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 1zt1_1_B DATA FIRST_RESID 2 DATA SEQUENCE QKTPQIQVYS RHPPENGKPN ILNcYVTQFH PPHIEIQMLK NGKKIPKVEM DATA SEQUENCE SDMSFSKDWS FYILAHTEFT PTETDTYAcR VKHDSMAEPK 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 0.000 176.132 176.000 0.220 0.000 1.003 2 Q CA 0.000 55.952 55.803 0.248 0.000 1.022 2 Q CB 0.000 28.841 28.738 0.171 0.000 1.108 3 K N 1.465 122.041 120.400 0.294 0.000 2.221 3 K HA 0.563 4.883 4.320 0.000 0.000 0.258 3 K C -0.449 176.304 176.600 0.255 0.000 0.944 3 K CA -0.649 55.773 56.287 0.225 0.000 0.823 3 K CB 1.819 34.431 32.500 0.188 0.000 1.113 3 K HN 0.314 nan 8.250 nan 0.000 0.431 4 T N 4.326 118.981 114.554 0.169 0.000 2.884 4 T HA 0.174 4.525 4.350 0.000 0.000 0.298 4 T C -2.303 172.443 174.700 0.076 0.000 0.998 4 T CA -1.390 60.791 62.100 0.135 0.000 1.124 4 T CB 0.517 69.441 68.868 0.092 0.000 0.931 4 T HN 0.340 nan 8.240 nan 0.000 0.531 5 P HA 0.157 nan 4.420 nan 0.000 0.276 5 P C -0.538 176.735 177.300 -0.045 0.000 1.243 5 P CA -0.550 62.523 63.100 -0.046 0.000 0.768 5 P CB 0.568 32.096 31.700 -0.286 0.000 0.856 6 Q N 2.806 122.576 119.800 -0.050 0.000 2.299 6 Q HA 0.476 4.816 4.340 0.000 0.000 0.246 6 Q C 0.130 176.089 176.000 -0.068 0.000 0.935 6 Q CA -0.250 55.522 55.803 -0.051 0.000 0.887 6 Q CB 1.100 29.803 28.738 -0.058 0.000 1.223 6 Q HN 0.482 nan 8.270 nan 0.000 0.439 7 I N 1.503 122.061 120.570 -0.019 0.000 2.498 7 I HA 0.282 4.452 4.170 0.000 0.000 0.290 7 I C -0.276 175.892 176.117 0.085 0.000 1.032 7 I CA -0.534 60.771 61.300 0.008 0.000 1.073 7 I CB 1.869 39.866 38.000 -0.005 0.000 1.251 7 I HN 0.285 nan 8.210 nan 0.000 0.426 8 Q N 4.892 124.792 119.800 0.168 0.000 2.353 8 Q HA 0.695 5.035 4.340 0.000 0.000 0.268 8 Q C -1.426 174.785 176.000 0.352 0.000 1.045 8 Q CA -0.841 55.140 55.803 0.297 0.000 0.811 8 Q CB 3.559 32.531 28.738 0.390 0.000 1.305 8 Q HN 0.398 nan 8.270 nan 0.000 0.447 9 V N 3.641 123.766 119.914 0.351 0.000 2.531 9 V HA 0.642 4.762 4.120 0.000 0.000 0.301 9 V C -1.201 175.125 176.094 0.387 0.000 1.034 9 V CA -0.716 61.699 62.300 0.192 0.000 0.865 9 V CB 0.754 32.673 31.823 0.161 0.000 0.995 9 V HN 0.773 nan 8.190 nan 0.000 0.424 10 Y N 1.668 121.987 120.300 0.032 0.000 2.702 10 Y HA 0.750 5.300 4.550 0.000 0.000 0.336 10 Y C -0.354 175.503 175.900 -0.073 0.000 1.203 10 Y CA -1.067 57.118 58.100 0.142 0.000 1.072 10 Y CB 0.802 39.351 38.460 0.148 0.000 1.327 10 Y HN 0.573 nan 8.280 nan 0.000 0.456 11 S N 0.633 116.469 115.700 0.226 0.000 2.745 11 S HA 0.569 5.040 4.470 0.000 0.000 0.292 11 S C 0.681 175.382 174.600 0.169 0.000 1.133 11 S CA -0.349 57.906 58.200 0.093 0.000 0.998 11 S CB 2.239 65.607 63.200 0.280 0.000 1.087 11 S HN 1.000 nan 8.310 nan 0.000 0.551 12 R N 0.555 121.089 120.500 0.057 0.000 2.062 12 R HA 0.146 4.486 4.340 0.000 0.000 0.226 12 R C 0.037 176.262 176.300 -0.126 0.000 1.125 12 R CA 1.354 57.412 56.100 -0.069 0.000 0.966 12 R CB -0.942 29.238 30.300 -0.200 0.000 0.861 12 R HN 0.854 nan 8.270 nan 0.000 0.433 13 H N -0.277 118.858 119.070 0.108 0.000 2.567 13 H HA 0.393 4.950 4.556 0.001 0.000 0.345 13 H C -2.304 173.108 175.328 0.139 0.000 1.169 13 H CA -2.520 53.587 56.048 0.098 0.000 1.227 13 H CB 1.231 31.033 29.762 0.067 0.000 1.607 13 H HN 0.065 nan 8.280 nan 