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 2q7y_1_B DATA FIRST_RESID 2 DATA SEQUENCE QKTPQIQVYS RHPPENGKPN ILNcYVTQFH PPHIEIQMLK NGKKIPKVEM DATA SEQUENCE SDMSFSKDWS FYILAHTEFT PTETDTYAcR VKHASMAEPK TVYWDRDM 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.130 176.000 0.217 0.000 1.003 2 Q CA 0.000 55.942 55.803 0.232 0.000 1.022 2 Q CB 0.000 28.840 28.738 0.170 0.000 1.108 3 K N 1.938 122.520 120.400 0.303 0.000 2.345 3 K HA 0.539 4.847 4.320 -0.020 0.000 0.255 3 K C -0.981 175.762 176.600 0.237 0.000 0.934 3 K CA -0.801 55.623 56.287 0.228 0.000 0.801 3 K CB 2.104 34.724 32.500 0.200 0.000 1.137 3 K HN 0.399 nan 8.250 nan 0.000 0.424 4 T N 4.714 119.365 114.554 0.162 0.000 2.851 4 T HA 0.181 4.519 4.350 -0.020 0.000 0.298 4 T C -2.170 172.568 174.700 0.063 0.000 0.977 4 T CA -1.234 60.935 62.100 0.115 0.000 1.126 4 T CB 0.417 69.344 68.868 0.099 0.000 0.916 4 T HN 0.363 nan 8.240 nan 0.000 0.529 5 P HA 0.169 nan 4.420 nan 0.000 0.275 5 P C -0.691 176.616 177.300 0.012 0.000 1.228 5 P CA -0.587 62.511 63.100 -0.004 0.000 0.786 5 P CB 0.725 32.273 31.700 -0.252 0.000 0.927 6 Q N 1.900 121.724 119.800 0.041 0.000 2.235 6 Q HA 0.563 4.891 4.340 -0.020 0.000 0.256 6 Q C -0.115 175.893 176.000 0.013 0.000 0.951 6 Q CA -0.548 55.270 55.803 0.026 0.000 0.890 6 Q CB 1.737 30.492 28.738 0.029 0.000 1.279 6 Q HN 0.473 nan 8.270 nan 0.000 0.444 7 I N 1.674 122.263 120.570 0.032 0.000 2.466 7 I HA 0.298 4.457 4.170 -0.020 0.000 0.289 7 I C -0.485 175.698 176.117 0.110 0.000 1.026 7 I CA -0.499 60.832 61.300 0.051 0.000 1.078 7 I CB 1.935 39.950 38.000 0.026 0.000 1.249 7 I HN 0.308 nan 8.210 nan 0.000 0.429 8 Q N 5.097 125.011 119.800 0.189 0.000 2.337 8 Q HA 0.688 5.017 4.340 -0.020 0.000 0.270 8 Q C -1.447 174.789 176.000 0.392 0.000 1.043 8 Q CA -0.825 55.144 55.803 0.276 0.000 0.794 8 Q CB 3.583 32.487 28.738 0.277 0.000 1.281 8 Q HN 0.383 nan 8.270 nan 0.000 0.446 9 V N 3.430 123.570 119.914 0.376 0.000 2.444 9 V HA 0.614 4.722 4.120 -0.020 0.000 0.294 9 V C -1.286 175.083 176.094 0.459 0.000 1.022 9 V CA -0.767 61.703 62.300 0.284 0.000 0.850 9 V CB 0.566 32.512 31.823 0.205 0.000 0.992 9 V HN 0.725 nan 8.190 nan 0.000 0.426 10 Y N 1.580 121.935 120.300 0.093 0.000 2.609 10 Y HA 0.794 5.332 4.550 -0.021 0.000 0.336 10 Y C -0.180 175.692 175.900 -0.047 0.000 1.129 10 Y CA -1.435 56.745 58.100 0.133 0.000 1.040 10 Y CB 1.057 39.575 38.460 0.097 0.000 1.310 10 Y HN 0.561 nan 8.280 nan 0.000 0.460 11 S N 0.905 116.673 115.700 0.113 0.000 2.616 11 S HA 0.462 4.920 4.470 -0.020 0.000 0.277 11 S C 0.806 175.406 174.600 0.000 0.000 1.234 11 S CA -0.620 57.551 58.200 -0.049 0.000 1.028 11 S CB 2.111 65.385 63.200 0.122 0.000 0.988 11 S HN 0.909 nan 8.310 nan 0.000 0.522 12 R N 0.985 121.415 120.500 -0.116 0.000 2.075 12 R HA 0.036 4.364 4.340 -0.020 0.000 0.232 12 R C 0.368 176.447 176.300 -0.369 0.000 1.126 12 R CA 1.578 57.512 56.100 -0.277 0.000 0.963 12 R CB -0.488 29.556 30.300 -0.428 0.000 0.858 12 R HN 0.851 nan 8.270 nan 0.000 0.435 13 H N -1.221 117.886 119.070 0.061 0.000 2.797 13 H HA 0.384 4.928 4.556 -0.019 0.000 0.362 13 H C -2.301 173.078 175.328 0.085 0.000 1.183 13 H CA -2.708 53.372 56.048 0.054 0.000 1.197 13 H CB 0.895 30.671 29.762 0.023 0.000 1.835 13 H HN -0.082 nan 8.280 nan 0.000 0.567 