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 2nmy_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PANIIGRNLL TQIGATLNF 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 101 P HA 0.000 nan 4.420 nan 0.000 0.216 101 P C 0.000 177.310 177.300 0.017 0.000 1.155 101 P CA 0.000 63.118 63.100 0.030 0.000 0.800 101 P CB 0.000 31.720 31.700 0.033 0.000 0.726 102 Q N 0.994 120.808 119.800 0.023 0.000 2.368 102 Q HA 0.607 4.946 4.340 -0.003 0.000 0.263 102 Q C -1.008 175.011 176.000 0.031 0.000 1.009 102 Q CA -0.554 55.264 55.803 0.024 0.000 0.818 102 Q CB 0.735 29.491 28.738 0.030 0.000 1.239 102 Q HN 0.364 nan 8.270 nan 0.000 0.464 103 I N 4.317 124.901 120.570 0.024 0.000 2.330 103 I HA 0.245 4.413 4.170 -0.003 0.000 0.289 103 I C 0.662 176.794 176.117 0.025 0.000 1.001 103 I CA -0.670 60.646 61.300 0.027 0.000 1.193 103 I CB 1.465 39.472 38.000 0.012 0.000 1.345 103 I HN 0.657 nan 8.210 nan 0.000 0.461 104 T N 3.626 118.214 114.554 0.057 0.000 2.754 104 T HA 0.450 4.798 4.350 -0.003 0.000 0.286 104 T C 0.465 175.145 174.700 -0.033 0.000 0.997 104 T CA -0.504 61.619 62.100 0.038 0.000 0.982 104 T CB 1.288 70.281 68.868 0.207 0.000 1.027 104 T HN 0.498 nan 8.240 nan 0.000 0.529 105 L N -0.447 120.640 121.223 -0.227 0.000 3.014 105 L HA 0.340 4.678 4.340 -0.003 0.000 0.263 105 L C 1.024 177.738 176.870 -0.261 0.000 1.207 105 L CA -0.564 54.136 54.840 -0.234 0.000 1.017 105 L CB -0.116 41.790 42.059 -0.255 0.000 1.360 105 L HN 0.755 nan 8.230 nan 0.000 0.560 106 W N 1.669 122.966 121.300 -0.006 0.000 2.425 106 W HA -0.057 4.601 4.660 -0.002 0.000 0.277 106 W C 1.319 177.834 176.519 -0.007 0.000 1.231 106 W CA 0.299 57.639 57.345 -0.007 0.000 1.248 106 W CB 0.085 29.542 29.460 -0.005 0.000 1.117 106 W HN 0.084 nan 8.180 nan 0.000 0.568 107 K N 0.195 120.697 120.400 0.171 0.000 2.306 107 K HA 0.553 4.871 4.320 -0.003 0.000 0.236 107 K C -0.199 176.425 176.600 0.040 0.000 1.013 107 K CA -1.043 55.300 56.287 0.093 0.000 0.857 107 K CB 1.039 33.590 32.500 0.087 0.000 1.214 107 K HN -0.243 nan 8.250 nan 0.000 0.449 108 R N 1.362 121.877 120.500 0.024 0.000 2.538 108 R HA 0.047 4.385 4.340 -0.003 0.000 0.282 108 R C -1.870 174.434 176.300 0.007 0.000 1.009 108 R CA -1.090 55.013 56.100 0.006 0.000 1.063 108 R CB -0.062 30.240 30.300 0.003 0.000 0.945 108 R HN 0.482 nan 8.270 nan 0.000 0.414 109 P HA 0.060 nan 4.420 nan 0.000 0.237 109 P C -0.724 176.576 177.300 -0.000 0.000 1.788 109 P CA 0.183 63.282 63.100 -0.001 0.000 1.061 109 P CB 0.108 31.800 31.700 -0.012 0.000 1.967 110 L N 2.877 124.104 121.223 0.006 0.000 2.326 110 L HA 0.462 4.800 4.340 -0.003 0.000 0.278 110 L C 0.889 177.764 176.870 0.008 0.000 1.092 110 L CA -0.721 54.122 54.840 0.005 0.000 0.810 110 L CB 1.463 43.526 42.059 0.007 0.000 1.153 110 L HN 0.115 nan 8.230 nan 0.000 0.439 111 V N -0.735 119.184 119.914 0.007 0.000 3.130 111 V HA 0.591 4.709 4.120 -0.003 0.000 0.310 111 V C -0.108 175.992 176.094 0.011 0.000 1.158 111 V CA -0.683 61.624 62.300 0.012 0.000 1.029 111 V CB 1.898 33.729 31.823 0.013 0.000 1.057 111 V HN 0.628 nan 8.190 nan 0.000 0.436 112 T N 4.201 118.764 114.554 0.015 0.000 2.832 112 T HA 0.646 4.994 4.350 -0.003 0.000 0.296 112 T C 0.048 174.757 174.700 0.015 0.000 0.968 112 T CA 0.158 62.266 62.100 0.012 0.000 1.107 112 T CB 0.444 69.319 68.868 0.012 0.000 0.916 112 T HN 0.934 nan 8.240 nan 0.000 0.517 113 I N -0.187 120.388 120.570 0.009 0.000 2.797 113 I HA 0.781 4.949 4.170 -0.003 