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 2ou1_1_I DATA FIRST_RESID 4 DATA SEQUENCE EPCVESLVSQ YFQTVTDYGK DLMEKVKSPE LQAEAKSYFE KSKEQLTPLI DATA SEQUENCE KKAGTELVNX LSYFVELGTQ PAT 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 4 E HA 0.000 nan 4.350 nan 0.000 0.000 4 E C 0.000 176.599 176.600 -0.001 0.000 0.000 4 E CA 0.000 56.401 56.400 0.001 0.000 0.000 4 E CB 0.000 29.700 29.700 0.000 0.000 0.000 5 P HA 0.331 nan 4.420 nan 0.000 0.300 5 P C -0.568 176.728 177.300 -0.007 0.000 1.495 5 P CA -0.513 62.584 63.100 -0.005 0.000 1.139 5 P CB 1.041 32.739 31.700 -0.003 0.000 1.029 6 C N 3.325 122.618 119.300 -0.011 0.000 2.996 6 C HA 0.012 4.472 4.460 0.000 0.000 0.419 6 C C 1.884 176.858 174.990 -0.027 0.000 1.081 6 C CA -0.110 58.899 59.018 -0.015 0.000 1.160 6 C CB -1.908 25.823 27.740 -0.015 0.000 1.687 6 C HN 0.559 nan 8.230 nan 0.000 0.575 7 V N 4.779 124.678 119.914 -0.024 0.000 3.305 7 V HA -0.066 4.055 4.120 0.000 0.000 0.269 7 V C 2.080 178.132 176.094 -0.070 0.000 1.157 7 V CA 1.873 64.149 62.300 -0.040 0.000 1.157 7 V CB -0.451 31.365 31.823 -0.013 0.000 0.772 7 V HN 0.883 nan 8.190 nan 0.000 0.498 8 E N 0.443 120.616 120.200 -0.045 0.000 2.463 8 E HA -0.145 4.205 4.350 0.000 0.000 0.201 8 E C 2.190 178.739 176.600 -0.086 0.000 1.045 8 E CA 1.166 57.540 56.400 -0.043 0.000 0.872 8 E CB -0.124 29.573 29.700 -0.005 0.000 0.797 8 E HN 0.870 nan 8.360 nan 0.000 0.538 9 S N 0.780 116.418 115.700 -0.103 0.000 2.387 9 S HA -0.074 4.396 4.470 0.000 0.000 0.226 9 S C 2.038 176.503 174.600 -0.225 0.000 1.026 9 S CA 0.479 58.607 58.200 -0.120 0.000 0.972 9 S CB -0.307 62.839 63.200 -0.090 0.000 0.814 9 S HN 0.184 nan 8.310 nan 0.000 0.477 10 L N 1.107 122.138 121.223 -0.321 0.000 2.131 10 L HA 0.043 4.383 4.340 0.000 0.000 0.206 10 L C 2.644 178.838 176.870 -1.126 0.000 1.087 10 L CA 0.581 55.028 54.840 -0.655 0.000 0.767 10 L CB -0.641 41.096 42.059 -0.536 0.000 0.917 10 L HN 0.217 nan 8.230 nan 0.000 0.441 11 V N 0.090 119.625 119.914 -0.631 0.000 2.343 11 V HA -0.272 3.849 4.120 0.000 0.000 0.247 11 V C 2.735 178.645 176.094 -0.307 0.000 1.051 11 V CA 2.069 64.117 62.300 -0.420 0.000 1.036 11 V CB -0.672 31.120 31.823 -0.052 0.000 0.654 11 V HN 0.623 nan 8.190 nan 0.000 0.451 12 S N -0.089 115.514 115.700 -0.161 0.000 2.383 12 S HA -0.275 4.195 4.470 0.000 0.000 0.227 12 S C 1.909 176.468 174.600 -0.068 0.000 1.026 12 S CA 1.453 59.646 58.200 -0.011 0.000 0.981 12 S CB -0.493 62.700 63.200 -0.011 0.000 0.818 12 S HN 0.682 nan 8.310 nan 0.000 0.472 13 Q N 0.052 119.721 119.800 -0.217 0.000 2.167 13 Q HA -0.024 4.316 4.340 0.000 0.000 0.202 13 Q C 1.846 177.790 176.000 -0.093 0.000 0.970 13 Q CA 1.517 57.222 55.803 -0.164 0.000 0.855 13 Q CB -0.392 28.220 28.738 -0.209 0.000 0.911 13 Q HN 0.792 nan 8.270 nan 0.000 0.438 14 Y N -1.219 118.929 120.300 -0.253 0.000 2.352 14 Y HA -0.168 4.382 4.550 0.000 0.000 0.292 14 Y C 1.547 177.253 175.900 -0.323 0.000 1.136 14 Y CA 0.290 58.166 58.100 -0.373 0.000 1.227 14 Y CB 0.072 38.146 38.460 -0.644 0.000 0.991 14 Y HN 0.117 nan 8.280 nan 0.000 0.545 15 F N -0.967 119.084 119.950 0.169 0.000 2.714 15 F HA -0.013 4.514 4.527 0.000 0.000 0.294 15 F C 2.032 177.878 175.800 0.076 0.000 1.120 15 F CA 0.003 58.075 58.000 0.119 0.000 1.398 15 F CB -0.024 39.030 39.000 0.091 0.000 1.120 15 F HN -0.070 nan 8.300 nan 0.000 0.589 16 Q N 0.190 120.090 119.800 0.167 0.000 2.369 16 Q HA -0.111 4.230 4.340 0.000 0.000 0.206 16 Q C 2.085 178.116 176.000 0.052 0.000 0.963 16 Q CA 1.771 57.628 55.803 0.090 0.000 0.894 16 Q CB -0.148 28.610 28.738 0.034 0.000 0.965 16 Q HN 0.454 nan 8.270 nan 0.000 0.475 17 T N -3.569 111.013 114.554 0.048 0.000 3.035 17 T HA 0.046 4.396 4.350 0.000 0.000 0.259 17 T C 1.861 176.529 174.700 -0.054 0.000 1.078 17 T CA 0.301 62.362 62.100 -0.064 0.000 1.132 17 T CB -0.113 68.700 68.868 -0.093 0.000 0.900 17 T HN -0.021 nan 8.240 nan 0.000 0.480 18 V N 1.874 121.915 119.914 0.210 0.000 2.427 18 V HA -0.108 4.013 4.120 0.000 0.000 0.248 18 V C 3.018 179.280 176.094 0.280 0.000 1.051 18 V CA 2.094 64.650 62.300 0.427 0.000 1.048 18 V CB -1.023 31.055 31.823 0.425 0.000 0.666 18 V HN 0.592 nan 8.190 nan 0.000 0.456 19 T N -0.874 113.780 114.554 0.167 0.000 2.951 19 T HA -0.166 4.185 4.350 0.000 0.000 0.268 19 T C 1.585 176.333 174.700 0.080 0.000 1.073 19 T CA 1.460 63.627 62.100 0.111 0.000 1.134 19 T CB -0.340 68.576 68.868 0.080 0.000 0.884 19 T HN 0.484 nan 8.240 nan 0.000 0.479 20 D N -0.205 120.212 120.400 0.030 0.000 2.144 20 D HA -0.032 4.609 4.640 0.000 0.000 0.200 20 D C 1.663 177.969 176.300 0.009 0.000 0.978 20 D CA 1.042 55.026 54.000 -0.027 0.000 0.833 20 D CB -0.326 40.404 40.800 -0.117 0.000 0.961 20 D HN 0.559 nan 8.370 nan 0.000 0.470 21 Y N 1.116 