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 3k6f_1_B DATA FIRST_RESID 0 DATA SEQUENCE SGIVVSPILI PENQRQPFPR DVGKVVDSDR PEGSKFRLTG KGVDQDPKGT DATA SEQUENCE FRINENTGSV SVTRTLDRET IATYQLYVET TDASGKTLEG PVPLEVIVID 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.616 174.600 0.027 0.000 1.055 0 S CA 0.000 58.213 58.200 0.022 0.000 1.107 0 S CB 0.000 63.211 63.200 0.019 0.000 0.593 1 G N 1.630 110.450 108.800 0.034 0.000 2.692 1 G HA2 -0.118 3.849 3.960 0.012 0.000 0.686 1 G HA3 -0.118 3.849 3.960 0.012 0.000 0.686 1 G C -0.573 174.364 174.900 0.061 0.000 1.243 1 G CA -0.988 44.137 45.100 0.042 0.000 0.782 1 G HN 0.479 nan 8.290 nan 0.000 0.625 2 I N 0.235 120.851 120.570 0.078 0.000 2.741 2 I HA 0.293 4.470 4.170 0.012 0.000 0.288 2 I C 0.923 177.074 176.117 0.056 0.000 1.192 2 I CA 0.234 61.594 61.300 0.099 0.000 1.426 2 I CB 0.798 38.868 38.000 0.116 0.000 1.367 2 I HN 0.546 nan 8.210 nan 0.000 0.563 3 V N 7.830 127.769 119.914 0.042 0.000 2.841 3 V HA 0.710 4.837 4.120 0.012 0.000 0.310 3 V C -1.226 174.859 176.094 -0.014 0.000 1.090 3 V CA -0.502 61.805 62.300 0.012 0.000 0.930 3 V CB 2.371 34.201 31.823 0.012 0.000 1.014 3 V HN 0.456 nan 8.190 nan 0.000 0.425 4 V N 5.799 125.695 119.914 -0.029 0.000 2.737 4 V HA 0.561 4.688 4.120 0.012 0.000 0.298 4 V C -0.055 176.007 176.094 -0.054 0.000 1.163 4 V CA -0.122 62.145 62.300 -0.055 0.000 0.925 4 V CB 2.402 34.177 31.823 -0.080 0.000 1.037 4 V HN 1.035 nan 8.190 nan 0.000 0.433 5 S N 7.630 123.299 115.700 -0.051 0.000 2.568 5 S HA 0.371 4.848 4.470 0.012 0.000 0.282 5 S C -2.431 172.132 174.600 -0.061 0.000 1.338 5 S CA -0.341 57.831 58.200 -0.047 0.000 1.045 5 S CB 0.787 63.964 63.200 -0.038 0.000 0.873 5 S HN 0.782 nan 8.310 nan 0.000 0.516 6 P HA 0.125 nan 4.420 nan 0.000 0.264 6 P C -0.737 176.523 177.300 -0.066 0.000 1.183 6 P CA 0.241 63.302 63.100 -0.065 0.000 0.763 6 P CB 0.218 31.890 31.700 -0.048 0.000 0.807 7 I N 3.692 124.209 120.570 -0.089 0.000 2.331 7 I HA 0.215 4.393 4.170 0.012 0.000 0.292 7 I C 0.113 176.197 176.117 -0.055 0.000 0.998 7 I CA -0.438 60.810 61.300 -0.087 0.000 1.267 7 I CB 0.479 38.392 38.000 -0.144 0.000 1.386 7 I HN 0.053 nan 8.210 nan 0.000 0.476 8 L N 7.701 128.908 121.223 -0.027 0.000 2.296 8 L HA 0.598 4.945 4.340 0.012 0.000 0.286 8 L C -0.515 176.367 176.870 0.020 0.000 1.023 8 L CA -0.514 54.326 54.840 0.000 0.000 0.812 8 L CB 1.364 43.424 42.059 0.002 0.000 1.223 8 L HN 0.463 nan 8.230 nan 0.000 0.421 9 I N 4.169 124.767 120.570 0.047 0.000 2.447 9 I HA 0.360 4.537 4.170 0.012 0.000 0.287 9 I C -2.341 173.821 176.117 0.075 0.000 1.023 9 I CA -2.185 59.159 61.300 0.073 0.000 1.083 9 I CB 2.373 40.443 38.000 0.117 0.000 1.245 9 I HN 0.298 nan 8.210 nan 0.000 0.434 10 P HA 0.066 nan 4.420 nan 0.000 0.271 10 P C -0.618 176.728 177.300 0.077 0.000 1.216 10 P CA -0.223 62.912 63.100 0.060 0.000 0.771 10 P CB 0.358 32.086 31.700 0.047 0.000 0.864 11 E N 2.229 122.470 120.200 0.069 0.000 2.408 11 E HA 0.045 4.402 4.350 0.012 0.000 0.259 11 E C -0.361 176.282 176.600 0.072 0.000 1.110 11 E CA -0.583 55.861 56.400 0.074 0.000 0.929 11 E CB -0.334 29.403 29.700 0.062 0.000 0.971 11 E HN 0.404 nan 8.360 nan 0.000 0.438 12 N N 0.456 119.204 118.700 0.080 0.000 2.776 12 N HA -0.208 4.539 4.740 0.012 0.000 0.249 12 N C -0.762 174.809 175.510 0.102 0.000 1.111 12 N CA 0.397 53.495 