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 1tz0_1_A DATA FIRST_RESID 2 DATA SEQUENCE GYXFIETKTF TVKEGTSNIV VERFTGEGII EKFEGFIDLS VLVKKVRRGD DATA SEQUENCE EEVVVXIRWE SEEAWKNWET SEEHLAGHRA GRGKPKPDHI INVDHAVYYV DATA SEQUENCE KSSKAAYQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 2 G C 0.000 174.863 174.900 -0.061 0.000 0.946 2 G CA 0.000 45.029 45.100 -0.118 0.000 0.502 6 I N 5.128 125.433 120.570 -0.441 0.000 2.406 6 I HA 0.374 4.546 4.170 0.003 0.000 0.290 6 I C -0.616 175.204 176.117 -0.494 0.000 0.999 6 I CA -0.651 60.463 61.300 -0.310 0.000 1.124 6 I CB 1.966 39.830 38.000 -0.227 0.000 1.289 6 I HN 0.584 nan 8.210 nan 0.000 0.441 7 E N 5.240 125.262 120.200 -0.297 0.000 2.166 7 E HA 0.459 4.811 4.350 0.003 0.000 0.275 7 E C -0.964 175.514 176.600 -0.203 0.000 0.941 7 E CA -0.487 55.706 56.400 -0.345 0.000 0.784 7 E CB 1.570 31.217 29.700 -0.088 0.000 1.115 7 E HN 0.670 nan 8.360 nan 0.000 0.399 8 T N 1.458 115.845 114.554 -0.278 0.000 2.887 8 T HA 0.482 4.834 4.350 0.003 0.000 0.288 8 T C -0.584 173.992 174.700 -0.205 0.000 1.021 8 T CA -1.018 60.979 62.100 -0.173 0.000 1.000 8 T CB 1.619 70.432 68.868 -0.091 0.000 1.034 8 T HN 0.387 nan 8.240 nan 0.000 0.467 9 K N 1.869 122.218 120.400 -0.086 0.000 2.535 9 K HA 0.470 4.792 4.320 0.003 0.000 0.253 9 K C -1.125 175.333 176.600 -0.236 0.000 0.953 9 K CA -0.484 55.744 56.287 -0.098 0.000 0.863 9 K CB 1.363 33.898 32.500 0.059 0.000 1.111 9 K HN 0.745 nan 8.250 nan 0.000 0.431 10 T N 4.872 119.249 114.554 -0.294 0.000 2.770 10 T HA 0.364 4.716 4.350 0.003 0.000 0.297 10 T C -0.755 173.746 174.700 -0.331 0.000 0.997 10 T CA -0.305 61.673 62.100 -0.202 0.000 0.949 10 T CB -0.127 68.679 68.868 -0.103 0.000 0.941 10 T HN 0.269 nan 8.240 nan 0.000 0.457 11 F N 2.310 122.263 119.950 0.005 0.000 2.391 11 F HA 0.327 4.860 4.527 0.009 0.000 0.359 11 F C 1.235 177.041 175.800 0.009 0.000 1.122 11 F CA -0.842 57.167 58.000 0.014 0.000 1.120 11 F CB 0.823 39.844 39.000 0.035 0.000 1.142 11 F HN 0.312 nan 8.300 nan 0.000 0.483 12 T N 4.389 119.023 114.554 0.133 0.000 2.771 12 T HA 0.572 4.923 4.350 0.003 0.000 0.291 12 T C -0.163 174.595 174.700 0.097 0.000 0.954 12 T CA -0.553 61.603 62.100 0.092 0.000 1.045 12 T CB 0.968 69.863 68.868 0.045 0.000 0.917 12 T HN 0.478 nan 8.240 nan 0.000 0.484 13 V N 0.747 120.718 119.914 0.095 0.000 3.130 13 V HA 0.669 4.791 4.120 0.003 0.000 0.310 13 V C -0.526 175.619 176.094 0.086 0.000 1.158 13 V CA -1.553 60.802 62.300 0.093 0.000 1.029 13 V CB 1.742 33.660 31.823 0.160 0.000 1.057 13 V HN 0.684 nan 8.190 nan 0.000 0.436 14 K N 1.113 121.571 120.400 0.096 0.000 2.355 14 K HA 0.209 4.530 4.320 0.003 0.000 0.270 14 K C 0.244 176.888 176.600 0.073 0.000 1.003 14 K CA -0.066 56.268 56.287 0.078 0.000 0.957 14 K CB 0.651 33.202 32.500 0.084 0.000 0.939 14 K HN 0.927 nan 8.250 nan 0.000 0.482 15 E N 0.665 120.896 120.200 0.051 0.000 2.608 15 E HA -0.133 4.219 4.350 0.003 0.000 0.259 15 E C 0.597 177.220 176.600 0.038 0.000 0.951 15 E CA 0.942 57.366 56.400 0.040 0.000 0.945 15 E CB 0.004 29.722 29.700 0.029 0.000 0.916 15 E HN 0.767 nan 8.360 nan 0.000 0.477 16 G N 3.080 111.899 108.800 0.032 0.000 2.176 16 G HA2 -0.313 3.649 3.960 0.003 0.000 0.253 16 G HA3 -0.313 3.649 3.960 0.003 0.000 0.253 16 G C 0.690 175.600 174.900 0.017 0.000 0.979 16 G CA 0.726 45.839 45.100 0.021 0.000 0.641 16 G HN 0.777 nan 8.290 nan 0.000 0.530 17 T N -1.794 112.784 114.554 0.039 0.000 3.084 17 T HA 0.417 4.769 4.350 0.003 0.000 0.270 17 T C 2.337 