0.000 0.307 113 I C -0.567 175.552 176.117 0.003 0.000 1.033 113 I CA -1.248 60.057 61.300 0.009 0.000 1.071 113 I CB 2.084 40.087 38.000 0.005 0.000 1.255 113 I HN 0.369 nan 8.210 nan 0.000 0.445 114 K N 5.014 125.416 120.400 0.003 0.000 2.463 114 K HA 0.684 5.003 4.320 -0.003 0.000 0.255 114 K C -1.886 174.710 176.600 -0.008 0.000 0.942 114 K CA -0.666 55.619 56.287 -0.003 0.000 0.814 114 K CB 2.186 34.685 32.500 -0.001 0.000 1.122 114 K HN 0.834 nan 8.250 nan 0.000 0.425 115 I N 2.742 123.302 120.570 -0.017 0.000 2.607 115 I HA 0.356 4.524 4.170 -0.003 0.000 0.290 115 I C 0.372 176.469 176.117 -0.034 0.000 1.129 115 I CA 0.065 61.350 61.300 -0.026 0.000 1.042 115 I CB 1.815 39.796 38.000 -0.033 0.000 1.242 115 I HN 0.885 nan 8.210 nan 0.000 0.421 116 G N 4.552 113.330 108.800 -0.037 0.000 2.258 116 G HA2 -0.162 3.796 3.960 -0.003 0.000 0.274 116 G HA3 -0.162 3.796 3.960 -0.003 0.000 0.274 116 G C 1.057 175.940 174.900 -0.028 0.000 1.021 116 G CA 0.552 45.628 45.100 -0.039 0.000 0.798 116 G HN 2.091 nan 8.290 nan 0.000 0.507 117 G N -2.113 106.675 108.800 -0.020 0.000 2.179 117 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.260 117 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.260 117 G C 0.173 175.064 174.900 -0.014 0.000 0.977 117 G CA 1.084 46.175 45.100 -0.015 0.000 0.641 117 G HN 1.229 nan 8.290 nan 0.000 0.533 118 Q N -0.312 119.478 119.800 -0.018 0.000 2.312 118 Q HA 0.681 5.019 4.340 -0.003 0.000 0.263 118 Q C 0.127 176.119 176.000 -0.014 0.000 0.995 118 Q CA -0.793 55.001 55.803 -0.016 0.000 0.853 118 Q CB 1.993 30.719 28.738 -0.021 0.000 1.300 118 Q HN 0.334 nan 8.270 nan 0.000 0.448 119 L N 2.525 123.742 121.223 -0.010 0.000 2.349 119 L HA 0.445 4.783 4.340 -0.003 0.000 0.275 119 L C -0.088 176.777 176.870 -0.008 0.000 1.115 119 L CA -0.015 54.821 54.840 -0.007 0.000 0.820 119 L CB 0.461 42.517 42.059 -0.004 0.000 1.135 119 L HN 0.462 nan 8.230 nan 0.000 0.445 120 K N 1.765 122.161 120.400 -0.007 0.000 2.512 120 K HA 0.458 4.776 4.320 -0.003 0.000 0.263 120 K C -1.319 175.279 176.600 -0.004 0.000 0.966 120 K CA -0.990 55.292 56.287 -0.008 0.000 0.851 120 K CB 2.431 34.924 32.500 -0.012 0.000 1.395 120 K HN 0.293 nan 8.250 nan 0.000 0.440 121 E N 0.781 120.978 120.200 -0.004 0.000 2.216 121 E HA 0.607 4.955 4.350 -0.003 0.000 0.279 121 E C -1.578 175.020 176.600 -0.004 0.000 0.997 121 E CA -0.342 56.057 56.400 -0.002 0.000 0.817 121 E CB 1.536 31.235 29.700 -0.001 0.000 1.096 121 E HN 0.621 nan 8.360 nan 0.000 0.393 122 A N 3.345 126.164 122.820 -0.002 0.000 2.587 122 A HA 0.589 4.908 4.320 -0.003 0.000 0.293 122 A C -1.832 175.750 177.584 -0.004 0.000 1.087 122 A CA -0.787 51.248 52.037 -0.004 0.000 0.692 122 A CB 1.074 20.072 19.000 -0.005 0.000 1.291 122 A HN 0.553 nan 8.150 nan 0.000 0.407 123 L N 1.468 122.687 121.223 -0.007 0.000 2.276 123 L HA 0.518 4.856 4.340 -0.003 0.000 0.286 123 L C -0.635 176.228 176.870 -0.012 0.000 1.061 123 L CA -0.222 54.613 54.840 -0.010 0.000 0.807 123 L CB 0.634 42.686 42.059 -0.012 0.000 1.177 123 L HN 0.576 nan 8.230 nan 0.000 0.429 124 L N 5.073 126.288 121.223 -0.013 0.000 2.385 124 L HA 0.252 4.591 4.340 -0.003 0.000 0.281 124 L C -0.433 176.426 176.870 -0.020 0.000 1.106 124 L CA -0.010 54.820 54.840 -0.017 0.000 0.856 124 L CB 0.215 42.262 42.059 -0.020 0.000 1.186 124 L HN 0.582 nan 8.230 nan 0.000 0.453 125 D N 1.860 122.249 120.400 -0.019 0.000 2.420 125 D HA 0.100 4.738 4.640 -0.003 0.000 0.255 