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 3e0z_1_B DATA FIRST_RESID 2 DATA SEQUENCE ITSIARQSII LKCLRQKSVL VSNYELYYTA GLAKKCFGIA VDADXEPKQL DATA SEQUENCE LEELQKHIDK VSPADEQEKY LIHLLGNYEP DDTHDEQTVE LFHXGETEEH DATA SEQUENCE IWQVSIT 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 175.982 176.117 -0.226 0.000 1.063 2 I CA 0.000 61.134 61.300 -0.277 0.000 1.566 2 I CB 0.000 37.674 38.000 -0.543 0.000 1.214 3 T N -0.487 113.963 114.554 -0.173 0.000 2.812 3 T HA -0.113 4.234 4.350 -0.006 0.000 0.264 3 T C 1.941 176.559 174.700 -0.136 0.000 1.042 3 T CA 1.653 63.680 62.100 -0.121 0.000 1.140 3 T CB -0.474 68.351 68.868 -0.072 0.000 0.870 3 T HN 0.409 nan 8.240 nan 0.000 0.445 4 S N 1.891 117.522 115.700 -0.116 0.000 2.368 4 S HA -0.010 4.456 4.470 -0.006 0.000 0.224 4 S C 2.116 176.648 174.600 -0.113 0.000 1.029 4 S CA 0.917 59.050 58.200 -0.112 0.000 0.988 4 S CB -0.975 62.176 63.200 -0.080 0.000 0.838 4 S HN 0.539 nan 8.310 nan 0.000 0.462 5 I N 2.408 122.922 120.570 -0.094 0.000 2.179 5 I HA -0.167 4.000 4.170 -0.006 0.000 0.242 5 I C 3.103 179.182 176.117 -0.063 0.000 1.088 5 I CA 1.269 62.529 61.300 -0.066 0.000 1.357 5 I CB -0.659 37.310 38.000 -0.052 0.000 1.051 5 I HN 0.441 nan 8.210 nan 0.000 0.409 6 A N 0.659 123.434 122.820 -0.075 0.000 1.877 6 A HA -0.248 4.069 4.320 -0.006 0.000 0.216 6 A C 2.432 179.918 177.584 -0.163 0.000 1.186 6 A CA 1.839 53.850 52.037 -0.043 0.000 0.620 6 A CB -0.665 18.354 19.000 0.032 0.000 0.822 6 A HN 0.371 nan 8.150 nan 0.000 0.443 7 R N -0.470 119.801 120.500 -0.381 0.000 2.073 7 R HA -0.221 4.116 4.340 -0.006 0.000 0.234 7 R C 2.433 178.561 176.300 -0.287 0.000 1.134 7 R CA 1.993 57.652 56.100 -0.736 0.000 0.952 7 R CB -0.401 29.444 30.300 -0.759 0.000 0.850 7 R HN 0.694 nan 8.270 nan 0.000 0.433 8 Q N -0.138 119.570 119.800 -0.152 0.000 2.084 8 Q HA -0.173 4.163 4.340 -0.006 0.000 0.202 8 Q C 2.088 178.096 176.000 0.013 0.000 0.978 8 Q CA 2.065 57.841 55.803 -0.045 0.000 0.844 8 Q CB -0.151 28.563 28.738 -0.039 0.000 0.898 8 Q HN 0.343 nan 8.270 nan 0.000 0.426 9 S N -0.203 115.503 115.700 0.010 0.000 2.359 9 S HA -0.136 4.331 4.470 -0.006 0.000 0.224 9 S C 1.896 176.560 174.600 0.107 0.000 1.035 9 S CA 1.204 59.435 58.200 0.052 0.000 1.018 9 S CB -0.255 62.974 63.200 0.048 0.000 0.876 9 S HN 0.451 nan 8.310 nan 0.000 0.448 10 I N 1.761 122.418 120.570 0.146 0.000 2.226 10 I HA -0.126 4.041 4.170 -0.006 0.000 0.245 10 I C 2.283 178.600 176.117 0.332 0.000 1.100 10 I CA 1.171 62.631 61.300 0.267 0.000 1.374 10 I CB -1.336 36.907 38.000 0.406 0.000 1.057 10 I HN 0.382 nan 8.210 nan 0.000 0.413 11 I N 0.391 121.151 120.570 0.318 0.000 2.163 11 I HA -0.326 3.840 4.170 -0.006 0.000 0.243 11 I C 2.571 178.828 176.117 0.234 0.000 1.085 11 I CA 1.408 62.942 61.300 0.390 0.000 1.347 11 I CB -0.320 37.856 38.000 0.293 0.000 1.044 11 I HN 0.160 nan 8.210 nan 0.000 0.408 12 L N 0.301 121.605 121.223 0.134 0.000 2.083 12 L HA -0.213 4.123 4.340 -0.006 0.000 0.209 12 L C 2.546 179.422 176.870 0.010 0.000 1.083 12 L CA 1.451 56.326 54.840 0.058 0.000 0.752 12 L CB -0.520 41.563 42.059 0.039 0.000 0.899 12 L HN 0.195 nan 8.230 nan 0.000 0.433 13 K N -0.758 119.673 120.400 0.052 0.000 2.057 13 K HA -0.140 4.176 4.320 -0.006 0.000 0.206 13 K C 2.174 178.675 176.600 -0.165 0.000 1.050 13 K CA 1.531 57.822 56.287 0.007 0.000 0.935 13 K CB -0.260 32.347 32.500 0.178 0.000 0.715 13 K HN 0.352 nan 8.250 nan 0.000 0.439 14 C N 0.803 120.105 119.300 0.003 0.000 2.457 