121.440 120.300 0.039 0.000 2.145 21 Y HA -0.144 4.407 4.550 0.000 0.000 0.286 21 Y C 2.716 178.632 175.900 0.027 0.000 1.145 21 Y CA 1.177 59.296 58.100 0.033 0.000 1.148 21 Y CB -0.366 38.118 38.460 0.040 0.000 0.981 21 Y HN 0.015 nan 8.280 nan 0.000 0.507 22 G N -0.256 108.671 108.800 0.210 0.000 2.432 22 G HA2 -0.217 3.744 3.960 0.000 0.000 0.219 22 G HA3 -0.217 3.744 3.960 0.000 0.000 0.219 22 G C 1.539 176.488 174.900 0.081 0.000 1.135 22 G CA 0.779 45.949 45.100 0.117 0.000 0.767 22 G HN 0.307 nan 8.290 nan 0.000 0.550 23 K N 0.211 120.654 120.400 0.072 0.000 2.103 23 K HA -0.017 4.304 4.320 0.000 0.000 0.204 23 K C 1.963 178.590 176.600 0.044 0.000 1.052 23 K CA 1.041 57.355 56.287 0.046 0.000 0.945 23 K CB -0.006 32.512 32.500 0.031 0.000 0.722 23 K HN 0.145 nan 8.250 nan 0.000 0.443 24 D N 1.091 121.525 120.400 0.057 0.000 2.144 24 D HA -0.104 4.537 4.640 0.000 0.000 0.200 24 D C 1.920 178.254 176.300 0.055 0.000 0.978 24 D CA 0.978 55.010 54.000 0.054 0.000 0.833 24 D CB 0.048 40.891 40.800 0.072 0.000 0.961 24 D HN 0.144 nan 8.370 nan 0.000 0.470 25 L N 0.342 121.605 121.223 0.067 0.000 2.156 25 L HA -0.039 4.302 4.340 0.000 0.000 0.208 25 L C 2.552 179.443 176.870 0.036 0.000 1.095 25 L CA 0.482 55.352 54.840 0.050 0.000 0.770 25 L CB -0.258 41.832 42.059 0.052 0.000 0.914 25 L HN 0.019 nan 8.230 nan 0.000 0.439 26 M N -0.174 119.448 119.600 0.037 0.000 2.254 26 M HA -0.179 4.301 4.480 0.000 0.000 0.265 26 M C 1.923 178.237 176.300 0.023 0.000 1.066 26 M CA 1.648 56.965 55.300 0.028 0.000 1.123 26 M CB 0.091 32.708 32.600 0.029 0.000 1.388 26 M HN 0.199 nan 8.290 nan 0.000 0.425 27 E N 0.040 120.255 120.200 0.024 0.000 2.158 27 E HA -0.149 4.201 4.350 0.000 0.000 0.191 27 E C 1.688 178.297 176.600 0.016 0.000 0.982 27 E CA 0.912 57.323 56.400 0.019 0.000 0.823 27 E CB 0.074 29.785 29.700 0.019 0.000 0.766 27 E HN 0.517 nan 8.360 nan 0.000 0.468 28 K N 0.361 120.773 120.400 0.019 0.000 2.362 28 K HA -0.054 4.266 4.320 0.000 0.000 0.200 28 K C 1.821 178.427 176.600 0.011 0.000 1.046 28 K CA 0.463 56.759 56.287 0.015 0.000 0.952 28 K CB 0.305 32.816 32.500 0.019 0.000 0.753 28 K HN -0.016 nan 8.250 nan 0.000 0.466 29 V N 1.118 121.039 119.914 0.013 0.000 2.374 29 V HA -0.132 3.988 4.120 0.000 0.000 0.241 29 V C 1.740 177.839 176.094 0.008 0.000 1.034 29 V CA 1.280 63.586 62.300 0.010 0.000 1.037 29 V CB -0.165 31.666 31.823 0.013 0.000 0.682 29 V HN 0.183 nan 8.190 nan 0.000 0.463 30 K N 1.170 121.577 120.400 0.011 0.000 2.281 30 K HA -0.158 4.162 4.320 0.000 0.000 0.203 30 K C 2.272 178.876 176.600 0.007 0.000 1.046 30 K CA 1.694 57.988 56.287 0.011 0.000 0.938 30 K CB -0.261 32.246 32.500 0.013 0.000 0.737 30 K HN 0.652 nan 8.250 nan 0.000 0.458 31 S N 1.031 116.734 115.700 0.004 0.000 2.335 31 S HA -0.032 4.439 4.470 0.000 0.000 0.217 31 S C -0.982 173.611 174.600 -0.012 0.000 1.032 31 S CA 0.502 58.701 58.200 -0.002 0.000 0.985 31 S CB -1.339 61.861 63.200 -0.001 0.000 0.896 31 S HN 0.090 nan 8.310 nan 0.000 0.445 32 P HA 0.103 nan 4.420 nan 0.000 0.225 32 P C 1.094 178.369 177.300 -0.041 0.000 1.156 32 P CA 0.810 63.889 63.100 -0.035 0.000 0.787 32 P CB -0.106 31.576 31.700 -0.031 0.000 0.802 33 E N -0.648 119.541 120.200 -0.018 0.000 2.204 33 E HA -0.073 4.277 4.350 0.000 0.000 0.195 33 E C 0.456 177.053 176.600 -0.004 0.000 0.990 33 E CA 0.818 57.214 56.400 -0.007 0.000 0.821 33 E CB -0.123 29.583 29.700 0.009 0.000 0.750 33 E HN 0.286 nan 8.360 nan 0.000 0.477 34 L N 0.327 121.549 121.223 -0.002 0.000 2.725 34 L HA 0.256 4.596 4.340 0.000 0.000 0.270 34 L C 0.206 177.080 176.870 0.005 0.000 1.422 34 L CA -0.091 54.760 54.840 0.019 0.000 0.770 34 L CB 0.775 42.859 42.059 0.041 0.000 1.081 34 L HN 0.007 nan 8.230 nan 0.000 0.527 35 Q N -0.238 119.541 119.800 -0.036 0.000 1.539 35 Q HA 0.110 4.451 4.340 0.000 0.000 0.144 35 Q C 1.494 177.438 176.000 -0.092 0.000 0.491 35 Q CA 0.685 56.463 55.803 -0.041 0.000 0.823 35 Q CB -0.273 28.450 28.738 -0.024 0.000 0.867 35 Q HN 0.268 nan 8.270 nan 0.000 0.182 36 A N 1.314 124.076 122.820 -0.097 0.000 1.870 36 A HA -0.296 4.024 4.320 0.000 0.000 0.219 36 A C 1.589 179.040 177.584 -0.222 0.000 1.286 36 A CA 2.484 54.447 52.037 -0.122 0.000 0.682 36 A CB -0.763 18.180 19.000 -0.096 0.000 0.844 36 A HN 0.627 nan 8.150 nan 0.000 0.460 37 E N -1.903 118.093 120.200 -0.339 0.000 2.330 37 E HA 0.291 4.642 4.350 0.000 0.000 0.200 37 E C 2.230 178.085 176.600 -1.242 0.000 0.922 37 E CA 0.422 56.393 56.400 -0.715 0.000 0.935 37 E CB -0.028 29.322 29.700 -0.584 0.000 0.917 37 E HN 0.553 nan 8.360 nan 0.000 0.491 38 A N 2.058 124.463 122.820 -0.691 0.000 1.948 38 A HA -0.236 4.084 4.320 0.000 0.000 0.220 38 A C 1.953 179.201 177.584 -0.561 0.000 1.177 38 A CA 1.590 53.325 52.037 -0.503 