125 D C 1.228 177.517 176.300 -0.018 0.000 1.185 125 D CA -0.383 53.605 54.000 -0.020 0.000 0.904 125 D CB 1.366 42.154 40.800 -0.020 0.000 1.102 125 D HN 0.569 nan 8.370 nan 0.000 0.534 126 T N -0.326 114.217 114.554 -0.019 0.000 2.929 126 T HA -0.034 4.314 4.350 -0.003 0.000 0.271 126 T C 1.781 176.473 174.700 -0.014 0.000 1.085 126 T CA 0.891 62.983 62.100 -0.014 0.000 1.125 126 T CB -0.031 68.831 68.868 -0.011 0.000 0.874 126 T HN 0.296 nan 8.240 nan 0.000 0.494 127 G N 0.804 109.592 108.800 -0.020 0.000 2.813 127 G HA2 0.460 4.418 3.960 -0.003 0.000 0.209 127 G HA3 0.460 4.418 3.960 -0.003 0.000 0.209 127 G C 0.492 175.379 174.900 -0.021 0.000 1.150 127 G CA 0.077 45.164 45.100 -0.021 0.000 0.785 127 G HN 0.848 nan 8.290 nan 0.000 0.535 128 A N 0.412 123.221 122.820 -0.018 0.000 2.274 128 A HA 0.530 4.848 4.320 -0.003 0.000 0.309 128 A C 0.691 178.270 177.584 -0.008 0.000 1.226 128 A CA -0.469 51.559 52.037 -0.016 0.000 0.853 128 A CB 0.854 19.845 19.000 -0.016 0.000 1.146 128 A HN 0.046 nan 8.150 nan 0.000 0.518 129 D N 0.823 121.220 120.400 -0.005 0.000 2.144 129 D HA -0.031 4.607 4.640 -0.003 0.000 0.200 129 D C -0.097 176.207 176.300 0.007 0.000 0.978 129 D CA 1.512 55.514 54.000 0.003 0.000 0.833 129 D CB 0.228 41.032 40.800 0.008 0.000 0.961 129 D HN 0.606 nan 8.370 nan 0.000 0.470 130 D N -0.597 119.807 120.400 0.007 0.000 2.423 130 D HA 0.264 4.902 4.640 -0.003 0.000 0.235 130 D C -0.393 175.913 176.300 0.010 0.000 1.011 130 D CA -0.335 53.673 54.000 0.013 0.000 0.963 130 D CB 1.687 42.499 40.800 0.020 0.000 1.349 130 D HN -0.278 nan 8.370 nan 0.000 0.508 131 T N 0.532 115.096 114.554 0.015 0.000 2.767 131 T HA 0.415 4.763 4.350 -0.003 0.000 0.288 131 T C -0.424 174.285 174.700 0.016 0.000 0.963 131 T CA -0.437 61.670 62.100 0.013 0.000 1.019 131 T CB 0.994 69.872 68.868 0.016 0.000 0.923 131 T HN 0.091 nan 8.240 nan 0.000 0.468 132 V N 6.555 126.473 119.914 0.007 0.000 2.577 132 V HA 0.752 4.870 4.120 -0.003 0.000 0.303 132 V C -0.854 175.239 176.094 -0.003 0.000 1.042 132 V CA -1.001 61.303 62.300 0.005 0.000 0.872 132 V CB 1.201 33.025 31.823 0.002 0.000 0.998 132 V HN 0.848 nan 8.190 nan 0.000 0.423 133 I N 2.356 122.923 120.570 -0.005 0.000 2.646 133 I HA 0.708 4.876 4.170 -0.003 0.000 0.299 133 I C -0.057 176.047 176.117 -0.022 0.000 1.036 133 I CA -0.803 60.488 61.300 -0.015 0.000 1.074 133 I CB 2.173 40.160 38.000 -0.021 0.000 1.258 133 I HN 0.564 nan 8.210 nan 0.000 0.430 134 E N 2.205 122.391 120.200 -0.024 0.000 2.422 134 E HA -0.001 4.347 4.350 -0.003 0.000 0.260 134 E C -0.415 176.163 176.600 -0.037 0.000 1.108 134 E CA -0.178 56.206 56.400 -0.027 0.000 0.943 134 E CB 0.403 30.088 29.700 -0.024 0.000 0.961 134 E HN 0.570 nan 8.360 nan 0.000 0.443 135 E N 2.134 122.310 120.200 -0.039 0.000 2.765 135 E HA -0.071 4.277 4.350 -0.003 0.000 0.256 135 E C -0.681 175.888 176.600 -0.052 0.000 0.935 135 E CA 0.985 57.356 56.400 -0.048 0.000 0.954 135 E CB 0.013 29.687 29.700 -0.042 0.000 0.908 135 E HN 0.432 nan 8.360 nan 0.000 0.500 136 M N 0.959 120.518 119.600 -0.069 0.000 2.833 136 M HA 0.460 4.938 4.480 -0.003 0.000 0.270 136 M C -1.160 175.077 176.300 -0.105 0.000 1.209 136 M CA -0.868 54.386 55.300 -0.077 0.000 0.826 136 M CB 1.589 34.141 32.600 -0.080 0.000 1.657 136 M HN 0.110 nan 8.290 nan 0.000 0.492 137 S N 1.579 117.220 115.700 -0.098 0.000 2.525 137 S HA 0.808 5.276 4.470 -0.003 0.000 0.278 137 S C -0.709 173.777 174.600 -0.189 0.000 1.234 137 