0.000 0.534 14 P HA -0.040 nan 4.420 nan 0.000 0.261 14 P C -2.453 174.968 177.300 0.201 0.000 1.183 14 P CA -0.690 62.530 63.100 0.200 0.000 0.761 14 P CB -0.182 31.598 31.700 0.133 0.000 0.785 15 P HA 0.153 nan 4.420 nan 0.000 0.276 15 P C -0.400 176.976 177.300 0.127 0.000 1.243 15 P CA 0.297 63.549 63.100 0.252 0.000 0.768 15 P CB 1.050 33.029 31.700 0.465 0.000 0.856 16 E N 2.678 122.919 120.200 0.068 0.000 2.187 16 E HA 0.184 4.534 4.350 0.000 0.000 0.268 16 E C -0.308 176.296 176.600 0.006 0.000 0.896 16 E CA -0.825 55.592 56.400 0.028 0.000 0.766 16 E CB 1.114 30.817 29.700 0.005 0.000 1.142 16 E HN 0.379 nan 8.360 nan 0.000 0.408 17 N N 1.839 120.548 118.700 0.015 0.000 2.423 17 N HA 0.024 4.764 4.740 0.000 0.000 0.275 17 N C 0.541 176.045 175.510 -0.010 0.000 1.283 17 N CA 0.841 53.898 53.050 0.011 0.000 0.932 17 N CB 0.808 39.309 38.487 0.024 0.000 1.185 17 N HN 0.851 nan 8.380 nan 0.000 0.483 18 G N 1.447 110.227 108.800 -0.033 0.000 2.164 18 G HA2 -0.250 3.710 3.960 0.000 0.000 0.212 18 G HA3 -0.250 3.710 3.960 0.000 0.000 0.212 18 G C -0.030 174.841 174.900 -0.048 0.000 1.031 18 G CA -0.057 45.021 45.100 -0.036 0.000 0.730 18 G HN 0.634 nan 8.290 nan 0.000 0.501 19 K N 0.406 120.761 120.400 -0.074 0.000 2.443 19 K HA 0.660 4.980 4.320 0.000 0.000 0.252 19 K C -2.639 173.904 176.600 -0.096 0.000 0.933 19 K CA -2.159 54.087 56.287 -0.069 0.000 0.792 19 K CB 2.119 34.587 32.500 -0.054 0.000 1.185 19 K HN -0.068 nan 8.250 nan 0.000 0.425 20 P HA 0.043 nan 4.420 nan 0.000 0.261 20 P C -1.229 176.065 177.300 -0.010 0.000 1.183 20 P CA 0.127 63.200 63.100 -0.044 0.000 0.761 20 P CB 0.420 32.114 31.700 -0.010 0.000 0.785 21 N N 2.344 121.043 118.700 -0.003 0.000 2.591 21 N HA 0.410 5.150 4.740 0.000 0.000 0.263 21 N C -1.445 174.223 175.510 0.264 0.000 1.308 21 N CA -0.676 52.446 53.050 0.120 0.000 0.837 21 N CB 1.499 40.016 38.487 0.050 0.000 1.548 21 N HN 0.083 nan 8.380 nan 0.000 0.493 22 I N 2.135 122.826 120.570 0.202 0.000 2.304 22 I HA 0.253 4.424 4.170 0.000 0.000 0.291 22 I C 0.078 176.121 176.117 -0.123 0.000 1.018 22 I CA -0.776 60.565 61.300 0.069 0.000 1.260 22 I CB 1.053 39.036 38.000 -0.028 0.000 1.390 22 I HN 0.316 nan 8.210 nan 0.000 0.475 23 L N 8.139 129.020 121.223 -0.571 0.000 2.417 23 L HA 0.374 4.714 4.340 0.000 0.000 0.268 23 L C -0.351 176.135 176.870 -0.640 0.000 1.158 23 L CA 0.443 54.645 54.840 -1.064 0.000 0.819 23 L CB 0.322 41.261 42.059 -1.866 0.000 1.112 23 L HN 0.549 nan 8.230 nan 0.000 0.458 24 N N 2.637 120.902 118.700 -0.725 0.000 2.371 24 N HA 0.258 4.998 4.740 0.000 0.000 0.291 24 N C -1.744 173.396 175.510 -0.618 0.000 1.053 24 N CA -0.374 52.276 53.050 -0.666 0.000 0.870 24 N CB 1.831 39.689 38.487 -1.048 0.000 1.503 24 N HN 0.617 nan 8.380 nan 0.000 0.485 25 c N 4.234 122.650 118.600 -0.306 0.000 2.294 25 c HA 0.403 4.973 4.570 0.000 0.000 0.319 25 c C -0.750 173.374 174.090 0.058 0.000 1.164 25 c CA -0.634 55.614 56.329 -0.134 0.000 1.497 25 c CB -1.537 40.902 42.510 -0.118 0.000 2.061 25 c HN 0.625 nan 8.230 nan 0.000 0.438 26 Y N 6.000 126.309 120.300 0.015 0.000 2.454 26 Y HA 0.564 5.114 4.550 0.001 0.000 0.345 26 Y C -0.269 175.678 175.900 0.078 0.000 0.970 26 Y CA -0.469 57.704 58.100 0.122 0.000 1.204 26 Y CB 0.903 39.548 38.460 0.308 0.000 