0.000 0.636 38 A CB -0.236 18.665 19.000 -0.166 0.000 0.815 38 A HN 0.019 nan 8.150 nan 0.000 0.449 39 K N -0.210 119.998 120.400 -0.321 0.000 2.211 39 K HA -0.024 4.296 4.320 0.000 0.000 0.201 39 K C 2.263 178.803 176.600 -0.100 0.000 1.052 39 K CA 1.006 57.258 56.287 -0.057 0.000 0.973 39 K CB -0.043 32.514 32.500 0.094 0.000 0.766 39 K HN 0.620 nan 8.250 nan 0.000 0.466 40 S N 0.428 115.986 115.700 -0.237 0.000 2.442 40 S HA -0.148 4.322 4.470 0.000 0.000 0.236 40 S C 1.860 176.432 174.600 -0.046 0.000 1.007 40 S CA 0.685 58.805 58.200 -0.134 0.000 0.965 40 S CB -0.639 62.459 63.200 -0.170 0.000 0.773 40 S HN 0.344 nan 8.310 nan 0.000 0.504 41 Y N 0.541 120.706 120.300 -0.225 0.000 2.200 41 Y HA -0.061 4.489 4.550 0.000 0.000 0.290 41 Y C 2.099 177.889 175.900 -0.184 0.000 1.137 41 Y CA 1.006 58.947 58.100 -0.266 0.000 1.163 41 Y CB -0.463 37.736 38.460 -0.435 0.000 0.988 41 Y HN 0.280 nan 8.280 nan 0.000 0.518 42 F N 0.398 120.443 119.950 0.159 0.000 2.234 42 F HA -0.172 4.356 4.527 0.000 0.000 0.299 42 F C 2.081 177.917 175.800 0.061 0.000 1.087 42 F CA 0.854 58.907 58.000 0.088 0.000 1.340 42 F CB -0.238 38.796 39.000 0.057 0.000 1.031 42 F HN 0.108 nan 8.300 nan 0.000 0.500 43 E N 0.720 121.049 120.200 0.214 0.000 2.006 43 E HA -0.224 4.126 4.350 0.000 0.000 0.192 43 E C 2.037 178.696 176.600 0.099 0.000 0.993 43 E CA 1.066 57.544 56.400 0.130 0.000 0.808 43 E CB -0.262 29.491 29.700 0.089 0.000 0.764 43 E HN 0.248 nan 8.360 nan 0.000 0.449 44 K N 1.005 121.457 120.400 0.087 0.000 2.209 44 K HA -0.131 4.189 4.320 0.000 0.000 0.204 44 K C 2.286 178.923 176.600 0.061 0.000 1.048 44 K CA 1.349 57.676 56.287 0.066 0.000 0.940 44 K CB 0.022 32.559 32.500 0.062 0.000 0.729 44 K HN 0.104 nan 8.250 nan 0.000 0.451 45 S N 0.547 116.295 115.700 0.079 0.000 2.368 45 S HA -0.085 4.385 4.470 0.000 0.000 0.225 45 S C 1.727 176.366 174.600 0.065 0.000 1.030 45 S CA 0.736 58.976 58.200 0.066 0.000 0.999 45 S CB -0.094 63.162 63.200 0.092 0.000 0.844 45 S HN 0.187 nan 8.310 nan 0.000 0.459 46 K N 1.163 121.612 120.400 0.081 0.000 2.305 46 K HA 0.149 4.469 4.320 0.000 0.000 0.199 46 K C 1.554 178.182 176.600 0.046 0.000 1.047 46 K CA 0.682 57.006 56.287 0.062 0.000 0.976 46 K CB -0.190 32.352 32.500 0.070 0.000 0.765 46 K HN 0.602 nan 8.250 nan 0.000 0.474 47 E N 0.599 120.827 120.200 0.047 0.000 2.494 47 E HA -0.057 4.293 