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 3c1q_1_B DATA FIRST_RESID 62 DATA SEQUENCE GISTPDLALI TRQLATLVQS GXPLEECLRA VAEQSEKPRI RTXLVAVRAK DATA SEQUENCE VTEGYTLSDS LGDYPHVFDE LFRSXVAAGE KSGHLDSVLE RLADYAENRQ DATA SEQUENCE KXRSKLQQAS ENLYFQ 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 62 G HA2 0.000 nan 3.960 nan 0.000 0.244 62 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 62 G C 0.000 174.844 174.900 -0.094 0.000 0.946 62 G CA 0.000 45.083 45.100 -0.029 0.000 0.502 63 I N -0.601 119.860 120.570 -0.181 0.000 3.067 63 I HA 0.816 4.986 4.170 0.000 0.000 0.312 63 I C 0.435 176.480 176.117 -0.122 0.000 1.073 63 I CA -0.714 60.495 61.300 -0.151 0.000 1.016 63 I CB 2.214 40.090 38.000 -0.207 0.000 1.227 63 I HN 0.668 nan 8.210 nan 0.000 0.456 64 S N 1.224 116.869 115.700 -0.091 0.000 2.614 64 S HA 0.211 4.681 4.470 0.000 0.000 0.265 64 S C 0.887 175.443 174.600 -0.073 0.000 1.303 64 S CA 0.006 58.165 58.200 -0.068 0.000 1.000 64 S CB 1.116 64.287 63.200 -0.048 0.000 0.935 64 S HN 0.759 nan 8.310 nan 0.000 0.551 65 T N 2.797 117.318 114.554 -0.056 0.000 2.684 65 T HA -0.022 4.328 4.350 0.000 0.000 0.267 65 T C -0.879 173.796 174.700 -0.042 0.000 1.036 65 T CA 1.644 63.714 62.100 -0.050 0.000 1.148 65 T CB -1.544 67.297 68.868 -0.045 0.000 0.863 65 T HN 0.647 nan 8.240 nan 0.000 0.436 66 P HA -0.051 nan 4.420 nan 0.000 0.216 66 P C 0.976 178.259 177.300 -0.028 0.000 1.150 66 P CA 1.176 64.260 63.100 -0.027 0.000 0.837 66 P CB -0.064 31.622 31.700 -0.023 0.000 0.786 67 D N -0.794 119.580 120.400 -0.043 0.000 2.183 67 D HA -0.075 4.565 4.640 0.000 0.000 0.203 67 D C 1.965 178.232 176.300 -0.055 0.000 0.969 67 D CA 0.581 54.552 54.000 -0.049 0.000 0.842 67 D CB -0.587 40.174 40.800 -0.065 0.000 0.957 67 D HN 0.039 nan 8.370 nan 0.000 0.484 68 L N 1.176 122.353 121.223 -0.077 0.000 2.046 68 L HA -0.081 4.259 4.340 0.000 0.000 0.208 68 L C 2.161 179.052 176.870 0.036 0.000 1.077 68 L CA 1.648 56.448 54.840 -0.067 0.000 0.747 68 L CB -0.689 41.309 42.059 -0.102 0.000 0.896 68 L HN -0.059 nan 8.230 nan 0.000 0.432 69 A N -0.705 122.132 122.820 0.028 0.000 1.908 69 A HA -0.208 4.112 4.320 0.000 0.000 0.218 69 A C 2.222 179.837 177.584 0.051 0.000 1.181 69 A CA 1.964 54.031 52.037 0.049 0.000 0.627 69 A CB -0.995 18.014 19.000 0.014 0.000 0.818 69 A HN 0.494 nan 8.150 nan 0.000 0.445 70 L N 0.837 122.076 121.223 0.028 0.000 1.976 70 L HA -0.140 4.201 4.340 0.000 0.000 0.209 70 L C 2.390 179.287 176.870 0.045 0.000 1.071 70 L CA 2.442 57.298 54.840 0.026 0.000 0.746 70 L CB -0.645 41.419 42.059 0.008 0.000 0.890 70 L HN 0.587 nan 8.230 nan 0.000 0.432 71 I N -3.683 116.917 120.570 0.049 0.000 2.361 71 I HA -0.182 3.988 4.170 0.000 0.000 0.251 71 I C 1.965 178.157 176.117 0.125 0.000 1.133 71 I CA 1.751 63.095 61.300 0.074 0.000 1.413 71 I CB -1.224 36.817 38.000 0.068 0.000 1.073 71 I HN 0.209 nan 8.210 nan 0.000 0.424 72 T N 0.875 115.531 114.554 0.171 0.000 2.812 72 T HA -0.116 4.234 4.350 0.000 0.000 0.264 72 T C 1.942 176.725 174.700 0.138 0.000 1.042 72 T CA 1.698 63.938 62.100 0.233 0.000 1.140 72 T CB -0.283 68.792 68.868 0.345 0.000 0.870 72 T HN 0.302 nan 8.240 nan 0.000 0.445 73 R N 1.572 122.132 120.500 0.100 0.000 2.073 73 R HA -0.024 4.316 4.340 0.000 0.000 0.234 73 R C 2.351 178.684 176.300 0.054 0.000 1.134 73 R CA 1.644 57.784 56.100 0.065 0.000 0.952 73 R CB -0.606 29.723 30.300 0.048 0.000 0.850 73 R HN 0.469 nan 8.270 nan 0.000 0.433 74 Q N -0.371 119.461 119.800 0.053 0.000 2.050 74 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 74 Q C 2.025 178.052 176.000 0.044 0.000 0.980 74 Q CA 1.618 57.446 