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 3f7v_1_C DATA FIRST_RESID 29 DATA SEQUENCE AGAATVLLVI VLLAGSYLAV LAERGAPGAQ LITYPRALWW SVETATTVGY DATA SEQUENCE GDLYPVTLWG RCVAVVVMVA GITSFGLVTA ALATWFVGQE 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 29 A HA 0.000 nan 4.320 nan 0.000 0.244 29 A C 0.000 177.580 177.584 -0.007 0.000 1.274 29 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 29 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 30 G N 0.536 109.332 108.800 -0.007 0.000 3.079 30 G HA2 0.300 4.260 3.960 -0.000 0.000 0.205 30 G HA3 0.300 4.260 3.960 -0.000 0.000 0.205 30 G C 0.919 175.807 174.900 -0.019 0.000 1.203 30 G CA 1.297 46.385 45.100 -0.020 0.000 0.929 30 G HN 1.231 nan 8.290 nan 0.000 0.498 31 A N -0.320 122.494 122.820 -0.011 0.000 2.220 31 A HA 0.638 4.958 4.320 -0.000 0.000 0.211 31 A C 2.441 180.023 177.584 -0.005 0.000 1.176 31 A CA 1.125 53.157 52.037 -0.007 0.000 0.834 31 A CB 0.019 19.018 19.000 -0.003 0.000 0.868 31 A HN 0.500 nan 8.150 nan 0.000 0.488 32 A N -0.290 122.526 122.820 -0.007 0.000 2.015 32 A HA -0.047 4.273 4.320 -0.000 0.000 0.219 32 A C 1.947 179.534 177.584 0.005 0.000 1.163 32 A CA 1.935 53.971 52.037 -0.002 0.000 0.646 32 A CB -1.159 17.836 19.000 -0.008 0.000 0.806 32 A HN 0.339 nan 8.150 nan 0.000 0.448 33 T N -0.551 114.001 114.554 -0.003 0.000 3.093 33 T HA -0.025 4.325 4.350 -0.000 0.000 0.270 33 T C 1.344 176.048 174.700 0.008 0.000 1.170 33 T CA 1.356 63.458 62.100 0.003 0.000 1.072 33 T CB -0.231 68.626 68.868 -0.018 0.000 0.863 33 T HN 0.234 nan 8.240 nan 0.000 0.562 34 V N -0.147 119.771 119.914 0.006 0.000 2.996 34 V HA 0.206 4.326 4.120 -0.000 0.000 0.235 34 V C 2.121 178.221 176.094 0.011 0.000 1.205 34 V CA -0.047 62.257 62.300 0.007 0.000 1.225 34 V CB -0.207 31.618 31.823 0.003 0.000 0.995 34 V HN 0.306 nan 8.190 nan 0.000 0.484 35 L N 0.071 121.300 121.223 0.010 0.000 2.089 35 L HA -0.232 4.108 4.340 -0.000 0.000 0.213 35 L C 2.296 179.175 176.870 0.015 0.000 1.079 35 L CA 2.034 56.881 54.840 0.012 0.000 0.758 35 L CB -0.245 41.820 42.059 0.010 0.000 0.891 35 L HN 0.357 nan 8.230 nan 0.000 0.433 36 L N -0.896 120.340 121.223 0.022 0.000 1.948 36 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 36 L C 2.548 179.426 176.870 0.013 0.000 1.074 36 L CA 1.639 56.494 54.840 0.025 0.000 0.753 36 L CB -0.347 41.745 42.059 0.055 0.000 0.888 36 L HN 0.075 nan 8.230 nan 0.000 0.432 37 V N 0.575 120.498 119.914 0.016 0.000 2.439 37 V HA -0.353 3.767 4.120 -0.000 0.000 0.253 37 V C 2.299 178.401 176.094 0.014 0.000 1.074 37 V CA 2.001 64.309 62.300 0.014 0.000 1.076 37 V CB -0.661 31.170 31.823 0.014 0.000 0.664 37 V HN 0.394 nan 8.190 nan 0.000 0.461 38 I N -0.508 120.070 120.570 0.013 0.000 2.133 38 I HA -0.185 3.985 4.170 -0.000 0.000 0.238 38 I C 2.414 178.542 176.117 0.019 0.000 1.074 38 I CA 1.320 62.629 61.300 0.015 0.000 1.342 38 I CB -0.697 37.311 38.000 0.014 0.000 1.053 38 I HN 0.123 nan 8.210 nan 0.000 0.404 39 V N 1.553 121.476 119.914 0.015 0.000 2.220 39 V HA -0.327 3.793 4.120 -0.000 0.000 0.250 39 V C 2.518 178.620 176.094 0.012 0.000 1.056 39 V CA 2.127 64.434 62.300 0.012 0.000 1.016 39 V CB -0.798 31.023 31.823 -0.003 0.000 0.639 39 V HN 0.362 nan 8.190 nan 0.000 0.446 40 L N -0.843 120.377 121.223 -0.005 0.000 2.010 40 L HA -0.298 4.042 4.340 -0.000 0.000 0.219 40 L C 2.498 179.394 176.870 0.044 0.000 1.077 40 L CA 1.929 56.765 54.840 -0.006 0.000 0.773 40 L CB -0.762 41.289 42.059 -0.013 0.000 0.892 40 L HN 0.327 nan 8.230 nan 0.000 0.436 41 L N -0.715 120.535 121.223 0.044 0.000 2.046 41 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 41 L C 2.885 179.797 176.870 0.071 0.000 1.077 41 L CA 1.162 56.036 54.840 0.056 0.000 0.747 41 L CB -0.659 41.418 42.059 0.030 0.000 0.896 41 L HN 0.268 nan 8.230 nan 0.000 0.432 42 A N 0.219 123.076 122.820 0.062 0.000 1.902 42 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 42 A C 2.393 180.050 177.584 0.121 0.000 1.181 42 A CA 1.687 53.769 52.037 0.075 0.000 0.623 42 A CB -1.256 17.780 19.000 0.060 0.000 0.818 42 A HN 0.447 nan 8.150 nan 0.000 0.443 43 G N -0.536 108.343 108.800 0.131 0.000 2.440 43 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.218 43 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.218 43 G C 1.824 176.914 174.900 0.316 0.000 1.154 43 G CA 1.378 46.608 45.100 0.216 0.000 0.767 43 G HN 0.483 nan 8.290 nan 0.000 0.552 44 S N -0.174 115.685 115.700 0.264 0.000 2.378 44 S HA -0.175 4.295 4.470 -0.000 0.000 0.221 44 S C 2.353 177.132 174.600 0.298 0.000 1.037 44 S CA 2.045 60.426 58.200 0.301 0.000 1.069 44 S CB -1.220 62.132 63.200 0.253 0.000 1.006 44 S HN 0.706 nan 8.310 nan 0.000 0.423 45 Y N 1.557 122.010 120.300 0.254 0.000 2.030 45 Y HA -0.205 4.345 4.550 -0.000 0.000 0.272 45 Y C 2.546 178.582 175.900 0.225 0.000 1.185 45 Y CA 2.334 60.591 58.100 0.260 0.000 1.120 45 Y CB -1.431 37.081 38.460 0.086 0.000 0.955 45 Y HN 0.253 nan 8.280 nan 0.000 0.495 46 L N 0.205 121.529 121.223 0.167 0.000 2.042 46 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 46 L C 3.141 180.086 176.870 0.125 0.000 1.076 46 L CA 1.325 56.248 54.840 0.139 0.000 0.749 46 L CB -0.829 41.320 42.059 0.151 0.000 0.893 46 L HN 0.610 nan 8.230 nan 0.000 0.432 47 A N -0.189 122.718 122.820 0.145 0.000 1.892 47 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 47 A C 2.338 179.893 177.584 -0.049 0.000 1.188 47 A CA 2.244 54.292 52.037 0.018 0.000 0.631 47 A CB -0.963 18.012 19.000 -0.042 0.000 0.822 47 A HN 0.200 nan 8.150 nan 0.000 0.447 48 V N -0.074 119.834 119.914 -0.011 0.000 2.261 48 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 48 V C 3.130 179.196 176.094 -0.047 0.000 1.047 48 V CA 2.168 64.414 62.300 -0.090 0.000 1.015 48 V CB -1.485 30.209 31.823 -0.216 0.000 0.642 48 V HN 0.677 nan 8.190 nan 0.000 0.446 49 L N -0.024 121.219 121.223 0.032 0.000 2.051 49 L HA -0.144 4.196 4.340 -0.000 0.000 0.214 49 L C 2.685 179.537 176.870 -0.029 0.000 1.076 49 L CA 3.238 58.086 54.840 0.013 0.000 0.758 49 L CB -1.965 40.113 42.059 0.033 0.000 0.890 49 L HN 0.448 nan 8.230 nan 0.000 0.433 50 A N -1.419 121.396 122.820 -0.008 0.000 1.855 50 A HA -0.161 4.159 4.320 -0.000 0.000 0.215 50 A C 2.277 179.855 177.584 -0.011 0.000 1.191 50 A CA 1.337 53.379 52.037 0.007 0.000 0.613 50 A CB -0.563 18.493 19.000 0.093 0.000 0.829 50 