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 3lz0_1_E DATA FIRST_RESID 39 DATA SEQUENCE HRYRPGTVAL REIRRYQKST ELLIRKLPFQ RLVREIAQDF KTDLRFQSSA DATA SEQUENCE VMALQEASEA YLVALFEDTN LCAIHAKRVT IMPKDIQLAR RIRGERA 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 39 H HA 0.000 nan 4.556 nan 0.000 0.296 39 H C 0.000 175.231 175.328 -0.162 0.000 0.993 39 H CA 0.000 55.967 56.048 -0.135 0.000 1.023 39 H CB 0.000 29.665 29.762 -0.162 0.000 1.292 40 R N 0.054 120.589 120.500 0.059 0.000 2.480 40 R HA 0.511 4.851 4.340 -0.001 0.000 0.306 40 R C -1.637 174.542 176.300 -0.202 0.000 0.958 40 R CA -0.530 55.551 56.100 -0.032 0.000 0.861 40 R CB 0.816 31.107 30.300 -0.016 0.000 1.171 40 R HN 0.586 nan 8.270 nan 0.000 0.445 41 Y N 2.908 123.210 120.300 0.003 0.000 2.335 41 Y HA 0.273 4.823 4.550 -0.001 0.000 0.331 41 Y C 0.700 176.577 175.900 -0.038 0.000 1.094 41 Y CA -0.259 57.818 58.100 -0.038 0.000 1.253 41 Y CB 0.982 39.450 38.460 0.013 0.000 1.203 41 Y HN 0.272 nan 8.280 nan 0.000 0.508 42 R N 5.181 125.754 120.500 0.123 0.000 2.502 42 R HA 0.042 4.382 4.340 -0.001 0.000 0.292 42 R C -2.402 173.935 176.300 0.061 0.000 0.998 42 R CA -1.602 54.532 56.100 0.057 0.000 1.056 42 R CB -0.376 29.943 30.300 0.032 0.000 0.939 42 R HN 0.386 nan 8.270 nan 0.000 0.411 43 P HA -0.158 nan 4.420 nan 0.000 0.252 43 P C 0.684 177.995 177.300 0.019 0.000 1.147 43 P CA 1.243 64.360 63.100 0.029 0.000 0.779 43 P CB 0.180 31.891 31.700 0.019 0.000 0.733 44 G N 2.611 111.419 108.800 0.013 0.000 2.192 44 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.193 44 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.193 44 G C 0.872 175.766 174.900 -0.011 0.000 0.999 44 G CA 0.299 45.399 45.100 0.000 0.000 0.659 44 G HN 0.447 nan 8.290 nan 0.000 0.503 45 T N 0.533 115.079 114.554 -0.013 0.000 3.044 45 T HA 0.179 4.529 4.350 -0.001 0.000 0.255 45 T C 2.382 177.012 174.700 -0.117 0.000 1.073 45 T CA 1.324 63.395 62.100 -0.048 0.000 1.125 45 T CB 0.319 69.178 68.868 -0.015 0.000 0.908 45 T HN 0.306 nan 8.240 nan 0.000 0.480 46 V N 1.724 121.571 119.914 -0.111 0.000 2.719 46 V HA 0.045 4.165 4.120 -0.001 0.000 0.252 46 V C 2.895 178.950 176.094 -0.065 0.000 1.065 46 V CA 1.110 63.335 62.300 -0.126 0.000 1.086 46 V CB -1.240 30.530 31.823 -0.088 0.000 0.700 46 V HN 0.473 nan 8.190 nan 0.000 0.467 47 A N 0.831 123.628 122.820 -0.037 0.000 1.851 47 A HA -0.205 4.115 4.320 -0.001 0.000 0.216 47 A C 2.229 179.800 177.584 -0.021 0.000 1.195 47 A CA 2.128 54.153 52.037 -0.019 0.000 0.622 47 A CB -0.700 18.290 19.000 -0.017 0.000 0.831 47 A HN 0.470 nan 8.150 nan 0.000 0.444 48 L N -1.048 120.156 121.223 -0.032 0.000 2.042 48 L HA -0.230 4.110 4.340 -0.001 0.000 0.210 48 L C 2.898 179.742 176.870 -0.043 0.000 1.076 48 L CA 1.704 56.525 54.840 -0.031 0.000 0.749 48 L CB -0.465 41.574 42.059 -0.033 0.000 0.893 48 L HN 0.343 nan 8.230 nan 0.000 0.432 49 R N -0.173 120.284 120.500 -0.072 0.000 2.081 49 R HA -0.177 4.162 4.340 -0.001 0.000 0.235 49 R C 2.208 178.457 176.300 -0.085 0.000 1.131 49 R CA 1.565 57.609 56.100 -0.093 0.000 0.960 49 R CB -0.274 29.940 30.300 -0.143 0.000 0.856 49 R HN 0.509 nan 8.270 nan 0.000 0.436 50 E N 0.346 120.516 120.200 -0.051 0.000 2.072 50 E HA -0.151 4.199 4.350 -0.001 0.000 0.191 50 E C 2.077 178.715 176.600 0.064 0.000 0.985 50 E CA 0.951 57.344 56.400 -0.011 0.000 0.801 50 E CB -0.103 