177.060 174.700 0.039 0.000 1.008 17 T CA 1.217 63.332 62.100 0.024 0.000 0.900 17 T CB 0.180 69.100 68.868 0.087 0.000 1.084 17 T HN 1.129 nan 8.240 nan 0.000 0.538 18 S N 2.637 118.369 115.700 0.053 0.000 2.387 18 S HA -0.266 4.206 4.470 0.003 0.000 0.230 18 S C 1.908 176.519 174.600 0.019 0.000 1.035 18 S CA 1.713 59.945 58.200 0.053 0.000 1.014 18 S CB -1.067 62.160 63.200 0.044 0.000 0.836 18 S HN 0.587 nan 8.310 nan 0.000 0.466 19 N N 1.527 120.223 118.700 -0.007 0.000 2.364 19 N HA 0.011 4.752 4.740 0.003 0.000 0.183 19 N C 1.454 176.939 175.510 -0.041 0.000 1.022 19 N CA 1.359 54.398 53.050 -0.018 0.000 0.883 19 N CB -0.522 37.951 38.487 -0.022 0.000 0.965 19 N HN 0.618 nan 8.380 nan 0.000 0.438 20 I N -0.692 119.820 120.570 -0.098 0.000 2.252 20 I HA -0.222 3.950 4.170 0.003 0.000 0.245 20 I C 1.773 177.853 176.117 -0.062 0.000 1.102 20 I CA 0.712 61.914 61.300 -0.163 0.000 1.385 20 I CB -0.306 37.410 38.000 -0.473 0.000 1.064 20 I HN 0.051 nan 8.210 nan 0.000 0.414 21 V N 0.601 120.516 119.914 0.002 0.000 2.343 21 V HA -0.222 3.900 4.120 0.003 0.000 0.247 21 V C 2.503 178.668 176.094 0.118 0.000 1.051 21 V CA 1.476 63.792 62.300 0.027 0.000 1.036 21 V CB -0.610 31.170 31.823 -0.071 0.000 0.654 21 V HN 0.230 nan 8.190 nan 0.000 0.451 22 V N 0.217 120.171 119.914 0.067 0.000 2.295 22 V HA -0.316 3.806 4.120 0.003 0.000 0.246 22 V C 2.478 178.626 176.094 0.091 0.000 1.049 22 V CA 2.447 64.797 62.300 0.083 0.000 1.024 22 V CB -0.649 31.199 31.823 0.041 0.000 0.648 22 V HN 0.695 nan 8.190 nan 0.000 0.447 23 E N 0.496 120.719 120.200 0.037 0.000 2.077 23 E HA -0.281 4.071 4.350 0.003 0.000 0.193 23 E C 2.454 179.050 176.600 -0.005 0.000 0.989 23 E CA 1.460 57.866 56.400 0.010 0.000 0.800 23 E CB -0.190 29.496 29.700 -0.023 0.000 0.746 23 E HN 0.480 nan 8.360 nan 0.000 0.452 24 R N -0.631 119.854 120.500 -0.026 0.000 2.117 24 R HA -0.150 4.191 4.340 0.003 0.000 0.243 24 R C 1.204 177.338 176.300 -0.278 0.000 1.143 24 R CA 1.628 57.637 56.100 -0.152 0.000 0.968 24 R CB -0.217 29.973 30.300 -0.184 0.000 0.863 24 R HN 0.211 nan 8.270 nan 0.000 0.444 25 F N -0.113 119.831 119.950 -0.009 0.000 2.660 25 F HA 0.210 4.734 4.527 -0.005 0.000 0.302 25 F C 0.004 175.832 175.800 0.047 0.000 1.103 25 F CA 0.078 58.102 58.000 0.040 0.000 1.340 25 F CB 0.899 39.939 39.000 0.066 0.000 1.048 25 F HN -0.204 nan 8.300 nan 0.000 0.551 26 T N 0.559 115.182 114.554 0.115 0.000 2.771 26 T HA 0.669 5.021 4.350 0.003 0.000 0.281 26 T C 0.171 174.896 174.700 0.042 0.000 0.982 26 T CA -0.272 61.877 62.100 0.081 0.000 0.978 26 T CB 1.170 70.071 68.868 0.056 0.000 0.930 26 T HN 0.450 nan 8.240 nan 0.000 0.447 27 G N 2.235 111.062 108.800 0.045 0.000 2.362 27 G HA2 0.061 4.023 3.960 0.003 0.000 0.656 27 G HA3 0.061 4.023 3.960 0.003 0.000 0.656 27 G C -1.082 173.834 174.900 0.026 0.000 1.376 27 G CA -1.105 44.010 45.100 0.025 0.000 0.971 27 G HN 0.757 nan 8.290 nan 0.000 0.636 28 E N -0.345 119.863 120.200 0.013 0.000 2.384 28 E HA 0.500 4.852 4.350 0.003 0.000 0.266 28 E C 0.893 177.501 176.600 0.012 0.000 1.012 28 E CA 0.800 57.203 56.400 0.004 0.000 0.901 28 E CB 0.548 30.248 29.700 0.001 0.000 0.967 28 E HN 1.033 nan 8.360 nan 0.000 0.435 29 G N 2.750 111.551 108.800 0.001 0.000 3.058 29 G HA2 0.316 4.278 3.960 0.003 0.000 0.282 29 G HA3 0.316 4.278 3.960 0.003 0.000 0.282 29 G C 0.252 175.156 174.900 0.007 0.000 1.248 29 G CA -0.468 44.651 45.100 0.031 0.000 0.822 29 G HN 0.558 nan 8.290 nan 0.000 0.579 30 I N -0.014 120.592 120.570 0.060 0.000 