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 1vc0_1_A DATA FIRST_RESID 4 DATA SEQUENCE PETRPNHTIY INNLNEKIKK DELKKSLHAI FSRFGQILDI LVSRSLKMRG DATA SEQUENCE QAFVIFKEVS SATNALRSMQ GFPFYDKPMR IQYAKTDSDI IAKMK 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 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.307 177.300 0.011 0.000 1.155 4 P CA 0.000 63.104 63.100 0.007 0.000 0.800 4 P CB 0.000 31.703 31.700 0.004 0.000 0.726 5 E N 0.291 120.503 120.200 0.019 0.000 2.901 5 E HA 0.514 4.864 4.350 0.000 0.000 0.284 5 E C 0.110 176.734 176.600 0.040 0.000 1.473 5 E CA 0.504 56.923 56.400 0.032 0.000 1.292 5 E CB -0.213 29.512 29.700 0.042 0.000 1.013 5 E HN 0.563 nan 8.360 nan 0.000 0.654 6 T N 0.230 114.830 114.554 0.077 0.000 2.916 6 T HA 0.642 4.992 4.350 0.000 0.000 0.292 6 T C -0.291 174.466 174.700 0.095 0.000 1.055 6 T CA -0.945 61.206 62.100 0.086 0.000 1.009 6 T CB 1.234 70.175 68.868 0.122 0.000 1.118 6 T HN 0.452 nan 8.240 nan 0.000 0.497 7 R N 1.100 121.599 120.500 -0.001 0.000 2.528 7 R HA 0.417 4.758 4.340 0.000 0.000 0.271 7 R C -2.651 173.399 176.300 -0.416 0.000 1.056 7 R CA -2.414 53.613 56.100 -0.121 0.000 1.117 7 R CB -0.455 29.784 30.300 -0.102 0.000 1.085 7 R HN 0.379 nan 8.270 nan 0.000 0.530 8 P HA -0.026 nan 4.420 nan 0.000 0.266 8 P C -0.276 176.538 177.300 -0.811 0.000 1.193 8 P CA 0.522 62.724 63.100 -1.497 0.000 0.770 8 P CB 0.480 31.747 31.700 -0.721 0.000 0.836 9 N N 0.677 118.979 118.700 -0.664 0.000 2.591 9 N HA 0.118 4.859 4.740 0.000 0.000 0.263 9 N C 0.425 176.001 175.510 0.109 0.000 1.308 9 N CA -0.420 52.584 53.050 -0.078 0.000 0.837 9 N CB 0.720 39.256 38.487 0.082 0.000 1.548 9 N HN 0.305 nan 8.380 nan 0.000 0.493 10 H N -0.167 118.961 119.070 0.097 0.000 2.456 10 H HA 0.090 4.646 4.556 0.000 0.000 0.296 10 H C 0.042 175.519 175.328 0.249 0.000 1.079 10 H CA 1.471 57.612 56.048 0.156 0.000 1.322 10 H CB 0.383 30.215 29.762 0.116 0.000 1.388 10 H HN 0.266 nan 8.280 nan 0.000 0.538 11 T N 1.610 116.374 114.554 0.351 0.000 2.823 11 T HA 0.452 4.802 4.350 0.000 0.000 0.279 11 T C 0.022 174.903 174.700 0.302 0.000 0.998 11 T CA -0.754 61.531 62.100 0.309 0.000 0.994 11 T CB 1.277 70.315 68.868 0.283 0.000 0.960 11 T HN 0.188 nan 8.240 nan 0.000 0.448 12 I N 0.773 121.467 120.570 0.207 0.000 2.460 12 I HA 0.664 4.834 4.170 0.000 0.000 0.298 12 I C -1.048 175.062 176.117 -0.012 0.000 0.989 12 I CA -1.298 60.052 61.300 0.083 0.000 1.173 12 I CB 1.308 39.282 38.000 -0.044 0.000 1.338 12 I HN 0.590 nan 8.210 nan 0.000 0.456 13 Y N 6.521 126.700 120.300 -0.203 0.000 2.342 13 Y HA 0.712 5.262 4.550 0.000 0.000 0.338 13 Y C -1.090 174.616 175.900 -0.323 0.000 0.965 13 Y CA -0.707 57.137 58.100 -0.426 0.000 1.159 13 Y CB 1.086 39.319 38.460 -0.378 0.000 1.157 13 Y HN 0.527 nan 8.280 nan 0.000 0.486 14 I N 7.696 127.794 120.570 -0.786 0.000 2.404 14 I HA 0.385 4.555 4.170 0.000 0.000 0.293 14 I C -0.735 174.960 176.117 -0.704 0.000 0.992 14 I CA -0.736 60.231 61.300 -0.554 0.000 1.149 14 I CB 1.515 39.318 38.000 -0.328 0.000 1.315 14 I HN 0.749 nan 8.210 nan 0.000 0.446 15 N N 4.542 122.986 118.700 -0.427 0.000 3.229 15 N HA 0.306 5.046 4.740 0.000 0.000 0.315 15 N C -0.204 175.254 175.510 -0.087 0.000 1.520 15 N CA -0.922 51.953 53.050 -0.291 0.000 0.769 15 N CB 1.034 39.371 38.487 -0.250 0.000 1.766 15 N HN 0.728 nan 8.380 nan 0.000 0.618 16 N N -1.399 117.283 118.700 -0.030 0.000 2.776 16 N HA -0.154 4.586 4.740 0.000 0.000 0.250 16 N C -1.205 174.337 175.510 0.053 0.000 1.112 16 N CA 0.062 53.124 53.050 0.019 0.000 0.733 16 N CB -0.930 37.575 38.487 0.031 0.000 1.097 16 N HN 0.492 nan 8.380 nan 0.000 0.558 17 L N 0.810 122.062 121.223 0.049 0.000 2.418 17 L HA 0.238 4.578 4.340 0.000 0.000 0.265 17 L C 1.161 178.069 176.870 0.062 0.000 1.143 17 L CA -0.605 54.303 54.840 0.114 0.000 0.809 17 L CB 0.565 42.697 42.059 0.120 0.000 1.124 17 L HN 0.169 nan 8.230 nan 0.000 0.456 18 N N 1.618 120.351 118.700 0.056 0.000 2.440 18 N HA -0.062 4.678 4.740 0.000 0.000 0.265 18 N C 0.516 175.976 175.510 -0.083 0.000 1.239 18 N CA 0.411 53.442 53.050 -0.032 0.000 0.909 18 N CB 0.844 39.277 38.487 -0.090 0.000 1.066 18 N HN 0.589 nan 8.380 nan 0.000 0.474 19 E N 2.863 123.030 120.200 -0.054 0.000 2.427 19 E HA -0.092 4.258 4.350 0.000 0.000 0.196 19 E C 1.410 177.965 176.600 -0.075 0.000 1.028 19 E CA 0.649 57.018 56.400 -0.052 0.000 0.864 19 E CB 0.138 29.824 29.700 -0.024 0.000 0.813 19 E HN 0.713 nan 8.360 nan 0.000 0.514 20 K N 0.711 121.051 120.400 -0.099 0.000 2.459 20 K HA 0.028 4.349 4.320 0.000 0.000 0.193 20 K C 0.639 177.148 176.600 -0.151 0.000 1.030 20 K CA 0.518 56.744 56.287 -0.101 0.000 1.026 20 K CB -0.218 32.232 32.500 -0.083 0.000 0.809 20 K HN -0.079 nan 8.250 nan 0.000 0.504 21 I N 2.449 122.876 120.570 -0.238 0.000 2.441 21 I HA 0.184 4.354 4.170 0.000 0.000 0.287 21 I C 0.412 176.431 176.117 -0.164 0.000 1.049 21 I CA -1.699 59.418 61.300 -0.305 0.000 1.381 21 I CB 1.251 38.860 38.000 -0.651 0.000 1.409 21 I HN 0.213 nan 8.210 nan 0.000 0.523 22 K N 5.152 125.486 120.400 -0.110 0.000 2.380 22 K HA 0.004 4.324 4.320 0.000 0.000 0.267 22 K C 1.239 177.820 176.600 -0.031 0.000 0.990 22 K CA -0.259 55.996 56.287 -0.053 0.000 0.946 22 K CB 0.874 33.355 32.500 -0.031 0.000 0.937 22 K HN 0.452 nan 8.250 nan 0.000 0.491 23 K N 1.872 122.267 120.400 -0.008 0.000 2.020 23 K HA -0.285 4.035 4.320 0.000 0.000 0.212 23 K C 1.519 178.137 176.600 0.030 0.000 1.050 23 K CA 2.462 58.757 56.287 0.014 0.000 0.929 23 K CB -0.132 32.377 32.500 0.015 0.000 0.714 23 K HN 0.631 nan 8.250 nan 0.000 0.443 24 D N 0.103 120.518 120.400 0.024 0.000 2.117 24 D HA -0.203 4.437 4.640 0.000 0.000 0.197 24 D C 1.931 178.264 176.300 0.056 0.000 0.987 24 D CA 1.568 55.588 54.000 0.034 0.000 0.829 24 D CB 0.051 40.865 40.800 0.023 0.000 0.961 24 D HN 0.360 nan 8.370 nan 0.000 0.460 25 E N -0.709 119.523 120.200 0.053 0.000 2.047 25 E HA -0.177 4.173 4.350 0.000 0.000 0.191 25 E C 2.174 178.866 176.600 0.153 0.000 0.987 25 E CA 0.597 57.051 56.400 0.090 0.000 0.799 25 E CB -0.202 29.537 29.700 0.065 0.000 0.752 25 E HN 0.299 nan 8.360 nan 0.000 0.449 26 L N 1.610 122.902 121.223 0.114 0.000 2.042 26 L HA -0.207 4.133 4.340 0.000 0.000 0.210 26 L C 2.104 179.127 176.870 0.255 0.000 1.076 26 L CA 1.944 56.902 54.840 0.197 0.000 0.749 26 L CB -0.280 41.838 42.059 0.099 0.000 0.893 26 L HN -0.002 nan 8.230 nan 0.000 0.432 27 K N -0.856 119.643 120.400 0.165 0.000 2.057 27 K HA -0.150 4.170 4.320 0.000 0.000 0.207 27 K C 2.089 178.801 