53.050 0.081 0.000 0.711 12 N CB -0.930 37.590 38.487 0.055 0.000 1.065 12 N HN 0.596 nan 8.380 nan 0.000 0.556 13 Q N 0.362 120.252 119.800 0.150 0.000 2.474 13 Q HA 0.247 4.594 4.340 0.012 0.000 0.256 13 Q C 0.397 176.530 176.000 0.222 0.000 1.048 13 Q CA 0.504 56.406 55.803 0.164 0.000 0.922 13 Q CB 0.702 29.593 28.738 0.256 0.000 1.288 13 Q HN 0.260 nan 8.270 nan 0.000 0.484 14 R N 0.347 120.842 120.500 -0.009 0.000 2.888 14 R HA 0.275 4.622 4.340 0.012 0.000 0.264 14 R C -0.665 175.366 176.300 -0.449 0.000 1.045 14 R CA -1.013 55.062 56.100 -0.043 0.000 0.962 14 R CB 1.179 31.466 30.300 -0.021 0.000 1.210 14 R HN 0.512 nan 8.270 nan 0.000 0.479 15 Q N 2.086 121.763 119.800 -0.205 0.000 2.428 15 Q HA 0.100 4.447 4.340 0.012 0.000 0.276 15 Q C -1.913 173.915 176.000 -0.286 0.000 1.059 15 Q CA -0.684 54.958 55.803 -0.270 0.000 0.923 15 Q CB 0.196 28.933 28.738 -0.001 0.000 1.283 15 Q HN 0.358 nan 8.270 nan 0.000 0.447 16 P HA 0.339 nan 4.420 nan 0.000 0.281 16 P C -1.051 176.005 177.300 -0.407 0.000 1.249 16 P CA -0.085 62.884 63.100 -0.218 0.000 0.810 16 P CB 0.557 32.191 31.700 -0.110 0.000 1.008 17 F N 0.672 120.615 119.950 -0.011 0.000 2.598 17 F HA 0.494 5.020 4.527 -0.002 0.000 0.327 17 F C -1.647 174.146 175.800 -0.013 0.000 1.057 17 F CA -1.934 56.057 58.000 -0.014 0.000 0.957 17 F CB 0.857 39.843 39.000 -0.023 0.000 1.278 17 F HN 0.200 nan 8.300 nan 0.000 0.484 18 P HA 0.411 nan 4.420 nan 0.000 0.274 18 P C -1.370 176.035 177.300 0.175 0.000 1.246 18 P CA -0.674 62.578 63.100 0.254 0.000 0.795 18 P CB 0.651 32.426 31.700 0.126 0.000 1.006 19 R N 0.947 121.576 120.500 0.215 0.000 2.534 19 R HA 0.323 4.670 4.340 0.012 0.000 0.301 19 R C -0.961 175.390 176.300 0.086 0.000 0.961 19 R CA -0.851 55.306 56.100 0.095 0.000 0.871 19 R CB 1.321 31.662 30.300 0.068 0.000 1.170 19 R HN 0.437 nan 8.270 nan 0.000 0.446 20 D N 2.233 122.657 120.400 0.041 0.000 2.417 20 D HA 0.036 4.683 4.640 0.012 0.000 0.250 20 D C 1.119 177.435 176.300 0.027 0.000 1.166 20 D CA 0.219 54.236 54.000 0.029 0.000 0.881 20 D CB 1.533 42.338 40.800 0.008 0.000 1.164 20 D HN 0.394 nan 8.370 nan 0.000 0.467 21 V N 0.036 119.965 119.914 0.024 0.000 3.485 21 V HA 0.563 4.690 4.120 0.012 0.000 0.280 21 V C 0.659 176.740 176.094 -0.020 0.000 1.495 21 V CA 0.443 62.752 62.300 0.014 0.000 1.018 21 V CB 0.502 32.351 31.823 0.043 0.000 0.818 21 V HN 0.524 nan 8.190 nan 0.000 0.436 22 G N -0.121 108.655 108.800 -0.039 0.000 2.606 22 G HA2 0.617 4.584 3.960 0.012 0.000 0.300 22 G HA3 0.617 4.584 3.960 0.012 0.000 0.300 22 G C -1.927 172.924 174.900 -0.083 0.000 1.360 22 G CA -0.666 44.394 45.100 -0.066 0.000 0.783 22 G HN 0.256 nan 8.290 nan 0.000 0.484 23 K N -0.001 120.338 120.400 -0.102 0.000 2.565 23 K HA 0.547 4.874 4.320 0.012 0.000 0.251 23 K C -1.336 175.164 176.600 -0.167 0.000 0.956 23 K CA -0.572 55.636 56.287 -0.131 0.000 0.809 23 K CB 2.399 34.844 32.500 -0.092 0.000 1.267 23 K HN 0.365 nan 8.250 nan 0.000 0.438 24 V N 4.229 123.976 119.914 -0.278 0.000 2.432 24 V HA 0.315 4.442 4.120 0.012 0.000 0.275 24 V C -0.194 175.731 176.094 -0.282 0.000 1.043 24 V CA -0.689 61.422 62.300 -0.315 0.000 0.925 24 V CB 1.357 32.887 31.823 -0.488 0.000 0.985 24 V HN 0.476 nan 8.190 nan 0.000 0.466 25 V N 3.841 123.704 119.914 -0.086 0.000 2.513 25 V HA 0.534 4.661 4.120 0.012 0.000 0.299 25 V C -0.450 175.729 