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 2ien_1_B DATA FIRST_RESID 101 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL 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 63.120 63.100 0.034 0.000 0.800 101 P CB 0.000 31.721 31.700 0.036 0.000 0.726 102 Q N 1.028 120.844 119.800 0.026 0.000 2.357 102 Q HA 0.626 4.964 4.340 -0.004 0.000 0.266 102 Q C -1.116 174.904 176.000 0.033 0.000 1.021 102 Q CA -0.602 55.217 55.803 0.026 0.000 0.784 102 Q CB 0.863 29.620 28.738 0.033 0.000 1.243 102 Q HN 0.392 nan 8.270 nan 0.000 0.465 103 I N 4.298 124.882 120.570 0.024 0.000 2.330 103 I HA 0.251 4.418 4.170 -0.004 0.000 0.289 103 I C 0.671 176.803 176.117 0.025 0.000 1.001 103 I CA -0.649 60.668 61.300 0.028 0.000 1.193 103 I CB 1.596 39.604 38.000 0.012 0.000 1.345 103 I HN 0.689 nan 8.210 nan 0.000 0.461 104 T N 3.659 118.247 114.554 0.057 0.000 2.788 104 T HA 0.453 4.801 4.350 -0.004 0.000 0.280 104 T C 0.437 175.110 174.700 -0.045 0.000 0.984 104 T CA -0.504 61.615 62.100 0.031 0.000 0.972 104 T CB 1.233 70.228 68.868 0.211 0.000 1.039 104 T HN 0.496 nan 8.240 nan 0.000 0.530 105 L N -0.527 120.541 121.223 -0.258 0.000 3.168 105 L HA 0.340 4.678 4.340 -0.004 0.000 0.277 105 L C 0.967 177.673 176.870 -0.273 0.000 1.245 105 L CA -0.561 54.130 54.840 -0.249 0.000 1.035 105 L CB -0.090 41.806 42.059 -0.271 0.000 1.399 105 L HN 0.755 nan 8.230 nan 0.000 0.580 106 W N 1.615 122.910 121.300 -0.008 0.000 2.425 106 W HA -0.059 4.599 4.660 -0.003 0.000 0.277 106 W C 1.355 177.869 176.519 -0.008 0.000 1.231 106 W CA 0.320 57.660 57.345 -0.009 0.000 1.248 106 W CB 0.091 29.548 29.460 -0.006 0.000 1.117 106 W HN 0.092 nan 8.180 nan 0.000 0.568 107 K N 0.106 120.610 120.400 0.172 0.000 2.352 107 K HA 0.517 4.834 4.320 -0.004 0.000 0.240 107 K C -0.062 176.562 176.600 0.040 0.000 1.017 107 K CA -0.988 55.355 56.287 0.095 0.000 0.851 107 K CB 1.028 33.583 32.500 0.091 0.000 1.261 107 K HN -0.261 nan 8.250 nan 0.000 0.451 108 R N 1.250 121.764 120.500 0.024 0.000 2.585 108 R HA 0.059 4.397 4.340 -0.004 0.000 0.275 108 R C -1.918 174.386 176.300 0.006 0.000 1.018 108 R CA -1.172 54.930 56.100 0.005 0.000 1.072 108 R CB 0.040 30.342 30.300 0.003 0.000 0.953 108 R HN 0.496 nan 8.270 nan 0.000 0.419 109 P HA 0.088 nan 4.420 nan 0.000 0.238 109 P C -0.677 176.623 177.300 -0.001 0.000 1.794 109 P CA 0.164 63.263 63.100 -0.002 0.000 1.088 109 P CB 0.064 31.756 31.700 -0.014 0.000 1.923 110 L N 3.052 124.279 121.223 0.005 0.000 2.312 110 L HA 0.498 4.836 4.340 -0.004 0.000 0.281 110 L C 0.911 177.787 176.870 0.008 0.000 1.070 110 L CA -0.789 54.054 54.840 0.005 0.000 0.805 110 L CB 1.488 43.551 42.059 0.007 0.000 1.174 110 L HN 0.113 nan 8.230 nan 0.000 0.434 111 V N -0.823 119.095 119.914 0.007 0.000 3.141 111 V HA 0.608 4.725 4.120 -0.004 0.000 0.312 111 V C -0.108 175.992 176.094 0.011 0.000 1.157 111 V CA -0.689 61.618 62.300 0.012 0.000 1.041 111 V CB 1.889 33.720 31.823 0.014 0.000 1.071 111 V HN 0.633 nan 8.190 nan 0.000 0.441 112 T N 3.893 118.456 114.554 0.015 0.000 2.817 112 T HA 0.670 5.018 4.350 -0.004 0.000 0.293 112 T C 0.019 174.729 174.700 0.015 0.000 0.964 112 T CA 0.119 62.226 62.100 0.012 0.000 1.085 112 T CB 0.510 69.385 68.868 0.013 0.000 0.921 112 T HN 0.928 nan 8.240 nan 0.000 0.502 113 I N -0.262 120.313 120.570 0.009 0.000 2.910 113 I HA 0.777 4.945 4.170 -0.004 0.000 0.310 113 I C -0.617 175.502 176.117 0.003 0.000 1.043 113 I CA -1.232 60.074 61.300 0.009 0.000 1.053 113 I CB 2.153 40.156 38.000 0.005 0.000 1.242 113 I HN 0.369 nan 8.210 nan 0.000 0.452 114 K N 4.874 125.276 120.400 0.004 0.000 2.507 114 K HA 0.662 4.980 4.320 -0.004 0.000 0.252 114 K C -2.005 174.590 176.600 -0.007 0.000 0.943 114 K CA -0.652 55.633 56.287 -0.003 0.000 0.808 114 K CB 2.306 34.806 32.500 -0.001 0.000 1.142 114 K HN 0.850 nan 8.250 nan 0.000 0.426 115 I N 2.557 123.117 120.570 -0.017 0.000 2.607 115 I HA 0.349 4.517 4.170 -0.004 0.000 0.290 115 I C 0.366 176.463 176.117 -0.034 0.000 1.129 115 I CA 0.047 61.331 61.300 -0.026 0.000 1.042 115 I CB 1.826 39.806 38.000 -0.033 0.000 1.242 115 I HN 0.890 nan 8.210 nan 0.000 0.421 116 G N 4.705 113.483 108.800 -0.036 0.000 2.321 116 G HA2 -0.147 3.811 3.960 -0.004 0.000 0.287 116 G HA3 -0.147 3.811 3.960 -0.004 0.000 0.287 116 G C 1.039 175.924 174.900 -0.026 0.000 1.018 116 G CA 0.578 45.656 45.100 -0.037 0.000 0.855 116 G HN 2.088 nan 8.290 nan 0.000 0.507 117 G N -2.126 106.662 108.800 -0.019 0.000 2.184 117 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.264 117 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.264 117 G C 0.209 175.100 174.900 -0.014 0.000 0.975 117 G CA 1.133 46.224 45.100 -0.015 0.000 0.642 117 G HN 1.250 nan 8.290 nan 0.000 0.536 118 Q N -0.348 119.442 119.800 -0.018 0.000 2.312 118 Q HA 0.694 5.032 4.340 -0.004 0.000 0.263 118 Q C 0.161 176.153 176.000 -0.014 0.000 0.995 118 Q CA -0.808 54.985 55.803 -0.017 0.000 0.853 118 Q CB 1.966 30.691 28.738 -0.022 0.000 1.300 118 Q HN 0.335 nan 8.270 nan 0.000 0.448 119 L N 2.419 123.636 121.223 -0.010 0.000 2.326 119 L HA 0.461 4.799 4.340 -0.004 0.000 0.278 119 L C -0.072 176.793 176.870 -0.009 0.000 1.092 119 L CA -0.099 54.737 54.840 -0.007 0.000 0.810 119 L CB 0.474 42.531 42.059 -0.004 0.000 1.153 119 L HN 0.475 nan 8.230 nan 0.000 0.439 120 K N 1.814 122.209 120.400 -0.008 0.000 2.509 120 K HA 0.418 4.735 4.320 -0.004 0.000 0.266 120 K C -1.224 175.373 176.600 -0.005 0.000 0.987 120 K CA -0.897 55.384 56.287 -0.009 0.000 0.868 120 K CB 2.639 35.131 32.500 -0.014 0.000 1.421 120 K HN 0.451 nan 8.250 nan 0.000 0.444 121 E N 0.796 120.993 120.200 -0.005 0.000 2.216 121 E HA 0.591 4.939 4.350 -0.004 0.000 0.279 121 E C -1.529 175.069 176.600 -0.004 0.000 0.997 121 E CA -0.597 55.801 56.400 -0.002 0.000 0.817 121 E CB 1.398 31.097 29.700 -0.002 0.000 1.096 121 E HN 0.618 nan 8.360 nan 0.000 0.393 122 A N 3.706 126.525 122.820 -0.003 0.000 2.556 122 A HA 0.503 4.821 4.320 -0.004 0.000 0.294 122 A C -1.803 175.778 177.584 -0.005 0.000 1.091 122 A CA -0.779 51.255 52.037 -0.005 0.000 0.704 122 A CB 1.342 20.338 19.000 -0.005 0.000 1.300 122 A HN 0.553 nan 8.150 nan 0.000 0.406 123 L N 1.490 122.708 121.223 -0.009 0.000 2.275 123 L HA 0.545 4.883 4.340 -0.004 0.000 0.288 123 L C -0.695 176.167 176.870 -0.013 0.000 1.046 123 L CA -0.254 54.580 54.840 -0.011 0.000 0.805 123 L CB 0.645 42.696 42.059 -0.014 0.000 1.193 123 L HN 0.580 nan 8.230 nan 0.000 0.426 124 L N 5.082 126.296 121.223 -0.015 0.000 2.433 124 L HA 0.249 4.587 4.340 -0.004 0.000 0.275 124 L C -0.377 176.480 176.870 -0.022 0.000 1.128 124 L CA 0.076 54.905 54.840 -0.019 0.000 0.875 124 L CB 0.204 42.250 42.059 -0.022 0.000 1.171 124 L HN 0.598 nan 8.230 nan 0.000 0.463 125 D N 1.954 122.341 120.400 -0.021 0.000 2.420 125 D HA 0.095 4.732 4.640 -0.004 0.000 0.255 125 D C 1.161 177.448 176.300 -0.021 0.000 1.185 