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 3bey_1_A DATA FIRST_RESID 7 DATA SEQUENCE RFLEELPEVA ESFKNFREAV RSEGKLTERE KLLISVACSV AVRCDACTRR DATA SEQUENCE HAEEALEAGI TEGELAEAAA VAALIRAGSA XNTASAIFR 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.356 176.300 0.094 0.000 0.893 7 R CA 0.000 56.143 56.100 0.071 0.000 0.921 7 R CB 0.000 30.354 30.300 0.089 0.000 0.687 8 F N 2.553 122.497 119.950 -0.010 0.000 2.084 8 F HA 0.133 4.644 4.527 -0.026 0.000 0.296 8 F C 1.760 177.547 175.800 -0.021 0.000 1.111 8 F CA 1.871 59.858 58.000 -0.022 0.000 1.224 8 F CB -0.320 38.658 39.000 -0.037 0.000 0.991 8 F HN 0.243 nan 8.300 nan 0.000 0.471 9 L N 0.398 121.563 121.223 -0.097 0.000 2.043 9 L HA -0.270 4.054 4.340 -0.027 0.000 0.212 9 L C 2.543 179.312 176.870 -0.169 0.000 1.075 9 L CA 2.049 56.786 54.840 -0.172 0.000 0.752 9 L CB -1.064 41.011 42.059 0.027 0.000 0.891 9 L HN 0.281 nan 8.230 nan 0.000 0.432 10 E N 0.248 120.398 120.200 -0.084 0.000 2.147 10 E HA -0.279 4.055 4.350 -0.027 0.000 0.199 10 E C 1.955 178.497 176.600 -0.097 0.000 1.005 10 E CA 1.413 57.776 56.400 -0.062 0.000 0.810 10 E CB 0.080 29.766 29.700 -0.023 0.000 0.736 10 E HN 0.427 nan 8.360 nan 0.000 0.460 11 E N -0.268 119.837 120.200 -0.159 0.000 2.204 11 E HA -0.096 4.237 4.350 -0.027 0.000 0.195 11 E C 0.320 176.822 176.600 -0.163 0.000 0.990 11 E CA 0.773 57.078 56.400 -0.159 0.000 0.821 11 E CB 0.083 29.659 29.700 -0.206 0.000 0.750 11 E HN 0.341 nan 8.360 nan 0.000 0.477 12 L N 0.747 121.848 121.223 -0.203 0.000 2.442 12 L HA 0.223 4.547 4.340 -0.027 0.000 0.261 12 L C -2.042 174.768 176.870 -0.101 0.000 1.000 12 L CA -1.643 53.106 54.840 -0.152 0.000 0.882 12 L CB 2.138 44.077 42.059 -0.200 0.000 1.207 12 L HN -0.228 nan 8.230 nan 0.000 0.443 13 P HA -0.155 nan 4.420 nan 0.000 0.213 13 P C 1.216 178.509 177.300 -0.012 0.000 1.170 13 P CA 1.196 64.279 63.100 -0.029 0.000 0.898 13 P CB 0.409 32.096 31.700 -0.022 0.000 0.787 14 E N -0.326 119.867 120.200 -0.013 0.000 2.023 14 E HA -0.147 4.187 4.350 -0.027 0.000 0.196 14 E C 2.135 178.745 176.600 0.017 0.000 1.003 14 E CA 1.839 58.240 56.400 0.002 0.000 0.809 14 E CB -1.321 28.377 29.700 -0.003 0.000 0.755 14 E HN 0.200 nan 8.360 nan 0.000 0.449 15 V N -0.223 119.692 119.914 0.002 0.000 2.407 15 V HA -0.112 3.991 4.120 -0.027 0.000 0.248 15 V C 2.336 178.478 176.094 0.079 0.000 1.055 15 V CA 1.998 64.313 62.300 0.025 0.000 1.049 15 V CB -0.899 30.912 31.823 -0.020 0.000 0.662 15 V HN 0.175 nan 8.190 nan 0.000 0.455 16 A N 0.340 123.185 122.820 0.042 0.000 1.933 16 A HA -0.192 4.112 4.320 -0.027 0.000 0.218 16 A C 2.181 179.862 177.584 0.161 0.000 1.175 16 A CA 2.010 54.110 52.037 0.105 0.000 0.628 16 A CB -0.638 18.379 19.000 0.028 0.000 0.814 16 A HN 0.672 nan 8.150 nan 0.000 0.444 17 E N 0.731 120.989 120.200 0.096 0.000 2.047 17 E HA -0.139 4.195 4.350 -0.027 0.000 0.191 17 E C 2.287 178.946 176.600 0.099 0.000 0.987 17 E CA 1.849 58.298 56.400 0.082 0.000 0.799 