176.094 0.140 0.000 1.035 25 V CA -0.370 61.948 62.300 0.030 0.000 0.889 25 V CB 1.908 33.742 31.823 0.018 0.000 0.988 25 V HN 0.936 nan 8.190 nan 0.000 0.440 26 D N 2.009 122.553 120.400 0.241 0.000 2.472 26 D HA 0.185 4.832 4.640 0.012 0.000 0.248 26 D C 1.093 177.466 176.300 0.121 0.000 1.271 26 D CA 0.117 54.235 54.000 0.196 0.000 0.888 26 D CB 1.405 42.363 40.800 0.264 0.000 1.337 26 D HN 0.493 nan 8.370 nan 0.000 0.526 27 S N 1.760 117.507 115.700 0.078 0.000 2.383 27 S HA -0.220 4.257 4.470 0.012 0.000 0.229 27 S C 1.141 175.761 174.600 0.033 0.000 1.030 27 S CA 1.334 59.566 58.200 0.053 0.000 1.002 27 S CB -0.089 63.134 63.200 0.037 0.000 0.829 27 S HN 0.486 nan 8.310 nan 0.000 0.467 28 D N 1.620 122.035 120.400 0.024 0.000 2.342 28 D HA 0.027 4.674 4.640 0.012 0.000 0.221 28 D C 0.642 176.936 176.300 -0.011 0.000 1.101 28 D CA -0.581 53.423 54.000 0.007 0.000 0.837 28 D CB -0.596 40.208 40.800 0.007 0.000 0.938 28 D HN 0.650 nan 8.370 nan 0.000 0.508 29 R N 0.573 121.059 120.500 -0.022 0.000 2.698 29 R HA 0.256 4.604 4.340 0.012 0.000 0.266 29 R C -2.257 174.002 176.300 -0.069 0.000 1.026 29 R CA -1.026 55.031 56.100 -0.071 0.000 1.102 29 R CB -0.713 29.490 30.300 -0.162 0.000 0.978 29 R HN -0.114 nan 8.270 nan 0.000 0.436 30 P HA 0.014 nan 4.420 nan 0.000 0.271 30 P C -0.878 176.384 177.300 -0.064 0.000 1.216 30 P CA -0.229 62.837 63.100 -0.057 0.000 0.776 30 P CB 0.661 32.328 31.700 -0.054 0.000 0.881 31 E N 1.596 121.770 120.200 -0.043 0.000 2.415 31 E HA 0.295 4.652 4.350 0.012 0.000 0.263 31 E C 1.321 177.897 176.600 -0.041 0.000 0.995 31 E CA 1.590 57.967 56.400 -0.038 0.000 0.915 31 E CB -0.523 29.163 29.700 -0.023 0.000 0.951 31 E HN 0.708 nan 8.360 nan 0.000 0.449 32 G N 2.897 111.669 108.800 -0.045 0.000 2.278 32 G HA2 -0.269 3.698 3.960 0.012 0.000 0.210 32 G HA3 -0.269 3.698 3.960 0.012 0.000 0.210 32 G C 0.274 175.138 174.900 -0.060 0.000 1.000 32 G CA 0.133 45.208 45.100 -0.042 0.000 0.635 32 G HN 1.002 nan 8.290 nan 0.000 0.495 33 S N 0.706 116.350 115.700 -0.092 0.000 2.614 33 S HA 0.746 5.223 4.470 0.012 0.000 0.265 33 S C -0.204 174.294 174.600 -0.169 0.000 1.303 33 S CA -0.025 58.096 58.200 -0.131 0.000 1.000 33 S CB 1.933 65.030 63.200 -0.171 0.000 0.935 33 S HN 0.400 nan 8.310 nan 0.000 0.551 34 K N 0.715 121.011 120.400 -0.174 0.000 2.422 34 K HA 0.448 4.775 4.320 0.012 0.000 0.251 34 K C -1.380 175.126 176.600 -0.157 0.000 0.933 34 K CA -0.381 55.823 56.287 -0.138 0.000 0.798 34 K CB 1.323 33.805 32.500 -0.030 0.000 1.238 34 K HN 0.623 nan 8.250 nan 0.000 0.428 35 F N 1.306 121.264 119.950 0.014 0.000 2.399 35 F HA 0.389 4.924 4.527 0.013 0.000 0.342 35 F C 0.997 176.809 175.800 0.021 0.000 1.106 35 F CA -0.130 57.880 58.000 0.017 0.000 1.196 35 F CB 0.921 39.931 39.000 0.016 0.000 1.163 35 F HN 0.262 nan 8.300 nan 0.000 0.547 36 R N 2.856 123.494 120.500 0.231 0.000 2.621 36 R HA 0.594 4.941 4.340 0.012 0.000 0.284 36 R C -2.026 174.356 176.300 0.137 0.000 0.998 36 R CA -0.832 55.355 56.100 0.145 0.000 0.895 36 R CB 1.234 31.591 30.300 0.094 0.000 1.195 36 R HN 0.532 nan 8.270 nan 0.000 0.450 37 L N 2.402 123.692 121.223 0.111 0.000 2.360 37 L HA 0.607 4.954 4.340 0.012 0.000 0.271 37 L C 0.060 176.998 176.870 0.114 0.000 1.057 37 L CA -0.001 54.904 54.840 0.108 0.000 0.803 37 L CB 1.811 43.924 42.059 0.090 0.000 1.207 37 L HN 0.939 nan 