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 3fqx_1_B DATA FIRST_RESID 1 DATA SEQUENCE QRTPKIQVYS RHPAENGKSN FLNcYVSGFH PSDIEVDLLK NGERIEKVEH DATA SEQUENCE SDLSFSKDWS FYLLYYTEFT PTEKDEYAcR VNHVTLSQPK IVKWDRDM 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.104 176.000 0.173 0.000 1.003 1 Q CA 0.000 55.902 55.803 0.165 0.000 1.022 1 Q CB 0.000 28.825 28.738 0.146 0.000 1.108 2 R N 0.333 120.984 120.500 0.251 0.000 2.513 2 R HA 0.587 4.905 4.340 -0.036 0.000 0.301 2 R C -1.201 175.218 176.300 0.197 0.000 0.968 2 R CA -0.343 55.876 56.100 0.199 0.000 0.872 2 R CB 2.155 32.566 30.300 0.184 0.000 1.177 2 R HN -0.025 nan 8.270 nan 0.000 0.444 3 T N 3.434 118.064 114.554 0.125 0.000 2.910 3 T HA 0.342 4.670 4.350 -0.036 0.000 0.293 3 T C -2.303 172.410 174.700 0.021 0.000 1.015 3 T CA -1.933 60.200 62.100 0.056 0.000 1.094 3 T CB 0.828 69.736 68.868 0.067 0.000 0.968 3 T HN 0.242 nan 8.240 nan 0.000 0.521 4 P HA 0.255 nan 4.420 nan 0.000 0.271 4 P C -0.746 176.565 177.300 0.019 0.000 1.216 4 P CA -0.254 62.831 63.100 -0.025 0.000 0.771 4 P CB 0.340 31.873 31.700 -0.279 0.000 0.864 5 K N 2.788 123.232 120.400 0.072 0.000 2.185 5 K HA 0.514 4.812 4.320 -0.036 0.000 0.271 5 K C -0.021 176.609 176.600 0.051 0.000 1.013 5 K CA -0.367 55.956 56.287 0.059 0.000 0.943 5 K CB 0.600 33.144 32.500 0.073 0.000 0.998 5 K HN 0.417 nan 8.250 nan 0.000 0.468 6 I N 2.052 122.662 120.570 0.066 0.000 2.499 6 I HA 0.179 4.327 4.170 -0.036 0.000 0.288 6 I C -0.739 175.471 176.117 0.156 0.000 1.048 6 I CA -0.679 60.675 61.300 0.089 0.000 1.062 6 I CB 2.041 40.071 38.000 0.051 0.000 1.238 6 I HN 0.411 nan 8.210 nan 0.000 0.426 7 Q N 5.202 125.157 119.800 0.258 0.000 2.337 7 Q HA 0.641 4.960 4.340 -0.036 0.000 0.270 7 Q C -1.356 174.926 176.000 0.470 0.000 1.043 7 Q CA -0.855 55.149 55.803 0.336 0.000 0.794 7 Q CB 3.548 32.476 28.738 0.318 0.000 1.281 7 Q HN 0.395 nan 8.270 nan 0.000 0.446 8 V N 3.641 123.809 119.914 0.423 0.000 2.459 8 V HA 0.641 4.740 4.120 -0.036 0.000 0.295 8 V C -0.969 175.471 176.094 0.577 0.000 1.029 8 V CA -0.676 61.841 62.300 0.362 0.000 0.874 8 V CB 0.445 32.429 31.823 0.268 0.000 0.985 8 V HN 0.767 nan 8.190 nan 0.000 0.438 9 Y N 1.387 121.819 120.300 0.220 0.000 2.741 9 Y HA 0.724 5.254 4.550 -0.033 0.000 0.339 9 Y C -0.384 175.549 175.900 0.055 0.000 1.226 9 Y CA -1.281 57.007 58.100 0.313 0.000 1.072 9 Y CB 0.821 39.416 38.460 0.225 0.000 1.331 9 Y HN 0.574 nan 8.280 nan 0.000 0.453 10 S N 0.916 116.799 115.700 0.307 0.000 2.617 10 S HA 0.441 4.890 