17 E CB -0.380 29.348 29.700 0.047 0.000 0.752 17 E HN 0.644 nan 8.360 nan 0.000 0.449 18 S N -0.274 115.492 115.700 0.109 0.000 2.359 18 S HA -0.203 4.251 4.470 -0.027 0.000 0.224 18 S C 2.103 176.814 174.600 0.185 0.000 1.035 18 S CA 1.157 59.429 58.200 0.119 0.000 1.018 18 S CB -0.934 62.325 63.200 0.099 0.000 0.876 18 S HN 0.381 nan 8.310 nan 0.000 0.448 19 F N 2.850 122.858 119.950 0.096 0.000 2.126 19 F HA 0.016 4.526 4.527 -0.027 0.000 0.299 19 F C 2.344 178.255 175.800 0.184 0.000 1.096 19 F CA 1.831 59.929 58.000 0.164 0.000 1.255 19 F CB -0.611 38.467 39.000 0.130 0.000 0.997 19 F HN 0.172 nan 8.300 nan 0.000 0.479 20 K N 0.715 121.131 120.400 0.027 0.000 2.063 20 K HA -0.202 4.102 4.320 -0.027 0.000 0.208 20 K C 1.795 178.324 176.600 -0.118 0.000 1.048 20 K CA 2.188 58.425 56.287 -0.084 0.000 0.928 20 K CB -0.559 31.962 32.500 0.036 0.000 0.713 20 K HN 0.477 nan 8.250 nan 0.000 0.442 21 N N -1.092 117.592 118.700 -0.028 0.000 2.142 21 N HA -0.128 4.596 4.740 -0.027 0.000 0.186 21 N C 1.606 177.100 175.510 -0.027 0.000 1.023 21 N CA 1.099 54.140 53.050 -0.015 0.000 0.852 21 N CB -0.220 38.287 38.487 0.033 0.000 0.998 21 N HN 0.167 nan 8.380 nan 0.000 0.424 22 F N 2.247 122.112 119.950 -0.141 0.000 2.171 22 F HA -0.110 4.400 4.527 -0.028 0.000 0.300 22 F C 2.541 178.217 175.800 -0.207 0.000 1.090 22 F CA 1.106 59.023 58.000 -0.139 0.000 1.293 22 F CB 0.014 38.955 39.000 -0.098 0.000 1.013 22 F HN -0.134 nan 8.300 nan 0.000 0.486 23 R N 0.311 120.482 120.500 -0.548 0.000 2.066 23 R HA -0.199 4.125 4.340 -0.027 0.000 0.232 23 R C 2.194 178.263 176.300 -0.385 0.000 1.131 23 R CA 1.834 57.576 56.100 -0.596 0.000 0.955 23 R CB -0.477 29.484 30.300 -0.565 0.000 0.851 23 R HN 0.288 nan 8.270 nan 0.000 0.432 24 E N 0.350 120.394 120.200 -0.259 0.000 2.150 24 E HA -0.083 4.251 4.350 -0.027 0.000 0.193 24 E C 1.651 178.150 176.600 -0.168 0.000 0.985 24 E CA 1.450 57.749 56.400 -0.167 0.000 0.814 24 E CB -0.132 29.505 29.700 -0.106 0.000 0.752 24 E HN 0.472 nan 8.360 nan 0.000 0.466 25 A N 0.234 122.938 122.820 -0.193 0.000 1.877 25 A HA -0.160 4.143 4.320 -0.027 0.000 0.216 25 A C 2.457 179.925 177.584 -0.194 0.000 1.186 25 A CA 2.133 54.076 52.037 -0.156 0.000 0.620 25 A CB -1.108 17.823 19.000 -0.115 0.000 0.822 25 A HN 0.345 nan 8.150 nan 0.000 0.443 26 V N -2.166 117.552 119.914 -0.328 0.000 2.667 26 V HA -0.084 4.020 4.120 -0.027 0.000 0.252 26 V C 2.224 178.198 176.094 -0.199 0.000 1.065 26 V CA 2.167 64.297 62.300 -0.285 0.000 1.083 26 V CB -0.840 30.726 31.823 -0.429 0.000 0.692 26 V HN 0.523 nan 8.190 nan 0.000 0.468 27 R N 0.531 120.912 120.500 -0.198 0.000 2.093 27 R HA 0.059 4.383 4.340 -0.027 0.000 0.224 27 R C 1.786 178.029 176.300 -0.095 0.000 1.101 27 R CA 1.284 57.304 56.100 -0.134 0.000 0.979 27 R CB -0.104 30.122 30.300 -0.123 0.000 0.877 27 R HN 0.571 nan 8.270 nan 0.000 0.441 28 S N 0.867 116.510 115.700 -0.095 0.000 2.618 28 S HA 0.090 4.544 4.470 -0.027 0.000 0.242 28 S C -0.277 174.288 174.600 -0.059 0.000 0.972 28 S CA -0.257 57.903 58.200 -0.066 0.000 1.004 28 S CB 0.258 63.423 63.200 -0.059 0.000 0.778 28 S HN 0.209 nan 8.310 nan 0.000 0.459 29 E N 1.172 121.332 120.200 -0.067 0.000 2.354 29 E HA 0.225 4.559 4.350 -0.027 0.000 0.269 29 E C 0.907 177.483 176.600 -0.040 0.000 1.036 29 E CA -0.114 56.255 56.400 -0.053 0.000 0.876 29 E CB 1.332 30.996 29.700 -0.060 0.000 1.009 29 E HN 0.355 nan 8.360 nan 0.000 0.416 30 G N 3.758 112.540 108.800 -0.030 0.000 3.042 30 G HA2 -0.066 3.877 3.960 -0.027 0.000 0.212 30 G HA3 -0.066 3.877 3.960 -0.027 0.000 0.212 30 G C 1.116 176.004 174.900 -0.020 0.000 1.166 30 G CA -0.044 45.041 45.100 -0.024 0.000 0.767 30 G HN 0.455 nan 8.290 nan 0.000 0.546 31 K N -0.493 119.895 120.400 -0.021 0.000 2.217 31 K HA 0.191 4.495 4.320 -0.027 0.000 0.202 31 K C 0.378 176.967 176.600 -0.018 0.000 1.051 31 K CA 0.423 56.699 56.287 -0.017 0.000 0.952 31 K CB 0.099 32.590 32.500 -0.015 0.000 0.736 31 K HN 0.238 nan 8.250 nan 0.000 0.453 32 L N 1.424 122.634 121.223 -0.023 0.000 2.346 32 L HA 0.206 4.530 4.340 -0.027 0.000 0.274 32 L C 0.531 177.386 176.870 -0.025 0.000 1.007 32 L CA -0.950 53.875 54.840 -0.024 0.000 0.818 32 L CB 1.791 43.833 42.059 -0.028 0.000 1.284 32 L HN 0.099 nan 8.230 nan 0.000 0.424 33 T N -2.341 112.201 114.554 -0.021 0.000 2.734 33 T HA -0.017 4.317 4.350 -0.027 0.000 0.314 33 T C 0.929 175.615 174.700 -0.023 0.000 1.057 33 T CA -0.158 61.931 62.100 -0.019 0.000 1.047 33 T CB 1.227 70.086 68.868 -0.015 0.000 0.991 33 T HN 0.706 nan 8.240 nan 0.000 0.540 34 E N 0.406 120.594 120.200 -0.020 0.000 2.077 34 E HA -0.141 4.192 4.350 -0.027 0.000 0.193 34 E C 2.370 178.958 176.600 -0.019 0.000 0.989 34 E CA 1.410 57.798 56.400 -0.021 0.000 0.800 34 E CB -0.283 29.407 29.700 -0.016 0.000 0.746 34 E HN 0.742 nan 8.360 nan 0.000 0.452 35 R N 0.348 120.839 120.500 -0.015 0.000 2.105 35 R HA -0.151 4.173 4.340 -0.027 0.000 0.239 35 R C 2.049 178.339 176.300 -0.016 0.000 1.135 35 R CA 1.958 58.050 56.100 -0.012 0.000 0.967 35 R CB -0.110 30.185 30.300 -0.009 0.000 0.861 35 R HN 0.270 nan 8.270 nan 0.000 0.442 36 E N -0.092 120.096 120.200 -0.020 0.000 2.107 36 E HA -0.137 4.197 4.350 -0.027 0.000 0.191 36 E C 1.898 178.478 176.600 -0.033 0.000 0.982 36 E CA 1.070 57.456 56.400 -0.023 0.000 0.809 36 E CB 0.089 29.776 29.700 -0.021 0.000 0.756 36 E HN 0.344 nan 8.360 nan 0.000 0.459 37 K N 0.344 120.721 120.400 -0.040 0.000 2.097 37 K HA -0.103 4.201 4.320 -0.027 0.000 0.205 37 K C 1.999 178.557 176.600 -0.071 0.000 1.050 37 K CA 0.609 56.861 56.287 -0.058 0.000 0.938 37 K CB 0.011 32.474 32.500 -0.061 0.000 0.718 37 K HN 0.002 nan 8.250 nan 0.000 0.442 38 L N 0.687 121.881 121.223 -0.048 0.000 2.072 38 L HA -0.101 4.222 4.340 -0.027 0.000 0.205 38 L C 2.016 178.864 176.870 -0.038 0.000 1.079 38 L CA 1.244 56.061 54.840 -0.039 0.000 0.752 38 L CB -0.478 41.577 42.059 -0.008 0.000 0.906 38 L HN 0.083 nan 8.230 nan 0.000 0.436 