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 3b6g_1_E DATA FIRST_RESID 31 DATA SEQUENCE ATGGVKKPHR YRPGTVALRE IRRYQKSTEL LIRKLPFQRL VREIAQDFKT DATA SEQUENCE DLRFQSSAVM ALQEASEAYL VALFEDTNLC AIHAKRVTIM PKDIQLARRI DATA SEQUENCE RGERA 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 31 A HA 0.000 nan 4.320 nan 0.000 0.244 31 A C 0.000 177.580 177.584 -0.006 0.000 1.274 31 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 31 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 32 T N -0.191 114.359 114.554 -0.007 0.000 3.069 32 T HA 0.376 4.725 4.350 -0.001 0.000 0.450 32 T C 0.354 175.049 174.700 -0.008 0.000 0.775 32 T CA 1.229 63.325 62.100 -0.007 0.000 2.370 32 T CB -1.807 67.057 68.868 -0.006 0.000 1.690 32 T HN 2.466 nan 8.240 nan 0.000 0.649 33 G N 0.244 109.038 108.800 -0.010 0.000 2.681 33 G HA2 0.576 4.536 3.960 -0.001 0.000 0.210 33 G HA3 0.576 4.536 3.960 -0.001 0.000 0.210 33 G C 0.053 174.945 174.900 -0.013 0.000 3.399 33 G CA 0.195 45.288 45.100 -0.011 0.000 0.649 33 G HN 1.727 nan 8.290 nan 0.000 0.428 34 G N 0.370 109.161 108.800 -0.015 0.000 4.340 34 G HA2 0.516 4.476 3.960 -0.001 0.000 0.232 34 G HA3 0.516 4.476 3.960 -0.001 0.000 0.232 34 G C 0.698 175.585 174.900 -0.022 0.000 3.572 34 G CA 0.794 45.883 45.100 -0.019 0.000 0.648 34 G HN 1.786 nan 8.290 nan 0.000 0.221 35 V N -0.691 119.211 119.914 -0.020 0.000 0.689 35 V HA -0.371 3.749 4.120 -0.001 0.000 0.092 35 V C 1.350 177.431 176.094 -0.021 0.000 0.800 35 V CA 2.455 64.742 62.300 -0.022 0.000 3.103 35 V CB -1.438 30.368 31.823 -0.028 0.000 0.202 35 V HN 0.784 nan 8.190 nan 0.000 0.115 36 K N -1.586 118.798 120.400 -0.027 0.000 1.857 36 K HA 0.657 4.976 4.320 -0.001 0.000 0.252 36 K C 0.448 177.028 176.600 -0.034 0.000 0.924 36 K CA -0.592 55.680 56.287 -0.025 0.000 0.788 36 K CB 0.665 33.152 32.500 -0.021 0.000 1.861 36 K HN 0.342 nan 8.250 nan 0.000 0.658 37 K N -0.264 120.117 120.400 -0.032 0.000 2.550 37 K HA 0.269 4.589 4.320 -0.001 0.000 0.205 37 K C -2.087 174.489 176.600 -0.040 0.000 1.429 37 K CA -0.073 56.189 56.287 -0.040 0.000 0.997 37 K CB -0.444 32.039 32.500 -0.029 0.000 1.328 37 K HN 0.385 nan 8.250 nan 0.000 0.546 38 P HA -0.104 nan 4.420 nan 0.000 0.261 38 P C -0.205 177.094 177.300 -0.001 0.000 1.165 38 P CA 0.536 63.638 63.100 0.003 0.000 0.759 38 P CB 0.106 31.810 31.700 0.007 0.000 0.772 39 H N 4.520 123.546 119.070 -0.073 0.000 2.886 39 H HA 0.224 4.780 4.556 -0.001 0.000 0.329 39 H C 0.084 175.339 175.328 -0.122 0.000 1.044 39 H CA 0.545 56.514 56.048 -0.132 0.000 1.456 39 H CB 0.412 30.076 29.762 -0.163 0.000 1.464 39 H HN 0.323 nan 8.280 nan 0.000 0.573 40 R N 5.048 125.579 120.500 0.052 0.000 2.502 40 R HA 0.120 4.459 4.340 -0.001 0.000 0.298 40 R C -1.016 175.323 176.300 0.065 0.000 1.018 40 R CA -0.702 55.456 56.100 0.097 0.000 0.899 40 R CB 1.339 31.658 30.300 0.033 0.000 1.181 40 R HN 0.555 nan 8.270 nan 0.000 0.444 41 Y N 2.458 122.886 120.300 0.214 0.000 2.465 41 Y HA 0.114 4.663 4.550 -0.001 0.000 0.331 41 Y C 1.156 177.097 175.900 0.069 0.000 1.102 41 Y CA 0.062 58.249 58.100 0.145 0.000 1.358 41 Y CB 0.615 39.137 38.460 0.103 0.000 1.213 41 Y HN 0.247 nan 8.280 nan 0.000 0.525 42 R N 4.292 124.921 120.500 0.214 0.000 2.758 42 R HA -0.013 4.326 4.340 -0.001 0.000 0.263 42 R C -2.390 173.971 176.300 0.101 0.000 1.010 42 R CA -1.328 54.842 56.100 0.116 0.000 1.114 42 R CB -0.368 29.985 30.300 0.088 0.000 0.985 42 R HN 0.372 nan 8.270 nan 0.000 0.439 43 P HA 0.025 nan 4.420 nan 0.000 0.265 43 P C 0.435 177.757 177.300 0.037 0.000 1.222 43 P CA 0.787 63.914 63.100 0.045 0.000 0.767 43 P CB 0.762 32.479 31.700 0.029 0.000 0.801 44 