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 3nu9_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNVIGRNLL 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 0.000 177.312 177.300 0.020 0.000 1.155 101 P CA 0.000 63.122 63.100 0.037 0.000 0.800 101 P CB 0.000 31.725 31.700 0.042 0.000 0.726 102 Q N 0.762 120.579 119.800 0.028 0.000 2.333 102 Q HA 0.644 4.984 4.340 0.000 0.000 0.265 102 Q C -1.049 174.973 176.000 0.036 0.000 0.989 102 Q CA -0.618 55.202 55.803 0.028 0.000 0.842 102 Q CB 0.909 29.669 28.738 0.036 0.000 1.262 102 Q HN 0.370 nan 8.270 nan 0.000 0.451 103 I N 4.282 124.868 120.570 0.027 0.000 2.330 103 I HA 0.257 4.427 4.170 0.000 0.000 0.289 103 I C 0.509 176.644 176.117 0.030 0.000 1.001 103 I CA -0.702 60.617 61.300 0.031 0.000 1.193 103 I CB 1.555 39.563 38.000 0.013 0.000 1.345 103 I HN 0.676 nan 8.210 nan 0.000 0.461 104 T N 3.521 118.116 114.554 0.069 0.000 2.816 104 T HA 0.479 4.829 4.350 0.000 0.000 0.282 104 T C 0.474 175.156 174.700 -0.029 0.000 0.993 104 T CA -0.595 61.538 62.100 0.055 0.000 0.994 104 T CB 1.468 70.503 68.868 0.279 0.000 1.025 104 T HN 0.485 nan 8.240 nan 0.000 0.529 105 L N -0.266 120.805 121.223 -0.254 0.000 3.014 105 L HA 0.329 4.669 4.340 0.000 0.000 0.263 105 L C 0.974 177.686 176.870 -0.264 0.000 1.207 105 L CA -0.550 54.142 54.840 -0.246 0.000 1.017 105 L CB -0.171 41.721 42.059 -0.278 0.000 1.360 105 L HN 0.761 nan 8.230 nan 0.000 0.560 106 W N 0.836 122.132 121.300 -0.007 0.000 2.425 106 W HA 0.001 4.659 4.660 -0.004 0.000 0.277 106 W C 1.021 177.536 176.519 -0.008 0.000 1.231 106 W CA 0.224 57.564 57.345 -0.008 0.000 1.248 106 W CB -0.002 29.455 29.460 -0.005 0.000 1.117 106 W HN -0.038 nan 8.180 nan 0.000 0.568 107 K N 0.099 120.605 120.400 0.176 0.000 2.350 107 K HA 0.423 4.743 4.320 0.000 0.000 0.241 107 K C 0.006 176.631 176.600 0.043 0.000 0.994 107 K CA -1.169 55.176 56.287 0.097 0.000 0.839 107 K CB 1.564 34.119 32.500 0.092 0.000 1.244 107 K HN -0.340 nan 8.250 nan 0.000 0.443 108 R N 2.001 122.516 120.500 0.026 0.000 2.570 108 R HA 0.032 4.373 4.340 0.000 0.000 0.277 108 R C -1.937 174.368 176.300 0.008 0.000 1.039 108 R CA -1.054 55.049 56.100 0.006 0.000 1.065 108 R CB -0.056 30.246 30.300 0.004 0.000 0.964 108 R HN 0.299 nan 8.270 nan 0.000 0.428 109 P HA 0.069 nan 4.420 nan 0.000 0.226 109 P C -0.681 176.620 177.300 0.001 0.000 1.783 109 P CA 0.132 63.232 63.100 -0.000 0.000 0.980 109 P CB 0.036 31.729 31.700 -0.013 0.000 1.967 110 L N 1.894 123.121 121.223 0.007 0.000 2.305 110 L HA 0.374 4.714 4.340 0.000 0.000 0.281 110 L C 0.889 177.765 176.870 0.010 0.000 1.085 110 L CA -0.574 54.270 54.840 0.006 0.000 0.813 110 L CB 1.279 43.343 42.059 0.007 0.000 1.157 110 L HN 0.076 nan 8.230 nan 0.000 0.436 111 V N -0.781 119.138 119.914 0.009 0.000 3.102 111 V HA 0.615 4.735 4.120 0.000 0.000 0.312 111 V C -0.058 176.043 176.094 0.012 0.000 1.135 111 V CA -0.743 61.565 62.300 0.014 0.000 1.022 111 V CB 1.815 33.648 31.823 0.016 0.000 1.056 111 V HN 0.618 nan 8.190 nan 0.000 0.436 112 T N 3.808 118.372 114.554 0.016 0.000 2.869 112 T HA 0.680 5.030 4.350 0.000 0.000 0.295 112 T C -0.005 174.704 174.700 0.016 0.000 0.987 112 T CA 0.149 62.257 62.100 0.013 0.000 1.109 112 T CB 0.509 69.385 68.868 0.013 0.000 0.932 112 T HN 0.929 nan 8.240 nan 0.000 0.518 113 I N -0.454 120.122 120.570 0.010 0.000 2.892 113 I HA 0.814 4.984 4.170 0.000 0.000 0.306 113 I C -0.726 175.394 