4.470 -0.036 0.000 0.283 10 S C 0.782 175.482 174.600 0.167 0.000 1.189 10 S CA -0.468 57.800 58.200 0.113 0.000 1.036 10 S CB 2.145 65.545 63.200 0.333 0.000 1.014 10 S HN 1.033 nan 8.310 nan 0.000 0.522 11 R N 0.748 121.272 120.500 0.040 0.000 2.081 11 R HA -0.049 4.269 4.340 -0.036 0.000 0.235 11 R C 0.112 176.251 176.300 -0.268 0.000 1.131 11 R CA 1.176 57.180 56.100 -0.160 0.000 0.960 11 R CB -0.146 29.947 30.300 -0.345 0.000 0.856 11 R HN 0.789 nan 8.270 nan 0.000 0.436 12 H N -0.439 118.757 119.070 0.209 0.000 2.670 12 H HA 0.346 4.879 4.556 -0.039 0.000 0.361 12 H C -2.358 173.080 175.328 0.184 0.000 1.169 12 H CA -2.858 53.289 56.048 0.166 0.000 1.198 12 H CB 1.213 31.062 29.762 0.145 0.000 1.700 12 H HN 0.025 nan 8.280 nan 0.000 0.542 13 P HA 0.035 nan 4.420 nan 0.000 0.264 13 P C -0.572 176.864 177.300 0.227 0.000 1.193 13 P CA 0.038 63.271 63.100 0.222 0.000 0.763 13 P CB 0.325 32.117 31.700 0.153 0.000 0.810 14 A N 3.698 126.681 122.820 0.271 0.000 2.401 14 A HA 0.289 4.587 4.320 -0.036 0.000 0.259 14 A C 0.061 177.741 177.584 0.159 0.000 1.103 14 A CA -0.094 52.106 52.037 0.272 0.000 0.789 14 A CB 0.043 19.359 19.000 0.526 0.000 1.035 14 A HN 0.549 nan 8.150 nan 0.000 0.491 15 E N 2.143 122.397 120.200 0.091 0.000 2.246 15 E HA 0.185 4.513 4.350 -0.036 0.000 0.266 15 E C -1.100 175.514 176.600 0.023 0.000 0.880 15 E CA -1.090 55.342 56.400 0.053 0.000 0.762 15 E CB 1.412 31.128 29.700 0.027 0.000 1.180 15 E HN 0.690 nan 8.360 nan 0.000 0.416 16 N N 0.955 119.678 118.700 0.038 0.000 2.412 16 N HA 0.047 4.766 4.740 -0.036 0.000 0.254 16 N C 1.059 176.563 175.510 -0.010 0.000 1.232 16 N CA 1.469 54.535 53.050 0.026 0.000 0.880 16 N CB 0.975 39.490 38.487 0.046 0.000 1.076 16 N HN 0.928 nan 8.380 nan 0.000 0.458 17 G N 1.192 109.971 108.800 -0.036 0.000 2.179 17 G HA2 -0.291 3.647 3.960 -0.036 0.000 0.260 17 G HA3 -0.291 3.647 3.960 -0.036 0.000 0.260 17 G C -0.137 174.718 174.900 -0.075 0.000 0.977 17 G CA 0.139 45.212 45.100 -0.047 0.000 0.641 17 G HN 0.554 nan 8.290 nan 0.000 0.533 18 K N 1.550 121.891 120.400 -0.099 0.000 2.307 18 K HA 0.531 4.829 4.320 -0.036 0.000 0.263 18 K C 0.674 177.161 176.600 -0.188 0.000 0.973 18 K CA 0.098 56.318 56.287 -0.111 0.000 0.846 18 K CB 1.724 34.180 32.500 -0.072 0.000 1.100 18 K HN 0.436 nan 8.250 nan 0.000 0.438 19 S N 2.747 118.334 115.700 -0.188 0.000 2.566 19 S HA 0.095 4.543 4.470 -0.036 0.000 0.280 19 S C 0.183 174.622 174.600 -0.268 0.000 1.343 19 S CA -0.250 57.789 58.200 -0.267 0.000 1.036 19 S CB 0.638 