A HN 0.674 nan 8.150 nan 0.000 0.442 51 E N 0.450 120.620 120.200 -0.049 0.000 2.047 51 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 51 E C 0.730 177.286 176.600 -0.072 0.000 0.987 51 E CA 0.309 56.664 56.400 -0.076 0.000 0.799 51 E CB -0.378 29.236 29.700 -0.144 0.000 0.752 51 E HN 0.490 nan 8.360 nan 0.000 0.449 52 R N -0.276 120.174 120.500 -0.083 0.000 2.678 52 R HA 0.056 4.396 4.340 -0.000 0.000 0.264 52 R C 1.200 177.467 176.300 -0.055 0.000 0.995 52 R CA 1.024 57.078 56.100 -0.077 0.000 1.098 52 R CB 0.041 30.292 30.300 -0.081 0.000 0.949 52 R HN 0.434 nan 8.270 nan 0.000 0.422 53 G N 0.075 108.847 108.800 -0.048 0.000 2.234 53 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.235 53 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.235 53 G C -0.020 174.865 174.900 -0.026 0.000 0.997 53 G CA -0.039 45.040 45.100 -0.035 0.000 0.623 53 G HN 0.867 nan 8.290 nan 0.000 0.514 54 A N 1.302 124.105 122.820 -0.028 0.000 2.252 54 A HA 0.722 5.042 4.320 -0.000 0.000 0.309 54 A C -2.134 175.433 177.584 -0.027 0.000 1.285 54 A CA -1.191 50.835 52.037 -0.019 0.000 0.900 54 A CB 0.526 19.517 19.000 -0.014 0.000 1.157 54 A HN 0.114 nan 8.150 nan 0.000 0.536 55 P HA 0.311 nan 4.420 nan 0.000 0.264 55 P C 0.970 178.256 177.300 -0.024 0.000 1.229 55 P CA 1.646 64.733 63.100 -0.022 0.000 0.780 55 P CB 0.576 32.268 31.700 -0.013 0.000 0.808 56 G N 2.668 111.446 108.800 -0.037 0.000 2.184 56 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.206 56 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.206 56 G C 0.346 175.205 174.900 -0.070 0.000 0.995 56 G CA -0.199 44.874 45.100 -0.043 0.000 0.651 56 G HN 0.796 nan 8.290 nan 0.000 0.511 57 A N 0.481 123.254 122.820 -0.078 0.000 2.451 57 A HA 0.599 4.919 4.320 -0.000 0.000 0.266 57 A C 1.236 178.734 177.584 -0.144 0.000 1.119 57 A CA 0.741 52.709 52.037 -0.115 0.000 0.786 57 A CB 0.276 19.214 19.000 -0.104 0.000 1.061 57 A HN 0.416 nan 8.150 nan 0.000 0.503 58 Q N 1.986 121.668 119.800 -0.198 0.000 2.408 58 Q HA 0.131 4.471 4.340 -0.000 0.000 0.205 58 Q C -0.065 175.823 176.000 -0.187 0.000 0.919 58 Q CA 0.425 56.116 55.803 -0.187 0.000 0.932 58 Q CB 0.180 28.784 28.738 -0.224 0.000 1.058 58 Q HN 0.761 nan 8.270 nan 0.000 0.517 59 L N 2.701 123.781 121.223 -0.238 0.000 2.466 59 L HA 0.254 4.594 4.340 -0.000 0.000 0.248 59 L C 0.818 177.561 176.870 -0.212 0.000 1.240 59 L CA 0.013 54.699 54.840 -0.258 0.000 1.180 59 L CB 0.023 41.821 42.059 -0.436 0.000 1.413 59 L HN 0.207 nan 8.230 nan 0.000 0.406 60 I N -1.799 118.662 120.570 -0.181 0.000 3.966 60 I HA 0.251 4.421 4.170 -0.000 0.000 0.324 60 I C 0.197 176.154 176.117 -0.266 0.000 1.517 60 I CA -0.227 60.951 61.300 -0.203 0.000 1.117 60 I CB 0.809 38.715 38.000 -0.156 0.000 1.190 60 I HN 0.264 nan 8.210 nan 0.000 0.466 61 T N -3.689 110.714 114.554 -0.252 0.000 2.900 61 T HA 0.468 4.818 4.350 -0.000 0.000 0.295 61 T C 0.324 174.869 174.700 -0.257 0.000 1.044 61 T CA -0.474 61.453 62.100 -0.288 0.000 0.995 61 T CB 1.604 70.397 68.868 -0.125 0.000 1.072 61 T HN 0.170 nan 8.240 nan 0.000 0.473 62 Y N 1.068 121.386 120.300 0.029 0.000 2.274 62 Y HA 0.054 4.604 4.550 -0.000 0.000 0.290 