14 P HA -0.003 nan 4.420 nan 0.000 0.261 14 P C -2.375 175.022 177.300 0.161 0.000 1.183 14 P CA -0.691 62.506 63.100 0.161 0.000 0.761 14 P CB -0.288 31.480 31.700 0.112 0.000 0.785 15 P HA 0.122 nan 4.420 nan 0.000 0.275 15 P C -0.579 176.797 177.300 0.126 0.000 1.276 15 P CA 0.269 63.492 63.100 0.205 0.000 0.782 15 P CB 0.732 32.724 31.700 0.486 0.000 0.851 16 E N 2.750 122.976 120.200 0.043 0.000 2.171 16 E HA 0.248 4.587 4.350 -0.020 0.000 0.271 16 E C -0.116 176.480 176.600 -0.006 0.000 0.916 16 E CA -0.970 55.444 56.400 0.023 0.000 0.774 16 E CB 1.102 30.805 29.700 0.005 0.000 1.128 16 E HN 0.370 nan 8.360 nan 0.000 0.403 17 N N 1.265 119.975 118.700 0.017 0.000 2.412 17 N HA 0.014 4.742 4.740 -0.020 0.000 0.258 17 N C 1.020 176.520 175.510 -0.016 0.000 1.236 17 N CA 1.212 54.269 53.050 0.011 0.000 0.882 17 N CB 1.066 39.573 38.487 0.034 0.000 1.066 17 N HN 0.918 nan 8.380 nan 0.000 0.465 18 G N 1.379 110.159 108.800 -0.032 0.000 2.184 18 G HA2 -0.303 3.645 3.960 -0.020 0.000 0.264 18 G HA3 -0.303 3.645 3.960 -0.020 0.000 0.264 18 G C -0.041 174.820 174.900 -0.066 0.000 0.975 18 G CA 0.259 45.336 45.100 -0.039 0.000 0.642 18 G HN 0.553 nan 8.290 nan 0.000 0.536 19 K N 1.224 121.568 120.400 -0.094 0.000 2.213 19 K HA 0.427 4.735 4.320 -0.020 0.000 0.270 19 K C -2.636 173.866 176.600 -0.163 0.000 1.002 19 K CA -1.904 54.319 56.287 -0.106 0.000 0.868 19 K CB 1.900 34.350 32.500 -0.084 0.000 1.093 19 K HN 0.004 nan 8.250 nan 0.000 0.454 20 P HA 0.013 nan 4.420 nan 0.000 0.266 20 P C -0.559 176.663 177.300 -0.129 0.000 1.195 20 P CA 0.147 63.163 63.100 -0.139 0.000 0.768 20 P CB 0.528 32.182 31.700 -0.076 0.000 0.838 21 N N 1.872 120.501 118.700 -0.117 0.000 3.243 21 N HA 0.514 5.242 4.740 -0.020 0.000 0.280 21 N C -1.655 173.996 175.510 0.236 0.000 1.545 21 N CA -0.561 52.520 53.050 0.051 0.000 0.854 21 N CB 1.254 39.659 38.487 -0.137 0.000 1.612 21 N HN 0.111 nan 8.380 nan 0.000 0.577 22 I N 1.547 122.289 120.570 0.286 0.000 2.466 22 I HA 0.359 4.517 4.170 -0.020 0.000 0.289 22 I C -0.901 175.128 176.117 -0.147 0.000 1.026 22 I CA -0.770 60.604 61.300 0.123 0.000 1.078 22 I CB 2.209 40.225 38.000 0.027 0.000 1.249 22 I HN 0.305 nan 8.210 nan 0.000 0.429 23 L N 7.264 128.147 121.223 -0.567 0.000 2.295 23 L HA 0.531 4.859 4.340 -0.020 0.000 0.285 23 L C -0.590 175.927 176.870 -0.588 0.000 1.035 23 L CA -0.097 54.150 54.840 -0.987 0.000 0.806 23 L CB 0.964 42.016 42.059 -1.678 0.000 1.214 23 L HN 0.478 nan 8.230 nan 0.000 0.426 24 N N 3.091 121.401 118.700 -0.650 0.000 2.405 24 N HA 0.390 5.118 4.740 -0.020 0.000 0.299 24 N C -1.303 173.911 175.510 -0.493 0.000 1.075 24 N CA -0.321 52.362 53.050 -0.612 0.000 0.884 24 N CB 1.876 39.707 38.487 -1.093 0.000 1.194 24 N HN 0.591 nan 8.380 nan 0.000 0.491 25 c N 3.550 122.023 118.600 -0.211 0.000 2.356 25 c HA 0.409 4.967 4.570 -0.020 0.000 0.324 25 c C -1.115 173.071 174.090 0.160 0.000 1.167 25 c CA -0.737 55.575 56.329 -0.029 0.000 1.420 25 c CB -1.291 41.191 42.510 -0.046 0.000 2.036 25 c HN 0.654 nan 8.230 nan 0.000 0.435 26 Y N 5.795 126.179 120.300 0.139 0.000 2.353 26 Y HA 0.648 5.187 4.550 -0.018 0.000 0.340 26 Y C -0.497 175.509 175.900 0.176 0.000 0.972 26 Y CA -0.600 57.622 58.100 0.204 0.000 1.157 26 Y CB 1.241 39.897 38.460 0.327 0.000 1.157 26 Y HN 