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 3lvh_1_F DATA FIRST_RESID 91 DATA SEQUENCE QADRLTQEPE SIRKWREEQR KRLQELDAAS KVMEQEWREK AKKDLEEWNQ DATA SEQUENCE RQSEQVEKNK INNRIADKAF YQQPDADIX? ?????????? ?????????? DATA SEQUENCE ?????????? ??? 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 91 Q HA 0.000 nan 4.340 nan 0.000 0.214 91 Q C 0.000 176.002 176.000 0.003 0.000 1.003 91 Q CA 0.000 55.805 55.803 0.004 0.000 1.022 91 Q CB 0.000 28.741 28.738 0.004 0.000 1.108 92 A N -0.726 122.095 122.820 0.002 0.000 2.548 92 A HA 0.282 4.603 4.320 0.001 0.000 0.236 92 A C 0.288 177.872 177.584 0.001 0.000 1.246 92 A CA 0.499 52.536 52.037 0.001 0.000 0.993 92 A CB 0.498 19.499 19.000 0.001 0.000 1.209 92 A HN 0.646 nan 8.150 nan 0.000 0.570 93 D N -1.841 118.559 120.400 0.000 0.000 2.489 93 D HA 0.022 4.662 4.640 0.001 0.000 0.343 93 D C 1.480 177.779 176.300 -0.001 0.000 1.295 93 D CA 0.154 54.154 54.000 -0.001 0.000 0.908 93 D CB 0.487 41.286 40.800 -0.002 0.000 1.382 93 D HN 0.239 nan 8.370 nan 0.000 0.468 94 R N 0.933 121.433 120.500 0.000 0.000 2.189 94 R HA 0.118 4.459 4.340 0.001 0.000 0.218 94 R C 1.504 177.806 176.300 0.004 0.000 1.074 94 R CA 1.199 57.299 56.100 0.001 0.000 0.991 94 R CB -0.242 30.059 30.300 0.003 0.000 0.883 94 R HN 0.151 nan 8.270 nan 0.000 0.457 95 L N -1.005 120.221 121.223 0.005 0.000 2.766 95 L HA 0.219 4.559 4.340 0.001 0.000 0.242 95 L C 1.304 178.179 176.870 0.008 0.000 1.136 95 L CA 0.403 55.249 54.840 0.009 0.000 0.933 95 L CB 0.591 42.657 42.059 0.011 0.000 1.241 95 L HN 0.173 nan 8.230 nan 0.000 0.522 96 T N -1.440 113.116 114.554 0.004 0.000 3.037 96 T HA -0.055 4.295 4.350 0.001 0.000 0.251 96 T C 1.677 176.378 174.700 0.001 0.000 1.079 96 T CA 0.452 62.554 62.100 0.003 0.000 1.067 96 T CB 0.254 69.123 68.868 0.002 0.000 0.948 96 T HN 0.075 nan 8.240 nan 0.000 0.496 97 Q N 1.553 121.352 119.800 -0.002 0.000 2.050 97 Q HA -0.066 4.274 4.340 0.001 0.000 0.202 97 Q C 1.763 177.757 176.000 -0.010 0.000 0.980 97 Q CA 1.942 57.740 55.803 -0.008 0.000 0.840 97 Q CB -0.047 28.684 28.738 -0.011 0.000 0.898 97 Q HN 0.704 nan 8.270 nan 0.000 0.424 98 E N -1.010 119.188 120.200 -0.004 0.000 2.162 98 E HA 0.041 4.392 4.350 0.001 0.000 0.193 98 E C -1.321 175.288 176.600 0.015 0.000 0.953 98 E CA -0.108 56.291 56.400 -0.001 0.000 0.849 98 E CB -0.302 29.401 29.700 0.005 0.000 0.810 98 E HN 0.230 nan 8.360 nan 0.000 0.470 99 P HA -0.053 nan 4.420 nan 0.000 0.299 99 P C -0.557 176.753 177.300 0.018 0.000 1.515 99 P CA 1.004 64.118 63.100 0.024 0.000 0.770 99 P CB -0.005 31.708 31.700 0.022 0.000 1.614 100 E N -2.305 117.903 120.200 0.014 0.000 2.904 100 E HA 0.185 4.536 4.350 0.001 0.000 0.162 100 E C 0.183 176.787 176.600 0.007 0.000 0.909 100 E CA 