62 Y C -0.808 175.136 175.900 0.074 0.000 1.145 62 Y CA 0.925 59.055 58.100 0.050 0.000 1.203 62 Y CB -1.681 36.802 38.460 0.039 0.000 0.984 62 Y HN 0.527 nan 8.280 nan 0.000 0.533 63 P HA -0.134 nan 4.420 nan 0.000 0.212 63 P C 1.180 178.585 177.300 0.174 0.000 1.180 63 P CA 1.762 64.949 63.100 0.146 0.000 0.906 63 P CB -0.003 31.748 31.700 0.086 0.000 0.782 64 R N -0.296 120.289 120.500 0.142 0.000 2.119 64 R HA -0.185 4.155 4.340 -0.000 0.000 0.246 64 R C 2.284 178.759 176.300 0.293 0.000 1.146 64 R CA 1.734 57.962 56.100 0.214 0.000 0.962 64 R CB -1.295 29.079 30.300 0.123 0.000 0.863 64 R HN 0.150 nan 8.270 nan 0.000 0.442 65 A N 1.267 124.217 122.820 0.217 0.000 1.917 65 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 65 A C 2.147 179.962 177.584 0.384 0.000 1.182 65 A CA 1.332 53.542 52.037 0.289 0.000 0.633 65 A CB -0.628 18.506 19.000 0.224 0.000 0.819 65 A HN 0.321 nan 8.150 nan 0.000 0.448 66 L N -1.432 119.971 121.223 0.300 0.000 1.994 66 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 66 L C 2.560 179.593 176.870 0.271 0.000 1.071 66 L CA 1.948 56.936 54.840 0.246 0.000 0.745 66 L CB -0.447 41.732 42.059 0.199 0.000 0.892 66 L HN 0.839 nan 8.230 nan 0.000 0.431 67 W N -0.167 121.194 121.300 0.101 0.000 2.325 67 W HA -0.327 4.333 4.660 -0.000 0.000 0.299 67 W C 2.291 178.859 176.519 0.082 0.000 1.215 67 W CA 1.457 58.846 57.345 0.073 0.000 1.244 67 W CB -0.576 28.942 29.460 0.096 0.000 1.140 67 W HN 0.463 nan 8.180 nan 0.000 0.523 68 W N 2.076 123.395 121.300 0.031 0.000 2.335 68 W HA -0.217 4.443 4.660 -0.000 0.000 0.311 68 W C 2.602 179.032 176.519 -0.148 0.000 1.213 68 W CA 2.980 60.258 57.345 -0.112 0.000 1.274 68 W CB -0.856 28.600 29.460 -0.008 0.000 1.148 68 W HN -0.273 nan 8.180 nan 0.000 0.498 69 S N 0.640 116.170 115.700 -0.284 0.000 2.404 69 S HA -0.269 4.201 4.470 -0.000 0.000 0.216 69 S C 1.901 176.212 174.600 -0.481 0.000 1.039 69 S CA 2.150 60.056 58.200 -0.490 0.000 1.062 69 S CB -1.282 61.822 63.200 -0.159 0.000 1.046 69 S HN 0.132 nan 8.310 nan 0.000 0.415 70 V N 1.910 121.643 119.914 -0.302 0.000 2.257 70 V HA -0.358 3.762 4.120 -0.000 0.000 0.257 70 V C 2.469 178.229 176.094 -0.556 0.000 1.077 70 V CA 2.440 64.529 62.300 -0.351 0.000 1.063 70 V CB -0.830 30.888 31.823 -0.174 0.000 0.664 70 V HN 0.500 nan 8.190 nan 0.000 0.450 71 E N -0.798 118.983 120.200 -0.699 0.000 2.065 71 E HA -0.258 4.092 4.350 -0.000 0.000 0.201 71 E C 2.254 178.466 176.600 -0.647 0.000 1.016 71 E CA 2.203 58.110 56.400 -0.821 0.000 0.818 71 E CB -0.232 28.953 29.700 -0.859 0.000 0.749 71 E HN 0.722 nan 8.360 nan 0.000 0.453 72 T N 0.283 114.429 114.554 -0.680 0.000 2.668 72 T HA -0.146 4.204 4.350 -0.000 0.000 0.262 72 T C 1.893 176.326 174.700 -0.445 0.000 1.045 72 T CA 1.299 63.046 62.100 -0.589 0.000 1.152 72 T CB -0.431 67.927 68.868 -0.851 0.000 0.864 72 T HN 0.319 nan 8.240 nan 0.000 0.419 73 A N 1.893 124.441 122.820 -0.454 0.000 1.917 73 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 73 A C 2.585 179.940 177.584 -0.382 0.000 1.182 73 A CA 2.616 54.446 52.037 -0.345 0.000 0.633 73 A CB -1.378 17.422 19.000 -0.333 0.000 0.819 73 A HN 0.662 nan 8.150 nan 0.000 