29.662 29.700 0.109 0.000 0.750 50 E HN 0.287 nan 8.360 nan 0.000 0.452 51 I N 1.089 121.698 120.570 0.065 0.000 2.113 51 I HA -0.373 3.797 4.170 -0.001 0.000 0.242 51 I C 2.512 178.653 176.117 0.039 0.000 1.064 51 I CA 1.439 62.783 61.300 0.073 0.000 1.320 51 I CB -0.341 37.674 38.000 0.025 0.000 1.028 51 I HN 0.076 nan 8.210 nan 0.000 0.406 52 R N 0.204 120.696 120.500 -0.014 0.000 2.103 52 R HA -0.234 4.106 4.340 -0.001 0.000 0.242 52 R C 2.439 178.698 176.300 -0.068 0.000 1.142 52 R CA 1.750 57.829 56.100 -0.036 0.000 0.960 52 R CB -0.590 29.680 30.300 -0.051 0.000 0.858 52 R HN 0.425 nan 8.270 nan 0.000 0.439 53 R N 0.323 120.736 120.500 -0.146 0.000 2.096 53 R HA -0.160 4.179 4.340 -0.001 0.000 0.235 53 R C 1.553 177.676 176.300 -0.296 0.000 1.127 53 R CA 1.582 57.518 56.100 -0.274 0.000 0.968 53 R CB -0.170 29.861 30.300 -0.449 0.000 0.861 53 R HN 0.319 nan 8.270 nan 0.000 0.440 54 Y N 0.409 120.689 120.300 -0.032 0.000 2.397 54 Y HA 0.036 4.586 4.550 -0.001 0.000 0.292 54 Y C 2.380 178.266 175.900 -0.024 0.000 1.115 54 Y CA 0.664 58.746 58.100 -0.030 0.000 1.208 54 Y CB 0.251 38.688 38.460 -0.037 0.000 1.046 54 Y HN 0.134 nan 8.280 nan 0.000 0.552 55 Q N 0.210 120.077 119.800 0.111 0.000 2.297 55 Q HA -0.134 4.206 4.340 -0.001 0.000 0.204 55 Q C 1.676 177.694 176.000 0.029 0.000 0.962 55 Q CA 0.933 56.772 55.803 0.060 0.000 0.879 55 Q CB -0.041 28.721 28.738 0.039 0.000 0.947 55 Q HN 0.413 nan 8.270 nan 0.000 0.462 56 K N 0.663 121.068 120.400 0.007 0.000 2.365 56 K HA 0.003 4.323 4.320 -0.001 0.000 0.197 56 K C 0.807 177.404 176.600 -0.004 0.000 1.042 56 K CA 0.359 56.640 56.287 -0.010 0.000 0.987 56 K CB 0.448 32.926 32.500 -0.036 0.000 0.779 56 K HN 0.086 nan 8.250 nan 0.000 0.484 57 S N -0.912 114.795 115.700 0.012 0.000 2.681 57 S HA 0.219 4.689 4.470 -0.001 0.000 0.299 57 S C 0.597 175.224 174.600 0.045 0.000 1.113 57 S CA -0.527 57.686 58.200 0.023 0.000 1.013 57 S CB 1.796 65.010 63.200 0.022 0.000 1.076 57 S HN 0.135 nan 8.310 nan 0.000 0.534 58 T N -2.130 112.444 114.554 0.033 0.000 3.091 58 T HA 0.291 4.640 4.350 -0.001 0.000 0.277 58 T C -0.203 174.511 174.700 0.024 0.000 0.996 58 T CA -0.382 61.735 62.100 0.028 0.000 0.897 58 T CB -0.539 68.338 68.868 0.015 0.000 1.109 58 T HN 0.759 nan 8.240 nan 0.000 0.534 59 E N 2.007 122.227 120.200 0.034 0.000 2.383 59 E HA 0.506 4.855 4.350 -0.001 0.000 0.264 59 E C -0.264 176.347 176.600 0.017 0.000 1.050 59 E CA -0.707 55.708 56.400 0.024 0.000 0.896 59 E CB 0.469 30.188 29.700 0.031 0.000 0.982 59 E HN 0.338 nan 8.360 nan 0.000 0.424 60 L N 2.456 123.670 121.223 -0.015 0.000 2.439 60 L HA 0.080 4.420 4.340 -0.001 0.000 0.269 60 L C 0.803 177.643 176.870 -0.050 0.000 1.179 60 L CA -0.186 54.623 54.840 -0.052 0.000 0.828 60 L CB 0.265 42.267 42.059 -0.095 0.000 1.106 60 L HN 0.632 nan 8.230 nan 0.000 0.467 61 L N 2.939 124.114 121.223 -0.080 0.000 2.638 61 L HA 0.294 4.634 4.340 -0.001 0.000 0.232 61 L C 0.304 177.127 176.870 -0.078 0.000 1.099 61 L CA 0.094 54.880 54.840 -0.089 0.000 0.883 61 L CB 0.336 42.299 42.059 -0.161 0.000 1.136 61 L HN 0.475 nan 8.230 nan 0.000 0.492 62 I N 0.649 121.167 120.570 -0.087 0.000 2.315 62 I HA 0.197 4.366 4.170 -0.001 0.000 0.291 62 I C 0.305 176.395 176.117 -0.045 0.000 1.006 62 I CA -0.465 60.806 61.300 -0.049 0.000 1.265 62 I CB 1.143 39.121 38.000 -0.037 0.000 1.387 62 I HN 0.036 nan 