0.135 56.541 56.400 0.010 0.000 1.368 100 E CB 0.265 29.969 29.700 0.006 0.000 1.007 100 E HN -0.018 nan 8.360 nan 0.000 0.451 101 S N -0.567 115.138 115.700 0.009 0.000 2.551 101 S HA 0.077 4.547 4.470 0.001 0.000 0.236 101 S C 1.393 175.997 174.600 0.006 0.000 0.915 101 S CA -0.096 58.104 58.200 -0.001 0.000 1.525 101 S CB 0.102 63.291 63.200 -0.018 0.000 1.256 101 S HN 0.299 nan 8.310 nan 0.000 0.641 102 I N 0.135 120.726 120.570 0.035 0.000 2.480 102 I HA 0.253 4.424 4.170 0.001 0.000 0.251 102 I C 2.075 178.267 176.117 0.125 0.000 1.124 102 I CA 0.754 62.103 61.300 0.083 0.000 1.444 102 I CB -0.316 37.751 38.000 0.111 0.000 1.098 102 I HN 0.007 nan 8.210 nan 0.000 0.428 103 R N 1.752 122.304 120.500 0.087 0.000 2.371 103 R HA -0.131 4.210 4.340 0.001 0.000 0.226 103 R C 1.882 178.240 176.300 0.096 0.000 1.132 103 R CA 0.983 57.135 56.100 0.085 0.000 1.027 103 R CB -0.301 30.031 30.300 0.052 0.000 0.848 103 R HN 0.278 nan 8.270 nan 0.000 0.479 104 K N -0.866 119.591 120.400 0.095 0.000 2.001 104 K HA -0.147 4.173 4.320 0.001 0.000 0.208 104 K C 1.567 178.277 176.600 0.183 0.000 1.048 104 K CA 1.174 57.514 56.287 0.089 0.000 0.932 104 K CB -0.664 31.855 32.500 0.031 0.000 0.715 104 K HN 0.266 nan 8.250 nan 0.000 0.437 105 W N 2.504 123.804 121.300 -0.000 0.000 2.374 105 W HA -0.116 4.544 4.660 -0.000 0.000 0.288 105 W C 2.072 178.591 176.519 -0.000 0.000 1.218 105 W CA 0.764 58.109 57.345 -0.000 0.000 1.245 105 W CB -0.253 29.207 29.460 -0.000 0.000 1.126 105 W HN 0.046 nan 8.180 nan 0.000 0.545 106 R N 0.357 120.975 120.500 0.195 0.000 2.082 106 R HA -0.131 4.209 4.340 0.001 0.000 0.228 106 R C 1.841 178.170 176.300 0.048 0.000 1.140 106 R CA 1.585 57.729 56.100 0.073 0.000 0.920 106 R CB -1.192 29.146 30.300 0.064 0.000 0.828 106 R HN 0.196 nan 8.270 nan 0.000 0.430 107 E N 0.827 121.062 120.200 0.058 0.000 2.401 107 E HA -0.183 4.168 4.350 0.001 0.000 0.199 107 E C 1.608 178.235 176.600 0.044 0.000 1.023 107 E CA 0.997 57.422 56.400 0.040 0.000 0.859 107 E CB 0.066 29.789 29.700 0.037 0.000 0.780 107 E HN 0.474 nan 8.360 nan 0.000 0.523 108 E N 0.550 120.793 120.200 0.071 0.000 2.318 108 E HA -0.092 4.258 4.350 0.001 0.000 0.193 108 E C 1.836 178.464 176.600 0.047 0.000 0.998 108 E CA 0.644 57.088 56.400 0.074 0.000 0.859 108 E CB -0.088 29.690 29.700 0.129 0.000 0.812 108 E HN 0.001 nan 8.360 nan 0.000 0.492 109 Q N 0.378 120.189 119.800 0.018 0.000 2.245 109 Q HA -0.024 4.316 4.340 0.001 0.000 0.201 109 Q C 1.931 177.920 176.000 -0.019 0.000 0.955 109 Q CA 1.433 57.220 55.803 -0.026 0.000 0.870 109 Q CB 0.081 28.769 28.738 -0.084 0.000 0.945 109 Q HN 0.557 nan 8.270 nan 0.000 0.461 110 R N -0.499 119.997 120.500 -0.006 0.000 2.312 110 R HA 0.105 4.446 4.340 0.001 0.000 