0.448 74 T N -2.854 111.345 114.554 -0.592 0.000 2.942 74 T HA 0.057 4.407 4.350 -0.000 0.000 0.265 74 T C 1.130 175.649 174.700 -0.301 0.000 1.062 74 T CA 1.825 63.561 62.100 -0.606 0.000 1.139 74 T CB -1.135 67.327 68.868 -0.676 0.000 0.883 74 T HN 1.663 nan 8.240 nan 0.000 0.468 75 T N -0.204 114.148 114.554 -0.336 0.000 4.141 75 T HA -0.201 4.149 4.350 -0.000 0.000 0.352 75 T C 0.940 175.487 174.700 -0.256 0.000 0.756 75 T CA 0.396 62.343 62.100 -0.254 0.000 1.958 75 T CB -2.905 65.875 68.868 -0.146 0.000 1.848 75 T HN 0.498 nan 8.240 nan 0.000 0.872 76 V N -0.575 119.100 119.914 -0.398 0.000 2.343 76 V HA 0.309 4.429 4.120 -0.000 0.000 0.247 76 V C 2.413 178.319 176.094 -0.313 0.000 1.051 76 V CA 1.278 63.321 62.300 -0.429 0.000 1.036 76 V CB -1.648 29.642 31.823 -0.889 0.000 0.654 76 V HN 2.370 nan 8.190 nan 0.000 0.451 77 G N -0.761 107.832 108.800 -0.344 0.000 2.623 77 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.281 77 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.281 77 G C -0.114 174.829 174.900 0.073 0.000 1.087 77 G CA 0.352 45.380 45.100 -0.120 0.000 1.244 77 G HN 0.557 nan 8.290 nan 0.000 0.544 78 Y N -0.081 120.205 120.300 -0.024 0.000 2.509 78 Y HA 0.275 4.825 4.550 -0.000 0.000 0.270 78 Y C 2.405 178.348 175.900 0.072 0.000 1.103 78 Y CA -0.077 58.041 58.100 0.029 0.000 1.278 78 Y CB 0.761 39.249 38.460 0.048 0.000 1.087 78 Y HN 1.204 nan 8.280 nan 0.000 0.542 79 G N 1.851 110.794 108.800 0.237 0.000 2.203 79 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.263 79 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.263 79 G C 0.593 175.672 174.900 0.298 0.000 1.012 79 G CA 0.808 46.063 45.100 0.258 0.000 0.749 79 G HN 0.605 nan 8.290 nan 0.000 0.512 80 D N -0.762 119.799 120.400 0.269 0.000 2.249 80 D HA 0.081 4.721 4.640 -0.000 0.000 0.205 80 D C 1.094 177.467 176.300 0.123 0.000 0.962 80 D CA 0.611 54.736 54.000 0.209 0.000 0.860 80 D CB 0.314 41.273 40.800 0.265 0.000 0.955 80 D HN 0.501 nan 8.370 nan 0.000 0.505 81 L N 0.014 121.335 121.223 0.163 0.000 2.445 81 L HA 0.472 4.812 4.340 -0.000 0.000 0.262 81 L C -1.457 175.479 176.870 0.110 0.000 0.974 81 L CA -1.293 53.554 54.840 0.012 0.000 0.822 81 L CB 2.255 44.379 42.059 0.109 0.000 1.339 81 L HN 0.042 nan 8.230 nan 0.000 0.409 82 Y N 1.562 121.821 120.300 -0.067 0.000 2.662 82 Y HA 0.671 5.221 4.550 -0.000 0.000 0.334 82 Y C -3.115 172.650 175.900 -0.226 0.000 1.185 82 Y CA -2.372 55.671 58.100 -0.096 0.000 1.074 82 Y CB 0.518 39.017 38.460 0.066 0.000 1.330 82 Y HN 0.269 nan 8.280 nan 0.000 0.458 83 P HA 0.304 nan 4.420 nan 0.000 0.277 83 P C -0.169 177.183 177.300 0.086 0.000 1.240 83 P CA -0.346 62.704 63.100 -0.083 0.000 0.798 83 P CB 2.654 34.282 31.700 -0.120 0.000 0.979 84 V N 0.068 119.997 119.914 0.027 0.000 3.562 84 V HA 0.062 4.182 4.120 -0.000 0.000 0.270 84 V C 1.056 177.175 176.094 0.042 0.000 1.418 84 V CA 0.616 62.951 62.300 0.060 0.000 1.033 84 V CB -0.087 31.761 31.823 0.042 0.000 0.820 84 V HN 0.526 nan 8.190 nan 0.000 0.441 85 T N 2.506 117.081 114.554 0.035 0.000 2.918 85 T HA 0.207 4.557 4.350 -0.000 0.000 0.302 85 T C 1.454 176.204 174.700 0.085 0.000 1.045 85 T CA -0.127 