G N 2.648 111.467 108.800 0.031 0.000 2.352 44 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.204 44 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.204 44 G C 0.651 175.558 174.900 0.012 0.000 1.004 44 G CA 0.064 45.175 45.100 0.017 0.000 0.648 44 G HN 0.468 nan 8.290 nan 0.000 0.491 45 T N 1.480 116.049 114.554 0.024 0.000 3.273 45 T HA 0.493 4.842 4.350 -0.001 0.000 0.254 45 T C 1.472 176.124 174.700 -0.080 0.000 1.002 45 T CA 0.736 62.833 62.100 -0.004 0.000 0.913 45 T CB 0.907 69.800 68.868 0.043 0.000 1.056 45 T HN 0.307 nan 8.240 nan 0.000 0.576 46 V N 0.004 119.885 119.914 -0.055 0.000 3.219 46 V HA 0.226 4.346 4.120 -0.001 0.000 0.240 46 V C 2.682 178.752 176.094 -0.040 0.000 1.222 46 V CA 0.728 62.976 62.300 -0.087 0.000 1.181 46 V CB -0.584 31.209 31.823 -0.049 0.000 0.941 46 V HN 0.490 nan 8.190 nan 0.000 0.471 47 A N 0.743 123.556 122.820 -0.012 0.000 1.873 47 A HA -0.212 4.108 4.320 -0.001 0.000 0.218 47 A C 2.169 179.755 177.584 0.004 0.000 1.193 47 A CA 2.167 54.206 52.037 0.005 0.000 0.629 47 A CB -0.678 18.321 19.000 -0.001 0.000 0.826 47 A HN 0.460 nan 8.150 nan 0.000 0.447 48 L N -1.254 119.963 121.223 -0.011 0.000 2.083 48 L HA -0.184 4.156 4.340 -0.001 0.000 0.209 48 L C 2.791 179.644 176.870 -0.029 0.000 1.083 48 L CA 1.701 56.533 54.840 -0.014 0.000 0.752 48 L CB -0.424 41.625 42.059 -0.016 0.000 0.899 48 L HN 0.450 nan 8.230 nan 0.000 0.433 49 R N 0.113 120.578 120.500 -0.058 0.000 2.159 49 R HA -0.183 4.157 4.340 -0.001 0.000 0.237 49 R C 1.899 178.152 176.300 -0.078 0.000 1.131 49 R CA 1.508 57.554 56.100 -0.089 0.000 0.982 49 R CB 0.072 30.285 30.300 -0.145 0.000 0.868 49 R HN 0.488 nan 8.270 nan 0.000 0.453 50 E N -0.253 119.933 120.200 -0.023 0.000 2.099 50 E HA -0.005 4.344 4.350 -0.001 0.000 0.191 50 E C 1.988 178.660 176.600 0.119 0.000 0.962 50 E CA 0.489 56.911 56.400 0.037 0.000 0.826 50 E CB 0.055 29.883 29.700 0.213 0.000 0.788 50 E HN 0.266 nan 8.360 nan 0.000 0.461 51 I N 1.328 121.954 120.570 0.093 0.000 2.300 51 I HA -0.334 3.835 4.170 -0.001 0.000 0.252 51 I C 2.418 178.567 176.117 0.052 0.000 1.119 51 I CA 1.277 62.624 61.300 0.080 0.000 1.384 51 I CB -0.246 37.776 38.000 0.037 0.000 1.062 51 I HN 0.051 nan 8.210 nan 0.000 0.426 52 R N -0.158 120.348 120.500 0.010 0.000 2.115 52 R HA -0.108 4.231 4.340 -0.001 0.000 0.226 52 R C 2.455 178.728 176.300 -0.045 0.000 1.100 52 R CA 0.929 57.018 56.100 -0.019 0.000 0.980 52 R CB -0.110 30.167 30.300 -0.039 0.000 0.875 52 R HN 0.345 nan 8.270 nan 0.000 0.445 53 R N -0.412 120.030 120.500 -0.097 0.000 2.051 53 R HA -0.040 4.300 4.340 -0.001 0.000 0.218 53 R C 1.802 177.981 176.300 -0.202 0.000 1.188 53 R CA 0.954 56.922 56.100 -0.220 0.000 0.992 53 R CB -0.382 29.667 30.300 -0.419 0.000 0.883 53 R HN 0.130 nan 8.270 nan 0.000 0.444 54 Y N 1.787 122.078 120.300 -0.015 0.000 2.114 54 Y HA -0.260 4.289 4.550 -0.001 0.000 0.282 54 Y C 2.690 178.587 175.900 -0.005 0.000 1.165 54 Y CA 1.824 59.919 58.100 -0.009 0.000 1.148 54 Y CB -0.460 37.997 38.460 -0.005 0.000 0.972 54 Y HN 0.244 nan 8.280 nan 0.000 0.504 55 Q N 0.369 120.257 119.800 0.146 0.000 2.156 55 Q HA -0.319 4.021 4.340 -0.001 0.000 0.211 55 Q C 2.272 178.295 176.000 0.038 0.000 0.995 55 Q CA 1.964 57.812 55.803 0.075 0.000 0.877 55 Q CB -0.302 28.469 28.738 0.054 0.000 0.920 55 Q HN 0.495 nan 8.270 nan 0.000 0.416 56 K N 0.119 120.524 120.400 0.009 0.000 2.032 56 K HA -0.124 4.196 4.320 -0.001 0.000 0.209 56 K C 1.575 178.175 176.600 0.000 0.000 1.048 56 K CA 1.366 57.648 56.287 -0.009 0.000 0.927 56 K CB 0.067 32.544 32.500 -0.038 0.000 0.712 56 K HN 0.200 nan 8.250 nan 0.000 0.441 57 S N -2.346 