0.205 110 R C 1.702 178.003 176.300 0.003 0.000 0.904 110 R CA 0.286 56.383 56.100 -0.005 0.000 1.052 110 R CB 0.149 30.447 30.300 -0.003 0.000 1.014 110 R HN -0.199 nan 8.270 nan 0.000 0.503 111 K N 0.660 121.066 120.400 0.011 0.000 2.367 111 K HA 0.091 4.412 4.320 0.001 0.000 0.194 111 K C 0.743 177.351 176.600 0.012 0.000 1.027 111 K CA 0.007 56.303 56.287 0.014 0.000 1.075 111 K CB 0.233 32.748 32.500 0.025 0.000 0.845 111 K HN 0.053 nan 8.250 nan 0.000 0.529 112 R N 1.277 121.781 120.500 0.008 0.000 1.121 112 R HA 0.094 4.435 4.340 0.001 0.000 0.083 112 R C 0.988 177.287 176.300 -0.002 0.000 1.153 112 R CA -0.050 56.052 56.100 0.004 0.000 2.054 112 R CB -1.201 29.096 30.300 -0.005 0.000 0.854 112 R HN 0.078 nan 8.270 nan 0.000 0.703 113 L N 0.230 121.449 121.223 -0.008 0.000 6.998 113 L HA -0.430 3.910 4.340 0.001 0.000 0.153 113 L C 0.969 177.835 176.870 -0.007 0.000 1.261 113 L CA 3.095 57.929 54.840 -0.009 0.000 1.569 113 L CB -1.212 40.841 42.059 -0.009 0.000 2.621 113 L HN 0.978 nan 8.230 nan 0.000 1.065 114 Q N -1.842 117.953 119.800 -0.008 0.000 1.748 114 Q HA -0.387 3.953 4.340 0.001 0.000 0.350 114 Q C 1.046 177.040 176.000 -0.011 0.000 0.773 114 Q CA 2.866 58.663 55.803 -0.010 0.000 0.909 114 Q CB -1.665 27.069 28.738 -0.006 0.000 3.006 114 Q HN 0.810 nan 8.270 nan 0.000 0.690 115 E N -0.296 119.899 120.200 -0.009 0.000 2.464 115 E HA -0.301 4.049 4.350 0.001 0.000 0.250 115 E C 1.644 178.238 176.600 -0.010 0.000 1.063 115 E CA 2.787 59.181 56.400 -0.009 0.000 1.155 115 E CB -0.663 29.035 29.700 -0.003 0.000 1.041 115 E HN 0.386 nan 8.360 nan 0.000 0.495 116 L N 0.508 121.728 121.223 -0.005 0.000 1.941 116 L HA -0.218 4.122 4.340 0.001 0.000 0.224 116 L C 2.272 179.138 176.870 -0.007 0.000 1.081 116 L CA 2.451 57.290 54.840 -0.002 0.000 0.784 116 L CB -1.453 40.606 42.059 0.001 0.000 0.894 116 L HN 0.265 nan 8.230 nan 0.000 0.436 117 D N -1.235 119.159 120.400 -0.009 0.000 2.133 117 D HA -0.181 4.459 4.640 0.001 0.000 0.195 117 D C 2.092 178.376 176.300 -0.026 0.000 0.997 117 D CA 1.363 55.355 54.000 -0.013 0.000 0.840 117 D CB 0.025 40.817 40.800 -0.013 0.000 0.947 117 D HN 0.363 nan 8.370 nan 0.000 0.452 118 A N 0.634 123.438 122.820 -0.028 0.000 1.883 118 A HA -0.085 4.236 4.320 0.001 0.000 0.217 118 A C 2.341 179.890 177.584 -0.059 0.000 1.186 118 A CA 2.486 54.498 52.037 -0.041 0.000 0.624 118 A CB -1.275 17.705 19.000 -0.033 0.000 0.822 118 A HN 0.307 nan 8.150 nan 0.000 0.444 119 A N -0.728 122.064 122.820 -0.047 0.000 1.879 119 A HA -0.309 4.011 4.320 0.001 0.000 0.222 119 A C 2.509 180.030 177.584 -0.106 0.000 1.368 119 A CA 2.909 54.913 52.037 -0.055 0.000 0.707 119 A CB -1.431 17.559 19.000 -0.017 0.000 0.846 119 A HN 0.530 nan 8.150 nan 0.000 0.468 120 S