4.350 0.000 0.000 0.193 47 E C 0.767 177.383 176.600 0.027 0.000 1.074 47 E CA 0.310 56.731 56.400 0.035 0.000 0.867 47 E CB 0.261 29.983 29.700 0.036 0.000 0.924 47 E HN 0.277 nan 8.360 nan 0.000 0.502 48 Q N -0.730 119.086 119.800 0.027 0.000 2.081 48 Q HA 0.191 4.532 4.340 0.000 0.000 0.220 48 Q C 1.497 177.508 176.000 0.017 0.000 0.775 48 Q CA -0.090 55.724 55.803 0.019 0.000 0.983 48 Q CB 0.764 29.511 28.738 0.016 0.000 1.188 48 Q HN 0.190 nan 8.270 nan 0.000 0.458 49 L N -0.221 121.016 121.223 0.022 0.000 2.298 49 L HA 0.085 4.425 4.340 0.000 0.000 0.209 49 L C 1.634 178.514 176.870 0.017 0.000 1.084 49 L CA 1.049 55.901 54.840 0.020 0.000 0.816 49 L CB 0.442 42.518 42.059 0.027 0.000 0.967 49 L HN 0.100 nan 8.230 nan 0.000 0.460 50 T N 0.112 114.677 114.554 0.018 0.000 2.937 50 T HA 0.042 4.392 4.350 0.000 0.000 0.260 50 T C -0.966 173.742 174.700 0.012 0.000 1.051 50 T CA 0.637 62.746 62.100 0.015 0.000 1.141 50 T CB -0.694 68.184 68.868 0.017 0.000 0.879 50 T HN 0.201 nan 8.240 nan 0.000 0.459 51 P HA 0.050 nan 4.420 nan 0.000 0.229 51 P C 1.416 178.720 177.300 0.006 0.000 1.160 51 P CA 0.567 63.672 63.100 0.009 0.000 0.777 51 P CB -0.300 31.405 31.700 0.010 0.000 0.814 52 L N -4.181 117.046 121.223 0.007 0.000 2.291 52 L HA 0.031 4.371 4.340 0.000 0.000 0.214 52 L C 1.862 178.734 176.870 0.003 0.000 1.120 52 L CA 1.721 56.563 54.840 0.004 0.000 0.799 52 L CB -1.358 40.703 42.059 0.005 0.000 0.925 52 L HN -0.093 nan 8.230 nan 0.000 0.446 53 I N -0.689 119.884 120.570 0.005 0.000 2.494 53 I HA -0.017 4.153 4.170 0.000 0.000 0.250 53 I C 2.170 178.289 176.117 0.004 0.000 1.112 53 I CA 0.500 61.803 61.300 0.005 0.000 1.438 53 I CB -0.146 37.858 38.000 0.007 0.000 1.111 53 I HN 0.107 nan 8.210 nan 0.000 0.431 54 K N 1.351 121.754 120.400 0.005 0.000 2.283 54 K HA -0.117 4.203 4.320 0.000 0.000 0.202 54 K C 1.951 178.552 176.600 0.001 0.000 1.048 54 K CA 0.826 57.116 56.287 0.004 0.000 0.948 54 K CB -0.192 32.311 32.500 0.005 0.000 0.742 54 K HN 0.092 nan 8.250 nan 0.000 0.458 55 K N 0.227 120.627 120.400 0.000 0.000 2.280 55 K HA -0.059 4.261 4.320 0.000 0.000 0.202 55 K C 1.611 178.206 176.600 -0.007 0.000 1.047 55 K CA 1.134 57.419 56.287 -0.004 0.000 0.942 55 K CB -0.056 32.441 32.500 -0.004 0.000 0.739 55 K HN 0.110 nan 8.250 nan 0.000 0.457 56 A N 0.873 123.690 122.820 -0.005 0.000 2.131 56 A HA -0.075 4.246 