S CA -0.712 57.421 58.200 -0.112 0.000 1.058 137 S CB 0.688 63.855 63.200 -0.056 0.000 0.983 137 S HN 0.499 nan 8.310 nan 0.000 0.495 138 L N 3.631 124.668 121.223 -0.310 0.000 2.371 138 L HA 0.581 4.919 4.340 -0.003 0.000 0.262 138 L C -2.180 174.563 176.870 -0.211 0.000 1.006 138 L CA -2.180 52.413 54.840 -0.412 0.000 0.818 138 L CB 1.960 43.480 42.059 -0.900 0.000 1.354 138 L HN 0.422 nan 8.230 nan 0.000 0.415 139 P HA 0.454 nan 4.420 nan 0.000 0.277 139 P C -0.020 177.383 177.300 0.171 0.000 1.240 139 P CA 0.182 63.310 63.100 0.046 0.000 0.798 139 P CB 1.330 33.047 31.700 0.027 0.000 0.979 140 G N 1.132 110.043 108.800 0.186 0.000 2.660 140 G HA2 -0.136 3.823 3.960 -0.003 0.000 0.247 140 G HA3 -0.136 3.823 3.960 -0.003 0.000 0.247 140 G C -0.808 174.246 174.900 0.257 0.000 1.328 140 G CA -0.859 44.361 45.100 0.199 0.000 0.884 140 G HN 0.707 nan 8.290 nan 0.000 0.531 141 R N -0.096 120.500 120.500 0.159 0.000 2.500 141 R HA 0.531 4.869 4.340 -0.003 0.000 0.275 141 R C 0.395 176.719 176.300 0.039 0.000 1.051 141 R CA 0.064 56.204 56.100 0.067 0.000 1.088 141 R CB 0.841 31.118 30.300 -0.038 0.000 1.063 141 R HN 0.709 nan 8.270 nan 0.000 0.511 142 W N 1.009 122.159 121.300 -0.250 0.000 2.799 142 W HA 0.590 5.248 4.660 -0.004 0.000 0.349 142 W C -1.260 175.114 176.519 -0.241 0.000 1.100 142 W CA -1.109 55.960 57.345 -0.460 0.000 1.174 142 W CB 0.595 29.526 29.460 -0.883 0.000 1.427 142 W HN 0.297 nan 8.180 nan 0.000 0.547 143 K N 2.075 122.490 120.400 0.025 0.000 2.328 143 K HA 0.494 4.812 4.320 -0.003 0.000 0.246 143 K C -2.438 174.270 176.600 0.181 0.000 0.955 143 K CA -1.709 54.564 56.287 -0.023 0.000 0.817 143 K CB 2.199 34.685 32.500 -0.024 0.000 1.208 143 K HN 0.107 nan 8.250 nan 0.000 0.432 144 P HA 0.215 nan 4.420 nan 0.000 0.278 144 P C -1.397 175.976 177.300 0.122 0.000 1.238 144 P CA -0.424 62.796 63.100 0.199 0.000 0.794 144 P CB 1.075 32.842 31.700 0.111 0.000 0.955 145 K N 1.911 122.385 120.400 0.123 0.000 2.523 145 K HA 0.528 4.846 4.320 -0.003 0.000 0.257 145 K C -1.316 175.338 176.600 0.091 0.000 0.932 145 K CA -0.783 55.556 56.287 0.088 0.000 0.812 145 K CB 2.140 34.686 32.500 0.077 0.000 1.326 145 K HN 0.405 nan 8.250 nan 0.000 0.433 146 M N 6.251 125.909 119.600 0.095 0.000 2.205 146 M HA 0.492 4.971 4.480 -0.003 0.000 0.344 146 M C -0.986 175.429 176.300 0.192 0.000 1.085 146 M CA -0.715 54.667 55.300 0.137 0.000 1.001 146 M CB 0.887 33.551 32.600 0.106 0.000 1.626 146 M HN 0.592 nan 8.290 nan 0.000 0.442 147 I N 1.429 122.117 120.570 0.197 0.000 2.646 147 I HA 0.982 5.150 4.170 -0.003 0.000 0.299 147 I C -0.396 175.737 176.117 0.027 0.000 1.036 147 I CA -0.817 60.562 61.300 0.132 0.000 1.074 147 I CB 2.073 40.103 38.000 0.049 0.000 1.258 147 I HN 0.685 nan 8.210 nan 0.000 0.430 148 G N 2.479 111.158 108.800 -0.202 0.000 2.452 148 G HA2 0.763 4.721 3.960 -0.003 0.000 0.324 148 G HA3 0.763 4.721 3.960 -0.003 0.000 0.324 148 G C -0.660 173.984 174.900 -0.426 0.000 1.214 148 G CA -0.573 44.057 45.100 -0.783 0.000 0.947 148 G HN 1.100 nan 8.290 nan 0.000 0.478 149 G N -0.259 108.286 108.800 -0.425 0.000 2.947 149 G HA2 0.521 4.479 3.960 -0.003 0.000 0.293 149 G HA3 0.521 4.479 3.960 -0.003 0.000 0.293 149 G C -0.694 174.084 174.900 -0.203 0.000 1.243 149 G CA -0.966 43.995 45.100 -0.232 0.000 0.802 149 G HN 0.684 nan 8.290 nan 0.000 0.560 150 I N 1.250 121.745 120.570 -0.125 0.000 2.648 150 I HA 0.319 4.487 4.170 -0.003 0.000 0.284 150 I C 1.528 177.592 