113.359 115.700 0.008 0.000 2.894 57 S HA 0.242 4.712 4.470 -0.001 0.000 0.298 57 S C 0.806 175.429 174.600 0.038 0.000 1.054 57 S CA 0.121 58.329 58.200 0.014 0.000 0.903 57 S CB 1.549 64.751 63.200 0.002 0.000 1.356 57 S HN 0.226 nan 8.310 nan 0.000 0.626 58 T N -2.188 112.388 114.554 0.036 0.000 3.123 58 T HA 0.231 4.581 4.350 -0.001 0.000 0.259 58 T C 0.321 175.036 174.700 0.025 0.000 0.871 58 T CA 0.162 62.279 62.100 0.028 0.000 0.857 58 T CB -0.725 68.153 68.868 0.016 0.000 1.267 58 T HN 0.817 nan 8.240 nan 0.000 0.556 59 E N 3.611 123.830 120.200 0.031 0.000 2.459 59 E HA 0.035 4.384 4.350 -0.001 0.000 0.264 59 E C -0.419 176.193 176.600 0.019 0.000 1.055 59 E CA -0.225 56.190 56.400 0.026 0.000 0.957 59 E CB 0.473 30.195 29.700 0.037 0.000 0.952 59 E HN 0.265 nan 8.360 nan 0.000 0.448 60 L N 2.524 123.743 121.223 -0.006 0.000 2.331 60 L HA 0.159 4.499 4.340 -0.001 0.000 0.278 60 L C 1.280 178.128 176.870 -0.036 0.000 1.106 60 L CA -0.283 54.533 54.840 -0.040 0.000 0.824 60 L CB -0.210 41.801 42.059 -0.080 0.000 1.142 60 L HN 0.608 nan 8.230 nan 0.000 0.443 61 L N 3.066 124.256 121.223 -0.054 0.000 2.612 61 L HA 0.261 4.600 4.340 -0.001 0.000 0.230 61 L C 0.499 177.327 176.870 -0.070 0.000 1.140 61 L CA 0.351 55.156 54.840 -0.059 0.000 0.896 61 L CB -0.145 41.849 42.059 -0.109 0.000 1.065 61 L HN 0.473 nan 8.230 nan 0.000 0.447 62 I N 0.188 120.703 120.570 -0.092 0.000 2.493 62 I HA 0.278 4.448 4.170 -0.001 0.000 0.298 62 I C 0.243 176.339 176.117 -0.036 0.000 0.998 62 I CA -0.601 60.650 61.300 -0.082 0.000 1.137 62 I CB 1.410 39.309 38.000 -0.169 0.000 1.310 62 I HN 0.048 nan 8.210 nan 0.000 0.445 63 R N 5.120 125.630 120.500 0.017 0.000 2.490 63 R HA 0.273 4.612 4.340 -0.001 0.000 0.278 63 R C 0.440 176.786 176.300 0.077 0.000 1.069 63 R CA -0.790 55.333 56.100 0.037 0.000 1.080 63 R CB 0.735 31.059 30.300 0.039 0.000 1.030 63 R HN 0.473 nan 8.270 nan 0.000 0.491 64 K N 1.510 121.953 120.400 0.070 0.000 1.967 64 K HA -0.107 4.213 4.320 -0.001 0.000 0.212 64 K C 1.963 178.625 176.600 0.104 0.000 1.044 64 K CA 0.839 57.187 56.287 0.102 0.000 0.942 64 K CB -0.698 31.843 32.500 0.068 0.000 0.726 64 K HN 0.284 nan 8.250 nan 0.000 0.440 65 L N 1.893 123.152 121.223 0.059 0.000 2.034 65 L HA -0.185 4.154 4.340 -0.001 0.000 0.217 65 L C -0.981 175.907 176.870 0.029 0.000 1.077 65 L CA 2.192 57.053 54.840 0.034 0.000 0.769 65 L CB -1.635 40.439 42.059 0.024 0.000 0.890 65 L HN 0.156 nan 8.230 nan 0.000 0.435 66 P HA -0.167 nan 4.420 nan 0.000 0.217 66 P C 1.736 179.078 177.300 0.069 0.000 1.151 66 P CA 1.162 64.290 63.100 0.047 0.000 0.828 66 P CB -0.226 31.510 31.700 0.059 0.000 0.788 67 F N 0.364 120.300 119.950 -0.023 0.000 2.558 67 F HA -0.024 4.503 4.527 -0.001 0.000 0.298 67 F C 2.241 178.009 175.800 -0.055 0.000 1.119 67 F CA 0.818 58.799 58.000 -0.031 0.000 1.451 67 F CB -0.410 38.576 39.000 -0.023 0.000 1.091 67 F HN -0.163 nan 8.300 nan 0.000 0.563 68 Q N 0.779 120.539 119.800 -0.067 0.000 1.916 68 Q HA -0.184 4.156 4.340 -0.001 0.000 0.203 68 Q C 2.260 178.107 176.000 -0.255 0.000 0.983 68 Q CA 2.048 57.741 55.803 -0.184 0.000 0.846 68 Q CB -0.316 28.377 28.738 -0.074 0.000 0.909 68 Q HN 0.286 nan 8.270 nan 0.000 0.427 69 R N -0.075 120.338 120.500 -0.144 0.000 2.372 69 R HA -0.204 4.135 4.340 -0.001 0.000 0.254 69 R C 2.066 178.259 176.300 -0.178 0.000 1.202 69 R CA 1.162 57.184 56.100 -0.131 0.000 1.042 69 R CB -0.460 29.799 30.300 -0.070 0.000 0.863 69 R HN 0.336 nan 8.270 nan 0.000 0.488 70 L N -0.869 120.194 121.223 -0.268 0.000 2.354 70 L HA 0.037 4.377 4.340 -0.001 0.000 0.212 70 L C 1.825 178.491 176.870 -0.340 0.000 1.091 70 L CA 