14 C HA 0.017 4.473 4.460 -0.006 0.000 0.278 14 C C 2.475 177.279 174.990 -0.309 0.000 1.309 14 C CA 0.311 59.259 59.018 -0.117 0.000 1.735 14 C CB -0.717 26.984 27.740 -0.064 0.000 1.992 14 C HN 0.401 nan 8.230 nan 0.000 0.493 15 L N 0.217 121.320 121.223 -0.200 0.000 2.056 15 L HA -0.098 4.238 4.340 -0.006 0.000 0.207 15 L C 2.640 179.388 176.870 -0.203 0.000 1.078 15 L CA 1.511 56.237 54.840 -0.189 0.000 0.749 15 L CB -0.463 41.555 42.059 -0.068 0.000 0.901 15 L HN 0.316 nan 8.230 nan 0.000 0.433 16 R N -0.397 119.973 120.500 -0.215 0.000 2.300 16 R HA 0.060 4.397 4.340 -0.006 0.000 0.199 16 R C -0.111 175.984 176.300 -0.342 0.000 0.920 16 R CA -0.111 55.859 56.100 -0.217 0.000 1.046 16 R CB 0.214 30.426 30.300 -0.146 0.000 0.984 16 R HN 0.194 nan 8.270 nan 0.000 0.493 17 Q N 1.360 120.779 119.800 -0.635 0.000 2.443 17 Q HA -0.183 4.153 4.340 -0.006 0.000 0.337 17 Q C -1.068 174.484 176.000 -0.748 0.000 1.401 17 Q CA 1.018 56.123 55.803 -1.165 0.000 0.943 17 Q CB -0.775 27.623 28.738 -0.567 0.000 1.177 17 Q HN 0.046 nan 8.270 nan 0.000 0.394 18 K N -0.364 119.693 120.400 -0.572 0.000 2.469 18 K HA 0.776 5.092 4.320 -0.006 0.000 0.254 18 K C 0.212 176.899 176.600 0.146 0.000 0.939 18 K CA -0.286 55.949 56.287 -0.088 0.000 0.812 18 K CB 2.230 34.694 32.500 -0.061 0.000 1.301 18 K HN 0.211 nan 8.250 nan 0.000 0.433 19 S N -0.589 115.249 115.700 0.230 0.000 3.697 19 S HA -0.184 4.283 4.470 -0.006 0.000 0.638 19 S C -0.518 174.289 174.600 0.345 0.000 2.176 19 S CA 0.503 58.848 58.200 0.242 0.000 2.349 19 S CB -0.648 62.644 63.200 0.154 0.000 0.329 19 S HN 0.951 nan 8.310 nan 0.000 1.794 20 V N -0.757 119.285 119.914 0.213 0.000 3.182 20 V HA 0.758 4.874 4.120 -0.006 0.000 0.308 20 V C -0.047 176.086 176.094 0.066 0.000 1.240 20 V CA -1.193 61.183 62.300 0.127 0.000 1.063 20 V CB 1.442 33.314 31.823 0.082 0.000 1.076 20 V HN 1.022 nan 8.190 nan 0.000 0.446 21 L N 1.545 122.743 121.223 -0.041 0.000 2.499 21 L HA 0.282 4.618 4.340 -0.006 0.000 0.273 21 L C 1.075 177.881 176.870 -0.107 0.000 1.195 21 L CA 0.309 55.020 54.840 -0.215 0.000 0.882 21 L CB 1.314 42.972 42.059 -0.670 0.000 1.133 21 L HN 0.836 nan 8.230 nan 0.000 0.483 22 V N -0.894 118.994 119.914 -0.043 0.000 3.477 22 V HA 0.307 4.423 4.120 -0.006 0.000 0.297 22 V C 0.402 176.577 176.094 0.135 0.000 1.433 22 V CA 0.362 62.724 62.300 0.103 0.000 1.052 22 V CB 0.203 32.085 31.823 0.098 0.000 0.895 22 V HN 0.769 nan 8.190 nan 0.000 0.438 23 S N -1.014 114.704 115.700 0.031 0.000 2.588 23 S HA 0.464 4.931 4.470 -0.006 0.000 0.269 23 S C -0.145 174.478 174.600 0.037 0.000 1.157 23 S CA -0.252 58.014 58.200 0.110 0.000 0.824 23 S CB 1.351 64.645 63.200 0.158 0.000 1.126 23 S HN 0.023 nan 8.310 nan 0.000 0.464 24 N N -0.035 118.693 118.700 0.046 0.000 2.396 24 N HA 0.089 4.826 4.740 -0.006 0.000 0.180 24 N C 0.939 176.488 175.510 0.064 0.000 1.028 24 N CA 1.078 54.178 53.050 0.084 0.000 0.893 24 N CB -0.672 37.844 38.487 0.049 0.000 0.967 24 N HN 0.623 nan 8.380 nan 0.000 0.440 25 Y N 1.337 121.736 120.300 0.165 0.000 2.163 25 Y HA -0.045 4.500 4.550 -0.008 0.000 0.288 25 Y C 2.189 178.188 175.900 0.165 0.000 1.136 25 Y CA 0.845 59.030 58.100 0.142 0.000 1.147 25 Y CB -0.482 38.024 38.460 0.076 0.000 0.987 25 Y HN 0.156 nan 8.280 nan 0.000 0.509 26 E N -0.231 120.107 120.200 0.229 0.000 2.077 26 E HA -0.217 4.130 4.350 -0.006 0.000 0.193 26 E C 2.124 178.787 176.600 0.105 0.000 0.989 26 E CA 1.250 57.738 56.400 0.147 0.000 0.800 26 E CB -0.417 