39 L N -0.968 120.238 121.223 -0.028 0.000 2.141 39 L HA -0.143 4.181 4.340 -0.027 0.000 0.209 39 L C 2.253 179.104 176.870 -0.031 0.000 1.094 39 L CA 1.581 56.409 54.840 -0.020 0.000 0.763 39 L CB -0.402 41.648 42.059 -0.014 0.000 0.908 39 L HN 0.193 nan 8.230 nan 0.000 0.437 40 I N -2.066 118.475 120.570 -0.048 0.000 2.406 40 I HA -0.216 3.938 4.170 -0.027 0.000 0.249 40 I C 2.291 178.358 176.117 -0.084 0.000 1.122 40 I CA 0.735 62.002 61.300 -0.054 0.000 1.431 40 I CB -0.238 37.730 38.000 -0.054 0.000 1.087 40 I HN 0.108 nan 8.210 nan 0.000 0.424 41 S N 0.475 116.088 115.700 -0.145 0.000 2.382 41 S HA -0.134 4.319 4.470 -0.027 0.000 0.228 41 S C 2.097 176.596 174.600 -0.169 0.000 1.027 41 S CA 1.160 59.186 58.200 -0.289 0.000 0.991 41 S CB -0.206 62.655 63.200 -0.564 0.000 0.823 41 S HN 0.214 nan 8.310 nan 0.000 0.469 42 V N 1.874 121.754 119.914 -0.056 0.000 2.307 42 V HA -0.159 3.944 4.120 -0.027 0.000 0.245 42 V C 2.657 178.759 176.094 0.014 0.000 1.045 42 V CA 1.641 63.956 62.300 0.025 0.000 1.024 42 V CB -1.238 30.604 31.823 0.032 0.000 0.651 42 V HN 0.529 nan 8.190 nan 0.000 0.449 43 A N -0.833 121.984 122.820 -0.005 0.000 1.883 43 A HA -0.281 4.022 4.320 -0.027 0.000 0.217 43 A C 2.358 179.944 177.584 0.003 0.000 1.186 43 A CA 2.389 54.426 52.037 -0.000 0.000 0.624 43 A CB -1.223 17.773 19.000 -0.006 0.000 0.822 43 A HN 0.594 nan 8.150 nan 0.000 0.444 44 C N -0.800 118.495 119.300 -0.008 0.000 2.425 44 C HA -0.046 4.397 4.460 -0.027 0.000 0.277 44 C C 3.274 178.278 174.990 0.023 0.000 1.280 44 C CA 1.226 60.245 59.018 0.002 0.000 1.744 44 C CB -1.288 26.444 27.740 -0.012 0.000 1.989 44 C HN 0.626 nan 8.230 nan 0.000 0.491 45 S N 0.680 116.403 115.700 0.038 0.000 2.368 45 S HA -0.144 4.309 4.470 -0.027 0.000 0.225 45 S C 1.896 176.527 174.600 0.052 0.000 1.030 45 S CA 1.571 59.817 58.200 0.077 0.000 0.999 45 S CB -0.308 62.977 63.200 0.142 0.000 0.844 45 S HN 0.503 nan 8.310 nan 0.000 0.459 46 V N 1.790 121.728 119.914 0.039 0.000 2.358 46 V HA -0.123 3.980 4.120 -0.027 0.000 0.246 46 V C 2.588 178.695 176.094 0.021 0.000 1.047 46 V CA 1.546 63.862 62.300 0.028 0.000 1.035 46 V CB -1.123 30.714 31.823 0.023 0.000 0.658 46 V HN 0.530 nan 8.190 nan 0.000 0.452 47 A N -0.853 121.979 122.820 0.019 0.000 1.972 47 A HA -0.136 4.168 4.320 -0.027 0.000 0.219 47 A C 2.230 179.825 177.584 0.017 0.000 1.169 47 A CA 1.917 53.963 52.037 0.016 0.000 0.635 47 A CB -0.404 18.604 19.000 0.014 0.000 0.810 47 A HN 0.372 nan 8.150 nan 0.000 0.446 48 V N -0.867 119.061 119.914 0.023 0.000 3.596 48 V HA 0.156 4.260 4.120 -0.027 0.000 0.289 48 V C 0.530 176.636 176.094 0.019 0.000 1.336 48 V CA 0.215 62.528 62.300 0.022 0.000 1.137 48 V CB -1.226 30.615 31.823 0.029 0.000 0.966 48 V HN 0.627 nan 8.190 nan 0.000 0.428 49 R N -0.365 120.147 120.500 0.019 0.000 3.336 49 R HA -0.196 4.127 4.340 -0.027 0.000 0.260 49 R C 0.026 176.334 176.300 0.015 0.000 1.032 49 R CA 0.790 56.899 56.100 0.015 0.000 0.693 49 R