55.803 0.041 0.000 0.840 74 Q CB -0.300 28.459 28.738 0.036 0.000 0.898 74 Q HN 0.254 nan 8.270 nan 0.000 0.424 75 L N 0.699 121.959 121.223 0.061 0.000 2.046 75 L HA -0.118 4.222 4.340 0.000 0.000 0.208 75 L C 2.180 179.078 176.870 0.047 0.000 1.077 75 L CA 1.983 56.857 54.840 0.056 0.000 0.747 75 L CB -0.756 41.350 42.059 0.078 0.000 0.896 75 L HN 0.138 nan 8.230 nan 0.000 0.432 76 A N -1.653 121.199 122.820 0.052 0.000 1.902 76 A HA -0.210 4.110 4.320 0.000 0.000 0.217 76 A C 2.266 179.866 177.584 0.028 0.000 1.181 76 A CA 2.322 54.381 52.037 0.036 0.000 0.623 76 A CB -1.197 17.825 19.000 0.037 0.000 0.818 76 A HN 0.505 nan 8.150 nan 0.000 0.443 77 T N 0.440 115.011 114.554 0.029 0.000 2.746 77 T HA -0.077 4.273 4.350 0.000 0.000 0.267 77 T C 1.821 176.533 174.700 0.019 0.000 1.039 77 T CA 1.522 63.636 62.100 0.022 0.000 1.142 77 T CB -0.363 68.518 68.868 0.022 0.000 0.866 77 T HN 0.370 nan 8.240 nan 0.000 0.444 78 L N 0.535 121.770 121.223 0.020 0.000 2.027 78 L HA -0.045 4.295 4.340 0.000 0.000 0.206 78 L C 2.699 179.578 176.870 0.014 0.000 1.074 78 L CA 0.803 55.653 54.840 0.016 0.000 0.745 78 L CB -0.697 41.373 42.059 0.017 0.000 0.898 78 L HN 0.112 nan 8.230 nan 0.000 0.433 79 V N -0.372 119.552 119.914 0.016 0.000 2.332 79 V HA -0.320 3.801 4.120 0.000 0.000 0.248 79 V C 2.384 178.485 176.094 0.011 0.000 1.055 79 V CA 1.739 64.046 62.300 0.013 0.000 1.038 79 V CB -0.543 31.288 31.823 0.014 0.000 0.651 79 V HN 0.502 nan 8.190 nan 0.000 0.450 80 Q N 0.054 119.862 119.800 0.014 0.000 2.364 80 Q HA -0.121 4.220 4.340 0.000 0.000 0.207 80 Q C 2.286 178.293 176.000 0.012 0.000 0.970 80 Q CA 1.423 57.235 55.803 0.014 0.000 0.888 80 Q CB -0.156 28.591 28.738 0.016 0.000 0.951 80 Q HN 0.814 nan 8.270 nan 0.000 0.469 81 S N -0.930 114.777 115.700 0.011 0.000 2.522 81 S HA 0.191 4.662 4.470 0.000 0.000 0.227 81 S C 0.953 175.557 174.600 0.007 0.000 0.986 81 S CA 0.242 58.447 58.200 0.009 0.000 0.929 81 S CB 0.070 63.275 63.200 0.009 0.000 0.769 81 S HN 0.467 nan 8.310 nan 0.000 0.529 85 L N 2.268 123.493 121.223 0.004 0.000 2.043 85 L HA -0.212 4.128 4.340 0.000 0.000 0.212 85 L C 2.001 178.876 176.870 0.009 0.000 1.075 85 L CA 2.807 57.651 54.840 0.006 0.000 0.752 85 L CB -0.552 41.510 42.059 0.005 0.000 0.891 85 L HN 0.697 nan 8.230 nan 0.000 0.432 86 E N -0.785 119.421 120.200 0.010 0.000 2.110 86 E HA -0.245 4.105 4.350 0.000 0.000 0.193 86 E C 1.859 178.466 176.600 0.011 0.000 0.988 86 E CA 1.878 58.286 56.400 0.013 0.000 0.804 86 E CB -0.707 29.003 29.700 0.016 0.000 0.745 86 E HN 0.656 nan 8.360 nan 0.000 0.458 87 E N 0.104 120.309 120.200 0.009 0.000 2.072 87 E HA -0.103 4.247 4.350 0.000 0.000 0.190 87 E C 2.125 178.731 176.600 0.009 0.000 0.982 87 E CA 1.187 57.592 56.400 0.008 0.000 0.803 87 E CB -0.254 29.450 29.700 0.007 0.000 0.755 87 E HN 0.365 nan 8.360 nan 0.000 0.453 88 C N 0.877 120.183 119.300 0.010 0.000 2.413 88 C HA -0.146 4.314 4.460 0.000 0.000 0.276 88 C C 2.624 177.621 174.990 0.012 0.000 1.236 88 C CA 0.553 59.578 59.018 0.012 0.000 1.735 88 C CB -0.997 26.751 27.740 0.013 0.000 2.031 88 C HN 0.391 nan 8.230 nan 0.000 0.474 89 L N 0.345 121.575 121.223 0.010 0.000 2.083 89 L HA -0.166 4.174 4.340 0.000 0.000 0.209 89 L C 2.907 179.781 176.870 0.007 0.000 1.083 89 L CA 1.491 56.335 54.840 0.007 0.000 0.752 89 L CB -0.717 41.344 42.059 0.003 0.000 0.899 89 L HN 0.368 nan 8.230 nan 0.000 0.433 90 R N 0.357 120.862 120.500 0.008 0.000 2.080 90 R HA -0.224 4.116 4.340 0.000 0.000 0.236 90 R C 2.329 178.633 176.300 0.007 0.000 1.137 90 R CA 1.700 57.804 56.100 0.008 0.000 0.943 90 R CB -0.309 29.996 30.300 0.009 0.000 