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 1t4a_1_B DATA FIRST_RESID 2 DATA SEQUENCE YKVKVYVSLK ESVLDPQGSA VQHALHSXTY NEVQDVRIGK YXELTIEKSD DATA SEQUENCE RDLDVLVKEX CEKLLANTVI EDYRYEVEE 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.903 175.900 0.005 0.000 1.272 2 Y CA 0.000 58.106 58.100 0.011 0.000 1.940 2 Y CB 0.000 38.468 38.460 0.014 0.000 1.050 3 K N 2.614 123.128 120.400 0.191 0.000 2.449 3 K HA 0.748 5.068 4.320 0.000 0.000 0.257 3 K C -1.837 174.824 176.600 0.102 0.000 0.989 3 K CA -0.500 55.848 56.287 0.102 0.000 0.916 3 K CB 0.987 33.532 32.500 0.075 0.000 1.136 3 K HN 0.518 nan 8.250 nan 0.000 0.439 4 V N 5.097 125.043 119.914 0.053 0.000 2.370 4 V HA 0.270 4.390 4.120 0.000 0.000 0.279 4 V C -0.236 175.843 176.094 -0.026 0.000 1.029 4 V CA -0.730 61.597 62.300 0.045 0.000 0.870 4 V CB 1.247 33.066 31.823 -0.007 0.000 0.984 4 V HN 0.678 nan 8.190 nan 0.000 0.451 5 K N 4.035 124.445 120.400 0.017 0.000 2.253 5 K HA 0.612 4.932 4.320 0.000 0.000 0.277 5 K C -1.048 175.487 176.600 -0.109 0.000 1.053 5 K CA -0.451 55.740 56.287 -0.161 0.000 0.892 5 K CB 1.861 34.344 32.500 -0.029 0.000 1.102 5 K HN 0.467 nan 8.250 nan 0.000 0.469 6 V N 4.395 124.129 119.914 -0.300 0.000 2.417 6 V HA 0.304 4.424 4.120 0.000 0.000 0.291 6 V C -1.062 174.914 176.094 -0.197 0.000 1.024 6 V CA -0.962 61.294 62.300 -0.074 0.000 0.861 6 V CB 0.649 32.446 31.823 -0.043 0.000 0.985 6 V HN 0.551 nan 8.190 nan 0.000 0.436 7 Y N 3.200 123.591 120.300 0.152 0.000 2.334 7 Y HA 0.650 5.200 4.550 0.000 0.000 0.336 7 Y C -0.035 175.961 175.900 0.160 0.000 0.960 7 Y CA -0.965 57.232 58.100 0.162 0.000 1.164 7 Y CB 1.849 40.406 38.460 0.163 0.000 1.155 7 Y HN 0.362 nan 8.280 nan 0.000 0.478 8 V N 3.682 123.744 119.914 0.248 0.000 2.409 8 V HA 0.694 4.814 4.120 0.000 0.000 0.291 8 V C -0.491 175.701 176.094 0.164 0.000 1.020 8 V CA -0.654 61.766 62.300 0.199 0.000 0.848 8 V CB 1.447 33.345 31.823 0.125 0.000 0.990 8 V HN 0.835 nan 8.190 nan 0.000 0.430 9 S N 4.484 120.271 115.700 0.146 0.000 2.564 9 S HA 0.742 5.212 4.470 0.000 0.000 0.274 9 S C -0.982 173.667 174.600 0.083 0.000 1.124 9 S CA -0.818 57.446 58.200 0.108 0.000 0.869 9 S CB 1.890 65.151 63.200 0.102 0.000 1.105 9 S HN 0.590 nan 8.310 nan 0.000 0.472 10 L N 2.208 123.470 121.223 0.065 0.000 2.490 10 L HA 0.308 4.648 4.340 0.000 0.000 0.274 10 L C 0.260 177.157 176.870 0.045 0.000 1.201 