3.526 30 I HA 0.241 4.413 4.170 0.003 0.000 0.294 30 I C 2.351 178.400 176.117 -0.114 0.000 1.229 30 I CA 0.058 61.402 61.300 0.073 0.000 1.408 30 I CB 0.297 38.447 38.000 0.250 0.000 1.127 30 I HN 0.370 nan 8.210 nan 0.000 0.439 31 I N 2.193 122.559 120.570 -0.341 0.000 2.248 31 I HA -0.307 3.865 4.170 0.003 0.000 0.248 31 I C 2.578 177.995 176.117 -1.165 0.000 1.107 31 I CA 1.729 62.430 61.300 -0.997 0.000 1.373 31 I CB -0.081 37.283 38.000 -1.060 0.000 1.055 31 I HN 0.352 nan 8.210 nan 0.000 0.418 32 E N 0.986 120.480 120.200 -1.176 0.000 2.478 32 E HA -0.236 4.116 4.350 0.003 0.000 0.198 32 E C 1.365 177.604 176.600 -0.601 0.000 1.046 32 E CA 0.865 56.383 56.400 -1.470 0.000 0.870 32 E CB -0.200 29.012 29.700 -0.813 0.000 0.818 32 E HN 0.523 nan 8.360 nan 0.000 0.527 33 K N -0.069 120.130 120.400 -0.335 0.000 2.374 33 K HA 0.172 4.494 4.320 0.003 0.000 0.196 33 K C -0.089 176.517 176.600 0.009 0.000 1.023 33 K CA -0.318 55.907 56.287 -0.103 0.000 1.103 33 K CB 0.225 32.706 32.500 -0.032 0.000 0.848 33 K HN -0.002 nan 8.250 nan 0.000 0.528 34 F N 2.273 122.147 119.950 -0.126 0.000 2.396 34 F HA 0.136 4.664 4.527 0.002 0.000 0.343 34 F C 0.528 176.438 175.800 0.183 0.000 1.104 34 F CA -1.084 56.966 58.000 0.083 0.000 1.161 34 F CB 0.864 39.960 39.000 0.160 0.000 1.146 34 F HN -0.118 nan 8.300 nan 0.000 0.522 35 E N 3.290 123.233 120.200 -0.429 0.000 2.465 35 E HA 0.334 4.685 4.350 0.003 0.000 0.260 35 E C 0.840 177.592 176.600 0.253 0.000 0.980 35 E CA 1.389 57.710 56.400 -0.132 0.000 0.927 35 E CB 0.275 29.797 29.700 -0.296 0.000 0.934 35 E HN 0.855 nan 8.360 nan 0.000 0.459 36 G N 3.830 112.804 108.800 0.290 0.000 2.213 36 G HA2 -0.309 3.652 3.960 0.003 0.000 0.236 36 G HA3 -0.309 3.652 3.960 0.003 0.000 0.236 36 G C 0.164 175.355 174.900 0.485 0.000 0.991 36 G CA -0.091 45.253 45.100 0.407 0.000 0.629 36 G HN 0.579 nan 8.290 nan 0.000 0.517 37 F N 1.930 122.005 119.950 0.208 0.000 2.529 37 F HA 0.583 5.109 4.527 -0.001 0.000 0.365 37 F C 1.427 177.104 175.800 -0.205 0.000 1.102 37 F CA 0.247 58.056 58.000 -0.317 0.000 1.271 37 F CB 0.342 39.062 39.000 -0.466 0.000 1.120 37 F HN 0.044 nan 8.300 nan 0.000 0.579 38 I N 2.171 122.278 120.570 -0.772 0.000 2.962 38 I HA 0.124 4.296 4.170 0.003 0.000 0.246 38 I C -0.615 175.065 176.117 -0.728 0.000 1.091 38 I CA 0.137 61.135 61.300 -0.502 0.000 1.469 38 I CB 0.003 37.812 38.000 -0.318 0.000 1.324 38 I HN 0.617 nan 8.210 nan 0.000 0.461 39 D N -0.220 119.475 120.400 -1.174 0.000 2.653 39 D HA 0.449 5.091 4.640 0.003 0.000 0.258 39 D C -1.130 174.708 176.300 -0.770 0.000 1.252 39 D CA -0.528 52.974 54.000 -0.832 0.000 0.777 39 D CB 1.919 42.537 40.800 -0.305 0.000 1.339 39 D HN 0.020 nan 8.370 nan 0.000 0.422 40 L N -0.112 120.984 121.223 -0.213 0.000 2.365 40 L HA 0.807 5.149 4.340 0.003 0.000 0.273 40 L C -1.428 175.427 176.870 -0.025 0.000 1.000 40 L CA -0.152 54.650 54.840 -0.064 0.000 0.819 40 L CB 1.764 43.919 42.059 0.160 0.000 1.284 40 L HN 0.581 nan 8.230 nan 0.000 0.418 41 S N 3.297 118.966 115.700 -0.052 0.000 2.538 41 S HA 0.577 5.049 4.470 0.003 0.000 0.288 41 S C -0.965 173.611 174.600 -0.041 0.000 1.108 41 S CA -0.590 57.584 58.200 -0.042 0.000 0.971 41 S CB 2.063 65.219 63.200 -0.072 0.000 1.041 41 S HN 0.371 nan 8.310 nan 0.000 0.483 42 V N 3.730 123.633 119.914 -0.018 0.000 2.328 42 V HA 0.403 4.525 4.120 0.003 0.000 0.278 42 V C -0.913 175.169 176.094 -0.020 0.000 1.021 42 V CA -0.575 61.709 62.300 -0.027 0.000 0.838 42 V CB 0.597 32.427 31.823 0.011 0.000 