29.306 29.700 0.039 0.000 0.746 26 E HN 0.289 nan 8.360 nan 0.000 0.452 27 L N 0.313 121.539 121.223 0.006 0.000 1.989 27 L HA -0.225 4.112 4.340 -0.006 0.000 0.211 27 L C 2.050 178.962 176.870 0.070 0.000 1.071 27 L CA 1.837 56.658 54.840 -0.032 0.000 0.749 27 L CB -0.749 41.307 42.059 -0.004 0.000 0.890 27 L HN 0.090 nan 8.230 nan 0.000 0.431 28 Y N -1.748 118.630 120.300 0.130 0.000 2.224 28 Y HA -0.282 4.269 4.550 0.002 0.000 0.289 28 Y C 2.518 178.524 175.900 0.176 0.000 1.146 28 Y CA 2.273 60.509 58.100 0.227 0.000 1.182 28 Y CB -0.861 37.754 38.460 0.258 0.000 0.983 28 Y HN 0.358 nan 8.280 nan 0.000 0.524 29 Y N 0.545 120.948 120.300 0.173 0.000 2.145 29 Y HA -0.252 4.294 4.550 -0.007 0.000 0.286 29 Y C 2.434 178.293 175.900 -0.068 0.000 1.145 29 Y CA 2.123 60.239 58.100 0.027 0.000 1.148 29 Y CB -0.783 37.704 38.460 0.045 0.000 0.981 29 Y HN 0.026 nan 8.280 nan 0.000 0.507 30 T N 0.780 115.281 114.554 -0.088 0.000 2.746 30 T HA -0.204 4.142 4.350 -0.006 0.000 0.267 30 T C 2.123 176.694 174.700 -0.214 0.000 1.039 30 T CA 1.505 63.511 62.100 -0.156 0.000 1.142 30 T CB -0.809 68.057 68.868 -0.004 0.000 0.866 30 T HN 0.488 nan 8.240 nan 0.000 0.444 31 A N 1.428 124.156 122.820 -0.153 0.000 1.902 31 A HA 0.121 4.437 4.320 -0.006 0.000 0.217 31 A C 2.650 179.989 177.584 -0.407 0.000 1.181 31 A CA 1.835 53.803 52.037 -0.115 0.000 0.623 31 A CB -1.378 17.660 19.000 0.065 0.000 0.818 31 A HN 0.511 nan 8.150 nan 0.000 0.443 32 G N -0.170 108.109 108.800 -0.870 0.000 2.418 32 G HA2 -0.176 3.780 3.960 -0.006 0.000 0.217 32 G HA3 -0.176 3.780 3.960 -0.006 0.000 0.217 32 G C 1.559 176.014 174.900 -0.742 0.000 1.158 32 G CA 1.041 45.361 45.100 -1.299 0.000 0.771 32 G HN 0.431 nan 8.290 nan 0.000 0.545 33 L N 0.634 121.446 121.223 -0.686 0.000 2.046 33 L HA -0.081 4.255 4.340 -0.006 0.000 0.208 33 L C 3.431 179.985 176.870 -0.527 0.000 1.077 33 L CA 1.018 55.496 54.840 -0.604 0.000 0.747 33 L CB -0.421 41.258 42.059 -0.635 0.000 0.896 33 L HN 0.317 nan 8.230 nan 0.000 0.432 34 A N 0.163 122.722 122.820 -0.435 0.000 1.908 34 A HA -0.274 4.042 4.320 -0.006 0.000 0.218 34 A C 2.398 179.819 177.584 -0.271 0.000 1.181 34 A CA 2.100 53.902 52.037 -0.391 0.000 0.627 34 A CB -0.475 18.520 19.000 -0.009 0.000 0.818 34 A HN 0.366 nan 8.150 nan 0.000 0.445 35 K N -0.050 120.225 120.400 -0.209 0.000 2.002 35 K HA -0.215 4.101 4.320 -0.006 0.000 0.209 35 K C 2.215 178.722 176.600 -0.154 0.000 1.048 35 K CA 1.894 58.117 56.287 -0.107 0.000 0.930 35 K CB -0.245 32.212 32.500 -0.073 0.000 0.714 35 K HN 0.432 nan 8.250 nan 0.000 0.438 36 K N 0.235 120.483 120.400 -0.253 0.000 2.032 36 K HA -0.166 4.150 4.320 -0.006 0.000 0.209 36 K C 2.033 178.501 176.600 -0.220 0.000 1.048 36 K CA 1.941 58.093 56.287 -0.224 0.000 0.927 36 K CB -0.179 32.156 32.500 -0.275 0.000 0.712 36 K HN 0.319 nan 8.250 nan 0.000 0.441 37 C N -0.045 119.033 119.300 -0.370 0.000 2.475 37 C HA 0.035 4.491 4.460 -0.006 0.000 0.279 37 C C 1.986 176.884 174.990 -0.154 0.000 1.322 37 C CA 0.083 58.875 59.018 -0.377 0.000 1.734 37 C CB -0.789 26.522 27.740 -0.716 0.000 2.005 37 C HN 0.449 nan 8.230 nan 0.000 0.495 38 F N -0.144 119.798 119.950 -0.014 0.000 2.724 38 F HA 0.349 4.873 4.527 -0.005 0.000 0.306 38 F C 1.955 177.738 175.800 -0.029 0.000 1.100 38 F CA 0.236 58.229 58.000 -0.011 0.000 1.255 38 F CB -1.239 37.760 39.000 -0.002 0.000 1.072 38 F HN 0.236 nan 8.300 nan 0.000 0.589 39 G N 1.540 110.400 108.800 0.100 0.000 2.153 39 G HA2 -0.310 3.647 3.960 -0.006 0.000 0.252 39 G HA3 -0.310 3.647 3.960 -0.006 0.000 0.252 39 G C 0.279 175.191 174.900 0.019 0.000 0.994 39 G CA 0.022 45.147 45.100 0.040 0.000 0.698 39 G HN 0.319 nan 8.290 nan 0.000 0.521 40 I N 0.838 121.440 120.570 0.053 0.000 2.588 40 I HA 0.358 4.524 4.170 -0.006 0.000 0.283 40 I C 1.408 177.550 176.117 0.042 0.000 1.119 40 I CA 0.268 61.577 61.300 0.014 0.000 1.419 40 I CB 1.343 39.406 38.000 0.105 0.000 1.394 40 I HN 0.238 nan 8.210 nan 0.000 0.562 41 A N 7.364 130.194 122.820 0.017 0.000 3.074 41 A HA 0.370 4.687 4.320 -0.006 0.000 0.251 41 A C 0.234 177.861 177.584 0.072 0.000 1.695 41 A CA -0.441 51.625 52.037 0.048 0.000 1.343 41 A CB -1.161 17.853 19.000 0.023 0.000 1.078 41 A HN 0.537 nan 8.150 nan 0.000 0.644 42 V N -1.592 118.395 119.914 0.122 0.000 2.904 42 V HA 0.702 4.818 4.120 -0.006 0.000 0.305 42 V C -0.277 175.856 176.094 0.065 0.000 1.067 42 V CA -0.801 61.565 62.300 0.109 0.000 1.044 42 V CB 1.535 33.484 31.823 0.211 0.000 1.050 42 V HN 0.513 nan 8.190 nan 0.000 0.475 43 D N 0.796 121.000 120.400 -0.327 0.000 2.756 43 D HA 0.685 5.322 4.640 -0.006 0.000 0.226 43 D C 0.606 176.210 176.300 -1.160 0.000 1.186 43 D CA 0.005 53.653 54.000 -0.587 0.000 0.845 43 D CB 2.236 42.911 40.800 -0.209 0.000 1.610 43 D HN 0.793 nan 8.370 nan 0.000 0.465 44 A N 2.381 124.420 122.820 -1.302 0.000 2.024 44 A HA 0.091 4.408 4.320 -0.006 0.000 0.220 44 A C 1.205 178.731 177.584 -0.097 0.000 1.164 44 A CA 2.162 53.730 52.037 -0.780 0.000 0.643 44 A CB -1.451 17.199 19.000 -0.584 0.000 0.806 44 A HN 0.749 nan 8.150 nan 0.000 0.451 48 P HA -0.101 nan 4.420 nan 0.000 0.215 48 P C 0.917 178.184 177.300 -0.055 0.000 1.157 48 P CA 1.700 64.802 63.100 0.004 0.000 0.868 48 P CB 0.351 32.118 31.700 0.112 0.000 0.788 49 K N -0.424 119.950 120.400 -0.043 0.000 2.057 49 K HA -0.175 4.142 4.320 -0.006 0.000 0.206 49 K C 2.374 178.940 176.600 -0.057 0.000 1.050 49 K CA 1.124 57.381 56.287 -0.049 0.000 0.935 49 K CB -0.409 32.065 32.500 -0.044 0.000 0.715 49 K HN 0.163 nan 8.250 nan 0.000 0.439 50 Q N 1.149 120.912 119.800 -0.063 0.000 2.077 50 Q HA -0.226 4.110 4.340 -0.006 0.000 0.206 50 Q C 2.202 178.155 176.000 -0.078 0.000 0.989 50 Q CA 1.472 57.237 55.803 -0.063 0.000 0.853 50 Q CB -0.111 28.588 28.738 -0.065 0.000 0.907 50 Q HN 0.224 nan 8.270 nan 0.000 0.418 51 L N 0.377 121.524 121.223 -0.127 0.000 1.989 51 L HA -0.200 4.136 4.340 -0.006 0.000 0.211 51 L C 2.268 179.083 176.870 -0.092 0.000 1.071 51 L CA 1.600 56.343 54.840 -0.161 0.000 0.749 51 L CB -0.687 41.164 42.059 -0.346 0.000 0.890 51 L HN 0.361 nan 8.230 nan 0.000 0.431 52 L N -0.293 120.881 121.223 -0.081 0.000 2.083 52 L HA -0.211 4.126 4.340 -0.006 0.000 0.209 52 L C 2.532 179.385 176.870 -0.027 0.000 1.083 52 L CA 1.904 56.723 54.840 -0.035 0.000 0.752 52 L CB -0.691 41.361 42.059 -0.012 0.000 0.899 52 L HN 0.523 nan 8.230 nan 0.000 0.433 53 E N -0.773 119.405 120.200 -0.037 0.000 2.058 53 E HA -0.311 4.035 4.350 -0.006 0.000 0.194 53 E C 2.035 178.615 176.600 -0.034 0.000 0.997 53 E CA 1.423 57.800 56.400 -0.039 0.000 0.801 53 E CB 0.007 29.683 29.700 -0.040 0.000 0.746 53 E HN 0.498 nan 8.360 nan 0.000 0.450 54 E N 0.599 120.791 120.200 -0.012 0.000 2.077 54 E HA -0.154 4.192 4.350 -0.006 0.000 0.193 54 E C 2.136 178.787 176.600 0.086 0.000 0.989 54 E CA 1.120 57.542 56.400 0.036 0.000 0.800 54 E CB -0.306 29.425 29.700 0.051 0.000 0.746 54 E HN 0.330 nan 8.360 nan 0.000 0.452 55 L N 0.146 121.408 121.223 0.065 0.000 2.017 