CB -2.368 27.938 30.300 0.009 0.000 1.134 49 R HN 0.535 nan 8.270 nan 0.000 0.433 50 C N 0.236 119.550 119.300 0.023 0.000 2.258 50 C HA 0.274 4.718 4.460 -0.027 0.000 0.321 50 C C 1.471 176.474 174.990 0.022 0.000 1.168 50 C CA -0.845 58.185 59.018 0.020 0.000 1.531 50 C CB 0.608 28.367 27.740 0.031 0.000 2.095 50 C HN 0.500 nan 8.230 nan 0.000 0.449 51 D N 3.103 123.509 120.400 0.009 0.000 2.144 51 D HA -0.067 4.557 4.640 -0.027 0.000 0.199 51 D C 2.171 178.471 176.300 0.000 0.000 0.984 51 D CA 1.862 55.866 54.000 0.006 0.000 0.834 51 D CB 0.141 40.941 40.800 0.000 0.000 0.955 51 D HN 0.773 nan 8.370 nan 0.000 0.465 52 A N -0.010 122.806 122.820 -0.008 0.000 1.933 52 A HA -0.177 4.127 4.320 -0.027 0.000 0.218 52 A C 2.303 179.865 177.584 -0.036 0.000 1.175 52 A CA 1.235 53.259 52.037 -0.022 0.000 0.628 52 A CB -0.862 18.123 19.000 -0.025 0.000 0.814 52 A HN 0.397 nan 8.150 nan 0.000 0.444 53 C N -1.254 118.042 119.300 -0.007 0.000 2.453 53 C HA -0.048 4.396 4.460 -0.027 0.000 0.277 53 C C 2.968 177.984 174.990 0.042 0.000 1.262 53 C CA 1.326 60.348 59.018 0.007 0.000 1.718 53 C CB -1.561 26.253 27.740 0.122 0.000 2.031 53 C HN 0.613 nan 8.230 nan 0.000 0.480 54 T N 0.367 114.962 114.554 0.069 0.000 2.720 54 T HA -0.195 4.139 4.350 -0.027 0.000 0.268 54 T C 2.072 176.797 174.700 0.042 0.000 1.037 54 T CA 1.327 63.474 62.100 0.079 0.000 1.144 54 T CB -0.285 68.614 68.868 0.051 0.000 0.864 54 T HN 0.515 nan 8.240 nan 0.000 0.444 55 R N 0.518 121.019 120.500 0.003 0.000 2.070 55 R HA -0.101 4.223 4.340 -0.027 0.000 0.233 55 R C 2.686 178.966 176.300 -0.033 0.000 1.137 55 R CA 1.644 57.737 56.100 -0.011 0.000 0.945 55 R CB -0.141 30.148 30.300 -0.018 0.000 0.845 55 R HN 0.126 nan 8.270 nan 0.000 0.430 56 R N 0.116 120.558 120.500 -0.096 0.000 2.083 56 R HA -0.151 4.172 4.340 -0.027 0.000 0.237 56 R C 2.037 178.251 176.300 -0.143 0.000 1.137 56 R CA 2.001 58.005 56.100 -0.159 0.000 0.951 56 R CB -0.808 29.328 30.300 -0.274 0.000 0.851 56 R HN 0.419 nan 8.270 nan 0.000 0.434 57 H N -0.267 118.810 119.070 0.013 0.000 2.462 57 H HA 0.148 4.687 4.556 -0.028 0.000 0.292 57 H C 1.774 177.105 175.328 0.005 0.000 1.049 57 H CA 1.328 57.381 56.048 0.008 0.000 1.334 57 H CB -0.289 29.479 29.762 0.009 0.000 1.404 57 H HN 0.433 nan 8.280 nan 0.000 0.544 58 A N 1.618 124.502 122.820 0.106 0.000 1.873 58 A HA -0.168 4.136 4.320 -0.027 0.000 0.215 58 A C 2.325 179.933 177.584 0.040 0.000 1.186 58 A CA 1.557 53.631 52.037 0.062 0.000 0.616 58 A CB -0.281 18.745 19.000 0.042 0.000 0.823 58 A HN 0.629 nan 8.150 nan 0.000 0.442 59 E N -0.058 120.157 120.200 0.025 0.000 2.208 59 E HA -0.185 4.149 4.350 -0.027 0.000 0.193 59 E C 1.575 178.187 176.600 0.020 0.000 0.988 59 E CA 1.141 57.550 56.400 0.015 0.000 0.828 59 E CB -0.390 29.311 29.700 0.002 0.000 0.763 59 E HN 0.739 nan 8.360 nan 0.000 0.478 60 E N 0.937 121.157 120.200 0.033 0.000 2.150 60 E HA -0.115 4.219 4.350 -0.027 0.000 0.193 60 E C 2.059 178.681 176.600 