10 L CA 0.522 55.393 54.840 0.051 0.000 0.869 10 L CB -0.109 41.976 42.059 0.042 0.000 1.123 10 L HN 0.736 nan 8.230 nan 0.000 0.484 11 K N 3.546 123.970 120.400 0.040 0.000 2.436 11 K HA 0.078 4.398 4.320 0.000 0.000 0.275 11 K C 1.242 177.856 176.600 0.023 0.000 0.999 11 K CA 0.682 56.987 56.287 0.030 0.000 0.980 11 K CB 0.392 32.909 32.500 0.027 0.000 0.919 11 K HN 0.770 nan 8.250 nan 0.000 0.484 12 E N 1.110 121.320 120.200 0.017 0.000 2.401 12 E HA -0.139 4.211 4.350 0.000 0.000 0.199 12 E C 1.472 178.078 176.600 0.011 0.000 1.023 12 E CA 1.655 58.062 56.400 0.013 0.000 0.859 12 E CB -0.497 29.207 29.700 0.007 0.000 0.780 12 E HN 0.655 nan 8.360 nan 0.000 0.523 13 S N -0.898 114.809 115.700 0.012 0.000 2.701 13 S HA 0.327 4.797 4.470 0.000 0.000 0.220 13 S C 0.457 175.064 174.600 0.012 0.000 0.954 13 S CA 0.198 58.404 58.200 0.010 0.000 0.936 13 S CB -0.170 63.035 63.200 0.009 0.000 0.777 13 S HN 0.246 nan 8.310 nan 0.000 0.518 14 V N 1.864 121.787 119.914 0.014 0.000 2.656 14 V HA 0.389 4.509 4.120 0.000 0.000 0.307 14 V C 0.045 176.147 176.094 0.014 0.000 1.051 14 V CA -1.054 61.255 62.300 0.015 0.000 0.893 14 V CB 1.822 33.656 31.823 0.019 0.000 0.999 14 V HN 0.407 nan 8.190 nan 0.000 0.426 15 L N 3.201 124.431 121.223 0.012 0.000 2.525 15 L HA 0.152 4.492 4.340 0.000 0.000 0.278 15 L C 0.112 176.990 176.870 0.014 0.000 1.218 15 L CA 0.464 55.310 54.840 0.011 0.000 0.878 15 L CB 0.228 42.291 42.059 0.007 0.000 1.127 15 L HN 0.719 nan 8.230 nan 0.000 0.492 16 D N 4.181 124.591 120.400 0.016 0.000 2.456 16 D HA 0.275 4.915 4.640 0.000 0.000 0.287 16 D C -1.707 174.605 176.300 0.020 0.000 1.186 16 D CA -1.816 52.197 54.000 0.021 0.000 0.916 16 D CB 1.101 41.916 40.800 0.025 0.000 1.029 16 D HN 0.117 nan 8.370 nan 0.000 0.498 17 P HA -0.164 nan 4.420 nan 0.000 0.216 17 P C 1.228 178.542 177.300 0.024 0.000 1.150 17 P CA 1.196 64.305 63.100 0.015 0.000 0.837 17 P CB 0.355 32.062 31.700 0.012 0.000 0.786 18 Q N -0.983 118.834 119.800 0.028 0.000 2.084 18 Q HA -0.090 4.250 4.340 0.000 0.000 0.202 18 Q C 2.440 178.465 176.000 0.042 0.000 0.978 18 Q CA 1.690 57.514 55.803 0.035 0.000 0.844 18 Q CB -1.083 27.675 28.738 0.033 0.000 0.898 18 Q HN 0.278 nan 8.270 nan 0.000 0.426 19 G N -0.038 108.786 108.800 0.040 0.000 2.422 19 G HA2 -0.238 3.722 3.960 0.000 0.000 0.218 19 G HA3 -0.238 3.722 3.960 0.000 0.000 0.218 19 G C 1.480 176.412 174.900 