N -1.083 114.570 115.700 -0.078 0.000 2.368 120 S HA -0.133 4.338 4.470 0.001 0.000 0.224 120 S C 1.999 176.474 174.600 -0.209 0.000 1.029 120 S CA 1.604 59.736 58.200 -0.113 0.000 0.988 120 S CB -0.313 62.904 63.200 0.028 0.000 0.838 120 S HN 0.557 nan 8.310 nan 0.000 0.462 121 K N 0.515 120.837 120.400 -0.130 0.000 2.000 121 K HA -0.173 4.147 4.320 0.001 0.000 0.218 121 K C 2.138 178.618 176.600 -0.199 0.000 1.053 121 K CA 2.091 58.303 56.287 -0.124 0.000 0.946 121 K CB -0.698 31.753 32.500 -0.082 0.000 0.723 121 K HN 0.474 nan 8.250 nan 0.000 0.446 122 V N -1.540 118.255 119.914 -0.199 0.000 2.379 122 V HA -0.169 3.952 4.120 0.001 0.000 0.245 122 V C 2.078 177.947 176.094 -0.374 0.000 1.044 122 V CA 1.226 63.395 62.300 -0.219 0.000 1.036 122 V CB -0.487 31.248 31.823 -0.147 0.000 0.664 122 V HN 0.160 nan 8.190 nan 0.000 0.453 123 M N 1.039 120.351 119.600 -0.479 0.000 2.279 123 M HA -0.050 4.431 4.480 0.001 0.000 0.264 123 M C 2.009 177.227 176.300 -1.805 0.000 1.062 123 M CA 2.035 56.846 55.300 -0.814 0.000 1.099 123 M CB -1.335 30.901 32.600 -0.606 0.000 1.394 123 M HN 0.769 nan 8.290 nan 0.000 0.426 124 E N 0.877 120.238 120.200 -1.398 0.000 2.001 124 E HA -0.218 4.132 4.350 0.001 0.000 0.193 124 E C 1.940 178.160 176.600 -0.633 0.000 0.994 124 E CA 1.764 57.536 56.400 -1.046 0.000 0.815 124 E CB -0.626 28.892 29.700 -0.305 0.000 0.770 124 E HN 0.438 nan 8.360 nan 0.000 0.453 125 Q N 0.240 119.824 119.800 -0.360 0.000 2.368 125 Q HA -0.210 4.130 4.340 0.001 0.000 0.210 125 Q C 1.476 177.368 176.000 -0.180 0.000 0.982 125 Q CA 1.938 57.629 55.803 -0.185 0.000 0.884 125 Q CB -0.007 28.651 28.738 -0.134 0.000 0.933 125 Q HN 0.372 nan 8.270 nan 0.000 0.460 126 E N 0.286 120.295 120.200 -0.319 0.000 2.048 126 E HA -0.048 4.302 4.350 0.001 0.000 0.193 126 E C 1.695 178.275 176.600 -0.033 0.000 0.956 126 E CA 1.497 57.788 56.400 -0.183 0.000 0.846 126 E CB -1.027 28.549 29.700 -0.205 0.000 0.827 126 E HN 0.446 nan 8.360 nan 0.000 0.466 127 W N 1.729 123.026 121.300 -0.005 0.000 2.321 127 W HA -0.155 4.505 4.660 0.000 0.000 0.285 127 W C 1.725 178.238 176.519 -0.009 0.000 1.213 127 W CA 1.366 58.706 57.345 -0.008 0.000 1.205 127 W CB -1.123 28.331 29.460 -0.009 0.000 1.134 127 W HN 0.039 nan 8.180 nan 0.000 0.549 128 R N 0.972 121.793 120.500 0.535 0.000 2.073 128 R HA -0.124 4.216 4.340 0.001 0.000 0.229 128 R C 2.273 178.664 176.300 0.152 0.000 1.120 128 R CA 1.731 58.030 56.100 0.332 0.000 0.967 128 R CB -0.696 29.779 30.300 0.292 0.000 0.862 128 R HN 0.572 nan 8.270 nan 0.000 0.436 129 E N 1.172 121.433 120.200 0.101 0.000 2.265 129 E HA -0.218 4.133 4.350 0.001 0.000 0.196 129 E C 1.580 178.218 176.600 0.065 0.000 0.996 129 E CA 1.264 57.699 56.400 0.058 0.000 0.832 129 E CB 