0.533 nan 8.280 nan 0.000 0.495 27 V N 6.609 126.519 119.914 -0.007 0.000 2.417 27 V HA 0.617 4.726 4.120 -0.020 0.000 0.291 27 V C -0.109 176.006 176.094 0.036 0.000 1.024 27 V CA -0.337 61.946 62.300 -0.028 0.000 0.861 27 V CB 1.343 33.133 31.823 -0.054 0.000 0.985 27 V HN 0.885 nan 8.190 nan 0.000 0.436 28 T N 0.830 115.413 114.554 0.048 0.000 2.841 28 T HA 0.572 4.910 4.350 -0.020 0.000 0.296 28 T C -0.263 174.560 174.700 0.206 0.000 1.166 28 T CA -0.672 61.470 62.100 0.071 0.000 1.007 28 T CB 1.895 70.615 68.868 -0.247 0.000 1.253 28 T HN 0.552 nan 8.240 nan 0.000 0.511 29 Q N -0.142 119.711 119.800 0.088 0.000 2.494 29 Q HA -0.152 4.177 4.340 -0.020 0.000 0.272 29 Q C -0.887 175.201 176.000 0.146 0.000 1.145 29 Q CA 0.656 56.505 55.803 0.076 0.000 0.943 29 Q CB -1.999 26.779 28.738 0.067 0.000 1.338 29 Q HN 0.722 nan 8.270 nan 0.000 0.492 30 F N -1.821 118.179 119.950 0.083 0.000 2.523 30 F HA 0.841 5.351 4.527 -0.028 0.000 0.329 30 F C -0.239 175.744 175.800 0.305 0.000 1.061 30 F CA -1.273 56.745 58.000 0.029 0.000 0.967 30 F CB 1.349 40.152 39.000 -0.328 0.000 1.218 30 F HN 0.060 nan 8.300 nan 0.000 0.480 31 H N 1.062 120.371 119.070 0.398 0.000 3.129 31 H HA 0.405 4.950 4.556 -0.019 0.000 0.342 31 H C -3.046 172.577 175.328 0.493 0.000 1.092 31 H CA -1.564 54.750 56.048 0.444 0.000 1.310 31 H CB 2.753 32.690 29.762 0.292 0.000 1.932 31 H HN 0.514 nan 8.280 nan 0.000 0.507 32 P HA 0.128 nan 4.420 nan 0.000 0.275 32 P C -2.287 175.004 177.300 -0.016 0.000 1.266 32 P CA -1.327 61.684 63.100 -0.148 0.000 0.793 32 P CB 0.738 32.392 31.700 -0.077 0.000 1.074 33 P HA -0.083 nan 4.420 nan 0.000 0.229 33 P C 0.473 177.767 177.300 -0.009 0.000 1.160 33 P CA 1.023 63.773 63.100 -0.584 0.000 0.777 33 P CB -0.382 30.534 31.700 -1.306 0.000 0.814 34 H N 0.760 119.786 119.070 -0.074 0.000 3.046 34 H HA 0.387 4.935 4.556 -0.012 0.000 0.303 34 H C -0.293 175.057 175.328 0.036 0.000 1.002 34 H CA 0.486 56.509 56.048 -0.040 0.000 1.460 34 H CB -0.521 29.192 29.762 -0.082 0.000 1.493 34 H HN -0.010 nan 8.280 nan 0.000 0.559 35 I N 3.606 123.896 120.570 -0.467 0.000 2.908 35 I HA 0.250 4.408 4.170 -0.020 0.000 0.300 35 I C -1.493 174.390 176.117 -0.391 0.000 1.385 35 I CA -0.693 60.383 61.300 -0.374 0.000 1.004 35 I CB 1.922 39.687 38.000 -0.392 0.000 1.309 35 I HN 0.739 nan 8.210 nan 0.000 0.449 36 E N 6.821 126.847 120.200 -0.290 0.000 2.224 36 E HA 0.614 4.953 4.350 -0.020 0.000 0.265 36 E C -1.827 174.679 176.600 -0.158 0.000 0.878 36 E CA -0.549 55.731 56.400 -0.199 0.000 0.759 36 E CB 1.615 31.219 29.700 -0.159 0.000 1.164 36 E HN 0.495 nan 8.360 nan 0.000 0.414 37 I N 3.586 124.078 120.570 -0.130 0.000 2.465 37 I HA 0.319 4.477 4.170 -0.020 0.000 0.291 37 I C -0.366 175.699 176.117 -0.088 0.000 1.014 37 I CA -0.636 60.596 61.300 -0.112 0.000 1.093 37 I CB 1.981 39.916 38.000 -0.107 0.000 1.267 37 I HN 0.491 nan 8.210 nan 0.000 0.431 38 Q N 5.990 125.740 119.800 -0.083 0.000 2.413 38 Q HA 0.695 5.023 4.340 -0.020 0.000 0.276 38 Q C -1.298 174.655 176.000 -0.079 0.000 1.099 38 Q CA -0.949 54.810 55.803 -0.073 0.000 0.814 38 Q CB 3.504 32.203 28.738 -0.065 0.000 1.379 38 Q HN 0.531 nan 8.270 nan 0.000 0.436 39 M N 2.348 121.905 119.600 -0.072 0.000 2.456 39 M HA 0.548 5.016 4.480 -0.020 0.000 0.324 39 M C -1.177 175.097 