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 3oou_1_A DATA FIRST_RESID 4 DATA SEQUENCE SPIIQNVLSY ITEHFSEGXS LKTLGNDFHI NAVYLGQLFQ KEXGEHFTDY DATA SEQUENCE LNRYRVNYAK EELLQTKDNL TIIAGKSGYT DXAYFYRQFK KHTGETPNRY DATA SEQUENCE RKIHQ 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.614 174.600 0.023 0.000 1.055 4 S CA 0.000 58.219 58.200 0.031 0.000 1.107 4 S CB 0.000 63.231 63.200 0.052 0.000 0.593 5 P HA 0.273 nan 4.420 nan 0.000 0.266 5 P C 0.947 178.231 177.300 -0.027 0.000 1.193 5 P CA -0.318 62.777 63.100 -0.008 0.000 0.770 5 P CB 0.403 32.090 31.700 -0.023 0.000 0.836 6 I N 1.862 122.409 120.570 -0.038 0.000 2.194 6 I HA -0.260 3.909 4.170 -0.001 0.000 0.246 6 I C 2.001 178.022 176.117 -0.160 0.000 1.093 6 I CA 1.250 62.488 61.300 -0.103 0.000 1.355 6 I CB -0.341 37.615 38.000 -0.074 0.000 1.046 6 I HN 0.415 nan 8.210 nan 0.000 0.413 7 I N 0.553 121.045 120.570 -0.130 0.000 2.208 7 I HA -0.319 3.850 4.170 -0.001 0.000 0.245 7 I C 2.590 178.640 176.117 -0.112 0.000 1.097 7 I CA 1.807 63.018 61.300 -0.149 0.000 1.363 7 I CB -1.141 36.747 38.000 -0.188 0.000 1.051 7 I HN 0.426 nan 8.210 nan 0.000 0.413 8 Q N 0.171 119.927 119.800 -0.073 0.000 2.084 8 Q HA -0.196 4.144 4.340 -0.001 0.000 0.202 8 Q C 2.000 178.009 176.000 0.016 0.000 0.978 8 Q CA 1.365 57.153 55.803 -0.025 0.000 0.844 8 Q CB -0.146 28.589 28.738 -0.005 0.000 0.898 8 Q HN 0.525 nan 8.270 nan 0.000 0.426 9 N N 0.062 118.765 118.700 0.005 0.000 2.120 9 N HA -0.123 4.616 4.740 -0.001 0.000 0.188 9 N C 1.875 177.439 175.510 0.090 0.000 1.024 9 N CA 1.030 54.130 53.050 0.084 0.000 0.852 9 N CB -0.275 38.269 38.487 0.095 0.000 1.003 9 N HN 0.055 nan 8.380 nan 0.000 0.424 10 V N 1.827 121.665 119.914 -0.127 0.000 2.307 10 V HA -0.155 3.965 4.120 -0.001 0.000 0.245 10 V C 2.441 178.635 176.094 0.166 0.000 1.045 10 V CA 1.130 63.399 62.300 -0.051 0.000 1.024 10 V CB -0.508 31.240 31.823 -0.125 0.000 0.651 10 V HN 0.208 nan 8.190 nan 0.000 0.449 11 L N -0.243 121.036 121.223 0.094 0.000 2.042 11 L HA -0.175 4.164 4.340 -0.001 0.000 0.210 11 L C 2.623 179.571 176.870 0.130 0.000 1.076 11 L CA 1.802 56.693 54.840 0.084 0.000 0.749 11 L CB -0.654 41.402 42.059 -0.004 0.000 0.893 11 L HN 0.300 nan 8.230 nan 0.000 0.432 12 S N -1.380 114.409 115.700 0.147 0.000 2.383 12 S HA -0.213 4.256 4.470 -0.001 0.000 0.227 12 S C 1.870 176.592 174.600 0.204 0.000 1.026 12 S CA 1.009 59.302 58.200 0.155 0.000 0.981 12 S CB -0.414 62.875 63.200 0.149 0.000 0.818 12 S HN 0.348 nan 8.310 nan 0.000 0.472 13 Y N 2.133 122.553 120.300 0.198 0.000 2.165 13 Y HA -0.163 4.387 4.550 -0.000 0.000 0.286 13 Y C 1.947 177.997 175.900 0.249 0.000 1.155 13 Y CA 1.286 59.566 58.100 0.300 0.000 1.164 13 Y CB -0.375 38.350 38.460 0.443 0.000 0.978 13 Y HN 0.175 nan 8.280 nan 0.000 0.513 14 I N -0.431 120.339 120.570 0.334 0.000 2.151 14 I HA -0.400 3.770 4.170 -0.001 0.000 0.243 14 I C 2.570 178.675 176.117 -0.019 0.000 1.080 14 I CA 2.081 63.471 61.300 0.150 0.000 1.339 14 I CB -0.839 37.192 38.000 0.051 0.000 1.039 14 I HN 0.391 nan 8.210 nan 0.000 0.409 15 T N -1.509 113.011 114.554 -0.057 0.000 2.833 15 T HA -0.161 4.189 4.350 -0.001 0.000 0.269 15 T C 1.600 176.366 174.700 0.111 0.000 1.054 15 T CA 1.205 63.334 62.100 0.048 0.000 1.135 15 T CB -0.302 68.626 68.868 0.100 0.000 0.869 15 T HN 0.387 nan 8.240 nan 0.000 0.466 