0.023 29.739 29.700 0.027 0.000 0.756 129 E HN 0.181 nan 8.360 nan 0.000 0.491 130 K N 0.506 120.962 120.400 0.093 0.000 2.044 130 K HA 0.036 4.357 4.320 0.001 0.000 0.204 130 K C 2.247 178.884 176.600 0.062 0.000 1.049 130 K CA 1.062 57.398 56.287 0.081 0.000 0.945 130 K CB -0.190 32.377 32.500 0.112 0.000 0.724 130 K HN 0.217 nan 8.250 nan 0.000 0.440 131 A N 2.234 125.096 122.820 0.070 0.000 1.986 131 A HA -0.262 4.058 4.320 0.001 0.000 0.220 131 A C 1.900 179.497 177.584 0.021 0.000 1.171 131 A CA 2.143 54.198 52.037 0.029 0.000 0.640 131 A CB -0.520 18.495 19.000 0.026 0.000 0.811 131 A HN 0.441 nan 8.150 nan 0.000 0.451 132 K N -1.398 119.026 120.400 0.039 0.000 2.243 132 K HA 0.015 4.335 4.320 0.001 0.000 0.201 132 K C 1.857 178.484 176.600 0.044 0.000 1.051 132 K CA 0.795 57.106 56.287 0.039 0.000 0.970 132 K CB -0.102 32.424 32.500 0.042 0.000 0.755 132 K HN 0.102 nan 8.250 nan 0.000 0.465 133 K N 2.059 122.485 120.400 0.042 0.000 1.987 133 K HA -0.204 4.117 4.320 0.001 0.000 0.216 133 K C 1.800 178.427 176.600 0.045 0.000 1.051 133 K CA 2.558 58.870 56.287 0.042 0.000 0.942 133 K CB -0.478 32.046 32.500 0.040 0.000 0.722 133 K HN 0.582 nan 8.250 nan 0.000 0.444 134 D N 0.275 120.697 120.400 0.036 0.000 2.144 134 D HA -0.182 4.458 4.640 0.001 0.000 0.199 134 D C 2.104 178.436 176.300 0.054 0.000 0.984 134 D CA 0.789 54.810 54.000 0.034 0.000 0.834 134 D CB -0.452 40.350 40.800 0.003 0.000 0.955 134 D HN 0.053 nan 8.370 nan 0.000 0.465 135 L N 0.671 121.917 121.223 0.039 0.000 1.970 135 L HA -0.173 4.168 4.340 0.001 0.000 0.212 135 L C 2.177 179.144 176.870 0.162 0.000 1.071 135 L CA 1.947 56.829 54.840 0.069 0.000 0.751 135 L CB -0.579 41.506 42.059 0.043 0.000 0.889 135 L HN 0.070 nan 8.230 nan 0.000 0.432 136 E N -1.089 119.180 120.200 0.115 0.000 2.333 136 E HA -0.250 4.100 4.350 0.001 0.000 0.198 136 E C 1.872 178.542 176.600 0.118 0.000 1.007 136 E CA 0.763 57.231 56.400 0.112 0.000 0.845 136 E CB 0.022 29.765 29.700 0.073 0.000 0.766 136 E HN 0.515 nan 8.360 nan 0.000 0.507 137 E N 0.607 120.880 120.200 0.122 0.000 2.005 137 E HA -0.218 4.132 4.350 0.001 0.000 0.198 137 E C 1.360 178.068 176.600 0.179 0.000 1.010 137 E CA 1.464 57.935 56.400 0.119 0.000 0.825 137 E CB -0.308 29.456 29.700 0.106 0.000 0.769 137 E HN 0.269 nan 8.360 nan 0.000 0.456 138 W N 1.843 123.146 121.300 0.006 0.000 2.286 138 W HA -0.381 4.280 4.660 0.001 0.000 0.341 138 W C 2.355 178.877 176.519 0.004 0.000 1.359 138 W CA 2.571 59.919 57.345 0.004 0.000 1.269 138 W CB -1.358 28.104 29.460 0.004 0.000 1.123 138 W HN 0.223 nan 8.180 nan 0.000 0.467 139 N N -0.165 118.645 118.700 0.184 0.000 2.027 139 N HA -0.293 4.447 4.740 0.001 0.000 0.200 139 N C 1.818 177.304 175.510 -0.039 0.000 1.042 139 