0.835 55.517 54.840 -0.264 0.000 0.828 70 L CB 0.298 42.217 42.059 -0.235 0.000 0.973 70 L HN -0.145 nan 8.230 nan 0.000 0.461 71 V N 0.415 120.010 119.914 -0.531 0.000 2.548 71 V HA -0.162 3.958 4.120 -0.001 0.000 0.249 71 V C 2.634 178.387 176.094 -0.568 0.000 1.055 71 V CA 1.562 63.523 62.300 -0.565 0.000 1.065 71 V CB -0.511 30.875 31.823 -0.729 0.000 0.681 71 V HN 0.467 nan 8.190 nan 0.000 0.462 72 R N 0.080 120.314 120.500 -0.444 0.000 2.082 72 R HA -0.214 4.125 4.340 -0.001 0.000 0.234 72 R C 2.270 178.521 176.300 -0.082 0.000 1.136 72 R CA 1.894 57.861 56.100 -0.222 0.000 0.935 72 R CB -0.658 29.564 30.300 -0.130 0.000 0.842 72 R HN 0.517 nan 8.270 nan 0.000 0.430 73 E N 1.236 121.375 120.200 -0.101 0.000 2.072 73 E HA -0.125 4.224 4.350 -0.001 0.000 0.191 73 E C 2.124 178.708 176.600 -0.028 0.000 0.985 73 E CA 0.833 57.202 56.400 -0.052 0.000 0.801 73 E CB 0.040 29.700 29.700 -0.066 0.000 0.750 73 E HN 0.315 nan 8.360 nan 0.000 0.452 74 I N 1.123 121.678 120.570 -0.025 0.000 2.361 74 I HA -0.246 3.923 4.170 -0.001 0.000 0.251 74 I C 2.483 178.705 176.117 0.175 0.000 1.133 74 I CA 0.762 62.082 61.300 0.032 0.000 1.413 74 I CB -0.343 37.700 38.000 0.071 0.000 1.073 74 I HN 0.120 nan 8.210 nan 0.000 0.424 75 A N 0.679 123.640 122.820 0.235 0.000 1.848 75 A HA -0.309 4.011 4.320 -0.001 0.000 0.211 75 A C 2.129 179.866 177.584 0.255 0.000 1.225 75 A CA 1.690 53.951 52.037 0.373 0.000 0.637 75 A CB -1.190 18.069 19.000 0.432 0.000 0.867 75 A HN 0.509 nan 8.150 nan 0.000 0.463 76 Q N -0.426 119.472 119.800 0.164 0.000 2.594 76 Q HA -0.298 4.041 4.340 -0.001 0.000 0.220 76 Q C 0.311 176.331 176.000 0.033 0.000 0.983 76 Q CA 2.153 58.011 55.803 0.092 0.000 0.918 76 Q CB -0.449 28.325 28.738 0.059 0.000 0.945 76 Q HN 0.726 nan 8.270 nan 0.000 0.531 77 D N -1.970 118.425 120.400 -0.008 0.000 2.454 77 D HA 0.124 4.763 4.640 -0.001 0.000 0.219 77 D C 0.600 176.758 176.300 -0.237 0.000 1.081 77 D CA 0.155 54.065 54.000 -0.150 0.000 0.867 77 D CB 0.175 40.834 40.800 -0.235 0.000 1.054 77 D HN 0.259 nan 8.370 nan 0.000 0.500 78 F N 0.475 120.436 119.950 0.019 0.000 2.220 78 F HA 0.265 4.792 4.527 -0.000 0.000 0.290 78 F C 0.813 176.620 175.800 0.012 0.000 1.080 78 F CA 0.321 58.331 58.000 0.015 0.000 1.318 78 F CB 0.457 39.470 39.000 0.021 0.000 1.063 78 F HN -0.311 nan 8.300 nan 0.000 0.498 79 K N 0.122 120.651 120.400 0.216 0.000 2.616 79 K HA 0.204 4.524 4.320 -0.001 0.000 0.255 79 K C -0.624 176.028 176.600 0.087 0.000 0.995 79 K CA -0.324 56.037 56.287 0.123 0.000 0.860 79 K CB 1.106 33.670 32.500 0.106 0.000 1.264 79 K HN -0.014 nan 8.250 nan 0.000 0.451 80 T N 1.539 116.126 114.554 0.054 0.000 2.882 80 T HA 0.330 4.679 4.350 -0.001 0.000 0.287 80 T C 0.029 174.746 174.700 0.028 0.000 1.014 80 T CA 0.721 62.845 62.100 0.041 0.000 1.049 80 T CB 0.381 69.265 68.868 0.027 0.000 1.001 80 T HN 0.745 nan 8.240 nan 0.000 0.525 81 D N -0.519 119.897 120.400 0.027 0.000 2.439 81 D HA -0.162 4.478 4.640 -0.001 0.000 0.172 81 D C 0.369 176.673 176.300 0.008 0.000 1.026 81 D CA 0.574 54.583 54.000 0.016 0.000 1.043 81 D CB -1.213 39.591 40.800 0.008 0.000 1.098 81 D HN 0.532 nan 8.370 nan 0.000 0.467 82 L N 1.027 122.253 121.223 0.005 0.000 2.499 82 L HA 0.094 4.434 4.340 -0.001 0.000 0.281 82 L C 0.951 177.813 176.870 -0.014 0.000 1.234 82 L CA 0.904 55.722 54.840 -0.036 0.000 0.839 82 L CB 0.358 42.381 42.059 -0.059 0.000 1.104 82 L HN 0.008 nan 8.230 nan 0.000 0.500 83 R N 2.307 122.747 120.500 -0.100 0.000 2.836 83 R HA 0.617 4.956 4.340 -0.001 0.000 0.269 83 R C -1.591 174.599 176.300 -0.184 0.000 1.010 83 R CA -0.782 55.308 56.100 -0.016 0.000 0.930 83 R CB 