8.230 nan 0.000 0.445 38 T N -1.108 113.535 114.554 0.147 0.000 2.843 38 T HA 0.916 5.273 4.350 0.012 0.000 0.302 38 T C -0.241 174.589 174.700 0.218 0.000 1.232 38 T CA -0.289 61.898 62.100 0.146 0.000 1.009 38 T CB 1.776 70.710 68.868 0.109 0.000 1.254 38 T HN 1.250 nan 8.240 nan 0.000 0.504 39 G N 1.045 109.959 108.800 0.191 0.000 2.422 39 G HA2 0.178 4.145 3.960 0.012 0.000 0.607 39 G HA3 0.178 4.145 3.960 0.012 0.000 0.607 39 G C -0.930 174.091 174.900 0.202 0.000 1.270 39 G CA -0.505 44.744 45.100 0.249 0.000 0.992 39 G HN 1.252 nan 8.290 nan 0.000 0.499 40 K N -0.182 120.351 120.400 0.222 0.000 2.451 40 K HA 0.481 4.808 4.320 0.012 0.000 0.280 40 K C 1.249 178.034 176.600 0.307 0.000 1.020 40 K CA 0.731 57.156 56.287 0.230 0.000 1.008 40 K CB 0.936 33.571 32.500 0.224 0.000 0.917 40 K HN 2.570 nan 8.250 nan 0.000 0.478 41 G N 1.220 110.167 108.800 0.245 0.000 2.175 41 G HA2 -0.260 3.707 3.960 0.012 0.000 0.244 41 G HA3 -0.260 3.707 3.960 0.012 0.000 0.244 41 G C 0.387 175.335 174.900 0.081 0.000 0.982 41 G CA 0.158 45.347 45.100 0.149 0.000 0.641 41 G HN 0.480 nan 8.290 nan 0.000 0.527 42 V N 0.551 120.537 119.914 0.121 0.000 3.927 42 V HA 0.269 4.397 4.120 0.012 0.000 0.190 42 V C 1.663 177.792 176.094 0.058 0.000 1.201 42 V CA 1.547 63.900 62.300 0.090 0.000 1.324 42 V CB 0.203 32.102 31.823 0.127 0.000 1.545 42 V HN 0.355 nan 8.190 nan 0.000 0.534 43 D N -0.701 119.742 120.400 0.072 0.000 2.395 43 D HA 0.132 4.779 4.640 0.012 0.000 0.213 43 D C 0.468 176.799 176.300 0.052 0.000 1.110 43 D CA 0.037 54.068 54.000 0.051 0.000 0.835 43 D CB 0.221 41.049 40.800 0.047 0.000 0.965 43 D HN 0.494 nan 8.370 nan 0.000 0.505 44 Q N 0.289 120.132 119.800 0.070 0.000 2.387 44 Q HA 0.304 4.651 4.340 0.012 0.000 0.273 44 Q C -0.999 175.044 176.000 0.072 0.000 1.089 44 Q CA -1.019 54.825 55.803 0.069 0.000 0.824 44 Q CB 1.794 30.585 28.738 0.087 0.000 1.367 44 Q HN -0.015 nan 8.270 nan 0.000 0.443 45 D N 3.316 123.751 120.400 0.057 0.000 2.488 45 D HA 0.055 4.702 4.640 0.012 0.000 0.238 45 D C -2.130 174.226 176.300 0.093 0.000 1.138 45 D CA -0.615 53.417 54.000 0.052 0.000 0.873 45 D CB 0.234 41.055 40.800 0.036 0.000 1.183 45 D HN 0.164 nan 8.370 nan 0.000 0.458 46 P HA 0.136 nan 4.420 nan 0.000 0.286 46 P C -0.264 177.030 177.300 -0.010 0.000 1.321 46 P CA -0.401 62.718 63.100 0.032 0.000 0.790 46 P CB 0.570 32.285 31.700 0.024 0.000 0.897 47 K N 1.700 122.092 120.400 -0.014 0.000 2.414 47 K HA 0.303 4.630 4.320 0.012 0.000 0.272 47 K C 1.203 177.759 176.600 -0.074 0.000 0.993 47 K CA 0.490 56.763 56.287 -0.023 0.000 0.964 47 K CB -0.115 32.380 32.500 -0.009 0.000 0.925 47 K HN 0.743 nan 8.250 nan 0.000 0.487 48 G N 1.807 110.563 108.800 -0.072 0.000 2.198 48 G HA2 -0.272 3.695 3.960 0.012 0.000 0.260 48 G HA3 -0.272 3.695 3.960 0.012 0.000 0.260 48 G C 0.679 175.455 174.900 -0.207 0.000 1.025 48 G CA 0.714 45.753 45.100 -0.101 0.000 0.769 48 G HN 0.655 nan 8.290 nan 0.000 0.507 49 T N -0.699 113.650 114.554 -0.342 0.000 2.976 49 T HA 0.326 4.683 4.350 0.012 0.000 0.257 49 T C 0.757 174.927 174.700 -0.882 0.000 1.051 49 T CA 0.949 62.633 62.100 -0.694 0.000 1.141 49 T CB 0.072 68.335 68.868 -1.009 0.000 0.881 49 T HN 0.348 nan 8.240 nan 0.000 0.461 50 F N 1.050 120.913 119.950 -0.146 0.000 2.522 50 F HA 0.625 5.162 4.527 0.017 0.000 0.324 50 F C 0.534 176.293 175.800 -0.068 