0.038 0.000 0.985 60 E CA 0.988 57.412 56.400 0.040 0.000 0.814 60 E CB -0.032 29.713 29.700 0.075 0.000 0.752 60 E HN 0.409 nan 8.360 nan 0.000 0.466 61 A N 0.738 123.584 122.820 0.043 0.000 1.930 61 A HA -0.036 4.267 4.320 -0.027 0.000 0.215 61 A C 2.095 179.691 177.584 0.019 0.000 1.176 61 A CA 0.503 52.558 52.037 0.029 0.000 0.632 61 A CB -0.326 18.693 19.000 0.032 0.000 0.819 61 A HN 0.105 nan 8.150 nan 0.000 0.445 62 L N 0.211 121.445 121.223 0.019 0.000 2.093 62 L HA -0.164 4.160 4.340 -0.027 0.000 0.208 62 L C 2.300 179.176 176.870 0.010 0.000 1.085 62 L CA 1.588 56.435 54.840 0.013 0.000 0.755 62 L CB -0.468 41.598 42.059 0.012 0.000 0.904 62 L HN 0.684 nan 8.230 nan 0.000 0.435 63 E N 0.253 120.459 120.200 0.011 0.000 2.463 63 E HA 0.049 4.383 4.350 -0.027 0.000 0.191 63 E C 0.978 177.582 176.600 0.007 0.000 1.083 63 E CA 0.516 56.921 56.400 0.008 0.000 0.872 63 E CB 0.235 29.939 29.700 0.008 0.000 0.966 63 E HN 0.342 nan 8.360 nan 0.000 0.491 64 A N 0.498 123.322 122.820 0.008 0.000 2.609 64 A HA 0.580 4.884 4.320 -0.027 0.000 0.286 64 A C 1.394 178.980 177.584 0.004 0.000 1.138 64 A CA 0.096 52.136 52.037 0.005 0.000 0.960 64 A CB 0.316 19.320 19.000 0.006 0.000 1.208 64 A HN 0.427 nan 8.150 nan 0.000 0.541 65 G N 0.034 108.837 108.800 0.004 0.000 2.299 65 G HA2 -0.229 3.715 3.960 -0.027 0.000 0.237 65 G HA3 -0.229 3.715 3.960 -0.027 0.000 0.237 65 G C 0.302 175.204 174.900 0.004 0.000 1.027 65 G CA 0.057 45.159 45.100 0.003 0.000 0.619 65 G HN 0.531 nan 8.290 nan 0.000 0.513 66 I N 3.178 123.751 120.570 0.005 0.000 2.752 66 I HA 0.240 4.394 4.170 -0.027 0.000 0.289 66 I C 1.520 177.640 176.117 0.006 0.000 1.197 66 I CA 0.974 62.277 61.300 0.005 0.000 1.432 66 I CB 0.601 38.605 38.000 0.007 0.000 1.359 66 I HN 0.417 nan 8.210 nan 0.000 0.571 67 T N 1.139 115.696 114.554 0.005 0.000 2.922 67 T HA 0.223 4.556 4.350 -0.027 0.000 0.285 67 T C 0.893 175.597 174.700 0.006 0.000 1.005 67 T CA -0.766 61.337 62.100 0.005 0.000 1.061 67 T CB 1.698 70.568 68.868 0.004 0.000 1.007 67 T HN 0.633 nan 8.240 nan 0.000 0.502 68 E N 1.808 122.012 120.200 0.006 0.000 2.086 68 E HA -0.151 4.183 4.350 -0.027 0.000 0.200 68 E C 2.318 178.922 176.600 0.006 0.000 1.012 68 E CA 1.500 57.904 56.400 0.007 0.000 0.812 68 E CB -0.708 28.996 29.700 0.006 0.000 0.743 68 E HN 0.933 nan 8.360 nan 0.000 0.453 69 G N 0.768 109.571 108.800 0.005 0.000 2.442 69 G HA2 -0.291 3.653 3.960 -0.027 0.000 0.219 69 G HA3 -0.291 3.653 3.960 -0.027 0.000 0.219 69 G C 1.216 176.119 174.900 0.004 0.000 1.141 69 G CA 0.796 45.899 45.100 0.004 0.000 0.763 69 G HN 0.256 nan 8.290 nan 0.000 0.554 70 E N -0.069 120.133 120.200 0.004 0.000 2.152 70 E HA 0.038 4.371 4.350 -0.027 0.000 0.192 70 E C 2.494 179.097 176.600 0.005 0.000 0.983 70 E CA 0.257 56.659 56.400 0.004 0.000 0.818 70 E CB -0.119 29.583 29.700 0.003 0.000 0.758 70 E HN 0.391 nan 8.360 nan 0.000 0.467 71 L N 0.472 121.699 121.223 0.007 0.000 2.156 71 L HA -0.070 4.254 