16 E N 0.656 120.789 120.200 -0.112 0.000 2.216 16 E HA -0.051 4.299 4.350 -0.001 0.000 0.192 16 E C 1.203 177.412 176.600 -0.652 0.000 0.988 16 E CA 0.871 57.007 56.400 -0.440 0.000 0.834 16 E CB -0.056 29.182 29.700 -0.770 0.000 0.772 16 E HN 0.741 nan 8.360 nan 0.000 0.479 17 H N -0.791 118.194 119.070 -0.141 0.000 3.052 17 H HA 0.074 4.630 4.556 -0.000 0.000 0.257 17 H C 1.385 176.635 175.328 -0.130 0.000 1.193 17 H CA -0.221 55.704 56.048 -0.206 0.000 1.072 17 H CB -0.097 29.468 29.762 -0.328 0.000 1.685 17 H HN 0.153 nan 8.280 nan 0.000 0.630 18 F N 1.848 121.797 119.950 -0.001 0.000 2.236 18 F HA -0.184 4.342 4.527 -0.001 0.000 0.302 18 F C 2.168 177.963 175.800 -0.007 0.000 1.073 18 F CA 1.216 59.223 58.000 0.012 0.000 1.336 18 F CB -0.451 38.588 39.000 0.066 0.000 1.040 18 F HN 0.019 nan 8.300 nan 0.000 0.507 19 S N -0.994 114.193 115.700 -0.855 0.000 2.527 19 S HA 0.072 4.542 4.470 -0.001 0.000 0.222 19 S C 0.440 174.892 174.600 -0.248 0.000 0.985 19 S CA -0.319 57.527 58.200 -0.589 0.000 0.921 19 S CB -0.672 62.064 63.200 -0.774 0.000 0.772 19 S HN 0.617 nan 8.310 nan 0.000 0.529 20 E N 1.003 121.110 120.200 -0.156 0.000 2.314 20 E HA 0.541 4.891 4.350 -0.001 0.000 0.262 20 E C 0.833 177.426 176.600 -0.012 0.000 1.093 20 E CA -0.442 55.922 56.400 -0.059 0.000 0.908 20 E CB 0.573 30.262 29.700 -0.019 0.000 1.091 20 E HN 0.396 nan 8.360 nan 0.000 0.425 24 L N 1.140 122.138 121.223 -0.376 0.000 2.079 24 L HA -0.117 4.222 4.340 -0.001 0.000 0.210 24 L C 2.587 179.318 176.870 -0.232 0.000 1.081 24 L CA 1.597 56.161 54.840 -0.460 0.000 0.752 24 L CB -0.615 41.237 42.059 -0.346 0.000 0.896 24 L HN 0.723 nan 8.230 nan 0.000 0.433 25 K N -0.486 119.836 120.400 -0.129 0.000 2.057 25 K HA -0.144 4.175 4.320 -0.001 0.000 0.206 25 K C 2.201 178.762 176.600 -0.065 0.000 1.050 25 K CA 1.917 58.158 56.287 -0.076 0.000 0.935 25 K CB -0.331 32.143 32.500 -0.043 0.000 0.715 25 K HN 0.475 nan 8.250 nan 0.000 0.439 26 T N 0.061 114.580 114.554 -0.059 0.000 2.821 26 T HA -0.071 4.279 4.350 -0.001 0.000 0.267 26 T C 2.029 176.691 174.700 -0.063 0.000 1.046 26 T CA 0.782 62.857 62.100 -0.042 0.000 1.139 26 T CB -0.390 68.472 68.868 -0.009 0.000 0.871 26 T HN 0.045 nan 8.240 nan 0.000 0.454 27 L N 1.073 122.238 121.223 -0.098 0.000 2.046 27 L HA 0.124 4.463 4.340 -0.001 0.000 0.208 27 L C 3.210 180.088 176.870 0.013 0.000 1.077 27 L CA 1.373 56.166 54.840 -0.079 0.000 0.747 27 L CB -1.031 40.907 42.059 -0.202 0.000 0.896 27 L HN 0.488 nan 8.230 nan 0.000 0.432 28 G N -0.246 108.521 108.800 -0.054 0.000 2.418 28 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.217 28 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.217 28 G C 1.409 176.319 174.900 0.018 0.000 1.158 28 G CA 0.743 45.832 45.100 -0.017 0.000 0.771 28 G HN 0.307 nan 8.290 nan 0.000 0.545 29 N N 1.178 119.875 118.700 -0.005 0.000 2.142 29 N HA -0.066 4.674 4.740 -0.001 0.000 0.186 29 N C 1.745 177.248 175.510 -0.011 0.000 1.023 29 N CA 1.228 54.283 53.050 0.007 0.000 0.852 29 N CB -0.325 38.155 38.487 -0.011 0.000 0.998 29 N HN 0.197 nan 8.380 nan 0.000 0.424 30 D N -0.168 120.184 120.400 -0.079 0.000 2.144 30 D HA -0.068 4.572 4.640 -0.001 0.000 0.199 30 D C 1.350 177.466 176.300 -0.306 0.000 0.984 30 D CA 0.831 54.694 54.000 -0.229 0.000 0.834 30 D CB -0.281 40.280 40.800 -0.399 0.000 0.955 30 D HN 