N CA 2.766 55.823 53.050 0.011 0.000 0.871 139 N CB -1.116 37.417 38.487 0.076 0.000 1.063 139 N HN 0.520 nan 8.380 nan 0.000 0.438 140 Q N -0.150 119.654 119.800 0.007 0.000 1.948 140 Q HA -0.118 4.222 4.340 0.001 0.000 0.205 140 Q C 2.368 178.354 176.000 -0.023 0.000 0.992 140 Q CA 1.753 57.553 55.803 -0.005 0.000 0.849 140 Q CB -0.216 28.531 28.738 0.016 0.000 0.918 140 Q HN 0.328 nan 8.270 nan 0.000 0.421 141 R N 0.017 120.514 120.500 -0.005 0.000 2.134 141 R HA -0.250 4.090 4.340 0.001 0.000 0.248 141 R C 2.435 178.703 176.300 -0.054 0.000 1.143 141 R CA 2.012 58.105 56.100 -0.011 0.000 0.957 141 R CB -0.082 30.232 30.300 0.023 0.000 0.867 141 R HN 0.357 nan 8.270 nan 0.000 0.441 142 Q N -0.154 119.577 119.800 -0.115 0.000 2.014 142 Q HA -0.195 4.146 4.340 0.001 0.000 0.207 142 Q C 2.181 178.108 176.000 -0.122 0.000 0.993 142 Q CA 2.213 57.911 55.803 -0.175 0.000 0.850 142 Q CB -0.343 28.185 28.738 -0.350 0.000 0.916 142 Q HN 0.358 nan 8.270 nan 0.000 0.417 143 S N 1.604 117.236 115.700 -0.112 0.000 2.422 143 S HA -0.271 4.200 4.470 0.001 0.000 0.248 143 S C 1.847 176.415 174.600 -0.053 0.000 1.069 143 S CA 2.198 60.351 58.200 -0.077 0.000 1.214 143 S CB -0.614 62.551 63.200 -0.058 0.000 1.122 143 S HN 0.462 nan 8.310 nan 0.000 0.432 144 E N 0.876 121.053 120.200 -0.040 0.000 2.077 144 E HA -0.141 4.210 4.350 0.001 0.000 0.193 144 E C 2.530 179.113 176.600 -0.027 0.000 0.989 144 E CA 1.026 57.410 56.400 -0.028 0.000 0.800 144 E CB -0.160 29.529 29.700 -0.018 0.000 0.746 144 E HN 0.379 nan 8.360 nan 0.000 0.452 145 Q N 0.458 120.240 119.800 -0.031 0.000 1.993 145 Q HA -0.130 4.210 4.340 0.001 0.000 0.202 145 Q C 2.712 178.692 176.000 -0.032 0.000 0.984 145 Q CA 1.779 57.566 55.803 -0.027 0.000 0.837 145 Q CB -0.752 27.971 28.738 -0.026 0.000 0.902 145 Q HN 0.434 nan 8.270 nan 0.000 0.423 146 V N -0.514 119.372 119.914 -0.046 0.000 2.688 146 V HA -0.200 3.920 4.120 0.001 0.000 0.256 146 V C 1.999 178.071 176.094 -0.038 0.000 1.084 146 V CA 2.188 64.460 62.300 -0.047 0.000 1.103 146 V CB -0.392 31.392 31.823 -0.066 0.000 0.688 146 V HN 0.090 nan 8.190 nan 0.000 0.480 147 E N 0.959 121.138 120.200 -0.036 0.000 2.076 147 E HA -0.058 4.292 4.350 0.001 0.000 0.190 147 E C 2.222 178.810 176.600 -0.021 0.000 0.979 147 E CA 1.367 57.750 56.400 -0.028 0.000 0.807 147 E CB -0.341 29.343 29.700 -0.027 0.000 0.761 147 E HN 0.673 nan 8.360 nan 0.000 0.454 148 K N 0.089 120.478 120.400 -0.020 0.000 2.148 148 K HA -0.061 4.260 4.320 0.001 0.000 0.204 148 K C 1.829 178.420 176.600 -0.014 0.000 1.050 148 K CA 0.991 57.269 56.287 -0.015 0.000 0.942 148 K CB -0.109 32.383 32.500 -0.013 0.000 0.724 148 K HN 0.189 nan 8.250 nan 0.000 0.446 149 N N 0.676 119.365 118.700 -0.018 0.000 2.002 149 N HA -0.224 4.516 4.740 0.001 0.000 0.199 149 N C 1.559 177.060 175.510 -0.015 0.000 1.060 149 N CA 1.493 54.533 53.050 -0.017 0.000 0.867 149 N CB -0.093 38.381 38.487 -0.022 0.000 1.069 149 N HN 0.097 nan 8.380 nan 0.000 0.430 150 K N 1.024 121.415 120.400 -0.017 0.000 2.127 150 K HA -0.191 4.130 4.320 0.001 0.000 0.208 150 K C 2.262 178.855 176.600 -0.011 0.000 1.047 150 K CA 1.337 57.615 56.287 -0.014 0.000 0.927 150 K CB -0.594 31.896 32.500 -0.016 0.000 0.716 150 K HN 0.467 nan 8.250 nan 0.000 0.450 151 I N -0.124 120.439 120.570 -0.011 0.000 2.229 151 I HA -0.279 3.891 4.170 0.001 0.000 0.250 151 I C 0.313 176.426 176.117 -0.008 0.000 1.096 151 I CA 1.284 62.579 61.300 -0.009 0.000 1.358 151 I CB -0.398 37.597 38.000 -0.009 0.000 1.047 151 I HN -0.007 nan 8.210 nan 0.000 0.422 152 N N 1.715 120.411 118.700 -0.008 0.000 2.467 152 N HA 0.179 4.919 4.740 0.001 0.000 0.262 152 N C 0.050 175.556 175.510 -0.007 0.000 1.234 152 N CA 0.195 53.242 53.050 -0.006 0.000 0.952 152 N CB 0.290 38.773 38.487 -0.006 0.000 1.158 152 N HN 0.375 nan 8.380 nan 0.000 0.463 153 N N -0.727 117.970 118.700 -0.005 0.000 2.818 153 N HA -0.199 4.542 4.740 0.001 0.000 0.250 153 N C -0.171 175.336 175.510 -0.006 0.000 1.108 153 N CA 0.348 53.395 53.050 -0.005 0.000 0.745 153 N CB -0.239 38.244 38.487 -0.006 0.000 1.104 153 N HN 0.526 nan 8.380 nan 0.000 0.557 154 R N -0.182 120.314 120.500 -0.005 0.000 2.637 154 R HA 0.200 4.540 4.340 0.001 0.000 0.262 154 R C 0.831 177.128 176.300 -0.005 0.000 0.959 154 R CA 0.182 56.278 56.100 -0.005 0.000 1.061 154 R CB 0.457 30.754 30.300 -0.006 0.000 1.610 154 R HN 0.256 nan 8.270 nan 0.000 0.548 155 I N -1.101 119.466 120.570 -0.004 0.000 3.555 155 I HA 0.582 4.753 4.170 0.001 0.000 0.343 155 I C -0.251 175.864 176.117 -0.003 0.000 1.426 155 I CA -0.487 60.811 61.300 -0.004 0.000 1.157 155 I CB 0.893 38.891 38.000 -0.003 0.000 1.526 155 I HN 0.018 nan 8.210 nan 0.000 0.461 156 A N 1.607 124.425 122.820 -0.003 0.000 3.215 156 A HA -0.170 4.151 4.320 0.001 0.000 0.263 156 A C 0.470 178.052 177.584 -0.003 0.000 1.303 156 A CA 0.134 52.169 52.037 -0.003 0.000 0.736 156 A CB -1.937 17.061 19.000 -0.002 0.000 1.063 156 A HN 0.750 nan 8.150 nan 0.000 0.402 157 D N 0.164 120.562 120.400 -0.003 0.000 3.091 157 D HA -0.107 4.533 4.640 0.001 0.000 0.201 157 D C 1.412 177.710 176.300 -0.003 0.000 1.248 157 D CA 3.136 57.133 54.000 -0.003 0.000 0.609 157 D CB -0.962 39.837 40.800 -0.003 0.000 0.970 157 D HN 2.315 nan 8.370 nan 0.000 0.396 158 K N -2.131 118.267 120.400 -0.003 0.000 3.609 158 K HA -0.273 4.047 4.320 0.001 0.000 0.277 158 K C 1.469 178.068 176.600 -0.002 0.000 1.196 158 K CA 2.327 58.612 56.287 -0.003 0.000 1.022 158 K CB -2.199 30.300 32.500 -0.003 0.000 1.292 158 