0.054 0.000 1.146 19 G CA 0.898 46.025 45.100 0.046 0.000 0.769 19 G HN 0.234 nan 8.290 nan 0.000 0.547 20 S N 1.048 116.775 115.700 0.045 0.000 2.356 20 S HA -0.026 4.444 4.470 0.000 0.000 0.223 20 S C 2.800 177.444 174.600 0.074 0.000 1.032 20 S CA 1.217 59.444 58.200 0.046 0.000 1.005 20 S CB -0.388 62.822 63.200 0.018 0.000 0.867 20 S HN 0.576 nan 8.310 nan 0.000 0.449 21 A N 1.012 123.874 122.820 0.069 0.000 1.933 21 A HA -0.039 4.281 4.320 0.000 0.000 0.218 21 A C 2.317 179.975 177.584 0.124 0.000 1.175 21 A CA 1.435 53.532 52.037 0.099 0.000 0.628 21 A CB -0.815 18.226 19.000 0.069 0.000 0.814 21 A HN 0.350 nan 8.150 nan 0.000 0.444 22 V N -0.058 119.913 119.914 0.094 0.000 2.427 22 V HA -0.283 3.837 4.120 0.000 0.000 0.248 22 V C 2.678 178.843 176.094 0.118 0.000 1.051 22 V CA 2.168 64.521 62.300 0.089 0.000 1.048 22 V CB -0.756 31.106 31.823 0.065 0.000 0.666 22 V HN 0.743 nan 8.190 nan 0.000 0.456 23 Q N -0.246 119.636 119.800 0.137 0.000 2.050 23 Q HA -0.299 4.041 4.340 0.000 0.000 0.202 23 Q C 2.323 178.500 176.000 0.294 0.000 0.980 23 Q CA 2.361 58.282 55.803 0.197 0.000 0.840 23 Q CB -0.201 28.637 28.738 0.166 0.000 0.898 23 Q HN 0.813 nan 8.270 nan 0.000 0.424 24 H N -0.144 118.994 119.070 0.113 0.000 2.387 24 H HA -0.035 4.521 4.556 -0.000 0.000 0.299 24 H C 1.690 177.096 175.328 0.131 0.000 1.090 24 H CA 1.891 57.989 56.048 0.083 0.000 1.332 24 H CB -0.211 29.560 29.762 0.016 0.000 1.386 24 H HN 0.367 nan 8.280 nan 0.000 0.516 25 A N 0.460 123.312 122.820 0.053 0.000 1.902 25 A HA -0.113 4.207 4.320 0.000 0.000 0.217 25 A C 2.561 180.160 177.584 0.025 0.000 1.181 25 A CA 1.540 53.575 52.037 -0.003 0.000 0.623 25 A CB -0.916 18.117 19.000 0.056 0.000 0.818 25 A HN 0.477 nan 8.150 nan 0.000 0.443 26 L N -1.683 119.599 121.223 0.099 0.000 2.046 26 L HA -0.210 4.130 4.340 0.000 0.000 0.208 26 L C 2.590 179.498 176.870 0.065 0.000 1.077 26 L CA 1.651 56.573 54.840 0.138 0.000 0.747 26 L CB -0.602 41.529 42.059 0.120 0.000 0.896 26 L HN 0.474 nan 8.230 nan 0.000 0.432 27 H N -0.824 118.234 119.070 -0.020 0.000 2.321 27 H HA -0.041 4.515 4.556 -0.000 0.000 0.300 27 H C 1.593 176.837 175.328 -0.140 0.000 1.087 27 H CA 0.849 56.859 56.048 -0.063 0.000 1.319 27 H CB -0.147 29.583 29.762 -0.053 0.000 1.379 27 H HN 0.227 nan 8.280 nan 0.000 0.501 31 Y N 2.563 122.787 120.300 -0.127 0.000 2.832 31 Y HA 0.465 5.014 4.550 -0.000 0.000 