0.273 nan 8.370 nan 0.000 0.465 31 F N -0.954 118.930 119.950 -0.109 0.000 2.776 31 F HA 0.090 4.617 4.527 -0.001 0.000 0.300 31 F C 0.529 176.357 175.800 0.046 0.000 1.116 31 F CA -0.078 57.887 58.000 -0.059 0.000 1.375 31 F CB -0.167 38.770 39.000 -0.105 0.000 1.109 31 F HN -0.045 nan 8.300 nan 0.000 0.585 32 H N 0.674 119.781 119.070 0.062 0.000 2.692 32 H HA -0.176 4.379 4.556 -0.001 0.000 0.316 32 H C -0.786 174.573 175.328 0.052 0.000 1.176 32 H CA -0.138 55.930 56.048 0.033 0.000 1.142 32 H CB -1.591 28.177 29.762 0.010 0.000 1.475 32 H HN 0.243 nan 8.280 nan 0.000 0.423 33 I N 0.573 121.124 120.570 -0.033 0.000 2.647 33 I HA 0.156 4.325 4.170 -0.001 0.000 0.295 33 I C 0.520 176.610 176.117 -0.046 0.000 1.078 33 I CA -1.103 60.166 61.300 -0.052 0.000 1.048 33 I CB 1.646 39.677 38.000 0.051 0.000 1.239 33 I HN 0.344 nan 8.210 nan 0.000 0.421 34 N N 3.639 122.310 118.700 -0.049 0.000 2.301 34 N HA -0.051 4.689 4.740 -0.001 0.000 0.267 34 N C 0.823 176.349 175.510 0.026 0.000 1.304 34 N CA 0.555 53.595 53.050 -0.017 0.000 0.851 34 N CB 1.376 39.857 38.487 -0.010 0.000 1.070 34 N HN 0.853 nan 8.380 nan 0.000 0.483 35 A N 4.347 127.156 122.820 -0.019 0.000 1.898 35 A HA -0.095 4.225 4.320 -0.001 0.000 0.216 35 A C 2.250 179.808 177.584 -0.043 0.000 1.181 35 A CA 1.202 53.206 52.037 -0.054 0.000 0.620 35 A CB -0.473 18.486 19.000 -0.067 0.000 0.819 35 A HN 0.583 nan 8.150 nan 0.000 0.442 36 V N -1.192 118.720 119.914 -0.002 0.000 2.287 36 V HA -0.306 3.814 4.120 -0.001 0.000 0.248 36 V C 2.380 178.492 176.094 0.030 0.000 1.053 36 V CA 2.251 64.559 62.300 0.013 0.000 1.027 36 V CB -1.048 30.792 31.823 0.029 0.000 0.646 36 V HN 0.742 nan 8.190 nan 0.000 0.447 37 Y N 0.464 120.733 120.300 -0.052 0.000 2.181 37 Y HA -0.255 4.294 4.550 -0.000 0.000 0.288 37 Y C 2.221 178.088 175.900 -0.054 0.000 1.146 37 Y CA 1.862 59.932 58.100 -0.050 0.000 1.164 37 Y CB -0.391 38.035 38.460 -0.057 0.000 0.982 37 Y HN 0.203 nan 8.280 nan 0.000 0.515 38 L N 0.639 121.759 121.223 -0.171 0.000 2.043 38 L HA -0.097 4.243 4.340 -0.001 0.000 0.212 38 L C 2.493 179.226 176.870 -0.229 0.000 1.075 38 L CA 2.391 57.066 54.840 -0.274 0.000 0.752 38 L CB -1.385 40.553 42.059 -0.202 0.000 0.891 38 L HN 0.363 nan 8.230 nan 0.000 0.432 39 G N -1.740 106.964 108.800 -0.161 0.000 2.418 39 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.217 39 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.217 39 G C 1.455 176.326 174.900 -0.049 0.000 1.158 39 G CA 0.781 45.836 45.100 -0.075 0.000 0.771 39 G HN 0.549 nan 8.290 nan 0.000 0.545 40 Q N -0.681 119.049 119.800 -0.117 0.000 2.079 40 Q HA 0.012 4.352 4.340 -0.001 0.000 0.200 40 Q C 2.478 178.373 176.000 -0.175 0.000 0.974 40 Q CA 1.007 56.739 55.803 -0.119 0.000 0.840 40 Q CB -0.264 28.422 28.738 -0.088 0.000 0.898 40 Q HN 0.413 nan 8.270 nan 0.000 0.430 41 L N -0.012 121.000 121.223 -0.352 0.000 2.046 41 L HA -0.144 4.195 4.340 -0.001 0.000 0.208 41 L C 1.975 178.728 176.870 -0.194 0.000 1.077 41 L CA 1.590 56.214 54.840 -0.361 0.000 0.747 41 L CB -0.501 41.169 42.059 -0.648 0.000 0.896 41 L HN 0.140 nan 8.230 nan 0.000 0.432 42 F N -0.030 119.774 119.950 -0.242 0.000 2.102 42 F HA -0.285 4.241 4.527 -0.001 0.000 0.298 42 F C 2.701 178.427 175.800 -0.122 0.000 1.105 42 F CA 1.987 59.894 58.000 -0.156 0.000 1.239 42 F CB -0.196 38.758 39.000 -0.078 0.000 0.991 42 F HN 0.248 nan 8.300 nan 0.000 0.474 43 Q N 0.982 120.849 119.800 0.111 0.000 2.096 43 Q HA -0.274 4.066 4.340 -0.001 0.000 0.204 43 Q C 2.249 178.202 176.000 -0.078 0.000 0.982 43 Q CA 2.324 58.123 55.803 -0.006 0.000 0.850 43 Q CB -0.381 28.292 28.738 -0.109 0.000 0.901 43 Q HN 0.445 nan 8.270 nan 0.000 0.422 44 K N -0.285 120.055 120.400 -0.100 0.000 2.026 44 K HA -0.119 4.201 4.320 -0.001 0.000 0.208 44 K C 0.295 176.818 176.600 -0.128 0.000 1.048 44 K CA 1.080 57.306 56.287 -0.102 0.000 0.929 44 K CB 0.040 32.481 32.500 -0.097 0.000 0.713 44 K HN 0.163 nan 8.250 nan 0.000 0.439 48 E N -0.207 120.047 120.200 0.090 0.000 2.437 48 E HA 0.394 4.744 4.350 -0.001 0.000 0.280 48 E C -1.360 175.381 176.600 0.236 0.000 1.044 48 E CA -1.067 55.437 56.400 0.172 0.000 0.826 48 E CB 0.814 30.659 29.700 0.242 0.000 1.358 48 E HN 0.095 nan 8.360 nan 0.000 0.459 49 H N 0.617 119.820 119.070 0.223 0.000 2.790 49 H HA 0.009 4.565 4.556 -0.001 0.000 0.358 49 H C 0.524 175.968 175.328 0.194 0.000 1.103 49 H CA 0.541 56.716 56.048 0.213 0.000 1.426 49 H CB 0.688 30.538 29.762 0.148 0.000 1.424 49 H HN 0.579 nan 8.280 nan 0.000 0.599 50 F N 2.832 122.747 119.950 -0.059 0.000 2.087 50 F HA -0.327 4.199 4.527 -0.000 0.000 0.299 50 F C 2.561 178.263 175.800 -0.164 0.000 1.100 50 F CA 2.290 59.910 58.000 -0.635 0.000 1.226 50 F CB -0.437 38.130 39.000 -0.722 0.000 0.983 50 F HN 0.645 nan 8.300 nan 0.000 0.479 51 T N -2.556 111.983 114.554 -0.026 0.000 2.867 51 T HA -0.179 4.171 4.350 -0.001 0.000 0.268 51 T C 1.670 176.366 174.700 -0.008 0.000 1.057 51 T CA 1.447 63.510 62.100 -0.061 0.000 1.136 51 T CB -0.680 68.279 68.868 0.152 0.000 0.874 51 T HN 0.334 nan 8.240 nan 0.000 0.466 52 D N 0.130 120.598 120.400 0.113 0.000 2.117 52 D HA -0.046 4.594 4.640 -0.001 0.000 0.198 52 D C 1.693 178.054 176.300 0.102 0.000 0.982 52 D CA 1.044 55.149 54.000 0.174 0.000 0.828 52 D CB -0.441 40.508 40.800 0.247 0.000 0.967 52 D HN 0.533 nan 8.370 nan 0.000 0.464 53 Y N 1.360 121.658 120.300 -0.004 0.000 2.145 53 Y HA -0.216 4.334 4.550 -0.000 0.000 0.286 53 Y C 2.231 178.051 175.900 -0.133 0.000 1.145 53 Y CA 1.090 59.190 58.100 -0.000 0.000 1.148 53 Y CB -0.253 38.327 38.460 0.200 0.000 0.981 53 Y HN -0.101 nan 8.280 nan 0.000 0.507 54 L N 0.922 122.047 121.223 -0.163 0.000 2.046 54 L HA -0.205 4.135 4.340 -0.001 0.000 0.208 54 L C 1.733 178.528 176.870 -0.125 0.000 1.077 54 L CA 2.195 56.901 54.840 -0.224 0.000 0.747 54 L CB -1.107 40.653 42.059 -0.498 0.000 0.896 54 L HN 0.279 nan 8.230 nan 0.000 0.432 55 N N -0.835 117.798 118.700 -0.112 0.000 2.084 55 N HA -0.231 4.508 4.740 -0.001 0.000 0.190 55 N C 1.958 177.261 175.510 -0.344 0.000 1.030 55 N CA 1.448 54.460 53.050 -0.062 0.000 0.849 55 N CB -0.237 38.284 38.487 0.057 0.000 1.012 55 N HN 0.291 nan 8.380 nan 0.000 0.423 56 R N -0.110 119.967 120.500 -0.705 0.000 2.083 56 R HA -0.219 4.121 4.340 -0.001 0.000 0.237 56 R C 2.046 178.098 176.300 -0.414 0.000 1.137 56 R CA 1.422 57.040 56.100 -0.804 0.000 0.951 56 R CB -0.434 29.498 30.300 -0.613 0.000 0.851 56 R HN 0.358 nan 8.270 nan 0.000 0.434 57 Y N 0.933 120.953 120.300 -0.466 0.000 2.145 57 Y HA -0.205 4.345 4.550 0.000 0.000 0.286 57 Y C 2.365 178.114 175.900 -0.251 0.000 1.145 57 Y CA 2.009 59.874 58.100 -0.392 0.000 1.148 57 Y CB 0.012 38.224 38.460 -0.413 