0.846 90 R HN 0.352 nan 8.270 nan 0.000 0.431 91 A N 0.321 123.146 122.820 0.008 0.000 1.883 91 A HA -0.131 4.189 4.320 0.000 0.000 0.217 91 A C 2.308 179.898 177.584 0.009 0.000 1.186 91 A CA 1.848 53.890 52.037 0.008 0.000 0.624 91 A CB -0.656 18.350 19.000 0.010 0.000 0.822 91 A HN 0.255 nan 8.150 nan 0.000 0.444 92 V N -0.109 119.811 119.914 0.011 0.000 2.343 92 V HA -0.240 3.880 4.120 0.000 0.000 0.247 92 V C 3.023 179.120 176.094 0.005 0.000 1.051 92 V CA 1.872 64.179 62.300 0.012 0.000 1.036 92 V CB -1.419 30.417 31.823 0.021 0.000 0.654 92 V HN 0.631 nan 8.190 nan 0.000 0.451 93 A N 0.036 122.857 122.820 0.002 0.000 1.865 93 A HA -0.275 4.045 4.320 0.000 0.000 0.217 93 A C 2.183 179.766 177.584 -0.002 0.000 1.191 93 A CA 2.054 54.089 52.037 -0.004 0.000 0.623 93 A CB -0.582 18.416 19.000 -0.004 0.000 0.826 93 A HN 0.608 nan 8.150 nan 0.000 0.444 94 E N -0.449 119.752 120.200 0.001 0.000 2.160 94 E HA -0.213 4.137 4.350 0.000 0.000 0.195 94 E C 1.938 178.539 176.600 0.001 0.000 0.991 94 E CA 1.321 57.722 56.400 0.002 0.000 0.810 94 E CB -0.147 29.555 29.700 0.003 0.000 0.742 94 E HN 0.743 nan 8.360 nan 0.000 0.466 95 Q N 0.126 119.927 119.800 0.002 0.000 2.403 95 Q HA 0.103 4.443 4.340 0.000 0.000 0.203 95 Q C 0.314 176.314 176.000 -0.001 0.000 0.932 95 Q CA -0.187 55.617 55.803 0.002 0.000 0.945 95 Q CB 0.748 29.489 28.738 0.004 0.000 1.045 95 Q HN -0.081 nan 8.270 nan 0.000 0.511 96 S N 0.488 116.186 115.700 -0.004 0.000 2.545 96 S HA 0.055 4.525 4.470 0.000 0.000 0.275 96 S C 0.733 175.327 174.600 -0.009 0.000 1.299 96 S CA -0.344 57.851 58.200 -0.008 0.000 1.048 96 S CB 0.841 64.033 63.200 -0.014 0.000 0.938 96 S HN 0.221 nan 8.310 nan 0.000 0.496 97 E N 2.286 122.480 120.200 -0.010 0.000 2.299 97 E HA 0.044 4.394 4.350 0.000 0.000 0.193 97 E C -0.079 176.514 176.600 -0.012 0.000 0.998 97 E CA 0.522 56.917 56.400 -0.010 0.000 0.851 97 E CB 0.222 29.916 29.700 -0.009 0.000 0.795 97 E HN 0.354 nan 8.360 nan 0.000 0.492 98 K N 1.478 121.868 120.400 -0.017 0.000 2.268 98 K HA 0.160 4.480 4.320 0.000 0.000 0.276 98 K C -2.093 174.496 176.600 -0.019 0.000 1.080 98 K CA -1.979 54.296 56.287 -0.020 0.000 0.910 98 K CB 1.288 33.770 32.500 -0.030 0.000 1.163 98 K HN -0.164 nan 8.250 nan 0.000 0.465 99 P HA -0.146 nan 4.420 nan 0.000 0.217 99 P C 1.070 178.364 177.300 -0.010 0.000 1.151 99 P CA 1.340 64.435 63.100 -0.008 0.000 0.849 99 P CB 0.292 31.990 31.700 -0.002 0.000 0.787 100 R N -0.968 119.525 120.500 -0.012 0.000 2.096 100 R HA -0.044 4.296 4.340 0.000 0.000 0.235 100 R C 2.337 178.612 176.300 -0.042 0.000 1.127 100 R CA 1.157 57.251 56.100 -0.009 0.000 0.968 100 R CB -0.755 29.544 30.300 -0.002 0.000 0.861 100 R HN 0.267 nan 8.270 nan 0.000 0.440 101 I N -0.055 120.480 120.570 -0.057 0.000 2.286 101 I HA -0.233 3.937 4.170 0.000 0.000 0.245 101 I C 2.716 178.790 176.117 -0.071 0.000 1.104 101 I CA 0.922 62.170 61.300 -0.086 0.000 1.397 101 I CB -0.256 37.698 38.000 -0.076 0.000 1.072 101 I HN 0.128 nan 8.210 nan 0.000 0.417 102 R N 0.640 121.115 120.500 -0.042 0.000 2.083 102 R HA -0.118 4.222 4.340 0.000 0.000 0.237 102 R C 1.162 177.444 176.300 -0.029 0.000 1.137 102 R CA 1.403 57.486 56.100 -0.028 0.000 0.951 102 R CB -0.321 29.971 30.300 -0.015 0.000 0.851 102 R HN 0.236 nan 8.270 nan 0.000 0.434 106 V N 1.056 120.961 119.914 -0.015 0.000 2.358 106 V HA -0.219 3.901 4.120 0.000 0.000 0.246 106 V C 2.654 178.762 176.094 0.022 0.000 1.047 106 V CA 2.364 64.668 62.300 0.006 0.000 1.035 106 V CB -0.522 31.307 31.823 0.010 0.000 0.658 106 V HN 0.480 nan 8.190 nan 0.000 0.452 107 A N -0.253 122.589 122.820 0.036 0.000 1.902 