55 L HA -0.208 4.128 4.340 -0.006 0.000 0.208 55 L C 2.688 179.587 176.870 0.048 0.000 1.073 55 L CA 1.671 56.565 54.840 0.090 0.000 0.745 55 L CB -0.462 41.636 42.059 0.066 0.000 0.894 55 L HN 0.203 nan 8.230 nan 0.000 0.432 56 Q N -0.169 119.629 119.800 -0.004 0.000 2.291 56 Q HA -0.194 4.142 4.340 -0.006 0.000 0.205 56 Q C 2.079 178.023 176.000 -0.094 0.000 0.970 56 Q CA 1.016 56.796 55.803 -0.038 0.000 0.876 56 Q CB -0.032 28.683 28.738 -0.038 0.000 0.935 56 Q HN 0.432 nan 8.270 nan 0.000 0.455 57 K N -0.434 119.865 120.400 -0.170 0.000 2.280 57 K HA -0.125 4.191 4.320 -0.006 0.000 0.202 57 K C 1.205 177.490 176.600 -0.526 0.000 1.047 57 K CA 0.940 57.000 56.287 -0.377 0.000 0.942 57 K CB 0.169 32.316 32.500 -0.588 0.000 0.739 57 K HN 0.385 nan 8.250 nan 0.000 0.457 58 H N -1.111 117.949 119.070 -0.017 0.000 3.400 58 H HA 0.095 4.647 4.556 -0.007 0.000 0.251 58 H C 1.919 177.210 175.328 -0.062 0.000 1.040 58 H CA 0.262 56.293 56.048 -0.028 0.000 1.175 58 H CB 0.249 30.007 29.762 -0.006 0.000 1.487 58 H HN 0.125 nan 8.280 nan 0.000 0.505 59 I N -0.025 120.571 120.570 0.042 0.000 2.530 59 I HA -0.174 3.993 4.170 -0.006 0.000 0.257 59 I C 1.160 177.215 176.117 -0.103 0.000 1.179 59 I CA 1.497 62.758 61.300 -0.066 0.000 1.440 59 I CB -0.172 37.808 38.000 -0.033 0.000 1.087 59 I HN -0.196 nan 8.210 nan 0.000 0.440 60 D N 1.969 122.333 120.400 -0.061 0.000 2.178 60 D HA -0.110 4.527 4.640 -0.006 0.000 0.201 60 D C 1.894 178.156 176.300 -0.062 0.000 0.980 60 D CA 1.090 55.055 54.000 -0.059 0.000 0.842 60 D CB -0.143 40.630 40.800 -0.045 0.000 0.948 60 D HN 0.405 nan 8.370 nan 0.000 0.472 61 K N 0.272 120.641 120.400 -0.052 0.000 2.393 61 K HA 0.146 4.462 4.320 -0.006 0.000 0.193 61 K C 0.250 176.797 176.600 -0.089 0.000 1.026 61 K CA -0.095 56.164 56.287 -0.045 0.000 1.064 61 K CB 0.575 33.075 32.500 0.000 0.000 0.833 61 K HN 0.056 nan 8.250 nan 0.000 0.521 62 V N 1.830 121.639 119.914 -0.175 0.000 2.715 62 V HA 0.015 4.131 4.120 -0.006 0.000 0.299 62 V C 0.549 176.498 176.094 -0.241 0.000 1.054 62 V CA -0.085 62.030 62.300 -0.308 0.000 1.077 62 V CB 1.365 32.738 31.823 -0.749 0.000 0.972 62 V HN 0.099 nan 8.190 nan 0.000 0.484 63 S N 6.347 121.947 115.700 -0.166 0.000 2.532 63 S HA 0.469 4.936 4.470 -0.006 0.000 0.318 63 S C -2.170 172.410 174.600 -0.034 0.000 1.083 63 S CA -1.401 56.751 58.200 -0.080 0.000 1.131 63 S CB 0.827 64.010 63.200 -0.029 0.000 0.973 63 S HN 0.681 nan 8.310 nan 0.000 0.468 64 P HA 0.228 nan 4.420 nan 0.000 0.271 64 P C 0.354 177.722 177.300 0.114 0.000 1.216 64 P CA -0.288 62.886 63.100 0.124 0.000 0.776 64 P CB 1.186 32.953 31.700 0.113 0.000 0.881 65 A N 2.725 125.640 122.820 0.158 0.000 2.119 65 A HA 0.028 4.345 4.320 -0.006 0.000 0.216 65 A C 0.481 178.107 177.584 0.071 0.000 1.152 65 A CA 1.225 53.325 52.037 0.106 0.000 0.708 65 A CB -0.654 18.419 19.000 0.121 0.000 0.805 65 A HN 0.739 nan 8.150 nan 0.000 0.460 66 D N -4.349 116.089 120.400 0.062 0.000 2.713 66 D HA 0.237 4.873 4.640 -0.006 0.000 0.306 66 D C 0.160 176.442 176.300 -0.030 0.000 1.299 66 D CA -0.597 53.403 54.000 0.001 0.000 0.823 66 D CB 0.049 40.835 40.800 -0.025 0.000 1.353 66 D HN -0.201 nan 8.370 nan 0.000 0.447 67 E N -0.469 119.684 120.200 -0.079 0.000 2.160 67 E HA -0.180 4.166 4.350 -0.006 0.000 0.195 67 E C 1.499 178.014 176.600 -0.143 0.000 0.991 67 E CA 1.471 57.819 56.400 -0.087 0.000 0.810 67 E CB -0.076 29.560 29.700 -0.107 0.000 0.742 67 E HN 0.438 nan 8.360 nan 0.000 0.466 68 Q N 0.754 