0.000 0.981 57 Y HN 0.038 nan 8.280 nan 0.000 0.507 58 R N -1.004 119.542 120.500 0.077 0.000 2.075 58 R HA -0.126 4.213 4.340 -0.001 0.000 0.232 58 R C 2.152 178.618 176.300 0.276 0.000 1.126 58 R CA 1.515 57.762 56.100 0.245 0.000 0.963 58 R CB -0.594 29.902 30.300 0.327 0.000 0.858 58 R HN 0.234 nan 8.270 nan 0.000 0.435 59 V N 1.825 121.818 119.914 0.132 0.000 2.427 59 V HA -0.226 3.894 4.120 -0.001 0.000 0.248 59 V C 1.672 177.693 176.094 -0.122 0.000 1.051 59 V CA 1.597 63.913 62.300 0.026 0.000 1.048 59 V CB -0.513 31.176 31.823 -0.224 0.000 0.666 59 V HN 0.332 nan 8.190 nan 0.000 0.456 60 N N -0.608 117.965 118.700 -0.212 0.000 2.166 60 N HA -0.194 4.545 4.740 -0.001 0.000 0.186 60 N C 1.704 177.116 175.510 -0.164 0.000 1.019 60 N CA 1.571 54.471 53.050 -0.250 0.000 0.856 60 N CB -0.428 37.857 38.487 -0.337 0.000 0.993 60 N HN 0.642 nan 8.380 nan 0.000 0.426 61 Y N 1.450 121.608 120.300 -0.237 0.000 2.163 61 Y HA -0.092 4.458 4.550 0.000 0.000 0.288 61 Y C 2.297 178.230 175.900 0.055 0.000 1.136 61 Y CA 1.697 59.726 58.100 -0.117 0.000 1.147 61 Y CB -0.537 37.867 38.460 -0.093 0.000 0.987 61 Y HN 0.068 nan 8.280 nan 0.000 0.509 62 A N 1.209 124.181 122.820 0.253 0.000 1.908 62 A HA -0.267 4.052 4.320 -0.001 0.000 0.218 62 A C 2.241 179.951 177.584 0.210 0.000 1.181 62 A CA 2.329 54.547 52.037 0.301 0.000 0.627 62 A CB -0.850 18.512 19.000 0.603 0.000 0.818 62 A HN 0.655 nan 8.150 nan 0.000 0.445 63 K N -0.874 119.619 120.400 0.155 0.000 2.148 63 K HA -0.119 4.201 4.320 -0.001 0.000 0.204 63 K C 1.442 178.095 176.600 0.089 0.000 1.050 63 K CA 1.447 57.773 56.287 0.065 0.000 0.942 63 K CB -0.201 32.044 32.500 -0.424 0.000 0.724 63 K HN 0.407 nan 8.250 nan 0.000 0.446 64 E N 1.302 121.473 120.200 -0.048 0.000 2.046 64 E HA -0.180 4.170 4.350 -0.001 0.000 0.190 64 E C 1.980 178.517 176.600 -0.104 0.000 0.982 64 E CA 1.226 57.575 56.400 -0.085 0.000 0.800 64 E CB -0.035 29.548 29.700 -0.195 0.000 0.756 64 E HN 0.428 nan 8.360 nan 0.000 0.449 65 E N 1.152 121.224 120.200 -0.213 0.000 2.153 65 E HA -0.110 4.240 4.350 -0.001 0.000 0.194 65 E C 2.095 178.680 176.600 -0.024 0.000 0.988 65 E CA 0.589 56.887 56.400 -0.169 0.000 0.811 65 E CB -0.240 29.320 29.700 -0.233 0.000 0.746 65 E HN 0.153 nan 8.360 nan 0.000 0.466 66 L N -0.223 121.024 121.223 0.041 0.000 2.275 66 L HA -0.104 4.235 4.340 -0.001 0.000 0.215 66 L C 1.979 178.907 176.870 0.097 0.000 1.119 66 L CA 0.683 55.575 54.840 0.087 0.000 0.790 66 L CB -0.135 42.013 42.059 0.148 0.000 0.919 66 L HN 0.246 nan 8.230 nan 0.000 0.443 67 L N -1.893 119.388 121.223 0.097 0.000 2.408 67 L HA 0.008 4.348 4.340 -0.001 0.000 0.215 67 L C 2.294 179.186 176.870 0.036 0.000 1.081 67 L CA 0.119 55.009 54.840 0.082 0.000 0.840 67 L CB -0.259 41.861 42.059 0.101 0.000 1.002 67 L HN 0.178 nan 8.230 nan 0.000 0.468 68 Q N 0.200 120.007 119.800 0.013 0.000 2.331 68 Q HA 0.044 4.383 4.340 -0.001 0.000 0.203 68 Q C 0.916 176.919 176.000 0.006 0.000 0.944 68 Q CA 0.789 56.592 55.803 -0.000 0.000 0.892 68 Q CB 0.289 29.014 28.738 -0.022 0.000 0.983 68 Q HN 0.541 nan 8.270 nan 0.000 0.482 69 T N -3.420 111.140 114.554 0.010 0.000 2.916 69 T HA 0.501 4.851 4.350 -0.001 0.000 0.292 69 T C 0.162 174.873 174.700 0.019 0.000 1.064 69 T CA -0.849 61.260 62.100 0.014 0.000 1.011 69 T CB 1.871 70.747 68.868 0.015 0.000 1.152 69 T HN -0.171 