0.999 42 V HN 0.649 nan 8.190 nan 0.000 0.447 43 L N 6.122 127.328 121.223 -0.029 0.000 2.265 43 L HA 0.489 4.831 4.340 0.003 0.000 0.289 43 L C -0.073 176.793 176.870 -0.006 0.000 1.033 43 L CA 0.079 54.904 54.840 -0.025 0.000 0.814 43 L CB 1.783 43.816 42.059 -0.043 0.000 1.203 43 L HN 0.405 nan 8.230 nan 0.000 0.423 44 V N 4.024 123.937 119.914 -0.001 0.000 2.350 44 V HA 0.294 4.416 4.120 0.003 0.000 0.276 44 V C 0.442 176.539 176.094 0.004 0.000 1.028 44 V CA -0.993 61.312 62.300 0.010 0.000 0.860 44 V CB 1.234 33.065 31.823 0.013 0.000 0.990 44 V HN 0.626 nan 8.190 nan 0.000 0.453 45 K N 4.340 124.745 120.400 0.008 0.000 2.401 45 K HA 0.134 4.456 4.320 0.003 0.000 0.278 45 K C 0.304 176.906 176.600 0.003 0.000 1.018 45 K CA -0.287 56.001 56.287 0.002 0.000 0.981 45 K CB 0.457 32.960 32.500 0.004 0.000 0.933 45 K HN 0.612 nan 8.250 nan 0.000 0.477 46 K N 4.562 124.960 120.400 -0.003 0.000 2.338 46 K HA 0.092 4.414 4.320 0.003 0.000 0.290 46 K C -0.781 175.819 176.600 0.000 0.000 1.069 46 K CA -0.515 55.772 56.287 -0.002 0.000 0.941 46 K CB 0.312 32.809 32.500 -0.006 0.000 1.023 46 K HN 0.435 nan 8.250 nan 0.000 0.477 47 V N 1.496 121.413 119.914 0.004 0.000 2.735 47 V HA 0.415 4.537 4.120 0.003 0.000 0.310 47 V C 0.898 176.995 176.094 0.005 0.000 1.061 47 V CA -0.998 61.305 62.300 0.005 0.000 0.913 47 V CB 1.803 33.632 31.823 0.010 0.000 1.005 47 V HN 0.824 nan 8.190 nan 0.000 0.428 48 R N 1.647 122.150 120.500 0.004 0.000 2.062 48 R HA 0.185 4.527 4.340 0.003 0.000 0.231 48 R C 0.704 177.007 176.300 0.005 0.000 1.136 48 R CA 1.703 57.805 56.100 0.003 0.000 0.948 48 R CB 0.155 30.456 30.300 0.002 0.000 0.845 48 R HN 0.884 nan 8.270 nan 0.000 0.430 49 R N -2.695 117.809 120.500 0.007 0.000 2.902 49 R HA 0.469 4.811 4.340 0.003 0.000 0.264 49 R C -0.157 176.150 176.300 0.012 0.000 1.059 49 R CA -0.313 55.792 56.100 0.010 0.000 0.935 49 R CB 0.206 30.512 30.300 0.009 0.000 1.325 49 R HN 0.320 nan 8.270 nan 0.000 0.438 50 G N 0.612 109.421 108.800 0.014 0.000 2.545 50 G HA2 -0.185 3.777 3.960 0.003 0.000 0.216 50 G HA3 -0.185 3.777 3.960 0.003 0.000 0.216 50 G C -1.334 173.579 174.900 0.022 0.000 1.314 50 G CA -0.127 44.983 45.100 0.016 0.000 0.906 50 G HN 0.576 nan 8.290 nan 0.000 0.563 51 D N 1.778 122.192 120.400 0.024 0.000 2.423 51 D HA 0.441 5.083 4.640 0.003 0.000 0.238 51 D C 0.892 177.212 176.300 0.034 0.000 1.142 51 D CA 0.636 54.655 54.000 0.032 0.000 0.884 51 D CB 0.791 41.609 40.800 0.030 0.000 1.199 51 D HN 0.521 nan 8.370 nan 0.000 0.438 52 E N 0.405 120.633 120.200 0.046 0.000 2.232 52 E HA 0.400 4.752 4.350 0.003 0.000 0.265 52 E C -0.332 176.304 176.600 0.060 0.000 1.001 52 E CA -0.727 55.702 56.400 0.048 0.000 0.870 52 E CB 1.717 31.450 29.700 0.054 0.000 1.175 52 E HN 0.330 nan 8.360 nan 0.000 0.407 53 E N 1.052 121.286 120.200 0.056 0.000 2.263 53 E HA 0.369 4.720 4.350 0.003 0.000 0.268 53 E C -1.819 174.825 176.600 0.073 0.000 0.884 53 E CA -0.602 55.838 56.400 0.067 0.000 0.766 53 E CB 1.664 31.387 29.700 0.038 0.000 1.196 53 E HN 0.165 nan 8.360 nan 0.000 0.416 54 V N 4.430 124.417 119.914 0.121 0.000 2.444 54 V HA 0.350 4.472 4.120 0.003 0.000 0.294 54 V C -0.399 175.785 176.094 0.150 0.000 1.022 54 V CA -0.841 61.528 62.300 0.116 0.000 0.850 54 V CB 1.630 33.522 31.823 0.116 0.000 0.992 54 V HN 0.509 nan 8.190 nan 0.000 0.426 55 V N 6.037 125.985 119.914 0.057 0.000 2.370 55 V HA 0.464 4.586 4.120 0.003 0.000 0.283 55 V C 0.269 176.346 176.094 -0.029 0.000 1.023 55 V CA -0.363 61.945 62.300 