176.600 0.188 0.000 1.049 27 K CA 1.319 57.697 56.287 0.152 0.000 0.931 27 K CB -0.090 32.462 32.500 0.086 0.000 0.714 27 K HN 0.243 nan 8.250 nan 0.000 0.440 28 K N 0.478 120.981 120.400 0.171 0.000 2.002 28 K HA -0.056 4.264 4.320 0.000 0.000 0.209 28 K C 2.312 179.065 176.600 0.255 0.000 1.048 28 K CA 1.353 57.744 56.287 0.175 0.000 0.930 28 K CB -0.423 32.154 32.500 0.129 0.000 0.714 28 K HN -0.007 nan 8.250 nan 0.000 0.438 29 S N 1.879 117.764 115.700 0.307 0.000 2.370 29 S HA -0.092 4.378 4.470 0.000 0.000 0.226 29 S C 2.145 177.028 174.600 0.473 0.000 1.033 29 S CA 1.031 59.468 58.200 0.395 0.000 1.011 29 S CB -0.312 63.181 63.200 0.488 0.000 0.852 29 S HN 0.187 nan 8.310 nan 0.000 0.457 30 L N 0.233 121.747 121.223 0.484 0.000 2.046 30 L HA -0.170 4.170 4.340 0.000 0.000 0.208 30 L C 2.477 179.547 176.870 0.333 0.000 1.077 30 L CA 1.614 56.674 54.840 0.367 0.000 0.747 30 L CB -0.513 41.727 42.059 0.303 0.000 0.896 30 L HN 0.373 nan 8.230 nan 0.000 0.432 31 H N -0.268 118.919 119.070 0.196 0.000 2.389 31 H HA -0.099 4.457 4.556 0.000 0.000 0.299 31 H C 2.131 177.532 175.328 0.122 0.000 1.081 31 H CA 1.298 57.434 56.048 0.146 0.000 1.345 31 H CB 0.137 29.957 29.762 0.096 0.000 1.393 31 H HN 0.296 nan 8.280 nan 0.000 0.520 32 A N 0.836 123.758 122.820 0.169 0.000 1.940 32 A HA -0.126 4.194 4.320 0.000 0.000 0.219 32 A C 2.352 179.911 177.584 -0.042 0.000 1.176 32 A CA 1.800 53.883 52.037 0.075 0.000 0.631 32 A CB -0.811 18.263 19.000 0.122 0.000 0.814 32 A HN 0.699 nan 8.150 nan 0.000 0.446 33 I N -6.726 113.797 120.570 -0.079 0.000 3.462 33 I HA 0.255 4.425 4.170 0.000 0.000 0.290 33 I C 1.581 177.461 176.117 -0.395 0.000 1.236 33 I CA 0.626 61.746 61.300 -0.300 0.000 1.418 33 I CB -0.030 37.681 38.000 -0.482 0.000 1.102 33 I HN 0.053 nan 8.210 nan 0.000 0.441 34 F N 2.009 121.930 119.950 -0.047 0.000 2.731 34 F HA 0.133 4.660 4.527 0.000 0.000 0.298 34 F C 2.685 178.550 175.800 0.110 0.000 1.106 34 F CA 0.640 58.733 58.000 0.155 0.000 1.329 34 F CB 0.090 39.190 39.000 0.166 0.000 1.100 34 F HN 0.124 nan 8.300 nan 0.000 0.592 35 S N 0.893 116.558 115.700 -0.058 0.000 2.447 35 S HA -0.226 4.244 4.470 0.000 0.000 0.233 35 S C 1.964 176.525 174.600 -0.065 0.000 1.006 35 S CA 0.955 59.057 58.200 -0.163 0.000 0.957 35 S CB -0.643 62.260 63.200 -0.495 0.000 0.773 35 S HN 0.559 nan 8.310 nan 0.000 0.507 36 R N -0.109 120.269 120.500 -0.203 0.000 2.235 36 R HA 0.189 4.529 4.340 0.000 0.000 0.213 36 R C 1.105 177.195 176.300 -0.351 0.000 1.059 36 R CA 0.938 56.846 56.100 -0.321 0.000 0.997 36 R CB -0.899 29.103 30.300 -0.496 0.000 0.884 36 R HN 0.422 nan 8.270 nan 0.000 0.462 37 F N 0.803 120.788 119.950 0.059 0.000 2.710 37 F HA 0.353 4.880 4.527 0.000 0.000 0.298 37 F C 1.243 177.043 175.800 -0.001 0.000 1.137 37 F CA 0.809 58.804 58.000 -0.009 0.000 1.444 37 F CB 0.351 39.304 39.000 -0.079 0.000 1.111 37 F HN 0.362 nan 8.300 nan 0.000 0.580 38 G N -0.476 108.476 108.800 0.253 0.000 2.361 38 G HA2 0.035 3.995 3.960 0.000 0.000 0.305 38 G HA3 0.035 3.995 3.960 0.000 0.000 0.305 38 G C -1.464 173.626 174.900 0.316 0.000 1.367 38 G CA -1.179 44.065 45.100 0.239 0.000 0.951 38 G HN -0.019 nan 8.290 nan 0.000 0.615 39 Q N -0.574 119.370 119.800 0.239 0.000 2.315 39 Q HA 