176.117 -0.088 0.000 1.153 150 I CA 1.995 63.240 61.300 -0.091 0.000 1.426 150 I CB 1.034 38.998 38.000 -0.061 0.000 1.381 150 I HN 1.079 nan 8.210 nan 0.000 0.571 151 G N 3.795 112.555 108.800 -0.067 0.000 2.397 151 G HA2 -0.053 3.905 3.960 -0.003 0.000 0.211 151 G HA3 -0.053 3.905 3.960 -0.003 0.000 0.211 151 G C 0.436 175.306 174.900 -0.050 0.000 1.077 151 G CA -0.139 44.930 45.100 -0.052 0.000 0.649 151 G HN 1.495 nan 8.290 nan 0.000 0.511 152 G N -1.068 107.660 108.800 -0.120 0.000 2.270 152 G HA2 0.473 4.431 3.960 -0.003 0.000 0.268 152 G HA3 0.473 4.431 3.960 -0.003 0.000 0.268 152 G C -0.930 173.795 174.900 -0.292 0.000 1.312 152 G CA -0.107 44.940 45.100 -0.090 0.000 1.050 152 G HN 1.091 nan 8.290 nan 0.000 0.474 153 F N 0.819 120.770 119.950 0.002 0.000 2.492 153 F HA 0.809 5.335 4.527 -0.001 0.000 0.327 153 F C 0.930 176.732 175.800 0.003 0.000 1.079 153 F CA -0.587 57.415 58.000 0.004 0.000 0.967 153 F CB 1.915 40.918 39.000 0.006 0.000 1.169 153 F HN 0.627 nan 8.300 nan 0.000 0.472 154 I N -0.857 119.804 120.570 0.151 0.000 2.785 154 I HA 0.636 4.804 4.170 -0.003 0.000 0.302 154 I C -1.352 174.827 176.117 0.103 0.000 1.069 154 I CA -1.183 60.175 61.300 0.097 0.000 1.045 154 I CB 2.267 40.290 38.000 0.038 0.000 1.236 154 I HN 0.426 nan 8.210 nan 0.000 0.429 155 K N 4.301 124.745 120.400 0.073 0.000 2.205 155 K HA 0.631 4.949 4.320 -0.003 0.000 0.279 155 K C -0.489 176.126 176.600 0.026 0.000 1.027 155 K CA -0.591 55.734 56.287 0.063 0.000 0.932 155 K CB 1.833 34.370 32.500 0.062 0.000 1.032 155 K HN 0.587 nan 8.250 nan 0.000 0.466 156 V N -0.673 119.255 119.914 0.023 0.000 3.141 156 V HA 0.566 4.685 4.120 -0.003 0.000 0.312 156 V C -0.865 175.189 176.094 -0.067 0.000 1.157 156 V CA -1.384 60.899 62.300 -0.029 0.000 1.041 156 V CB 1.928 33.752 31.823 0.000 0.000 1.071 156 V HN 0.661 nan 8.190 nan 0.000 0.441 157 R N 1.575 121.956 120.500 -0.199 0.000 2.255 157 R HA 0.467 4.805 4.340 -0.003 0.000 0.326 157 R C -0.618 175.627 176.300 -0.092 0.000 0.986 157 R CA -0.394 55.504 56.100 -0.337 0.000 0.847 157 R CB 1.645 31.384 30.300 -0.935 0.000 1.111 157 R HN 0.886 nan 8.270 nan 0.000 0.452 158 Q N 3.510 123.318 119.800 0.013 0.000 2.331 158 Q HA 0.187 4.525 4.340 -0.003 0.000 0.257 158 Q C -1.425 174.539 176.000 -0.059 0.000 0.957 158 Q CA -0.423 55.400 55.803 0.033 0.000 0.923 158 Q CB 0.679 29.457 28.738 0.066 0.000 1.212 158 Q HN 0.506 nan 8.270 nan 0.000 0.443 159 Y N 2.580 122.941 120.300 0.102 0.000 2.331 159 Y HA 0.302 4.851 4.550 -0.002 0.000 0.338 159 Y C -0.201 175.738 175.900 0.066 0.000 0.992 159 Y CA -0.813 57.346 58.100 0.097 0.000 1.121 159 Y CB 1.398 39.900 38.460 0.070 0.000 1.184 159 Y HN 0.581 nan 8.280 nan 0.000 0.469 160 D N 2.088 122.599 120.400 0.184 0.000 2.229 160 D HA 0.143 4.781 4.640 -0.003 0.000 0.249 160 D C -0.120 176.244 176.300 0.107 0.000 1.027 160 D CA -0.395 53.675 54.000 0.117 0.000 0.923 160 D CB 1.464 42.310 40.800 0.078 0.000 1.174 160 D HN 0.628 nan 8.370 nan 0.000 0.443 161 Q N 0.143 119.988 119.800 0.075 0.000 2.468 161 Q HA -0.164 4.174 4.340 -0.003 0.000 0.289 161 Q C -0.938 175.095 176.000 0.055 0.000 1.299 161 Q CA 0.245 56.083 55.803 0.057 0.000 0.838 161 Q CB -0.612 28.157 28.738 0.051 0.000 1.195 161 Q HN 0.364 nan 8.270 nan 0.000 0.456 162 I N 1.509 122.112 120.570 0.056 0.000 2.365 162 I HA 0.264 4.432 4.170 -0.003 0.000 0.291 162 I C 0.949 177.079 176.117 0.021 0.000 1.004 162 I CA -0.419 60.902 61.300 0.035 0.000 