0.014 0.000 0.857 55 V CB 1.595 33.396 31.823 -0.037 0.000 0.985 55 V HN 0.635 nan 8.190 nan 0.000 0.443 59 R N 4.358 124.532 120.500 -0.544 0.000 2.312 59 R HA 0.589 4.931 4.340 0.003 0.000 0.311 59 R C -1.666 174.332 176.300 -0.504 0.000 1.004 59 R CA -0.497 55.380 56.100 -0.371 0.000 0.902 59 R CB 1.655 31.777 30.300 -0.296 0.000 1.073 59 R HN 0.438 nan 8.270 nan 0.000 0.457 60 W N 0.616 121.909 121.300 -0.013 0.000 2.844 60 W HA 0.300 4.965 4.660 0.008 0.000 0.340 60 W C 0.973 177.576 176.519 0.140 0.000 1.093 60 W CA -0.668 56.741 57.345 0.106 0.000 1.212 60 W CB 1.264 30.909 29.460 0.307 0.000 1.422 60 W HN 0.604 nan 8.180 nan 0.000 0.515 61 E N 0.910 121.341 120.200 0.385 0.000 2.153 61 E HA -0.120 4.232 4.350 0.003 0.000 0.194 61 E C 0.519 177.292 176.600 0.289 0.000 0.988 61 E CA 1.288 57.849 56.400 0.269 0.000 0.811 61 E CB 0.176 30.002 29.700 0.211 0.000 0.746 61 E HN 0.367 nan 8.360 nan 0.000 0.466 62 S N -1.747 114.156 115.700 0.337 0.000 2.611 62 S HA 0.159 4.631 4.470 0.003 0.000 0.268 62 S C 0.358 175.014 174.600 0.093 0.000 1.156 62 S CA -0.914 57.435 58.200 0.249 0.000 0.817 62 S CB 1.713 65.005 63.200 0.153 0.000 1.122 62 S HN 0.070 nan 8.310 nan 0.000 0.466 63 E N 0.817 120.920 120.200 -0.162 0.000 2.077 63 E HA -0.212 4.140 4.350 0.003 0.000 0.193 63 E C 1.364 177.798 176.600 -0.277 0.000 0.989 63 E CA 1.902 57.855 56.400 -0.745 0.000 0.800 63 E CB -0.266 29.111 29.700 -0.538 0.000 0.746 63 E HN 0.768 nan 8.360 nan 0.000 0.452 64 E N 0.548 120.698 120.200 -0.084 0.000 2.085 64 E HA -0.225 4.127 4.350 0.003 0.000 0.194 64 E C 2.101 178.703 176.600 0.003 0.000 0.994 64 E CA 1.190 57.576 56.400 -0.024 0.000 0.801 64 E CB -0.271 29.443 29.700 0.023 0.000 0.743 64 E HN 0.355 nan 8.360 nan 0.000 0.453 65 A N 1.123 123.984 122.820 0.068 0.000 1.902 65 A HA -0.180 4.141 4.320 0.003 0.000 0.217 65 A C 1.950 179.467 177.584 -0.111 0.000 1.181 65 A CA 1.332 53.476 52.037 0.178 0.000 0.623 65 A CB -1.027 18.206 19.000 0.389 0.000 0.818 65 A HN 0.549 nan 8.150 nan 0.000 0.443 66 W N 0.861 121.764 121.300 -0.661 0.000 2.358 66 W HA -0.173 4.487 4.660 0.001 0.000 0.303 66 W C 2.058 178.285 176.519 -0.487 0.000 1.208 66 W CA 2.100 58.774 57.345 -1.119 0.000 1.274 66 W CB -0.099 28.795 29.460 -0.944 0.000 1.138 66 W HN 0.256 nan 8.180 nan 0.000 0.515 67 K N 0.159 120.288 120.400 -0.453 0.000 2.155 67 K HA -0.124 4.198 4.320 0.003 0.000 0.203 67 K C 1.961 178.349 176.600 -0.354 0.000 1.052 67 K CA 1.628 57.596 56.287 -0.533 0.000 0.948 67 K CB -0.500 31.838 32.500 -0.270 0.000 0.728 67 K HN 0.242 nan 8.250 nan 0.000 0.448 68 N N -0.302 118.308 118.700 -0.150 0.000 2.084 68 N HA -0.211 4.531 4.740 0.003 0.000 0.190 68 N C 1.486 176.936 175.510 -0.100 0.000 1.030 68 N CA 1.165 54.250 53.050 0.058 0.000 0.849 68 N CB -0.209 38.495 38.487 0.362 0.000 1.012 68 N HN 0.387 nan 8.380 nan 0.000 0.423 69 W N 2.429 123.323 121.300 -0.675 0.000 2.342 69 W HA -0.171 4.491 4.660 0.005 0.000 0.297 69 W C 1.058 177.294 176.519 -0.471 0.000 1.213 69 W CA 1.004 57.711 57.345 -1.063 0.000 1.251 69 W CB 0.076 28.961 29.460 -0.958 0.000 1.136 69 W HN 0.114 nan 8.180 nan 0.000 0.526 70 E N -0.187 119.619 120.200 -0.657 0.000 2.338 70 E HA -0.146 4.206 4.350 0.003 0.000 0.197 70 E C 2.078 178.390 176.600 -0.482 0.000 1.007 70 E CA 1.817 57.849 56.400 -0.612 0.000 0.849 70 E CB -0.656 28.586 29.700 -0.762 0.000 0.774 70 E HN 0.401 nan 8.360 nan 0.000 0.506 71 T N -2.188 112.137 114.554 -0.381 0.000 3.118 71 T HA 0.053 4.405 4.350 0.003 0.000 