0.000 1.077 50 F CA -1.333 56.594 58.000 -0.121 0.000 0.944 50 F CB 1.523 40.433 39.000 -0.151 0.000 1.175 50 F HN -0.395 nan 8.300 nan 0.000 0.468 51 R N 1.966 122.545 120.500 0.130 0.000 2.837 51 R HA 0.700 5.047 4.340 0.012 0.000 0.271 51 R C -1.602 174.734 176.300 0.059 0.000 0.993 51 R CA -1.112 55.033 56.100 0.074 0.000 0.931 51 R CB 3.200 33.526 30.300 0.044 0.000 1.206 51 R HN 0.717 nan 8.270 nan 0.000 0.474 52 I N 0.641 121.238 120.570 0.046 0.000 2.509 52 I HA 0.231 4.408 4.170 0.012 0.000 0.293 52 I C -0.625 175.517 176.117 0.042 0.000 1.020 52 I CA -0.858 60.452 61.300 0.016 0.000 1.088 52 I CB 2.036 40.034 38.000 -0.003 0.000 1.267 52 I HN 0.605 nan 8.210 nan 0.000 0.430 53 N N 5.221 123.936 118.700 0.026 0.000 2.431 53 N HA -0.018 4.729 4.740 0.012 0.000 0.265 53 N C 1.253 176.842 175.510 0.131 0.000 1.184 53 N CA -0.083 53.002 53.050 0.059 0.000 0.943 53 N CB 0.686 39.197 38.487 0.040 0.000 1.080 53 N HN 0.693 nan 8.380 nan 0.000 0.477 54 E N 2.759 123.042 120.200 0.138 0.000 2.209 54 E HA -0.282 4.075 4.350 0.012 0.000 0.196 54 E C 0.298 177.034 176.600 0.227 0.000 0.993 54 E CA 1.102 57.613 56.400 0.185 0.000 0.819 54 E CB -0.026 29.735 29.700 0.102 0.000 0.745 54 E HN 0.629 nan 8.360 nan 0.000 0.477 55 N N 0.271 119.080 118.700 0.181 0.000 2.368 55 N HA -0.021 4.726 4.740 0.012 0.000 0.178 55 N C 1.548 177.195 175.510 0.229 0.000 1.076 55 N CA 1.523 54.667 53.050 0.157 0.000 0.889 55 N CB 0.881 39.418 38.487 0.083 0.000 1.040 55 N HN 0.426 nan 8.380 nan 0.000 0.463 56 T N -3.894 110.792 114.554 0.221 0.000 2.971 56 T HA 0.295 4.652 4.350 0.012 0.000 0.252 56 T C 1.375 176.110 174.700 0.058 0.000 1.022 56 T CA 0.775 62.969 62.100 0.158 0.000 0.980 56 T CB 0.696 69.602 68.868 0.063 0.000 1.044 56 T HN 0.159 nan 8.240 nan 0.000 0.501 57 G N 1.388 110.113 108.800 -0.125 0.000 2.184 57 G HA2 -0.281 3.686 3.960 0.012 0.000 0.264 57 G HA3 -0.281 3.686 3.960 0.012 0.000 0.264 57 G C 0.226 174.900 174.900 -0.377 0.000 0.975 57 G CA 0.397 45.023 45.100 -0.791 0.000 0.642 57 G HN 1.028 nan 8.290 nan 0.000 0.536 58 S N -0.149 115.452 115.700 -0.165 0.000 2.516 58 S HA 0.471 4.948 4.470 0.012 0.000 0.282 58 S C 0.568 175.117 174.600 -0.085 0.000 1.286 58 S CA 0.077 58.217 58.200 -0.101 0.000 1.066 58 S CB 0.792 63.967 63.200 -0.042 0.000 0.884 58 S HN 0.896 nan 8.310 nan 0.000 0.491 59 V N 6.014 125.878 119.914 -0.082 0.000 2.394 59 V HA 0.590 4.718 4.120 0.012 0.000 0.282 59 V C 0.251 176.347 176.094 0.004 0.000 1.031 59 V CA -0.555 61.714 62.300 -0.052 0.000 0.881 59 V CB 1.310 33.076 31.823 -0.096 0.000 0.982 59 V HN 1.004 nan 8.190 nan 0.000 0.451 60 S N 3.832 119.564 115.700 0.053 0.000 2.599 60 S HA 0.814 5.291 4.470 0.012 0.000 0.294 60 S C -0.864 173.827 174.600 0.151 0.000 1.094 60 S CA -0.811 57.443 58.200 0.089 0.000 0.931 60 S CB 2.085 65.328 63.200 0.072 0.000 1.093 60 S HN 0.617 nan 8.310 nan 0.000 0.488 61 V N 1.678 121.686 119.914 0.158 0.000 2.581 61 V HA 0.626 4.753 4.120 0.012 0.000 0.303 61 V C 0.987 177.088 176.094 0.012 0.000 1.041 61 V CA 0.077 62.431 62.300 0.090 0.000 0.907 61 V CB 1.953 33.860 31.823 0.140 0.000 0.994 61 V HN 1.263 nan 8.190 nan 0.000 0.442 62 T N 3.224 117.651 114.554 -0.211 0.000 3.069 62 T HA 0.342 4.699 4.350 0.012 0.000 0.252 62 T C 0.417 174.694 174.700 -0.705 0.000 1.053 62 T CA 0.089 62.035 62.100 -0.256 0.000 0.964 