1.311 162 I CB 1.002 39.019 38.000 0.028 0.000 1.401 162 I HN 0.208 nan 8.210 nan 0.000 0.491 163 I N 7.137 127.714 120.570 0.012 0.000 2.471 163 I HA 0.272 4.440 4.170 -0.003 0.000 0.286 163 I C 0.106 176.226 176.117 0.004 0.000 1.079 163 I CA 0.217 61.523 61.300 0.009 0.000 1.398 163 I CB 0.718 38.722 38.000 0.007 0.000 1.403 163 I HN 0.437 nan 8.210 nan 0.000 0.530 164 I N 6.236 126.812 120.570 0.010 0.000 2.644 164 I HA 0.308 4.476 4.170 -0.003 0.000 0.291 164 I C -0.930 175.198 176.117 0.018 0.000 1.180 164 I CA -0.395 60.910 61.300 0.009 0.000 1.040 164 I CB 1.978 39.983 38.000 0.008 0.000 1.255 164 I HN 0.611 nan 8.210 nan 0.000 0.422 165 E N 7.530 127.741 120.200 0.018 0.000 2.175 165 E HA 0.540 4.888 4.350 -0.003 0.000 0.278 165 E C -1.408 175.214 176.600 0.037 0.000 0.969 165 E CA -0.679 55.739 56.400 0.030 0.000 0.796 165 E CB 1.459 31.171 29.700 0.019 0.000 1.104 165 E HN 0.542 nan 8.360 nan 0.000 0.395 166 I N 3.746 124.354 120.570 0.063 0.000 2.411 166 I HA 0.299 4.468 4.170 -0.003 0.000 0.284 166 I C 0.209 176.383 176.117 0.095 0.000 1.012 166 I CA -0.410 60.924 61.300 0.056 0.000 1.119 166 I CB 1.711 39.732 38.000 0.035 0.000 1.261 166 I HN 0.782 nan 8.210 nan 0.000 0.448 167 A N 4.735 127.601 122.820 0.077 0.000 2.783 167 A HA -0.100 4.218 4.320 -0.003 0.000 0.292 167 A C 1.496 179.187 177.584 0.179 0.000 1.495 167 A CA 1.029 53.129 52.037 0.105 0.000 0.787 167 A CB -1.862 17.189 19.000 0.084 0.000 1.017 167 A HN 1.874 nan 8.150 nan 0.000 0.516 168 G N -2.344 106.519 108.800 0.104 0.000 2.179 168 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.260 168 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.260 168 G C -0.046 174.820 174.900 -0.056 0.000 0.977 168 G CA 0.703 45.818 45.100 0.024 0.000 0.641 168 G HN 1.548 nan 8.290 nan 0.000 0.533 169 H N 0.763 119.834 119.070 0.002 0.000 2.467 169 H HA 0.348 4.902 4.556 -0.003 0.000 0.326 169 H C 0.165 175.495 175.328 0.002 0.000 1.094 169 H CA -0.445 55.605 56.048 0.003 0.000 1.253 169 H CB 1.050 30.814 29.762 0.003 0.000 1.439 169 H HN 0.193 nan 8.280 nan 0.000 0.479 170 K N 1.958 122.402 120.400 0.074 0.000 2.276 170 K HA 0.523 4.841 4.320 -0.003 0.000 0.283 170 K C -0.408 176.224 176.600 0.055 0.000 1.044 170 K CA -0.414 55.901 56.287 0.047 0.000 0.944 170 K CB 1.251 33.763 32.500 0.019 0.000 1.012 170 K HN 0.569 nan 8.250 nan 0.000 0.472 171 A N 3.617 126.463 122.820 0.043 0.000 2.469 171 A HA 0.773 5.091 4.320 -0.003 0.000 0.299 171 A C -0.901 176.700 177.584 0.027 0.000 1.098 171 A CA -0.875 51.183 52.037 0.035 0.000 0.737 171 A CB 0.996 20.017 19.000 0.034 0.000 1.312 171 A HN 0.701 nan 8.150 nan 0.000 0.414 172 I N 1.097 121.683 120.570 0.026 0.000 2.529 172 I HA 0.629 4.797 4.170 -0.003 0.000 0.284 172 I C 0.337 176.472 176.117 0.029 0.000 1.088 172 I CA -0.160 61.156 61.300 0.026 0.000 1.062 172 I CB 1.919 39.934 38.000 0.024 0.000 1.218 172 I HN 0.976 nan 8.210 nan 0.000 0.442 173 G N 3.244 112.064 108.800 0.034 0.000 2.494 173 G HA2 0.358 4.316 3.960 -0.003 0.000 0.308 173 G HA3 0.358 4.316 3.960 -0.003 0.000 0.308 173 G C -1.276 173.655 174.900 0.051 0.000 1.263 173 G CA -0.446 44.677 45.100 0.039 0.000 0.840 173 G HN 0.269 nan 8.290 nan 0.000 0.479 174 T N 0.530 115.116 114.554 0.053 0.000 2.794 174 T HA 0.514 4.862 4.350 -0.003 0.000 0.296 174 T C -0.238 174.505 174.700 0.071 0.000 0.949 174 T CA 0.038 62.180 62.100 0.070 0.000 1.101 174 T CB 1.211 70.116 68.868 0.062 0.000 0.905 174 