176.300 -0.043 0.000 1.124 39 M CA -0.605 54.653 55.300 -0.070 0.000 0.959 39 M CB 1.669 34.219 32.600 -0.085 0.000 1.692 39 M HN 0.350 nan 8.290 nan 0.000 0.444 40 L N 2.186 123.384 121.223 -0.040 0.000 2.362 40 L HA 0.632 4.960 4.340 -0.020 0.000 0.271 40 L C -0.447 176.409 176.870 -0.023 0.000 1.002 40 L CA -0.799 54.018 54.840 -0.039 0.000 0.818 40 L CB 2.070 44.078 42.059 -0.086 0.000 1.298 40 L HN 0.624 nan 8.230 nan 0.000 0.420 41 K N 2.980 123.342 120.400 -0.063 0.000 2.450 41 K HA 0.277 4.585 4.320 -0.020 0.000 0.257 41 K C -0.553 175.955 176.600 -0.154 0.000 0.953 41 K CA -0.471 55.680 56.287 -0.226 0.000 0.844 41 K CB 0.766 33.181 32.500 -0.143 0.000 1.103 41 K HN 0.672 nan 8.250 nan 0.000 0.429 42 N N 2.969 121.574 118.700 -0.158 0.000 2.735 42 N HA -0.212 4.517 4.740 -0.020 0.000 0.248 42 N C 0.531 176.046 175.510 0.008 0.000 1.083 42 N CA 1.506 54.529 53.050 -0.046 0.000 0.703 42 N CB -1.304 37.150 38.487 -0.055 0.000 1.005 42 N HN 1.108 nan 8.380 nan 0.000 0.550 43 G N -1.661 107.159 108.800 0.033 0.000 2.179 43 G HA2 -0.364 3.584 3.960 -0.020 0.000 0.260 43 G HA3 -0.364 3.584 3.960 -0.020 0.000 0.260 43 G C 0.020 174.923 174.900 0.005 0.000 0.977 43 G CA 0.921 46.047 45.100 0.042 0.000 0.641 43 G HN 0.517 nan 8.290 nan 0.000 0.533 44 K N 0.573 120.966 120.400 -0.011 0.000 2.206 44 K HA 0.501 4.809 4.320 -0.020 0.000 0.264 44 K C 0.360 176.950 176.600 -0.017 0.000 0.967 44 K CA -0.759 55.520 56.287 -0.012 0.000 0.844 44 K CB 1.661 34.155 32.500 -0.010 0.000 1.099 44 K HN 0.175 nan 8.250 nan 0.000 0.441 45 K N 3.779 124.169 120.400 -0.017 0.000 2.472 45 K HA 0.021 4.330 4.320 -0.020 0.000 0.280 45 K C -0.477 176.116 176.600 -0.011 0.000 1.028 45 K CA 0.076 56.351 56.287 -0.020 0.000 1.045 45 K CB 0.289 32.776 32.500 -0.022 0.000 0.902 45 K HN 0.543 nan 8.250 nan 0.000 0.478 46 I N 8.479 129.043 120.570 -0.010 0.000 2.396 46 I HA 0.071 4.229 4.170 -0.020 0.000 0.289 46 I C -1.128 174.980 176.117 -0.015 0.000 1.056 46 I CA -1.827 59.474 61.300 0.002 0.000 1.365 46 I CB 1.294 39.305 38.000 0.018 0.000 1.407 46 I HN 0.652 nan 8.210 nan 0.000 0.509 47 P HA -0.101 nan 4.420 nan 0.000 0.224 47 P C 0.665 177.948 177.300 -0.029 0.000 1.157 47 P CA 0.985 64.073 63.100 -0.018 0.000 0.799 47 P CB 0.094 31.788 31.700 -0.010 0.000 0.809 48 K N 0.053 120.435 120.400 -0.030 0.000 2.458 48 K HA 0.129 4.437 4.320 -0.020 0.000 0.194 48 K C 0.425 176.975 176.600 -0.084 0.000 1.024 48 K CA -0.142 56.118 56.287 -0.044 0.000 1.108 48 K CB -0.793 31.690 32.500 -0.029 0.000 0.846 48 K HN -0.003 nan 8.250 nan 0.000 0.518 49 V N 3.462 123.318 119.914 -0.097 0.000 2.539 49 V HA -0.084 4.025 4.120 -0.020 0.000 0.300 49 V C 0.618 176.596 176.094 -0.194 0.000 1.019 49 V CA 0.679 62.886 62.300 -0.155 0.000 1.160 49 V CB -0.034 31.715 31.823 -0.122 0.000 0.901 49 V HN 0.223 nan 8.190 nan 0.000 0.481 50 E N 4.054 124.041 120.200 -0.355 0.000 2.216 50 E HA 0.532 4.870 4.350 -0.020 0.000 0.279 50 E C -0.518 175.944 176.600 -0.230 0.000 0.997 50 E CA -0.784 55.415 56.400 -0.335 0.000 0.817 50 E CB 1.888 31.290 29.700 -0.496 0.000 1.096 50 E HN 0.538 nan 8.360 nan 0.000 0.393 51 M N 1.427 120.986 119.600 -0.068 0.000 2.383 51 M HA 0.176 4.644 4.480 -0.020 0.000 0.325 51 M C -0.065 176.280 176.300 0.074 0.000 1.092 51 M CA -0.464 