1.122 26 Y HN 0.550 nan 8.280 nan 0.000 0.514 27 V N 6.445 126.348 119.914 -0.019 0.000 2.398 27 V HA 0.604 4.724 4.120 0.000 0.000 0.286 27 V C 0.070 176.072 176.094 -0.154 0.000 1.026 27 V CA -0.336 61.897 62.300 -0.112 0.000 0.868 27 V CB 1.192 32.943 31.823 -0.119 0.000 0.982 27 V HN 0.842 nan 8.190 nan 0.000 0.443 28 T N 0.853 115.238 114.554 -0.283 0.000 2.812 28 T HA 0.570 4.920 4.350 0.000 0.000 0.294 28 T C -0.261 174.231 174.700 -0.346 0.000 1.159 28 T CA -0.648 61.034 62.100 -0.698 0.000 1.008 28 T CB 1.742 69.752 68.868 -1.429 0.000 1.289 28 T HN 0.536 nan 8.240 nan 0.000 0.514 29 Q N -0.062 119.412 119.800 -0.543 0.000 2.475 29 Q HA -0.148 4.193 4.340 0.000 0.000 0.280 29 Q C -0.726 175.295 176.000 0.035 0.000 1.234 29 Q CA 0.860 56.573 55.803 -0.151 0.000 0.873 29 Q CB -2.076 26.607 28.738 -0.092 0.000 1.256 29 Q HN 0.666 nan 8.270 nan 0.000 0.475 30 F N -2.192 117.751 119.950 -0.012 0.000 2.557 30 F HA 0.860 5.387 4.527 0.000 0.000 0.336 30 F C -0.155 175.841 175.800 0.328 0.000 1.058 30 F CA -1.357 56.650 58.000 0.011 0.000 0.988 30 F CB 1.375 40.153 39.000 -0.371 0.000 1.275 30 F HN 0.057 nan 8.300 nan 0.000 0.488 31 H N 0.305 119.676 119.070 0.502 0.000 3.156 31 H HA 0.374 4.931 4.556 0.000 0.000 0.319 31 H C -3.182 172.448 175.328 0.504 0.000 1.067 31 H CA -1.304 55.037 56.048 0.489 0.000 1.417 31 H CB 2.329 32.280 29.762 0.315 0.000 2.050 31 H HN 0.506 nan 8.280 nan 0.000 0.473 32 P HA 0.172 nan 4.420 nan 0.000 0.277 32 P C -2.244 175.039 177.300 -0.028 0.000 1.271 32 P CA -1.470 61.375 63.100 -0.425 0.000 0.795 32 P CB 0.622 32.193 31.700 -0.214 0.000 1.101 33 P HA -0.112 nan 4.420 nan 0.000 0.226 33 P C 0.182 177.407 177.300 -0.125 0.000 1.153 33 P CA 1.145 63.905 63.100 -0.566 0.000 0.777 33 P CB -0.371 30.599 31.700 -1.216 0.000 0.794 34 H N 0.756 119.832 119.070 0.010 0.000 2.975 34 H HA 0.342 4.898 4.556 0.000 0.000 0.303 34 H C 0.301 175.667 175.328 0.064 0.000 1.023 34 H CA 0.103 56.155 56.048 0.007 0.000 1.473 34 H CB 0.696 30.430 29.762 -0.046 0.000 1.498 34 H HN 0.131 nan 8.280 nan 0.000 0.549 35 I N 2.571 123.201 120.570 0.099 0.000 2.710 35 I HA 0.076 4.246 4.170 0.000 0.000 0.290 35 I C -1.250 174.844 176.117 -0.038 0.000 1.318 35 I CA -0.525 60.763 61.300 -0.020 0.000 1.045 35 I CB 2.627 40.452 38.000 -0.292 0.000 1.307 35 I HN 0.500 nan 8.210 nan 0.000 0.424 36 E N 6.783 126.953 120.200 -0.050 0.000 2.145 36 E HA 0.584 4.934 4.350 0.000 0.000 0.270 36 E C -1.201 175.354 176.600 -0.074 0.000 0.906 36 E CA -0.255 56.116 56.400 -0.049 0.000 0.761 36 E CB 1.973 31.653 29.700 -0.034 0.000 1.116 36 E HN 0.348 nan 8.360 nan 0.000 0.408 37 I N 2.384 122.908 120.570 -0.077 0.000 2.460 37 I HA 0.328 4.499 4.170 0.000 0.000 0.298 37 I C -0.364 175.708 176.117 -0.074 0.000 0.989 37 I CA -0.922 60.324 61.300 -0.089 0.000 1.173 37 I CB 1.657 39.602 38.000 -0.091 0.000 1.338 37 I HN 0.314 nan 8.210 nan 0.000 0.456 38 Q N 6.268 126.021 119.800 -0.079 0.000 2.347 38 Q HA 0.476 4.817 4.340 0.000 0.000 0.265 38 Q C -1.359 174.590 176.000 -0.085 0.000 1.024 38 Q CA -0.241 55.518 55.803 -0.073 0.000 0.731 38 Q CB 1.316 30.015 28.738 -0.066 0.000 1.245 38 Q HN 0.551 nan 8.270 nan 0.000 0.472 39 M N 4.609 124.158 119.600 -0.084 0.000 2.180 39 M HA 0.451 4.931 4.480 0.000 0.000 0.358 