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 3jyw_1_G DATA FIRST_RESID 107 DATA SEQUENCE ERLTKEAAAV AEGKSKQDAS PKPYAVKYGL NHVVALIENK KAKLVLIAND DATA SEQUENCE VDPIELVVFL PALCKKMGVP YAIVKGKARL GTLVNQKTSA VAALTEVRAE DATA SEQUENCE DEAALAKLVS TID 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 107 E HA 0.000 nan 4.350 nan 0.000 0.291 107 E C 0.000 176.605 176.600 0.008 0.000 1.382 107 E CA 0.000 56.404 56.400 0.006 0.000 0.976 107 E CB 0.000 29.703 29.700 0.005 0.000 0.812 108 R N 1.185 121.689 120.500 0.007 0.000 2.297 108 R HA 0.048 4.388 4.340 0.000 0.000 0.197 108 R C 1.752 178.057 176.300 0.008 0.000 0.943 108 R CA 0.271 56.376 56.100 0.008 0.000 1.038 108 R CB -0.127 30.176 30.300 0.006 0.000 0.957 108 R HN 0.277 nan 8.270 nan 0.000 0.484 109 L N 2.245 123.472 121.223 0.007 0.000 1.989 109 L HA -0.031 4.309 4.340 0.000 0.000 0.211 109 L C 0.279 177.152 176.870 0.005 0.000 1.071 109 L CA 1.790 56.633 54.840 0.004 0.000 0.749 109 L CB -0.574 41.485 42.059 -0.000 0.000 0.890 109 L HN 0.037 nan 8.230 nan 0.000 0.431 110 T N 1.673 116.233 114.554 0.010 0.000 2.769 110 T HA 0.091 4.441 4.350 0.000 0.000 0.293 110 T C 0.887 175.606 174.700 0.032 0.000 0.931 110 T CA -0.418 61.694 62.100 0.020 0.000 1.139 110 T CB 0.649 69.530 68.868 0.021 0.000 0.881 110 T HN 0.180 nan 8.240 nan 0.000 0.532 111 K N 2.614 123.044 120.400 0.050 0.000 2.139 111 K HA 0.121 4.441 4.320 0.000 0.000 0.217 111 K C 1.133 177.772 176.600 0.064 0.000 1.025 111 K CA 0.515 56.838 56.287 0.059 0.000 0.947 111 K CB -0.198 32.352 32.500 0.082 0.000 0.897 111 K HN 0.714 nan 8.250 nan 0.000 0.457 112 E N 1.212 121.468 120.200 0.093 0.000 2.283 112 E HA 0.563 4.913 4.350 0.000 0.000 0.271 112 E C -0.770 175.885 176.600 0.091 0.000 1.031 112 E CA -0.646 55.801 56.400 0.079 0.000 0.868 112 E CB 1.692 31.432 29.700 0.067 0.000 1.094 112 E HN 0.177 nan 8.360 nan 0.000 0.401 113 A N 0.805 123.664 122.820 0.065 0.000 2.435 113 A HA 0.788 5.108 4.320 0.000 0.000 0.296 113 A C -0.834 176.781 177.584 0.052 0.000 1.147 113 A CA -0.242 51.831 52.037 0.060 0.000 0.775 113 A CB 1.585 20.609 19.000 0.041 0.000 1.340 113 A HN 0.829 nan 8.150 nan 0.000 0.427 114 A N -0.357 122.492 122.820 0.049 0.000 2.452 114 A HA 0.924 5.244 4.320 0.000 0.000 0.285 114 A C 0.384 177.986 177.584 0.029 0.000 1.209 114 A CA -0.055 52.005 52.037 0.039 0.000 0.940 114 A CB 0.487 19.514 19.000 0.045 0.000 1.440 114 A HN 2.299 nan 8.150 nan 0.000 0.480 115 A N -1.214 121.620 122.820 0.023 0.000 2.269 115 A HA 0.548 4.868 4.320 0.000 0.000 0.319 115 A C 1.167 178.762 177.584 0.018 0.000 1.110 115 A CA 0.140 52.188 52.037 0.018 0.000 0.847 115 A CB 0.346 19.355 19.000 0.015 0.000 1.161 115 A HN 1.838 nan 8.150 nan 0.000 0.497 116 V N -1.870 118.053 119.914 0.015 0.000 2.453 116 V HA 0.007 4.127 4.120 0.000 0.000 0.247 116 V C 2.174 178.275 176.094 0.012 0.000 1.048 116 V CA 2.149 64.457 62.300 0.013 0.000 1.049 116 V CB -1.508 30.321 31.823 0.011 0.000 0.672 116 V HN 1.005 nan 8.190 nan 0.000 0.457 117 A N 1.801 124.628 122.820 0.011 0.000 1.968 117 A HA -0.144 4.176 4.320 0.000 0.000 0.217 117 A C 2.225 179.815 177.584 0.012 0.000 1.169 117 A CA 1.542 53.585 52.037 0.010 0.000 0.638 117 A CB -0.500 18.506 19.000 0.009 0.000 0.812 117 A HN 0.851 nan 8.150 nan 0.000 0.446 118 E N -0.916 119.292 120.200 0.014 0.000 2.442 118 E HA 0.128 4.478 4.350 0.000 0.000 0.195 118 E C 1.691 178.302 176.600 0.019 0.000 1.030 118 E CA 0.521 56.931 56.400 0.016 0.000 0.869 118 E CB -0.422 29.288 29.700 0.017 0.000 0.857 118 E HN 0.353 nan 8.360 nan 0.000 0.505 119 G N 2.026 110.838 108.800 0.019 0.000 2.422 119 G HA2 -0.247 3.713 3.960 0.000 0.000 0.218 119 G HA3 -0.247 3.713 3.960 0.000 0.000 0.218 119 G C 1.664 176.575 174.900 0.018 0.000 1.140 119 G CA 0.466 45.579 45.100 0.022 0.000 0.775 119 G HN 0.044 nan 8.290 nan 0.000 0.545 120 K N 0.894 121.303 120.400 0.014 0.000 2.057 120 K HA -0.024 4.296 4.320 0.000 