176.117 0.004 0.000 1.078 113 I CA -1.366 59.941 61.300 0.011 0.000 1.032 113 I CB 2.301 40.305 38.000 0.007 0.000 1.229 113 I HN 0.375 nan 8.210 nan 0.000 0.435 114 K N 4.595 124.997 120.400 0.004 0.000 2.463 114 K HA 0.680 5.000 4.320 0.000 0.000 0.255 114 K C -1.880 174.716 176.600 -0.008 0.000 0.942 114 K CA -0.614 55.671 56.287 -0.003 0.000 0.814 114 K CB 2.081 34.580 32.500 -0.001 0.000 1.122 114 K HN 0.821 nan 8.250 nan 0.000 0.425 115 I N 3.202 123.762 120.570 -0.017 0.000 2.512 115 I HA 0.406 4.576 4.170 0.000 0.000 0.287 115 I C 0.251 176.348 176.117 -0.034 0.000 1.069 115 I CA 0.040 61.324 61.300 -0.027 0.000 1.056 115 I CB 1.556 39.535 38.000 -0.034 0.000 1.229 115 I HN 0.872 nan 8.210 nan 0.000 0.429 116 G N 4.939 113.719 108.800 -0.034 0.000 2.366 116 G HA2 -0.123 3.837 3.960 0.000 0.000 0.299 116 G HA3 -0.123 3.837 3.960 0.000 0.000 0.299 116 G C 1.046 175.932 174.900 -0.024 0.000 1.020 116 G CA 0.493 45.573 45.100 -0.033 0.000 1.026 116 G HN 2.060 nan 8.290 nan 0.000 0.512 117 G N -1.823 106.966 108.800 -0.018 0.000 2.220 117 G HA2 -0.299 3.661 3.960 0.000 0.000 0.269 117 G HA3 -0.299 3.661 3.960 0.000 0.000 0.269 117 G C 0.400 175.292 174.900 -0.014 0.000 0.977 117 G CA 1.193 46.285 45.100 -0.014 0.000 0.634 117 G HN 1.280 nan 8.290 nan 0.000 0.539 118 Q N -0.055 119.734 119.800 -0.018 0.000 2.241 118 Q HA 0.655 4.995 4.340 0.000 0.000 0.254 118 Q C 0.192 176.184 176.000 -0.014 0.000 0.917 118 Q CA -0.617 55.176 55.803 -0.017 0.000 0.919 118 Q CB 1.815 30.539 28.738 -0.023 0.000 1.237 118 Q HN 0.377 nan 8.270 nan 0.000 0.434 119 L N 2.610 123.827 121.223 -0.010 0.000 2.326 119 L HA 0.410 4.750 4.340 0.000 0.000 0.278 119 L C 0.150 177.015 176.870 -0.008 0.000 1.092 119 L CA -0.019 54.817 54.840 -0.007 0.000 0.810 119 L CB 0.467 42.524 42.059 -0.004 0.000 1.153 119 L HN 0.453 nan 8.230 nan 0.000 0.439 120 K N 1.811 122.207 120.400 -0.007 0.000 2.480 120 K HA 0.476 4.796 4.320 0.000 0.000 0.258 120 K C -1.262 175.336 176.600 -0.003 0.000 0.990 120 K CA -1.004 55.278 56.287 -0.008 0.000 0.857 120 K CB 2.494 34.987 32.500 -0.012 0.000 1.384 120 K HN 0.312 nan 8.250 nan 0.000 0.446 121 E N 0.550 120.748 120.200 -0.003 0.000 2.231 121 E HA 0.610 4.960 4.350 0.000 0.000 0.277 121 E C -1.632 174.966 176.600 -0.002 0.000 0.999 121 E CA -0.379 56.021 56.400 -0.001 0.000 0.827 121 E CB 1.643 31.343 29.700 -0.000 0.000 1.101 121 E HN 0.627 nan 8.360 nan 0.000 0.393 122 A N 3.085 125.905 122.820 -0.001 0.000 2.587 122 A HA 0.596 4.916 4.320 0.000 0.000 0.293 122 A C -1.863 175.720 177.584 -0.003 0.000 1.087 122 A CA -0.776 51.259 52.037 -0.003 0.000 0.692 122 A CB 1.064 20.062 19.000 -0.002 0.000 1.291 122 A HN 0.542 nan 8.150 nan 0.000 0.407 123 L N 1.434 122.654 121.223 -0.005 0.000 2.265 123 L HA 0.512 4.852 4.340 0.000 0.000 0.288 123 L C -0.601 176.263 176.870 -0.010 0.000 1.058 123 L CA -0.251 54.584 54.840 -0.008 0.000 0.809 123 L CB 0.618 42.671 42.059 -0.011 0.000 1.179 123 L HN 0.583 nan 8.230 nan 0.000 0.429 124 L N 5.154 126.370 121.223 -0.011 0.000 2.456 124 L HA 0.214 4.554 4.340 0.000 0.000 0.277 124 L C -0.338 176.521 176.870 -0.019 0.000 1.124 124 L CA 0.131 54.961 54.840 -0.015 0.000 0.880 124 L CB 0.096 42.144 42.059 -0.018 0.000 1.192 124 L HN 0.594 nan 8.230 nan 0.000 0.463 125 D N 2.042 122.432 120.400 -0.017 0.000 2.408 125 D HA 0.094 4.734 4.640 0.000 0.000 0.261 125 D C 1.204 177.493 176.300 -0.018 0.000 1.190 