4.320 0.000 0.000 0.220 56 A C 2.150 179.729 177.584 -0.009 0.000 1.158 56 A CA 1.640 53.674 52.037 -0.006 0.000 0.665 56 A CB -0.812 18.188 19.000 -0.000 0.000 0.795 56 A HN 0.546 nan 8.150 nan 0.000 0.460 57 G N -1.301 107.496 108.800 -0.007 0.000 2.434 57 G HA2 -0.174 3.786 3.960 0.000 0.000 0.214 57 G HA3 -0.174 3.786 3.960 0.000 0.000 0.214 57 G C 1.621 176.511 174.900 -0.016 0.000 1.202 57 G CA 1.524 46.620 45.100 -0.006 0.000 0.788 57 G HN 0.462 nan 8.290 nan 0.000 0.539 58 T N -0.416 114.127 114.554 -0.018 0.000 3.072 58 T HA 0.043 4.393 4.350 0.000 0.000 0.266 58 T C 1.776 176.447 174.700 -0.048 0.000 1.127 58 T CA 1.640 63.724 62.100 -0.026 0.000 1.107 58 T CB -0.051 68.806 68.868 -0.019 0.000 0.910 58 T HN 0.545 nan 8.240 nan 0.000 0.513 59 E N -0.231 119.941 120.200 -0.046 0.000 2.068 59 E HA 0.103 4.454 4.350 0.000 0.000 0.201 59 E C 2.027 178.581 176.600 -0.077 0.000 0.947 59 E CA 0.039 56.403 56.400 -0.061 0.000 0.909 59 E CB -0.206 29.472 29.700 -0.037 0.000 1.015 59 E HN 0.402 nan 8.360 nan 0.000 0.484 60 L N 1.080 122.277 121.223 -0.043 0.000 2.027 60 L HA -0.111 4.229 4.340 0.000 0.000 0.206 60 L C 2.647 179.500 176.870 -0.028 0.000 1.074 60 L CA 0.589 55.413 54.840 -0.027 0.000 0.745 60 L CB -0.319 41.745 42.059 0.007 0.000 0.898 60 L HN 0.151 nan 8.230 nan 0.000 0.433 61 V N -0.279 119.625 119.914 -0.018 0.000 2.392 61 V HA -0.231 3.889 4.120 0.000 0.000 0.249 61 V C 1.211 177.294 176.094 -0.019 0.000 1.059 61 V CA 1.156 63.453 62.300 -0.005 0.000 1.051 61 V CB -0.945 30.879 31.823 0.002 0.000 0.658 61 V HN 0.450 nan 8.190 nan 0.000 0.455 65 S N -0.916 114.839 115.700 0.091 0.000 2.368 65 S HA -0.105 4.365 4.470 0.000 0.000 0.224 65 S C 1.973 176.643 174.600 0.116 0.000 1.029 65 S CA 1.642 59.909 58.200 0.111 0.000 0.988 65 S CB -0.195 63.080 63.200 0.125 0.000 0.838 65 S HN 0.421 nan 8.310 nan 0.000 0.462 66 Y N 0.296 120.484 120.300 -0.188 0.000 2.128 66 Y HA -0.159 4.391 4.550 0.000 0.000 0.284 66 Y C 2.120 177.935 175.900 -0.142 0.000 1.154 66 Y CA 1.777 59.735 58.100 -0.236 0.000 1.149 66 Y CB -0.449 37.755 38.460 -0.426 0.000 0.976 66 Y HN 0.311 nan 8.280 nan 0.000 0.505 67 F N -1.471 118.583 119.950 0.174 0.000 2.186 67 F HA -0.217 4.310 4.527 0.000 0.000 0.299 67 F C 2.234 178.068 175.800 0.057 0.000 1.090 67 F CA 0.516 58.570 58.000 0.091 0.000 1.307 67 F CB -0.608 38.431 39.000 0.065 