T HN 0.532 nan 8.240 nan 0.000 0.516 175 V N 5.349 125.323 119.914 0.101 0.000 2.487 175 V HA 0.425 4.544 4.120 -0.003 0.000 0.298 175 V C -0.163 176.012 176.094 0.135 0.000 1.028 175 V CA -0.926 61.428 62.300 0.090 0.000 0.860 175 V CB 1.606 33.464 31.823 0.057 0.000 0.991 175 V HN 0.725 nan 8.190 nan 0.000 0.427 176 L N 5.049 126.326 121.223 0.090 0.000 2.307 176 L HA 0.700 5.038 4.340 -0.003 0.000 0.282 176 L C -0.603 176.306 176.870 0.064 0.000 1.051 176 L CA -0.728 54.163 54.840 0.084 0.000 0.804 176 L CB 1.663 43.752 42.059 0.050 0.000 1.197 176 L HN 0.338 nan 8.230 nan 0.000 0.431 177 V N 1.875 121.826 119.914 0.062 0.000 2.487 177 V HA 0.951 5.069 4.120 -0.003 0.000 0.298 177 V C 0.332 176.401 176.094 -0.041 0.000 1.028 177 V CA -0.241 62.066 62.300 0.012 0.000 0.860 177 V CB 1.333 33.174 31.823 0.031 0.000 0.991 177 V HN 1.031 nan 8.190 nan 0.000 0.427 178 G N 4.790 113.566 108.800 -0.041 0.000 2.325 178 G HA2 0.411 4.369 3.960 -0.003 0.000 0.295 178 G HA3 0.411 4.369 3.960 -0.003 0.000 0.295 178 G C -3.095 171.786 174.900 -0.032 0.000 1.274 178 G CA -0.424 44.646 45.100 -0.049 0.000 0.857 178 G HN 0.420 nan 8.290 nan 0.000 0.499 179 P HA 0.196 nan 4.420 nan 0.000 0.225 179 P C 0.211 177.503 177.300 -0.015 0.000 1.768 179 P CA 0.301 63.390 63.100 -0.018 0.000 0.943 179 P CB -0.155 31.537 31.700 -0.013 0.000 1.936 180 T N 1.795 116.338 114.554 -0.017 0.000 2.907 180 T HA 0.249 4.597 4.350 -0.003 0.000 0.298 180 T C -1.286 173.404 174.700 -0.017 0.000 1.017 180 T CA -1.511 60.579 62.100 -0.017 0.000 1.118 180 T CB 0.507 69.365 68.868 -0.017 0.000 0.948 180 T HN 0.026 nan 8.240 nan 0.000 0.531 181 P HA 0.280 nan 4.420 nan 0.000 0.230 181 P C -0.469 176.822 177.300 -0.015 0.000 1.158 181 P CA 0.235 63.326 63.100 -0.015 0.000 0.769 181 P CB 0.262 31.952 31.700 -0.016 0.000 0.807 182 A N -0.812 121.998 122.820 -0.016 0.000 2.594 182 A HA 0.479 4.797 4.320 -0.003 0.000 0.295 182 A C -1.100 176.476 177.584 -0.014 0.000 1.071 182 A CA -0.764 51.265 52.037 -0.014 0.000 0.685 182 A CB 0.791 19.782 19.000 -0.014 0.000 1.285 182 A HN -0.207 nan 8.150 nan 0.000 0.405 183 N N 1.603 120.295 118.700 -0.013 0.000 2.452 183 N HA 0.411 5.149 4.740 -0.003 0.000 0.266 183 N C -0.422 175.081 175.510 -0.011 0.000 1.175 183 N CA 0.303 53.346 53.050 -0.012 0.000 0.945 183 N CB 0.724 39.204 38.487 -0.012 0.000 1.063 183 N HN 0.725 nan 8.380 nan 0.000 0.472 184 I N -0.714 119.850 120.570 -0.010 0.000 2.466 184 I HA 0.476 4.644 4.170 -0.003 0.000 0.289 184 I C -0.844 175.269 176.117 -0.007 0.000 1.026 184 I CA -0.943 60.351 61.300 -0.010 0.000 1.078 184 I CB 1.534 39.526 38.000 -0.014 0.000 1.249 184 I HN 0.055 nan 8.210 nan 0.000 0.429 185 I N 5.978 126.544 120.570 -0.007 0.000 2.291 185 I HA 0.462 4.630 4.170 -0.003 0.000 0.290 185 I C 0.961 177.073 176.117 -0.007 0.000 1.050 185 I CA 0.043 61.340 61.300 -0.005 0.000 1.245 185 I CB 0.417 38.413 38.000 -0.006 0.000 1.405 185 I HN 0.878 nan 8.210 nan 0.000 0.478 186 G N 5.708 114.506 108.800 -0.003 0.000 2.557 186 G HA2 0.387 4.345 3.960 -0.003 0.000 0.302 186 G HA3 0.387 4.345 3.960 -0.003 0.000 0.302 186 G C 0.853 175.751 174.900 -0.003 0.000 1.311 186 G CA -0.532 44.565 45.100 -0.004 0.000 1.030 186 G HN 0.554 nan 8.290 nan 0.000 0.509 187 R N 0.116 120.615 120.500 -0.002 0.000 2.152 187 R HA -0.118 4.220 4.340 -0.003 0.000 0.232 187 R C 2.401 178.702 176.300 0.002 0.000 1.117 187 R CA 1.301 57.400 56.100 -0.002 0.000 0.981 187 R CB -0.148 