125 D CA -0.377 53.609 54.000 -0.023 0.000 0.904 125 D CB 1.363 42.150 40.800 -0.023 0.000 1.102 125 D HN 0.583 nan 8.370 nan 0.000 0.534 126 T N -0.427 114.114 114.554 -0.022 0.000 3.007 126 T HA 0.003 4.351 4.350 -0.004 0.000 0.270 126 T C 1.716 176.405 174.700 -0.018 0.000 1.107 126 T CA 0.781 62.870 62.100 -0.017 0.000 1.118 126 T CB 0.052 68.912 68.868 -0.014 0.000 0.889 126 T HN 0.284 nan 8.240 nan 0.000 0.506 127 G N 0.656 109.441 108.800 -0.024 0.000 2.920 127 G HA2 0.476 4.434 3.960 -0.004 0.000 0.208 127 G HA3 0.476 4.434 3.960 -0.004 0.000 0.208 127 G C 0.471 175.354 174.900 -0.027 0.000 1.159 127 G CA 0.036 45.120 45.100 -0.027 0.000 0.784 127 G HN 0.820 nan 8.290 nan 0.000 0.535 128 A N 0.505 123.311 122.820 -0.023 0.000 2.260 128 A HA 0.523 4.841 4.320 -0.004 0.000 0.314 128 A C 0.691 178.268 177.584 -0.012 0.000 1.257 128 A CA -0.483 51.541 52.037 -0.022 0.000 0.871 128 A CB 0.803 19.791 19.000 -0.020 0.000 1.166 128 A HN 0.050 nan 8.150 nan 0.000 0.522 129 D N 0.984 121.378 120.400 -0.009 0.000 2.144 129 D HA -0.041 4.596 4.640 -0.004 0.000 0.200 129 D C -0.079 176.225 176.300 0.005 0.000 0.978 129 D CA 1.574 55.574 54.000 0.000 0.000 0.833 129 D CB 0.230 41.033 40.800 0.006 0.000 0.961 129 D HN 0.678 nan 8.370 nan 0.000 0.470 130 D N -0.593 119.810 120.400 0.005 0.000 2.601 130 D HA 0.192 4.830 4.640 -0.004 0.000 0.230 130 D C -0.463 175.842 176.300 0.009 0.000 1.106 130 D CA -0.428 53.580 54.000 0.013 0.000 0.873 130 D CB 1.520 42.334 40.800 0.023 0.000 1.515 130 D HN -0.290 nan 8.370 nan 0.000 0.468 131 T N 0.596 115.159 114.554 0.015 0.000 2.794 131 T HA 0.340 4.688 4.350 -0.004 0.000 0.296 131 T C -0.223 174.486 174.700 0.017 0.000 0.949 131 T CA -0.266 61.841 62.100 0.012 0.000 1.101 131 T CB 0.786 69.663 68.868 0.016 0.000 0.905 131 T HN 0.186 nan 8.240 nan 0.000 0.516 132 V N 6.773 126.691 119.914 0.007 0.000 2.577 132 V HA 0.741 4.859 4.120 -0.004 0.000 0.303 132 V C -0.760 175.332 176.094 -0.003 0.000 1.042 132 V CA -0.970 61.333 62.300 0.006 0.000 0.872 132 V CB 1.062 32.885 31.823 0.000 0.000 0.998 132 V HN 0.838 nan 8.190 nan 0.000 0.423 133 I N 2.389 122.956 120.570 -0.005 0.000 2.740 133 I HA 0.712 4.880 4.170 -0.004 0.000 0.303 133 I C -0.020 176.083 176.117 -0.023 0.000 1.044 133 I CA -0.855 60.435 61.300 -0.016 0.000 1.064 133 I CB 2.143 40.130 38.000 -0.022 0.000 1.249 133 I HN 0.562 nan 8.210 nan 0.000 0.433 134 E N 1.931 122.115 120.200 -0.027 0.000 2.422 134 E HA -0.006 4.341 4.350 -0.004 0.000 0.260 134 E C -0.419 176.157 176.600 -0.041 0.000 1.108 134 E CA -0.174 56.208 56.400 -0.030 0.000 0.943 134 E CB 0.395 30.079 29.700 -0.026 0.000 0.961 134 E HN 0.579 nan 8.360 nan 0.000 0.443 135 E N 2.380 122.554 120.200 -0.043 0.000 2.765 135 E HA -0.065 4.283 4.350 -0.004 0.000 0.256 135 E C -0.703 175.862 176.600 -0.058 0.000 0.935 135 E CA 0.949 57.316 56.400 -0.054 0.000 0.954 135 E CB 0.021 29.692 29.700 -0.048 0.000 0.908 135 E HN 0.441 nan 8.360 nan 0.000 0.500 136 M N 1.087 120.640 119.600 -0.079 0.000 2.833 136 M HA 0.447 4.925 4.480 -0.004 0.000 0.270 136 M C -1.142 175.084 176.300 -0.123 0.000 1.209 136 M CA -0.883 54.364 55.300 -0.088 0.000 0.826 136 M CB 1.572 34.118 32.600 -0.090 0.000 1.657 136 M HN 0.106 nan 8.290 nan 0.000 0.492 137 S N 1.640 117.273 115.700 -0.112 0.000 2.499 137 S HA 0.781 5.248 4.470 -0.004 0.000 0.279 137 S C -0.688 173.791 174.600 -0.202 0.000 1.219 137 S CA -0.697 57.428 