0.000 0.206 120 K C 2.561 179.168 176.600 0.012 0.000 1.050 120 K CA 1.323 57.617 56.287 0.011 0.000 0.935 120 K CB -0.470 32.035 32.500 0.008 0.000 0.715 120 K HN 0.257 nan 8.250 nan 0.000 0.439 121 S N 0.577 116.286 115.700 0.014 0.000 2.474 121 S HA -0.049 4.421 4.470 0.000 0.000 0.235 121 S C 1.536 176.147 174.600 0.019 0.000 0.997 121 S CA 1.097 59.306 58.200 0.015 0.000 0.949 121 S CB 0.067 63.276 63.200 0.015 0.000 0.766 121 S HN 0.316 nan 8.310 nan 0.000 0.517 122 K N 0.303 120.716 120.400 0.022 0.000 2.186 122 K HA 0.060 4.380 4.320 0.000 0.000 0.202 122 K C 2.410 179.026 176.600 0.026 0.000 1.052 122 K CA 0.829 57.133 56.287 0.028 0.000 0.965 122 K CB -0.083 32.438 32.500 0.035 0.000 0.746 122 K HN 0.437 nan 8.250 nan 0.000 0.457 123 Q N 1.163 120.975 119.800 0.020 0.000 2.050 123 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 123 Q C 0.772 176.780 176.000 0.012 0.000 0.980 123 Q CA 1.830 57.642 55.803 0.015 0.000 0.840 123 Q CB -0.218 28.525 28.738 0.008 0.000 0.898 123 Q HN 0.498 nan 8.270 nan 0.000 0.424 124 D N -0.468 119.939 120.400 0.010 0.000 2.400 124 D HA 0.144 4.784 4.640 0.000 0.000 0.243 124 D C -0.136 176.171 176.300 0.012 0.000 1.184 124 D CA 0.036 54.041 54.000 0.007 0.000 0.853 124 D CB 0.236 41.038 40.800 0.004 0.000 0.944 124 D HN 0.110 nan 8.370 nan 0.000 0.501 125 A N -0.031 122.800 122.820 0.019 0.000 3.202 125 A HA 0.401 4.721 4.320 0.000 0.000 0.258 125 A C 1.287 178.887 177.584 0.027 0.000 1.572 125 A CA -0.436 51.616 52.037 0.026 0.000 1.241 125 A CB -0.178 18.841 19.000 0.033 0.000 1.127 125 A HN 0.247 nan 8.150 nan 0.000 0.648 126 S N 0.378 116.087 115.700 0.016 0.000 3.313 126 S HA 0.181 4.651 4.470 0.000 0.000 0.247 126 S C -1.165 173.432 174.600 -0.005 0.000 1.058 126 S CA 0.563 58.768 58.200 0.008 0.000 0.794 126 S CB 0.205 63.407 63.200 0.002 0.000 0.842 126 S HN 0.408 nan 8.310 nan 0.000 0.526 127 P HA 0.078 nan 4.420 nan 0.000 0.245 127 P C 0.641 177.948 177.300 0.011 0.000 1.212 127 P CA 0.642 63.736 63.100 -0.011 0.000 0.774 127 P CB -0.133 31.560 31.700 -0.013 0.000 0.999 128 K N -0.522 119.890 120.400 0.021 0.000 2.244 128 K HA 0.214 4.534 4.320 0.000 0.000 0.200 128 K C -1.311 175.319 176.600 0.050 0.000 1.052 128 K CA 0.045 56.352 56.287 0.033 0.000 0.980 128 K CB -1.652 30.863 32.500 0.026 0.000 0.838 128 K HN 0.170 nan 8.250 nan 0.000 0.481 129 P HA -0.030 nan 4.420 nan 0.000 0.318 129 P C 0.095 177.471 177.300 0.126 0.000 1.309 129 P CA -0.140 63.014 63.100 0.089 0.000 0.736 129 P CB 0.453 32.198 31.700 0.076 0.000 1.440 130 Y N -0.174 120.136 120.300 0.017 0.000 2.414 130 Y HA 0.460 5.010 4.550 0.000 0.000 0.248 130 Y C 0.909 176.822 175.900 0.023 0.000 1.054 130 Y CA 0.685 58.795 58.100 0.017 0.000 1.156 130 Y CB -0.633 37.835 38.460 0.013 0.000 1.051 130 Y HN 0.389 nan 8.280 nan 0.000 0.485 131 A N 0.603 123.471 122.820 0.081 0.000 2.303 131 A HA 0.640 4.960 4.320 0.000 0.000 0.317 131 A C -1.447 176.152 177.584 0.025 0.000 1.149 131 A CA -0.369 51.659 52.037 -0.016 0.000 0.822 131 A CB 0.841 19.902 19.000 0.102 0.000 1.131 131 A HN 0.190 nan 8.150 nan 0.000 0.493 132 V N 2.080 122.003 119.914 0.015 0.000 2.808 132 V HA 0.389 4.509 4.120 0.000 0.000 0.308 132 V C -0.505 175.603 176.094 0.023 0.000 1.099 132 V CA -0.704 61.626 62.300 0.049 0.000 0.920 132 V CB 2.168 34.042 31.823 0.086 0.000 1.014 132 V HN 0.986 nan 8.190 nan 0.000 0.425 133 K N 2.975 123.345 120.400 -0.051 0.000 2.139 133 K HA 0.808 5.128 4.320 0.000 0.000 0.243 133 K C -1.262 175.261 176.600 -0.128 0.000 0.983 133 K CA -0.458 55.661 56.287 -0.279 0.000 0.890 133 K CB 1.443 33.809 32.500 -0.224 0.000 1.090 133 K HN 0.654 nan 8.250 nan 0.000 0.445 134 Y N -1.968 118.324 120.300 -0.013 0.000 2.534 134 Y HA 0.759 5.309 4.550 -0.000 0.000 0.345 134 Y C 0.058 176.025 175.900 0.111 0.000 1.031 134 Y CA -1.504 56.608 58.100 0.021 0.000 1.022 134 Y CB 1.670 40.122 38.460 -0.013 0.000 1.292 134 Y HN 0.668 nan 8.280 