8.210 nan 0.000 0.475 63 R N 5.402 125.902 120.500 -0.000 0.000 2.585 63 R HA 0.035 4.374 4.340 -0.001 0.000 0.275 63 R C 1.037 177.361 176.300 0.040 0.000 1.018 63 R CA -0.048 56.059 56.100 0.012 0.000 1.072 63 R CB 0.539 30.852 30.300 0.022 0.000 0.953 63 R HN 0.554 nan 8.270 nan 0.000 0.419 64 K N 1.748 122.166 120.400 0.029 0.000 2.063 64 K HA -0.220 4.100 4.320 -0.001 0.000 0.208 64 K C 1.813 178.482 176.600 0.115 0.000 1.048 64 K CA 1.323 57.645 56.287 0.059 0.000 0.928 64 K CB -0.161 32.358 32.500 0.032 0.000 0.713 64 K HN 0.406 nan 8.250 nan 0.000 0.442 65 L N 0.891 122.158 121.223 0.074 0.000 2.072 65 L HA -0.051 4.289 4.340 -0.001 0.000 0.205 65 L C -1.181 175.722 176.870 0.054 0.000 1.079 65 L CA 1.284 56.158 54.840 0.056 0.000 0.752 65 L CB -0.675 41.404 42.059 0.033 0.000 0.906 65 L HN 0.024 nan 8.230 nan 0.000 0.436 66 P HA -0.241 nan 4.420 nan 0.000 0.215 66 P C 1.617 178.950 177.300 0.056 0.000 1.157 66 P CA 1.551 64.682 63.100 0.051 0.000 0.874 66 P CB -0.194 31.545 31.700 0.065 0.000 0.790 67 F N 0.557 120.490 119.950 -0.029 0.000 2.065 67 F HA -0.246 4.281 4.527 -0.001 0.000 0.298 67 F C 2.553 178.311 175.800 -0.069 0.000 1.112 67 F CA 1.806 59.782 58.000 -0.040 0.000 1.212 67 F CB -0.832 38.148 39.000 -0.033 0.000 0.975 67 F HN -0.108 nan 8.300 nan 0.000 0.476 68 Q N 0.081 119.930 119.800 0.082 0.000 2.096 68 Q HA -0.250 4.090 4.340 -0.001 0.000 0.204 68 Q C 2.455 178.355 176.000 -0.167 0.000 0.982 68 Q CA 1.786 57.556 55.803 -0.056 0.000 0.850 68 Q CB -0.194 28.550 28.738 0.011 0.000 0.901 68 Q HN 0.426 nan 8.270 nan 0.000 0.422 69 R N -0.156 120.282 120.500 -0.104 0.000 2.115 69 R HA -0.131 4.209 4.340 -0.001 0.000 0.230 69 R C 2.348 178.560 176.300 -0.148 0.000 1.111 69 R CA 0.897 56.937 56.100 -0.101 0.000 0.976 69 R CB -0.208 30.062 30.300 -0.050 0.000 0.870 69 R HN 0.241 nan 8.270 nan 0.000 0.445 70 L N 0.588 121.689 121.223 -0.204 0.000 2.083 70 L HA -0.134 4.206 4.340 -0.001 0.000 0.209 70 L C 1.902 178.590 176.870 -0.303 0.000 1.083 70 L CA 1.555 56.250 54.840 -0.242 0.000 0.752 70 L CB -0.219 41.668 42.059 -0.287 0.000 0.899 70 L HN -0.106 nan 8.230 nan 0.000 0.433 71 V N -0.028 119.620 119.914 -0.443 0.000 2.307 71 V HA -0.261 3.858 4.120 -0.001 0.000 0.245 71 V C 2.679 178.572 176.094 -0.334 0.000 1.045 71 V CA 2.119 64.143 62.300 -0.461 0.000 1.024 71 V CB -0.805 30.646 31.823 -0.620 0.000 0.651 71 V HN 0.440 nan 8.190 nan 0.000 0.449 72 R N -0.090 120.222 120.500 -0.313 0.000 2.081 72 R HA -0.193 4.146 4.340 -0.001 0.000 0.235 72 R C 2.417 178.709 176.300 -0.014 0.000 1.131 72 R CA 1.695 57.722 56.100 -0.122 0.000 0.960 72 R CB -0.444 29.811 30.300 -0.075 0.000 0.856 72 R HN 0.612 nan 8.270 nan 0.000 0.436 73 E N 1.182 121.348 120.200 -0.057 0.000 2.049 73 E HA -0.228 4.122 4.350 -0.001 0.000 0.198 73 E C 1.997 178.590 176.600 -0.013 0.000 1.007 73 E CA 1.509 57.888 56.400 -0.035 0.000 0.809 73 E CB -0.065 29.600 29.700 -0.058 0.000 0.749 73 E HN 0.311 nan 8.360 nan 0.000 0.450 74 I N 0.593 121.154 120.570 -0.014 0.000 2.286 74 I HA -0.245 3.924 4.170 -0.001 0.000 0.248 74 I C 2.555 178.786 176.117 0.189 0.000 1.115 74 I CA 0.956 62.284 61.300 0.047 0.000 1.392 74 I CB -0.328 37.699 38.000 0.046 0.000 1.065 74 I HN 0.144 nan 8.210 nan 0.000 0.418 75 A N 0.105 123.062 122.820 0.228 0.000 1.929 75 A HA -0.227 4.092 4.320 -0.001 0.000 0.216 75 A C 2.232 179.977 