39 M C -0.822 175.444 176.300 -0.057 0.000 1.233 39 M CA -0.209 55.036 55.300 -0.091 0.000 1.114 39 M CB 0.713 33.243 32.600 -0.117 0.000 1.594 39 M HN 0.550 nan 8.290 nan 0.000 0.467 40 L N 2.578 123.778 121.223 -0.038 0.000 2.303 40 L HA 0.687 5.027 4.340 0.000 0.000 0.256 40 L C -0.368 176.515 176.870 0.022 0.000 1.034 40 L CA -0.966 53.861 54.840 -0.023 0.000 0.832 40 L CB 2.223 44.240 42.059 -0.070 0.000 1.403 40 L HN 0.554 nan 8.230 nan 0.000 0.419 41 K N 1.777 122.147 120.400 -0.050 0.000 2.762 41 K HA 0.218 4.538 4.320 0.000 0.000 0.272 41 K C -0.861 175.647 176.600 -0.154 0.000 1.093 41 K CA -0.265 55.897 56.287 -0.208 0.000 1.048 41 K CB 0.599 33.046 32.500 -0.090 0.000 1.304 41 K HN 0.797 nan 8.250 nan 0.000 0.511 42 N N 2.483 121.100 118.700 -0.138 0.000 2.741 42 N HA -0.242 4.498 4.740 0.000 0.000 0.250 42 N C 0.566 176.076 175.510 0.001 0.000 1.115 42 N CA 1.532 54.559 53.050 -0.039 0.000 0.724 42 N CB -0.808 37.648 38.487 -0.053 0.000 1.090 42 N HN 1.077 nan 8.380 nan 0.000 0.558 43 G N -0.386 108.416 108.800 0.003 0.000 2.349 43 G HA2 -0.307 3.653 3.960 0.000 0.000 0.213 43 G HA3 -0.307 3.653 3.960 0.000 0.000 0.213 43 G C 0.064 174.959 174.900 -0.009 0.000 1.044 43 G CA 0.503 45.608 45.100 0.008 0.000 0.633 43 G HN 0.440 nan 8.290 nan 0.000 0.506 44 K N 1.394 121.786 120.400 -0.013 0.000 2.168 44 K HA 0.450 4.770 4.320 0.000 0.000 0.258 44 K C 0.587 177.179 176.600 -0.012 0.000 1.010 44 K CA -0.378 55.902 56.287 -0.010 0.000 0.929 44 K CB 0.583 33.080 32.500 -0.006 0.000 0.998 44 K HN 0.273 nan 8.250 nan 0.000 0.479 45 K N 3.081 123.474 120.400 -0.011 0.000 2.270 45 K HA 0.140 4.460 4.320 0.000 0.000 0.276 45 K C -0.713 175.883 176.600 -0.005 0.000 1.023 45 K CA -0.252 56.026 56.287 -0.015 0.000 0.955 45 K CB 0.520 33.010 32.500 -0.018 0.000 0.975 45 K HN 0.442 nan 8.250 nan 0.000 0.471 46 I N 6.608 127.173 120.570 -0.008 0.000 2.315 46 I HA 0.234 4.404 4.170 0.000 0.000 0.291 46 I C -1.830 174.276 176.117 -0.018 0.000 1.006 46 I CA -2.325 58.974 61.300 -0.001 0.000 1.265 46 I CB 1.489 39.490 38.000 0.002 0.000 1.387 46 I HN 0.597 nan 8.210 nan 0.000 0.475 47 P HA 0.160 nan 4.420 nan 0.000 0.282 47 P C -1.005 176.279 177.300 -0.028 0.000 1.249 47 P CA -0.480 62.609 63.100 -0.018 0.000 0.806 47 P CB 0.739 32.434 31.700 -0.008 0.000 0.984 48 K N -0.188 120.190 120.400 -0.036 0.000 3.585 48 K HA -0.067 4.253 4.320 0.000 0.000 0.275 48 K C -0.657 175.897 176.600 -0.076 0.000 1.026 48 K CA 0.139 56.397 56.287 -0.047 0.000 0.800 48 K CB -2.210 30.270 32.500 -0.033 0.000 1.401 48 K HN 0.263 nan 8.250 nan 0.000 0.453 49 V N 1.730 121.588 119.914 -0.094 0.000 2.389 49 V HA 0.058 4.179 4.120 0.000 0.000 0.264 49 V C 0.684 176.667 176.094 -0.187 0.000 1.049 49 V CA -0.366 61.847 62.300 -0.145 0.000 0.932 49 V CB 1.241 32.988 31.823 -0.127 0.000 1.011 49 V HN 0.291 nan 8.190 nan 0.000 0.475 50 E N 6.004 126.027 120.200 -0.296 0.000 2.265 50 E HA 0.141 4.491 4.350 0.000 0.000 0.272 50 E C -0.238 176.152 176.600 -0.351 0.000 1.067 50 E CA 0.054 56.257 56.400 -0.327 0.000 0.900 50 E CB 0.343 29.806 29.700 -0.394 0.000 1.017 50 E HN 0.434 nan 8.360 nan 0.000 0.431 51 M N 3.047 122.559 119.600 -0.146 0.000 2.277 51 M HA 0.180 4.661 4.480 0.000 0.000 0.350 51 M C 0.384 176.698 176.300 0.024 0.000 