0.260 71 T C 1.214 175.732 174.700 -0.303 0.000 1.139 71 T CA 0.039 61.974 62.100 -0.276 0.000 1.085 71 T CB 0.186 68.968 68.868 -0.142 0.000 0.934 71 T HN -0.138 nan 8.240 nan 0.000 0.518 72 S N 0.953 116.389 115.700 -0.440 0.000 2.580 72 S HA 0.162 4.634 4.470 0.003 0.000 0.274 72 S C 0.993 175.300 174.600 -0.489 0.000 1.329 72 S CA -0.652 57.315 58.200 -0.388 0.000 1.036 72 S CB 0.592 63.499 63.200 -0.488 0.000 0.919 72 S HN 0.346 nan 8.310 nan 0.000 0.515 73 E N 1.975 122.017 120.200 -0.263 0.000 2.479 73 E HA 0.083 4.435 4.350 0.003 0.000 0.193 73 E C 0.299 176.807 176.600 -0.153 0.000 1.049 73 E CA 0.205 56.471 56.400 -0.222 0.000 0.870 73 E CB 0.120 29.755 29.700 -0.107 0.000 0.944 73 E HN 0.586 nan 8.360 nan 0.000 0.492 74 E N 0.405 120.541 120.200 -0.107 0.000 2.451 74 E HA 0.076 4.428 4.350 0.003 0.000 0.194 74 E C -0.129 176.612 176.600 0.236 0.000 1.027 74 E CA -0.142 56.317 56.400 0.099 0.000 0.914 74 E CB -0.021 29.826 29.700 0.244 0.000 1.054 74 E HN 0.486 nan 8.360 nan 0.000 0.461 75 H N 0.401 119.406 119.070 -0.107 0.000 2.732 75 H HA 0.270 4.829 4.556 0.004 0.000 0.351 75 H C 0.070 175.474 175.328 0.127 0.000 1.090 75 H CA 0.054 56.134 56.048 0.055 0.000 1.431 75 H CB 1.025 30.734 29.762 -0.087 0.000 1.447 75 H HN -0.070 nan 8.280 nan 0.000 0.582 76 L N 1.576 122.988 121.223 0.314 0.000 2.370 76 L HA 0.450 4.792 4.340 0.003 0.000 0.266 76 L C -0.057 176.802 176.870 -0.019 0.000 1.002 76 L CA -1.062 53.858 54.840 0.133 0.000 0.818 76 L CB 1.912 44.048 42.059 0.129 0.000 1.325 76 L HN 0.639 nan 8.230 nan 0.000 0.418 77 A N 1.161 123.940 122.820 -0.069 0.000 2.488 77 A HA 0.459 4.781 4.320 0.003 0.000 0.249 77 A C 1.193 178.571 177.584 -0.342 0.000 1.083 77 A CA 0.656 52.589 52.037 -0.174 0.000 0.768 77 A CB -0.173 18.760 19.000 -0.111 0.000 1.017 77 A HN 1.207 nan 8.150 nan 0.000 0.496 78 G N 1.817 110.211 108.800 -0.678 0.000 2.175 78 G HA2 -0.272 3.690 3.960 0.003 0.000 0.265 78 G HA3 -0.272 3.690 3.960 0.003 0.000 0.265 78 G C 0.483 175.101 174.900 -0.470 0.000 0.979 78 G CA 0.732 45.165 45.100 -1.112 0.000 0.663 78 G HN 1.940 nan 8.290 nan 0.000 0.533 79 H N -1.299 117.752 119.070 -0.033 0.000 2.741 79 H HA -0.201 4.355 4.556 0.000 0.000 0.305 79 H C 1.084 176.423 175.328 0.018 0.000 1.169 79 H CA 2.074 58.171 56.048 0.081 0.000 1.144 79 H CB -1.591 28.271 29.762 0.168 0.000 1.397 79 H HN 1.246 nan 8.280 nan 0.000 0.409 80 R N -1.706 118.813 120.500 0.032 0.000 2.766 80 R HA 0.869 5.211 4.340 0.003 0.000 0.270 80 R C -1.104 175.196 176.300 0.000 0.000 1.035 80 R CA -0.528 55.582 56.100 0.018 0.000 0.911 80 R CB 1.311 31.607 30.300 -0.008 0.000 1.243 80 R HN 0.100 nan 8.270 nan 0.000 0.460 81 A N 0.224 123.046 122.820 0.004 0.000 2.306 81 A HA 0.876 5.198 4.320 0.003 0.000 0.330 81 A C 0.461 178.036 177.584 -0.015 0.000 1.146 81 A CA -0.127 51.910 52.037 -0.001 0.000 0.827 81 A CB 0.625 19.632 19.000 0.011 0.000 1.178 81 A HN 1.481 nan 8.150 nan 0.000 0.490 82 G N 0.577 109.367 108.800 -0.018 0.000 2.610 82 G HA2 -0.065 3.897 3.960 0.003 0.000 0.304 82 G HA3 -0.065 3.897 3.960 0.003 0.000 0.304 82 G C -0.119 174.762 174.900 -0.033 0.000 1.309 82 G CA -0.261 44.826 45.100 -0.021 0.000 0.906 82 G HN 0.943 nan 8.290 nan 0.000 0.521 83 R N -0.418 120.064 120.500 -0.030 0.000 2.828 83 R HA 0.538 4.880 4.340 0.003 0.000 0.270 83 R C 0.766 177.038 176.300 -0.048 0.000 1.244 83 R CA 0.256 56.335 56.100 -0.035 0.000 1.143 83 R CB 0.025 30.309 30.300 -0.027 0.000 1.128 83 R HN 1.676 nan 8.270 nan 0.000 0.587 