125 D CA -0.351 53.637 54.000 -0.020 0.000 0.910 125 D CB 1.330 42.119 40.800 -0.017 0.000 1.097 125 D HN 0.577 nan 8.370 nan 0.000 0.522 126 T N -0.484 114.057 114.554 -0.020 0.000 2.962 126 T HA -0.026 4.325 4.350 0.000 0.000 0.270 126 T C 1.792 176.482 174.700 -0.016 0.000 1.088 126 T CA 0.856 62.946 62.100 -0.016 0.000 1.127 126 T CB -0.008 68.851 68.868 -0.015 0.000 0.883 126 T HN 0.287 nan 8.240 nan 0.000 0.493 127 G N 0.834 109.621 108.800 -0.022 0.000 2.848 127 G HA2 0.440 4.400 3.960 0.000 0.000 0.208 127 G HA3 0.440 4.400 3.960 0.000 0.000 0.208 127 G C 0.482 175.370 174.900 -0.020 0.000 1.152 127 G CA 0.069 45.155 45.100 -0.023 0.000 0.789 127 G HN 0.841 nan 8.290 nan 0.000 0.531 128 A N 0.479 123.290 122.820 -0.015 0.000 2.260 128 A HA 0.514 4.834 4.320 0.000 0.000 0.314 128 A C 0.740 178.322 177.584 -0.003 0.000 1.257 128 A CA -0.499 51.532 52.037 -0.011 0.000 0.871 128 A CB 0.785 19.779 19.000 -0.010 0.000 1.166 128 A HN 0.063 nan 8.150 nan 0.000 0.522 129 D N 1.061 121.462 120.400 0.002 0.000 2.144 129 D HA -0.057 4.583 4.640 0.000 0.000 0.200 129 D C -0.023 176.285 176.300 0.014 0.000 0.978 129 D CA 1.519 55.525 54.000 0.009 0.000 0.833 129 D CB 0.274 41.083 40.800 0.015 0.000 0.961 129 D HN 0.638 nan 8.370 nan 0.000 0.470 130 D N -0.606 119.803 120.400 0.016 0.000 2.450 130 D HA 0.271 4.911 4.640 0.000 0.000 0.238 130 D C -0.378 175.933 176.300 0.018 0.000 1.020 130 D CA -0.377 53.636 54.000 0.022 0.000 1.010 130 D CB 1.536 42.355 40.800 0.032 0.000 1.342 130 D HN -0.289 nan 8.370 nan 0.000 0.530 131 T N 0.530 115.098 114.554 0.024 0.000 2.767 131 T HA 0.486 4.836 4.350 0.000 0.000 0.284 131 T C -0.254 174.460 174.700 0.023 0.000 0.973 131 T CA -0.484 61.628 62.100 0.019 0.000 0.996 131 T CB 0.987 69.867 68.868 0.021 0.000 0.927 131 T HN 0.053 nan 8.240 nan 0.000 0.456 132 V N 5.319 125.242 119.914 0.014 0.000 2.577 132 V HA 0.577 4.697 4.120 0.000 0.000 0.303 132 V C -0.422 175.674 176.094 0.003 0.000 1.042 132 V CA -0.818 61.489 62.300 0.013 0.000 0.872 132 V CB 1.670 33.498 31.823 0.009 0.000 0.998 132 V HN 0.794 nan 8.190 nan 0.000 0.423 133 I N 3.228 123.798 120.570 -0.000 0.000 2.689 133 I HA 0.448 4.618 4.170 0.000 0.000 0.299 133 I C 0.394 176.500 176.117 -0.019 0.000 1.059 133 I CA -0.784 60.509 61.300 -0.012 0.000 1.055 133 I CB 2.345 40.334 38.000 -0.019 0.000 1.243 133 I HN 0.827 nan 8.210 nan 0.000 0.425 134 E N 4.906 125.092 120.200 -0.022 0.000 2.422 134 E HA 0.047 4.397 4.350 0.000 0.000 0.260 134 E C -0.793 175.785 176.600 -0.037 0.000 1.108 134 E CA -0.678 55.706 56.400 -0.026 0.000 0.943 134 E CB 0.421 30.107 29.700 -0.023 0.000 0.961 134 E HN 0.341 nan 8.360 nan 0.000 0.443 135 E N 2.980 123.156 120.200 -0.040 0.000 2.765 135 E HA -0.073 4.277 4.350 0.000 0.000 0.256 135 E C 0.271 176.839 176.600 -0.054 0.000 0.935 135 E CA 0.875 57.245 56.400 -0.050 0.000 0.954 135 E CB -0.530 29.143 29.700 -0.045 0.000 0.908 135 E HN 0.589 nan 8.360 nan 0.000 0.500 136 M N -1.286 118.271 119.600 -0.072 0.000 2.643 136 M HA 0.359 4.839 4.480 0.000 0.000 0.276 136 M C -0.974 175.258 176.300 -0.113 0.000 1.200 136 M CA -0.975 54.276 55.300 -0.081 0.000 0.863 136 M CB 2.034 34.583 32.600 -0.085 0.000 1.711 136 M HN 0.223 nan 8.290 nan 0.000 0.492 137 S N 1.748 117.386 115.700 -0.103 0.000 2.525 137 S HA 0.832 5.302 4.470 0.000 0.000 0.278 137 S C -0.643 173.829 174.600 -0.213 0.000 1.234 137 S CA -0.714 57.417 58.200 -0.114 0.000 1.058 137 S CB 1.008 64.183 63.200 -0.042 0.000 0.983 137 S HN 0.685 nan 8.310 nan 0.000 0.495 138 L N 2.283 123.272 121.223 -0.390 0.000 2.323 138 L HA 0.628 4.968 4.340 0.000 0.000 0.265 138 L C -2.224 174.503 176.870 -0.239 0.000 1.012 138 L CA -2.540 52.008 54.840 -0.485 0.000 0.820 138 L CB 2.168 43.617 42.059 -1.017 0.000 1.334 138 L HN 0.526 nan 8.230 nan 0.000 0.427 139 P HA 0.418 nan 4.420 nan 0.000 0.276 139 P C -0.042 177.360 177.300 0.170 0.000 1.244 139 P CA 0.183 63.307 63.100 0.041 0.000 0.801 139 P CB 1.117 32.832 31.700 0.024 0.000 1.006 140 G N 0.811 109.727 108.800 0.194 0.000 2.660 140 G HA2 -0.141 3.819 3.960 0.000 0.000 0.247 140 G HA3 -0.141 3.819 3.960 0.000 0.000 0.247 140 G C -0.844 174.222 174.900 0.276 0.000 1.328 140 G CA -0.831 44.390 45.100 0.202 0.000 0.884 140 G HN 0.703 nan 8.290 nan 0.000 0.531 141 R N -0.145 120.453 120.500 0.164 0.000 2.500 141 R HA 0.590 4.930 4.340 0.000 0.000 0.275 141 R C 0.470 176.779 176.300 0.014 0.000 1.051 141 R CA -0.030 56.105 56.100 0.059 0.000 1.088 141 R CB 0.899 31.168 30.300 -0.052 0.000 1.063 141 R HN 0.719 nan 8.270 nan 0.000 0.511 142 W N 1.196 122.325 121.300 -0.285 0.000 2.850 142 W HA 0.571 5.232 4.660 0.000 0.000 0.349 142 W C -1.201 175.152 176.519 -0.277 0.000 1.133 142 W CA -1.063 55.965 57.345 -0.529 0.000 1.117 142 W CB 0.722 29.523 29.460 -1.098 0.000 1.442 142 W HN 0.515 nan 8.180 nan 0.000 0.575 143 K N 1.019 121.431 120.400 0.020 0.000 2.482 143 K HA 0.615 4.935 4.320 0.000 0.000 0.257 143 K C -2.939 173.778 176.600 0.194 0.000 0.969 143 K CA -1.844 54.406 56.287 -0.062 0.000 0.842 143 K CB 2.400 34.856 32.500 -0.074 0.000 1.359 143 K HN 0.049 nan 8.250 nan 0.000 0.441 144 P HA 0.219 nan 4.420 nan 0.000 0.279 144 P C -1.484 175.887 177.300 0.119 0.000 1.239 144 P CA -0.323 62.901 63.100 0.208 0.000 0.789 144 P CB 1.188 32.959 31.700 0.117 0.000 0.933 145 K N 2.391 122.861 120.400 0.116 0.000 2.523 145 K HA 0.512 4.833 4.320 0.000 0.000 0.257 145 K C -0.937 175.710 176.600 0.078 0.000 0.932 145 K CA -0.678 55.656 56.287 0.079 0.000 0.812 145 K CB 1.605 34.151 32.500 0.076 0.000 1.326 145 K HN 0.328 nan 8.250 nan 0.000 0.433 146 M N 5.568 125.211 119.600 0.071 0.000 2.336 146 M HA 0.448 4.928 4.480 0.000 0.000 0.342 146 M C -0.316 176.091 176.300 0.178 0.000 1.128 146 M CA -0.791 54.572 55.300 0.105 0.000 1.016 146 M CB 1.030 33.646 32.600 0.026 0.000 1.665 146 M HN 0.637 nan 8.290 nan 0.000 0.445 147 I N -0.628 120.080 120.570 0.230 0.000 2.730 147 I HA 0.936 5.106 4.170 0.000 0.000 0.298 147 I C -0.161 176.072 176.117 0.194 0.000 1.089 147 I CA -0.869 60.554 61.300 0.205 0.000 1.041 147 I CB 2.298 40.353 38.000 0.091 0.000 1.235 147 I HN 0.638 nan 8.210 nan 0.000 0.423 148 G N 2.325 111.110 108.800 -0.025 0.000 2.388 148 G HA2 0.713 4.674 3.960 0.000 0.000 0.330 148 G HA3 0.713 4.674 3.960 0.000 0.000 0.330 148 G C -0.499 174.222 174.900 -0.297 0.000 1.142 148 G CA -0.519 44.252 45.100 -0.548 0.000 0.908 148 G HN 1.069 nan 8.290 nan 0.000 0.473 149 G N 0.210 108.838 108.800 -0.287 0.000 3.262 149 G HA2 0.423 4.383 3.960 0.000 0.000 0.229 149 G HA3 0.423 4.383 3.960 0.000 0.000 0.229 149 G C 0.668 175.463 174.900 -0.174 0.000 1.280 149 G CA -0.482 44.515 45.100 -0.172 0.000 0.951 149 G HN 0.483 nan 8.290 nan 0.000 0.589 150 I N 0.779 121.281 120.570 -0.113 0.000 2.335 150 I HA 0.012 4.182 4.170 0.000 0.000 0.251 150 I C 2.345 178.407 176.117 -0.092 0.000 1.129 150 I CA 2.064 63.309 61.300 -0.092 0.000 1.402 150 I CB -0.280 37.683 38.000 -0.063 0.000 1.069 150 I HN 0.454 nan 8.210 nan 0.000 0.424 151 G N -1.240 107.505 108.800 -0.091 0.000 3.159 151 G HA2 0.538 4.498 3.960 0.000 0.000 0.232 151 G HA3 0.538 4.498 3.960 0.000 0.000 0.232 151 G C 0.646 175.501 174.900 -0.075 0.000 1.116 151 G CA 0.405 45.465 45.100 -0.067 0.000 0.767 151 G HN 0.805 nan 8.290 nan 0.000 0.547 152 G N -0.667 108.043 108.800 -0.150 0.000 2.298 152 G HA2 0.143 4.103 3.960 0.000 0.000 0.309 152 G HA3 0.143 4.103 3.960 0.000 0.000 0.309 152 G C -1.213 173.523 174.900 -0.272 0.000 1.279 152 G CA -1.127 43.868 45.100 -0.175 0.000 1.042 152 G HN 0.167 nan 8.290 nan 0.000 0.480 153 F N 0.965 120.916 119.950 0.002 0.000 2.422 153 F HA 0.764 5.292 4.527 0.001 0.000 0.333 153 F C 1.111 176.913 175.800 0.003 0.000 1.095 153 F CA -0.348 57.654 58.000 0.004 0.000 1.038 153 F CB 1.682 40.685 39.000 0.006 0.000 1.156 153 F HN 0.611 nan 8.300 nan 0.000 0.483 154 I N -0.679 120.003 120.570 0.187 0.000 2.846 154 I HA 0.590 4.760 4.170 0.000 0.000 0.307 154 I C -1.213 174.970 176.117 0.110 0.000 1.053 154 I CA -1.149 60.218 61.300 0.112 0.000 1.050 154 I CB 2.197 40.230 38.000 0.054 0.000 1.239 154 I HN 0.404 nan 8.210 nan 0.000 0.439 155 K N 3.789 124.232 120.400 0.072 0.000 2.172 155 K HA 0.611 4.931 4.320 0.000 0.000 0.276 155 K C -0.615 176.003 176.600 0.030 0.000 1.013 155 K CA -0.658 55.665 56.287 0.059 0.000 0.913 155 K CB 2.000 34.532 32.500 0.054 0.000 1.055 155 K HN 0.599 nan 8.250 nan 0.000 0.461 156 V N -0.319 119.614 119.914 0.031 0.000 3.074 156 V HA 0.547 4.667 4.120 0.000 0.000 0.314 156 V C -0.639 175.429 176.094 -0.043 0.000 1.117 156 V CA -1.378 60.914 62.300 -0.013 0.000 1.014 156 V CB 1.861 33.692 31.823 0.014 0.000 1.057 156 V HN 0.668 nan 8.190 nan 0.000 0.438 157 R N 1.861 122.260 120.500 -0.169 0.000 2.202 157 R HA 0.415 4.755 4.340 0.000 0.000 0.334 157 R C -0.496 175.769 176.300 -0.059 0.000 1.036 157 R CA -0.310 55.608 56.100 -0.303 0.000 0.878 157 R CB 1.384 31.146 30.300 -0.896 0.000 1.067 157 R HN 0.888 nan 8.270 nan 0.000 0.457 158 Q N 3.536 123.366 119.800 0.050 0.000 2.296 158 Q HA 0.185 4.525 4.340 0.000 0.000 0.257 158 Q C -1.430 174.559 176.000 -0.019 0.000 0.942 158 Q CA -0.402 55.440 55.803 0.064 0.000 0.939 158 Q CB 0.705 29.492 28.738 0.081 0.000 1.198 158 Q HN 0.504 nan 8.270 nan 0.000 0.429 159 Y N 2.617 122.988 120.300 0.118 0.000 2.335 159 Y HA 0.301 4.851 4.550 -0.000 0.000 0.338 159 Y C -0.274 175.670 175.900 0.074 0.000 0.977 159 Y CA -0.827 57.342 58.100 0.114 0.000 1.114 159 Y CB 1.528 40.039 38.460 0.085 0.000 1.182 159 Y HN 0.613 nan 8.280 nan 0.000 0.463 160 D N 1.819 122.339 120.400 0.200 0.000 2.277 160 D HA 0.139 4.779 4.640 0.000 0.000 0.250 160 D C -0.124 176.246 176.300 0.117 0.000 1.032 160 D CA -0.408 53.669 54.000 0.128 0.000 0.947 160 D CB 1.340 42.190 40.800 0.083 0.000 1.159 160 D HN 0.623 nan 8.370 nan 0.000 0.460 161 Q N -0.021 119.828 119.800 0.082 0.000 2.468 161 Q HA -0.168 4.173 4.340 0.000 0.000 0.289 161 Q C -0.977 175.058 176.000 0.059 0.000 1.299 161 Q CA 0.231 56.071 55.803 0.062 0.000 0.838 161 Q CB -0.634 28.137 28.738 0.054 0.000 1.195 161 Q HN 0.341 nan 8.270 nan 0.000 0.456 162 I N 1.649 122.255 120.570 0.059 0.000 2.365 162 I HA 0.275 4.446 4.170 0.000 0.000 0.291 162 I C 0.857 176.987 176.117 0.023 0.000 1.004 162 I CA -0.406 60.916 61.300 