54.844 55.300 0.013 0.000 0.961 51 M CB 1.638 34.240 32.600 0.003 0.000 1.672 51 M HN 0.447 nan 8.290 nan 0.000 0.438 52 S N 1.613 117.386 115.700 0.122 0.000 2.608 52 S HA 0.340 4.798 4.470 -0.020 0.000 0.261 52 S C -0.326 174.328 174.600 0.090 0.000 1.314 52 S CA -0.742 57.531 58.200 0.120 0.000 0.992 52 S CB 0.332 63.626 63.200 0.156 0.000 0.935 52 S HN 0.654 nan 8.310 nan 0.000 0.564 53 D N 1.027 121.470 120.400 0.071 0.000 2.414 53 D HA 0.110 4.738 4.640 -0.020 0.000 0.242 53 D C 0.195 176.521 176.300 0.043 0.000 1.129 53 D CA 0.249 54.278 54.000 0.049 0.000 0.885 53 D CB 0.390 41.210 40.800 0.032 0.000 1.198 53 D HN 0.629 nan 8.370 nan 0.000 0.437 54 M N 1.451 121.077 119.600 0.043 0.000 2.240 54 M HA 0.120 4.588 4.480 -0.020 0.000 0.333 54 M C 0.245 176.509 176.300 -0.060 0.000 1.110 54 M CA 0.563 55.883 55.300 0.033 0.000 1.173 54 M CB 0.677 33.331 32.600 0.089 0.000 1.458 54 M HN 0.296 nan 8.290 nan 0.000 0.458 55 S N 2.122 117.647 115.700 -0.292 0.000 2.840 55 S HA 0.883 5.341 4.470 -0.020 0.000 0.307 55 S C -1.650 172.646 174.600 -0.506 0.000 1.180 55 S CA -0.787 57.126 58.200 -0.479 0.000 0.846 55 S CB 1.236 64.023 63.200 -0.688 0.000 1.233 55 S HN 0.626 nan 8.310 nan 0.000 0.548 56 F N -0.394 119.283 119.950 -0.456 0.000 2.613 56 F HA 0.842 5.363 4.527 -0.009 0.000 0.310 56 F C -0.323 175.466 175.800 -0.019 0.000 1.085 56 F CA -0.844 56.949 58.000 -0.345 0.000 0.945 56 F CB 0.931 39.572 39.000 -0.598 0.000 1.298 56 F HN 0.367 nan 8.300 nan 0.000 0.455 57 S N 1.086 116.959 115.700 0.289 0.000 2.686 57 S HA 0.299 4.758 4.470 -0.020 0.000 0.270 57 S C 1.028 175.602 174.600 -0.043 0.000 1.194 57 S CA -0.885 57.401 58.200 0.143 0.000 0.990 57 S CB 1.252 64.504 63.200 0.086 0.000 1.029 57 S HN 0.726 nan 8.310 nan 0.000 0.560 58 K N 0.930 121.243 120.400 -0.145 0.000 2.113 58 K HA -0.185 4.123 4.320 -0.020 0.000 0.208 58 K C 0.995 177.340 176.600 -0.424 0.000 1.047 58 K CA 1.827 57.938 56.287 -0.294 0.000 0.928 58 K CB -0.364 32.024 32.500 -0.187 0.000 0.716 58 K HN 0.663 nan 8.250 nan 0.000 0.446 59 D N -1.929 118.341 120.400 -0.217 0.000 2.328 59 D HA -0.121 4.508 4.640 -0.020 0.000 0.226 59 D C -0.111 176.197 176.300 0.014 0.000 1.066 59 D CA 0.005 53.938 54.000 -0.112 0.000 0.861 59 D CB -0.452 40.343 40.800 -0.008 0.000 0.912 59 D HN 0.374 nan 8.370 nan 0.000 0.521 60 W N -0.069 121.195 121.300 -0.060 0.000 1.828 60 W HA -0.282 4.372 4.660 -0.011 0.000 0.253 60 W C 0.336 176.612 176.519 -0.406 0.000 1.019 60 W CA 0.483 57.664 57.345 -0.274 0.000 0.447 60 W CB -2.485 26.781 29.460 -0.323 0.000 2.033 60 W HN 0.208 nan 8.180 nan 0.000 1.268 61 S N 0.542 116.210 115.700 -0.053 0.000 2.584 61 S HA 0.660 5.118 4.470 -0.020 0.000 0.273 61 S C -0.208 174.250 174.600 -0.238 0.000 1.311 61 S CA -0.664 57.471 58.200 -0.108 0.000 1.034 61 S CB 0.954 64.156 63.200 0.003 0.000 0.939 61 S HN 0.076 nan 8.310 nan 0.000 0.513 62 F N 1.701 121.461 119.950 -0.318 0.000 2.370 62 F HA 0.583 5.096 4.527 -0.024 0.000 0.324 62 F C 0.165 175.590 175.800 -0.624 0.000 1.116 62 F CA -0.499 57.171 58.000 -0.551 0.000 1.123 62 F CB 0.964 39.419 39.000 -0.909 0.000 1.238 62 F HN 0.777 nan 8.300 nan 0.000 0.536 63 Y N 0.583 120.838 120.300 -0.075 0.000 2.581 63 Y HA 0.798 5.340 4.550 -0.013 0.000 0.337 63 Y C -1.709 174.343 175.900 