4.340 -0.027 0.000 0.208 71 L C 2.530 179.406 176.870 0.009 0.000 1.095 71 L CA 0.638 55.484 54.840 0.010 0.000 0.770 71 L CB -0.362 41.706 42.059 0.014 0.000 0.914 71 L HN 0.132 nan 8.230 nan 0.000 0.439 72 A N 0.118 122.943 122.820 0.008 0.000 1.930 72 A HA -0.228 4.076 4.320 -0.027 0.000 0.217 72 A C 2.184 179.772 177.584 0.006 0.000 1.175 72 A CA 1.747 53.788 52.037 0.007 0.000 0.627 72 A CB -0.326 18.678 19.000 0.006 0.000 0.815 72 A HN 0.370 nan 8.150 nan 0.000 0.443 73 E N 0.519 120.722 120.200 0.005 0.000 2.106 73 E HA -0.009 4.325 4.350 -0.027 0.000 0.192 73 E C 1.928 178.530 176.600 0.004 0.000 0.984 73 E CA 1.515 57.917 56.400 0.004 0.000 0.806 73 E CB -0.488 29.214 29.700 0.003 0.000 0.750 73 E HN 0.429 nan 8.360 nan 0.000 0.458 74 A N 0.949 123.772 122.820 0.004 0.000 1.902 74 A HA -0.011 4.292 4.320 -0.027 0.000 0.217 74 A C 2.476 180.063 177.584 0.005 0.000 1.181 74 A CA 2.084 54.123 52.037 0.003 0.000 0.623 74 A CB -1.090 17.912 19.000 0.002 0.000 0.818 74 A HN 0.396 nan 8.150 nan 0.000 0.443 75 A N -0.044 122.781 122.820 0.008 0.000 1.902 75 A HA 0.129 4.432 4.320 -0.027 0.000 0.217 75 A C 2.524 180.112 177.584 0.007 0.000 1.181 75 A CA 2.205 54.247 52.037 0.009 0.000 0.623 75 A CB -1.106 17.901 19.000 0.011 0.000 0.818 75 A HN 1.111 nan 8.150 nan 0.000 0.443 76 A N -0.471 122.353 122.820 0.006 0.000 1.892 76 A HA -0.085 4.219 4.320 -0.027 0.000 0.218 76 A C 2.243 179.830 177.584 0.005 0.000 1.188 76 A CA 2.044 54.085 52.037 0.006 0.000 0.631 76 A CB -1.075 17.928 19.000 0.005 0.000 0.822 76 A HN 0.459 nan 8.150 nan 0.000 0.447 77 V N -0.199 119.718 119.914 0.004 0.000 2.343 77 V HA -0.261 3.842 4.120 -0.027 0.000 0.247 77 V C 3.051 179.148 176.094 0.005 0.000 1.051 77 V CA 1.970 64.273 62.300 0.004 0.000 1.036 77 V CB -1.334 30.490 31.823 0.002 0.000 0.654 77 V HN 0.638 nan 8.190 nan 0.000 0.451 78 A N 0.040 122.864 122.820 0.006 0.000 1.940 78 A HA -0.142 4.161 4.320 -0.027 0.000 0.219 78 A C 2.402 179.991 177.584 0.008 0.000 1.176 78 A CA 2.170 54.211 52.037 0.007 0.000 0.631 78 A CB -0.731 18.274 19.000 0.009 0.000 0.814 78 A HN 0.590 nan 8.150 nan 0.000 0.446 79 A N -0.757 122.068 122.820 0.007 0.000 1.969 79 A HA 0.054 4.357 4.320 -0.027 0.000 0.218 79 A C 2.093 179.681 177.584 0.007 0.000 1.169 79 A CA 1.576 53.617 52.037 0.007 0.000 0.635 79 A CB -0.491 18.513 19.000 0.007 0.000 0.810 79 A HN 0.690 nan 8.150 nan 0.000 0.445 80 L N -0.267 120.960 121.223 0.007 0.000 2.093 80 L HA -0.070 4.254 4.340 -0.027 0.000 0.208 80 L C 1.950 178.825 176.870 0.008 0.000 1.085 80 L CA 1.582 56.426 54.840 0.007 0.000 0.755 80 L CB -0.326 41.736 42.059 0.006 0.000 0.904 80 L HN 0.298 nan 8.230 nan 0.000 0.435 81 I N -0.409 120.166 120.570 0.007 0.000 2.353 81 I HA -0.167 3.986 4.170 -0.027 0.000 0.248 81 I C 2.615 178.737 176.117 0.009 0.000 1.119 81 I CA 1.075 62.380 61.300 0.008 0.000 1.417 81 I CB -1.263 36.742 38.000 0.008 0.000 1.078 81 I HN 0.349 nan 8.210 nan 0.000 0.421 82 R N 