84 G N 0.322 109.093 108.800 -0.049 0.000 2.532 84 G HA2 0.328 4.289 3.960 0.003 0.000 0.300 84 G HA3 0.328 4.289 3.960 0.003 0.000 0.300 84 G C -0.915 173.959 174.900 -0.044 0.000 1.911 84 G CA -0.312 44.764 45.100 -0.040 0.000 0.948 84 G HN 0.476 nan 8.290 nan 0.000 0.453 85 K N 0.841 121.216 120.400 -0.041 0.000 1.646 85 K HA 0.528 4.850 4.320 0.003 0.000 0.290 85 K C -2.624 173.965 176.600 -0.019 0.000 0.812 85 K CA -0.536 55.729 56.287 -0.036 0.000 0.389 85 K CB 0.967 33.451 32.500 -0.027 0.000 2.951 85 K HN 0.254 nan 8.250 nan 0.000 1.045 86 P HA 0.357 nan 4.420 nan 0.000 0.253 86 P C -1.945 175.381 177.300 0.043 0.000 1.667 86 P CA -0.384 62.725 63.100 0.016 0.000 1.118 86 P CB 0.663 32.367 31.700 0.007 0.000 1.595 87 K N 4.295 124.746 120.400 0.086 0.000 2.575 87 K HA 0.314 4.636 4.320 0.003 0.000 0.236 87 K C -1.947 174.770 176.600 0.196 0.000 0.976 87 K CA -1.524 54.838 56.287 0.125 0.000 0.985 87 K CB 1.831 34.395 32.500 0.107 0.000 1.198 87 K HN 0.132 nan 8.250 nan 0.000 0.464 88 P HA -0.053 nan 4.420 nan 0.000 0.241 88 P C -0.423 176.886 177.300 0.015 0.000 1.191 88 P CA 0.599 63.720 63.100 0.035 0.000 0.771 88 P CB 0.401 32.121 31.700 0.034 0.000 0.929 89 D N 0.081 120.540 120.400 0.099 0.000 2.117 89 D HA -0.200 4.442 4.640 0.003 0.000 0.197 89 D C 1.927 178.281 176.300 0.091 0.000 0.987 89 D CA 1.253 55.306 54.000 0.089 0.000 0.829 89 D CB -0.870 39.992 40.800 0.103 0.000 0.961 89 D HN 0.455 nan 8.370 nan 0.000 0.460 90 H N -0.071 119.018 119.070 0.031 0.000 2.551 90 H HA 0.133 4.693 4.556 0.006 0.000 0.266 90 H C 0.474 175.835 175.328 0.053 0.000 0.977 90 H CA 0.012 56.080 56.048 0.033 0.000 1.163 90 H CB -0.388 29.387 29.762 0.021 0.000 1.381 90 H HN 0.154 nan 8.280 nan 0.000 0.581 91 I N 1.367 121.687 120.570 -0.418 0.000 2.395 91 I HA 0.050 4.222 4.170 0.003 0.000 0.289 91 I C 1.052 177.133 176.117 -0.059 0.000 1.023 91 I CA -0.281 60.873 61.300 -0.243 0.000 1.350 91 I CB 1.581 39.461 38.000 -0.200 0.000 1.409 91 I HN 0.026 nan 8.210 nan 0.000 0.507 92 I N 4.256 124.823 120.570 -0.005 0.000 2.947 92 I HA 0.098 4.270 4.170 0.003 0.000 0.263 92 I C 0.763 176.888 176.117 0.015 0.000 1.130 92 I CA 0.459 61.765 61.300 0.012 0.000 1.448 92 I CB 0.219 38.232 38.000 0.022 0.000 1.222 92 I HN 0.625 nan 8.210 nan 0.000 0.453 93 N N 0.300 119.014 118.700 0.023 0.000 2.405 93 N HA 0.334 5.076 4.740 0.003 0.000 0.274 93 N C -1.778 173.723 175.510 -0.016 0.000 1.170 93 N CA -0.189 52.864 53.050 0.005 0.000 0.848 93 N CB 3.051 41.537 38.487 -0.002 0.000 1.629 93 N HN -0.246 nan 8.380 nan 0.000 0.481 94 V N 2.162 122.039 119.914 -0.060 0.000 2.443 94 V HA 0.398 4.520 4.120 0.003 0.000 0.293 94 V C -0.600 175.408 176.094 -0.142 0.000 1.021 94 V CA -0.739 61.448 62.300 -0.188 0.000 0.848 94 V CB 1.427 33.157 31.823 -0.154 0.000 0.998 94 V HN 0.639 nan 8.190 nan 0.000 0.424 95 D N 1.590 121.887 120.400 -0.173 0.000 2.423 95 D HA 0.502 5.144 4.640 0.003 0.000 0.235 95 D C -1.247 175.028 176.300 -0.042 0.000 1.011 95 D CA -0.292 53.660 54.000 -0.080 0.000 0.963 95 D CB 2.145 42.907 40.800 -0.063 0.000 1.349 95 D HN 0.652 nan 8.370 nan 0.000 0.508 96 H N -0.319 118.690 119.070 -0.102 0.000 2.806 96 H HA 0.684 5.242 4.556 0.002 0.000 0.367 96 H C -1.794 173.469 175.328 -0.107 0.000 1.136 96 H CA -0.633 55.364 56.048 -0.084 0.000 1.178 96 H CB 1.831 31.574 29.762 -0.031 0.000 1.718 96 H HN 0.453 nan 8.280 nan 0.000 0.540 97 A N 3.310 125.828 122.820 -0.503 0.000 2.587 97 A HA 0.594 4.916 4.320 0.003 0.000 0.293 97 A C -1.138 