0.381 4.722 4.340 0.000 0.000 0.289 39 Q C -0.177 175.965 176.000 0.236 0.000 1.044 39 Q CA 0.300 56.225 55.803 0.203 0.000 0.920 39 Q CB 0.278 29.107 28.738 0.152 0.000 1.214 39 Q HN 0.421 nan 8.270 nan 0.000 0.392 40 I N 5.695 126.356 120.570 0.152 0.000 2.362 40 I HA 0.044 4.214 4.170 0.000 0.000 0.289 40 I C 0.701 176.845 176.117 0.044 0.000 0.994 40 I CA -0.413 60.896 61.300 0.015 0.000 1.158 40 I CB 1.345 39.326 38.000 -0.032 0.000 1.315 40 I HN 0.769 nan 8.210 nan 0.000 0.451 41 L N 3.926 125.157 121.223 0.013 0.000 2.131 41 L HA 0.104 4.444 4.340 0.000 0.000 0.206 41 L C 0.292 177.161 176.870 -0.003 0.000 1.087 41 L CA 1.118 55.970 54.840 0.020 0.000 0.767 41 L CB -0.110 41.964 42.059 0.025 0.000 0.917 41 L HN 0.657 nan 8.230 nan 0.000 0.441 42 D N -1.987 118.397 120.400 -0.026 0.000 2.742 42 D HA 0.390 5.030 4.640 0.000 0.000 0.262 42 D C -1.528 174.754 176.300 -0.030 0.000 1.240 42 D CA -0.438 53.549 54.000 -0.022 0.000 0.752 42 D CB 1.595 42.386 40.800 -0.015 0.000 1.290 42 D HN -0.173 nan 8.370 nan 0.000 0.420 43 I N 1.802 122.370 120.570 -0.004 0.000 2.499 43 I HA 0.362 4.532 4.170 0.000 0.000 0.288 43 I C -1.041 175.103 176.117 0.046 0.000 1.048 43 I CA -0.866 60.443 61.300 0.015 0.000 1.062 43 I CB 1.688 39.706 38.000 0.031 0.000 1.238 43 I HN 0.174 nan 8.210 nan 0.000 0.426 44 L N 7.380 128.659 121.223 0.093 0.000 2.313 44 L HA 0.640 4.980 4.340 0.000 0.000 0.283 44 L C -0.300 176.664 176.870 0.157 0.000 1.013 44 L CA -0.664 54.234 54.840 0.097 0.000 0.816 44 L CB 1.788 43.876 42.059 0.049 0.000 1.236 44 L HN 0.235 nan 8.230 nan 0.000 0.419 45 V N 1.718 121.695 119.914 0.105 0.000 2.841 45 V HA 0.770 4.890 4.120 0.000 0.000 0.310 45 V C -0.672 175.468 176.094 0.076 0.000 1.090 45 V CA -0.534 61.828 62.300 0.104 0.000 0.930 45 V CB 2.382 34.252 31.823 0.077 0.000 1.014 45 V HN 0.747 nan 8.190 nan 0.000 0.425 46 S N 3.646 119.394 115.700 0.081 0.000 2.547 46 S HA 0.532 5.002 4.470 0.000 0.000 0.281 46 S C 0.148 174.777 174.600 0.048 0.000 1.118 46 S CA -0.747 57.488 58.200 0.058 0.000 0.947 46 S CB 1.814 65.052 63.200 0.063 0.000 1.053 46 S HN 0.681 nan 8.310 nan 0.000 0.482 47 R N 1.859 122.377 120.500 0.030 0.000 2.359 47 R HA 0.136 4.476 4.340 0.000 0.000 0.231 47 R C 0.781 177.094 176.300 0.022 0.000 0.913 47 R CA 0.114 56.227 56.100 0.021 0.000 1.075 47 R CB 0.015 30.320 30.300 0.007 0.000 1.087 47 R HN 0.791 nan 8.270 nan 0.000 0.515 48 S N 0.502 116.219 115.700 0.029 0.000 2.569 48 S HA -0.057 4.413 4.470 0.000 0.000 0.274 48 S C 1.471 176.089 174.600 0.030 0.000 1.353 48 S CA -0.569 57.648 58.200 0.027 0.000 1.023 48 S CB 0.873 64.091 63.200 0.030 0.000 0.876 48 S HN 0.193 nan 8.310 nan 0.000 0.540 49 L N 1.239 122.477 121.223 0.025 0.000 2.034 49 L HA -0.178 4.163 4.340 0.000 0.000 0.217 49 L C 2.443 179.335 176.870 0.037 0.000 1.077 49 L CA 2.404 57.260 54.840 0.026 0.000 0.769 49 L CB -0.892 41.180 42.059 0.022 0.000 0.890 49 L HN 0.963 nan 8.230 nan 0.000 0.435 50 K N -1.812 118.615 120.400 0.044 0.000 2.167 50 K HA -0.062 4.258 4.320 0.000 0.000 0.203 50 K C 1.562 178.213 176.600 0.085 0.000 1.052 50 K CA 1.066 57.388 56.287 0.059 0.000 0.956 50 K CB 0.063 32.597 32.500 0.055 0.000 0.735 50 K HN 0.312 nan 8.250 nan 0.000 0.451 51 M N 1.801 121.453 