nan 0.000 0.459 135 G N 1.530 110.486 108.800 0.259 0.000 2.617 135 G HA2 0.080 4.040 3.960 0.000 0.000 0.686 135 G HA3 0.080 4.040 3.960 0.000 0.000 0.686 135 G C -0.441 174.501 174.900 0.070 0.000 1.214 135 G CA -0.489 44.746 45.100 0.224 0.000 0.796 135 G HN 1.409 nan 8.290 nan 0.000 0.654 136 L N 0.158 121.347 121.223 -0.057 0.000 2.446 136 L HA 0.235 4.575 4.340 0.000 0.000 0.219 136 L C 1.676 178.392 176.870 -0.256 0.000 1.116 136 L CA 2.126 56.881 54.840 -0.142 0.000 0.844 136 L CB -1.391 40.573 42.059 -0.158 0.000 0.970 136 L HN 0.606 nan 8.230 nan 0.000 0.457 137 N N 1.301 119.779 118.700 -0.370 0.000 2.106 137 N HA -0.207 4.533 4.740 0.000 0.000 0.188 137 N C 1.774 176.987 175.510 -0.494 0.000 1.029 137 N CA 1.913 54.662 53.050 -0.501 0.000 0.848 137 N CB -0.334 37.751 38.487 -0.670 0.000 1.007 137 N HN 0.617 nan 8.380 nan 0.000 0.423 138 H N -1.255 117.761 119.070 -0.089 0.000 2.524 138 H HA 0.118 4.674 4.556 0.000 0.000 0.282 138 H C 1.899 177.190 175.328 -0.063 0.000 1.016 138 H CA 0.574 56.570 56.048 -0.087 0.000 1.270 138 H CB 0.349 30.030 29.762 -0.135 0.000 1.394 138 H HN -0.001 nan 8.280 nan 0.000 0.568 139 V N 0.618 120.517 119.914 -0.024 0.000 2.283 139 V HA -0.205 3.915 4.120 0.000 0.000 0.243 139 V C 2.488 178.575 176.094 -0.011 0.000 1.039 139 V CA 1.592 63.886 62.300 -0.009 0.000 1.016 139 V CB -0.315 31.495 31.823 -0.022 0.000 0.650 139 V HN 0.506 nan 8.190 nan 0.000 0.449 140 V N -0.966 118.921 119.914 -0.045 0.000 2.667 140 V HA -0.049 4.071 4.120 0.000 0.000 0.252 140 V C 2.438 178.536 176.094 0.006 0.000 1.065 140 V CA 1.606 63.907 62.300 0.002 0.000 1.083 140 V CB -1.283 30.557 31.823 0.028 0.000 0.692 140 V HN 0.363 nan 8.190 nan 0.000 0.468 141 A N 1.702 124.506 122.820 -0.027 0.000 1.883 141 A HA -0.126 4.194 4.320 0.000 0.000 0.217 141 A C 2.197 179.790 177.584 0.016 0.000 1.186 141 A CA 2.307 54.340 52.037 -0.008 0.000 0.624 141 A CB -0.879 18.118 19.000 -0.004 0.000 0.822 141 A HN 0.625 nan 8.150 nan 0.000 0.444 142 L N -0.508 120.728 121.223 0.022 0.000 2.198 142 L HA -0.297 4.043 4.340 0.000 0.000 0.218 142 L C 2.242 179.131 176.870 0.032 0.000 1.084 142 L CA 1.236 56.093 54.840 0.029 0.000 0.779 142 L CB -0.930 41.146 42.059 0.029 0.000 0.890 142 L HN 0.372 nan 8.230 nan 0.000 0.439 143 I N -1.153 119.437 120.570 0.034 0.000 2.296 143 I HA -0.111 4.059 4.170 0.000 0.000 0.242 143 I C 2.641 178.778 176.117 0.033 0.000 1.087 143 I CA 0.948 62.272 61.300 0.040 0.000 1.393 143 I CB -1.135 36.895 38.000 0.049 0.000 1.093 143 I HN 0.277 nan 8.210 nan 0.000 0.421 144 E N 1.944 122.160 120.200 0.028 0.000 2.013 144 E HA -0.234 4.116 4.350 0.000 0.000 0.202 144 E C 1.635 178.247 176.600 0.020 0.000 1.018 144 E CA 1.465 57.879 56.400 0.023 0.000 0.834 144 E CB -0.290 29.422 29.700 0.020 0.000 0.770 144 E HN 0.410 nan 8.360 nan 0.000 0.459 145 N N 0.850 119.561 118.700 0.018 0.000 2.571 145 N HA -0.090 4.650 4.740 0.000 0.000 0.189 145 N C -0.058 175.463 175.510 0.017 0.000 1.154 145 N CA 0.408 53.468 53.050 0.016 0.000 0.907 145 N CB 0.138 38.633 38.487 0.014 0.000 0.977 145 N HN 0.045 nan 8.380 nan 0.000 0.449 146 K N 0.048 120.461 120.400 0.021 0.000 3.203 146 K HA -0.135 4.185 4.320 0.000 0.000 0.270 146 K C 0.540 177.155 176.600 0.024 0.000 1.132 146 K CA 0.397 56.698 56.287 0.024 0.000 0.794 146 K CB -1.444 31.068 32.500 0.020 0.000 1.270 146 K HN 0.232 nan 8.250 nan 0.000 0.491 147 K N -0.678 119.737 120.400 0.025 0.000 2.137 147 K HA 0.168 4.488 4.320 0.000 0.000 0.202 147 K C 0.828 177.446 176.600 0.031 0.000 1.052 147 K CA 0.940 57.243 56.287 0.026 0.000 0.961 147 K CB 0.205 32.719 32.500 0.023 0.000 0.741 147 K HN 0.386 nan 8.250 nan 0.000 0.452 148 A N 1.298 124.138 122.820 0.035 0.000 2.401 148 A HA 0.204 4.524 4.320 0.000 0.000 0.259 148 A C 0.230 177.840 177.584 0.044 0.000 1.103 148 A CA -0.093 51.969 52.037 0.042 0.000 0.789 148 A CB 0.656 19.684 19.000 0.048 0.000 1.035 148 A HN 0.030 nan 