62.016 62.100 0.072 0.000 1.114 85 T CB 0.995 69.920 68.868 0.096 0.000 0.965 85 T HN -0.040 nan 8.240 nan 0.000 0.540 86 L N 0.488 121.768 121.223 0.096 0.000 2.042 86 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 86 L C 2.134 178.987 176.870 -0.029 0.000 1.076 86 L CA 1.932 56.786 54.840 0.023 0.000 0.749 86 L CB -1.101 40.971 42.059 0.022 0.000 0.893 86 L HN 0.778 nan 8.230 nan 0.000 0.432 87 W N 0.541 121.845 121.300 0.007 0.000 2.441 87 W HA 0.003 4.663 4.660 0.000 0.000 0.302 87 W C 2.688 179.218 176.519 0.018 0.000 1.191 87 W CA 1.350 58.703 57.345 0.013 0.000 1.327 87 W CB -0.886 28.579 29.460 0.008 0.000 1.128 87 W HN 0.161 nan 8.180 nan 0.000 0.522 88 G N 0.448 109.382 108.800 0.224 0.000 2.469 88 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.220 88 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.220 88 G C 1.525 176.489 174.900 0.107 0.000 1.136 88 G CA 1.006 46.172 45.100 0.109 0.000 0.759 88 G HN 0.218 nan 8.290 nan 0.000 0.562 89 R N -0.698 119.852 120.500 0.084 0.000 2.152 89 R HA -0.024 4.316 4.340 -0.000 0.000 0.232 89 R C 2.595 178.943 176.300 0.080 0.000 1.117 89 R CA 1.013 57.165 56.100 0.086 0.000 0.981 89 R CB -0.558 29.764 30.300 0.037 0.000 0.870 89 R HN 0.406 nan 8.270 nan 0.000 0.451 90 C N -0.103 119.221 119.300 0.040 0.000 2.462 90 C HA -0.041 4.419 4.460 -0.000 0.000 0.278 90 C C 2.668 177.725 174.990 0.110 0.000 1.253 90 C CA 0.406 59.430 59.018 0.009 0.000 1.713 90 C CB -0.531 27.139 27.740 -0.117 0.000 2.049 90 C HN 0.267 nan 8.230 nan 0.000 0.477 91 V N 1.672 121.702 119.914 0.193 0.000 2.469 91 V HA -0.239 3.881 4.120 -0.000 0.000 0.251 91 V C 2.619 178.892 176.094 0.297 0.000 1.064 91 V CA 2.122 64.570 62.300 0.246 0.000 1.066 91 V CB -1.337 30.657 31.823 0.285 0.000 0.667 91 V HN 0.621 nan 8.190 nan 0.000 0.461 92 A N 0.086 123.118 122.820 0.354 0.000 1.858 92 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 92 A C 2.410 180.073 177.584 0.131 0.000 1.190 92 A CA 2.130 54.392 52.037 0.376 0.000 0.617 92 A CB -0.770 18.467 19.000 0.395 0.000 0.827 92 A HN 0.325 nan 8.150 nan 0.000 0.443 93 V N -0.241 119.729 119.914 0.094 0.000 2.252 93 V HA -0.272 3.848 4.120 -0.000 0.000 0.249 93 V C 2.579 178.686 176.094 0.022 0.000 1.056 93 V CA 2.137 64.458 62.300 0.035 0.000 1.022 93 V CB -1.001 30.831 31.823 0.014 0.000 0.641 93 V HN 0.365 nan 8.190 nan 0.000 0.445 94 V N -0.120 119.821 119.914 0.044 0.000 2.332 94 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 94 V C 2.598 178.700 176.094 0.012 0.000 1.055 94 V CA 2.366 64.688 62.300 0.036 0.000 1.038 94 V CB -0.807 31.055 31.823 0.066 0.000 0.651 94 V HN 0.538 nan 8.190 nan 0.000 0.450 95 V N -1.462 118.454 119.914 0.003 0.000 2.515 95 V HA -0.267 3.853 4.120 -0.000 0.000 0.250 95 V C 2.213 178.238 176.094 -0.116 0.000 1.058 95 V CA 2.854 65.105 62.300 -0.080 0.000 1.064 95 V CB -0.419 31.290 31.823 -0.191 0.000 0.675 95 V HN 0.392 nan 8.190 nan 0.000 0.461 96 M N -0.910 118.636 119.600 -0.090 0.000 2.081 96 M HA -0.100 4.380 4.480 -0.000 0.000 0.261 96 M C 2.252 178.522 176.300 -0.049 0.000 1.075 96 M CA 1.720 56.968 55.300 -0.087 0.000 1.133 96 M CB -0.320 32.244 32.600 -0.061 