63.703 63.200 -0.226 0.000 0.866 19 S HN 0.742 nan 8.310 nan 0.000 0.526 20 N N -0.254 118.219 118.700 -0.380 0.000 3.449 20 N HA 0.516 5.234 4.740 -0.036 0.000 0.312 20 N C -2.180 173.156 175.510 -0.289 0.000 1.557 20 N CA -0.719 52.238 53.050 -0.155 0.000 0.864 20 N CB 0.924 39.333 38.487 -0.130 0.000 1.799 20 N HN 0.597 nan 8.380 nan 0.000 0.554 21 F N 0.947 121.057 119.950 0.266 0.000 2.547 21 F HA 0.499 5.009 4.527 -0.028 0.000 0.316 21 F C -0.149 175.589 175.800 -0.104 0.000 1.121 21 F CA -0.745 57.338 58.000 0.139 0.000 0.911 21 F CB 1.604 40.617 39.000 0.021 0.000 1.179 21 F HN 0.203 nan 8.300 nan 0.000 0.443 22 L N 4.671 125.680 121.223 -0.356 0.000 2.264 22 L HA 0.543 4.861 4.340 -0.036 0.000 0.289 22 L C -0.881 175.716 176.870 -0.454 0.000 1.044 22 L CA -0.187 54.083 54.840 -0.951 0.000 0.807 22 L CB 0.298 41.434 42.059 -1.538 0.000 1.192 22 L HN 0.456 nan 8.230 nan 0.000 0.425 23 N N 3.743 122.120 118.700 -0.540 0.000 2.405 23 N HA 0.409 5.127 4.740 -0.036 0.000 0.299 23 N C -1.374 173.919 175.510 -0.361 0.000 1.075 23 N CA -0.314 52.457 53.050 -0.465 0.000 0.884 23 N CB 1.842 39.753 38.487 -0.960 0.000 1.194 23 N HN 0.634 nan 8.380 nan 0.000 0.491 24 c N 3.656 122.229 118.600 -0.045 0.000 2.344 24 c HA 0.434 4.982 4.570 -0.036 0.000 0.326 24 c C -1.055 173.220 174.090 0.308 0.000 1.201 24 c CA -0.760 55.630 56.329 0.101 0.000 1.410 24 c CB -1.200 41.341 42.510 0.052 0.000 2.070 24 c HN 0.676 nan 8.230 nan 0.000 0.445 25 Y N 6.832 127.291 120.300 0.265 0.000 2.342 25 Y HA 0.587 5.114 4.550 -0.038 0.000 0.338 25 Y C -0.115 175.956 175.900 0.286 0.000 0.965 25 Y CA -0.606 57.692 58.100 0.330 0.000 1.159 25 Y CB 1.196 39.907 38.460 0.419 0.000 1.157 25 Y HN 0.672 nan 8.280 nan 0.000 0.486 26 V N 3.543 123.423 119.914 -0.057 0.000 2.513 26 V HA 0.951 5.050 4.120 -0.036 0.000 0.299 26 V C -0.499 175.607 176.094 0.020 0.000 1.035 26 V CA -0.253 62.033 62.300 -0.023 0.000 0.889 26 V CB 0.943 32.746 31.823 -0.034 0.000 0.988 26 V HN 0.849 nan 8.190 nan 0.000 0.440 27 S N 1.602 117.372 115.700 0.116 0.000 2.625 27 S HA 0.818 5.266 4.470 -0.036 0.000 0.271 27 S C 0.570 175.295 174.600 0.208 0.000 1.161 27 S CA 0.070 58.340 58.200 0.116 0.000 0.820 27 S CB 1.158 64.275 63.200 -0.139 0.000 1.137 27 S HN 2.663 nan 8.310 nan 0.000 0.470 28 G N 0.367 109.223 108.800 0.094 0.000 2.153 28 G HA2 -0.190 3.748 3.960 -0.036 0.000 0.252 28 G HA3 -0.190 3.748 3.960 -0.036 0.000 0.252 28 G C -0.217 174.762 174.900 0.131 0.000 0.994 28 G CA 0.685 45.836 45.100 0.085 0.000 0.698 