1.526 31.829 30.300 0.006 0.000 1.218 83 R HN 0.192 nan 8.270 nan 0.000 0.473 84 F N 0.283 120.232 119.950 -0.002 0.000 2.556 84 F HA 0.368 4.895 4.527 -0.001 0.000 0.327 84 F C 0.309 176.110 175.800 0.002 0.000 1.059 84 F CA -0.773 57.226 58.000 -0.002 0.000 0.953 84 F CB 2.021 41.018 39.000 -0.005 0.000 1.227 84 F HN 0.159 nan 8.300 nan 0.000 0.478 85 Q N 0.496 120.407 119.800 0.186 0.000 2.261 85 Q HA 0.171 4.511 4.340 -0.001 0.000 0.252 85 Q C 1.149 177.223 176.000 0.125 0.000 0.915 85 Q CA 0.078 55.948 55.803 0.112 0.000 0.915 85 Q CB 1.644 30.423 28.738 0.068 0.000 1.204 85 Q HN 0.912 nan 8.270 nan 0.000 0.421 86 S N 0.996 116.747 115.700 0.085 0.000 2.434 86 S HA -0.249 4.221 4.470 -0.001 0.000 0.243 86 S C 1.346 175.989 174.600 0.071 0.000 1.045 86 S CA 2.024 60.265 58.200 0.069 0.000 1.019 86 S CB -0.203 63.026 63.200 0.049 0.000 0.811 86 S HN 0.675 nan 8.310 nan 0.000 0.485 87 S N -0.917 114.828 115.700 0.075 0.000 2.701 87 S HA 0.748 5.218 4.470 -0.001 0.000 0.242 87 S C 1.311 175.960 174.600 0.082 0.000 1.025 87 S CA -0.012 58.228 58.200 0.067 0.000 1.016 87 S CB 0.490 63.718 63.200 0.048 0.000 0.977 87 S HN 0.692 nan 8.310 nan 0.000 0.546 88 A N 1.520 124.412 122.820 0.119 0.000 1.911 88 A HA 0.373 4.692 4.320 -0.001 0.000 0.212 88 A C 1.968 179.642 177.584 0.150 0.000 1.189 88 A CA 0.941 53.068 52.037 0.150 0.000 0.639 88 A CB -0.718 18.416 19.000 0.224 0.000 0.839 88 A HN 0.362 nan 8.150 nan 0.000 0.449 89 V N 0.027 120.018 119.914 0.129 0.000 2.626 89 V HA -0.175 3.945 4.120 -0.001 0.000 0.252 89 V C 2.355 178.522 176.094 0.120 0.000 1.067 89 V CA 1.478 63.810 62.300 0.054 0.000 1.081 89 V CB -0.534 31.265 31.823 -0.041 0.000 0.686 89 V HN 0.458 nan 8.190 nan 0.000 0.468 90 M N -0.577 119.082 119.600 0.099 0.000 2.562 90 M HA 0.107 4.586 4.480 -0.001 0.000 0.257 90 M C 1.913 178.258 176.300 0.075 0.000 1.099 90 M CA 1.205 56.556 55.300 0.086 0.000 1.099 90 M CB -0.774 31.863 32.600 0.061 0.000 1.427 90 M HN 0.398 nan 8.290 nan 0.000 0.489 91 A N -0.985 121.886 122.820 0.085 0.000 1.963 91 A HA 0.136 4.456 4.320 -0.001 0.000 0.207 91 A C 2.014 179.649 177.584 0.084 0.000 1.243 91 A CA 0.136 52.214 52.037 0.067 0.000 0.728 91 A CB -0.408 18.628 19.000 0.060 0.000 0.895 91 A HN 0.374 nan 8.150 nan 0.000 0.467 92 L N 0.005 121.304 121.223 0.128 0.000 2.261 92 L HA -0.234 4.105 4.340 -0.001 0.000 0.216 92 L C 2.667 179.699 176.870 0.270 0.000 1.114 92 L CA 1.446 56.392 54.840 0.177 0.000 0.777 92 L CB -0.252 41.903 42.059 0.159 0.000 0.910 92 L HN 0.600 nan 8.230 nan 0.000 0.440 93 Q N 0.185 120.121 119.800 0.227 0.000 1.822 93 Q HA -0.183 4.156 4.340 -0.001 0.000 0.251 93 Q C 1.827 177.757 176.000 -0.117 0.000 0.969 93 Q CA 1.344 57.099 55.803 -0.081 0.000 0.875 93 Q CB -0.061 28.585 28.738 -0.154 0.000 0.917 93 Q HN 0.415 nan 8.270 nan 0.000 0.428 94 E N 0.235 120.394 120.200 -0.068 0.000 2.370 94 E HA -0.298 4.051 4.350 -0.001 0.000 0.205 94 E C 1.562 178.141 176.600 -0.035 0.000 1.037 94 E CA 0.893 57.263 56.400 -0.052 0.000 0.845 94 E CB -0.261 29.427 29.700 -0.021 0.000 0.753 94 E HN 0.412 nan 8.360 nan 0.000 0.507 95 A N 1.823 124.633 122.820 -0.017 0.000 1.844 95 A HA -0.107 4.213 4.320 -0.001 0.000 0.212 95 A C 2.441 180.019 177.584 -0.010 0.000 1.221 95 A CA 1.358 53.388 52.037 -0.011 0.000 0.607 95 A CB -0.541 18.459 19.000 -0.000 0.000 0.878 95 A HN 0.316 nan 8.150 nan 0.000 0.451 96 S N -0.031 115.674 115.700 0.009 0.000 2.423 96 S HA -0.117 4.353 4.470 -0.001 0.000 0.231 96 S C 1.528 176.145 174.600 0.029 0.000 1.014 96 S CA 1.107 59.341 58.200 0.057 0.000 0.965 96 S CB -0.409 62.888 63.200 0.162 0.000 0.785 96 S HN 0.600 nan 