58.200 -0.125 0.000 1.062 137 S CB 0.520 63.683 63.200 -0.062 0.000 0.978 137 S HN 0.482 nan 8.310 nan 0.000 0.489 138 L N 4.098 125.119 121.223 -0.337 0.000 2.354 138 L HA 0.597 4.935 4.340 -0.004 0.000 0.264 138 L C -2.120 174.622 176.870 -0.212 0.000 1.008 138 L CA -2.252 52.335 54.840 -0.422 0.000 0.819 138 L CB 1.903 43.417 42.059 -0.907 0.000 1.339 138 L HN 0.411 nan 8.230 nan 0.000 0.420 139 P HA 0.407 nan 4.420 nan 0.000 0.276 139 P C 0.026 177.434 177.300 0.180 0.000 1.244 139 P CA 0.216 63.345 63.100 0.048 0.000 0.801 139 P CB 1.302 33.021 31.700 0.032 0.000 1.006 140 G N 1.183 110.098 108.800 0.192 0.000 2.660 140 G HA2 -0.159 3.799 3.960 -0.004 0.000 0.215 140 G HA3 -0.159 3.799 3.960 -0.004 0.000 0.215 140 G C -0.716 174.346 174.900 0.270 0.000 1.345 140 G CA -0.744 44.478 45.100 0.204 0.000 0.877 140 G HN 0.725 nan 8.290 nan 0.000 0.549 141 R N -0.097 120.504 120.500 0.169 0.000 2.500 141 R HA 0.555 4.893 4.340 -0.004 0.000 0.275 141 R C 0.378 176.699 176.300 0.034 0.000 1.051 141 R CA 0.002 56.147 56.100 0.074 0.000 1.088 141 R CB 0.910 31.189 30.300 -0.036 0.000 1.063 141 R HN 0.720 nan 8.270 nan 0.000 0.511 142 W N 1.134 122.263 121.300 -0.286 0.000 2.820 142 W HA 0.533 5.190 4.660 -0.005 0.000 0.350 142 W C -1.131 175.231 176.519 -0.261 0.000 1.116 142 W CA -1.130 55.908 57.345 -0.512 0.000 1.146 142 W CB 0.594 29.474 29.460 -0.966 0.000 1.433 142 W HN 0.498 nan 8.180 nan 0.000 0.561 143 K N 1.419 121.821 120.400 0.003 0.000 2.385 143 K HA 0.641 4.958 4.320 -0.004 0.000 0.248 143 K C -2.806 173.893 176.600 0.166 0.000 0.955 143 K CA -1.881 54.373 56.287 -0.054 0.000 0.816 143 K CB 2.422 34.892 32.500 -0.049 0.000 1.250 143 K HN 0.049 nan 8.250 nan 0.000 0.434 144 P HA 0.220 nan 4.420 nan 0.000 0.277 144 P C -1.361 176.016 177.300 0.128 0.000 1.240 144 P CA -0.413 62.808 63.100 0.203 0.000 0.798 144 P CB 1.184 32.951 31.700 0.113 0.000 0.979 145 K N 1.953 122.433 120.400 0.133 0.000 2.546 145 K HA 0.477 4.795 4.320 -0.004 0.000 0.264 145 K C -1.142 175.523 176.600 0.108 0.000 0.937 145 K CA -0.688 55.659 56.287 0.100 0.000 0.833 145 K CB 1.944 34.498 32.500 0.089 0.000 1.378 145 K HN 0.458 nan 8.250 nan 0.000 0.432 146 M N 5.242 124.914 119.600 0.120 0.000 2.294 146 M HA 0.485 4.963 4.480 -0.004 0.000 0.335 146 M C -0.328 176.126 176.300 0.257 0.000 1.079 146 M CA -0.949 54.461 55.300 0.184 0.000 0.982 146 M CB 1.355 34.047 32.600 0.154 0.000 1.651 146 M HN 0.502 nan 8.290 nan 0.000 0.437 147 I N -0.605 120.108 120.570 0.239 0.000 2.689 147 I HA 0.934 5.101 4.170 -0.004 0.000 0.299 147 I C -0.307 175.717 176.117 -0.156 0.000 1.059 147 I CA -0.861 60.502 61.300 0.106 0.000 1.055 147 I CB 2.157 40.170 38.000 0.021 0.000 1.243 147 I HN 0.672 nan 8.210 nan 0.000 0.425 148 G N 2.813 111.241 108.800 -0.620 0.000 2.417 148 G HA2 0.683 4.641 3.960 -0.004 0.000 0.320 148 G HA3 0.683 4.641 3.960 -0.004 0.000 0.320 148 G C -0.434 174.079 174.900 -0.645 0.000 1.204 148 G CA -0.495 43.714 45.100 -1.484 0.000 0.923 148 G HN 1.075 nan 8.290 nan 0.000 0.466 149 G N 0.638 109.160 108.800 -0.463 0.000 3.262 149 G HA2 0.544 4.502 3.960 -0.004 0.000 0.229 149 G HA3 0.544 4.502 3.960 -0.004 0.000 0.229 149 G C -0.514 174.273 174.900 -0.189 0.000 1.280 149 G CA -1.005 43.943 45.100 -0.254 0.000 0.951 149 G HN 0.654 nan 8.290 nan 0.000 0.589 150 I N 1.136 121.637 120.570 -0.116 0.000 2.533 150 I HA 0.351 4.518 4.170 -0.004 0.000 0.284 150 I C 1.403 