28 G HN 1.715 nan 8.290 nan 0.000 0.521 29 F N -0.832 119.169 119.950 0.085 0.000 2.440 29 F HA 0.913 5.419 4.527 -0.035 0.000 0.328 29 F C 0.053 176.030 175.800 0.294 0.000 1.070 29 F CA -1.857 56.172 58.000 0.049 0.000 1.011 29 F CB 1.482 40.335 39.000 -0.245 0.000 1.226 29 F HN 0.182 nan 8.300 nan 0.000 0.491 30 H N 1.371 120.698 119.070 0.428 0.000 3.123 30 H HA 0.322 4.857 4.556 -0.036 0.000 0.346 30 H C -3.032 172.597 175.328 0.502 0.000 1.138 30 H CA -1.456 54.875 56.048 0.471 0.000 1.273 30 H CB 3.063 32.961 29.762 0.226 0.000 1.926 30 H HN 0.493 nan 8.280 nan 0.000 0.524 31 P HA 0.056 nan 4.420 nan 0.000 0.289 31 P C 0.656 178.059 177.300 0.172 0.000 1.299 31 P CA -0.128 63.025 63.100 0.089 0.000 0.766 31 P CB 0.867 32.606 31.700 0.066 0.000 1.226 32 S N -2.589 112.928 115.700 -0.306 0.000 2.461 32 S HA -0.014 4.434 4.470 -0.036 0.000 0.228 32 S C 0.505 175.087 174.600 -0.031 0.000 1.005 32 S CA 0.235 58.128 58.200 -0.511 0.000 0.942 32 S CB -0.912 61.389 63.200 -1.498 0.000 0.776 32 S HN 0.299 nan 8.310 nan 0.000 0.514 33 D N 1.713 122.082 120.400 -0.052 0.000 2.450 33 D HA 0.445 5.064 4.640 -0.036 0.000 0.247 33 D C -0.455 175.852 176.300 0.012 0.000 1.162 33 D CA 0.581 54.556 54.000 -0.043 0.000 0.879 33 D CB 0.622 41.375 40.800 -0.079 0.000 1.163 33 D HN 0.434 nan 8.370 nan 0.000 0.472 34 I N 0.884 121.436 120.570 -0.031 0.000 2.842 34 I HA 0.166 4.314 4.170 -0.036 0.000 0.297 34 I C -1.288 174.755 176.117 -0.123 0.000 1.380 34 I CA -0.669 60.580 61.300 -0.085 0.000 1.018 34 I CB 1.865 39.685 38.000 -0.299 0.000 1.311 34 I HN 0.113 nan 8.210 nan 0.000 0.439 35 E N 5.703 125.811 120.200 -0.153 0.000 2.129 35 E HA 0.551 4.879 4.350 -0.036 0.000 0.268 35 E C -1.507 174.926 176.600 -0.278 0.000 0.900 35 E CA -0.672 55.627 56.400 -0.167 0.000 0.755 35 E CB 2.528 32.161 29.700 -0.111 0.000 1.117 35 E HN 0.262 nan 8.360 nan 0.000 0.410 36 V N 3.753 123.409 119.914 -0.430 0.000 2.525 36 V HA 0.319 4.417 4.120 -0.036 0.000 0.299 36 V C -0.624 175.202 176.094 -0.447 0.000 1.034 36 V CA -0.874 61.050 62.300 -0.627 0.000 0.863 36 V CB 1.888 32.876 31.823 -1.391 0.000 0.999 36 V HN 0.650 nan 8.190 nan 0.000 0.423 37 D N 3.922 124.168 120.400 -0.257 0.000 2.457 37 D HA 0.597 5.215 4.640 -0.036 0.000 0.240 37 D C -0.712 175.529 176.300 -0.097 0.000 1.041 37 D CA -0.352 53.567 54.000 -0.134 0.000 0.861 37 D CB 2.993 43.745 40.800 -0.080 0.000 1.394 37 D HN 0.302 nan 8.370 nan 0.000 0.473 38 L N 1.671 122.865 121.223 -0.048 0.000 2.307 38 L HA 0.486 4.804 4.340 -0.036 