0.036 0.000 1.311 162 I CB 1.013 39.029 38.000 0.026 0.000 1.401 162 I HN 0.203 nan 8.210 nan 0.000 0.491 163 I N 7.258 127.836 120.570 0.012 0.000 2.416 163 I HA 0.353 4.523 4.170 0.000 0.000 0.288 163 I C 0.105 176.224 176.117 0.005 0.000 1.051 163 I CA 0.016 61.323 61.300 0.011 0.000 1.375 163 I CB 0.968 38.973 38.000 0.008 0.000 1.407 163 I HN 0.443 nan 8.210 nan 0.000 0.516 164 I N 5.497 126.074 120.570 0.011 0.000 2.656 164 I HA 0.348 4.518 4.170 0.000 0.000 0.292 164 I C -1.005 175.124 176.117 0.021 0.000 1.144 164 I CA -0.487 60.819 61.300 0.010 0.000 1.038 164 I CB 1.932 39.937 38.000 0.008 0.000 1.244 164 I HN 0.497 nan 8.210 nan 0.000 0.420 165 E N 7.922 128.134 120.200 0.019 0.000 2.174 165 E HA 0.465 4.815 4.350 0.000 0.000 0.282 165 E C -1.056 175.568 176.600 0.041 0.000 0.992 165 E CA -0.460 55.959 56.400 0.031 0.000 0.803 165 E CB 2.464 32.175 29.700 0.019 0.000 1.090 165 E HN 0.490 nan 8.360 nan 0.000 0.396 166 I N 1.357 121.968 120.570 0.068 0.000 2.410 166 I HA 0.225 4.395 4.170 0.000 0.000 0.286 166 I C 0.437 176.621 176.117 0.111 0.000 1.009 166 I CA -0.510 60.829 61.300 0.064 0.000 1.111 166 I CB 1.587 39.612 38.000 0.043 0.000 1.262 166 I HN 0.630 nan 8.210 nan 0.000 0.443 167 A N 4.877 127.748 122.820 0.086 0.000 2.704 167 A HA -0.103 4.217 4.320 0.000 0.000 0.299 167 A C 1.487 179.190 177.584 0.198 0.000 1.507 167 A CA 1.068 53.172 52.037 0.113 0.000 0.776 167 A CB -1.832 17.223 19.000 0.091 0.000 1.027 167 A HN 1.846 nan 8.150 nan 0.000 0.475 168 G N -2.583 106.283 108.800 0.111 0.000 2.176 168 G HA2 -0.216 3.744 3.960 0.000 0.000 0.253 168 G HA3 -0.216 3.744 3.960 0.000 0.000 0.253 168 G C -0.121 174.719 174.900 -0.100 0.000 0.979 168 G CA 0.982 46.086 45.100 0.007 0.000 0.641 168 G HN 1.742 nan 8.290 nan 0.000 0.530 169 H N -0.127 118.945 119.070 0.004 0.000 2.466 169 H HA 0.616 5.172 4.556 0.000 0.000 0.338 169 H C 0.188 175.518 175.328 0.004 0.000 1.091 169 H CA -0.405 55.645 56.048 0.004 0.000 1.207 169 H CB 1.548 31.313 29.762 0.005 0.000 1.466 169 H HN 0.285 nan 8.280 nan 0.000 0.493 170 K N 2.139 122.593 120.400 0.091 0.000 2.205 170 K HA 0.706 5.026 4.320 0.000 0.000 0.279 170 K C -0.971 175.667 176.600 0.062 0.000 1.027 170 K CA -0.563 55.757 56.287 0.056 0.000 0.932 170 K CB 0.601 33.116 32.500 0.026 0.000 1.032 170 K HN 0.706 nan 8.250 nan 0.000 0.466 171 A N 4.742 127.590 122.820 0.047 0.000 2.454 171 A HA 0.698 5.018 4.320 0.000 0.000 0.302 171 A C -1.089 176.513 177.584 0.030 0.000 1.079 171 A CA -0.937 51.123 52.037 0.038 0.000 0.731 171 A CB 0.928 19.949 19.000 0.036 0.000 1.299 171 A HN 0.729 nan 8.150 nan 0.000 0.413 172 I N 1.553 122.140 120.570 0.029 0.000 2.503 172 I HA 0.631 4.802 4.170 0.000 0.000 0.282 172 I C 0.359 176.496 176.117 0.033 0.000 1.059 172 I CA -0.199 61.118 61.300 0.029 0.000 1.081 172 I CB 1.711 39.727 38.000 0.027 0.000 1.210 172 I HN 0.941 nan 8.210 nan 0.000 0.450 173 G N 3.313 112.136 108.800 0.038 0.000 2.494 173 G HA2 0.351 4.311 3.960 0.000 0.000 0.308 173 G HA3 0.351 4.311 3.960 0.000 0.000 0.308 173 G C -1.219 173.715 174.900 0.056 0.000 1.263 173 G CA -0.441 44.685 45.100 0.043 0.000 0.840 173 G HN 0.259 nan 8.290 nan 0.000 0.479 174 T N 0.421 115.011 114.554 0.059 0.000 2.851 174 T HA 0.508 4.858 4.350 0.000 0.000 0.298 174 T C -0.238 174.509 174.700 0.079 0.000 0.977 174 T CA 0.066 62.214 62.100 0.079 0.000 1.126 174 T CB 1.252 70.162 68.868 0.070 0.000 0.916 174 