175.998 177.584 -0.747 0.000 1.087 97 A CA -0.240 51.488 52.037 -0.515 0.000 0.692 97 A CB 1.421 20.161 19.000 -0.432 0.000 1.291 97 A HN 0.532 nan 8.150 nan 0.000 0.407 98 V N -1.579 117.843 119.914 -0.819 0.000 2.914 98 V HA 0.949 5.071 4.120 0.003 0.000 0.314 98 V C -1.318 174.103 176.094 -1.121 0.000 1.084 98 V CA -0.934 60.785 62.300 -0.968 0.000 0.963 98 V CB 1.367 32.585 31.823 -1.008 0.000 1.025 98 V HN 0.889 nan 8.190 nan 0.000 0.432 99 Y N 0.887 120.621 120.300 -0.944 0.000 2.504 99 Y HA 0.701 5.253 4.550 0.003 0.000 0.344 99 Y C -1.030 174.442 175.900 -0.713 0.000 1.023 99 Y CA -0.761 56.950 58.100 -0.649 0.000 1.020 99 Y CB 2.162 40.377 38.460 -0.409 0.000 1.282 99 Y HN 0.679 nan 8.280 nan 0.000 0.454 100 Y N 1.104 121.394 120.300 -0.017 0.000 2.313 100 Y HA 0.435 4.987 4.550 0.004 0.000 0.332 100 Y C -0.016 175.823 175.900 -0.101 0.000 1.071 100 Y CA -1.178 56.934 58.100 0.020 0.000 1.169 100 Y CB 0.945 39.413 38.460 0.015 0.000 1.192 100 Y HN 0.260 nan 8.280 nan 0.000 0.487 101 V N 5.384 125.345 119.914 0.077 0.000 2.352 101 V HA 0.065 4.187 4.120 0.003 0.000 0.253 101 V C 0.752 176.760 176.094 -0.143 0.000 1.083 101 V CA -0.133 62.156 62.300 -0.018 0.000 0.993 101 V CB 0.162 32.003 31.823 0.030 0.000 1.111 101 V HN 0.832 nan 8.190 nan 0.000 0.490 102 K N 2.065 122.293 120.400 -0.287 0.000 2.393 102 K HA 0.193 4.515 4.320 0.003 0.000 0.193 102 K C 0.669 177.197 176.600 -0.120 0.000 1.026 102 K CA 0.253 56.263 56.287 -0.461 0.000 1.064 102 K CB 0.639 32.846 32.500 -0.488 0.000 0.833 102 K HN 0.571 nan 8.250 nan 0.000 0.521 103 S N 0.294 115.959 115.700 -0.058 0.000 2.537 103 S HA 0.438 4.910 4.470 0.003 0.000 0.271 103 S C -1.555 173.043 174.600 -0.003 0.000 1.148 103 S CA -0.623 57.575 58.200 -0.004 0.000 0.868 103 S CB 1.638 64.833 63.200 -0.009 0.000 1.115 103 S HN 0.203 nan 8.310 nan 0.000 0.461 104 S N 2.167 117.875 115.700 0.014 0.000 2.587 104 S HA 0.810 5.282 4.470 0.003 0.000 0.269 104 S C -1.926 172.683 174.600 0.015 0.000 1.154 104 S CA -1.093 57.111 58.200 0.006 0.000 0.824 104 S CB 1.464 64.668 63.200 0.007 0.000 1.118 104 S HN 1.054 nan 8.310 nan 0.000 0.462 105 K N -0.137 120.269 120.400 0.011 0.000 2.542 105 K HA 0.832 5.154 4.320 0.003 0.000 0.259 105 K C -0.761 175.850 176.600 0.018 0.000 0.932 105 K CA -1.036 55.264 56.287 0.022 0.000 0.820 105 K CB 1.861 34.380 32.500 0.032 0.000 1.345 105 K HN 0.930 nan 8.250 nan 0.000 0.432 106 A N 1.537 124.369 122.820 0.021 0.000 2.261 106 A HA 0.806 5.128 4.320 0.003 0.000 0.323 106 A C -0.161 177.444 177.584 0.036 0.000 1.107 106 A CA -0.535 51.511 52.037 0.015 0.000 0.883 106 A CB 0.785 19.787 19.000 0.003 0.000 1.251 106 A HN 0.966 nan 8.150 nan 0.000 0.502 107 A N -0.357 122.481 122.820 0.030 0.000 2.587 107 A HA 0.334 4.656 4.320 0.003 0.000 0.235 107 A C 0.018 177.650 177.584 0.081 0.000 1.044 107 A CA 0.208 52.279 52.037 0.056 0.000 0.754 107 A CB -0.565 18.456 19.000 0.036 0.000 0.968 107 A HN 1.109 nan 8.150 nan 0.000 0.509 108 Y N 1.368 121.664 120.300 -0.007 0.000 2.578 108 Y HA 0.314 4.865 4.550 0.002 0.000 0.339 108 Y C 0.646 176.544 175.900 -0.004 0.000 1.231 108 Y CA 1.341 59.438 58.100 -0.005 0.000 1.461 108 Y CB 0.393 38.849 38.460 -0.005 0.000 1.323 108 Y HN 0.853 nan 8.280 nan 0.000 0.590 109 Q N 0.000 119.360 119.800 -0.733 0.000 2.315 109 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 109 Q CA 0.000 55.500 55.803 -0.505 0.000 1.022 109 Q CB 0.000 28.577 28.738 -0.268 0.000 1.108 109 Q HN 0.000 nan 8.270 nan 0.000 0.481