1.180 51 M CA -0.469 54.801 55.300 -0.050 0.000 1.103 51 M CB 1.161 33.753 32.600 -0.014 0.000 1.577 51 M HN 0.632 nan 8.290 nan 0.000 0.459 52 S N 1.745 117.503 115.700 0.096 0.000 2.614 52 S HA 0.250 4.720 4.470 0.000 0.000 0.265 52 S C -0.170 174.493 174.600 0.105 0.000 1.303 52 S CA -0.703 57.570 58.200 0.122 0.000 1.000 52 S CB 0.767 64.063 63.200 0.160 0.000 0.935 52 S HN 0.605 nan 8.310 nan 0.000 0.551 53 D N 1.094 121.552 120.400 0.096 0.000 2.362 53 D HA 0.141 4.781 4.640 0.000 0.000 0.242 53 D C 0.212 176.593 176.300 0.136 0.000 1.132 53 D CA 0.106 54.164 54.000 0.097 0.000 0.907 53 D CB 0.539 41.383 40.800 0.074 0.000 1.195 53 D HN 0.613 nan 8.370 nan 0.000 0.429 54 M N 1.033 120.726 119.600 0.155 0.000 2.240 54 M HA 0.115 4.595 4.480 0.000 0.000 0.333 54 M C 0.301 176.735 176.300 0.223 0.000 1.110 54 M CA 0.426 55.861 55.300 0.225 0.000 1.173 54 M CB 0.522 33.261 32.600 0.231 0.000 1.458 54 M HN 0.569 nan 8.290 nan 0.000 0.458 55 S N 2.324 118.184 115.700 0.268 0.000 2.790 55 S HA 0.833 5.303 4.470 0.000 0.000 0.292 55 S C -1.145 173.570 174.600 0.192 0.000 1.197 55 S CA -0.956 57.318 58.200 0.124 0.000 0.851 55 S CB 1.512 64.670 63.200 -0.070 0.000 1.217 55 S HN 0.766 nan 8.310 nan 0.000 0.526 56 F N -0.417 119.476 119.950 -0.095 0.000 2.662 56 F HA 0.876 5.403 4.527 0.000 0.000 0.312 56 F C -0.171 175.398 175.800 -0.385 0.000 1.113 56 F CA -0.581 57.251 58.000 -0.280 0.000 0.951 56 F CB 1.007 39.680 39.000 -0.545 0.000 1.344 56 F HN 0.890 nan 8.300 nan 0.000 0.462 57 S N 0.269 115.867 115.700 -0.170 0.000 2.690 57 S HA 0.445 4.915 4.470 0.000 0.000 0.285 57 S C 0.507 174.921 174.600 -0.310 0.000 1.135 57 S CA -0.755 57.247 58.200 -0.329 0.000 1.020 57 S CB 1.264 64.291 63.200 -0.289 0.000 1.159 57 S HN 0.774 nan 8.310 nan 0.000 0.534 58 K N 0.343 120.528 120.400 -0.357 0.000 2.288 58 K HA -0.063 4.257 4.320 0.000 0.000 0.201 58 K C 0.948 177.163 176.600 -0.641 0.000 1.048 58 K CA 1.491 57.481 56.287 -0.496 0.000 0.956 58 K CB -0.397 31.912 32.500 -0.318 0.000 0.746 58 K HN 0.848 nan 8.250 nan 0.000 0.461 59 D N -2.059 118.114 120.400 -0.379 0.000 2.328 59 D HA -0.090 4.551 4.640 0.000 0.000 0.221 59 D C -0.035 176.212 176.300 -0.089 0.000 1.072 59 D CA -0.140 53.724 54.000 -0.226 0.000 0.850 59 D CB -0.032 40.733 40.800 -0.057 0.000 0.922 59 D HN 0.285 nan 8.370 nan 0.000 0.516 60 W N -0.419 120.808 121.300 -0.122 0.000 1.128 60 W HA -0.299 4.361 4.660 0.000 0.000 0.234 60 W C 0.449 176.660 176.519 -0.513 0.000 0.970 60 W CA 0.413 57.554 57.345 -0.340 0.000 0.378 60 W CB -2.234 26.998 29.460 -0.379 0.000 1.973 60 W HN 0.184 nan 8.180 nan 0.000 1.173 61 S N 0.781 116.419 115.700 -0.103 0.000 2.603 61 S HA 0.628 5.098 4.470 0.000 0.000 0.268 61 S C -0.293 174.188 174.600 -0.198 0.000 1.317 61 S CA -0.548 57.575 58.200 -0.128 0.000 1.012 61 S CB 0.903 64.117 63.200 0.023 0.000 0.926 61 S HN 0.065 nan 8.310 nan 0.000 0.539 62 F N 0.647 120.433 119.950 -0.274 0.000 2.377 62 F HA 0.569 5.096 4.527 0.000 0.000 0.328 62 F C -0.148 175.373 175.800 -0.465 0.000 1.094 62 F CA -0.600 57.164 58.000 -0.393 0.000 1.093 62 F CB 0.788 39.336 39.000 -0.753 0.000 1.214 62 F HN 0.510 nan 8.300 nan 0.000 0.518 63 Y N 2.054 122.312 120.300 -0.071 0.000 2.477 63 Y HA 0.704 5.254 4.550 0.000 0.000 0.347 