0.254 0.000 1.108 63 Y CA -1.846 56.305 58.100 0.085 0.000 1.033 63 Y CB 1.354 39.809 38.460 -0.009 0.000 1.318 63 Y HN 0.616 nan 8.280 nan 0.000 0.459 64 I N 3.042 123.892 120.570 0.466 0.000 2.775 64 I HA 0.530 4.688 4.170 -0.020 0.000 0.295 64 I C -2.223 174.141 176.117 0.412 0.000 1.287 64 I CA -1.164 60.356 61.300 0.366 0.000 1.029 64 I CB 2.187 40.351 38.000 0.273 0.000 1.282 64 I HN 0.827 nan 8.210 nan 0.000 0.426 65 L N 7.317 128.767 121.223 0.378 0.000 2.313 65 L HA 0.876 5.204 4.340 -0.020 0.000 0.283 65 L C -0.627 176.360 176.870 0.195 0.000 1.013 65 L CA 0.024 55.063 54.840 0.332 0.000 0.816 65 L CB 1.392 43.620 42.059 0.282 0.000 1.236 65 L HN 0.645 nan 8.230 nan 0.000 0.419 66 A N 3.700 126.597 122.820 0.128 0.000 2.324 66 A HA 0.799 5.107 4.320 -0.020 0.000 0.330 66 A C -1.231 176.371 177.584 0.029 0.000 1.165 66 A CA -0.312 51.748 52.037 0.037 0.000 0.813 66 A CB 0.528 19.513 19.000 -0.024 0.000 1.197 66 A HN 1.003 nan 8.150 nan 0.000 0.484 67 H N -1.402 117.609 119.070 -0.097 0.000 3.016 67 H HA 0.868 5.412 4.556 -0.020 0.000 0.362 67 H C -0.762 174.488 175.328 -0.130 0.000 1.233 67 H CA -0.339 55.615 56.048 -0.157 0.000 1.124 67 H CB 1.862 31.532 29.762 -0.153 0.000 1.850 67 H HN 0.605 nan 8.280 nan 0.000 0.549 68 T N 0.346 114.819 114.554 -0.135 0.000 2.932 68 T HA 0.233 4.572 4.350 -0.020 0.000 0.318 68 T C -1.056 173.629 174.700 -0.025 0.000 1.265 68 T CA -0.802 61.221 62.100 -0.127 0.000 1.036 68 T CB 1.528 70.318 68.868 -0.129 0.000 1.209 68 T HN 0.758 nan 8.240 nan 0.000 0.484 69 E N 1.915 122.138 120.200 0.039 0.000 2.415 69 E HA 0.475 4.813 4.350 -0.020 0.000 0.262 69 E C -0.657 176.038 176.600 0.159 0.000 1.038 69 E CA 0.155 56.615 56.400 0.099 0.000 0.921 69 E CB 0.419 30.161 29.700 0.070 0.000 0.950 69 E HN 0.434 nan 8.360 nan 0.000 0.438 70 F N -1.074 118.784 119.950 -0.153 0.000 2.719 70 F HA 0.423 4.939 4.527 -0.018 0.000 0.309 70 F C -1.395 174.284 175.800 -0.200 0.000 1.138 70 F CA -1.284 56.583 58.000 -0.222 0.000 0.943 70 F CB 0.958 39.630 39.000 -0.547 0.000 1.304 70 F HN 0.223 nan 8.300 nan 0.000 0.445 71 T N 1.720 116.006 114.554 -0.447 0.000 2.892 71 T HA 0.642 4.980 4.350 -0.020 0.000 0.311 71 T C -3.079 171.333 174.700 -0.480 0.000 1.033 71 T CA -1.857 59.950 62.100 -0.488 0.000 0.991 71 T CB 1.325 70.092 68.868 -0.167 0.000 0.981 71 T HN 0.595 nan 8.240 nan 0.000 0.457 72 P HA 0.319 nan 4.420 nan 0.000 0.271 72 P C 0.208 177.524 177.300 0.027 0.000 1.218 72 P CA 0.064 63.042 63.100 -0.203 0.000 0.780 72 P CB 1.053 32.710 31.700 -0.071 0.000 0.901 73 T N -1.859 112.807 114.554 0.186 0.000 2.565 73 T HA 0.396 4.734 4.350 -0.020 0.000 0.266 73 T C 0.015 174.812 174.700 0.162 0.000 0.905 73 T CA -0.563 61.617 62.100 0.133 0.000 1.122 73 T CB 1.143 70.080 68.868 0.115 0.000 1.437 73 T HN 0.274 nan 8.240 nan 0.000 0.506 74 E N 0.809 121.078 120.200 0.114 0.000 2.995 74 E HA 0.229 4.568 4.350 -0.020 0.000 0.203 74 E C 0.403 177.053 176.600 0.083 0.000 0.980 74 E CA 0.097 56.559 56.400 0.103 0.000 1.172 74 E CB 0.752 30.491 29.700 0.065 0.000 1.088 74 E HN 0.862 nan 8.360 nan 0.000 0.463 75 T N -3.708 110.903 114.554 0.096 0.000 3.041 75 T HA 0.168 4.506 4.350 -0.020 0.000 0.276 75 T C 0.244 174.982 174.700 0.063 0.000 0.948 75 T CA -0.307 61.832 62.100 0.065 0.000 0.885 75 T CB 