62 T CB -0.139 68.600 68.868 -0.214 0.000 1.005 62 T HN 0.864 nan 8.240 nan 0.000 0.532 63 R N -1.128 118.744 120.500 -1.047 0.000 2.741 63 R HA 0.536 4.883 4.340 0.012 0.000 0.274 63 R C -1.220 174.494 176.300 -0.978 0.000 1.029 63 R CA -0.880 54.424 56.100 -1.327 0.000 0.880 63 R CB 0.402 30.338 30.300 -0.607 0.000 1.264 63 R HN -0.094 nan 8.270 nan 0.000 0.465 64 T N 0.949 115.164 114.554 -0.565 0.000 2.918 64 T HA 0.435 4.792 4.350 0.012 0.000 0.302 64 T C -0.233 174.419 174.700 -0.080 0.000 1.045 64 T CA -0.203 61.846 62.100 -0.085 0.000 1.114 64 T CB 0.191 69.097 68.868 0.064 0.000 0.965 64 T HN 0.343 nan 8.240 nan 0.000 0.540 65 L N 3.455 124.685 121.223 0.011 0.000 2.341 65 L HA 0.581 4.928 4.340 0.012 0.000 0.267 65 L C -0.424 176.482 176.870 0.061 0.000 1.009 65 L CA -1.092 53.769 54.840 0.036 0.000 0.819 65 L CB 2.115 44.223 42.059 0.081 0.000 1.323 65 L HN 0.555 nan 8.230 nan 0.000 0.425 66 D N 1.037 121.475 120.400 0.063 0.000 2.481 66 D HA 0.194 4.841 4.640 0.012 0.000 0.246 66 D C 0.613 176.947 176.300 0.057 0.000 1.109 66 D CA -0.462 53.569 54.000 0.051 0.000 0.845 66 D CB 2.179 42.998 40.800 0.032 0.000 1.160 66 D HN 0.473 nan 8.370 nan 0.000 0.534 67 R N 2.832 123.365 120.500 0.054 0.000 2.139 67 R HA -0.135 4.212 4.340 0.012 0.000 0.243 67 R C 1.019 177.330 176.300 0.018 0.000 1.145 67 R CA 1.306 57.433 56.100 0.044 0.000 0.976 67 R CB 0.271 30.594 30.300 0.037 0.000 0.866 67 R HN 0.465 nan 8.270 nan 0.000 0.449 68 E N -0.455 119.754 120.200 0.015 0.000 2.268 68 E HA -0.112 4.245 4.350 0.012 0.000 0.195 68 E C 1.665 178.262 176.600 -0.004 0.000 0.995 68 E CA 1.368 57.770 56.400 0.003 0.000 0.836 68 E CB 0.038 29.741 29.700 0.006 0.000 0.763 68 E HN 0.420 nan 8.360 nan 0.000 0.491 69 T N 0.699 115.255 114.554 0.002 0.000 2.755 69 T HA 0.112 4.469 4.350 0.012 0.000 0.251 69 T C 1.165 175.843 174.700 -0.037 0.000 1.044 69 T CA 0.634 62.730 62.100 -0.006 0.000 1.154 69 T CB 0.314 69.190 68.868 0.013 0.000 0.866 69 T HN -0.020 nan 8.240 nan 0.000 0.416 70 I N 0.255 120.797 120.570 -0.046 0.000 2.512 70 I HA 0.445 4.622 4.170 0.012 0.000 0.287 70 I C 0.572 176.618 176.117 -0.117 0.000 1.069 70 I CA -0.751 60.447 61.300 -0.170 0.000 1.056 70 I CB 2.203 39.954 38.000 -0.415 0.000 1.229 70 I HN 0.123 nan 8.210 nan 0.000 0.429 71 A N 3.630 126.381 122.820 -0.114 0.000 1.984 71 A HA 0.194 4.521 4.320 0.012 0.000 0.214 71 A C 0.937 178.512 177.584 -0.015 0.000 1.173 71 A CA 0.950 52.967 52.037 -0.034 0.000 0.673 71 A CB 0.305 19.286 19.000 -0.031 0.000 0.830 71 A HN 0.617 nan 8.150 nan 0.000 0.453 72 T N -1.839 112.649 114.554 -0.111 0.000 2.894 72 T HA 0.584 4.941 4.350 0.012 0.000 0.309 72 T C -2.215 172.395 174.700 -0.151 0.000 1.208 72 T CA -0.438 61.644 62.100 -0.029 0.000 1.016 72 T CB 0.854 69.712 68.868 -0.017 0.000 1.192 72 T HN 0.127 nan 8.240 nan 0.000 0.491 73 Y N 1.865 122.154 120.300 -0.019 0.000 2.391 73 Y HA 0.537 5.091 4.550 0.007 0.000 0.341 73 Y C 0.155 175.993 175.900 -0.103 0.000 0.965 73 Y CA -0.886 57.201 58.100 -0.022 0.000 1.067 73 Y CB 2.034 40.517 38.460 0.037 0.000 1.199 73 Y HN 0.540 nan 8.280 nan 0.000 0.450 74 Q N 3.988 123.809 119.800 0.034 0.000 2.372 74 Q HA 0.631 4.978 4.340 0.012 0.000 0.259 74 Q C -1.716 174.182 176.000 -0.171 0.000 0.993 74 Q CA -0.441 55.293 55.803 -0.115 0.000 0.854 74 Q CB 0.572 29.230 28.738 -0.134 0.000 