107 A HA -0.149 4.172 4.320 0.000 0.000 0.217 107 A C 2.389 180.014 177.584 0.069 0.000 1.181 107 A CA 1.999 54.080 52.037 0.073 0.000 0.623 107 A CB -0.672 18.419 19.000 0.153 0.000 0.818 107 A HN 0.324 nan 8.150 nan 0.000 0.443 108 V N 0.124 120.072 119.914 0.058 0.000 2.343 108 V HA -0.263 3.857 4.120 0.000 0.000 0.247 108 V C 2.658 178.768 176.094 0.027 0.000 1.051 108 V CA 2.291 64.615 62.300 0.039 0.000 1.036 108 V CB -0.814 31.002 31.823 -0.012 0.000 0.654 108 V HN 0.650 nan 8.190 nan 0.000 0.451 109 R N 0.135 120.646 120.500 0.019 0.000 2.083 109 R HA -0.194 4.146 4.340 0.000 0.000 0.237 109 R C 2.342 178.667 176.300 0.041 0.000 1.137 109 R CA 1.757 57.872 56.100 0.025 0.000 0.951 109 R CB -0.480 29.830 30.300 0.017 0.000 0.851 109 R HN 0.490 nan 8.270 nan 0.000 0.434 110 A N 1.354 124.200 122.820 0.044 0.000 1.883 110 A HA -0.209 4.111 4.320 0.000 0.000 0.217 110 A C 2.037 179.675 177.584 0.090 0.000 1.186 110 A CA 1.781 53.852 52.037 0.056 0.000 0.624 110 A CB -0.403 18.627 19.000 0.050 0.000 0.822 110 A HN 0.357 nan 8.150 nan 0.000 0.444 111 K N -0.604 119.850 120.400 0.089 0.000 2.097 111 K HA -0.058 4.262 4.320 0.000 0.000 0.206 111 K C 1.893 178.645 176.600 0.253 0.000 1.049 111 K CA 1.334 57.724 56.287 0.171 0.000 0.933 111 K CB -0.362 32.116 32.500 -0.037 0.000 0.717 111 K HN 0.315 nan 8.250 nan 0.000 0.442 112 V N 1.638 121.634 119.914 0.137 0.000 2.343 112 V HA -0.256 3.864 4.120 0.000 0.000 0.247 112 V C 2.628 178.771 176.094 0.081 0.000 1.051 112 V CA 2.375 64.738 62.300 0.106 0.000 1.036 112 V CB -0.868 30.989 31.823 0.057 0.000 0.654 112 V HN 0.577 nan 8.190 nan 0.000 0.451 113 T N -1.747 112.849 114.554 0.070 0.000 2.881 113 T HA -0.194 4.156 4.350 0.000 0.000 0.270 113 T C 1.459 176.186 174.700 0.046 0.000 1.068 113 T CA 1.643 63.772 62.100 0.047 0.000 1.131 113 T CB -0.373 68.518 68.868 0.040 0.000 0.871 113 T HN 0.599 nan 8.240 nan 0.000 0.479 114 E N 0.679 120.929 120.200 0.082 0.000 2.481 114 E HA 0.338 4.688 4.350 0.000 0.000 0.195 114 E C 1.527 178.095 176.600 -0.054 0.000 1.047 114 E CA 0.247 56.678 56.400 0.053 0.000 0.867 114 E CB -0.055 29.734 29.700 0.147 0.000 0.858 114 E HN 0.710 nan 8.360 nan 0.000 0.513 115 G N 0.303 109.085 108.800 -0.031 0.000 2.184 115 G HA2 -0.250 3.711 3.960 0.000 0.000 0.206 115 G HA3 -0.250 3.711 3.960 0.000 0.000 0.206 115 G C -0.254 174.568 174.900 -0.130 0.000 0.995 115 G CA -0.522 44.518 45.100 -0.100 0.000 0.651 115 G HN 0.178 nan 8.290 nan 0.000 0.511 116 Y N 2.598 122.901 120.300 0.003 0.000 2.411 116 Y HA 0.417 4.967 4.550 0.000 0.000 0.333 116 Y C 1.801 177.701 175.900 0.001 0.000 1.186 116 Y CA 0.638 58.740 58.100 0.004 0.000 1.381 116 Y CB 0.552 39.017 38.460 0.009 0.000 1.273 116 Y HN 0.271 nan 8.280 nan 0.000 0.546 117 T N 0.274 114.922 114.554 0.157 0.000 2.813 117 T HA 0.061 4.412 4.350 0.000 0.000 0.297 117 T C 1.061 175.808 174.700 0.078 0.000 1.036 117 T CA -0.791 61.361 62.100 0.086 0.000 1.044 117 T CB 0.747 69.650 68.868 0.058 0.000 0.993 117 T HN 0.636 nan 8.240 nan 0.000 0.535 118 L N 1.776 123.021 121.223 0.038 0.000 2.017 118 L HA -0.078 4.262 4.340 0.000 0.000 0.208 118 L C 2.808 179.675 176.870 -0.006 0.000 1.073 118 L CA 2.591 57.434 54.840 0.006 0.000 0.745 118 L CB -1.392 40.662 42.059 -0.008 0.000 0.894 118 L HN 0.981 nan 8.230 nan 0.000 0.432 119 S N -1.424 114.286 115.700 0.016 0.000 2.370 119 S HA -0.261 4.209 4.470 0.000 0.000 0.226 119 S C 1.876 176.496 174.600 0.033 0.000 1.033 119 S CA 1.362 59.578 58.200 0.027 0.000 1.011 119 S CB -0.963 62.260 63.200 0.038 0.000 0.852 119 S HN 0.623 nan 8.310 nan 0.000 0.457 120 D N 1.383 121.812 120.400 