0.683 69.580 68.868 0.048 0.000 1.175 75 T HN -0.180 nan 8.240 nan 0.000 0.529 76 D N 2.976 123.438 120.400 0.105 0.000 2.362 76 D HA 0.459 5.087 4.640 -0.020 0.000 0.247 76 D C -0.264 176.076 176.300 0.066 0.000 1.050 76 D CA -0.107 53.907 54.000 0.024 0.000 0.839 76 D CB 2.218 43.016 40.800 -0.003 0.000 1.283 76 D HN 0.416 nan 8.370 nan 0.000 0.477 77 T N -0.876 113.653 114.554 -0.041 0.000 2.895 77 T HA 0.657 4.995 4.350 -0.020 0.000 0.283 77 T C -0.708 173.952 174.700 -0.067 0.000 1.014 77 T CA -0.547 61.637 62.100 0.140 0.000 1.037 77 T CB 0.952 69.948 68.868 0.214 0.000 1.006 77 T HN 0.209 nan 8.240 nan 0.000 0.468 78 Y N 0.123 120.663 120.300 0.399 0.000 2.477 78 Y HA 0.719 5.257 4.550 -0.020 0.000 0.347 78 Y C 0.205 176.178 175.900 0.123 0.000 0.981 78 Y CA -0.919 57.316 58.100 0.224 0.000 1.033 78 Y CB 2.417 40.976 38.460 0.164 0.000 1.245 78 Y HN 1.194 nan 8.280 nan 0.000 0.455 79 A N 0.850 123.679 122.820 0.014 0.000 2.594 79 A HA 0.724 5.033 4.320 -0.020 0.000 0.291 79 A C -1.801 175.683 177.584 -0.167 0.000 1.105 79 A CA -0.749 51.133 52.037 -0.259 0.000 0.694 79 A CB 1.286 19.734 19.000 -0.920 0.000 1.291 79 A HN 0.830 nan 8.150 nan 0.000 0.410 80 c N 0.761 119.264 118.600 -0.161 0.000 2.379 80 c HA 0.842 5.400 4.570 -0.020 0.000 0.323 80 c C 0.009 174.024 174.090 -0.125 0.000 1.262 80 c CA -0.432 55.828 56.329 -0.115 0.000 1.581 80 c CB 0.330 42.800 42.510 -0.066 0.000 2.221 80 c HN 0.891 nan 8.230 nan 0.000 0.497 81 R N 4.504 124.937 120.500 -0.111 0.000 2.480 81 R HA 0.790 5.118 4.340 -0.020 0.000 0.306 81 R C -1.823 174.425 176.300 -0.087 0.000 0.958 81 R CA -0.362 55.681 56.100 -0.095 0.000 0.861 81 R CB 1.514 31.761 30.300 -0.090 0.000 1.171 81 R HN 0.620 nan 8.270 nan 0.000 0.445 82 V N 4.584 124.450 119.914 -0.081 0.000 2.531 82 V HA 0.375 4.484 4.120 -0.020 0.000 0.301 82 V C -0.600 175.450 176.094 -0.074 0.000 1.034 82 V CA -0.818 61.421 62.300 -0.102 0.000 0.865 82 V CB 1.754 33.497 31.823 -0.133 0.000 0.995 82 V HN 0.700 nan 8.190 nan 0.000 0.424 83 K N 4.472 124.822 120.400 -0.083 0.000 2.307 83 K HA 0.553 4.861 4.320 -0.020 0.000 0.263 83 K C -1.149 175.430 176.600 -0.034 0.000 0.973 83 K CA -0.525 55.731 56.287 -0.052 0.000 0.846 83 K CB 0.957 33.421 32.500 -0.061 0.000 1.100 83 K HN 0.946 nan 8.250 nan 0.000 0.438 84 H N 2.422 121.426 119.070 -0.109 0.000 2.996 84 H HA 0.270 4.813 4.556 -0.022 0.000 0.368 84 H C -0.059 175.258 175.328 -0.019 0.000 1.185 84 H CA 0.109 56.099 56.048 -0.097 0.000 1.160 84 H CB 2.433 32.116 29.762 -0.132 0.000 1.820 84 H HN 0.703 nan 8.280 nan 0.000 0.547 85 A N 2.357 124.850 122.820 -0.544 0.000 2.024 85 A HA -0.186 4.122 4.320 -0.020 0.000 0.220 85 A C 2.135 179.654 177.584 -0.108 0.000 1.164 85 A CA 2.056 53.929 52.037 -0.273 0.000 0.643 85 A CB -0.713 18.129 19.000 -0.263 0.000 0.806 85 A HN 0.699 nan 8.150 nan 0.000 0.451 86 S N -1.189 114.509 115.700 -0.004 0.000 2.507 86 S HA 0.138 4.596 4.470 -0.020 0.000 0.235 86 S C 0.667 175.342 174.600 0.126 0.000 0.988 86 S CA 0.572 58.873 58.200 0.169 0.000 0.944 86 S CB -0.424 62.999 63.200 0.372 0.000 0.762 86 S HN 0.495 nan 8.310 nan 0.000 0.526 87 M N 0.315 119.975 119.600 0.101 0.000 2.395 87 M HA 0.605 5.074 4.480 -0.020 0.000 0.307 87 M C 0.798 177.121 176.300 0.037 0.000 1.091 87 M CA -0.406 54.935 