177.482 176.117 -0.063 0.000 1.109 150 I CA 1.845 63.099 61.300 -0.076 0.000 1.412 150 I CB 1.040 39.008 38.000 -0.053 0.000 1.396 150 I HN 0.971 nan 8.210 nan 0.000 0.543 151 G N 3.900 112.673 108.800 -0.044 0.000 2.397 151 G HA2 -0.043 3.915 3.960 -0.004 0.000 0.211 151 G HA3 -0.043 3.915 3.960 -0.004 0.000 0.211 151 G C 0.455 175.345 174.900 -0.016 0.000 1.077 151 G CA -0.190 44.892 45.100 -0.029 0.000 0.649 151 G HN 1.478 nan 8.290 nan 0.000 0.511 152 G N -1.101 107.670 108.800 -0.050 0.000 2.316 152 G HA2 0.449 4.407 3.960 -0.004 0.000 0.349 152 G HA3 0.449 4.407 3.960 -0.004 0.000 0.349 152 G C -0.768 174.080 174.900 -0.087 0.000 1.274 152 G CA -0.136 44.972 45.100 0.012 0.000 1.018 152 G HN 1.061 nan 8.290 nan 0.000 0.486 153 F N 0.657 120.609 119.950 0.003 0.000 2.432 153 F HA 0.816 5.342 4.527 -0.001 0.000 0.329 153 F C 1.104 176.907 175.800 0.005 0.000 1.076 153 F CA -0.171 57.832 58.000 0.005 0.000 1.018 153 F CB 1.732 40.736 39.000 0.007 0.000 1.201 153 F HN 0.622 nan 8.300 nan 0.000 0.489 154 I N -1.139 119.534 120.570 0.172 0.000 2.934 154 I HA 0.555 4.722 4.170 -0.004 0.000 0.306 154 I C -1.389 174.798 176.117 0.117 0.000 1.110 154 I CA -1.199 60.165 61.300 0.107 0.000 1.019 154 I CB 2.309 40.335 38.000 0.043 0.000 1.227 154 I HN 0.389 nan 8.210 nan 0.000 0.434 155 K N 3.578 124.028 120.400 0.082 0.000 2.249 155 K HA 0.609 4.927 4.320 -0.004 0.000 0.280 155 K C -0.513 176.107 176.600 0.034 0.000 1.033 155 K CA -0.619 55.711 56.287 0.071 0.000 0.946 155 K CB 1.922 34.463 32.500 0.068 0.000 1.005 155 K HN 0.590 nan 8.250 nan 0.000 0.469 156 V N -0.479 119.457 119.914 0.035 0.000 3.141 156 V HA 0.554 4.672 4.120 -0.004 0.000 0.312 156 V C -0.812 175.256 176.094 -0.042 0.000 1.157 156 V CA -1.378 60.914 62.300 -0.014 0.000 1.041 156 V CB 1.923 33.754 31.823 0.014 0.000 1.071 156 V HN 0.677 nan 8.190 nan 0.000 0.441 157 R N 1.636 122.040 120.500 -0.162 0.000 2.255 157 R HA 0.465 4.803 4.340 -0.004 0.000 0.326 157 R C -0.640 175.627 176.300 -0.054 0.000 0.986 157 R CA -0.387 55.544 56.100 -0.282 0.000 0.847 157 R CB 1.665 31.451 30.300 -0.858 0.000 1.111 157 R HN 0.891 nan 8.270 nan 0.000 0.452 158 Q N 3.493 123.316 119.800 0.040 0.000 2.331 158 Q HA 0.197 4.535 4.340 -0.004 0.000 0.257 158 Q C -1.442 174.527 176.000 -0.052 0.000 0.957 158 Q CA -0.447 55.385 55.803 0.048 0.000 0.923 158 Q CB 0.700 29.483 28.738 0.074 0.000 1.212 158 Q HN 0.497 nan 8.270 nan 0.000 0.443 159 Y N 2.495 122.863 120.300 0.114 0.000 2.335 159 Y HA 0.316 4.864 4.550 -0.003 0.000 0.338 159 Y C -0.240 175.702 175.900 0.071 0.000 0.977 159 Y CA -0.809 57.355 58.100 0.106 0.000 1.114 159 Y CB 1.442 39.948 38.460 0.078 0.000 1.182 159 Y HN 0.586 nan 8.280 nan 0.000 0.463 160 D N 1.904 122.418 120.400 0.190 0.000 2.217 160 D HA 0.170 4.807 4.640 -0.004 0.000 0.248 160 D C -0.172 176.196 176.300 0.113 0.000 1.008 160 D CA -0.416 53.657 54.000 0.122 0.000 0.914 160 D CB 1.487 42.334 40.800 0.079 0.000 1.182 160 D HN 0.619 nan 8.370 nan 0.000 0.451 161 Q N 0.100 119.948 119.800 0.080 0.000 2.478 161 Q HA -0.160 4.177 4.340 -0.004 0.000 0.286 161 Q C -0.925 175.111 176.000 0.060 0.000 1.299 161 Q CA 0.243 56.083 55.803 0.061 0.000 0.826 161 Q CB -0.590 28.180 28.738 0.054 0.000 1.199 161 Q HN 0.358 nan 8.270 nan 0.000 0.451 162 I N 1.435 122.042 120.570 0.061 0.000 2.365 162 I HA 0.272 4.440 4.170 -0.004 0.000 0.291 162 I C 0.920 177.052 176.117 0.025 0.000 1.004 162 I CA -0.393 60.931 61.300 0.039 0.000 1.311 162 I CB 1.028 39.049 38.000 0.034 0.000 1.401 162 I HN 0.202 nan 8.210 nan 0.000 0.491 163 I N 7.177 127.756 120.570 0.014 0.000 2.416 163 I HA 0.315 4.482 4.170 -0.004 0.000 0.288 163 I C 0.071 176.192 176.117 0.005 0.000 1.051 163 I CA 0.084 61.391 61.300 0.012 0.000 1.375 163 I CB 0.874 38.880 38.000 0.009 0.000 1.407 163 I HN 0.440 nan 8.210 nan 0.000 0.516 164 I N 6.131 126.708 120.570 0.011 0.000 2.644 164 I HA 0.328 4.496 4.170 -0.004 0.000 0.291 164 I C -0.984 175.145 176.117 0.020 0.000 1.180 164 I CA -0.384 60.922 61.300 0.010 0.000 1.040 164 I CB 2.002 40.007 38.000 0.008 0.000 1.255 164 I HN 0.593 nan 8.210 nan 0.000 0.422 165 E N 7.115 127.327 120.200 0.019 0.000 2.216 165 E HA 0.570 4.918 4.350 -0.004 0.000 0.279 165 E C -1.349 175.275 176.600 0.040 0.000 0.997 165 E CA -0.727 55.692 56.400 0.032 0.000 0.817 165 E CB 1.678 31.391 29.700 0.022 0.000 1.096 165 E HN 0.505 nan 8.360 nan 0.000 0.393 166 I N 3.134 123.744 120.570 0.066 0.000 2.439 166 I HA 0.284 4.452 4.170 -0.004 0.000 0.283 166 I C 0.165 176.342 176.117 0.100 0.000 1.023 166 I CA -0.399 60.936 61.300 0.058 0.000 1.100 166 I CB 1.782 39.803 38.000 0.035 0.000 1.238 166 I HN 0.750 nan 8.210 nan 0.000 0.445 167 A N 4.719 127.587 122.820 0.080 0.000 2.783 167 A HA -0.086 4.232 4.320 -0.004 0.000 0.292 167 A C 1.487 179.179 177.584 0.180 0.000 1.495 167 A CA 1.097 53.198 52.037 0.106 0.000 0.787 167 A CB -1.842 17.210 19.000 0.086 0.000 1.017 167 A HN 1.915 nan 8.150 nan 0.000 0.516 168 G N -2.738 106.129 108.800 0.110 0.000 2.176 168 G HA2 -0.213 3.745 3.960 -0.004 0.000 0.253 168 G HA3 -0.213 3.745 3.960 -0.004 0.000 0.253 168 G C -0.121 174.751 174.900 -0.046 0.000 0.979 168 G CA 0.957 46.075 45.100 0.031 0.000 0.641 168 G HN 1.720 nan 8.290 nan 0.000 0.530 169 H N -0.124 118.948 119.070 0.003 0.000 2.459 169 H HA 0.629 5.182 4.556 -0.004 0.000 0.332 169 H C 0.275 175.604 175.328 0.003 0.000 1.094 169 H CA -0.376 55.674 56.048 0.003 0.000 1.224 169 H CB 1.589 31.354 29.762 0.004 0.000 1.449 169 H HN 0.250 nan 8.280 nan 0.000 0.484 170 K N 2.021 122.472 120.400 0.085 0.000 2.276 170 K HA 0.640 4.958 4.320 -0.004 0.000 0.283 170 K C -1.002 175.635 176.600 0.061 0.000 1.044 170 K CA -0.350 55.970 56.287 0.054 0.000 0.944 170 K CB 0.524 33.039 32.500 0.024 0.000 1.012 170 K HN 0.706 nan 8.250 nan 0.000 0.472 171 A N 4.665 127.513 122.820 0.046 0.000 2.469 171 A HA 0.787 5.105 4.320 -0.004 0.000 0.299 171 A C -1.214 176.388 177.584 0.030 0.000 1.098 171 A CA -0.903 51.157 52.037 0.039 0.000 0.737 171 A CB 0.931 19.952 19.000 0.036 0.000 1.312 171 A HN 0.687 nan 8.150 nan 0.000 0.414 172 I N 1.220 121.807 120.570 0.029 0.000 2.529 172 I HA 0.624 4.791 4.170 -0.004 0.000 0.284 172 I C 0.336 176.472 176.117 0.032 0.000 1.088 172 I CA -0.136 61.181 61.300 0.028 0.000 1.062 172 I CB 1.906 39.922 38.000 0.026 0.000 1.218 172 I HN 0.985 nan 8.210 nan 0.000 0.442 173 G N 3.226 112.049 108.800 0.037 0.000 2.494 173 G HA2 0.346 4.303 3.960 -0.004 0.000 0.308 173 G HA3 0.346 4.303 3.960 -0.004 0.000 0.308 173 G C -1.247 173.685 174.900 0.055 0.000 1.263 173 G CA -0.448 44.677 45.100 0.042 0.000 0.840 173 G HN 0.258 nan 8.290 nan 0.000 0.479 174 T N 0.476 115.064 114.554 0.057 0.000 2.851 174 T HA 0.499 4.847 4.350 -0.004 0.000 0.298 174 T C -0.230 174.516 174.700 0.076 0.000 0.977 174 T CA 0.084 62.229 62.100 0.076 0.000 1.126 174 T CB 1.204 70.112 