8.150 nan 0.000 0.491 149 K N 0.743 121.171 120.400 0.047 0.000 2.378 149 K HA 0.299 4.619 4.320 0.000 0.000 0.222 149 K C -0.056 176.575 176.600 0.051 0.000 1.178 149 K CA 0.071 56.384 56.287 0.043 0.000 0.827 149 K CB -0.231 32.292 32.500 0.039 0.000 1.412 149 K HN 0.547 nan 8.250 nan 0.000 0.443 150 L N 1.739 122.996 121.223 0.056 0.000 2.289 150 L HA 0.465 4.805 4.340 0.000 0.000 0.285 150 L C -1.070 175.847 176.870 0.079 0.000 1.049 150 L CA -0.575 54.306 54.840 0.068 0.000 0.804 150 L CB 1.434 43.528 42.059 0.059 0.000 1.195 150 L HN -0.103 nan 8.230 nan 0.000 0.428 151 V N 6.401 126.381 119.914 0.110 0.000 2.435 151 V HA 0.373 4.493 4.120 0.000 0.000 0.290 151 V C -0.349 175.800 176.094 0.092 0.000 1.030 151 V CA -0.514 61.845 62.300 0.099 0.000 0.881 151 V CB 1.631 33.523 31.823 0.115 0.000 0.983 151 V HN 0.558 nan 8.190 nan 0.000 0.445 152 L N 6.647 127.904 121.223 0.058 0.000 2.287 152 L HA 0.476 4.816 4.340 0.000 0.000 0.280 152 L C -0.066 176.813 176.870 0.016 0.000 1.055 152 L CA 0.398 55.265 54.840 0.045 0.000 0.863 152 L CB 0.571 42.657 42.059 0.044 0.000 1.245 152 L HN 0.431 nan 8.230 nan 0.000 0.432 153 I N 2.961 123.528 120.570 -0.005 0.000 2.337 153 I HA 0.392 4.562 4.170 0.000 0.000 0.291 153 I C 0.783 176.884 176.117 -0.027 0.000 1.046 153 I CA -0.216 61.052 61.300 -0.054 0.000 1.324 153 I CB 1.058 38.970 38.000 -0.147 0.000 1.409 153 I HN 0.623 nan 8.210 nan 0.000 0.494 154 A N 6.186 128.993 122.820 -0.022 0.000 2.286 154 A HA 0.384 4.704 4.320 0.000 0.000 0.286 154 A C 0.661 178.233 177.584 -0.019 0.000 1.097 154 A CA -0.525 51.504 52.037 -0.013 0.000 0.821 154 A CB 0.534 19.530 19.000 -0.007 0.000 1.076 154 A HN 0.768 nan 8.150 nan 0.000 0.490 155 N N 0.353 119.047 118.700 -0.011 0.000 2.333 155 N HA -0.040 4.700 4.740 0.000 0.000 0.183 155 N C -0.419 175.086 175.510 -0.007 0.000 1.030 155 N CA 0.782 53.826 53.050 -0.009 0.000 0.867 155 N CB -0.220 38.265 38.487 -0.002 0.000 1.027 155 N HN 0.824 nan 8.380 nan 0.000 0.435 156 D N 2.296 122.693 120.400 -0.005 0.000 2.441 156 D HA 0.148 4.788 4.640 0.000 0.000 0.243 156 D C -0.396 175.900 176.300 -0.006 0.000 1.257 156 D CA 0.047 54.044 54.000 -0.004 0.000 1.027 156 D CB 0.118 40.916 40.800 -0.003 0.000 1.084 156 D HN -0.178 nan 8.370 nan 0.000 0.514 157 V N 2.024 121.934 119.914 -0.007 0.000 2.711 157 V HA 0.237 4.357 4.120 0.000 0.000 0.304 157 V C -0.634 175.456 176.094 -0.006 0.000 1.097 157 V CA -0.951 61.343 62.300 -0.010 0.000 0.906 157 V CB 2.280 34.092 31.823 -0.019 0.000 1.015 157 V HN 0.385 nan 8.190 nan 0.000 0.427 158 D N 5.363 125.759 120.400 -0.006 0.000 2.192 158 D HA 0.509 5.149 4.640 0.000 0.000 0.246 158 D C -2.211 174.087 176.300 -0.003 0.000 1.042 158 D CA -0.887 53.112 54.000 -0.002 0.000 0.847 158 D CB 2.732 43.532 40.800 -0.001 0.000 1.186 158 D HN 0.369 nan 8.370 nan 0.000 0.461 159 P HA 0.167 nan 4.420 nan 0.000 0.274 159 P C 1.170 178.480 177.300 0.016 0.000 1.256 159 P CA -0.445 62.661 63.100 0.010 0.000 0.795 159 P CB 1.035 32.745 31.700 0.016 0.000 1.038 160 I N -2.827 117.755 120.570 0.020 0.000 3.291 160 I HA -0.053 4.117 4.170 0.000 0.000 0.279 160 I C 1.164 177.310 176.117 0.048 0.000 1.294 160 I CA 0.866 62.181 61.300 0.025 0.000 1.428 160 I CB -0.633 37.378 38.000 0.018 0.000 1.070 160 I HN 0.058 nan 8.210 nan 0.000 0.478 161 E N 1.801 122.039 120.200 0.063 0.000 2.204 161 E HA -0.034 4.316 4.350 0.000 0.000 0.194 161 E C 2.137 178.865 176.600 0.214 0.000 0.989 161 E CA 1.007 57.473 56.400 0.110 0.000 0.824 161 E CB -0.233 29.524 29.700 0.094 0.000 0.756 161 E HN 0.576 nan 8.360 nan 0.000 0.477 162 L N -0.257 121.036 121.223 0.117 0.000 2.044 162 L HA -0.087 4.253 4.340 0.000 0.000 0.205 162 L C 2.156 179.052 176.870 0.045 0.000 1.075 162 L CA 0.980 55.831 54.840 0.018 0.000 0.747 162 L CB -0.566 41.444 42.059 -0.081 0.000 0.903 162 L HN 0.124 nan 8.230 nan 0.000 0.435 163 V N -2.548 117.397 119.914 0.052 0.000 3.129 163 V HA -0.053 4.067 4.120 0.000 0.000 0.259 163 V C 2.266 178.407 176.094 0.078 0.000 1.116 163 V CA 0.834 63.152 62.300 0.031 0.000 1.127 163 V CB -0.712 31.108 31.823 -0.006 0.000 0.742 163 V HN 0.349 nan 8.190 nan 0.000 0.474 164 V N -3.679 116.314 119.914 0.132 0.000 3.305 164 V HA -0.001 4.119 4.120 0.000 0.000 0.269 164 V C 2.178 178.337 176.094 0.108 0.000 1.157 164 V CA 1.086 63.437 62.300 0.085 0.000 1.157 164 V CB -1.635 30.213 31.823 0.041 0.000 0.772 164 V HN 0.373 nan 8.190 nan 0.000 0.498 165 F N 0.805 120.726 119.950 -0.050 0.000 2.102 165 F HA -0.069 4.458 4.527 -0.000 0.000 0.298 165 F C 2.256 178.016 175.800 -0.067 0.000 1.105 165 F CA 2.120 60.091 58.000 -0.048 0.000 1.239 165 F CB -0.288 38.683 39.000 -0.048 0.000 0.991 165 F HN 0.127 nan 8.300 nan 0.000 0.474 166 L N -0.443 120.848 121.223 0.113 0.000 2.056 166 L HA -0.127 4.213 4.340 0.000 0.000 0.207 166 L C -0.753 175.991 176.870 -0.210 0.000 1.078 166 L CA 1.044 55.851 54.840 -0.054 0.000 0.749 166 L CB -2.167 39.816 42.059 -0.126 0.000 0.901 166 L HN 0.052 nan 8.230 nan 0.000 0.433 167 P HA -0.011 nan 4.420 nan 0.000 0.237 167 P C 0.825 178.160 177.300 0.058 0.000 1.178 167 P CA 1.029 63.992 63.100 -0.229 0.000 0.766 167 P CB 0.254 31.894 31.700 -0.099 0.000 0.876 168 A N -0.975 121.869 122.820 0.040 0.000 2.042 168 A HA 0.129 4.449 4.320 0.000 0.000 0.207 168 A C 1.894 179.516 177.584 0.063 0.000 1.598 168 A CA 0.165 52.233 52.037 0.051 0.000 0.818 168 A CB -1.296 17.702 19.000 -0.003 0.000 1.169 168 A HN 0.103 nan 8.150 nan 0.000 0.548 169 L N 0.328 121.584 121.223 0.054 0.000 1.989 169 L HA -0.223 4.117 4.340 0.000 0.000 0.211 169 L C 2.108 179.031 176.870 0.088 0.000 1.071 169 L CA 2.237 57.115 54.840 0.064 0.000 0.749 169 L CB -0.306 41.814 42.059 0.101 0.000 0.890 169 L HN 0.489 nan 8.230 nan 0.000 0.431 170 C N -0.493 118.875 119.300 0.113 0.000 2.491 170 C HA -0.049 4.411 4.460 0.000 0.000 0.277 170 C C 2.466 177.579 174.990 0.205 0.000 1.455 170 C CA 0.417 59.525 59.018 0.149 0.000 1.758 170 C CB -1.283 26.552 27.740 0.159 0.000 1.745 170 C HN 0.462 nan 8.230 nan 0.000 0.558 171 K N 0.547 121.067 120.400 0.199 0.000 2.348 171 K HA 0.029 4.349 4.320 0.000 0.000 0.194 171 K C 2.293 178.941 176.600 0.080 0.000 1.052 171 K CA 0.056 56.440 56.287 0.161 0.000 1.004 171 K CB 0.007 32.638 32.500 0.217 0.000 0.873 171 K HN 0.168 nan 8.250 nan 0.000 0.523 172 K N 1.065 121.506 120.400 0.068 0.000 1.967 172 K HA -0.101 4.219 4.320 0.000 0.000 0.212 172 K C 1.940 178.561 176.600 0.034 0.000 1.044 172 K CA 1.490 57.801 56.287 0.040 0.000 0.942 172 K CB -0.146 32.371 32.500 0.030 0.000 0.726 172 K HN 0.045 nan 8.250 nan 0.000 0.440 173 M N -0.277 119.347 119.600 0.039 0.000 2.200 173 M HA 0.085 4.565 4.480 0.000 0.000 0.265 173 M C -0.058 176.262 176.300 0.034 0.000 1.066 173 M CA 1.607 56.927 55.300 0.033 0.000 1.127 173 M CB -0.100 32.521 32.600 0.035 0.000 1.379 173 M HN 0.407 nan 8.290 nan 0.000 0.420 174 G N 1.125 109.954 108.800 0.048 0.000 3.035 174 G HA2 0.094 4.054 3.960 0.000 0.000 0.674 174 G HA3 0.094 4.054 3.960 0.000 0.000 0.674 174 G C -0.707 174.216 174.900 0.038 0.000 1.159 174 G CA -0.273 44.852 45.100 0.040 0.000 1.098 174 G HN 1.069 nan 8.290 nan 0.000 0.473 175 V N 0.391 120.341 119.914 0.061 0.000 2.815 175 V HA 0.976 5.096 4.120 0.000 0.000 0.314 175 V C -1.981 174.123 176.094 0.016 0.000 1.064 175 V CA -2.610 59.721 62.300 0.051 0.000 0.952 175 V CB 2.140 34.012 31.823 0.082 0.000 1.020 175 V HN 0.575 nan 8.190 nan 0.000 0.439 176 P HA 0.267 nan 4.420 nan 0.000 0.277 176 P C -0.999 176.281 177.300 -0.032 0.000 1.354 176 P CA 0.065 63.104 63.100 -0.101 0.000 0.891 176 P CB -0.268 31.390 31.700 -0.069 0.000 1.058 177 Y N 2.152 122.463 120.300 0.018 0.000 2.289 177 Y HA 0.749 5.299 4.550 0.000 0.000 0.332 177 Y C -0.144 175.767 175.900 0.019 0.000 1.324 177 Y CA -1.863 56.250 58.100 0.020 0.000 1.478 177 Y CB 0.316 38.789 38.460 0.023 0.000 1.378 177 Y