0.000 0.282 38 L C -0.221 176.655 176.870 0.011 0.000 1.051 38 L CA -0.680 54.146 54.840 -0.024 0.000 0.804 38 L CB 1.045 43.084 42.059 -0.033 0.000 1.197 38 L HN 0.116 nan 8.230 nan 0.000 0.431 39 L N 3.408 124.654 121.223 0.037 0.000 2.346 39 L HA 0.558 4.876 4.340 -0.036 0.000 0.274 39 L C -0.366 176.541 176.870 0.061 0.000 1.007 39 L CA -0.713 54.148 54.840 0.036 0.000 0.818 39 L CB 2.105 44.172 42.059 0.014 0.000 1.284 39 L HN 0.525 nan 8.230 nan 0.000 0.424 40 K N 3.091 123.491 120.400 0.000 0.000 2.450 40 K HA 0.282 4.580 4.320 -0.036 0.000 0.257 40 K C -0.436 176.074 176.600 -0.150 0.000 0.953 40 K CA -0.466 55.726 56.287 -0.159 0.000 0.844 40 K CB 0.673 33.140 32.500 -0.056 0.000 1.103 40 K HN 0.645 nan 8.250 nan 0.000 0.429 41 N N 3.293 121.877 118.700 -0.194 0.000 2.727 41 N HA -0.217 4.501 4.740 -0.036 0.000 0.249 41 N C 0.538 176.014 175.510 -0.056 0.000 1.048 41 N CA 1.506 54.491 53.050 -0.109 0.000 0.714 41 N CB -1.280 37.147 38.487 -0.100 0.000 0.959 41 N HN 1.116 nan 8.380 nan 0.000 0.544 42 G N -1.152 107.622 108.800 -0.042 0.000 2.205 42 G HA2 -0.327 3.611 3.960 -0.036 0.000 0.261 42 G HA3 -0.327 3.611 3.960 -0.036 0.000 0.261 42 G C -0.172 174.718 174.900 -0.017 0.000 0.980 42 G CA 0.673 45.760 45.100 -0.021 0.000 0.632 42 G HN 0.562 nan 8.290 nan 0.000 0.533 43 E N 0.323 120.512 120.200 -0.020 0.000 2.191 43 E HA 0.451 4.779 4.350 -0.036 0.000 0.278 43 E C 0.504 177.103 176.600 -0.002 0.000 0.972 43 E CA -0.935 55.459 56.400 -0.011 0.000 0.804 43 E CB 1.315 31.009 29.700 -0.010 0.000 1.110 43 E HN 0.351 nan 8.360 nan 0.000 0.394 44 R N 3.343 123.841 120.500 -0.002 0.000 2.538 44 R HA 0.047 4.365 4.340 -0.036 0.000 0.282 44 R C -0.409 175.898 176.300 0.012 0.000 1.009 44 R CA 0.026 56.126 56.100 0.001 0.000 1.063 44 R CB 0.232 30.529 30.300 -0.005 0.000 0.945 44 R HN 0.499 nan 8.270 nan 0.000 0.414 45 I N 4.763 125.345 120.570 0.021 0.000 2.441 45 I HA -0.006 4.142 4.170 -0.036 0.000 0.287 45 I C 1.201 177.329 176.117 0.019 0.000 1.049 45 I CA 0.032 61.350 61.300 0.031 0.000 1.381 45 I CB 1.571 39.599 38.000 0.046 0.000 1.409 45 I HN 0.779 nan 8.210 nan 0.000 0.523 46 E N 4.365 124.576 120.200 0.018 0.000 2.076 46 E HA -0.106 4.222 4.350 -0.036 0.000 0.190 46 E C 1.069 177.674 176.600 0.007 0.000 0.979 46 E CA 0.779 57.186 56.400 0.012 0.000 0.807 46 E CB 0.098 29.804 29.700 0.010 0.000 0.761 46 E HN 0.621 nan 8.360 nan 0.000 0.454 47 K N 1.703 122.106 120.400 0.006 0.000 2.222 47 K HA 0.335 4.633 4.320 -0.036 0.000 0.243 47 K C -0.562 176.022 