N C 0.023 175.537 175.510 0.006 0.000 0.974 192 N CA -0.527 52.493 53.050 -0.050 0.000 0.941 192 N CB 0.152 38.627 38.487 -0.019 0.000 1.122 192 N HN 0.182 nan 8.380 nan 0.000 0.507 199 N N 1.499 120.237 118.700 0.064 0.000 2.456 199 N HA 0.494 5.234 4.740 -0.001 0.000 0.288 199 N C -1.075 174.596 175.510 0.268 0.000 1.059 199 N CA -0.068 53.087 53.050 0.175 0.000 0.946 199 N CB 1.080 39.686 38.487 0.198 0.000 1.150 199 N HN 0.298 nan 8.380 nan 0.000 0.479 200 c N 1.055 119.829 118.600 0.289 0.000 2.871 200 c HA 0.687 5.257 4.570 -0.001 0.000 0.351 200 c C -0.474 173.754 174.090 0.231 0.000 1.338 200 c CA -0.561 55.918 56.329 0.250 0.000 1.686 200 c CB 1.658 44.277 42.510 0.181 0.000 2.135 200 c HN 0.367 nan 8.230 nan 0.000 0.476 201 V N 1.846 121.820 119.914 0.100 0.000 2.656 201 V HA 0.704 4.823 4.120 -0.001 0.000 0.307 201 V C -0.464 175.500 176.094 -0.218 0.000 1.051 201 V CA -0.370 61.868 62.300 -0.104 0.000 0.893 201 V CB 1.557 33.159 31.823 -0.368 0.000 0.999 201 V HN 0.782 nan 8.190 nan 0.000 0.426 202 V N 2.694 122.396 119.914 -0.353 0.000 2.769 202 V HA 0.784 4.904 4.120 -0.001 0.000 0.312 202 V C -0.900 174.949 176.094 -0.408 0.000 1.061 202 V CA -1.054 60.942 62.300 -0.506 0.000 0.931 202 V CB 1.950 33.230 31.823 -0.905 0.000 1.010 202 V HN 0.691 nan 8.190 nan 0.000 0.433 203 L N 4.175 125.179 121.223 -0.365 0.000 2.272 203 L HA 0.604 4.943 4.340 -0.001 0.000 0.289 203 L C -0.297 176.508 176.870 -0.107 0.000 1.032 203 L CA -0.055 54.655 54.840 -0.217 0.000 0.810 203 L CB 0.654 42.579 42.059 -0.224 0.000 1.205 203 L HN 0.748 nan 8.230 nan 0.000 0.422 204 L N 3.214 124.425 121.223 -0.020 0.000 2.468 204 L HA 0.293 4.632 4.340 -0.001 0.000 0.254 204 L C 1.728 178.602 176.870 0.006 0.000 1.171 204 L CA 0.054 54.892 54.840 -0.002 0.000 0.809 204 L CB 0.841 42.918 42.059 0.029 0.000 1.155 204 L HN 0.812 nan 8.230 nan 0.000 0.473 205 T N -2.373 112.186 114.554 0.008 0.000 2.849 205 T HA -0.160 4.190 4.350 -0.001 0.000 0.270 205 T C 1.159 175.866 174.700 0.011 0.000 1.066 205 T CA 1.377 63.481 62.100 0.007 0.000 1.130 205 T CB -0.555 68.318 68.868 0.008 0.000 0.864 205 T HN 0.740 nan 8.240 nan 0.000 0.481 206 N N 1.378 120.089 118.700 0.018 0.000 2.449 206 N HA 0.261 5.001 4.740 -0.001 0.000 0.191 206 N C 1.524 177.049 175.510 0.025 0.000 1.161 206 N CA 0.580 53.640 53.050 0.018 0.000 0.863 206 N CB -0.493 38.004 38.487 0.017 0.000 0.980 206 N HN 0.647 nan 8.380 nan 0.000 0.458 207 G N -0.779 108.044 108.800 0.039 0.000 2.225 207 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.254 207 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.254 207 G C 0.045 175.017 174.900 0.120 0.000 