120.345 119.800 -0.349 0.000 2.016 68 Q HA -0.097 4.239 4.340 -0.006 0.000 0.200 68 Q C 2.046 177.844 176.000 -0.337 0.000 0.978 68 Q CA 1.230 56.620 55.803 -0.689 0.000 0.833 68 Q CB -0.190 27.464 28.738 -1.808 0.000 0.895 68 Q HN 0.356 nan 8.270 nan 0.000 0.427 69 E N 0.479 120.635 120.200 -0.075 0.000 2.110 69 E HA -0.215 4.131 4.350 -0.006 0.000 0.193 69 E C 1.854 178.637 176.600 0.305 0.000 0.988 69 E CA 0.985 57.548 56.400 0.272 0.000 0.804 69 E CB -0.092 29.837 29.700 0.382 0.000 0.745 69 E HN 0.230 nan 8.360 nan 0.000 0.458 70 K N 0.158 120.655 120.400 0.161 0.000 2.097 70 K HA -0.203 4.113 4.320 -0.006 0.000 0.206 70 K C 1.959 178.653 176.600 0.157 0.000 1.049 70 K CA 1.099 57.462 56.287 0.128 0.000 0.933 70 K CB -0.122 32.422 32.500 0.074 0.000 0.717 70 K HN 0.103 nan 8.250 nan 0.000 0.442 71 Y N 1.280 121.600 120.300 0.034 0.000 2.314 71 Y HA -0.089 4.457 4.550 -0.007 0.000 0.293 71 Y C 1.697 177.686 175.900 0.148 0.000 1.129 71 Y CA 1.050 59.192 58.100 0.070 0.000 1.201 71 Y CB 0.055 38.513 38.460 -0.003 0.000 0.999 71 Y HN 0.010 nan 8.280 nan 0.000 0.541 72 L N -0.645 120.721 121.223 0.237 0.000 2.079 72 L HA -0.292 4.044 4.340 -0.006 0.000 0.210 72 L C 2.211 179.170 176.870 0.148 0.000 1.081 72 L CA 1.507 56.480 54.840 0.222 0.000 0.752 72 L CB -0.638 41.605 42.059 0.308 0.000 0.896 72 L HN 0.244 nan 8.230 nan 0.000 0.433 73 I N -1.010 119.650 120.570 0.150 0.000 2.226 73 I HA -0.328 3.839 4.170 -0.006 0.000 0.245 73 I C 2.623 178.725 176.117 -0.024 0.000 1.100 73 I CA 1.401 62.734 61.300 0.054 0.000 1.374 73 I CB -0.478 37.521 38.000 -0.002 0.000 1.057 73 I HN 0.299 nan 8.210 nan 0.000 0.413 74 H N 1.420 120.370 119.070 -0.200 0.000 2.321 74 H HA -0.121 4.432 4.556 -0.006 0.000 0.300 74 H C 2.151 177.316 175.328 -0.271 0.000 1.087 74 H CA 1.751 57.608 56.048 -0.317 0.000 1.319 74 H CB -0.146 29.231 29.762 -0.642 0.000 1.379 74 H HN 0.160 nan 8.280 nan 0.000 0.501 75 L N -0.252 120.779 121.223 -0.321 0.000 2.012 75 L HA -0.191 4.145 4.340 -0.006 0.000 0.210 75 L C 2.459 179.241 176.870 -0.147 0.000 1.073 75 L CA 1.338 56.045 54.840 -0.222 0.000 0.748 75 L CB -0.450 41.577 42.059 -0.053 0.000 0.891 75 L HN 0.324 nan 8.230 nan 0.000 0.431 76 L N -0.666 120.512 121.223 -0.074 0.000 2.291 76 L HA -0.033 4.303 4.340 -0.006 0.000 0.214 76 L C 2.362 179.214 176.870 -0.030 0.000 1.120 76 L CA 0.807 55.633 54.840 -0.022 0.000 0.799 76 L CB -0.726 41.350 42.059 0.028 0.000 0.925 76 L HN 0.286 nan 8.230 nan 0.000 0.446 77 G N -0.840 107.912 108.800 -0.080 0.000 2.920 77 G HA2 -0.064 3.892 3.960 -0.006 0.000 0.208 77 G HA3 -0.064 3.892 3.960 -0.006 0.000 0.208 77 G C 0.611 175.458 174.900 -0.088 0.000 1.159 77 G CA -0.000 45.055 45.100 -0.075 0.000 0.784 77 G HN 0.283 nan 8.290 nan 0.000 0.535 78 N N -0.614 118.018 118.700 -0.113 0.000 2.687 78 N HA 0.203 4.939 4.740 -0.006 0.000 0.275 78 N C -2.029 173.505 175.510 0.040 0.000 1.789 78 N CA -0.342 52.653 53.050 -0.091 0.000 0.806 78 N CB 1.354 39.692 38.487 -0.247 0.000 1.256 78 N HN 0.232 nan 8.380 nan 0.000 0.500 79 Y N 0.485 120.734 120.300 -0.086 0.000 2.442 79 Y HA 0.245 4.791 4.550 -0.008 0.000 0.330 79 Y C -1.210 174.666 175.900 -0.040 0.000 1.100 79 Y CA -0.708 57.360 58.100 -0.054 0.000 1.034 79 Y CB 1.359 39.792 38.460 -0.044 0.000 1.285 79 Y HN 0.003 nan 8.280 nan 0.000 0.440 80 E N 8.163 127.999 120.200 -0.608 0.000 2.055 80 E HA 0.303 4.649 4.350 -0.006 0.000 0.274 80 E C -2.487 173.562 176.600 -0.918 0.000 0.949 80 E CA -2.008 