0.049 0.000 2.117 120 D HA -0.016 4.624 4.640 0.000 0.000 0.198 120 D C 2.045 178.353 176.300 0.014 0.000 0.982 120 D CA 1.459 55.493 54.000 0.056 0.000 0.828 120 D CB -0.453 40.418 40.800 0.118 0.000 0.967 120 D HN 0.423 nan 8.370 nan 0.000 0.464 121 S N -0.237 115.468 115.700 0.007 0.000 2.370 121 S HA -0.102 4.368 4.470 0.000 0.000 0.226 121 S C 2.090 176.705 174.600 0.025 0.000 1.033 121 S CA 0.658 58.841 58.200 -0.029 0.000 1.011 121 S CB -0.339 62.857 63.200 -0.007 0.000 0.852 121 S HN 0.341 nan 8.310 nan 0.000 0.457 122 L N 1.122 122.337 121.223 -0.014 0.000 2.265 122 L HA -0.053 4.287 4.340 0.000 0.000 0.215 122 L C 2.565 179.520 176.870 0.141 0.000 1.117 122 L CA 0.854 55.683 54.840 -0.019 0.000 0.782 122 L CB -0.987 40.892 42.059 -0.301 0.000 0.914 122 L HN 0.412 nan 8.230 nan 0.000 0.441 123 G N -0.530 108.312 108.800 0.071 0.000 2.509 123 G HA2 -0.206 3.754 3.960 0.000 0.000 0.218 123 G HA3 -0.206 3.754 3.960 0.000 0.000 0.218 123 G C 0.977 175.879 174.900 0.003 0.000 1.124 123 G CA 0.383 45.518 45.100 0.058 0.000 0.776 123 G HN 0.312 nan 8.290 nan 0.000 0.547 124 D N -0.607 119.749 120.400 -0.073 0.000 2.348 124 D HA 0.013 4.653 4.640 0.000 0.000 0.216 124 D C -0.118 175.846 176.300 -0.560 0.000 0.970 124 D CA 0.567 54.364 54.000 -0.338 0.000 0.889 124 D CB -0.016 40.497 40.800 -0.477 0.000 0.912 124 D HN 0.510 nan 8.370 nan 0.000 0.524 125 Y N -0.656 119.755 120.300 0.186 0.000 2.470 125 Y HA 0.237 4.787 4.550 0.000 0.000 0.352 125 Y C -1.718 174.320 175.900 0.230 0.000 0.967 125 Y CA -1.691 56.580 58.100 0.286 0.000 1.121 125 Y CB 1.319 39.890 38.460 0.186 0.000 1.149 125 Y HN -0.094 nan 8.280 nan 0.000 0.641 126 P HA -0.181 nan 4.420 nan 0.000 0.229 126 P C 1.157 178.565 177.300 0.179 0.000 1.160 126 P CA 1.560 64.785 63.100 0.208 0.000 0.777 126 P CB 0.137 31.919 31.700 0.136 0.000 0.814 127 H N -0.916 118.168 119.070 0.024 0.000 2.546 127 H HA 0.087 4.643 4.556 0.000 0.000 0.277 127 H C 1.262 176.539 175.328 -0.085 0.000 1.004 127 H CA 0.547 56.586 56.048 -0.015 0.000 1.231 127 H CB -1.161 28.598 29.762 -0.005 0.000 1.382 127 H HN 0.012 nan 8.280 nan 0.000 0.580 128 V N -0.451 119.147 119.914 -0.528 0.000 2.911 128 V HA 0.114 4.234 4.120 0.000 0.000 0.237 128 V C 0.055 175.652 176.094 -0.828 0.000 1.156 128 V CA 0.304 62.145 62.300 -0.766 0.000 1.180 128 V CB -0.008 31.171 31.823 -1.075 0.000 0.932 128 V HN 0.061 nan 8.190 nan 0.000 0.483 129 F N 2.614 122.410 119.950 -0.257 0.000 2.308 129 F HA 0.470 4.997 4.527 0.000 0.000 0.370 129 F C 0.311 176.071 175.800 -0.067 0.000 1.100 129 F CA -1.868 55.932 58.000 -0.333 0.000 1.108 129 F CB 0.201 38.955 39.000 -0.411 0.000 1.293 129 F HN 0.212 nan 8.300 nan 0.000 0.478 130 D N 0.798 121.285 120.400 0.145 0.000 2.393 130 D HA -0.004 4.637 4.640 0.000 0.000 0.246 130 D C 1.243 177.656 176.300 0.188 0.000 1.275 130 D CA -0.381 53.709 54.000 0.150 0.000 0.979 130 D CB 0.503 41.377 40.800 0.122 0.000 1.101 130 D HN 0.614 nan 8.370 nan 0.000 0.505 131 E N -1.097 119.181 120.200 0.130 0.000 2.085 131 E HA -0.214 4.136 4.350 0.000 0.000 0.194 131 E C 1.941 178.607 176.600 0.110 0.000 0.994 131 E CA 0.692 57.157 56.400 0.109 0.000 0.801 131 E CB -0.115 29.628 29.700 0.072 0.000 0.743 131 E HN 0.431 nan 8.360 nan 0.000 0.453 132 L N 0.217 121.500 121.223 0.101 0.000 2.017 132 L HA -0.105 4.235 4.340 0.000 0.000 0.208 132 L C 2.130 179.050 176.870 0.084 0.000 1.073 132 L CA 1.732 56.602 54.840 0.051 0.000 0.745 132 L CB -0.726 41.330 42.059 -0.005 0.000 0.894 132 L HN 0.258 nan 8.230 nan 0.000 0.432 133 F N 0.249 120.216 119.950 0.029 0.000 2.069 133 F HA -0.264 4.263 4.527 0.000 