0.988 207 G CA 0.331 45.472 45.100 0.068 0.000 0.625 207 G HN 0.376 nan 8.290 nan 0.000 0.527 208 K N -0.415 120.037 120.400 0.086 0.000 2.107 208 K HA 0.474 4.794 4.320 -0.001 0.000 0.251 208 K C -0.134 176.621 176.600 0.259 0.000 1.012 208 K CA -0.446 55.888 56.287 0.078 0.000 0.920 208 K CB 0.488 33.008 32.500 0.034 0.000 1.033 208 K HN 0.201 nan 8.250 nan 0.000 0.478 209 W N 0.665 121.887 121.300 -0.130 0.000 2.551 209 W HA 0.353 5.012 4.660 -0.001 0.000 0.330 209 W C 0.020 176.590 176.519 0.085 0.000 1.063 209 W CA -0.771 56.481 57.345 -0.155 0.000 1.222 209 W CB 0.317 29.449 29.460 -0.547 0.000 1.349 209 W HN 0.360 nan 8.180 nan 0.000 0.536 210 N N 1.442 120.302 118.700 0.266 0.000 2.319 210 N HA 0.136 4.876 4.740 -0.001 0.000 0.305 210 N C -1.306 174.346 175.510 0.237 0.000 1.103 210 N CA -0.607 52.584 53.050 0.234 0.000 0.815 210 N CB 1.564 40.104 38.487 0.089 0.000 1.288 210 N HN 0.237 nan 8.380 nan 0.000 0.493 211 D N 1.332 121.863 120.400 0.217 0.000 2.280 211 D HA 0.400 5.039 4.640 -0.001 0.000 0.243 211 D C -0.696 175.691 176.300 0.145 0.000 1.129 211 D CA -0.257 53.854 54.000 0.185 0.000 0.848 211 D CB 0.717 41.576 40.800 0.099 0.000 1.107 211 D HN 0.277 nan 8.370 nan 0.000 0.471 212 V N 1.072 121.080 119.914 0.156 0.000 3.159 212 V HA 0.707 4.826 4.120 -0.001 0.000 0.308 212 V C -2.913 173.321 176.094 0.233 0.000 1.190 212 V CA -2.448 59.956 62.300 0.174 0.000 1.037 212 V CB 1.659 33.563 31.823 0.135 0.000 1.060 212 V HN 0.306 nan 8.190 nan 0.000 0.437 213 P HA 0.294 nan 4.420 nan 0.000 0.268 213 P C 0.529 178.010 177.300 0.300 0.000 1.204 213 P CA -0.020 63.212 63.100 0.220 0.000 0.768 213 P CB 0.674 32.481 31.700 0.179 0.000 0.842 214 c N 1.309 120.034 118.600 0.207 0.000 2.437 214 c HA -0.093 4.476 4.570 -0.001 0.000 0.283 214 c C 2.328 176.531 174.090 0.188 0.000 1.424 214 c CA 1.613 58.035 56.329 0.156 0.000 1.782 214 c CB -1.687 40.836 42.510 0.022 0.000 1.833 214 c HN 0.636 nan 8.230 nan 0.000 0.532 215 S N -0.511 115.296 115.700 0.179 0.000 2.527 215 S HA 0.016 4.486 4.470 -0.001 0.000 0.222 215 S C 0.013 174.722 174.600 0.181 0.000 0.985 215 S CA 0.294 58.581 58.200 0.146 0.000 0.921 215 S CB -0.235 63.019 63.200 0.091 0.000 0.772 215 S HN 0.512 nan 8.310 nan 0.000 0.529 216 D N 2.335 122.897 120.400 0.270 0.000 2.344 216 D HA 0.446 5.086 4.640 -0.001 0.000 0.244 216 D C -0.399 176.011 176.300 0.184 0.000 1.134 216 D CA 0.176 54.276 54.000 0.168 0.000 0.930 216 D CB 1.258 42.184 40.800 0.210 0.000 1.175 216 D HN 0.127 nan 8.370 nan 0.000 0.437 217 S N 0.522 116.117 115.700 -0.175 0.000 2.489 217 S HA 0.655 5.125 4.470 -0.001 0.000 0.291 217 S C -0.693 173.516 174.600 -0.653 0.000 1.151 217 S CA -0.526 57.583 58.200 -0.152 0.000 1.082 217 S CB 0.423 63.558 63.200 -0.108 0.000 1.019 217 S HN 0.236 nan 8.310 nan 0.000 0.492 218 F N 0.460 120.299 119.950 -0.185 0.000 2.685 218 F HA 0.482 5.009 4.527 -0.000 0.000 0.315 218 F C -0.068 175.645 175.800 -0.146 0.000 1.126 218 F CA -1.159 56.639 58.000 -0.338 0.000 0.950 218 F CB 0.794 39.287 39.000 -0.845 0.000 1.360 218 F HN 0.283 nan 8.300 nan 0.000 0.469 219 L N 1.514 122.791 121.223 0.091 0.000 2.479 219 L HA 0.371 4.711 4.340 -0.001 0.000 0.270 219 L C -0.580 176.364 176.870 0.123 0.000 1.236 219 L CA -0.362 54.527 54.840 0.081 0.000 0.823 219 L CB 0.360 42.447 42.059 0.047 0.000 1.098 219 L HN 0.255 nan 8.230 nan 0.000 0.500 220 V N 1.940 121.931 119.914 0.127 0.000 2.540 220 V HA 0.375 4.494 4.120 -0.001 0.000 0.302 220 V C -0.282 175.868 176.094 0.092 0.000 1.035 220 V CA -0.636 61.752 62.300 0.146 0.000 0.873 220 V CB 2.051 33.969 31.823 0.159 0.000 0.992 220 V HN 0.370 nan 8.190 nan 0.000 0.428 221 V N 3.520 123.470 119.914 0.061 0.000 2.357 221 V HA 0.367 4.487 4.120 -0.001 0.000 0.284 221 V C -0.053 176.072 176.094 0.052 0.000 1.018 221 V CA -0.401 61.930 62.300 0.052 0.000 0.841 221 V CB 1.508 33.314 31.823 -0.028 0.000 0.991 221 V HN 1.010 nan 8.190 nan 0.000 0.437 222 c N 4.089 122.736 118.600 0.077 0.000 2.370 222 c HA 0.556 5.125 4.570 -0.001 0.000 0.354 222 c C 0.397 174.407 174.090 -0.132 0.000 1.218 222 c CA -0.561 55.707 56.329 -0.101 0.000 2.154 222 c CB 0.761 43.174 42.510 -0.162 0.000 2.391 222 c HN 0.936 nan 8.230 nan 0.000 0.540 223 E N 1.066 121.048 120.200 -0.364 0.000 2.171 223 E HA 0.651 5.001 4.350 -0.001 0.000 0.271 223 E C -1.714 174.497 176.600 -0.648 0.000 0.916 223 E CA -0.298 55.961 56.400 -0.236 0.000 0.774 223 E CB 0.804 30.520 29.700 0.028 0.000 1.128 223 E HN 0.545 nan 8.360 nan 0.000 0.403 224 F N 1.616 121.561 119.950 -0.009 0.000 2.576 224 F HA 0.441 4.967 4.527 -0.001 0.000 0.313 224 F C 0.044 175.865 175.800 0.034 0.000 1.078 224 F CA -0.548 57.446 58.000 -0.009 0.000 0.921 224 F CB 2.286 41.254 39.000 -0.053 0.000 1.232 224 F HN 0.452 nan 8.300 nan 0.000 0.459 225 S N -0.008 115.806 115.700 0.191 0.000 2.651 225 S HA 0.591 5.061 4.470 -0.001 0.000 0.279 225 S C -1.254 173.404 174.600 0.096 0.000 1.148 225 S CA -1.130 57.165 58.200 0.158 0.000 0.837 225 S CB 2.050 65.294 63.200 0.074 0.000 1.138 225 S HN 0.426 nan 8.310 nan 0.000 0.478 226 D N 0.000 120.457 120.400 0.095 0.000 6.856 226 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 226 D CA 0.000 54.024 54.000 0.040 0.000 0.868 226 D CB 0.000 40.832 40.800 0.054 0.000 0.688 226 D HN 0.000 nan 8.370 nan 0.000 0.683