68.868 0.066 0.000 0.916 174 T HN 0.525 nan 8.240 nan 0.000 0.529 175 V N 5.458 125.438 119.914 0.110 0.000 2.444 175 V HA 0.399 4.517 4.120 -0.004 0.000 0.294 175 V C -0.107 176.075 176.094 0.147 0.000 1.022 175 V CA -0.889 61.469 62.300 0.097 0.000 0.850 175 V CB 1.504 33.364 31.823 0.061 0.000 0.992 175 V HN 0.722 nan 8.190 nan 0.000 0.426 176 L N 5.172 126.455 121.223 0.100 0.000 2.312 176 L HA 0.645 4.983 4.340 -0.004 0.000 0.281 176 L C -0.506 176.408 176.870 0.073 0.000 1.070 176 L CA -0.681 54.217 54.840 0.096 0.000 0.805 176 L CB 1.588 43.681 42.059 0.057 0.000 1.174 176 L HN 0.330 nan 8.230 nan 0.000 0.434 177 V N 2.056 122.016 119.914 0.077 0.000 2.448 177 V HA 0.927 5.045 4.120 -0.004 0.000 0.295 177 V C 0.373 176.449 176.094 -0.031 0.000 1.025 177 V CA -0.229 62.084 62.300 0.021 0.000 0.859 177 V CB 1.270 33.116 31.823 0.038 0.000 0.988 177 V HN 1.019 nan 8.190 nan 0.000 0.431 178 G N 5.047 113.827 108.800 -0.034 0.000 2.340 178 G HA2 0.455 4.413 3.960 -0.004 0.000 0.299 178 G HA3 0.455 4.413 3.960 -0.004 0.000 0.299 178 G C -3.159 171.724 174.900 -0.029 0.000 1.291 178 G CA -0.525 44.550 45.100 -0.041 0.000 0.841 178 G HN 0.395 nan 8.290 nan 0.000 0.500 179 P HA 0.194 nan 4.420 nan 0.000 0.220 179 P C 0.210 177.500 177.300 -0.017 0.000 1.806 179 P CA 0.230 63.318 63.100 -0.019 0.000 0.976 179 P CB -0.040 31.652 31.700 -0.014 0.000 1.952 180 T N 1.642 116.185 114.554 -0.019 0.000 2.907 180 T HA 0.248 4.596 4.350 -0.004 0.000 0.298 180 T C -1.413 173.276 174.700 -0.019 0.000 1.017 180 T CA -1.618 60.471 62.100 -0.020 0.000 1.118 180 T CB 0.588 69.445 68.868 -0.019 0.000 0.948 180 T HN 0.003 nan 8.240 nan 0.000 0.531 181 P HA 0.150 nan 4.420 nan 0.000 0.223 181 P C -0.213 177.078 177.300 -0.016 0.000 1.151 181 P CA 0.273 63.363 63.100 -0.017 0.000 0.787 181 P CB 0.290 31.980 31.700 -0.017 0.000 0.788 182 V N -0.779 119.126 119.914 -0.017 0.000 3.087 182 V HA 0.320 4.438 4.120 -0.004 0.000 0.306 182 V C -1.371 174.714 176.094 -0.015 0.000 1.187 182 V CA -1.150 61.141 62.300 -0.015 0.000 0.999 182 V CB 2.268 34.082 31.823 -0.014 0.000 1.049 182 V HN -0.242 nan 8.190 nan 0.000 0.431 183 N N 4.198 122.890 118.700 -0.014 0.000 2.468 183 N HA 0.405 5.143 4.740 -0.004 0.000 0.265 183 N C -0.744 174.758 175.510 -0.012 0.000 1.199 183 N CA 0.405 53.447 53.050 -0.014 0.000 0.928 183 N CB 0.876 39.355 38.487 -0.013 0.000 1.059 183 N HN 0.545 nan 8.380 nan 0.000 0.467 184 I N 2.967 123.530 120.570 -0.012 0.000 2.436 184 I HA 0.277 4.445 4.170 -0.004 0.000 0.289 184 I C -0.295 175.816 176.117 -0.009 0.000 1.010 184 I CA -0.769 60.524 61.300 -0.012 0.000 1.098 184 I CB 1.777 39.767 38.000 -0.016 0.000 1.266 184 I HN 0.172 nan 8.210 nan 0.000 0.434 185 I N 5.586 126.151 120.570 -0.009 0.000 2.297 185 I HA 0.352 4.519 4.170 -0.004 0.000 0.291 185 I C 0.841 176.953 176.117 -0.009 0.000 1.033 185 I CA 0.047 61.343 61.300 -0.007 0.000 1.253 185 I CB 0.374 38.369 38.000 -0.008 0.000 1.396 185 I HN 0.601 nan 8.210 nan 0.000 0.476 186 G N 5.759 114.556 108.800 -0.005 0.000 2.557 186 G HA2 0.390 4.348 3.960 -0.004 0.000 0.302 186 G HA3 0.390 4.348 3.960 -0.004 0.000 0.302 186 G C 0.863 175.760 174.900 -0.004 0.000 1.311 186 G CA -0.539 44.557 45.100 -0.006 0.000 1.030 186 G HN 0.559 nan 8.290 nan 0.000 0.509 187 R N -0.472 120.026 120.500 -0.003 0.000 2.152 187 R HA -0.137 4.201 4.340 -0.004 0.000 0.232 187 R C 2.361 178.662 176.300 0.002 0.000 1.117 187 R