119.600 0.086 0.000 2.371 51 M HA 0.068 4.548 4.480 0.000 0.000 0.246 51 M C 0.055 176.409 176.300 0.089 0.000 1.103 51 M CA 0.105 55.477 55.300 0.119 0.000 1.010 51 M CB 0.132 32.812 32.600 0.134 0.000 1.457 51 M HN 0.076 nan 8.290 nan 0.000 0.486 52 R N 0.058 120.592 120.500 0.057 0.000 2.694 52 R HA 0.399 4.739 4.340 0.000 0.000 0.268 52 R C 0.910 177.225 176.300 0.025 0.000 1.061 52 R CA 0.879 56.999 56.100 0.034 0.000 1.133 52 R CB -0.092 30.221 30.300 0.021 0.000 1.020 52 R HN 0.301 nan 8.270 nan 0.000 0.475 53 G N 0.632 109.437 108.800 0.007 0.000 2.159 53 G HA2 -0.301 3.659 3.960 0.000 0.000 0.256 53 G HA3 -0.301 3.659 3.960 0.000 0.000 0.256 53 G C -0.334 174.535 174.900 -0.051 0.000 0.977 53 G CA 0.597 45.693 45.100 -0.006 0.000 0.652 53 G HN 0.675 nan 8.290 nan 0.000 0.531 54 Q N -0.892 118.867 119.800 -0.068 0.000 2.484 54 Q HA 0.856 5.196 4.340 0.000 0.000 0.285 54 Q C -0.255 175.644 176.000 -0.169 0.000 1.097 54 Q CA -0.247 55.420 55.803 -0.227 0.000 0.802 54 Q CB 2.434 31.037 28.738 -0.224 0.000 1.444 54 Q HN 1.224 nan 8.270 nan 0.000 0.429 55 A N 0.695 123.303 122.820 -0.354 0.000 2.604 55 A HA 0.774 5.094 4.320 0.000 0.000 0.295 55 A C -2.005 175.360 177.584 -0.366 0.000 1.067 55 A CA -0.589 51.355 52.037 -0.156 0.000 0.683 55 A CB 1.066 20.022 19.000 -0.073 0.000 1.281 55 A HN 0.514 nan 8.150 nan 0.000 0.407 56 F N 1.040 120.950 119.950 -0.068 0.000 2.445 56 F HA 0.512 5.040 4.527 0.000 0.000 0.348 56 F C -0.022 175.714 175.800 -0.108 0.000 1.125 56 F CA -0.637 57.338 58.000 -0.041 0.000 0.983 56 F CB 2.193 41.210 39.000 0.028 0.000 1.198 56 F HN 0.272 nan 8.300 nan 0.000 0.436 57 V N 5.458 125.321 119.914 -0.085 0.000 2.350 57 V HA 0.349 4.469 4.120 0.000 0.000 0.276 57 V C 0.188 176.142 176.094 -0.233 0.000 1.028 57 V CA -0.601 61.539 62.300 -0.267 0.000 0.860 57 V CB 1.222 32.696 31.823 -0.581 0.000 0.990 57 V HN 0.506 nan 8.190 nan 0.000 0.453 58 I N 5.920 126.374 120.570 -0.194 0.000 2.307 58 I HA 0.369 4.539 4.170 0.000 0.000 0.287 58 I C -0.341 175.704 176.117 -0.120 0.000 1.054 58 I CA -0.068 61.195 61.300 -0.062 0.000 1.218 58 I CB 0.318 38.326 38.000 0.014 0.000 1.398 58 I HN 0.373 nan 8.210 nan 0.000 0.475 59 F N 4.991 125.012 119.950 0.117 0.000 2.382 59 F HA 0.236 4.763 4.527 0.000 0.000 0.331 59 F C 1.620 177.538 175.800 0.197 0.000 1.121 59 F CA -0.270 57.808 58.000 0.130 0.000 1.183 59 F CB 0.890 39.949 39.000 0.098 0.000 1.207 59 F HN 0.411 nan 8.300 nan 0.000 0.555 60 K N 0.442 121.065 120.400 0.371 0.000 2.103 60 K HA -0.012 4.309 4.320 0.000 0.000 0.204 60 K C -0.322 176.508 176.600 0.383 0.000 1.052 60 K CA 1.175 57.648 56.287 0.309 0.000 0.945 60 K CB 0.163 32.784 32.500 0.202 0.000 0.722 60 K HN 0.653 nan 8.250 nan 0.000 0.443 61 E N 0.217 120.562 120.200 0.242 0.000 2.210 61 E HA 0.087 4.437 4.350 0.000 0.000 0.266 61 E C 0.672 177.197 176.600 -0.125 0.000 0.883 61 E CA -0.465 55.960 56.400 0.041 0.000 0.761 61 E CB 2.298 32.024 29.700 0.043 0.000 1.156 61 E HN -0.168 nan 8.360 nan 0.000 0.412 62 V N 1.905 121.594 119.914 -0.376 0.000 2.453 62 V HA -0.308 3.812 4.120 0.000 0.000 0.252 62 V C 2.199 178.197 176.094 -0.159 0.000 1.068 62 V CA 2.486 64.601 62.300 -0.308 0.000 1.070 62 V CB -0.860 30.757 31.823 -0.344 0.000 0.664 62 