K HN 0.777 nan 8.250 nan 0.000 0.484 159 A N -0.869 121.950 122.820 -0.002 0.000 1.887 159 A HA 0.598 4.918 4.320 0.001 0.000 0.210 159 A C 2.411 179.994 177.584 -0.002 0.000 1.221 159 A CA 2.102 54.138 52.037 -0.002 0.000 0.635 159 A CB -0.108 18.891 19.000 -0.002 0.000 0.881 159 A HN 1.908 nan 8.150 nan 0.000 0.456 160 F N -1.325 118.623 119.950 -0.002 0.000 2.664 160 F HA 0.444 4.971 4.527 0.001 0.000 0.301 160 F C 1.753 177.551 175.800 -0.002 0.000 1.126 160 F CA 0.452 58.451 58.000 -0.002 0.000 1.373 160 F CB -1.780 37.219 39.000 -0.002 0.000 1.042 160 F HN 0.632 nan 8.300 nan 0.000 0.535 161 Y N -1.610 118.689 120.300 -0.002 0.000 2.539 161 Y HA 0.411 4.961 4.550 0.001 0.000 0.284 161 Y C 1.696 177.594 175.900 -0.002 0.000 1.134 161 Y CA 1.188 59.287 58.100 -0.002 0.000 1.251 161 Y CB -1.017 37.441 38.460 -0.003 0.000 1.260 161 Y HN 0.643 nan 8.280 nan 0.000 0.528 162 Q N -0.091 119.708 119.800 -0.002 0.000 2.455 162 Q HA 0.367 4.707 4.340 0.001 0.000 0.184 162 Q C 2.059 178.059 176.000 -0.001 0.000 1.145 162 Q CA 2.366 58.168 55.803 -0.002 0.000 1.123 162 Q CB -1.434 27.303 28.738 -0.001 0.000 2.291 162 Q HN 2.051 nan 8.270 nan 0.000 0.584 163 Q N -2.827 116.973 119.800 -0.001 0.000 2.616 163 Q HA -0.358 3.982 4.340 0.001 0.000 0.446 163 Q C 1.013 177.013 176.000 -0.001 0.000 0.974 163 Q CA 4.703 60.506 55.803 -0.001 0.000 0.987 163 Q CB -3.095 25.642 28.738 -0.001 0.000 1.560 163 Q HN 1.561 nan 8.270 nan 0.000 1.057 164 P HA -0.172 nan 4.420 nan 0.000 0.210 164 P C 1.413 178.712 177.300 -0.001 0.000 1.151 164 P CA 4.351 67.451 63.100 -0.001 0.000 0.949 164 P CB -1.256 30.443 31.700 -0.001 0.000 0.786 165 D N -1.707 118.692 120.400 -0.001 0.000 2.149 165 D HA 0.299 4.939 4.640 0.001 0.000 0.201 165 D C 1.656 177.955 176.300 -0.001 0.000 0.972 165 D CA 1.097 55.096 54.000 -0.001 0.000 0.835 165 D CB -0.794 40.005 40.800 -0.002 0.000 0.966 165 D HN 0.615 nan 8.370 nan 0.000 0.476 166 A N -0.814 122.005 122.820 -0.001 0.000 3.029 166 A HA 0.499 4.819 4.320 0.001 0.000 0.251 166 A C 1.076 178.659 177.584 -0.001 0.000 1.749 166 A CA 1.480 53.516 52.037 -0.001 0.000 1.386 166 A CB -1.273 17.726 19.000 -0.001 0.000 1.043 166 A HN 0.996 nan 8.150 nan 0.000 0.638 167 D N -1.963 118.437 120.400 -0.000 0.000 4.383 167 D HA 0.352 4.992 4.640 0.001 0.000 0.154 167 D C 0.563 176.862 176.300 -0.000 0.000 0.416 167 D CA 0.265 54.264 54.000 -0.000 0.000 0.604 167 D CB -2.269 38.531 40.800 -0.000 0.000 1.641 167 D HN 1.559 nan 8.370 nan 0.000 0.062 203 ? N 0.000 9999.000 9999.000 0.000 0.000 0.000 203 ? HA 0.000 9999.000 9999.000 0.001 0.000 0.000 203 ? CA 0.000 9999.000 9999.000 0.000 0.000 0.000 203 ? CB 0.000 9999.000 9999.000 0.000 0.000 0.000 203 ? HN 0.000 nan 9999.000 nan 0.000 0.000