0.000 0.298 133 F C 2.568 178.396 175.800 0.046 0.000 1.113 133 F CA 1.772 59.810 58.000 0.064 0.000 1.214 133 F CB -0.085 39.025 39.000 0.182 0.000 0.978 133 F HN 0.005 nan 8.300 nan 0.000 0.474 134 R N -0.107 120.624 120.500 0.386 0.000 2.115 134 R HA -0.022 4.318 4.340 0.000 0.000 0.226 134 R C 1.346 177.714 176.300 0.113 0.000 1.100 134 R CA 0.672 56.917 56.100 0.242 0.000 0.980 134 R CB -0.543 29.866 30.300 0.183 0.000 0.875 134 R HN 0.172 nan 8.270 nan 0.000 0.445 138 A N 0.825 123.652 122.820 0.011 0.000 1.892 138 A HA -0.140 4.180 4.320 0.000 0.000 0.218 138 A C 2.250 179.838 177.584 0.007 0.000 1.188 138 A CA 3.389 55.434 52.037 0.014 0.000 0.631 138 A CB -0.819 18.195 19.000 0.022 0.000 0.822 138 A HN 1.084 nan 8.150 nan 0.000 0.447 139 A N -0.725 122.095 122.820 0.000 0.000 1.902 139 A HA 0.103 4.423 4.320 0.000 0.000 0.217 139 A C 2.456 180.050 177.584 0.016 0.000 1.181 139 A CA 2.073 54.112 52.037 0.004 0.000 0.623 139 A CB -1.451 17.544 19.000 -0.008 0.000 0.818 139 A HN 0.803 nan 8.150 nan 0.000 0.443 140 G N -0.532 108.274 108.800 0.009 0.000 2.421 140 G HA2 -0.213 3.747 3.960 0.000 0.000 0.216 140 G HA3 -0.213 3.747 3.960 0.000 0.000 0.216 140 G C 1.445 176.355 174.900 0.016 0.000 1.171 140 G CA 0.998 46.115 45.100 0.029 0.000 0.775 140 G HN 0.656 nan 8.290 nan 0.000 0.543 141 E N 0.095 120.297 120.200 0.003 0.000 2.051 141 E HA -0.118 4.232 4.350 0.000 0.000 0.192 141 E C 2.366 178.961 176.600 -0.008 0.000 0.991 141 E CA 1.044 57.441 56.400 -0.006 0.000 0.799 141 E CB -0.117 29.584 29.700 0.001 0.000 0.748 141 E HN 0.434 nan 8.360 nan 0.000 0.449 142 K N 0.868 121.270 120.400 0.003 0.000 2.063 142 K HA -0.145 4.175 4.320 0.000 0.000 0.208 142 K C 2.183 178.785 176.600 0.003 0.000 1.048 142 K CA 1.736 58.025 56.287 0.003 0.000 0.928 142 K CB -0.011 32.495 32.500 0.010 0.000 0.713 142 K HN 0.101 nan 8.250 nan 0.000 0.442 143 S N -1.273 114.440 115.700 0.021 0.000 2.528 143 S HA 0.129 4.599 4.470 0.000 0.000 0.219 143 S C 1.170 175.736 174.600 -0.057 0.000 0.985 143 S CA 0.386 58.619 58.200 0.055 0.000 0.914 143 S CB 0.374 63.674 63.200 0.168 0.000 0.776 143 S HN 0.521 nan 8.310 nan 0.000 0.526 144 G N 1.456 110.179 108.800 -0.128 0.000 2.160 144 G HA2 -0.203 3.757 3.960 0.000 0.000 0.244 144 G HA3 -0.203 3.757 3.960 0.000 0.000 0.244 144 G C 0.039 174.618 174.900 -0.535 0.000 1.022 144 G CA 0.341 45.271 45.100 -0.283 0.000 0.741 144 G HN 0.665 nan 8.290 nan 0.000 0.508 145 H N -0.982 118.079 119.070 -0.015 0.000 2.562 145 H HA 0.230 4.786 4.556 0.000 0.000 0.249 145 H C 1.803 177.117 175.328 -0.023 0.000 1.195 145 H CA -0.053 55.984 56.048 -0.017 0.000 0.938 145 H CB 0.406 30.156 29.762 -0.019 0.000 1.891 145 H HN 0.286 nan 8.280 nan 0.000 0.595 146 L N 2.051 123.291 121.223 0.028 0.000 2.079 146 L HA -0.166 4.174 4.340 0.000 0.000 0.210 146 L C 2.136 179.015 176.870 0.016 0.000 1.081 146 L CA 1.996 56.844 54.840 0.012 0.000 0.752 146 L CB -0.273 41.783 42.059 -0.005 0.000 0.896 146 L HN 0.342 nan 8.230 nan 0.000 0.433 147 D N -1.013 119.402 120.400 0.025 0.000 2.092 147 D HA -0.231 4.409 4.640 0.000 0.000 0.193 147 D C 1.908 178.224 176.300 0.026 0.000 0.994 147 D CA 2.020 56.035 54.000 0.025 0.000 0.828 147 D CB -0.884 39.933 40.800 0.028 0.000 0.963 147 D HN 0.540 nan 8.370 nan 0.000 0.450 148 S N 0.232 115.958 115.700 0.045 0.000 2.414 148 S HA -0.036 4.434 4.470 0.000 0.000 0.227 148 S C 2.349 176.944 174.600 -0.008 0.000 1.022 148 S CA 0.747 58.959 58.200 0.019 0.000 0.958 148 S CB -0.684 62.526 63.200 0.016 0.000 0.797 148 S HN 0.188 nan 8.310 nan 0.000 0.493 149 V N 2.376 122.284 119.914 -0.010 0.000 2.343 149 