0.372 31 Y C 1.443 177.153 175.900 -0.316 0.000 1.238 31 Y CA -1.103 56.902 58.100 -0.159 0.000 1.713 31 Y CB -0.127 38.259 38.460 -0.122 0.000 1.809 31 Y HN 0.210 nan 8.280 nan 0.000 0.472 32 N N 1.051 119.608 118.700 -0.238 0.000 2.573 32 N HA -0.136 4.604 4.740 0.000 0.000 0.187 32 N C 1.433 176.785 175.510 -0.263 0.000 1.107 32 N CA 0.690 53.503 53.050 -0.396 0.000 0.918 32 N CB 0.221 38.650 38.487 -0.098 0.000 0.966 32 N HN 0.678 nan 8.380 nan 0.000 0.448 33 E N 0.462 120.586 120.200 -0.128 0.000 2.274 33 E HA -0.026 4.324 4.350 0.000 0.000 0.194 33 E C 0.575 177.152 176.600 -0.039 0.000 0.996 33 E CA 0.121 56.493 56.400 -0.046 0.000 0.840 33 E CB -0.421 29.274 29.700 -0.009 0.000 0.772 33 E HN -0.015 nan 8.360 nan 0.000 0.491 34 V N 3.006 122.861 119.914 -0.099 0.000 2.599 34 V HA -0.073 4.047 4.120 0.000 0.000 0.300 34 V C 1.262 177.425 176.094 0.115 0.000 1.034 34 V CA 0.415 62.709 62.300 -0.010 0.000 1.115 34 V CB 1.042 32.858 31.823 -0.013 0.000 0.934 34 V HN 0.154 nan 8.190 nan 0.000 0.485 35 Q N 2.158 122.018 119.800 0.101 0.000 2.423 35 Q HA 0.255 4.595 4.340 0.000 0.000 0.231 35 Q C 0.190 176.249 176.000 0.098 0.000 0.894 35 Q CA 0.433 56.304 55.803 0.114 0.000 0.938 35 Q CB 0.746 29.525 28.738 0.068 0.000 1.079 35 Q HN 0.936 nan 8.270 nan 0.000 0.552 36 D N -1.150 119.296 120.400 0.077 0.000 2.736 36 D HA 0.458 5.098 4.640 0.000 0.000 0.223 36 D C -1.658 174.674 176.300 0.054 0.000 1.231 36 D CA -0.426 53.611 54.000 0.061 0.000 0.818 36 D CB 2.236 43.060 40.800 0.040 0.000 1.587 36 D HN -0.268 nan 8.370 nan 0.000 0.463 37 V N 3.266 123.211 119.914 0.052 0.000 2.686 37 V HA 0.674 4.794 4.120 0.000 0.000 0.306 37 V C -0.785 175.333 176.094 0.039 0.000 1.065 37 V CA -0.759 61.568 62.300 0.045 0.000 0.894 37 V CB 1.846 33.703 31.823 0.055 0.000 1.004 37 V HN 0.479 nan 8.190 nan 0.000 0.424 38 R N 4.778 125.298 120.500 0.033 0.000 2.532 38 R HA 0.680 5.020 4.340 0.000 0.000 0.297 38 R C -1.345 174.979 176.300 0.040 0.000 0.984 38 R CA -0.506 55.615 56.100 0.035 0.000 0.884 38 R CB 2.366 32.685 30.300 0.031 0.000 1.182 38 R HN 0.640 nan 8.270 nan 0.000 0.442 39 I N 1.235 121.833 120.570 0.046 0.000 2.436 39 I HA 0.581 4.751 4.170 0.000 0.000 0.289 39 I C 0.523 176.681 176.117 0.067 0.000 1.010 39 I CA -0.728 60.604 61.300 0.053 0.000 1.098 39 I CB 2.398 40.425 38.000 0.046 0.000 1.266 39 I HN 0.618 nan 8.210 nan 0.000 0.434 40 