176.600 -0.027 0.000 1.160 47 K CA -0.002 56.281 56.287 -0.007 0.000 1.090 47 K CB 0.052 32.553 32.500 0.001 0.000 1.694 47 K HN -0.106 nan 8.250 nan 0.000 0.361 48 V N 2.394 122.287 119.914 -0.035 0.000 2.448 48 V HA 0.368 4.467 4.120 -0.036 0.000 0.295 48 V C -0.175 175.831 176.094 -0.147 0.000 1.025 48 V CA -0.917 61.342 62.300 -0.067 0.000 0.859 48 V CB 1.432 33.271 31.823 0.026 0.000 0.988 48 V HN 0.835 nan 8.190 nan 0.000 0.431 49 E N 2.757 122.707 120.200 -0.418 0.000 2.232 49 E HA 0.715 5.043 4.350 -0.036 0.000 0.264 49 E C -1.176 175.011 176.600 -0.688 0.000 0.973 49 E CA -0.750 55.295 56.400 -0.591 0.000 0.849 49 E CB 2.006 31.273 29.700 -0.722 0.000 1.198 49 E HN 0.965 nan 8.360 nan 0.000 0.407 50 H N -2.411 116.364 119.070 -0.492 0.000 2.980 50 H HA 0.446 4.980 4.556 -0.038 0.000 0.367 50 H C -0.820 174.444 175.328 -0.106 0.000 1.206 50 H CA -1.089 54.689 56.048 -0.450 0.000 1.126 50 H CB 0.769 29.887 29.762 -1.073 0.000 1.838 50 H HN 0.411 nan 8.280 nan 0.000 0.552 51 S N 0.535 116.352 115.700 0.194 0.000 2.608 51 S HA 0.130 4.578 4.470 -0.036 0.000 0.261 51 S C -0.290 174.425 174.600 0.191 0.000 1.314 51 S CA -0.729 57.583 58.200 0.186 0.000 0.992 51 S CB 0.404 63.734 63.200 0.218 0.000 0.935 51 S HN 0.669 nan 8.310 nan 0.000 0.564 52 D N 0.936 121.403 120.400 0.113 0.000 2.351 52 D HA 0.194 4.812 4.640 -0.036 0.000 0.251 52 D C 0.106 176.443 176.300 0.062 0.000 1.137 52 D CA -0.322 53.732 54.000 0.090 0.000 0.879 52 D CB 0.576 41.404 40.800 0.047 0.000 1.181 52 D HN 0.508 nan 8.370 nan 0.000 0.448 53 L N 2.315 123.570 121.223 0.053 0.000 2.601 53 L HA 0.017 4.336 4.340 -0.036 0.000 0.277 53 L C 0.245 177.102 176.870 -0.023 0.000 1.219 53 L CA 1.091 55.937 54.840 0.011 0.000 0.915 53 L CB 0.139 42.197 42.059 -0.002 0.000 1.160 53 L HN 0.274 nan 8.230 nan 0.000 0.494 54 S N 3.734 119.310 115.700 -0.207 0.000 2.806 54 S HA 0.904 5.353 4.470 -0.036 0.000 0.306 54 S C -1.126 173.222 174.600 -0.420 0.000 1.167 54 S CA -0.377 57.597 58.200 -0.376 0.000 0.847 54 S CB 0.946 63.840 63.200 -0.509 0.000 1.216 54 S HN 0.576 nan 8.310 nan 0.000 0.532 55 F N -0.845 118.904 119.950 -0.335 0.000 2.686 55 F HA 0.815 5.320 4.527 -0.037 0.000 0.311 55 F C -0.342 175.482 175.800 0.040 0.000 1.128 55 F CA -0.937 56.938 58.000 -0.209 0.000 0.946 55 F CB 0.831 39.636 39.000 -0.324 0.000 1.336 55 F HN 0.391 nan 8.300 nan 0.000 0.457 56 S N 0.444 116.323 115.700 0.298 0.000 2.713 56 S HA 0.283 4.731 4.470 -0.036 0.000 0.277 56 S C 1.044 175.628 174.600 -0.027 0.000 1.168 56 