0.801 121.306 120.500 0.008 0.000 2.092 82 R HA -0.071 4.252 4.340 -0.027 0.000 0.231 82 R C 2.278 178.583 176.300 0.008 0.000 1.119 82 R CA 1.503 57.608 56.100 0.008 0.000 0.970 82 R CB -0.284 30.021 30.300 0.008 0.000 0.864 82 R HN 0.340 nan 8.270 nan 0.000 0.440 83 A N 0.619 123.444 122.820 0.008 0.000 1.930 83 A HA 0.016 4.320 4.320 -0.027 0.000 0.215 83 A C 2.362 179.953 177.584 0.011 0.000 1.176 83 A CA 1.386 53.429 52.037 0.009 0.000 0.632 83 A CB -0.782 18.223 19.000 0.009 0.000 0.819 83 A HN 0.419 nan 8.150 nan 0.000 0.445 84 G N 0.391 109.197 108.800 0.011 0.000 2.421 84 G HA2 -0.209 3.734 3.960 -0.027 0.000 0.216 84 G HA3 -0.209 3.734 3.960 -0.027 0.000 0.216 84 G C 1.969 176.877 174.900 0.014 0.000 1.171 84 G CA 1.791 46.899 45.100 0.013 0.000 0.775 84 G HN 0.790 nan 8.290 nan 0.000 0.543 85 S N 1.172 116.879 115.700 0.012 0.000 2.383 85 S HA 0.242 4.695 4.470 -0.027 0.000 0.229 85 S C 1.694 176.302 174.600 0.013 0.000 1.030 85 S CA 0.950 59.157 58.200 0.012 0.000 1.002 85 S CB -0.466 62.740 63.200 0.011 0.000 0.829 85 S HN 0.713 nan 8.310 nan 0.000 0.467 89 T N 0.182 114.750 114.554 0.024 0.000 2.821 89 T HA 0.081 4.415 4.350 -0.027 0.000 0.267 89 T C 1.741 176.450 174.700 0.015 0.000 1.046 89 T CA 1.451 63.561 62.100 0.017 0.000 1.139 89 T CB -0.513 68.360 68.868 0.007 0.000 0.871 89 T HN 0.451 nan 8.240 nan 0.000 0.454 90 A N 2.021 124.851 122.820 0.017 0.000 2.076 90 A HA -0.092 4.211 4.320 -0.027 0.000 0.220 90 A C 2.498 180.101 177.584 0.031 0.000 1.160 90 A CA 1.814 53.853 52.037 0.004 0.000 0.653 90 A CB -0.818 18.190 19.000 0.014 0.000 0.801 90 A HN 0.605 nan 8.150 nan 0.000 0.455 91 S N -0.308 115.453 115.700 0.101 0.000 2.474 91 S HA 0.177 4.631 4.470 -0.027 0.000 0.235 91 S C 1.695 176.415 174.600 0.201 0.000 0.997 91 S CA 0.887 59.225 58.200 0.231 0.000 0.949 91 S CB -0.431 62.874 63.200 0.174 0.000 0.766 91 S HN 0.860 nan 8.310 nan 0.000 0.517 92 A N 1.842 124.702 122.820 0.067 0.000 2.239 92 A HA 0.308 4.611 4.320 -0.027 0.000 0.209 92 A C 1.929 179.485 177.584 -0.047 0.000 1.171 92 A CA 0.630 52.685 52.037 0.031 0.000 0.768 92 A CB -0.986 18.021 19.000 0.012 0.000 0.790 92 A HN 0.876 nan 8.150 nan 0.000 0.478 93 I N -4.956 115.503 120.570 -0.185 0.000 3.251 93 I HA 0.203 4.357 4.170 -0.027 0.000 0.277 93 I C 0.155 176.018 176.117 -0.423 0.000 1.268 93 I CA -0.032 61.064 61.300 -0.340 0.000 1.449 93 I CB -0.212 37.492 38.000 -0.493 0.000 1.083 93 I HN 0.078 nan 8.210 nan 0.000 0.464 94 F N 1.930 121.881 119.950 0.001 0.000 2.377 94 F HA 0.502 5.029 4.527 -0.000 0.000 0.328 94 F C 1.277 177.078 175.800 0.001 0.000 1.094 94 F CA -0.774 57.226 58.000 0.001 0.000 1.093 94 F CB 0.536 39.537 39.000 0.001 0.000 1.214 94 F HN -0.209 nan 8.300 nan 0.000 0.518 95 R N 0.000 120.616 120.500 0.194 0.000 2.786 95 R HA 0.000 4.324 4.340 -0.027 0.000 0.208 95 R CA 0.000 56.162 56.100 0.104 0.000 0.921 95 R CB 0.000 30.347 30.300 0.079 0.000 0.687 95 R HN 0.000 nan 8.270 nan 0.000 0.535