nan 8.240 nan 0.000 0.510 70 K N 0.448 120.858 120.400 0.017 0.000 2.498 70 K HA 0.212 4.532 4.320 -0.001 0.000 0.207 70 K C -0.468 176.141 176.600 0.015 0.000 1.033 70 K CA -0.497 55.800 56.287 0.016 0.000 1.138 70 K CB 0.224 32.732 32.500 0.013 0.000 0.860 70 K HN 0.542 nan 8.250 nan 0.000 0.490 71 D N 1.363 121.773 120.400 0.016 0.000 2.368 71 D HA -0.062 4.577 4.640 -0.001 0.000 0.240 71 D C 0.030 176.337 176.300 0.012 0.000 1.169 71 D CA 0.126 54.135 54.000 0.015 0.000 0.906 71 D CB 0.460 41.271 40.800 0.020 0.000 1.187 71 D HN 0.068 nan 8.370 nan 0.000 0.435 72 N N 0.454 119.159 118.700 0.009 0.000 2.458 72 N HA -0.051 4.688 4.740 -0.001 0.000 0.258 72 N C 1.107 176.615 175.510 -0.003 0.000 1.219 72 N CA -0.206 52.846 53.050 0.004 0.000 0.902 72 N CB 0.552 39.040 38.487 0.002 0.000 1.076 72 N HN 0.427 nan 8.380 nan 0.000 0.455 73 L N 2.811 124.033 121.223 -0.001 0.000 2.017 73 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 73 L C 1.802 178.638 176.870 -0.056 0.000 1.073 73 L CA 1.520 56.356 54.840 -0.007 0.000 0.745 73 L CB -0.497 41.578 42.059 0.027 0.000 0.894 73 L HN 0.724 nan 8.230 nan 0.000 0.432 74 T N 0.387 114.918 114.554 -0.037 0.000 2.788 74 T HA -0.174 4.175 4.350 -0.001 0.000 0.268 74 T C 1.734 176.390 174.700 -0.073 0.000 1.044 74 T CA 1.784 63.848 62.100 -0.060 0.000 1.139 74 T CB -0.379 68.479 68.868 -0.016 0.000 0.867 74 T HN 0.568 nan 8.240 nan 0.000 0.454 75 I N -0.316 120.231 120.570 -0.039 0.000 2.315 75 I HA 0.043 4.212 4.170 -0.001 0.000 0.248 75 I C 2.051 178.153 176.117 -0.026 0.000 1.117 75 I CA 1.275 62.561 61.300 -0.023 0.000 1.404 75 I CB -0.681 37.317 38.000 -0.003 0.000 1.071 75 I HN 0.148 nan 8.210 nan 0.000 0.419 76 I N 1.503 122.050 120.570 -0.038 0.000 2.252 76 I HA -0.223 3.947 4.170 -0.001 0.000 0.245 76 I C 2.838 178.905 176.117 -0.083 0.000 1.102 76 I CA 1.313 62.605 61.300 -0.014 0.000 1.385 76 I CB -0.592 37.410 38.000 0.002 0.000 1.064 76 I HN 0.375 nan 8.210 nan 0.000 0.414 77 A N 0.942 123.559 122.820 -0.338 0.000 1.908 77 A HA -0.157 4.163 4.320 -0.001 0.000 0.218 77 A C 2.439 179.944 177.584 -0.132 0.000 1.181 77 A CA 1.975 53.631 52.037 -0.635 0.000 0.627 77 A CB -1.448 16.877 19.000 -1.125 0.000 0.818 77 A HN 0.463 nan 8.150 nan 0.000 0.445 78 G N -0.334 108.421 108.800 -0.074 0.000 2.418 78 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.217 78 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.217 78 G C 1.627 176.535 174.900 0.013 0.000 1.158 78 G CA 1.071 46.170 45.100 -0.003 0.000 0.771 78 G HN 0.586 nan 8.290 nan 0.000 0.545 79 K N 0.587 121.009 120.400 0.037 0.000 2.283 79 K HA 0.026 4.346 4.320 -0.001 0.000 0.202 79 K C 2.317 178.962 176.600 0.075 0.000 1.048 79 K CA 1.011 57.333 56.287 0.057 0.000 0.948 79 K CB 0.074 32.666 32.500 0.153 0.000 0.742 79 K HN 0.230 nan 8.250 nan 0.000 0.458 80 S N -0.572 115.248 115.700 0.199 0.000 2.575 80 S HA 0.116 4.586 4.470 -0.001 0.000 0.215 80 S C 1.002 175.740 174.600 0.230 0.000 0.966 80 S CA 0.471 58.896 58.200 0.375 0.000 0.911 80 S CB 0.935 64.465 63.200 0.550 0.000 0.780 80 S HN 0.561 nan 8.310 nan 0.000 0.514 81 G N 0.679 109.505 108.800 0.044 0.000 2.138 81 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.193 81 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.193 81 G C -0.371 174.403 174.900 -0.209 0.000 0.998 81 G CA -0.571 44.468 45.100 -0.101 0.000 0.668 81 G HN 0.465 nan 8.290 nan 0.000 0.516 82 Y N 0.484 120.829 120.300 0.075 0.000 2.352 82 Y HA 0.537 5.086 4.550 -0.001 0.000 0.339 82 Y C 1.570 177.506 175.900 0.060 0.000 0.992 82 Y CA 0.121 58.291 58.100 0.117 0.000 1.100 82 Y CB 2.149 40.685 38.460 0.126 0.000 1.192 82 Y HN 0.210 nan 8.280 nan 0.000 0.458 83 T N -3.030 111.664 114.554 0.233 0.000 2.971 83 T HA 0.099 4.449 4.350 -0.001 0.000 0.252 83 T C 0.137 174.941 174.700 0.174 0.000 1.022 83 T CA 0.025 62.214 62.100 0.149 0.000 0.980 83 T CB 0.244 69.165 68.868 0.088 0.000 1.044 83 T HN 0.505 nan 8.240 nan 0.000 0.501 87 Y N 0.372 120.781 120.300 0.183 0.000 2.163 87 Y HA -0.074 4.476 4.550 -0.000 0.000 0.288 87 Y C 1.937 177.940 175.900 0.172 0.000 1.136 87 Y CA 2.481 60.699 58.100 0.197 0.000 1.147 87 Y CB -0.531 38.076 38.460 0.245 0.000 0.987 87 Y HN 0.424 nan 8.280 nan 0.000 0.509 88 F N -0.307 119.627 119.950 -0.028 0.000 2.091 88 F HA -0.318 4.208 4.527 -0.001 0.000 0.299 88 F C 2.235 177.896 175.800 -0.231 0.000 1.103 88 F CA 2.076 59.783 58.000 -0.488 0.000 1.228 88 F CB -1.346 37.393 39.000 -0.434 0.000 0.984 88 F HN 0.200 nan 8.300 nan 0.000 0.477 89 Y N 1.234 121.358 120.300 -0.294 0.000 2.128 89 Y HA -0.245 4.305 4.550 -0.001 0.000 0.284 89 Y C 2.713 178.452 175.900 -0.268 0.000 1.154 89 Y CA 2.305 60.213 58.100 -0.319 0.000 1.149 89 Y CB -0.530 37.874 38.460 -0.094 0.000 0.976 89 Y HN 0.008 nan 8.280 nan 0.000 0.505 90 R N -0.611 119.839 120.500 -0.084 0.000 2.073 90 R HA -0.186 4.154 4.340 -0.001 0.000 0.234 90 R C 2.235 178.388 176.300 -0.246 0.000 1.134 90 R CA 1.587 57.610 56.100 -0.129 0.000 0.952 90 R CB -0.297 29.996 30.300 -0.011 0.000 0.850 90 R HN 0.394 nan 8.270 nan 0.000 0.433 91 Q N -0.245 119.355 119.800 -0.334 0.000 2.119 91 Q HA -0.128 4.212 4.340 -0.001 0.000 0.201 91 Q C 1.891 177.751 176.000 -0.232 0.000 0.972 91 Q CA 1.237 56.878 55.803 -0.270 0.000 0.847 91 Q CB -0.294 28.255 28.738 -0.315 0.000 0.903 91 Q HN 0.299 nan 8.270 nan 0.000 0.433 92 F N 1.947 121.537 119.950 -0.600 0.000 2.134 92 F HA -0.248 4.278 4.527 -0.002 0.000 0.299 92 F C 2.386 177.934 175.800 -0.421 0.000 1.097 92 F CA 1.646 59.294 58.000 -0.587 0.000 1.264 92 F CB 0.081 38.502 39.000 -0.964 0.000 1.001 92 F HN -0.020 nan 8.300 nan 0.000 0.479 93 K N 1.171 121.430 120.400 -0.235 0.000 2.057 93 K HA -0.239 4.080 4.320 -0.001 0.000 0.207 93 K C 2.135 178.595 176.600 -0.233 0.000 1.049 93 K CA 1.878 58.029 56.287 -0.226 0.000 0.931 93 K CB -0.503 31.821 32.500 -0.293 0.000 0.714 93 K HN 0.256 nan 8.250 nan 0.000 0.440 94 K N -0.840 119.399 120.400 -0.268 0.000 2.063 94 K HA -0.185 4.135 4.320 -0.001 0.000 0.208 94 K C 1.619 177.959 176.600 -0.432 0.000 1.048 94 K CA 1.617 57.700 56.287 -0.340 0.000 0.928 94 K CB -0.144 32.117 32.500 -0.398 0.000 0.713 94 K HN 0.384 nan 8.250 nan 0.000 0.442 95 H N -1.259 117.649 119.070 -0.270 0.000 2.592 95 H HA 0.041 4.597 4.556 -0.001 0.000 0.265 95 H C 1.604 176.726 175.328 -0.345 0.000 0.955 95 H CA 1.495 57.373 56.048 -0.283 0.000 1.175 95 H CB 0.847 30.435 29.762 -0.290 0.000 1.433 95 H HN 0.462 nan 8.280 nan 0.000 0.537 96 T N -4.339 110.009 114.554 -0.344 0.000 2.971 96 T HA 0.265 4.614 4.350 -0.001 0.000 0.252 96 T C 1.758 176.394 174.700 -0.107 0.000 1.022 96 T CA 0.741 62.655 62.100 -0.310 0.000 0.980 96 T CB 0.609 69.102 