G N 4.579 113.432 108.800 0.089 0.000 2.818 40 G HA2 0.584 4.544 3.960 0.000 0.000 0.286 40 G HA3 0.584 4.544 3.960 0.000 0.000 0.286 40 G C -1.325 173.649 174.900 0.123 0.000 1.364 40 G CA -0.772 44.394 45.100 0.111 0.000 0.938 40 G HN 0.442 nan 8.290 nan 0.000 0.490 41 K N -0.175 120.300 120.400 0.125 0.000 2.172 41 K HA 0.435 4.755 4.320 0.000 0.000 0.276 41 K C -1.242 175.443 176.600 0.142 0.000 1.013 41 K CA -0.402 55.951 56.287 0.110 0.000 0.913 41 K CB 1.905 34.444 32.500 0.064 0.000 1.055 41 K HN 0.568 nan 8.250 nan 0.000 0.461 45 L N 1.892 123.041 121.223 -0.124 0.000 2.305 45 L HA 0.719 5.059 4.340 0.000 0.000 0.284 45 L C 0.192 177.044 176.870 -0.031 0.000 1.013 45 L CA -1.125 53.669 54.840 -0.077 0.000 0.819 45 L CB 2.162 44.169 42.059 -0.088 0.000 1.227 45 L HN 0.567 nan 8.230 nan 0.000 0.417 46 T N 4.606 119.150 114.554 -0.017 0.000 2.728 46 T HA 0.571 4.921 4.350 0.000 0.000 0.296 46 T C 0.017 174.731 174.700 0.023 0.000 0.940 46 T CA -0.047 62.061 62.100 0.012 0.000 1.013 46 T CB 0.520 69.389 68.868 0.003 0.000 0.912 46 T HN 0.292 nan 8.240 nan 0.000 0.484 47 I N 2.716 123.327 120.570 0.068 0.000 2.465 47 I HA 0.385 4.555 4.170 0.000 0.000 0.291 47 I C 0.307 176.505 176.117 0.135 0.000 1.014 47 I CA -0.876 60.475 61.300 0.084 0.000 1.093 47 I CB 2.074 40.120 38.000 0.077 0.000 1.267 47 I HN 0.564 nan 8.210 nan 0.000 0.431 48 E N 6.424 126.673 120.200 0.082 0.000 2.248 48 E HA 0.227 4.577 4.350 0.000 0.000 0.272 48 E C -0.402 176.261 176.600 0.105 0.000 1.008 48 E CA -0.817 55.622 56.400 0.066 0.000 0.856 48 E CB 1.489 31.203 29.700 0.024 0.000 1.120 48 E HN 0.452 nan 8.360 nan 0.000 0.397 49 K N 1.668 122.132 120.400 0.106 0.000 2.485 49 K HA 0.020 4.340 4.320 0.000 0.000 0.277 49 K C -0.755 175.885 176.600 0.066 0.000 0.990 49 K CA 0.416 56.777 56.287 0.124 0.000 0.994 49 K CB 0.407 32.965 32.500 0.097 0.000 0.906 49 K HN 0.593 nan 8.250 nan 0.000 0.488 50 S N 1.803 117.537 115.700 0.056 0.000 2.819 50 S HA 0.210 4.681 4.470 0.000 0.000 0.299 50 S C -0.122 174.492 174.600 0.023 0.000 1.192 50 S CA -0.783 57.435 58.200 0.029 0.000 0.847 50 S CB 0.939 64.149 63.200 0.017 0.000 1.224 50 S HN 0.611 nan 8.310 nan 0.000 0.537 51 D N 0.529 120.937 120.400 0.012 0.000 2.269 51 D HA 0.129 4.769 4.640 0.000 0.000 0.208 51 D C 0.498 176.801 176.300 0.005 0.000 0.963 51 D CA 0.810 54.816 54.000 0.009 0.000 0.864 51 D CB -0.142 40.661 