V HA -0.110 4.010 4.120 0.000 0.000 0.247 149 V C 2.525 178.568 176.094 -0.084 0.000 1.051 149 V CA 1.643 63.911 62.300 -0.053 0.000 1.036 149 V CB -0.871 30.920 31.823 -0.053 0.000 0.654 149 V HN 0.447 nan 8.190 nan 0.000 0.451 150 L N -0.142 121.046 121.223 -0.058 0.000 2.046 150 L HA -0.207 4.133 4.340 0.000 0.000 0.208 150 L C 2.672 179.524 176.870 -0.029 0.000 1.077 150 L CA 1.836 56.643 54.840 -0.055 0.000 0.747 150 L CB -0.568 41.485 42.059 -0.011 0.000 0.896 150 L HN 0.381 nan 8.230 nan 0.000 0.432 151 E N 0.729 120.922 120.200 -0.012 0.000 2.058 151 E HA -0.233 4.117 4.350 0.000 0.000 0.194 151 E C 2.261 178.861 176.600 0.001 0.000 0.997 151 E CA 1.590 57.991 56.400 0.002 0.000 0.801 151 E CB -0.038 29.665 29.700 0.005 0.000 0.746 151 E HN 0.224 nan 8.360 nan 0.000 0.450 152 R N -0.306 120.182 120.500 -0.019 0.000 2.096 152 R HA -0.069 4.271 4.340 0.000 0.000 0.235 152 R C 2.617 178.915 176.300 -0.004 0.000 1.127 152 R CA 1.348 57.439 56.100 -0.015 0.000 0.968 152 R CB -0.434 29.840 30.300 -0.043 0.000 0.861 152 R HN 0.281 nan 8.270 nan 0.000 0.440 153 L N 0.084 121.263 121.223 -0.073 0.000 2.093 153 L HA -0.136 4.204 4.340 0.000 0.000 0.208 153 L C 2.676 179.592 176.870 0.078 0.000 1.085 153 L CA 1.128 55.911 54.840 -0.095 0.000 0.755 153 L CB -0.504 41.315 42.059 -0.401 0.000 0.904 153 L HN 0.214 nan 8.230 nan 0.000 0.435 154 A N -0.153 122.703 122.820 0.060 0.000 1.877 154 A HA -0.236 4.084 4.320 0.000 0.000 0.216 154 A C 1.954 179.588 177.584 0.082 0.000 1.186 154 A CA 1.970 54.060 52.037 0.088 0.000 0.620 154 A CB -0.545 18.492 19.000 0.062 0.000 0.822 154 A HN 0.337 nan 8.150 nan 0.000 0.443 155 D N -1.640 118.803 120.400 0.071 0.000 2.123 155 D HA -0.173 4.467 4.640 0.000 0.000 0.196 155 D C 1.705 178.055 176.300 0.083 0.000 0.992 155 D CA 1.722 55.759 54.000 0.063 0.000 0.833 155 D CB -0.469 40.364 40.800 0.055 0.000 0.954 155 D HN 0.616 nan 8.370 nan 0.000 0.455 156 Y N 1.476 121.777 120.300 0.001 0.000 2.145 156 Y HA -0.157 4.393 4.550 0.000 0.000 0.286 156 Y C 2.248 178.166 175.900 0.030 0.000 1.145 156 Y CA 1.893 59.998 58.100 0.009 0.000 1.148 156 Y CB -0.401 38.057 38.460 -0.003 0.000 0.981 156 Y HN -0.055 nan 8.280 nan 0.000 0.507 157 A N -0.003 122.859 122.820 0.070 0.000 1.930 157 A HA -0.175 4.145 4.320 0.000 0.000 0.217 157 A C 2.129 179.679 177.584 -0.056 0.000 1.175 157 A CA 1.827 53.866 52.037 0.003 0.000 0.627 157 A CB -0.732 18.372 19.000 0.174 0.000 0.815 157 A HN 0.629 nan 8.150 nan 0.000 0.443 158 E N -0.416 119.773 120.200 -0.019 0.000 2.072 158 E HA -0.169 4.181 4.350 0.000 0.000 0.191 158 E C 2.078 178.643 176.600 -0.059 0.000 0.985 158 E CA 0.887 57.272 56.400 -0.025 0.000 0.801 158 E CB -0.179 29.521 29.700 0.000 0.000 0.750 158 E HN 0.725 nan 8.360 nan 0.000 0.452 159 N N 0.982 119.633 118.700 -0.083 0.000 2.069 159 N HA -0.249 4.491 4.740 0.000 0.000 0.191 159 N C 2.034 177.459 175.510 -0.141 0.000 1.031 159 N CA 1.163 54.154 53.050 -0.098 0.000 0.852 159 N CB -0.017 38.412 38.487 -0.097 0.000 1.018 159 N HN 0.039 nan 8.380 nan 0.000 0.423 160 R N 0.657 121.012 120.500 -0.241 0.000 2.083 160 R HA -0.201 4.139 4.340 0.000 0.000 0.237 160 R C 2.443 178.666 176.300 -0.129 0.000 1.137 160 R CA 1.909 57.866 56.100 -0.238 0.000 0.951 160 R CB -0.315 29.766 30.300 -0.365 0.000 0.851 160 R HN 0.221 nan 8.270 nan 0.000 0.434 161 Q N 1.156 120.895 119.800 -0.101 0.000 2.061 161 Q HA -0.096 4.244 4.340 0.000 0.000 0.204 161 Q C 0.068 176.038 176.000 -0.049 0.000 0.984 161 Q CA 1.649 57.415 55.803 -0.061 0.000 0.846 161 Q CB -0.062 28.650 28.738 -0.043 0.000 0.902 161 Q HN 0.200 nan 8.270 nan 0.000 0.421 