T HN 0.525 nan 8.240 nan 0.000 0.529 175 V N 5.177 125.157 119.914 0.111 0.000 2.531 175 V HA 0.427 4.547 4.120 0.000 0.000 0.301 175 V C -0.218 175.962 176.094 0.143 0.000 1.034 175 V CA -0.897 61.460 62.300 0.095 0.000 0.865 175 V CB 1.652 33.509 31.823 0.058 0.000 0.995 175 V HN 0.717 nan 8.190 nan 0.000 0.424 176 L N 5.009 126.290 121.223 0.097 0.000 2.307 176 L HA 0.667 5.007 4.340 0.000 0.000 0.282 176 L C -0.592 176.321 176.870 0.072 0.000 1.051 176 L CA -0.783 54.114 54.840 0.095 0.000 0.804 176 L CB 1.776 43.871 42.059 0.060 0.000 1.197 176 L HN 0.326 nan 8.230 nan 0.000 0.431 177 V N 2.112 122.070 119.914 0.074 0.000 2.409 177 V HA 0.921 5.041 4.120 0.000 0.000 0.291 177 V C 0.365 176.439 176.094 -0.033 0.000 1.020 177 V CA -0.229 62.083 62.300 0.020 0.000 0.848 177 V CB 1.283 33.133 31.823 0.045 0.000 0.990 177 V HN 1.009 nan 8.190 nan 0.000 0.430 178 G N 5.415 114.196 108.800 -0.031 0.000 2.349 178 G HA2 0.458 4.418 3.960 0.000 0.000 0.294 178 G HA3 0.458 4.418 3.960 0.000 0.000 0.294 178 G C -3.377 171.508 174.900 -0.025 0.000 1.380 178 G CA -0.742 44.335 45.100 -0.038 0.000 0.811 178 G HN 0.406 nan 8.290 nan 0.000 0.519 179 P HA 0.259 nan 4.420 nan 0.000 0.271 179 P C -0.239 177.055 177.300 -0.011 0.000 1.380 179 P CA 0.480 63.571 63.100 -0.015 0.000 0.992 179 P CB 0.670 32.364 31.700 -0.011 0.000 1.230 180 T N 3.780 118.327 114.554 -0.012 0.000 2.856 180 T HA 0.459 4.809 4.350 0.000 0.000 0.283 180 T C -1.218 173.475 174.700 -0.013 0.000 1.008 180 T CA -2.178 59.915 62.100 -0.012 0.000 0.997 180 T CB 1.012 69.873 68.868 -0.011 0.000 0.992 180 T HN 0.103 nan 8.240 nan 0.000 0.454 181 P HA 0.110 nan 4.420 nan 0.000 0.222 181 P C 0.172 177.465 177.300 -0.012 0.000 1.147 181 P CA 0.492 63.585 63.100 -0.012 0.000 0.790 181 P CB 0.206 31.897 31.700 -0.014 0.000 0.780 182 V N -0.662 119.244 119.914 -0.012 0.000 3.048 182 V HA 0.294 4.414 4.120 0.000 0.000 0.303 182 V C -1.422 174.665 176.094 -0.011 0.000 1.214 182 V CA -1.126 61.167 62.300 -0.011 0.000 0.984 182 V CB 2.028 33.845 31.823 -0.011 0.000 1.054 182 V HN -0.114 nan 8.190 nan 0.000 0.430 183 N N 3.199 121.893 118.700 -0.010 0.000 2.468 183 N HA 0.450 5.190 4.740 0.000 0.000 0.265 183 N C -0.596 174.909 175.510 -0.008 0.000 1.199 183 N CA 0.161 53.206 53.050 -0.009 0.000 0.928 183 N CB 1.321 39.803 38.487 -0.009 0.000 1.059 183 N HN 0.720 nan 8.380 nan 0.000 0.467 184 V N 0.431 120.341 119.914 -0.006 0.000 2.540 184 V HA 0.525 4.645 4.120 0.000 0.000 0.302 184 V C -0.503 175.589 176.094 -0.003 0.000 1.035 184 V CA -1.002 61.294 62.300 -0.006 0.000 0.873 184 V CB 1.473 33.290 31.823 -0.009 0.000 0.992 184 V HN 0.390 nan 8.190 nan 0.000 0.428 185 I N 5.077 125.644 120.570 -0.004 0.000 2.297 185 I HA 0.626 4.796 4.170 0.000 0.000 0.291 185 I C 1.050 177.165 176.117 -0.003 0.000 1.033 185 I CA 0.292 61.591 61.300 -0.002 0.000 1.253 185 I CB 0.537 38.535 38.000 -0.003 0.000 1.396 185 I HN 0.954 nan 8.210 nan 0.000 0.476 186 G N 5.765 114.566 108.800 0.001 0.000 2.557 186 G HA2 0.394 4.354 3.960 0.000 0.000 0.302 186 G HA3 0.394 4.354 3.960 0.000 0.000 0.302 186 G C 0.856 175.757 174.900 0.002 0.000 1.311 186 G CA -0.552 44.548 45.100 0.001 0.000 1.030 186 G HN 0.564 nan 8.290 nan 0.000 0.509 187 R N 0.100 120.602 120.500 0.002 0.000 2.152 187 R HA -0.126 4.214 4.340 0.000 0.000 0.232 187 R C 2.376 178.680 176.300 0.006 0.000 1.117 187 R CA 1.363 57.464 56.100 0.002 0.000 0.981 