S CA -0.656 57.629 58.200 0.141 0.000 0.994 56 S CB 1.411 64.673 63.200 0.104 0.000 1.054 56 S HN 0.834 nan 8.310 nan 0.000 0.555 57 K N 0.977 121.295 120.400 -0.138 0.000 2.113 57 K HA -0.196 4.102 4.320 -0.036 0.000 0.208 57 K C 0.841 177.135 176.600 -0.508 0.000 1.047 57 K CA 1.952 58.053 56.287 -0.310 0.000 0.928 57 K CB -0.311 32.069 32.500 -0.200 0.000 0.716 57 K HN 0.687 nan 8.250 nan 0.000 0.446 58 D N -1.841 118.384 120.400 -0.292 0.000 2.324 58 D HA -0.117 4.501 4.640 -0.036 0.000 0.235 58 D C -0.208 176.021 176.300 -0.118 0.000 1.095 58 D CA 0.109 53.975 54.000 -0.223 0.000 0.871 58 D CB -0.591 40.170 40.800 -0.066 0.000 0.906 58 D HN 0.518 nan 8.370 nan 0.000 0.522 59 W N -0.084 121.161 121.300 -0.092 0.000 1.828 59 W HA -0.296 4.342 4.660 -0.037 0.000 0.253 59 W C 0.416 176.678 176.519 -0.429 0.000 1.019 59 W CA 0.464 57.620 57.345 -0.314 0.000 0.447 59 W CB -2.423 26.809 29.460 -0.380 0.000 2.033 59 W HN 0.205 nan 8.180 nan 0.000 1.268 60 S N 0.847 116.505 115.700 -0.071 0.000 2.564 60 S HA 0.536 4.985 4.470 -0.036 0.000 0.278 60 S C -0.174 174.255 174.600 -0.286 0.000 1.333 60 S CA -0.530 57.583 58.200 -0.144 0.000 1.048 60 S CB 0.737 63.926 63.200 -0.019 0.000 0.900 60 S HN 0.069 nan 8.310 nan 0.000 0.505 61 F N 1.767 121.505 119.950 -0.353 0.000 2.370 61 F HA 0.558 5.063 4.527 -0.036 0.000 0.324 61 F C 0.277 175.726 175.800 -0.584 0.000 1.116 61 F CA -0.670 56.990 58.000 -0.567 0.000 1.123 61 F CB 0.779 39.222 39.000 -0.929 0.000 1.238 61 F HN 0.756 nan 8.300 nan 0.000 0.536 62 Y N -0.422 119.855 120.300 -0.038 0.000 2.534 62 Y HA 0.840 5.368 4.550 -0.037 0.000 0.345 62 Y C -1.997 174.026 175.900 0.205 0.000 1.031 62 Y CA -1.669 56.453 58.100 0.037 0.000 1.022 62 Y CB 1.269 39.736 38.460 0.010 0.000 1.292 62 Y HN 0.452 nan 8.280 nan 0.000 0.459 63 L N 3.761 125.240 121.223 0.427 0.000 2.445 63 L HA 0.517 4.835 4.340 -0.036 0.000 0.262 63 L C -1.652 175.501 176.870 0.470 0.000 0.974 63 L CA -1.087 53.984 54.840 0.385 0.000 0.822 63 L CB 2.592 44.854 42.059 0.337 0.000 1.339 63 L HN 0.748 nan 8.230 nan 0.000 0.409 64 L N 2.178 123.669 121.223 0.447 0.000 2.313 64 L HA 0.552 4.871 4.340 -0.036 0.000 0.283 64 L C -1.382 175.701 176.870 0.355 0.000 1.013 64 L CA 0.067 55.205 54.840 0.495 0.000 0.816 64 L CB 0.955 43.272 42.059 0.430 0.000 1.236 64 L HN 0.266 nan 8.230 nan 0.000 0.419 65 Y N 5.368 125.837 120.300 0.282 0.000 2.387 65 Y HA 0.641 5.169 4.550 -0.037 0.000 0.336 65 Y C -0.644 175.358 175.900 0.169 0.000 1.067 65 Y CA -0.176 58.024 58.100 