V HN 0.751 nan 8.190 nan 0.000 0.461 63 S N -0.284 115.340 115.700 -0.127 0.000 2.399 63 S HA -0.192 4.279 4.470 0.000 0.000 0.231 63 S C 2.047 176.557 174.600 -0.151 0.000 1.022 63 S CA 1.515 59.656 58.200 -0.098 0.000 0.983 63 S CB -0.504 62.661 63.200 -0.059 0.000 0.803 63 S HN 0.544 nan 8.310 nan 0.000 0.480 64 S N 2.697 118.272 115.700 -0.208 0.000 2.343 64 S HA 0.029 4.500 4.470 0.000 0.000 0.219 64 S C 2.445 176.564 174.600 -0.802 0.000 1.033 64 S CA 1.109 59.058 58.200 -0.418 0.000 1.014 64 S CB -1.020 61.943 63.200 -0.395 0.000 0.915 64 S HN 0.766 nan 8.310 nan 0.000 0.435 65 A N 1.474 123.862 122.820 -0.720 0.000 1.873 65 A HA -0.194 4.126 4.320 0.000 0.000 0.218 65 A C 2.358 179.763 177.584 -0.298 0.000 1.193 65 A CA 2.385 54.137 52.037 -0.476 0.000 0.629 65 A CB -1.633 17.407 19.000 0.068 0.000 0.826 65 A HN 0.493 nan 8.150 nan 0.000 0.447 66 T N 0.132 114.620 114.554 -0.110 0.000 2.665 66 T HA -0.185 4.165 4.350 0.000 0.000 0.268 66 T C 1.874 176.447 174.700 -0.211 0.000 1.035 66 T CA 1.827 63.894 62.100 -0.054 0.000 1.151 66 T CB -0.529 68.361 68.868 0.036 0.000 0.862 66 T HN 0.601 nan 8.240 nan 0.000 0.438 67 N N 1.092 119.637 118.700 -0.257 0.000 2.025 67 N HA -0.044 4.696 4.740 0.000 0.000 0.194 67 N C 2.106 177.222 175.510 -0.657 0.000 1.044 67 N CA 1.520 54.399 53.050 -0.286 0.000 0.851 67 N CB -0.629 37.803 38.487 -0.092 0.000 1.036 67 N HN 0.385 nan 8.380 nan 0.000 0.422 68 A N 0.826 122.999 122.820 -1.079 0.000 1.903 68 A HA -0.205 4.115 4.320 0.000 0.000 0.219 68 A C 2.276 179.523 177.584 -0.561 0.000 1.191 68 A CA 1.504 52.755 52.037 -1.311 0.000 0.638 68 A CB -1.080 17.533 19.000 -0.645 0.000 0.823 68 A HN 0.384 nan 8.150 nan 0.000 0.451 69 L N -0.985 119.988 121.223 -0.418 0.000 1.970 69 L HA -0.237 4.103 4.340 0.000 0.000 0.212 69 L C 2.887 179.610 176.870 -0.244 0.000 1.071 69 L CA 2.002 56.651 54.840 -0.319 0.000 0.751 69 L CB -0.293 41.495 42.059 -0.453 0.000 0.889 69 L HN 0.379 nan 8.230 nan 0.000 0.432 70 R N -1.052 119.308 120.500 -0.232 0.000 2.081 70 R HA -0.116 4.224 4.340 0.000 0.000 0.235 70 R C 2.303 178.530 176.300 -0.120 0.000 1.131 70 R CA 1.641 57.654 56.100 -0.145 0.000 0.960 70 R CB -0.406 29.831 30.300 -0.106 0.000 0.856 70 R HN 0.343 nan 8.270 nan 0.000 0.436 71 S N 0.252 115.848 115.700 -0.174 0.000 2.387 71 S HA 0.017 4.487 4.470 0.000 0.000 0.226 71 S C 1.508 176.064 174.600 -0.072 0.000 1.026 71 S CA 0.964 59.113 58.200 -0.085 0.000 0.972 71 S CB 0.167 63.382 63.200 0.024 0.000 0.814 71 S HN 0.208 nan 8.310 nan 0.000 0.477 72 M N 0.925 120.442 119.600 -0.139 0.000 2.404 72 M HA 0.307 4.787 4.480 0.000 0.000 0.271 72 M C 0.239 176.555 176.300 0.026 0.000 1.128 72 M CA -0.034 55.209 55.300 -0.094 0.000 0.982 72 M CB -0.877 31.585 32.600 -0.230 0.000 1.445 72 M HN 0.143 nan 8.290 nan 0.000 0.495 73 Q N 1.482 121.282 119.800 -0.000 0.000 2.300 73 Q HA 0.352 4.692 4.340 0.000 0.000 0.280 73 Q C 1.169 177.208 176.000 0.065 0.000 1.033 73 Q CA 1.741 57.554 55.803 0.017 0.000 0.903 73 Q CB 0.255 28.981 28.738 -0.020 0.000 1.195 73 Q HN 0.691 nan 8.270 nan 0.000 0.386 74 G N 3.561 112.408 108.800 0.078 0.000 2.155 74 G HA2 -0.328 3.632 3.960 0.000 0.000 0.257 74 G HA3 -0.328 3.632 3.960 0.000 0.000 0.257 74 G C -0.217 174.761 