40.800 0.005 0.000 0.936 51 D HN 0.334 nan 8.370 nan 0.000 0.505 52 R N 1.211 121.711 120.500 -0.001 0.000 2.490 52 R HA 0.172 4.512 4.340 0.000 0.000 0.278 52 R C -0.276 176.016 176.300 -0.014 0.000 1.069 52 R CA -0.595 55.499 56.100 -0.010 0.000 1.080 52 R CB 0.741 31.030 30.300 -0.019 0.000 1.030 52 R HN -0.051 nan 8.270 nan 0.000 0.491 53 D N 1.904 122.293 120.400 -0.018 0.000 2.372 53 D HA -0.047 4.593 4.640 0.000 0.000 0.243 53 D C 1.117 177.383 176.300 -0.055 0.000 1.121 53 D CA -0.230 53.754 54.000 -0.026 0.000 0.898 53 D CB 0.942 41.734 40.800 -0.014 0.000 1.202 53 D HN 0.215 nan 8.370 nan 0.000 0.428 54 L N 2.650 123.818 121.223 -0.093 0.000 2.042 54 L HA -0.208 4.132 4.340 0.000 0.000 0.210 54 L C 1.733 178.522 176.870 -0.134 0.000 1.076 54 L CA 1.901 56.649 54.840 -0.154 0.000 0.749 54 L CB -0.587 41.303 42.059 -0.283 0.000 0.893 54 L HN 0.467 nan 8.230 nan 0.000 0.432 55 D N -1.430 118.940 120.400 -0.050 0.000 2.144 55 D HA -0.162 4.478 4.640 0.000 0.000 0.200 55 D C 2.030 178.315 176.300 -0.025 0.000 0.978 55 D CA 1.618 55.630 54.000 0.021 0.000 0.833 55 D CB -0.940 39.935 40.800 0.126 0.000 0.961 55 D HN 0.278 nan 8.370 nan 0.000 0.470 56 V N 0.694 120.593 119.914 -0.025 0.000 2.358 56 V HA -0.195 3.925 4.120 0.000 0.000 0.246 56 V C 2.633 178.691 176.094 -0.060 0.000 1.047 56 V CA 1.414 63.700 62.300 -0.023 0.000 1.035 56 V CB -0.682 31.131 31.823 -0.016 0.000 0.658 56 V HN 0.168 nan 8.190 nan 0.000 0.452 57 L N 0.180 121.351 121.223 -0.086 0.000 1.989 57 L HA -0.137 4.203 4.340 0.000 0.000 0.211 57 L C 2.379 179.155 176.870 -0.156 0.000 1.071 57 L CA 2.057 56.834 54.840 -0.105 0.000 0.749 57 L CB -0.695 41.303 42.059 -0.102 0.000 0.890 57 L HN 0.122 nan 8.230 nan 0.000 0.431 58 V N 0.061 119.828 119.914 -0.245 0.000 2.287 58 V HA -0.319 3.801 4.120 0.000 0.000 0.248 58 V C 2.650 178.579 176.094 -0.276 0.000 1.053 58 V CA 2.280 64.366 62.300 -0.357 0.000 1.027 58 V CB -0.787 30.575 31.823 -0.769 0.000 0.646 58 V HN 0.480 nan 8.190 nan 0.000 0.447 59 K N -0.186 120.116 120.400 -0.164 0.000 2.097 59 K HA -0.115 4.205 4.320 0.000 0.000 0.206 59 K C 1.250 177.785 176.600 -0.109 0.000 1.049 59 K CA 0.636 56.904 56.287 -0.031 0.000 0.933 59 K CB -0.069 32.519 32.500 0.145 0.000 0.717 59 K HN 0.568 nan 8.250 nan 0.000 0.442 63 E N 1.980 121.993 120.200 -0.310 0.000 2.152 63 E HA -0.076 4.274 4.350 0.000 0.000 0.192 63 E C 1.640 