1.231 74 Q HN 0.754 nan 8.270 nan 0.000 0.462 75 L N 2.862 123.924 121.223 -0.269 0.000 2.391 75 L HA 0.634 4.981 4.340 0.012 0.000 0.266 75 L C -1.023 175.519 176.870 -0.546 0.000 1.035 75 L CA -0.893 53.823 54.840 -0.206 0.000 0.877 75 L CB 0.802 42.803 42.059 -0.098 0.000 1.504 75 L HN 0.492 nan 8.230 nan 0.000 0.503 76 Y N -0.930 119.379 120.300 0.015 0.000 2.524 76 Y HA 0.713 5.270 4.550 0.012 0.000 0.347 76 Y C -0.612 175.301 175.900 0.022 0.000 1.005 76 Y CA -0.888 57.222 58.100 0.017 0.000 1.025 76 Y CB 2.247 40.724 38.460 0.028 0.000 1.275 76 Y HN 0.221 nan 8.280 nan 0.000 0.460 77 V N 2.999 123.014 119.914 0.169 0.000 2.823 77 V HA 0.746 4.873 4.120 0.012 0.000 0.312 77 V C -1.300 174.895 176.094 0.169 0.000 1.072 77 V CA -0.373 62.012 62.300 0.141 0.000 0.937 77 V CB 1.944 33.813 31.823 0.077 0.000 1.013 77 V HN 0.939 nan 8.190 nan 0.000 0.430 78 E N 2.653 122.959 120.200 0.175 0.000 2.446 78 E HA 0.664 5.021 4.350 0.012 0.000 0.276 78 E C -1.304 175.380 176.600 0.140 0.000 0.969 78 E CA -0.833 55.650 56.400 0.138 0.000 0.800 78 E CB 2.198 31.952 29.700 0.089 0.000 1.341 78 E HN 0.683 nan 8.360 nan 0.000 0.460 79 T N -0.988 113.593 114.554 0.045 0.000 2.929 79 T HA 0.617 4.974 4.350 0.012 0.000 0.284 79 T C 0.188 174.863 174.700 -0.042 0.000 1.014 79 T CA -0.349 61.710 62.100 -0.069 0.000 1.051 79 T CB 1.433 70.192 68.868 -0.182 0.000 1.028 79 T HN 0.660 nan 8.240 nan 0.000 0.485 80 T N -0.664 113.855 114.554 -0.059 0.000 2.930 80 T HA 0.537 4.894 4.350 0.012 0.000 0.290 80 T C -0.513 174.156 174.700 -0.051 0.000 1.052 80 T CA -0.858 61.220 62.100 -0.036 0.000 1.017 80 T CB 1.235 70.094 68.868 -0.014 0.000 1.137 80 T HN 0.536 nan 8.240 nan 0.000 0.511 81 D N 0.276 120.656 120.400 -0.034 0.000 2.346 81 D HA 0.356 5.003 4.640 0.012 0.000 0.236 81 D C 1.480 177.763 176.300 -0.029 0.000 1.259 81 D CA 0.435 54.416 54.000 -0.031 0.000 0.898 81 D CB 0.295 41.083 40.800 -0.020 0.000 1.178 81 D HN 0.785 nan 8.370 nan 0.000 0.457 82 A N 0.369 123.173 122.820 -0.027 0.000 2.225 82 A HA -0.113 4.214 4.320 0.012 0.000 0.215 82 A C 1.733 179.310 177.584 -0.013 0.000 1.164 82 A CA 1.706 53.731 52.037 -0.020 0.000 0.710 82 A CB -0.429 18.560 19.000 -0.018 0.000 0.780 82 A HN 0.420 nan 8.150 nan 0.000 0.473 83 S N -3.065 112.628 115.700 -0.012 0.000 2.524 83 S HA 0.426 4.903 4.470 0.012 0.000 0.215 83 S C 1.294 175.891 174.600 -0.005 0.000 0.986 83 S CA 1.009 59.205 58.200 -0.007 0.000 0.911 83 S CB 0.152 63.348 63.200 -0.007 0.000 0.805 83 S HN 1.788 nan 8.310 nan 0.000 0.501 84 G N 1.509 110.305 108.800 -0.006 0.000 2.179 84 G HA2 -0.243 3.724 3.960 0.012 0.000 0.220 84 G HA3 -0.243 3.724 3.960 0.012 0.000 0.220 84 G C -0.102 174.797 174.900 -0.002 0.000 0.990 84 G CA 0.061 45.160 45.100 -0.001 0.000 0.646 84 G HN 0.736 nan 8.290 nan 0.000 0.517 85 K N 1.687 122.083 120.400 -0.006 0.000 2.322 85 K HA 0.436 4.763 4.320 0.012 0.000 0.283 85 K C 0.386 176.981 176.600 -0.008 0.000 1.042 85 K CA 0.020 56.303 56.287 -0.007 0.000 0.958 85 K CB 0.204 32.699 32.500 -0.008 0.000 0.984 85 K HN 0.056 nan 8.250 nan 0.000 0.473 86 T N 5.213 119.764 114.554 -0.005 0.000 2.908 86 T HA 0.009 4.366 4.350 0.012 0.000 0.301 86 T C 1.187 175.882 174.700 -0.008 0.000 1.019 86 T CA 0.059 62.157 62.100 -0.003 0.000 1.152 86 T CB 0.453 69.320 68.868 -0.000 0.000 0.966 86 T HN 0.550 nan 8.240 nan 