HN 0.544 nan 8.280 nan 0.000 0.558 178 A N 1.101 124.121 122.820 0.333 0.000 2.574 178 A HA 0.635 4.955 4.320 0.000 0.000 0.297 178 A C -1.516 176.173 177.584 0.174 0.000 1.062 178 A CA -0.931 51.246 52.037 0.233 0.000 0.686 178 A CB 0.875 19.943 19.000 0.113 0.000 1.285 178 A HN 0.759 nan 8.150 nan 0.000 0.403 179 I N 2.538 123.190 120.570 0.137 0.000 2.325 179 I HA 0.346 4.516 4.170 0.000 0.000 0.291 179 I C 0.606 176.753 176.117 0.051 0.000 1.019 179 I CA -0.642 60.701 61.300 0.072 0.000 1.302 179 I CB 1.385 39.424 38.000 0.065 0.000 1.401 179 I HN 0.593 nan 8.210 nan 0.000 0.485 180 V N 3.666 123.600 119.914 0.034 0.000 3.214 180 V HA 0.272 4.392 4.120 0.000 0.000 0.306 180 V C 1.077 177.182 176.094 0.019 0.000 1.078 180 V CA -0.397 61.918 62.300 0.026 0.000 1.077 180 V CB 1.074 32.910 31.823 0.021 0.000 1.121 180 V HN 0.804 nan 8.190 nan 0.000 0.468 181 K N 0.995 121.404 120.400 0.015 0.000 2.076 181 K HA 0.339 4.659 4.320 0.000 0.000 0.204 181 K C 0.782 177.386 176.600 0.007 0.000 1.051 181 K CA 1.163 57.457 56.287 0.012 0.000 0.949 181 K CB -0.008 32.498 32.500 0.011 0.000 0.726 181 K HN 1.090 nan 8.250 nan 0.000 0.443 182 G N -0.648 108.155 108.800 0.005 0.000 2.600 182 G HA2 0.133 4.093 3.960 0.000 0.000 0.293 182 G HA3 0.133 4.093 3.960 0.000 0.000 0.293 182 G C -0.689 174.211 174.900 0.000 0.000 1.408 182 G CA -0.449 44.652 45.100 0.002 0.000 0.782 182 G HN 0.102 nan 8.290 nan 0.000 0.482 183 K N -1.248 119.151 120.400 -0.002 0.000 2.262 183 K HA 0.392 4.712 4.320 0.000 0.000 0.200 183 K C 2.103 178.698 176.600 -0.008 0.000 1.049 183 K CA 1.349 57.634 56.287 -0.004 0.000 0.979 183 K CB 0.211 32.708 32.500 -0.004 0.000 0.773 183 K HN 0.411 nan 8.250 nan 0.000 0.474 184 A N 1.709 124.524 122.820 -0.008 0.000 2.019 184 A HA -0.018 4.302 4.320 0.000 0.000 0.219 184 A C 1.459 179.034 177.584 -0.015 0.000 1.164 184 A CA 0.823 52.853 52.037 -0.011 0.000 0.644 184 A CB -0.109 18.885 19.000 -0.009 0.000 0.805 184 A HN 0.160 nan 8.150 nan 0.000 0.449 185 R N -1.126 119.367 120.500 -0.012 0.000 2.748 185 R HA 0.313 4.653 4.340 0.000 0.000 0.395 185 R C 0.440 176.732 176.300 -0.012 0.000 1.128 185 R CA -0.206 55.886 56.100 -0.014 0.000 1.042 185 R CB -0.079 30.215 30.300 -0.010 0.000 1.392 185 R HN 0.455 nan 8.270 nan 0.000 0.582 186 L N -0.541 120.675 121.223 -0.012 0.000 2.187 186 L HA 0.322 4.662 4.340 0.000 0.000 0.197 186 L C 1.915 178.771 176.870 -0.022 0.000 1.090 186 L CA 1.917 56.752 54.840 -0.007 0.000 0.781 186 L CB -0.888 41.173 42.059 0.003 0.000 0.956 186 L HN 0.255 nan 8.230 nan 0.000 0.463 187 G N -1.612 107.166 108.800 -0.037 0.000 2.422 187 G HA2 -0.188 3.772 3.960 0.000 0.000 0.218 187 G HA3 -0.188 3.772 3.960 0.000 0.000 0.218 187 G C 1.305 176.146 174.900 -0.099 0.000 1.140 187 G CA 1.187 46.238 45.100 -0.081 0.000 0.775 187 G HN 0.443 nan 8.290 nan 0.000 0.545 188 T N 1.333 115.847 114.554 -0.067 0.000 2.821 188 T HA 0.021 4.371 4.350 0.000 0.000 0.267 188 T C 2.058 176.724 174.700 -0.056 0.000 1.046 188 T CA 0.417 62.480 62.100 -0.061 0.000 1.139 188 T CB -0.011 68.832 68.868 -0.042 0.000 0.871 188 T HN 0.035 nan 8.240 nan 0.000 0.454 189 L N 0.884 122.081 121.223 -0.044 0.000 2.509 189 L HA 0.159 4.499 4.340 0.000 0.000 0.222 189 L C 2.282 179.129 176.870 -0.039 0.000 1.123 189 L CA 0.732 55.552 54.840 -0.034 0.000 0.856 189 L CB -0.706 41.343 42.059 -0.018 0.000 0.985 189 L HN 0.211 nan 8.230 nan 0.000 0.456 190 V N -0.304 119.576 119.914 -0.057 0.000 2.346 190 V HA -0.011 4.109 4.120 0.000 0.000 0.244 190 V C 0.444 176.478 176.094 -0.101 0.000 1.037 190 V CA 0.505 62.765 62.300 -0.067 0.000 1.029 190 V CB -0.377 31.397 31.823 -0.082 0.000 0.663 190 V HN 0.618 nan 8.190 nan 0.000 0.454 191 N N 0.998 119.619 118.700 -0.132 0.000 2.728 191 N HA -0.109 4.631 4.740 0.000 0.000 0.271 191 N C -0.435 174.955 175.510 -0.199 0.000 1.212 191 N CA 0.137 53.108 53.050 -0.130 0.000 0.646 191 N CB -0.621 37.813 38.487 -0.089 