CA 1.598 57.697 56.100 -0.003 0.000 0.981 187 R CB -0.342 29.957 30.300 -0.001 0.000 0.870 187 R HN 0.798 nan 8.270 nan 0.000 0.451 188 N N 0.556 119.260 118.700 0.007 0.000 2.205 188 N HA -0.178 4.560 4.740 -0.004 0.000 0.186 188 N C 1.498 177.015 175.510 0.011 0.000 1.015 188 N CA 1.195 54.252 53.050 0.012 0.000 0.862 188 N CB -0.156 38.342 38.487 0.019 0.000 0.986 188 N HN 0.200 nan 8.380 nan 0.000 0.429 189 L N -0.490 120.738 121.223 0.008 0.000 2.515 189 L HA 0.219 4.557 4.340 -0.004 0.000 0.223 189 L C 2.026 178.893 176.870 -0.005 0.000 1.079 189 L CA -0.036 54.808 54.840 0.007 0.000 0.857 189 L CB -0.143 41.922 42.059 0.010 0.000 1.050 189 L HN 0.164 nan 8.230 nan 0.000 0.476 190 L N 0.312 121.528 121.223 -0.011 0.000 2.079 190 L HA -0.190 4.147 4.340 -0.004 0.000 0.210 190 L C 2.841 179.696 176.870 -0.025 0.000 1.081 190 L CA 1.987 56.812 54.840 -0.025 0.000 0.752 190 L CB -1.001 41.044 42.059 -0.023 0.000 0.896 190 L HN 0.445 nan 8.230 nan 0.000 0.433 191 T N -3.413 111.134 114.554 -0.012 0.000 2.788 191 T HA -0.229 4.119 4.350 -0.004 0.000 0.268 191 T C 1.770 176.467 174.700 -0.005 0.000 1.044 191 T CA 1.001 63.096 62.100 -0.008 0.000 1.139 191 T CB -0.304 68.563 68.868 -0.001 0.000 0.867 191 T HN 0.378 nan 8.240 nan 0.000 0.454 192 Q N 0.933 120.734 119.800 0.001 0.000 2.167 192 Q HA 0.059 4.396 4.340 -0.004 0.000 0.202 192 Q C 2.360 178.369 176.000 0.015 0.000 0.970 192 Q CA 1.413 57.223 55.803 0.013 0.000 0.855 192 Q CB -0.426 28.324 28.738 0.020 0.000 0.911 192 Q HN 0.859 nan 8.270 nan 0.000 0.438 193 I N -4.169 116.392 120.570 -0.015 0.000 3.793 193 I HA 0.345 4.513 4.170 -0.004 0.000 0.315 193 I C 0.820 176.876 176.117 -0.101 0.000 1.275 193 I CA 0.580 61.846 61.300 -0.057 0.000 1.214 193 I CB 0.104 38.016 38.000 -0.146 0.000 1.018 193 I HN 0.145 nan 8.210 nan 0.000 0.439 194 G N 1.671 110.441 108.800 -0.050 0.000 2.137 194 G HA2 -0.188 3.769 3.960 -0.004 0.000 0.237 194 G HA3 -0.188 3.769 3.960 -0.004 0.000 0.237 194 G C 0.306 175.173 174.900 -0.055 0.000 1.002 194 G CA -0.024 45.053 45.100 -0.038 0.000 0.702 194 G HN 0.928 nan 8.290 nan 0.000 0.515 195 A N 0.197 122.978 122.820 -0.065 0.000 2.401 195 A HA 0.845 5.162 4.320 -0.004 0.000 0.259 195 A C 0.761 178.325 177.584 -0.033 0.000 1.103 195 A CA 1.027 53.028 52.037 -0.059 0.000 0.789 195 A CB 0.578 19.540 19.000 -0.064 0.000 1.035 195 A HN 1.840 nan 8.150 nan 0.000 0.491 196 T N 0.058 114.596 114.554 -0.027 0.000 2.906 196 T HA 0.676 5.024 4.350 -0.004 0.000 0.295 196 T C -0.528 174.170 174.700 -0.003 0.000 1.075 196 T CA -0.712 61.379 62.100 -0.015 0.000 1.005 196 T CB 0.891 69.748 68.868 -0.019 0.000 1.136 196 T HN 0.430 nan 8.240 nan 0.000 0.498 197 L N 2.172 123.404 121.223 0.014 0.000 2.307 197 L HA 0.557 4.894 4.340 -0.004 0.000 0.282 197 L C 0.105 177.008 176.870 0.056 0.000 1.051 197 L CA -0.805 54.065 54.840 0.052 0.000 0.804 197 L CB 1.060 43.178 42.059 0.098 0.000 1.197 197 L HN 0.696 nan 8.230 nan 0.000 0.431 198 N N 3.568 122.320 118.700 0.087 0.000 2.260 198 N HA 0.653 5.391 4.740 -0.004 0.000 0.293 198 N C -1.279 174.326 175.510 0.159 0.000 1.058 198 N CA -0.322 52.745 53.050 0.029 0.000 0.824 198 N CB 2.867 41.355 38.487 0.003 0.000 1.551 198 N HN 0.390 nan 8.380 nan 0.000 0.475 199 F N 0.000 119.938 119.950 -0.020 0.000 2.286 199 F HA 0.000 4.524 4.527 -0.004 0.000 0.279 199 F CA 0.000 57.989 58.000 -0.019 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