177.584 0.268 0.000 1.176 75 A CA 1.312 53.573 52.037 0.373 0.000 0.628 75 A CB -0.506 18.778 19.000 0.473 0.000 0.816 75 A HN 0.356 nan 8.150 nan 0.000 0.444 76 Q N 0.740 120.632 119.800 0.153 0.000 2.152 76 Q HA -0.227 4.112 4.340 -0.001 0.000 0.206 76 Q C 0.980 176.990 176.000 0.017 0.000 0.985 76 Q CA 2.268 58.118 55.803 0.079 0.000 0.863 76 Q CB -0.527 28.237 28.738 0.043 0.000 0.904 76 Q HN 0.617 nan 8.270 nan 0.000 0.422 77 D N -1.271 119.092 120.400 -0.061 0.000 2.309 77 D HA -0.111 4.528 4.640 -0.001 0.000 0.212 77 D C 0.766 176.854 176.300 -0.352 0.000 0.968 77 D CA 0.822 54.677 54.000 -0.242 0.000 0.882 77 D CB -0.054 40.516 40.800 -0.384 0.000 0.918 77 D HN 0.343 nan 8.370 nan 0.000 0.503 78 F N -0.375 119.581 119.950 0.010 0.000 2.602 78 F HA 0.290 4.816 4.527 -0.001 0.000 0.284 78 F C 1.151 176.951 175.800 0.000 0.000 1.111 78 F CA 0.179 58.182 58.000 0.005 0.000 1.405 78 F CB 0.623 39.628 39.000 0.009 0.000 1.121 78 F HN -0.338 nan 8.300 nan 0.000 0.603 79 K N 0.349 120.853 120.400 0.174 0.000 2.557 79 K HA 0.244 4.564 4.320 -0.001 0.000 0.261 79 K C -0.868 175.768 176.600 0.060 0.000 0.932 79 K CA -0.206 56.135 56.287 0.088 0.000 0.829 79 K CB 1.912 34.452 32.500 0.067 0.000 1.358 79 K HN 0.082 nan 8.250 nan 0.000 0.430 80 T N -0.677 113.897 114.554 0.034 0.000 2.899 80 T HA 0.251 4.600 4.350 -0.001 0.000 0.284 80 T C 0.119 174.830 174.700 0.019 0.000 1.004 80 T CA -0.138 61.977 62.100 0.026 0.000 1.043 80 T CB 0.857 69.734 68.868 0.014 0.000 1.013 80 T HN 0.661 nan 8.240 nan 0.000 0.518 81 D N -0.017 120.396 120.400 0.022 0.000 2.812 81 D HA -0.140 4.500 4.640 -0.001 0.000 0.237 81 D C -0.986 175.316 176.300 0.004 0.000 1.162 81 D CA 0.525 54.534 54.000 0.015 0.000 0.740 81 D CB -1.391 39.413 40.800 0.007 0.000 1.000 81 D HN 0.644 nan 8.370 nan 0.000 0.416 82 L N 1.002 122.233 121.223 0.014 0.000 2.333 82 L HA 0.649 4.988 4.340 -0.001 0.000 0.269 82 L C 0.764 177.625 176.870 -0.016 0.000 1.010 82 L CA -1.006 53.811 54.840 -0.037 0.000 0.818 82 L CB 1.829 43.846 42.059 -0.070 0.000 1.306 82 L HN 0.004 nan 8.230 nan 0.000 0.430 83 R N 1.407 121.846 120.500 -0.101 0.000 2.740 83 R HA 0.614 4.953 4.340 -0.001 0.000 0.282 83 R C -1.612 174.592 176.300 -0.161 0.000 0.969 83 R CA -0.559 55.524 56.100 -0.028 0.000 0.918 83 R CB 2.142 32.434 30.300 -0.012 0.000 1.175 83 R HN 0.247 nan 8.270 nan 0.000 0.464 84 F N 0.949 120.906 119.950 0.012 0.000 2.495 84 F HA 0.302 4.829 4.527 -0.000 0.000 0.327 84 F C 0.421 176.231 175.800 0.016 0.000 1.103 84 F CA -0.669 57.339 58.000 0.014 0.000 0.949 84 F CB 2.058 41.069 39.000 0.018 0.000 1.142 84 F HN 0.223 nan 8.300 nan 0.000 0.457 85 Q N 1.193 121.094 119.800 0.169 0.000 2.332 85 Q HA 0.100 4.440 4.340 -0.001 0.000 0.263 85 Q C 1.219 177.306 176.000 0.146 0.000 0.979 85 Q CA 0.147 56.022 55.803 0.120 0.000 0.885 85 Q CB 1.175 29.956 28.738 0.073 0.000 1.218 85 Q HN 0.885 nan 8.270 nan 0.000 0.405 86 S N 0.604 116.365 115.700 0.102 0.000 2.400 86 S HA -0.230 4.240 4.470 -0.001 0.000 0.232 86 S C 1.904 176.551 174.600 0.077 0.000 1.025 86 S CA 1.507 59.758 58.200 0.085 0.000 0.993 86 S CB -0.296 62.940 63.200 0.059 0.000 0.808 86 S HN 0.717 nan 8.310 nan 0.000 0.478 87 S N 2.317 118.059 115.700 0.070 0.000 2.423 87 S HA 0.188 4.658 4.470 -0.001 0.000 0.231 87 S C 2.026 176.675 174.600 0.081 0.000 1.014 87 S CA 0.654 58.890 58.200 0.061 