0.000 0.540 87 L N 1.628 122.843 121.223 -0.012 0.000 2.738 87 L HA 0.348 4.695 4.340 0.012 0.000 0.178 87 L C 1.196 178.062 176.870 -0.007 0.000 1.281 87 L CA 0.206 55.035 54.840 -0.017 0.000 0.864 87 L CB 0.035 42.074 42.059 -0.034 0.000 1.224 87 L HN 0.539 nan 8.230 nan 0.000 0.520 88 E N -0.438 119.759 120.200 -0.004 0.000 2.204 88 E HA 0.440 4.797 4.350 0.012 0.000 0.276 88 E C -0.206 176.415 176.600 0.035 0.000 0.974 88 E CA 0.317 56.725 56.400 0.014 0.000 0.815 88 E CB 1.713 31.422 29.700 0.016 0.000 1.119 88 E HN 0.369 nan 8.360 nan 0.000 0.393 89 G N 3.379 112.204 108.800 0.041 0.000 2.632 89 G HA2 -0.200 3.767 3.960 0.012 0.000 0.224 89 G HA3 -0.200 3.767 3.960 0.012 0.000 0.224 89 G C -2.513 172.410 174.900 0.037 0.000 1.341 89 G CA -1.030 44.105 45.100 0.058 0.000 0.880 89 G HN 0.481 nan 8.290 nan 0.000 0.566 90 P HA 0.580 nan 4.420 nan 0.000 0.272 90 P C -0.399 176.999 177.300 0.163 0.000 1.230 90 P CA -0.480 62.682 63.100 0.104 0.000 0.788 90 P CB 1.259 33.003 31.700 0.073 0.000 0.949 91 V N 2.405 122.455 119.914 0.226 0.000 2.876 91 V HA 0.429 4.556 4.120 0.012 0.000 0.312 91 V C -2.443 173.766 176.094 0.191 0.000 1.085 91 V CA -2.103 60.320 62.300 0.204 0.000 0.945 91 V CB 2.268 34.156 31.823 0.108 0.000 1.017 91 V HN 0.507 nan 8.190 nan 0.000 0.428 92 P HA 0.363 nan 4.420 nan 0.000 0.275 92 P C -1.086 176.089 177.300 -0.207 0.000 1.227 92 P CA -0.122 62.803 63.100 -0.291 0.000 0.781 92 P CB 0.764 32.337 31.700 -0.212 0.000 0.906 93 L N 2.302 123.352 121.223 -0.288 0.000 2.385 93 L HA 0.446 4.793 4.340 0.012 0.000 0.273 93 L C -0.605 176.130 176.870 -0.225 0.000 0.990 93 L CA -0.609 54.108 54.840 -0.206 0.000 0.821 93 L CB 1.686 43.631 42.059 -0.190 0.000 1.279 93 L HN 0.214 nan 8.230 nan 0.000 0.412 94 E N 4.336 124.433 120.200 -0.172 0.000 2.179 94 E HA 0.496 4.853 4.350 0.012 0.000 0.275 94 E C -1.209 175.301 176.600 -0.150 0.000 0.945 94 E CA -0.588 55.727 56.400 -0.142 0.000 0.792 94 E CB 2.829 32.472 29.700 -0.095 0.000 1.125 94 E HN 0.328 nan 8.360 nan 0.000 0.397 95 V N 3.917 123.755 119.914 -0.128 0.000 2.588 95 V HA 0.468 4.595 4.120 0.012 0.000 0.304 95 V C -0.151 175.961 176.094 0.030 0.000 1.042 95 V CA -0.679 61.548 62.300 -0.123 0.000 0.877 95 V CB 1.675 33.295 31.823 -0.339 0.000 0.996 95 V HN 0.520 nan 8.190 nan 0.000 0.425 96 I N 4.424 125.012 120.570 0.030 0.000 2.433 96 I HA 0.469 4.646 4.170 0.012 0.000 0.292 96 I C -0.497 175.675 176.117 0.093 0.000 1.001 96 I CA -1.006 60.332 61.300 0.064 0.000 1.119 96 I CB 2.146 40.161 38.000 0.025 0.000 1.289 96 I HN 0.240 nan 8.210 nan 0.000 0.438 97 V N 6.576 126.567 119.914 0.128 0.000 2.385 97 V HA 0.277 4.404 4.120 0.012 0.000 0.269 97 V C 0.310 176.449 176.094 0.075 0.000 1.043 97 V CA -0.435 61.940 62.300 0.125 0.000 0.906 97 V CB 0.880 32.805 31.823 0.170 0.000 0.995 97 V HN 0.390 nan 8.190 nan 0.000 0.467 98 I N 3.952 124.559 120.570 0.061 0.000 2.365 98 I HA 0.403 4.580 4.170 0.012 0.000 0.291 98 I C 0.266 176.406 176.117 0.037 0.000 1.004 98 I CA 0.039 61.364 61.300 0.041 0.000 1.311 98 I CB 1.365 39.385 38.000 0.033 0.000 1.401 98 I HN 0.584 nan 8.210 nan 0.000 0.491 99 D N 0.000 120.417 120.400 0.028 0.000 6.856 99 D HA 0.000 4.647 4.640 0.012 0.000 0.175 99 D CA 0.000 54.014 54.000 0.023 0.000 0.868 99 D CB 0.000 40.811 40.800 0.018 0.000 0.688 99 D HN 0.000 nan 8.370 nan 0.000 0.683