174.900 0.130 0.000 0.983 74 G CA 0.112 45.263 45.100 0.084 0.000 0.676 74 G HN 0.638 nan 8.290 nan 0.000 0.528 75 F N 2.259 122.212 119.950 0.005 0.000 2.541 75 F HA 0.515 5.043 4.527 0.000 0.000 0.378 75 F C -1.713 174.125 175.800 0.063 0.000 1.068 75 F CA -2.251 55.754 58.000 0.008 0.000 1.199 75 F CB 0.884 39.855 39.000 -0.048 0.000 1.091 75 F HN -0.071 nan 8.300 nan 0.000 0.555 76 P HA 0.029 nan 4.420 nan 0.000 0.265 76 P C -1.315 175.816 177.300 -0.282 0.000 1.222 76 P CA 0.504 63.408 63.100 -0.326 0.000 0.767 76 P CB 0.051 31.536 31.700 -0.359 0.000 0.801 77 F N 5.119 124.990 119.950 -0.131 0.000 2.562 77 F HA 0.330 4.857 4.527 0.000 0.000 0.319 77 F C -0.462 175.400 175.800 0.103 0.000 1.154 77 F CA -0.890 57.109 58.000 -0.002 0.000 0.931 77 F CB 0.709 39.835 39.000 0.209 0.000 1.198 77 F HN 0.280 nan 8.300 nan 0.000 0.444 78 Y N 5.320 125.429 120.300 -0.318 0.000 3.305 78 Y HA -0.286 4.264 4.550 0.000 0.000 0.212 78 Y C 0.810 176.638 175.900 -0.119 0.000 1.248 78 Y CA 1.223 59.159 58.100 -0.273 0.000 1.359 78 Y CB -1.568 36.679 38.460 -0.354 0.000 1.407 78 Y HN 0.762 nan 8.280 nan 0.000 0.572 79 D N -2.002 118.402 120.400 0.007 0.000 3.090 79 D HA -0.209 4.431 4.640 0.000 0.000 0.215 79 D C 0.009 176.323 176.300 0.023 0.000 1.140 79 D CA 1.480 55.482 54.000 0.003 0.000 0.937 79 D CB -0.754 40.053 40.800 0.011 0.000 1.108 79 D HN 0.595 nan 8.370 nan 0.000 0.420 80 K N -0.233 120.203 120.400 0.060 0.000 2.501 80 K HA 0.440 4.760 4.320 0.000 0.000 0.252 80 K C -2.953 173.701 176.600 0.091 0.000 0.934 80 K CA -1.693 54.636 56.287 0.071 0.000 0.797 80 K CB 2.858 35.412 32.500 0.090 0.000 1.270 80 K HN -0.271 nan 8.250 nan 0.000 0.431 81 P HA 0.065 nan 4.420 nan 0.000 0.270 81 P C -0.597 176.760 177.300 0.096 0.000 1.242 81 P CA -0.081 63.057 63.100 0.063 0.000 0.768 81 P CB 0.456 32.177 31.700 0.035 0.000 0.820 82 M N 4.398 124.082 119.600 0.140 0.000 2.238 82 M HA 0.091 4.571 4.480 0.000 0.000 0.350 82 M C 0.383 176.727 176.300 0.074 0.000 1.321 82 M CA 0.143 55.522 55.300 0.133 0.000 1.097 82 M CB 0.252 32.960 32.600 0.179 0.000 1.713 82 M HN 0.182 nan 8.290 nan 0.000 0.455 83 R N 5.878 126.396 120.500 0.030 0.000 2.338 83 R HA 0.666 5.006 4.340 0.000 0.000 0.317 83 R C -1.757 174.525 176.300 -0.031 0.000 0.968 83 R CA -0.459 55.646 56.100 0.008 0.000 0.849 83 R CB 0.863 31.171 30.300 0.013 0.000 1.128 83 R HN 0.794 nan 8.270 nan 0.000 0.448 84 I N 3.330 123.879 120.570 -0.035 0.000 2.569 84 I HA 0.418 4.588 4.170 0.000 0.000 0.296 84 I C -0.317 175.749 176.117 -0.086 0.000 1.028 84 I CA -0.889 60.362 61.300 -0.080 0.000 1.082 84 I CB 2.247 40.188 38.000 -0.098 0.000 1.264 84 I HN 0.627 nan 8.210 nan 0.000 0.429 85 Q N 2.795 122.555 119.800 -0.067 0.000 2.626 85 Q HA 0.486 4.826 4.340 0.000 0.000 0.300 85 Q C -1.738 174.216 176.000 -0.076 0.000 0.988 85 Q CA -0.957 54.804 55.803 -0.069 0.000 0.761 85 Q CB 2.706 31.488 28.738 0.073 0.000 1.494 85 Q HN 0.365 nan 8.270 nan 0.000 0.439 86 Y N 0.411 120.733 120.300 0.036 0.000 2.301 86 Y HA 0.473 5.023 4.550 0.000 0.000 0.328 86 Y C 0.403 176.337 175.900 0.056 0.000 1.242 86 Y CA -0.397 57.729 58.100 0.043 0.000 1.323 86 Y CB 0.897 39.371 38.460 0.023 0.000 1.266 86 Y HN 0.640 nan 8.280 nan 0.000 0.527 87 A N 3.041 126.030 