0.000 0.965 87 S CB -0.769 62.459 63.200 0.046 0.000 0.785 87 S HN 0.782 nan 8.310 nan 0.000 0.495 88 A N 1.210 124.101 122.820 0.117 0.000 1.969 88 A HA 0.153 4.473 4.320 -0.001 0.000 0.218 88 A C 2.315 180.004 177.584 0.175 0.000 1.169 88 A CA 1.435 53.568 52.037 0.161 0.000 0.635 88 A CB -0.810 18.329 19.000 0.232 0.000 0.810 88 A HN 0.483 nan 8.150 nan 0.000 0.445 89 V N -0.240 119.763 119.914 0.148 0.000 2.407 89 V HA -0.207 3.912 4.120 -0.001 0.000 0.245 89 V C 2.592 178.760 176.094 0.124 0.000 1.041 89 V CA 1.701 64.067 62.300 0.109 0.000 1.040 89 V CB -0.699 31.157 31.823 0.055 0.000 0.671 89 V HN 0.445 nan 8.190 nan 0.000 0.455 90 M N 0.731 120.377 119.600 0.075 0.000 2.065 90 M HA -0.144 4.336 4.480 -0.001 0.000 0.259 90 M C 2.454 178.771 176.300 0.028 0.000 1.069 90 M CA 2.231 57.548 55.300 0.029 0.000 1.110 90 M CB -1.916 30.696 32.600 0.019 0.000 1.328 90 M HN 0.363 nan 8.290 nan 0.000 0.405 91 A N 0.528 123.379 122.820 0.052 0.000 1.869 91 A HA -0.204 4.115 4.320 -0.001 0.000 0.218 91 A C 2.425 180.046 177.584 0.062 0.000 1.203 91 A CA 1.994 54.061 52.037 0.050 0.000 0.638 91 A CB -1.216 17.818 19.000 0.058 0.000 0.831 91 A HN 0.485 nan 8.150 nan 0.000 0.450 92 L N -1.113 120.174 121.223 0.106 0.000 2.013 92 L HA -0.317 4.022 4.340 -0.001 0.000 0.212 92 L C 2.962 179.933 176.870 0.168 0.000 1.073 92 L CA 2.181 57.114 54.840 0.155 0.000 0.753 92 L CB -0.556 41.626 42.059 0.204 0.000 0.890 92 L HN 0.668 nan 8.230 nan 0.000 0.432 93 Q N -0.218 119.627 119.800 0.076 0.000 2.030 93 Q HA -0.243 4.097 4.340 -0.001 0.000 0.204 93 Q C 2.139 178.015 176.000 -0.207 0.000 0.986 93 Q CA 1.762 57.353 55.803 -0.353 0.000 0.843 93 Q CB 0.034 28.438 28.738 -0.557 0.000 0.904 93 Q HN 0.372 nan 8.270 nan 0.000 0.420 94 E N 0.287 120.431 120.200 -0.094 0.000 2.038 94 E HA -0.237 4.112 4.350 -0.001 0.000 0.195 94 E C 2.008 178.607 176.600 -0.002 0.000 1.000 94 E CA 1.313 57.685 56.400 -0.047 0.000 0.803 94 E CB -0.567 29.123 29.700 -0.018 0.000 0.750 94 E HN 0.534 nan 8.360 nan 0.000 0.448 95 A N 1.222 124.056 122.820 0.024 0.000 1.948 95 A HA -0.200 4.119 4.320 -0.001 0.000 0.220 95 A C 2.505 180.138 177.584 0.081 0.000 1.177 95 A CA 2.146 54.213 52.037 0.050 0.000 0.636 95 A CB -0.477 18.547 19.000 0.041 0.000 0.815 95 A HN 0.207 nan 8.150 nan 0.000 0.449 96 S N -0.462 115.286 115.700 0.080 0.000 2.348 96 S HA -0.097 4.372 4.470 -0.001 0.000 0.219 96 S C 1.865 176.563 174.600 0.164 0.000 1.033 96 S CA 1.143 59.418 58.200 0.125 0.000 0.974 96 S CB -0.329 62.994 63.200 0.205 0.000 0.868 96 S HN 0.690 nan 8.310 nan 0.000 0.459 97 E N 1.836 122.072 120.200 0.060 0.000 2.012 97 E HA -0.159 4.190 4.350 -0.001 0.000 0.197 97 E C 2.476 179.128 176.600 0.087 0.000 1.007 97 E CA 1.078 57.509 56.400 0.051 0.000 0.816 97 E CB -0.441 29.235 29.700 -0.040 0.000 0.762 97 E HN 0.452 nan 8.360 nan 0.000 0.451 98 A N 1.315 124.174 122.820 0.065 0.000 1.954 98 A HA -0.292 4.027 4.320 -0.001 0.000 0.222 98 A C 2.115 179.750 177.584 0.086 0.000 1.199 98 A CA 2.203 54.279 52.037 0.065 0.000 0.657 98 A CB -1.173 17.861 19.000 0.057 0.000 0.823 98 A HN 0.522 nan 8.150 nan 0.000 0.463 99 Y N 0.001 120.304 120.300 0.005 0.000 2.181 99 Y HA -0.099 4.451 4.550 -0.001 0.000 0.288 99 Y C 1.919 177.805 175.900 -0.023 0.000 1.146 99 Y CA 1.908 60.005 58.100 -0.006 0.000 1.164 99 Y CB -0.218 38.240 38.460 -0.004 0.000 0.982 99 