54.075 56.400 -0.529 0.000 0.775 80 E CB 1.146 30.674 29.700 -0.288 0.000 1.097 80 E HN 0.356 nan 8.360 nan 0.000 0.404 81 P HA 0.043 nan 4.420 nan 0.000 0.276 81 P C -0.716 176.454 177.300 -0.218 0.000 1.252 81 P CA -0.367 62.442 63.100 -0.485 0.000 0.802 81 P CB 0.953 32.606 31.700 -0.077 0.000 1.035 82 D N -0.549 119.803 120.400 -0.080 0.000 2.539 82 D HA 0.128 4.764 4.640 -0.006 0.000 0.276 82 D C 0.376 176.675 176.300 -0.002 0.000 1.206 82 D CA -0.369 53.608 54.000 -0.038 0.000 1.081 82 D CB -0.316 40.476 40.800 -0.013 0.000 1.142 82 D HN 0.304 nan 8.370 nan 0.000 0.595 83 D N -2.251 118.152 120.400 0.005 0.000 2.325 83 D HA 0.037 4.673 4.640 -0.006 0.000 0.225 83 D C -0.255 176.070 176.300 0.040 0.000 1.096 83 D CA -0.295 53.720 54.000 0.026 0.000 0.844 83 D CB -0.871 39.940 40.800 0.019 0.000 0.925 83 D HN 0.193 nan 8.370 nan 0.000 0.513 84 T N 0.906 115.467 114.554 0.012 0.000 2.799 84 T HA 0.046 4.392 4.350 -0.006 0.000 0.296 84 T C -0.218 174.479 174.700 -0.006 0.000 0.947 84 T CA 0.082 62.162 62.100 -0.033 0.000 1.141 84 T CB 0.163 68.934 68.868 -0.160 0.000 0.891 84 T HN 0.349 nan 8.240 nan 0.000 0.533 85 H N 3.012 121.992 119.070 -0.149 0.000 2.803 85 H HA 0.176 4.733 4.556 0.001 0.000 0.219 85 H C -1.052 174.184 175.328 -0.153 0.000 1.379 85 H CA -0.771 55.135 56.048 -0.237 0.000 1.415 85 H CB 0.335 30.024 29.762 -0.121 0.000 1.943 85 H HN 0.744 nan 8.280 nan 0.000 0.569 86 D N 0.137 120.439 120.400 -0.163 0.000 2.549 86 D HA 0.049 4.686 4.640 -0.006 0.000 0.270 86 D C 1.103 177.332 176.300 -0.118 0.000 1.181 86 D CA -0.643 53.288 54.000 -0.115 0.000 1.070 86 D CB 0.809 41.620 40.800 0.018 0.000 1.154 86 D HN 0.364 nan 8.370 nan 0.000 0.602 87 E N -0.936 119.230 120.200 -0.057 0.000 2.160 87 E HA -0.221 4.125 4.350 -0.006 0.000 0.195 87 E C 1.822 178.438 176.600 0.027 0.000 0.991 87 E CA 1.218 57.604 56.400 -0.023 0.000 0.810 87 E CB -0.027 29.669 29.700 -0.007 0.000 0.742 87 E HN 0.469 nan 8.360 nan 0.000 0.466 88 Q N -0.219 119.618 119.800 0.062 0.000 2.123 88 Q HA -0.100 4.237 4.340 -0.006 0.000 0.199 88 Q C 2.467 178.571 176.000 0.174 0.000 0.966 88 Q CA 1.700 57.554 55.803 0.085 0.000 0.845 88 Q CB -0.158 28.575 28.738 -0.009 0.000 0.907 88 Q HN 0.388 nan 8.270 nan 0.000 0.439 89 T N -1.286 113.368 114.554 0.168 0.000 2.777 89 T HA -0.086 4.260 4.350 -0.006 0.000 0.266 89 T C 2.085 176.790 174.700 0.008 0.000 1.040 89 T CA 1.159 63.261 62.100 0.002 0.000 1.141 89 T CB -0.636 67.901 68.868 -0.552 0.000 0.868 89 T HN 0.013 nan 8.240 nan 0.000 0.444 90 V N 2.116 122.026 119.914 -0.006 0.000 2.295 90 V HA -0.139 3.977 4.120 -0.006 0.000 0.246 90 V C 2.879 179.087 176.094 0.190 0.000 1.049 90 V CA 2.297 64.644 62.300 0.079 0.000 1.024 90 V CB -0.931 30.923 31.823 0.051 0.000 0.648 90 V HN 0.509 nan 8.190 nan 0.000 0.447 91 E N 0.563 120.888 120.200 0.208 0.000 2.058 91 E HA -0.216 4.131 4.350 -0.006 0.000 0.194 91 E C 2.013 178.763 176.600 0.249 0.000 0.997 91 E CA 1.601 58.148 56.400 0.246 0.000 0.801 91 E CB -0.534 29.255 29.700 0.148 0.000 0.746 91 E HN 0.543 nan 8.360 nan 0.000 0.450 92 L N -0.386 120.980 121.223 0.238 0.000 2.079 92 L HA -0.146 4.190 4.340 -0.006 0.000 0.210 92 L C 2.338 179.409 176.870 0.336 0.000 1.081 92 L CA 1.390 56.407 54.840 0.295 0.000 0.752 92 L CB -0.472 41.779 42.059 0.320 0.000 0.896 92 L HN 0.204 nan 8.230 nan 0.000 0.433 93 F N -0.368 119.692 119.950 0.182 0.000 2.102 93 F HA -0.156 4.366 4.527 -0.009 0.000 0.298 93 F C 2.020 177.815 175.800 -0.008 