8.310 nan 0.000 0.495 97 E N 1.828 121.961 120.200 -0.112 0.000 2.076 97 E HA -0.097 4.253 4.350 -0.001 0.000 0.252 97 E C 2.311 178.886 176.600 -0.041 0.000 0.882 97 E CA 0.738 57.063 56.400 -0.125 0.000 1.278 97 E CB -0.586 29.010 29.700 -0.174 0.000 0.848 97 E HN 0.456 nan 8.360 nan 0.000 0.603 98 A N 0.047 122.846 122.820 -0.035 0.000 1.932 98 A HA -0.331 3.988 4.320 -0.001 0.000 0.267 98 A C 1.907 179.502 177.584 0.018 0.000 2.681 98 A CA 2.844 54.879 52.037 -0.005 0.000 0.787 98 A CB -1.476 17.527 19.000 0.006 0.000 0.810 98 A HN 0.651 nan 8.150 nan 0.000 0.596 99 Y N -0.086 120.134 120.300 -0.133 0.000 2.159 99 Y HA 0.086 4.636 4.550 -0.001 0.000 0.285 99 Y C 2.084 177.846 175.900 -0.231 0.000 1.106 99 Y CA 1.295 59.309 58.100 -0.143 0.000 1.095 99 Y CB -1.054 37.328 38.460 -0.131 0.000 1.015 99 Y HN 0.262 nan 8.280 nan 0.000 0.491 100 L N -0.014 120.916 121.223 -0.488 0.000 1.965 100 L HA -0.315 4.025 4.340 -0.001 0.000 0.226 100 L C 2.244 178.576 176.870 -0.895 0.000 1.083 100 L CA 2.229 56.462 54.840 -1.011 0.000 0.790 100 L CB -1.346 40.239 42.059 -0.789 0.000 0.898 100 L HN 0.105 nan 8.230 nan 0.000 0.439 101 V N -0.418 119.266 119.914 -0.383 0.000 3.171 101 V HA -0.290 3.830 4.120 -0.001 0.000 0.273 101 V C 1.772 177.836 176.094 -0.049 0.000 1.187 101 V CA 1.638 63.896 62.300 -0.069 0.000 1.191 101 V CB -1.428 30.384 31.823 -0.018 0.000 0.808 101 V HN 0.621 nan 8.190 nan 0.000 0.549 102 A N -1.391 121.341 122.820 -0.146 0.000 2.295 102 A HA 0.301 4.620 4.320 -0.001 0.000 0.193 102 A C 1.437 178.958 177.584 -0.105 0.000 1.512 102 A CA 0.405 52.405 52.037 -0.062 0.000 1.103 102 A CB -0.062 18.932 19.000 -0.011 0.000 1.331 102 A HN 0.318 nan 8.150 nan 0.000 0.501 103 L N -0.115 120.927 121.223 -0.302 0.000 2.056 103 L HA 0.106 4.446 4.340 -0.001 0.000 0.207 103 L C 1.937 178.723 176.870 -0.140 0.000 1.078 103 L CA 2.122 56.754 54.840 -0.348 0.000 0.749 103 L CB -1.082 40.516 42.059 -0.768 0.000 0.901 103 L HN 0.435 nan 8.230 nan 0.000 0.433 104 F N -0.047 119.823 119.950 -0.133 0.000 2.171 104 F HA -0.211 4.316 4.527 -0.001 0.000 0.300 104 F C 2.523 178.290 175.800 -0.056 0.000 1.090 104 F CA 0.928 58.874 58.000 -0.090 0.000 1.293 104 F CB -0.235 38.713 39.000 -0.087 0.000 1.013 104 F HN 0.193 nan 8.300 nan 0.000 0.486 105 E N 0.800 121.077 120.200 0.129 0.000 2.086 105 E HA -0.283 4.066 4.350 -0.001 0.000 0.200 105 E C 1.383 178.015 176.600 0.052 0.000 1.012 105 E CA 2.044 58.487 56.400 0.071 0.000 0.812 105 E CB -0.115 29.608 29.700 0.038 0.000 0.743 105 E HN 0.299 nan 8.360 nan 0.000 0.453 106 D N -1.628 118.794 120.400 0.037 0.000 2.269 106 D HA -0.054 4.585 4.640 -0.001 0.000 0.208 106 D C 1.516 177.838 176.300 0.037 0.000 0.963 106 D CA 0.984 55.000 54.000 0.026 0.000 0.864 106 D CB 0.154 40.960 40.800 0.010 0.000 0.936 106 D HN 0.061 nan 8.370 nan 0.000 0.505 107 T N -0.730 113.862 114.554 0.064 0.000 3.044 107 T HA -0.029 4.321 4.350 -0.001 0.000 0.255 107 T C 1.529 176.260 174.700 0.052 0.000 1.073 107 T CA 0.192 62.333 62.100 0.069 0.000 1.125 107 T CB 0.007 68.944 68.868 0.114 0.000 0.908 107 T HN 0.036 nan 8.240 nan 0.000 0.480 108 N N 1.722 120.453 118.700 0.052 0.000 2.006 108 N HA -0.055 4.684 4.740 -0.001 0.000 0.196 108 N C 1.785 177.316 175.510 0.036 0.000 1.070 108 N CA 1.357 54.425 53.050 0.030 0.000 0.859 108 N CB -0.895 37.608 38.487 0.027 0.000 1.060 108 N HN 0.184 nan 8.380 nan 0.000 0.424 109 L N -0.059 121.187 121.223 0.038 0.000 2.285 109 L HA -0.388 3.952 4.340 -0.001 0.000 0.224 109 L C 2.531 179.439 176.870 0.062 0.000 1.096 109 L CA 1.842 56.706 54.840 0.040 0.000 0.820 109 L CB -0.599 41.476 42.059 0.025 0.000 