Y HN 0.219 nan 8.280 nan 0.000 0.515 100 L N -1.083 120.159 121.223 0.032 0.000 2.156 100 L HA -0.137 4.202 4.340 -0.001 0.000 0.208 100 L C 2.225 179.057 176.870 -0.063 0.000 1.095 100 L CA 0.565 55.351 54.840 -0.090 0.000 0.770 100 L CB -0.390 41.759 42.059 0.150 0.000 0.914 100 L HN 0.166 nan 8.230 nan 0.000 0.439 101 V N -0.093 119.856 119.914 0.059 0.000 2.255 101 V HA -0.227 3.892 4.120 -0.001 0.000 0.243 101 V C 2.752 178.866 176.094 0.034 0.000 1.038 101 V CA 1.605 63.983 62.300 0.130 0.000 1.008 101 V CB -0.923 30.945 31.823 0.075 0.000 0.645 101 V HN 0.446 nan 8.190 nan 0.000 0.449 102 A N 0.163 122.953 122.820 -0.049 0.000 1.894 102 A HA -0.340 3.980 4.320 -0.001 0.000 0.220 102 A C 2.220 179.701 177.584 -0.171 0.000 1.237 102 A CA 2.762 54.738 52.037 -0.102 0.000 0.660 102 A CB -0.956 17.965 19.000 -0.133 0.000 0.835 102 A HN 0.466 nan 8.150 nan 0.000 0.461 103 L N -1.571 119.441 121.223 -0.351 0.000 2.042 103 L HA -0.132 4.208 4.340 -0.001 0.000 0.210 103 L C 2.346 179.034 176.870 -0.304 0.000 1.076 103 L CA 2.078 56.658 54.840 -0.434 0.000 0.749 103 L CB -0.639 40.998 42.059 -0.702 0.000 0.893 103 L HN 0.441 nan 8.230 nan 0.000 0.432 104 F N -0.063 119.816 119.950 -0.118 0.000 2.102 104 F HA -0.233 4.293 4.527 -0.001 0.000 0.298 104 F C 2.428 178.193 175.800 -0.058 0.000 1.105 104 F CA 1.520 59.477 58.000 -0.072 0.000 1.239 104 F CB -0.417 38.548 39.000 -0.059 0.000 0.991 104 F HN 0.137 nan 8.300 nan 0.000 0.474 105 E N 0.445 120.717 120.200 0.120 0.000 2.082 105 E HA -0.293 4.057 4.350 -0.001 0.000 0.215 105 E C 1.803 178.415 176.600 0.021 0.000 1.048 105 E CA 2.020 58.450 56.400 0.050 0.000 0.869 105 E CB -0.219 29.490 29.700 0.015 0.000 0.773 105 E HN 0.399 nan 8.360 nan 0.000 0.466 106 D N -0.569 119.817 120.400 -0.023 0.000 2.178 106 D HA -0.094 4.546 4.640 -0.001 0.000 0.202 106 D C 1.950 178.236 176.300 -0.024 0.000 0.974 106 D CA 1.077 55.056 54.000 -0.035 0.000 0.841 106 D CB -0.500 40.258 40.800 -0.070 0.000 0.953 106 D HN 0.169 nan 8.370 nan 0.000 0.478 107 T N 1.326 115.867 114.554 -0.021 0.000 2.643 107 T HA -0.186 4.164 4.350 -0.001 0.000 0.264 107 T C 1.758 176.484 174.700 0.045 0.000 1.045 107 T CA 1.439 63.541 62.100 0.005 0.000 1.155 107 T CB -0.453 68.431 68.868 0.026 0.000 0.863 107 T HN 0.052 nan 8.240 nan 0.000 0.420 108 N N 1.016 119.761 118.700 0.076 0.000 2.132 108 N HA -0.096 4.644 4.740 -0.001 0.000 0.191 108 N C 1.649 177.188 175.510 0.050 0.000 1.015 108 N CA 1.170 54.261 53.050 0.067 0.000 0.864 108 N CB -0.560 37.968 38.487 0.068 0.000 1.006 108 N HN 0.351 nan 8.380 nan 0.000 0.430 109 L N -0.694 120.552 121.223 0.040 0.000 2.093 109 L HA -0.160 4.180 4.340 -0.001 0.000 0.208 109 L C 2.511 179.420 176.870 0.064 0.000 1.085 109 L CA 0.855 55.721 54.840 0.043 0.000 0.755 109 L CB -0.403 41.670 42.059 0.025 0.000 0.904 109 L HN 0.263 nan 8.230 nan 0.000 0.435 110 C N -0.570 118.756 119.300 0.043 0.000 2.429 110 C HA -0.127 4.333 4.460 -0.001 0.000 0.277 110 C C 3.126 178.171 174.990 0.092 0.000 1.262 110 C CA 0.429 59.481 59.018 0.056 0.000 1.733 110 C CB -1.238 26.509 27.740 0.013 0.000 2.010 110 C HN 0.623 nan 8.230 nan 0.000 0.483 111 A N 0.964 123.823 122.820 0.066 0.000 1.869 111 A HA -0.237 4.083 4.320 -0.001 0.000 0.218 111 A C 2.008 179.629 177.584 0.061 0.000 1.203 111 A CA 2.184 54.256 52.037 0.059 0.000 0.638 111 A CB -0.798 18.233 19.000 