0.000 0.976 191 N HN 0.580 nan 8.380 nan 0.000 0.544 192 Q N 0.946 120.599 119.800 -0.245 0.000 3.240 192 Q HA 0.416 4.756 4.340 0.000 0.000 0.302 192 Q C 0.749 176.633 176.000 -0.194 0.000 0.991 192 Q CA -0.725 54.878 55.803 -0.333 0.000 0.728 192 Q CB 1.000 29.402 28.738 -0.560 0.000 2.946 192 Q HN 0.197 nan 8.270 nan 0.000 0.348 193 K N 0.311 120.606 120.400 -0.174 0.000 2.079 193 K HA 0.084 4.404 4.320 0.000 0.000 0.214 193 K C 1.109 177.647 176.600 -0.102 0.000 1.024 193 K CA 1.180 57.404 56.287 -0.105 0.000 0.948 193 K CB -0.235 32.224 32.500 -0.069 0.000 0.830 193 K HN 0.623 nan 8.250 nan 0.000 0.452 194 T N -1.492 113.006 114.554 -0.093 0.000 2.833 194 T HA 0.115 4.465 4.350 0.000 0.000 0.292 194 T C 0.406 175.067 174.700 -0.066 0.000 1.031 194 T CA -0.812 61.251 62.100 -0.062 0.000 0.937 194 T CB 1.293 70.141 68.868 -0.034 0.000 1.256 194 T HN 0.018 nan 8.240 nan 0.000 0.551 195 S N 0.625 116.302 115.700 -0.040 0.000 2.416 195 S HA 0.514 4.984 4.470 0.000 0.000 0.302 195 S C 0.212 174.801 174.600 -0.019 0.000 1.120 195 S CA -0.830 57.352 58.200 -0.031 0.000 1.067 195 S CB -1.482 61.706 63.200 -0.021 0.000 1.057 195 S HN 0.981 nan 8.310 nan 0.000 0.518 196 A N 4.250 127.058 122.820 -0.019 0.000 2.409 196 A HA 0.382 4.702 4.320 0.000 0.000 0.262 196 A C 1.453 179.049 177.584 0.020 0.000 1.113 196 A CA -0.402 51.645 52.037 0.016 0.000 0.790 196 A CB 0.289 19.311 19.000 0.036 0.000 1.046 196 A HN 1.345 nan 8.150 nan 0.000 0.496 197 V N -0.123 119.807 119.914 0.026 0.000 2.719 197 V HA 0.417 4.537 4.120 0.000 0.000 0.252 197 V C 0.896 176.993 176.094 0.006 0.000 1.065 197 V CA 1.402 63.706 62.300 0.007 0.000 1.086 197 V CB -1.578 30.240 31.823 -0.008 0.000 0.700 197 V HN 1.580 nan 8.190 nan 0.000 0.467 198 A N -1.115 121.722 122.820 0.028 0.000 2.557 198 A HA 0.993 5.313 4.320 0.000 0.000 0.292 198 A C -0.694 176.931 177.584 0.069 0.000 1.139 198 A CA -0.232 51.821 52.037 0.026 0.000 0.665 198 A CB 1.078 20.074 19.000 -0.006 0.000 1.285 198 A HN 1.722 nan 8.150 nan 0.000 0.433 199 A N -0.812 122.046 122.820 0.063 0.000 2.564 199 A HA 0.779 5.099 4.320 0.000 0.000 0.291 199 A C -1.920 175.703 177.584 0.064 0.000 1.102 199 A CA -0.089 52.002 52.037 0.091 0.000 0.660 199 A CB 1.062 20.127 19.000 0.108 0.000 1.283 199 A HN 2.323 nan 8.150 nan 0.000 0.430 200 L N -2.252 119.009 121.223 0.064 0.000 2.466 200 L HA 0.815 5.155 4.340 0.000 0.000 0.258 200 L C -0.899 176.003 176.870 0.053 0.000 0.973 200 L CA -0.407 54.465 54.840 0.054 0.000 0.826 200 L CB 0.570 42.657 42.059 0.047 0.000 1.372 200 L HN 0.571 nan 8.230 nan 0.000 0.409 201 T N 1.931 116.517 114.554 0.054 0.000 2.728 201 T HA 0.291 4.641 4.350 0.000 0.000 0.296 201 T C 0.719 175.450 174.700 0.052 0.000 0.940 201 T CA -0.001 62.132 62.100 0.053 0.000 1.013 201 T CB 1.769 70.669 68.868 0.053 0.000 0.912 201 T HN 0.800 nan 8.240 nan 0.000 0.484 202 E N 3.161 123.394 120.200 0.054 0.000 2.156 202 E HA 0.135 4.485 4.350 0.000 0.000 0.225 202 E C 0.050 176.693 176.600 0.071 0.000 0.906 202 E CA 0.027 56.459 56.400 0.054 0.000 0.988 202 E CB 0.311 30.038 29.700 0.046 0.000 1.151 202 E HN 0.343 nan 8.360 nan 0.000 0.504 203 V N 2.402 122.381 119.914 0.108 0.000 2.583 203 V HA 0.213 4.333 4.120 0.000 0.000 0.287 203 V C 0.193 176.373 176.094 0.142 0.000 1.051 203 V CA 0.105 62.481 62.300 0.127 0.000 1.010 203 V CB 1.068 33.008 31.823 0.194 0.000 0.988 203 V HN 0.295 nan 8.190 nan 0.000 0.478 204 R N 2.353 122.907 120.500 0.089 0.000 2.486 204 R HA 0.693 5.033 4.340 0.000 0.000 0.286 204 R C 0.505 176.854 176.300 0.080 0.000 0.999 204 R CA -0.044 56.104 56.100 0.081 0.000 0.993 204 R CB 1.572 31.898 30.300 0.044 0.000 1.084 204 R HN 0.843 nan 8.270 nan 0.000 0.487 205 A N 1.679 124.559 122.820 0.101 0.000 3.513 205 A HA 0.042 4.362 4.320 0.000 0.000 0.195 205 A C 1.475 179.083 177.584 0.041 0.000 2.063 205 A CA 0.158 52.246 52.037 0.085 0.000 1.375 205 A CB -0.364 18.723 19.000 0.145 