0.000 1.019 67 F HN -0.171 nan 8.300 nan 0.000 0.489 68 V N 0.205 120.254 119.914 0.226 0.000 2.343 68 V HA -0.259 3.862 4.120 0.000 0.000 0.247 68 V C 2.026 178.168 176.094 0.080 0.000 1.051 68 V CA 1.891 64.268 62.300 0.129 0.000 1.036 68 V CB -0.577 31.304 31.823 0.096 0.000 0.654 68 V HN 0.336 nan 8.190 nan 0.000 0.451 69 E N -0.034 120.199 120.200 0.054 0.000 2.077 69 E HA -0.190 4.160 4.350 0.000 0.000 0.193 69 E C 1.829 178.444 176.600 0.025 0.000 0.989 69 E CA 1.048 57.454 56.400 0.010 0.000 0.800 69 E CB -0.143 29.525 29.700 -0.053 0.000 0.746 69 E HN 0.366 nan 8.360 nan 0.000 0.452 70 L N -0.345 120.913 121.223 0.059 0.000 2.599 70 L HA 0.071 4.412 4.340 0.000 0.000 0.230 70 L C 1.827 178.742 176.870 0.076 0.000 1.141 70 L CA 0.853 55.734 54.840 0.070 0.000 0.877 70 L CB 0.184 42.308 42.059 0.108 0.000 1.009 70 L HN 0.103 nan 8.230 nan 0.000 0.447 71 G N -2.713 106.133 108.800 0.077 0.000 2.848 71 G HA2 0.019 3.980 3.960 0.000 0.000 0.213 71 G HA3 0.019 3.980 3.960 0.000 0.000 0.213 71 G C 1.291 176.215 174.900 0.040 0.000 1.101 71 G CA 0.529 45.665 45.100 0.061 0.000 0.778 71 G HN 0.275 nan 8.290 nan 0.000 0.536 72 T N 0.341 114.917 114.554 0.036 0.000 3.045 72 T HA 0.043 4.393 4.350 0.000 0.000 0.239 72 T C 2.292 177.002 174.700 0.016 0.000 1.008 72 T CA 0.441 62.555 62.100 0.024 0.000 1.143 72 T CB 0.043 68.925 68.868 0.023 0.000 0.894 72 T HN 0.139 nan 8.240 nan 0.000 0.451 73 Q N 0.816 120.624 119.800 0.013 0.000 2.135 73 Q HA -0.067 4.274 4.340 0.000 0.000 0.204 73 Q C -0.602 175.402 176.000 0.007 0.000 0.981 73 Q CA 1.471 57.277 55.803 0.006 0.000 0.856 73 Q CB -1.007 27.731 28.738 -0.001 0.000 0.902 73 Q HN 0.429 nan 8.270 nan 0.000 0.425 74 P HA -0.103 nan 4.420 nan 0.000 0.216 74 P C 0.848 178.153 177.300 0.009 0.000 1.153 74 P CA 1.616 64.722 63.100 0.011 0.000 0.844 74 P CB -0.040 31.669 31.700 0.015 0.000 0.787 75 A N -1.257 121.569 122.820 0.010 0.000 2.015 75 A HA -0.052 4.268 4.320 0.000 0.000 0.219 75 A C 1.534 179.122 177.584 0.006 0.000 1.163 75 A CA 1.329 53.370 52.037 0.008 0.000 0.646 75 A CB -1.574 17.432 19.000 0.009 0.000 0.806 75 A HN 0.155 nan 8.150 nan 0.000 0.448 76 T N 0.000 114.558 114.554 0.006 0.000 3.816 76 T HA 0.000 4.350 4.350 0.000 0.000 0.228 76 T CA 0.000 62.102 62.100 0.004 0.000 1.349 76 T CB 0.000 68.870 68.868 0.003 0.000 0.612 76 T HN 0.000 nan 8.240 nan 0.000 0.658