0.050 0.000 0.831 111 A HN 0.579 nan 8.150 nan 0.000 0.450 112 I N -1.500 119.107 120.570 0.061 0.000 2.264 112 I HA -0.307 3.863 4.170 -0.001 0.000 0.248 112 I C 2.438 178.591 176.117 0.061 0.000 1.111 112 I CA 1.927 63.257 61.300 0.051 0.000 1.382 112 I CB -0.416 37.612 38.000 0.046 0.000 1.060 112 I HN 0.600 nan 8.210 nan 0.000 0.418 113 H N 0.764 119.838 119.070 0.006 0.000 2.457 113 H HA -0.053 4.503 4.556 -0.001 0.000 0.297 113 H C 1.764 177.095 175.328 0.004 0.000 1.092 113 H CA 1.369 57.420 56.048 0.004 0.000 1.309 113 H CB 0.140 29.904 29.762 0.003 0.000 1.382 113 H HN 0.324 nan 8.280 nan 0.000 0.535 114 A N 0.226 123.083 122.820 0.060 0.000 2.532 114 A HA 0.167 4.487 4.320 -0.001 0.000 0.273 114 A C 0.576 178.152 177.584 -0.013 0.000 1.342 114 A CA -0.026 52.023 52.037 0.020 0.000 0.929 114 A CB -0.169 18.868 19.000 0.060 0.000 1.051 114 A HN 0.428 nan 8.150 nan 0.000 0.521 115 K N -0.636 119.742 120.400 -0.037 0.000 3.104 115 K HA -0.211 4.109 4.320 -0.001 0.000 0.285 115 K C 0.154 176.750 176.600 -0.007 0.000 1.136 115 K CA 1.189 57.459 56.287 -0.029 0.000 0.842 115 K CB -1.391 31.086 32.500 -0.037 0.000 1.217 115 K HN 0.717 nan 8.250 nan 0.000 0.467 116 R N -0.432 120.071 120.500 0.006 0.000 2.541 116 R HA 0.473 4.813 4.340 -0.001 0.000 0.254 116 R C 1.330 177.639 176.300 0.014 0.000 1.130 116 R CA -0.455 55.652 56.100 0.012 0.000 1.152 116 R CB 0.938 31.250 30.300 0.020 0.000 1.222 116 R HN -0.052 nan 8.270 nan 0.000 0.579 117 V N -0.090 119.833 119.914 0.014 0.000 3.392 117 V HA 0.058 4.178 4.120 -0.001 0.000 0.285 117 V C -0.584 175.519 176.094 0.014 0.000 1.582 117 V CA 0.507 62.815 62.300 0.013 0.000 1.034 117 V CB 1.550 33.377 31.823 0.007 0.000 0.846 117 V HN 0.765 nan 8.190 nan 0.000 0.431 118 T N 3.412 117.976 114.554 0.018 0.000 2.771 118 T HA 0.567 4.917 4.350 -0.001 0.000 0.281 118 T C -0.055 174.664 174.700 0.032 0.000 0.982 118 T CA -0.115 61.997 62.100 0.020 0.000 0.978 118 T CB 1.476 70.354 68.868 0.017 0.000 0.930 118 T HN 0.351 nan 8.240 nan 0.000 0.447 119 I N 1.175 121.770 120.570 0.042 0.000 2.638 119 I HA 0.619 4.788 4.170 -0.001 0.000 0.286 119 I C -0.318 175.836 176.117 0.062 0.000 1.088 119 I CA -0.398 60.941 61.300 0.065 0.000 1.397 119 I CB 0.448 38.514 38.000 0.110 0.000 1.414 119 I HN 0.503 nan 8.210 nan 0.000 0.566 120 M N 4.788 124.423 119.600 0.058 0.000 2.575 120 M HA 0.372 4.852 4.480 -0.001 0.000 0.284 120 M C -2.065 174.262 176.300 0.044 0.000 1.253 120 M CA -1.361 53.967 55.300 0.048 0.000 0.861 120 M CB 2.501 35.122 32.600 0.035 0.000 1.733 120 M HN 0.275 nan 8.290 nan 0.000 0.462 121 P HA -0.201 nan 4.420 nan 0.000 0.218 121 P C 0.582 177.892 177.300 0.018 0.000 1.146 121 P CA 1.401 64.518 63.100 0.029 0.000 0.813 121 P CB -0.094 31.621 31.700 0.026 0.000 0.778 122 K N -1.123 119.288 120.400 0.019 0.000 2.283 122 K HA -0.115 4.204 4.320 -0.001 0.000 0.202 122 K C 1.248 177.855 176.600 0.011 0.000 1.048 122 K CA 1.362 57.658 56.287 0.014 0.000 0.948 122 K CB -0.544 31.967 32.500 0.017 0.000 0.742 122 K HN 0.078 nan 8.250 nan 0.000 0.458 123 D N 1.720 122.129 120.400 0.015 0.000 2.107 123 D HA -0.048 4.592 4.640 -0.001 0.000 0.204 123 D C 2.115 178.408 176.300 -0.011 0.000 0.978 123 D CA 1.163 55.169 54.000 0.011 0.000 0.852 123 D CB -0.254 40.562 40.800 0.027 0.000 1.008 123 D HN 0.188 nan 8.370 nan 0.000 0.458 124 I N 1.259 121.819 