0.000 1.204 205 A HN 0.820 nan 8.150 nan 0.000 0.385 206 E N -0.389 119.837 120.200 0.044 0.000 2.166 206 E HA -0.032 4.318 4.350 0.000 0.000 0.192 206 E C -0.586 176.030 176.600 0.026 0.000 0.967 206 E CA 0.101 56.517 56.400 0.028 0.000 0.840 206 E CB 0.055 29.770 29.700 0.026 0.000 0.795 206 E HN 0.446 nan 8.360 nan 0.000 0.470 207 D N 1.085 121.505 120.400 0.033 0.000 2.348 207 D HA 0.007 4.647 4.640 0.000 0.000 0.259 207 D C 0.233 176.550 176.300 0.028 0.000 1.296 207 D CA 0.426 54.443 54.000 0.029 0.000 0.931 207 D CB 1.129 41.948 40.800 0.032 0.000 1.067 207 D HN 0.296 nan 8.370 nan 0.000 0.503 208 E N 1.693 121.905 120.200 0.021 0.000 2.564 208 E HA 0.109 4.459 4.350 0.000 0.000 0.203 208 E C 1.545 178.154 176.600 0.015 0.000 0.867 208 E CA -0.045 56.366 56.400 0.018 0.000 1.250 208 E CB 0.201 29.909 29.700 0.014 0.000 1.215 208 E HN 0.278 nan 8.360 nan 0.000 0.566 209 A N 1.252 124.079 122.820 0.012 0.000 1.929 209 A HA 0.107 4.427 4.320 0.000 0.000 0.216 209 A C 2.258 179.848 177.584 0.011 0.000 1.176 209 A CA 1.556 53.599 52.037 0.010 0.000 0.628 209 A CB -0.487 18.518 19.000 0.008 0.000 0.816 209 A HN 0.348 nan 8.150 nan 0.000 0.444 210 A N -0.666 122.162 122.820 0.014 0.000 1.898 210 A HA 0.096 4.416 4.320 0.000 0.000 0.214 210 A C 2.012 179.606 177.584 0.017 0.000 1.183 210 A CA 1.426 53.472 52.037 0.014 0.000 0.622 210 A CB -0.525 18.484 19.000 0.016 0.000 0.824 210 A HN 0.569 nan 8.150 nan 0.000 0.444 211 L N -0.198 121.037 121.223 0.020 0.000 2.275 211 L HA 0.006 4.346 4.340 0.000 0.000 0.215 211 L C 2.489 179.371 176.870 0.019 0.000 1.119 211 L CA 1.635 56.488 54.840 0.023 0.000 0.790 211 L CB -0.523 41.553 42.059 0.028 0.000 0.919 211 L HN 0.340 nan 8.230 nan 0.000 0.443 212 A N -1.309 121.519 122.820 0.014 0.000 2.067 212 A HA -0.097 4.223 4.320 0.000 0.000 0.219 212 A C 1.860 179.448 177.584 0.007 0.000 1.158 212 A CA 1.130 53.173 52.037 0.009 0.000 0.661 212 A CB -0.287 18.717 19.000 0.006 0.000 0.801 212 A HN 0.295 nan 8.150 nan 0.000 0.452 213 K N -0.803 119.603 120.400 0.010 0.000 2.440 213 K HA 0.334 4.654 4.320 0.000 0.000 0.206 213 K C 0.518 177.126 176.600 0.013 0.000 1.025 213 K CA 0.008 56.301 56.287 0.009 0.000 1.135 213 K CB 0.335 32.840 32.500 0.008 0.000 0.856 213 K HN 0.351 nan 8.250 nan 0.000 0.502 214 L N -0.130 121.103 121.223 0.018 0.000 2.286 214 L HA -0.030 4.310 4.340 0.000 0.000 0.203 214 L C 2.116 179.002 176.870 0.027 0.000 1.068 214 L CA 0.732 55.587 54.840 0.025 0.000 0.811 214 L CB -0.637 41.439 42.059 0.030 0.000 0.989 214 L HN -0.068 nan 8.230 nan 0.000 0.467 215 V N -4.183 115.744 119.914 0.021 0.000 2.239 215 V HA -0.038 4.082 4.120 0.000 0.000 0.242 215 V C 1.081 177.171 176.094 -0.007 0.000 1.038 215 V CA 1.030 63.338 62.300 0.014 0.000 1.002 215 V CB -1.079 30.750 31.823 0.010 0.000 0.641 215 V HN 0.281 nan 8.190 nan 0.000 0.449 216 S N 0.976 116.669 115.700 -0.011 0.000 3.170 216 S HA 0.471 4.941 4.470 0.000 0.000 0.257 216 S C 0.788 175.380 174.600 -0.012 0.000 1.284 216 S CA 0.245 58.432 58.200 -0.022 0.000 0.973 216 S CB 0.169 63.356 63.200 -0.022 0.000 1.330 216 S HN 0.911 nan 8.310 nan 0.000 0.493 217 T N -0.723 113.825 114.554 -0.010 0.000 3.408 217 T HA 0.229 4.579 4.350 0.000 0.000 0.273 217 T C 1.515 176.212 174.700 -0.004 0.000 0.983 217 T CA -0.241 61.858 62.100 -0.002 0.000 1.087 217 T CB -0.574 68.299 68.868 0.008 0.000 1.170 217 T HN 0.402 nan 8.240 nan 0.000 0.456 218 I N 1.089 121.658 120.570 -0.002 0.000 2.270 218 I HA 0.181 4.351 4.170 0.000 0.000 0.239 218 I C 0.397 176.486 176.117 -0.046 0.000 1.080 218 I CA 1.276 62.575 61.300 -0.002 0.000 1.383 218 I CB 0.274 38.296 38.000 0.037 0.000 1.097 218 I HN 0.183 nan 8.210 nan 0.000 0.420 219 D N 0.000 120.344 120.400 -0.094 0.000 6.856 219 D HA 0.000 4.640 4.640 0.000 0.000 0.175 219 D CA 0.000 53.907 54.000 -0.155 0.000 0.868 219 D CB 0.000 40.600 40.800 -0.333 0.000 0.688 219 D HN 0.000 nan 8.370 nan 0.000 0.683