0.899 109 L HN 0.422 nan 8.230 nan 0.000 0.448 110 C N -2.422 116.914 119.300 0.060 0.000 2.522 110 C HA 0.051 4.510 4.460 -0.001 0.000 0.280 110 C C 2.896 177.948 174.990 0.103 0.000 1.303 110 C CA 0.343 59.413 59.018 0.086 0.000 1.709 110 C CB -0.953 26.823 27.740 0.061 0.000 2.071 110 C HN 0.725 nan 8.230 nan 0.000 0.492 111 A N 1.077 123.932 122.820 0.059 0.000 1.849 111 A HA -0.189 4.130 4.320 -0.001 0.000 0.217 111 A C 1.928 179.535 177.584 0.039 0.000 1.202 111 A CA 2.105 54.164 52.037 0.036 0.000 0.629 111 A CB -0.928 18.081 19.000 0.015 0.000 0.834 111 A HN 0.583 nan 8.150 nan 0.000 0.447 112 I N -0.982 119.614 120.570 0.042 0.000 2.231 112 I HA -0.393 3.776 4.170 -0.001 0.000 0.251 112 I C 2.469 178.625 176.117 0.065 0.000 1.076 112 I CA 2.291 63.618 61.300 0.044 0.000 1.347 112 I CB -0.590 37.438 38.000 0.048 0.000 1.038 112 I HN 0.653 nan 8.210 nan 0.000 0.429 113 H N 0.790 119.862 119.070 0.004 0.000 2.502 113 H HA 0.135 4.690 4.556 -0.001 0.000 0.283 113 H C 1.813 177.144 175.328 0.004 0.000 1.015 113 H CA 1.049 57.099 56.048 0.004 0.000 1.298 113 H CB 0.159 29.924 29.762 0.006 0.000 1.411 113 H HN 0.293 nan 8.280 nan 0.000 0.556 114 A N 0.512 123.278 122.820 -0.090 0.000 2.327 114 A HA 0.163 4.483 4.320 -0.001 0.000 0.228 114 A C 0.315 177.841 177.584 -0.097 0.000 1.275 114 A CA -0.010 51.951 52.037 -0.127 0.000 0.875 114 A CB -0.480 18.496 19.000 -0.039 0.000 0.925 114 A HN 0.488 nan 8.150 nan 0.000 0.493 115 K N -0.238 120.109 120.400 -0.089 0.000 3.393 115 K HA -0.178 4.142 4.320 -0.001 0.000 0.272 115 K C -0.248 176.334 176.600 -0.030 0.000 1.004 115 K CA 0.830 57.086 56.287 -0.052 0.000 0.764 115 K CB -1.165 31.299 32.500 -0.059 0.000 1.373 115 K HN 0.688 nan 8.250 nan 0.000 0.458 116 R N -0.575 119.915 120.500 -0.016 0.000 2.987 116 R HA 0.563 4.902 4.340 -0.001 0.000 0.248 116 R C 0.678 176.975 176.300 -0.005 0.000 1.264 116 R CA -0.347 55.747 56.100 -0.010 0.000 1.026 116 R CB 1.445 31.740 30.300 -0.009 0.000 1.286 116 R HN 0.093 nan 8.270 nan 0.000 0.483 117 V N -3.347 116.563 119.914 -0.007 0.000 3.415 117 V HA 0.309 4.429 4.120 -0.001 0.000 0.315 117 V C -0.426 175.659 176.094 -0.016 0.000 1.516 117 V CA -0.286 62.009 62.300 -0.008 0.000 1.122 117 V CB 1.029 32.848 31.823 -0.006 0.000 0.988 117 V HN 0.581 nan 8.190 nan 0.000 0.474 118 T N 3.623 118.167 114.554 -0.017 0.000 2.841 118 T HA 0.718 5.068 4.350 -0.001 0.000 0.283 118 T C -0.242 174.441 174.700 -0.029 0.000 1.000 118 T CA -0.236 61.848 62.100 -0.027 0.000 0.977 118 T CB 2.197 71.050 68.868 -0.024 0.000 0.979 118 T HN 0.518 nan 8.240 nan 0.000 0.446 119 I N 1.059 121.601 120.570 -0.048 0.000 2.337 119 I HA 0.615 4.785 4.170 -0.001 0.000 0.291 119 I C -0.428 175.665 176.117 -0.040 0.000 1.046 119 I CA -0.446 60.826 61.300 -0.046 0.000 1.324 119 I CB 0.353 38.305 38.000 -0.080 0.000 1.409 119 I HN 0.436 nan 8.210 nan 0.000 0.494 120 M N 7.214 126.803 119.600 -0.018 0.000 2.456 120 M HA 0.422 4.902 4.480 -0.001 0.000 0.324 120 M C -1.680 174.621 176.300 0.002 0.000 1.124 120 M CA -1.594 53.699 55.300 -0.011 0.000 0.959 120 M CB 2.250 34.846 32.600 -0.006 0.000 1.692 120 M HN 0.295 nan 8.290 nan 0.000 0.444 121 P HA -0.295 nan 4.420 nan 0.000 0.219 121 P C 0.637 177.949 177.300 0.021 0.000 1.158 121 P CA 1.922 65.031 63.100 0.016 0.000 0.895 121 P CB -0.192 31.517 31.700 0.014 0.000 0.792 122 K N -1.063 119.348 120.400 0.018 0.000 2.173 122 K HA -0.216 4.104 4.320 -0.001 0.000 0.207 122 K C 1.566 178.182 176.600 0.027 0.000 1.046 122 K CA 1.852 58.151 56.287 0.021 0.000 0.929 122 K CB -1.020 31.490 32.500 0.018 0.000 0.720 122 K HN 0.135 nan 8.250 nan 0.000 0.453 123 D N 