0.000 1.105 93 F CA 0.984 59.025 58.000 0.068 0.000 1.239 93 F CB -0.153 38.870 39.000 0.037 0.000 0.991 93 F HN 0.076 nan 8.300 nan 0.000 0.474 97 E N 1.070 121.029 120.200 -0.401 0.000 2.097 97 E HA -0.144 4.203 4.350 -0.006 0.000 0.196 97 E C 1.816 178.327 176.600 -0.148 0.000 1.000 97 E CA 2.023 58.251 56.400 -0.287 0.000 0.804 97 E CB -0.078 29.524 29.700 -0.162 0.000 0.740 97 E HN 0.471 nan 8.360 nan 0.000 0.454 98 T N -1.257 113.246 114.554 -0.085 0.000 3.248 98 T HA 0.174 4.520 4.350 -0.006 0.000 0.271 98 T C -0.067 174.581 174.700 -0.086 0.000 1.005 98 T CA -0.453 61.610 62.100 -0.062 0.000 0.902 98 T CB 0.370 69.234 68.868 -0.007 0.000 1.102 98 T HN -0.011 nan 8.240 nan 0.000 0.548 99 E N 1.968 122.089 120.200 -0.132 0.000 2.406 99 E HA 0.035 4.381 4.350 -0.006 0.000 0.258 99 E C 0.722 177.213 176.600 -0.180 0.000 1.043 99 E CA 0.297 56.618 56.400 -0.132 0.000 0.929 99 E CB 0.365 29.944 29.700 -0.201 0.000 0.969 99 E HN 0.542 nan 8.360 nan 0.000 0.462 100 E N 3.618 123.694 120.200 -0.207 0.000 2.474 100 E HA 0.003 4.349 4.350 -0.006 0.000 0.194 100 E C -0.185 176.026 176.600 -0.648 0.000 1.041 100 E CA 0.157 56.319 56.400 -0.398 0.000 0.874 100 E CB 0.272 29.707 29.700 -0.442 0.000 0.914 100 E HN 0.524 nan 8.360 nan 0.000 0.498 101 H N 0.446 119.471 119.070 -0.076 0.000 2.616 101 H HA 0.217 4.768 4.556 -0.007 0.000 0.229 101 H C -0.414 174.846 175.328 -0.115 0.000 1.418 101 H CA -0.385 55.624 56.048 -0.064 0.000 1.248 101 H CB 0.036 29.777 29.762 -0.035 0.000 1.822 101 H HN 0.102 nan 8.280 nan 0.000 0.522 102 I N 1.295 121.765 120.570 -0.167 0.000 2.668 102 I HA -0.167 3.999 4.170 -0.006 0.000 0.285 102 I C 0.101 176.007 176.117 -0.351 0.000 1.168 102 I CA 0.769 61.783 61.300 -0.478 0.000 1.424 102 I CB 0.221 37.820 38.000 -0.668 0.000 1.377 102 I HN 0.702 nan 8.210 nan 0.000 0.560 103 W N 3.650 124.995 121.300 0.075 0.000 3.160 103 W HA -0.263 4.394 4.660 -0.005 0.000 0.299 103 W C 0.026 176.577 176.519 0.053 0.000 1.141 103 W CA -0.136 57.245 57.345 0.062 0.000 0.612 103 W CB -1.863 27.621 29.460 0.040 0.000 2.186 103 W HN 0.501 nan 8.180 nan 0.000 1.364 104 Q N 0.504 120.412 119.800 0.180 0.000 2.333 104 Q HA 0.518 4.855 4.340 -0.006 0.000 0.265 104 Q C -0.265 175.779 176.000 0.074 0.000 0.989 104 Q CA -0.750 55.127 55.803 0.124 0.000 0.842 104 Q CB 2.506 31.310 28.738 0.109 0.000 1.262 104 Q HN -0.066 nan 8.270 nan 0.000 0.451 105 V N 2.203 122.150 119.914 0.055 0.000 2.350 105 V HA 0.204 4.321 4.120 -0.006 0.000 0.276 105 V C 0.053 176.142 176.094 -0.010 0.000 1.028 105 V CA -0.403 61.908 62.300 0.019 0.000 0.860 105 V CB 1.439 33.277 31.823 0.025 0.000 0.990 105 V HN 0.710 nan 8.190 nan 0.000 0.453 106 S N 4.686 120.361 115.700 -0.042 0.000 2.489 106 S HA 0.481 4.947 4.470 -0.006 0.000 0.277 106 S C 0.865 175.438 174.600 -0.045 0.000 1.230 106 S CA -0.511 57.652 58.200 -0.062 0.000 1.053 106 S CB 0.525 63.658 63.200 -0.112 0.000 0.955 106 S HN 0.570 nan 8.310 nan 0.000 0.488 107 I N 3.322 123.871 120.570 -0.035 0.000 3.172 107 I HA 0.119 4.285 4.170 -0.006 0.000 0.278 107 I C 1.138 177.237 176.117 -0.030 0.000 1.174 107 I CA 0.306 61.590 61.300 -0.027 0.000 1.445 107 I CB 0.185 38.174 38.000 -0.018 0.000 1.175 107 I HN 0.707 nan 8.210 nan 0.000 0.447 108 T N 0.000 114.534 114.554 -0.033 0.000 3.816 108 T HA 0.000 4.346 4.350 -0.006 0.000 0.228 108 T CA 0.000 62.081 62.100 -0.031 0.000 1.349 108 T CB 0.000 68.854 68.868 -0.023 0.000 0.612 108 T HN 0.000 nan 8.240 nan 0.000 0.658