63 Y C -0.562 175.470 175.900 0.220 0.000 0.981 63 Y CA -1.405 56.722 58.100 0.046 0.000 1.033 63 Y CB 2.172 40.653 38.460 0.035 0.000 1.245 63 Y HN 0.466 nan 8.280 nan 0.000 0.455 64 I N 3.121 123.917 120.570 0.377 0.000 2.842 64 I HA 0.507 4.677 4.170 0.000 0.000 0.297 64 I C -2.281 174.054 176.117 0.363 0.000 1.380 64 I CA -0.948 60.564 61.300 0.353 0.000 1.018 64 I CB 1.968 40.159 38.000 0.318 0.000 1.311 64 I HN 0.539 nan 8.210 nan 0.000 0.439 65 L N 6.989 128.407 121.223 0.324 0.000 2.325 65 L HA 0.870 5.210 4.340 0.000 0.000 0.281 65 L C -0.646 176.328 176.870 0.172 0.000 1.004 65 L CA -0.065 54.953 54.840 0.295 0.000 0.823 65 L CB 1.411 43.620 42.059 0.250 0.000 1.236 65 L HN 0.651 nan 8.230 nan 0.000 0.415 66 A N 3.808 126.682 122.820 0.089 0.000 2.301 66 A HA 0.758 5.078 4.320 0.000 0.000 0.312 66 A C -1.196 176.371 177.584 -0.029 0.000 1.182 66 A CA -0.160 51.867 52.037 -0.017 0.000 0.826 66 A CB 0.196 19.160 19.000 -0.061 0.000 1.134 66 A HN 1.021 nan 8.150 nan 0.000 0.501 67 H N -1.108 117.883 119.070 -0.131 0.000 3.086 67 H HA 0.758 5.314 4.556 0.000 0.000 0.353 67 H C -0.846 174.387 175.328 -0.158 0.000 1.134 67 H CA -0.036 55.897 56.048 -0.190 0.000 1.248 67 H CB 1.189 30.846 29.762 -0.175 0.000 1.878 67 H HN 0.594 nan 8.280 nan 0.000 0.527 68 T N 1.195 115.670 114.554 -0.131 0.000 2.887 68 T HA 0.362 4.712 4.350 0.000 0.000 0.292 68 T C -1.006 173.677 174.700 -0.029 0.000 1.087 68 T CA -0.889 61.147 62.100 -0.107 0.000 1.009 68 T CB 1.413 70.196 68.868 -0.141 0.000 1.203 68 T HN 0.738 nan 8.240 nan 0.000 0.518 69 E N 1.288 121.511 120.200 0.038 0.000 2.313 69 E HA 0.574 4.924 4.350 0.000 0.000 0.272 69 E C -1.003 175.721 176.600 0.207 0.000 1.038 69 E CA -0.534 55.938 56.400 0.120 0.000 0.863 69 E CB 1.078 30.828 29.700 0.084 0.000 1.060 69 E HN 0.480 nan 8.360 nan 0.000 0.402 70 F N -1.919 117.973 119.950 -0.096 0.000 2.708 70 F HA 0.307 4.835 4.527 0.001 0.000 0.309 70 F C -1.404 174.354 175.800 -0.071 0.000 1.120 70 F CA -1.186 56.751 58.000 -0.106 0.000 0.978 70 F CB 0.908 39.755 39.000 -0.256 0.000 1.283 70 F HN 0.099 nan 8.300 nan 0.000 0.439 71 T N 4.997 119.404 114.554 -0.245 0.000 2.929 71 T HA 0.438 4.788 4.350 0.000 0.000 0.331 71 T C -2.635 171.902 174.700 -0.271 0.000 1.120 71 T CA -1.055 60.869 62.100 -0.294 0.000 0.973 71 T CB 0.544 69.361 68.868 -0.084 0.000 1.036 71 T HN 0.459 nan 8.240 nan 0.000 0.502 72 P HA 0.272 nan 4.420 nan 0.000 0.269 72 P C -0.439 176.917 177.300 0.093 0.000 1.209 72 P CA -0.198 62.858 63.100 -0.074 0.000 0.776 72 P CB 0.599 32.286 31.700 -0.022 0.000 0.876 73 T N -2.111 112.576 114.554 0.221 0.000 2.896 73 T HA 0.234 4.584 4.350 0.000 0.000 0.297 73 T C 0.896 175.685 174.700 0.147 0.000 1.108 73 T CA -0.729 61.456 62.100 0.142 0.000 1.004 73 T CB 1.975 70.911 68.868 0.113 0.000 1.159 73 T HN 0.425 nan 8.240 nan 0.000 0.499 74 E N 0.597 120.848 120.200 0.086 0.000 2.085 74 E HA -0.212 4.139 4.350 0.000 0.000 0.194 74 E C 1.954 178.592 176.600 0.064 0.000 0.994 74 E CA 2.093 58.530 56.400 0.062 0.000 0.801 74 E CB -0.118 29.603 29.700 0.035 0.000 0.743 74 E HN 0.839 nan 8.360 nan 0.000 0.453 75 T N -1.550 113.041 114.554 0.062 0.000 2.937 75 T HA -0.046 4.304 4.350 0.000 0.000 0.260 75 T C 0.488 175.222 174.700 0.056 0.000 1.051 75 T CA 