122.820 0.283 0.000 2.425 87 A HA 0.194 4.514 4.320 0.000 0.000 0.249 87 A C 1.169 178.838 177.584 0.142 0.000 1.084 87 A CA -0.503 51.667 52.037 0.222 0.000 0.781 87 A CB 0.326 19.535 19.000 0.348 0.000 1.019 87 A HN 0.986 nan 8.150 nan 0.000 0.490 88 K N 0.149 120.590 120.400 0.069 0.000 2.009 88 K HA -0.102 4.218 4.320 0.000 0.000 0.210 88 K C 1.047 177.675 176.600 0.046 0.000 1.049 88 K CA 1.977 58.285 56.287 0.035 0.000 0.929 88 K CB -0.304 32.195 32.500 -0.001 0.000 0.714 88 K HN 0.919 nan 8.250 nan 0.000 0.440 89 T N -1.119 113.472 114.554 0.062 0.000 2.940 89 T HA 0.259 4.609 4.350 0.000 0.000 0.288 89 T C -0.632 174.105 174.700 0.061 0.000 1.045 89 T CA -1.175 60.951 62.100 0.044 0.000 1.018 89 T CB 1.799 70.678 68.868 0.019 0.000 1.151 89 T HN -0.184 nan 8.240 nan 0.000 0.529 90 D N 1.574 121.997 120.400 0.039 0.000 2.382 90 D HA 0.395 5.035 4.640 0.000 0.000 0.245 90 D C 0.106 176.412 176.300 0.010 0.000 1.120 90 D CA 0.249 54.271 54.000 0.038 0.000 0.890 90 D CB 0.848 41.655 40.800 0.012 0.000 1.201 90 D HN 0.544 nan 8.370 nan 0.000 0.433 91 S N 1.331 117.039 115.700 0.013 0.000 2.592 91 S HA 0.032 4.503 4.470 0.000 0.000 0.271 91 S C 0.862 175.435 174.600 -0.045 0.000 1.326 91 S CA -0.795 57.387 58.200 -0.030 0.000 1.024 91 S CB 0.931 64.124 63.200 -0.012 0.000 0.921 91 S HN 0.360 nan 8.310 nan 0.000 0.527 92 D N 1.919 122.284 120.400 -0.059 0.000 2.116 92 D HA -0.151 4.489 4.640 0.000 0.000 0.193 92 D C 2.104 178.374 176.300 -0.050 0.000 0.998 92 D CA 1.058 55.026 54.000 -0.052 0.000 0.836 92 D CB -0.308 40.460 40.800 -0.052 0.000 0.951 92 D HN 0.545 nan 8.370 nan 0.000 0.449 93 I N -0.044 120.497 120.570 -0.048 0.000 2.236 93 I HA -0.245 3.925 4.170 0.000 0.000 0.249 93 I C 2.118 178.198 176.117 -0.062 0.000 1.102 93 I CA 1.213 62.487 61.300 -0.044 0.000 1.365 93 I CB -1.241 36.739 38.000 -0.033 0.000 1.051 93 I HN 0.013 nan 8.210 nan 0.000 0.420 94 I N 1.522 122.041 120.570 -0.084 0.000 2.480 94 I HA -0.019 4.151 4.170 0.000 0.000 0.251 94 I C 2.916 178.958 176.117 -0.124 0.000 1.124 94 I CA 1.194 62.401 61.300 -0.156 0.000 1.444 94 I CB -1.348 36.516 38.000 -0.225 0.000 1.098 94 I HN 0.184 nan 8.210 nan 0.000 0.428 95 A N 1.100 123.872 122.820 -0.080 0.000 1.877 95 A HA -0.199 4.121 4.320 0.000 0.000 0.216 95 A C 2.120 179.674 177.584 -0.049 0.000 1.186 95 A CA 1.310 53.313 52.037 -0.057 0.000 0.620 95 A CB -0.589 18.386 19.000 -0.042 0.000 0.822 95 A HN 0.337 nan 8.150 nan 0.000 0.443 96 K N -1.189 119.183 120.400 -0.046 0.000 2.589 96 K HA -0.060 4.260 4.320 0.000 0.000 0.195 96 K C 1.034 177.613 176.600 -0.035 0.000 1.040 96 K CA 0.924 57.190 56.287 -0.036 0.000 0.950 96 K CB -0.258 32.223 32.500 -0.032 0.000 0.781 96 K HN 0.608 nan 8.250 nan 0.000 0.486 97 M N -0.531 119.041 119.600 -0.047 0.000 3.130 97 M HA 0.111 4.591 4.480 0.000 0.000 0.164 97 M C 0.907 177.183 176.300 -0.041 0.000 1.938 97 M CA -0.016 55.259 55.300 -0.042 0.000 1.581 97 M CB -0.044 32.524 32.600 -0.053 0.000 1.028 97 M HN -0.156 nan 8.290 nan 0.000 0.599 98 K N 0.000 120.363 120.400 -0.062 0.000 2.780 98 K HA 0.000 4.320 4.320 0.000 0.000 0.191 98 K CA 0.000 56.261 56.287 -0.043 0.000 0.838 98 K CB 0.000 32.478 32.500 -0.037 0.000 1.064 98 K HN 0.000 nan 8.250 nan 0.000 0.543