0.000 1.330 96 M HN 0.329 nan 8.290 nan 0.000 0.414 97 V N 0.736 120.633 119.914 -0.027 0.000 2.233 97 V HA -0.291 3.829 4.120 -0.000 0.000 0.247 97 V C 2.649 178.737 176.094 -0.010 0.000 1.050 97 V CA 2.257 64.549 62.300 -0.014 0.000 1.010 97 V CB -1.308 30.510 31.823 -0.007 0.000 0.637 97 V HN 0.543 nan 8.190 nan 0.000 0.444 98 A N 0.259 123.074 122.820 -0.009 0.000 1.873 98 A HA -0.064 4.256 4.320 -0.000 0.000 0.215 98 A C 2.410 179.992 177.584 -0.003 0.000 1.186 98 A CA 2.009 54.044 52.037 -0.003 0.000 0.616 98 A CB -1.304 17.697 19.000 0.001 0.000 0.823 98 A HN 0.541 nan 8.150 nan 0.000 0.442 99 G N -0.256 108.530 108.800 -0.024 0.000 2.402 99 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.216 99 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.216 99 G C 1.557 176.475 174.900 0.030 0.000 1.162 99 G CA 1.020 46.106 45.100 -0.024 0.000 0.777 99 G HN 0.442 nan 8.290 nan 0.000 0.539 100 I N 0.722 121.297 120.570 0.009 0.000 2.142 100 I HA -0.175 3.995 4.170 -0.000 0.000 0.240 100 I C 3.027 179.180 176.117 0.061 0.000 1.078 100 I CA 1.492 62.825 61.300 0.055 0.000 1.343 100 I CB -0.645 37.361 38.000 0.010 0.000 1.046 100 I HN 0.119 nan 8.210 nan 0.000 0.405 101 T N 0.003 114.570 114.554 0.023 0.000 2.555 101 T HA -0.273 4.077 4.350 -0.000 0.000 0.264 101 T C 2.079 176.785 174.700 0.010 0.000 1.083 101 T CA 2.142 64.247 62.100 0.008 0.000 1.179 101 T CB -0.474 68.395 68.868 0.002 0.000 0.863 101 T HN 0.314 nan 8.240 nan 0.000 0.412 102 S N 0.495 116.210 115.700 0.026 0.000 2.404 102 S HA -0.199 4.271 4.470 -0.000 0.000 0.230 102 S C 1.741 176.371 174.600 0.050 0.000 1.046 102 S CA 1.953 60.173 58.200 0.033 0.000 1.135 102 S CB -0.767 62.458 63.200 0.041 0.000 1.056 102 S HN 0.448 nan 8.310 nan 0.000 0.426 103 F N 2.224 122.143 119.950 -0.051 0.000 2.236 103 F HA 0.022 4.549 4.527 -0.000 0.000 0.302 103 F C 2.063 177.836 175.800 -0.044 0.000 1.073 103 F CA 1.341 59.308 58.000 -0.054 0.000 1.336 103 F CB -0.957 37.999 39.000 -0.074 0.000 1.040 103 F HN 0.279 nan 8.300 nan 0.000 0.507 104 G N 0.253 108.954 108.800 -0.164 0.000 2.443 104 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.219 104 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.219 104 G C 1.731 176.502 174.900 -0.216 0.000 1.131 104 G CA 0.861 45.822 45.100 -0.232 0.000 0.775 104 G HN 0.452 nan 8.290 nan 0.000 0.547 105 L N 0.289 121.425 121.223 -0.146 0.000 2.162 105 L HA 0.007 4.348 4.340 -0.000 0.000 0.205 105 L C 2.887 179.679 176.870 -0.129 0.000 1.086 105 L CA 0.152 54.929 54.840 -0.105 0.000 0.778 105 L CB -0.297 41.728 42.059 -0.056 0.000 0.928 105 L HN 0.048 nan 8.230 nan 0.000 0.446 106 V N -0.615 119.201 119.914 -0.164 0.000 2.469 106 V HA -0.277 3.843 4.120 -0.000 0.000 0.251 106 V C 2.444 178.416 176.094 -0.204 0.000 1.064 106 V CA 2.272 64.481 62.300 -0.151 0.000 1.066 106 V CB -0.905 30.855 31.823 -0.104 0.000 0.667 106 V HN 0.461 nan 8.190 nan 0.000 0.461 107 T N 0.046 114.394 114.554 -0.343 0.000 2.852 107 T HA 0.033 4.383 4.350 -0.000 0.000 0.256 107 T C 2.157 176.768 174.700 -0.150 0.000 1.038 107 T CA 1.252 63.174 62.100 -0.297 0.000 1.141 107 T CB -0.354 68.242 68.868 -0.453 0.000 0.869 