178.182 176.600 -0.097 0.000 0.983 63 E CA 0.999 57.310 56.400 -0.147 0.000 0.818 63 E CB -0.054 29.609 29.700 -0.062 0.000 0.758 63 E HN 0.666 nan 8.360 nan 0.000 0.467 64 K N -0.596 119.742 120.400 -0.105 0.000 2.244 64 K HA 0.089 4.409 4.320 0.000 0.000 0.200 64 K C 1.745 178.303 176.600 -0.070 0.000 1.052 64 K CA 0.297 56.541 56.287 -0.072 0.000 0.980 64 K CB 0.520 32.982 32.500 -0.063 0.000 0.838 64 K HN -0.049 nan 8.250 nan 0.000 0.481 65 L N -0.579 120.590 121.223 -0.091 0.000 2.746 65 L HA 0.196 4.536 4.340 0.000 0.000 0.230 65 L C 1.208 178.029 176.870 -0.082 0.000 1.034 65 L CA 0.553 55.348 54.840 -0.075 0.000 0.922 65 L CB 0.331 42.349 42.059 -0.068 0.000 1.496 65 L HN -0.067 nan 8.230 nan 0.000 0.498 66 L N 0.524 121.678 121.223 -0.115 0.000 2.465 66 L HA 0.267 4.607 4.340 0.000 0.000 0.224 66 L C 0.629 177.443 176.870 -0.093 0.000 1.145 66 L CA 0.612 55.387 54.840 -0.109 0.000 0.834 66 L CB -0.596 41.378 42.059 -0.141 0.000 0.944 66 L HN 0.344 nan 8.230 nan 0.000 0.451 67 A N -0.453 122.304 122.820 -0.106 0.000 2.609 67 A HA 0.527 4.847 4.320 0.000 0.000 0.291 67 A C -1.190 176.375 177.584 -0.031 0.000 1.096 67 A CA -0.582 51.422 52.037 -0.055 0.000 0.684 67 A CB 1.268 20.231 19.000 -0.061 0.000 1.282 67 A HN -0.003 nan 8.150 nan 0.000 0.412 68 N N 0.950 119.657 118.700 0.012 0.000 2.696 68 N HA 0.171 4.911 4.740 0.000 0.000 0.246 68 N C 0.771 176.312 175.510 0.051 0.000 1.057 68 N CA 0.406 53.468 53.050 0.020 0.000 0.867 68 N CB 1.102 39.600 38.487 0.019 0.000 1.141 68 N HN 0.733 nan 8.380 nan 0.000 0.517 69 T N -0.840 113.753 114.554 0.065 0.000 3.118 69 T HA -0.058 4.292 4.350 0.000 0.000 0.269 69 T C 1.609 176.353 174.700 0.073 0.000 1.166 69 T CA 0.586 62.750 62.100 0.106 0.000 1.073 69 T CB -0.083 68.865 68.868 0.133 0.000 0.884 69 T HN 0.126 nan 8.240 nan 0.000 0.550 70 V N 1.506 121.450 119.914 0.050 0.000 2.535 70 V HA 0.132 4.252 4.120 0.000 0.000 0.246 70 V C 2.295 178.411 176.094 0.038 0.000 1.045 70 V CA 1.431 63.753 62.300 0.038 0.000 1.058 70 V CB -0.254 31.585 31.823 0.027 0.000 0.689 70 V HN 0.795 nan 8.190 nan 0.000 0.461 71 I N -2.902 117.693 120.570 0.041 0.000 4.227 71 I HA 0.419 4.589 4.170 0.000 0.000 0.334 71 I C 0.280 176.427 176.117 0.049 0.000 1.341 71 I CA 0.043 61.367 61.300 0.039 0.000 1.123 71 I CB 0.400 38.419 38.000 0.032 0.000 1.097 71 I HN 0.165 nan 8.210 nan 0.000 0.399 72 E N 1.552 121.792 