55.300 0.069 0.000 0.919 87 M CB 2.113 34.756 32.600 0.072 0.000 1.662 87 M HN 0.056 nan 8.290 nan 0.000 0.440 88 A N 2.001 124.839 122.820 0.030 0.000 2.066 88 A HA 0.076 4.384 4.320 -0.020 0.000 0.218 88 A C 0.380 177.973 177.584 0.015 0.000 1.157 88 A CA 1.159 53.208 52.037 0.019 0.000 0.670 88 A CB -0.012 18.998 19.000 0.018 0.000 0.804 88 A HN 0.860 nan 8.150 nan 0.000 0.453 89 E N -0.889 119.322 120.200 0.019 0.000 2.367 89 E HA 0.433 4.771 4.350 -0.020 0.000 0.273 89 E C -2.894 173.714 176.600 0.014 0.000 0.903 89 E CA -2.405 54.004 56.400 0.015 0.000 0.764 89 E CB 1.333 31.044 29.700 0.018 0.000 1.252 89 E HN -0.027 nan 8.360 nan 0.000 0.446 90 P HA -0.034 nan 4.420 nan 0.000 0.267 90 P C -1.048 176.254 177.300 0.004 0.000 1.200 90 P CA 0.096 63.194 63.100 -0.003 0.000 0.772 90 P CB 0.479 32.172 31.700 -0.011 0.000 0.855 91 K N 1.484 121.881 120.400 -0.005 0.000 2.274 91 K HA 0.407 4.715 4.320 -0.020 0.000 0.262 91 K C -0.969 175.622 176.600 -0.014 0.000 0.961 91 K CA -0.344 55.945 56.287 0.003 0.000 0.833 91 K CB 0.776 33.277 32.500 0.003 0.000 1.102 91 K HN 0.361 nan 8.250 nan 0.000 0.436 92 T N 2.759 117.313 114.554 0.001 0.000 2.779 92 T HA 0.279 4.617 4.350 -0.020 0.000 0.280 92 T C -0.979 173.713 174.700 -0.014 0.000 0.987 92 T CA -0.716 61.354 62.100 -0.050 0.000 0.966 92 T CB 1.375 70.202 68.868 -0.068 0.000 0.933 92 T HN 0.425 nan 8.240 nan 0.000 0.442 93 V N 3.879 123.755 119.914 -0.063 0.000 2.487 93 V HA 0.650 4.759 4.120 -0.020 0.000 0.298 93 V C -1.601 174.478 176.094 -0.025 0.000 1.028 93 V CA -0.845 61.474 62.300 0.033 0.000 0.860 93 V CB 0.907 32.776 31.823 0.076 0.000 0.991 93 V HN 0.800 nan 8.190 nan 0.000 0.427 94 Y N 4.551 124.912 120.300 0.102 0.000 2.299 94 Y HA 0.396 4.935 4.550 -0.018 0.000 0.326 94 Y C 0.101 176.125 175.900 0.207 0.000 1.164 94 Y CA 0.185 58.373 58.100 0.146 0.000 1.234 94 Y CB 1.096 39.618 38.460 0.103 0.000 1.219 94 Y HN 0.909 nan 8.280 nan 0.000 0.497 95 W N 5.003 126.423 121.300 0.199 0.000 2.251 95 W HA 0.061 4.709 4.660 -0.020 0.000 0.327 95 W C 0.881 177.520 176.519 0.199 0.000 1.361 95 W CA -0.526 56.916 57.345 0.162 0.000 1.234 95 W CB 0.548 30.084 29.460 0.127 0.000 1.212 95 W HN 0.561 nan 8.180 nan 0.000 0.557 96 D N 4.761 124.950 120.400 -0.351 0.000 2.328 96 D HA -0.030 4.598 4.640 -0.020 0.000 0.221 96 D C 0.879 176.768 176.300 -0.685 0.000 1.072 96 D CA 0.481 54.261 54.000 -0.367 0.000 0.850 96 D CB 0.062 40.773 40.800 -0.148 0.000 0.922 96 D HN 0.740 nan 8.370 nan 0.000 0.516 97 R N -0.830 118.698 120.500 -1.621 0.000 3.653 97 R HA -0.149 4.179 4.340 -0.020 0.000 0.485 97 R C 0.157 176.053 176.300 -0.675 0.000 0.840 97 R CA 1.479 56.611 56.100 -1.614 0.000 1.409 97 R CB -1.536 28.327 30.300 -0.728 0.000 2.089 97 R HN 0.163 nan 8.270 nan 0.000 0.482 98 D N 0.058 120.211 120.400 -0.412 0.000 2.725 98 D HA 0.166 4.795 4.640 -0.020 0.000 0.269 98 D C 1.283 177.656 176.300 0.123 0.000 1.018 98 D CA 0.336 54.294 54.000 -0.071 0.000 0.956 98 D CB -0.041 40.722 40.800 -0.063 0.000 1.141 98 D HN -0.007 nan 8.370 nan 0.000 0.478 99 M N 0.000 119.684 119.600 0.141 0.000 2.572 99 M HA 0.000 4.468 4.480 -0.020 0.000 0.227 99 M CA 0.000 55.497 55.300 0.329 0.000 0.988 99 M CB 0.000 32.800 32.600 0.332 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411