107 T HN 0.542 nan 8.240 nan 0.000 0.439 108 A N 1.811 124.548 122.820 -0.139 0.000 1.903 108 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 108 A C 2.569 180.142 177.584 -0.018 0.000 1.191 108 A CA 2.283 54.281 52.037 -0.065 0.000 0.638 108 A CB -1.244 17.720 19.000 -0.060 0.000 0.823 108 A HN 0.524 nan 8.150 nan 0.000 0.451 109 A N -0.422 122.383 122.820 -0.025 0.000 1.835 109 A HA -0.045 4.275 4.320 -0.000 0.000 0.215 109 A C 2.109 179.737 177.584 0.073 0.000 1.199 109 A CA 1.482 53.533 52.037 0.023 0.000 0.615 109 A CB -0.828 18.169 19.000 -0.007 0.000 0.838 109 A HN 0.488 nan 8.150 nan 0.000 0.444 110 L N -0.698 120.539 121.223 0.023 0.000 2.270 110 L HA -0.270 4.070 4.340 -0.000 0.000 0.217 110 L C 2.878 179.843 176.870 0.158 0.000 1.107 110 L CA 0.895 55.776 54.840 0.070 0.000 0.772 110 L CB -0.482 41.567 42.059 -0.016 0.000 0.902 110 L HN 0.529 nan 8.230 nan 0.000 0.439 111 A N -0.827 122.060 122.820 0.111 0.000 1.930 111 A HA -0.101 4.219 4.320 -0.000 0.000 0.215 111 A C 2.311 180.021 177.584 0.211 0.000 1.176 111 A CA 1.663 53.789 52.037 0.148 0.000 0.632 111 A CB -0.474 18.569 19.000 0.073 0.000 0.819 111 A HN 0.333 nan 8.150 nan 0.000 0.445 112 T N -1.650 113.005 114.554 0.167 0.000 2.639 112 T HA -0.191 4.159 4.350 -0.000 0.000 0.261 112 T C 1.482 176.298 174.700 0.192 0.000 1.053 112 T CA 1.336 63.522 62.100 0.143 0.000 1.158 112 T CB -0.483 68.453 68.868 0.113 0.000 0.863 112 T HN 0.660 nan 8.240 nan 0.000 0.413 113 W N 0.974 122.308 121.300 0.058 0.000 2.337 113 W HA -0.205 4.455 4.660 -0.000 0.000 0.272 113 W C 1.715 178.299 176.519 0.108 0.000 1.203 113 W CA 0.977 58.359 57.345 0.062 0.000 1.165 113 W CB -0.443 29.054 29.460 0.060 0.000 1.133 113 W HN 0.295 nan 8.180 nan 0.000 0.571 114 F N -1.227 118.829 119.950 0.177 0.000 2.374 114 F HA -0.009 4.518 4.527 -0.000 0.000 0.291 114 F C 1.958 177.751 175.800 -0.012 0.000 1.084 114 F CA 1.330 59.379 58.000 0.082 0.000 1.413 114 F CB -0.871 38.197 39.000 0.114 0.000 1.099 114 F HN -0.280 nan 8.300 nan 0.000 0.534 115 V N 0.932 120.761 119.914 -0.142 0.000 2.546 115 V HA -0.242 3.878 4.120 -0.000 0.000 0.254 115 V C 2.581 178.499 176.094 -0.294 0.000 1.076 115 V CA 1.870 64.017 62.300 -0.255 0.000 1.087 115 V CB -1.713 30.071 31.823 -0.065 0.000 0.674 115 V HN 0.555 nan 8.190 nan 0.000 0.470 116 G N -0.917 107.723 108.800 -0.266 0.000 2.456 116 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.213 116 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.213 116 G C 1.706 176.415 174.900 -0.318 0.000 1.215 116 G CA 1.193 46.130 45.100 -0.273 0.000 0.805 116 G HN 0.531 nan 8.290 nan 0.000 0.537 117 Q N -0.141 119.426 119.800 -0.388 0.000 2.173 117 Q HA 0.083 4.423 4.340 -0.000 0.000 0.208 117 Q C 1.646 177.473 176.000 -0.288 0.000 0.989 117 Q CA 2.620 58.227 55.803 -0.326 0.000 0.872 117 Q CB -1.285 27.280 28.738 -0.287 0.000 0.909 117 Q HN 0.858 nan 8.270 nan 0.000 0.420 118 E N 0.000 119.952 120.200 -0.413 0.000 2.725 118 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 118 E CA 0.000 56.182 56.400 -0.363 0.000 0.976 118 E CB 0.000 29.343 29.700 -0.595 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440