120.200 0.067 0.000 2.343 72 E HA 0.421 4.771 4.350 0.000 0.000 0.270 72 E C -1.324 175.348 176.600 0.119 0.000 0.895 72 E CA -0.837 55.615 56.400 0.087 0.000 0.767 72 E CB 2.126 31.883 29.700 0.094 0.000 1.248 72 E HN 0.076 nan 8.360 nan 0.000 0.440 73 D N 0.843 121.310 120.400 0.112 0.000 2.268 73 D HA 0.358 4.998 4.640 0.000 0.000 0.249 73 D C -0.951 175.461 176.300 0.187 0.000 1.008 73 D CA -0.164 53.894 54.000 0.097 0.000 0.939 73 D CB 1.373 42.190 40.800 0.028 0.000 1.170 73 D HN 0.386 nan 8.370 nan 0.000 0.468 74 Y N -1.643 118.703 120.300 0.077 0.000 2.571 74 Y HA 0.663 5.213 4.550 0.000 0.000 0.341 74 Y C -0.934 175.046 175.900 0.134 0.000 1.076 74 Y CA -1.233 56.934 58.100 0.113 0.000 1.029 74 Y CB 1.576 40.096 38.460 0.100 0.000 1.308 74 Y HN 0.450 nan 8.280 nan 0.000 0.461 75 R N 1.593 122.242 120.500 0.247 0.000 2.734 75 R HA 0.736 5.076 4.340 0.000 0.000 0.271 75 R C -2.210 174.348 176.300 0.431 0.000 1.021 75 R CA -0.921 55.267 56.100 0.146 0.000 0.893 75 R CB 2.188 32.480 30.300 -0.014 0.000 1.244 75 R HN 1.013 nan 8.270 nan 0.000 0.464 76 Y N -1.497 118.926 120.300 0.206 0.000 2.625 76 Y HA 0.705 5.255 4.550 0.000 0.000 0.338 76 Y C -1.584 174.419 175.900 0.173 0.000 1.123 76 Y CA -1.088 57.150 58.100 0.231 0.000 1.046 76 Y CB 2.163 40.722 38.460 0.164 0.000 1.299 76 Y HN 0.766 nan 8.280 nan 0.000 0.464 77 E N 1.212 121.591 120.200 0.298 0.000 2.340 77 E HA 0.660 5.010 4.350 0.000 0.000 0.273 77 E C -1.758 174.984 176.600 0.237 0.000 0.891 77 E CA -1.243 55.259 56.400 0.169 0.000 0.757 77 E CB 3.300 33.123 29.700 0.204 0.000 1.231 77 E HN 0.518 nan 8.360 nan 0.000 0.439 78 V N 1.976 121.994 119.914 0.175 0.000 2.604 78 V HA 0.438 4.558 4.120 0.000 0.000 0.305 78 V C -0.321 175.865 176.094 0.154 0.000 1.043 78 V CA -0.646 61.754 62.300 0.167 0.000 0.888 78 V CB 1.776 33.672 31.823 0.122 0.000 0.995 78 V HN 0.649 nan 8.190 nan 0.000 0.429 79 E N 1.829 122.134 120.200 0.176 0.000 2.392 79 E HA 0.498 4.848 4.350 0.000 0.000 0.269 79 E C -0.922 175.793 176.600 0.192 0.000 0.924 79 E CA -0.746 55.749 56.400 0.158 0.000 0.784 79 E CB 3.260 33.030 29.700 0.117 0.000 1.292 79 E HN 0.792 nan 8.360 nan 0.000 0.447 80 E N 0.000 120.278 120.200 0.130 0.000 2.725 80 E HA 0.000 4.350 4.350 0.000 0.000 0.291 80 E CA 0.000 56.429 56.400 0.048 0.000 0.976 80 E CB 0.000 29.701 29.700 0.002 0.000 0.812 80 E HN 0.000 nan 8.360 nan 0.000 0.440