165 S N 1.372 117.056 115.700 -0.027 0.000 2.368 165 S HA -0.091 4.379 4.470 0.000 0.000 0.225 165 S C 1.562 176.154 174.600 -0.012 0.000 1.030 165 S CA 1.525 59.714 58.200 -0.018 0.000 0.999 165 S CB 0.097 63.287 63.200 -0.017 0.000 0.844 165 S HN 0.209 nan 8.310 nan 0.000 0.459 166 K N 0.502 120.893 120.400 -0.014 0.000 2.057 166 K HA 0.040 4.360 4.320 0.000 0.000 0.206 166 K C 2.111 178.706 176.600 -0.009 0.000 1.050 166 K CA 1.313 57.594 56.287 -0.009 0.000 0.935 166 K CB -0.325 32.168 32.500 -0.011 0.000 0.715 166 K HN 0.368 nan 8.250 nan 0.000 0.439 167 L N 1.079 122.293 121.223 -0.015 0.000 2.046 167 L HA -0.243 4.097 4.340 0.000 0.000 0.208 167 L C 2.862 179.721 176.870 -0.019 0.000 1.077 167 L CA 1.354 56.184 54.840 -0.018 0.000 0.747 167 L CB -0.460 41.585 42.059 -0.023 0.000 0.896 167 L HN 0.342 nan 8.230 nan 0.000 0.432 168 Q N 0.055 119.845 119.800 -0.017 0.000 2.061 168 Q HA -0.283 4.057 4.340 0.000 0.000 0.204 168 Q C 2.210 178.212 176.000 0.003 0.000 0.984 168 Q CA 1.945 57.740 55.803 -0.013 0.000 0.846 168 Q CB 0.001 28.733 28.738 -0.009 0.000 0.902 168 Q HN 0.551 nan 8.270 nan 0.000 0.421 169 Q N -0.389 119.416 119.800 0.009 0.000 2.079 169 Q HA -0.098 4.242 4.340 0.000 0.000 0.200 169 Q C 2.068 178.083 176.000 0.026 0.000 0.974 169 Q CA 1.292 57.110 55.803 0.024 0.000 0.840 169 Q CB -0.148 28.602 28.738 0.019 0.000 0.898 169 Q HN 0.477 nan 8.270 nan 0.000 0.430 170 A N 0.430 123.257 122.820 0.011 0.000 1.933 170 A HA -0.177 4.143 4.320 0.000 0.000 0.218 170 A C 2.243 179.830 177.584 0.005 0.000 1.175 170 A CA 1.673 53.716 52.037 0.010 0.000 0.628 170 A CB -0.494 18.507 19.000 0.002 0.000 0.814 170 A HN 0.243 nan 8.150 nan 0.000 0.444 171 S N -0.236 115.456 115.700 -0.013 0.000 2.356 171 S HA -0.170 4.300 4.470 0.000 0.000 0.223 171 S C 1.845 176.410 174.600 -0.058 0.000 1.032 171 S CA 1.533 59.705 58.200 -0.046 0.000 1.005 171 S CB -0.345 62.803 63.200 -0.087 0.000 0.867 171 S HN 0.708 nan 8.310 nan 0.000 0.449 172 E N 1.306 121.506 120.200 -0.001 0.000 2.070 172 E HA -0.176 4.174 4.350 0.000 0.000 0.197 172 E C 1.914 178.612 176.600 0.164 0.000 1.004 172 E CA 1.284 57.757 56.400 0.121 0.000 0.805 172 E CB -0.212 29.610 29.700 0.203 0.000 0.744 172 E HN 0.344 nan 8.360 nan 0.000 0.451 173 N N 0.483 119.246 118.700 0.105 0.000 2.106 173 N HA -0.116 4.625 4.740 0.000 0.000 0.188 173 N C 1.916 177.472 175.510 0.076 0.000 1.029 173 N CA 0.948 54.057 53.050 0.099 0.000 0.848 173 N CB -0.234 38.290 38.487 0.061 0.000 1.007 173 N HN 0.140 nan 8.380 nan 0.000 0.423 174 L N -0.994 120.253 121.223 0.040 0.000 2.095 174 L HA -0.079 4.261 4.340 0.000 0.000 0.204 174 L C 2.172 179.041 176.870 -0.002 0.000 1.080 174 L CA 0.744 55.596 54.840 0.019 0.000 0.759 174 L CB -0.409 41.657 42.059 0.012 0.000 0.914 174 L HN 0.118 nan 8.230 nan 0.000 0.439 175 Y N -0.232 119.946 120.300 -0.203 0.000 2.242 175 Y HA -0.206 4.344 4.550 0.000 0.000 0.291 175 Y C 1.855 177.564 175.900 -0.319 0.000 1.137 175 Y CA 1.527 59.414 58.100 -0.354 0.000 1.181 175 Y CB 0.109 38.188 38.460 -0.634 0.000 0.989 175 Y HN 0.018 nan 8.280 nan 0.000 0.527 176 F N 0.271 120.302 119.950 0.135 0.000 2.695 176 F HA 0.132 4.659 4.527 0.000 0.000 0.303 176 F C 1.207 177.013 175.800 0.010 0.000 1.091 176 F CA -0.427 57.614 58.000 0.069 0.000 1.300 176 F CB -0.800 38.265 39.000 0.107 0.000 1.071 176 F HN 0.097 nan 8.300 nan 0.000 0.578 177 Q N 0.000 119.876 119.800 0.126 0.000 2.315 177 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 177 Q CA 0.000 55.847 55.803 0.073 0.000 1.022 177 Q CB 0.000 28.763 28.738 0.042 0.000 1.108 177 Q HN 0.000 nan 8.270 nan 0.000 0.481