1.713 122.129 120.400 0.027 0.000 2.120 123 D HA -0.172 4.467 4.640 -0.001 0.000 0.191 123 D C 2.140 178.463 176.300 0.038 0.000 0.994 123 D CA 1.722 55.743 54.000 0.034 0.000 0.838 123 D CB -0.358 40.461 40.800 0.031 0.000 0.976 123 D HN 0.258 nan 8.370 nan 0.000 0.447 124 I N 1.097 121.693 120.570 0.044 0.000 2.087 124 I HA -0.355 3.815 4.170 -0.001 0.000 0.240 124 I C 2.581 178.717 176.117 0.032 0.000 1.054 124 I CA 1.471 62.798 61.300 0.044 0.000 1.311 124 I CB -0.537 37.498 38.000 0.057 0.000 1.024 124 I HN 0.062 nan 8.210 nan 0.000 0.402 125 Q N -0.003 119.816 119.800 0.031 0.000 2.248 125 Q HA -0.246 4.093 4.340 -0.001 0.000 0.208 125 Q C 2.166 178.183 176.000 0.028 0.000 0.984 125 Q CA 1.429 57.249 55.803 0.029 0.000 0.875 125 Q CB -0.220 28.534 28.738 0.027 0.000 0.910 125 Q HN 0.443 nan 8.270 nan 0.000 0.433 126 L N -0.115 121.125 121.223 0.029 0.000 2.162 126 L HA 0.082 4.422 4.340 -0.001 0.000 0.205 126 L C 2.082 178.966 176.870 0.023 0.000 1.086 126 L CA 1.563 56.419 54.840 0.027 0.000 0.778 126 L CB -0.579 41.500 42.059 0.034 0.000 0.928 126 L HN 0.070 nan 8.230 nan 0.000 0.446 127 A N -0.320 122.514 122.820 0.024 0.000 1.972 127 A HA -0.172 4.148 4.320 -0.001 0.000 0.219 127 A C 2.404 180.000 177.584 0.021 0.000 1.169 127 A CA 1.531 53.579 52.037 0.019 0.000 0.635 127 A CB -0.450 18.561 19.000 0.018 0.000 0.810 127 A HN 0.471 nan 8.150 nan 0.000 0.446 128 R N -1.015 119.501 120.500 0.026 0.000 2.055 128 R HA -0.094 4.246 4.340 -0.001 0.000 0.228 128 R C 2.512 178.832 176.300 0.033 0.000 1.143 128 R CA 1.423 57.545 56.100 0.037 0.000 0.945 128 R CB -0.402 29.923 30.300 0.042 0.000 0.841 128 R HN 0.585 nan 8.270 nan 0.000 0.429 129 R N 1.197 121.713 120.500 0.027 0.000 2.136 129 R HA -0.202 4.138 4.340 -0.001 0.000 0.242 129 R C 2.119 178.430 176.300 0.019 0.000 1.131 129 R CA 2.001 58.115 56.100 0.023 0.000 0.937 129 R CB -0.547 29.765 30.300 0.021 0.000 0.863 129 R HN 0.183 nan 8.270 nan 0.000 0.435 130 I N 0.234 120.813 120.570 0.015 0.000 2.252 130 I HA -0.208 3.961 4.170 -0.001 0.000 0.245 130 I C 2.576 178.699 176.117 0.011 0.000 1.102 130 I CA 1.231 62.536 61.300 0.009 0.000 1.385 130 I CB -0.232 37.768 38.000 0.001 0.000 1.064 130 I HN 0.218 nan 8.210 nan 0.000 0.414 131 R N 0.710 121.221 120.500 0.017 0.000 2.185 131 R HA -0.158 4.181 4.340 -0.001 0.000 0.247 131 R C 1.305 177.617 176.300 0.020 0.000 1.159 131 R CA 1.142 57.256 56.100 0.023 0.000 0.988 131 R CB -0.439 29.884 30.300 0.039 0.000 0.871 131 R HN 0.571 nan 8.270 nan 0.000 0.458 132 G N 0.258 109.070 108.800 0.020 0.000 2.164 132 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.212 132 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.212 132 G C 0.204 175.117 174.900 0.022 0.000 1.031 132 G CA 0.145 45.256 45.100 0.017 0.000 0.730 132 G HN 0.415 nan 8.290 nan 0.000 0.501 133 E N -1.139 119.080 120.200 0.032 0.000 2.474 133 E HA 0.157 4.506 4.350 -0.001 0.000 0.195 133 E C 2.199 178.821 176.600 0.036 0.000 1.039 133 E CA -0.055 56.369 56.400 0.040 0.000 0.881 133 E CB 0.450 30.190 29.700 0.066 0.000 0.970 133 E HN 0.428 nan 8.360 nan 0.000 0.486 134 R N -0.560 119.958 120.500 0.029 0.000 4.650 134 R HA 0.405 4.745 4.340 -0.001 0.000 0.128 134 R C -0.102 176.210 176.300 0.021 0.000 1.329 134 R CA 0.743 56.859 56.100 0.027 0.000 0.975 134 R CB 0.672 30.988 30.300 0.028 0.000 1.371 134 R HN 0.003 nan 8.270 nan 0.000 0.424 135 A N 0.000 122.831 122.820 0.019 0.000 2.254 135 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 135 A CA 0.000 52.046 52.037 0.015 0.000 0.836 135 A CB 0.000 19.009 19.000 0.015 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486