0.329 62.456 62.100 0.046 0.000 1.141 75 T CB -0.191 68.696 68.868 0.031 0.000 0.879 75 T HN -0.093 nan 8.240 nan 0.000 0.459 76 D N 2.999 123.450 120.400 0.084 0.000 2.389 76 D HA 0.374 5.014 4.640 0.000 0.000 0.247 76 D C 0.505 176.851 176.300 0.077 0.000 1.128 76 D CA 0.363 54.387 54.000 0.040 0.000 0.884 76 D CB 1.214 42.052 40.800 0.063 0.000 1.194 76 D HN 0.570 nan 8.370 nan 0.000 0.441 77 T N -0.708 113.815 114.554 -0.052 0.000 2.950 77 T HA 0.710 5.060 4.350 0.000 0.000 0.288 77 T C -0.835 173.751 174.700 -0.190 0.000 1.035 77 T CA -0.665 61.498 62.100 0.104 0.000 1.028 77 T CB 0.808 69.791 68.868 0.193 0.000 1.109 77 T HN 0.238 nan 8.240 nan 0.000 0.514 78 Y N -0.565 119.968 120.300 0.389 0.000 2.581 78 Y HA 0.786 5.336 4.550 0.000 0.000 0.345 78 Y C 0.212 176.162 175.900 0.084 0.000 1.036 78 Y CA -0.939 57.278 58.100 0.195 0.000 1.042 78 Y CB 2.331 40.848 38.460 0.095 0.000 1.289 78 Y HN 1.218 nan 8.280 nan 0.000 0.471 79 A N 0.013 122.831 122.820 -0.004 0.000 2.581 79 A HA 0.753 5.073 4.320 0.000 0.000 0.290 79 A C -2.001 175.468 177.584 -0.191 0.000 1.119 79 A CA -0.727 51.141 52.037 -0.282 0.000 0.670 79 A CB 1.331 19.757 19.000 -0.957 0.000 1.280 79 A HN 0.800 nan 8.150 nan 0.000 0.425 80 c N 0.737 119.219 118.600 -0.196 0.000 2.442 80 c HA 0.680 5.251 4.570 0.000 0.000 0.335 80 c C -0.333 173.679 174.090 -0.129 0.000 1.134 80 c CA -0.463 55.786 56.329 -0.135 0.000 1.344 80 c CB -0.039 42.415 42.510 -0.092 0.000 1.956 80 c HN 0.742 nan 8.230 nan 0.000 0.438 81 R N 3.903 124.333 120.500 -0.117 0.000 2.346 81 R HA 0.733 5.073 4.340 0.000 0.000 0.311 81 R C -1.075 175.178 176.300 -0.079 0.000 0.983 81 R CA -0.479 55.569 56.100 -0.086 0.000 0.880 81 R CB 1.800 32.055 30.300 -0.074 0.000 1.100 81 R HN 0.488 nan 8.270 nan 0.000 0.453 82 V N 3.515 123.384 119.914 -0.074 0.000 2.555 82 V HA 0.287 4.408 4.120 0.000 0.000 0.302 82 V C -0.280 175.775 176.094 -0.065 0.000 1.038 82 V CA -0.936 61.307 62.300 -0.095 0.000 0.887 82 V CB 2.024 33.762 31.823 -0.141 0.000 0.991 82 V HN 0.651 nan 8.190 nan 0.000 0.434 83 K N 4.684 125.047 120.400 -0.062 0.000 2.281 83 K HA 0.510 4.830 4.320 0.000 0.000 0.272 83 K C -0.717 175.896 176.600 0.022 0.000 1.048 83 K CA -0.425 55.846 56.287 -0.026 0.000 0.898 83 K CB 0.850 33.330 32.500 -0.033 0.000 1.128 83 K HN 0.750 nan 8.250 nan 0.000 0.460 84 H N 1.529 120.544 119.070 -0.092 0.000 2.961 84 H HA 0.086 4.643 4.556 0.000 0.000 0.371 84 H C -0.334 174.976 175.328 -0.031 0.000 1.190 84 H CA -0.497 55.504 56.048 -0.078 0.000 1.138 84 H CB 2.352 32.047 29.762 -0.113 0.000 1.816 84 H HN 0.581 nan 8.280 nan 0.000 0.551 85 D N 1.183 121.222 120.400 -0.601 0.000 2.312 85 D HA -0.106 4.534 4.640 0.000 0.000 0.211 85 D C 1.649 177.817 176.300 -0.220 0.000 0.964 85 D CA 1.146 54.928 54.000 -0.363 0.000 0.877 85 D CB 0.390 40.977 40.800 -0.356 0.000 0.924 85 D HN 0.554 nan 8.370 nan 0.000 0.515 86 S N -1.002 114.600 115.700 -0.164 0.000 2.461 86 S HA 0.022 4.492 4.470 0.000 0.000 0.228 86 S C 1.180 175.823 174.600 0.072 0.000 1.005 86 S CA 0.068 58.311 58.200 0.071 0.000 0.942 86 S CB 0.111 63.483 63.200 0.286 0.000 0.776 86 S HN 0.068 nan 8.310 nan 0.000 0.514 87 M N 0.367 120.003 119.600 0.061 0.000 2.494 87 M HA 0.617 5.098 4.480 0.000 0.000 0.300 87 M C 1.446 177.756 