68.868 -0.625 0.000 1.044 96 T HN 0.336 nan 8.240 nan 0.000 0.501 97 G N 1.121 109.849 108.800 -0.119 0.000 2.179 97 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.260 97 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.260 97 G C -0.208 174.687 174.900 -0.008 0.000 0.977 97 G CA 0.295 45.362 45.100 -0.056 0.000 0.641 97 G HN 0.655 nan 8.290 nan 0.000 0.533 98 E N 0.434 120.655 120.200 0.036 0.000 2.343 98 E HA 0.520 4.869 4.350 -0.001 0.000 0.270 98 E C 0.444 177.112 176.600 0.112 0.000 0.895 98 E CA 0.068 56.533 56.400 0.109 0.000 0.767 98 E CB 1.456 31.314 29.700 0.264 0.000 1.248 98 E HN 0.454 nan 8.360 nan 0.000 0.440 99 T N -1.368 113.189 114.554 0.004 0.000 2.900 99 T HA 0.131 4.480 4.350 -0.001 0.000 0.307 99 T C -1.854 172.792 174.700 -0.090 0.000 1.065 99 T CA -1.175 60.831 62.100 -0.155 0.000 1.105 99 T CB 0.690 69.469 68.868 -0.148 0.000 0.979 99 T HN 0.044 nan 8.240 nan 0.000 0.544 100 P HA -0.086 nan 4.420 nan 0.000 0.215 100 P C 1.392 178.570 177.300 -0.203 0.000 1.157 100 P CA 1.035 63.654 63.100 -0.802 0.000 0.874 100 P CB -0.022 31.206 31.700 -0.787 0.000 0.790 101 N N -1.421 117.239 118.700 -0.066 0.000 2.331 101 N HA -0.097 4.643 4.740 -0.001 0.000 0.180 101 N C 1.761 177.293 175.510 0.036 0.000 1.019 101 N CA 0.557 53.613 53.050 0.009 0.000 0.881 101 N CB -0.365 38.138 38.487 0.028 0.000 0.972 101 N HN -0.152 nan 8.380 nan 0.000 0.435 102 R N -0.781 119.747 120.500 0.047 0.000 2.075 102 R HA -0.069 4.271 4.340 -0.001 0.000 0.232 102 R C 1.929 178.268 176.300 0.066 0.000 1.126 102 R CA 1.210 57.335 56.100 0.043 0.000 0.963 102 R CB -0.805 29.521 30.300 0.043 0.000 0.858 102 R HN 0.317 nan 8.270 nan 0.000 0.435 103 Y N 0.655 120.987 120.300 0.052 0.000 2.128 103 Y HA -0.237 4.312 4.550 -0.001 0.000 0.284 103 Y C 2.417 178.393 175.900 0.127 0.000 1.154 103 Y CA 2.238 60.437 58.100 0.164 0.000 1.149 103 Y CB -0.157 38.531 38.460 0.379 0.000 0.976 103 Y HN 0.035 nan 8.280 nan 0.000 0.505 104 R N 0.455 121.101 120.500 0.243 0.000 2.091 104 R HA -0.211 4.128 4.340 -0.001 0.000 0.238 104 R C 2.433 178.741 176.300 0.014 0.000 1.136 104 R CA 1.931 58.112 56.100 0.135 0.000 0.959 104 R CB -0.240 30.120 30.300 0.099 0.000 0.856 104 R HN 0.301 nan 8.270 nan 0.000 0.437 105 K N 0.300 120.687 120.400 -0.021 0.000 2.026 105 K HA -0.112 4.208 4.320 -0.001 0.000 0.208 105 K C 2.029 178.543 176.600 -0.143 0.000 1.048 105 K CA 1.610 57.860 56.287 -0.062 0.000 0.929 105 K CB -0.074 32.398 32.500 -0.047 0.000 0.713 105 K HN 0.172 nan 8.250 nan 0.000 0.439 106 I N 0.197 120.604 120.570 -0.273 0.000 2.286 106 I HA -0.268 3.901 4.170 -0.001 0.000 0.248 106 I C 1.812 177.612 176.117 -0.528 0.000 1.115 106 I CA 1.133 62.142 61.300 -0.486 0.000 1.392 106 I CB -0.176 37.344 38.000 -0.799 0.000 1.065 106 I HN 0.291 nan 8.210 nan 0.000 0.418 107 H N -0.974 117.973 119.070 -0.205 0.000 2.874 107 H HA 0.263 4.818 4.556 -0.001 0.000 0.264 107 H C 0.860 176.124 175.328 -0.107 0.000 1.007 107 H CA -0.044 55.880 56.048 -0.207 0.000 1.207 107 H CB 0.363 29.890 29.762 -0.392 0.000 1.487 107 H HN 0.380 nan 8.280 nan 0.000 0.505 108 Q N 0.000 119.811 119.800 0.018 0.000 2.315 108 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 108 Q CA 0.000 55.818 55.803 0.025 0.000 1.022 108 Q CB 0.000 28.758 28.738 0.034 0.000 1.108 108 Q HN 0.000 nan 8.270 nan 0.000 0.481