187 R CB -0.136 30.166 30.300 0.003 0.000 0.870 187 R HN 0.699 nan 8.270 nan 0.000 0.451 188 N N 1.285 119.992 118.700 0.011 0.000 2.205 188 N HA -0.191 4.549 4.740 0.000 0.000 0.186 188 N C 1.524 177.043 175.510 0.015 0.000 1.015 188 N CA 1.478 54.537 53.050 0.016 0.000 0.862 188 N CB -0.256 38.245 38.487 0.022 0.000 0.986 188 N HN 0.298 nan 8.380 nan 0.000 0.429 189 L N -0.218 121.012 121.223 0.012 0.000 2.408 189 L HA 0.222 4.562 4.340 0.000 0.000 0.215 189 L C 2.444 179.314 176.870 0.001 0.000 1.081 189 L CA -0.025 54.822 54.840 0.011 0.000 0.840 189 L CB -0.162 41.906 42.059 0.014 0.000 1.002 189 L HN -0.012 nan 8.230 nan 0.000 0.468 190 L N 0.370 121.590 121.223 -0.006 0.000 2.079 190 L HA -0.210 4.130 4.340 0.000 0.000 0.210 190 L C 2.875 179.734 176.870 -0.018 0.000 1.081 190 L CA 2.079 56.908 54.840 -0.018 0.000 0.752 190 L CB -0.980 41.068 42.059 -0.017 0.000 0.896 190 L HN 0.466 nan 8.230 nan 0.000 0.433 191 T N -3.328 111.222 114.554 -0.007 0.000 2.788 191 T HA -0.241 4.109 4.350 0.000 0.000 0.268 191 T C 1.760 176.460 174.700 -0.000 0.000 1.044 191 T CA 1.091 63.189 62.100 -0.004 0.000 1.139 191 T CB -0.337 68.533 68.868 0.003 0.000 0.867 191 T HN 0.385 nan 8.240 nan 0.000 0.454 192 Q N 1.022 120.825 119.800 0.006 0.000 2.170 192 Q HA 0.039 4.379 4.340 0.000 0.000 0.203 192 Q C 2.452 178.463 176.000 0.019 0.000 0.976 192 Q CA 1.530 57.342 55.803 0.016 0.000 0.858 192 Q CB -0.488 28.264 28.738 0.023 0.000 0.907 192 Q HN 0.857 nan 8.270 nan 0.000 0.433 193 I N -3.850 116.718 120.570 -0.002 0.000 3.684 193 I HA 0.300 4.470 4.170 0.000 0.000 0.304 193 I C 0.891 176.968 176.117 -0.068 0.000 1.278 193 I CA 0.675 61.958 61.300 -0.028 0.000 1.272 193 I CB -0.086 37.854 38.000 -0.099 0.000 1.029 193 I HN 0.175 nan 8.210 nan 0.000 0.458 194 G N 1.666 110.444 108.800 -0.036 0.000 2.137 194 G HA2 -0.204 3.756 3.960 0.000 0.000 0.237 194 G HA3 -0.204 3.756 3.960 0.000 0.000 0.237 194 G C 0.338 175.210 174.900 -0.046 0.000 1.002 194 G CA -0.001 45.081 45.100 -0.029 0.000 0.702 194 G HN 0.937 nan 8.290 nan 0.000 0.515 195 A N 0.238 123.023 122.820 -0.058 0.000 2.440 195 A HA 0.790 5.110 4.320 0.000 0.000 0.251 195 A C 0.810 178.378 177.584 -0.028 0.000 1.089 195 A CA 1.137 53.142 52.037 -0.053 0.000 0.779 195 A CB 0.450 19.414 19.000 -0.059 0.000 1.022 195 A HN 1.831 nan 8.150 nan 0.000 0.492 196 T N -0.050 114.492 114.554 -0.020 0.000 2.906 196 T HA 0.600 4.950 4.350 0.000 0.000 0.295 196 T C -0.741 173.962 174.700 0.005 0.000 1.075 196 T CA -0.751 61.344 62.100 -0.007 0.000 1.005 196 T CB 1.123 69.986 68.868 -0.010 0.000 1.136 196 T HN 0.569 nan 8.240 nan 0.000 0.498 197 L N 2.195 123.432 121.223 0.023 0.000 2.307 197 L HA 0.582 4.922 4.340 0.000 0.000 0.282 197 L C -0.576 176.343 176.870 0.081 0.000 1.051 197 L CA -0.380 54.494 54.840 0.057 0.000 0.804 197 L CB 0.798 42.901 42.059 0.074 0.000 1.197 197 L HN 0.760 nan 8.230 nan 0.000 0.431 198 N N 5.165 123.929 118.700 0.106 0.000 2.249 198 N HA 0.648 5.388 4.740 0.000 0.000 0.296 198 N C -1.353 174.278 175.510 0.200 0.000 1.051 198 N CA -0.217 52.874 53.050 0.069 0.000 0.815 198 N CB 2.468 40.967 38.487 0.020 0.000 1.487 198 N HN 0.521 nan 8.380 nan 0.000 0.475 199 F N 0.000 119.939 119.950 -0.019 0.000 2.286 199 F HA 0.000 4.529 4.527 0.003 0.000 0.279 199 F CA 0.000 57.989 58.000 -0.018 0.000 1.383 199 F CB 0.000 38.983 39.000 -0.029 0.000 1.145 199 F HN 0.000 nan 8.300 nan 0.000 0.574