176.300 0.016 0.000 1.189 87 M CA -0.148 55.179 55.300 0.046 0.000 0.982 87 M CB 1.091 33.722 32.600 0.051 0.000 1.534 87 M HN 0.139 nan 8.290 nan 0.000 0.488 88 A N 0.331 123.161 122.820 0.016 0.000 1.861 88 A HA 0.113 4.433 4.320 0.000 0.000 0.212 88 A C 0.675 178.260 177.584 0.002 0.000 1.199 88 A CA 1.096 53.136 52.037 0.006 0.000 0.613 88 A CB 0.117 19.122 19.000 0.009 0.000 0.846 88 A HN 0.806 nan 8.150 nan 0.000 0.446 89 E N -0.900 119.304 120.200 0.008 0.000 2.393 89 E HA 0.412 4.762 4.350 0.000 0.000 0.273 89 E C -2.810 173.794 176.600 0.007 0.000 0.918 89 E CA -2.433 53.970 56.400 0.005 0.000 0.773 89 E CB 1.314 31.018 29.700 0.007 0.000 1.275 89 E HN -0.010 nan 8.360 nan 0.000 0.451 90 P HA -0.095 nan 4.420 nan 0.000 0.261 90 P C -0.879 176.422 177.300 0.001 0.000 1.165 90 P CA 0.669 63.766 63.100 -0.005 0.000 0.759 90 P CB 0.278 31.971 31.700 -0.012 0.000 0.772 91 K N 2.315 122.713 120.400 -0.004 0.000 2.211 91 K HA 0.385 4.705 4.320 0.000 0.000 0.275 91 K C -0.787 175.809 176.600 -0.007 0.000 1.024 91 K CA -0.340 55.949 56.287 0.003 0.000 0.887 91 K CB 0.560 33.062 32.500 0.003 0.000 1.084 91 K HN 0.325 nan 8.250 nan 0.000 0.463 92 T N 3.049 117.611 114.554 0.014 0.000 2.779 92 T HA 0.375 4.725 4.350 0.000 0.000 0.280 92 T C -1.034 173.691 174.700 0.042 0.000 0.987 92 T CA -0.688 61.412 62.100 -0.000 0.000 0.966 92 T CB 1.432 70.316 68.868 0.027 0.000 0.933 92 T HN 0.292 nan 8.240 nan 0.000 0.442 93 V N 3.958 123.873 119.914 0.002 0.000 2.443 93 V HA 0.382 4.502 4.120 0.000 0.000 0.293 93 V C -1.056 175.074 176.094 0.061 0.000 1.021 93 V CA -1.038 61.310 62.300 0.079 0.000 0.848 93 V CB 0.900 32.768 31.823 0.076 0.000 0.998 93 V HN 0.809 nan 8.190 nan 0.000 0.424 94 Y N 2.064 122.433 120.300 0.116 0.000 2.307 94 Y HA 0.317 4.867 4.550 0.000 0.000 0.324 94 Y C 0.127 176.177 175.900 0.250 0.000 1.238 94 Y CA -0.075 58.124 58.100 0.165 0.000 1.280 94 Y CB 0.955 39.491 38.460 0.126 0.000 1.248 94 Y HN 0.741 nan 8.280 nan 0.000 0.508 95 W N 5.100 126.553 121.300 0.255 0.000 2.605 95 W HA 0.070 4.730 4.660 0.000 0.000 0.327 95 W C -0.357 176.285 176.519 0.205 0.000 1.332 95 W CA -0.888 56.578 57.345 0.201 0.000 1.403 95 W CB -0.101 29.485 29.460 0.210 0.000 1.452 95 W HN 0.358 nan 8.180 nan 0.000 0.503 96 D N 6.500 126.929 120.400 0.048 0.000 2.411 96 D HA 0.046 4.686 4.640 0.000 0.000 0.225 96 D C 1.431 177.471 176.300 -0.435 0.000 1.156 96 D CA -0.069 53.846 54.000 -0.142 0.000 0.874 96 D CB 0.658 41.459 40.800 0.001 0.000 1.034 96 D HN 0.647 nan 8.370 nan 0.000 0.502 97 R N 2.438 122.479 120.500 -0.767 0.000 2.112 97 R HA 0.031 4.371 4.340 0.000 0.000 0.216 97 R C 0.947 177.047 176.300 -0.333 0.000 1.080 97 R CA 0.230 55.810 56.100 -0.867 0.000 0.996 97 R CB -0.013 29.492 30.300 -1.325 0.000 0.902 97 R HN 0.184 nan 8.270 nan 0.000 0.449 98 D N 1.216 121.472 120.400 -0.241 0.000 2.271 98 D HA -0.160 4.480 4.640 0.000 0.000 0.207 98 D C 1.040 177.297 176.300 -0.071 0.000 0.983 98 D CA 0.997 54.926 54.000 -0.119 0.000 0.878 98 D CB 0.017 40.762 40.800 -0.092 0.000 0.920 98 D HN 0.290 nan 8.370 nan 0.000 0.479 99 M N 0.000 119.558 119.600 -0.071 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 99 M CB 0.000 32.606 32.600 0.010 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411