30.152 30.300 -0.000 0.000 0.870 187 R HN 0.696 nan 8.270 nan 0.000 0.451 188 N N 1.315 120.019 118.700 0.007 0.000 2.149 188 N HA -0.202 4.536 4.740 -0.003 0.000 0.188 188 N C 1.532 177.048 175.510 0.011 0.000 1.019 188 N CA 1.532 54.589 53.050 0.011 0.000 0.857 188 N CB -0.296 38.201 38.487 0.017 0.000 0.997 188 N HN 0.297 nan 8.380 nan 0.000 0.426 189 L N -0.235 120.993 121.223 0.008 0.000 2.408 189 L HA 0.218 4.557 4.340 -0.003 0.000 0.215 189 L C 2.440 179.308 176.870 -0.003 0.000 1.081 189 L CA -0.015 54.830 54.840 0.007 0.000 0.840 189 L CB -0.165 41.900 42.059 0.010 0.000 1.002 189 L HN -0.013 nan 8.230 nan 0.000 0.468 190 L N 0.267 121.485 121.223 -0.009 0.000 2.079 190 L HA -0.205 4.133 4.340 -0.003 0.000 0.210 190 L C 2.832 179.689 176.870 -0.022 0.000 1.081 190 L CA 2.023 56.850 54.840 -0.022 0.000 0.752 190 L CB -1.038 41.008 42.059 -0.021 0.000 0.896 190 L HN 0.455 nan 8.230 nan 0.000 0.433 191 T N -3.569 110.979 114.554 -0.010 0.000 2.867 191 T HA -0.208 4.140 4.350 -0.003 0.000 0.268 191 T C 1.760 176.458 174.700 -0.003 0.000 1.057 191 T CA 0.894 62.989 62.100 -0.007 0.000 1.136 191 T CB -0.273 68.595 68.868 -0.001 0.000 0.874 191 T HN 0.378 nan 8.240 nan 0.000 0.466 192 Q N 0.895 120.697 119.800 0.003 0.000 2.224 192 Q HA 0.079 4.417 4.340 -0.003 0.000 0.203 192 Q C 2.334 178.344 176.000 0.016 0.000 0.970 192 Q CA 1.345 57.155 55.803 0.013 0.000 0.865 192 Q CB -0.408 28.342 28.738 0.020 0.000 0.922 192 Q HN 0.855 nan 8.270 nan 0.000 0.445 193 I N -4.230 116.336 120.570 -0.008 0.000 3.883 193 I HA 0.353 4.521 4.170 -0.003 0.000 0.326 193 I C 0.818 176.890 176.117 -0.076 0.000 1.283 193 I CA 0.533 61.809 61.300 -0.040 0.000 1.161 193 I CB 0.132 38.063 38.000 -0.114 0.000 1.012 193 I HN 0.130 nan 8.210 nan 0.000 0.421 194 G N 1.888 110.664 108.800 -0.040 0.000 2.160 194 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.244 194 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.244 194 G C 0.338 175.208 174.900 -0.050 0.000 1.022 194 G CA 0.051 45.131 45.100 -0.033 0.000 0.741 194 G HN 0.946 nan 8.290 nan 0.000 0.508 195 A N 0.108 122.892 122.820 -0.060 0.000 2.440 195 A HA 0.808 5.126 4.320 -0.003 0.000 0.251 195 A C 0.831 178.396 177.584 -0.032 0.000 1.089 195 A CA 1.125 53.129 52.037 -0.055 0.000 0.779 195 A CB 0.487 19.451 19.000 -0.059 0.000 1.022 195 A HN 1.851 nan 8.150 nan 0.000 0.492 196 T N -0.157 114.381 114.554 -0.026 0.000 2.906 196 T HA 0.602 4.950 4.350 -0.003 0.000 0.295 196 T C -0.733 173.964 174.700 -0.006 0.000 1.075 196 T CA -0.725 61.365 62.100 -0.017 0.000 1.005 196 T CB 1.103 69.958 68.868 -0.021 0.000 1.136 196 T HN 0.649 nan 8.240 nan 0.000 0.498 197 L N 1.944 123.173 121.223 0.009 0.000 2.289 197 L HA 0.602 4.940 4.340 -0.003 0.000 0.285 197 L C -0.684 176.210 176.870 0.039 0.000 1.049 197 L CA -0.318 54.548 54.840 0.044 0.000 0.804 197 L CB 0.836 42.939 42.059 0.072 0.000 1.195 197 L HN 0.738 nan 8.230 nan 0.000 0.428 198 N N 5.104 123.842 118.700 0.064 0.000 2.249 198 N HA 0.614 5.352 4.740 -0.003 0.000 0.296 198 N C -1.399 174.182 175.510 0.119 0.000 1.051 198 N CA -0.197 52.851 53.050 -0.003 0.000 0.815 198 N CB 2.295 40.774 38.487 -0.013 0.000 1.487 198 N HN 0.504 nan 8.380 nan 0.000 0.475 199 F N 0.000 119.939 119.950 -0.018 0.000 2.286 199 F HA 0.000 4.525 4.527 -0.004 0.000 0.279 199 F CA 0.000 57.990 58.000 -0.017 0.000 1.383 199 F CB 0.000 38.984 39.000 -0.026 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574