120.570 -0.017 0.000 2.143 124 I HA -0.384 3.786 4.170 -0.001 0.000 0.245 124 I C 2.538 178.631 176.117 -0.039 0.000 1.068 124 I CA 1.525 62.794 61.300 -0.051 0.000 1.326 124 I CB -0.372 37.592 38.000 -0.059 0.000 1.028 124 I HN 0.031 nan 8.210 nan 0.000 0.412 125 Q N 0.059 119.847 119.800 -0.020 0.000 2.096 125 Q HA -0.242 4.098 4.340 -0.001 0.000 0.204 125 Q C 2.277 178.267 176.000 -0.017 0.000 0.982 125 Q CA 1.717 57.512 55.803 -0.013 0.000 0.850 125 Q CB -0.288 28.447 28.738 -0.004 0.000 0.901 125 Q HN 0.460 nan 8.270 nan 0.000 0.422 126 L N 0.297 121.509 121.223 -0.019 0.000 2.056 126 L HA -0.109 4.231 4.340 -0.001 0.000 0.207 126 L C 2.089 178.937 176.870 -0.037 0.000 1.078 126 L CA 1.817 56.642 54.840 -0.026 0.000 0.749 126 L CB -0.626 41.417 42.059 -0.026 0.000 0.901 126 L HN 0.151 nan 8.230 nan 0.000 0.433 127 A N -0.097 122.698 122.820 -0.043 0.000 1.841 127 A HA -0.221 4.098 4.320 -0.001 0.000 0.216 127 A C 2.424 179.978 177.584 -0.049 0.000 1.199 127 A CA 1.906 53.909 52.037 -0.056 0.000 0.621 127 A CB -0.693 18.262 19.000 -0.075 0.000 0.835 127 A HN 0.467 nan 8.150 nan 0.000 0.445 128 R N -0.943 119.530 120.500 -0.044 0.000 2.091 128 R HA -0.196 4.143 4.340 -0.001 0.000 0.238 128 R C 2.430 178.723 176.300 -0.012 0.000 1.136 128 R CA 1.761 57.849 56.100 -0.021 0.000 0.959 128 R CB -0.427 29.868 30.300 -0.009 0.000 0.856 128 R HN 0.555 nan 8.270 nan 0.000 0.437 129 R N 1.538 122.029 120.500 -0.015 0.000 2.096 129 R HA -0.114 4.225 4.340 -0.001 0.000 0.240 129 R C 1.963 178.254 176.300 -0.015 0.000 1.139 129 R CA 1.725 57.818 56.100 -0.012 0.000 0.952 129 R CB -0.753 29.539 30.300 -0.014 0.000 0.854 129 R HN 0.261 nan 8.270 nan 0.000 0.436 130 I N 0.152 120.708 120.570 -0.024 0.000 2.353 130 I HA -0.116 4.054 4.170 -0.001 0.000 0.248 130 I C 2.352 178.457 176.117 -0.020 0.000 1.119 130 I CA 0.965 62.250 61.300 -0.026 0.000 1.417 130 I CB -0.259 37.717 38.000 -0.039 0.000 1.078 130 I HN 0.162 nan 8.210 nan 0.000 0.421 131 R N 0.958 121.447 120.500 -0.020 0.000 2.159 131 R HA -0.112 4.227 4.340 -0.001 0.000 0.237 131 R C 1.457 177.757 176.300 0.001 0.000 1.131 131 R CA 1.048 57.142 56.100 -0.010 0.000 0.982 131 R CB -0.453 29.843 30.300 -0.006 0.000 0.868 131 R HN 0.542 nan 8.270 nan 0.000 0.453 132 G N 0.583 109.384 108.800 0.000 0.000 2.149 132 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.235 132 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.235 132 G C 0.378 175.285 174.900 0.012 0.000 1.018 132 G CA 0.550 45.652 45.100 0.004 0.000 0.728 132 G HN 0.425 nan 8.290 nan 0.000 0.508 133 E N -0.466 119.745 120.200 0.019 0.000 2.021 133 E HA 0.058 4.408 4.350 -0.001 0.000 0.191 133 E C 1.673 178.286 176.600 0.021 0.000 0.971 133 E CA 0.465 56.884 56.400 0.031 0.000 0.825 133 E CB 0.066 29.802 29.700 0.059 0.000 0.788 133 E HN 0.411 nan 8.360 nan 0.000 0.460 134 R N 1.441 121.953 120.500 0.018 0.000 2.774 134 R HA 0.154 4.494 4.340 -0.001 0.000 0.269 134 R C -0.357 175.946 176.300 0.006 0.000 1.068 134 R CA 0.492 56.599 56.100 0.011 0.000 1.180 134 R CB 0.253 30.558 30.300 0.009 0.000 1.077 134 R HN 0.129 nan 8.270 nan 0.000 0.513 135 A N 0.000 122.823 122.820 0.005 0.000 2.254 135 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 135 A CA 0.000 52.039 52.037 0.003 0.000 0.836 135 A CB 0.000 19.002 19.000 0.003 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486