0.167 0.000 1.114 65 Y CB 1.520 40.015 38.460 0.059 0.000 1.208 65 Y HN 0.598 nan 8.280 nan 0.000 0.458 66 Y N -0.948 119.422 120.300 0.117 0.000 2.592 66 Y HA 0.763 5.291 4.550 -0.038 0.000 0.334 66 Y C -0.989 174.939 175.900 0.047 0.000 1.136 66 Y CA -1.194 56.922 58.100 0.027 0.000 1.042 66 Y CB 1.792 40.254 38.460 0.004 0.000 1.325 66 Y HN 0.555 nan 8.280 nan 0.000 0.457 67 T N 0.752 115.396 114.554 0.150 0.000 2.840 67 T HA 0.305 4.633 4.350 -0.036 0.000 0.317 67 T C -1.585 173.193 174.700 0.130 0.000 1.401 67 T CA -0.748 61.414 62.100 0.104 0.000 1.028 67 T CB 1.620 70.488 68.868 0.001 0.000 1.317 67 T HN 0.811 nan 8.240 nan 0.000 0.495 68 E N 1.624 121.870 120.200 0.078 0.000 2.373 68 E HA 0.498 4.826 4.350 -0.036 0.000 0.267 68 E C -0.725 175.882 176.600 0.012 0.000 1.032 68 E CA -0.078 56.252 56.400 -0.117 0.000 0.889 68 E CB 0.551 30.124 29.700 -0.212 0.000 0.984 68 E HN 0.425 nan 8.360 nan 0.000 0.425 69 F N -1.372 118.363 119.950 -0.358 0.000 2.686 69 F HA 0.478 4.969 4.527 -0.059 0.000 0.311 69 F C -1.304 174.300 175.800 -0.326 0.000 1.128 69 F CA -1.215 56.577 58.000 -0.347 0.000 0.946 69 F CB 1.203 39.847 39.000 -0.594 0.000 1.336 69 F HN 0.081 nan 8.300 nan 0.000 0.457 70 T N 3.358 117.564 114.554 -0.580 0.000 2.833 70 T HA 0.495 4.823 4.350 -0.036 0.000 0.297 70 T C -2.913 171.447 174.700 -0.566 0.000 1.015 70 T CA -1.209 60.528 62.100 -0.605 0.000 0.963 70 T CB 1.353 70.077 68.868 -0.239 0.000 0.955 70 T HN 0.362 nan 8.240 nan 0.000 0.449 71 P HA 0.217 nan 4.420 nan 0.000 0.265 71 P C -0.030 177.303 177.300 0.054 0.000 1.193 71 P CA 0.006 63.001 63.100 -0.175 0.000 0.765 71 P CB 0.432 32.116 31.700 -0.026 0.000 0.823 72 T N -1.931 112.756 114.554 0.221 0.000 2.812 72 T HA 0.334 4.663 4.350 -0.036 0.000 0.294 72 T C 0.791 175.585 174.700 0.156 0.000 1.159 72 T CA -0.712 61.475 62.100 0.145 0.000 1.008 72 T CB 1.373 70.312 68.868 0.119 0.000 1.289 72 T HN 0.239 nan 8.240 nan 0.000 0.514 73 E N 0.158 120.416 120.200 0.096 0.000 2.208 73 E HA 0.011 4.339 4.350 -0.036 0.000 0.193 73 E C 2.297 178.941 176.600 0.073 0.000 0.988 73 E CA 1.223 57.669 56.400 0.077 0.000 0.828 73 E CB -0.142 29.587 29.700 0.048 0.000 0.763 73 E HN 0.757 nan 8.360 nan 0.000 0.478 74 K N 0.983 121.425 120.400 0.070 0.000 2.335 74 K HA 0.024 4.322 4.320 -0.036 0.000 0.195 74 K C 0.520 177.140 176.600 0.033 0.000 1.058 74 K CA 0.587 56.900 56.287 0.044 0.000 0.988 74 K CB 0.132 32.650 32.500 0.029 0.000 0.880 74 K HN -0.022 nan 8.250 nan 0.000 0.513 75 D N 0.851 121.283 120.400 0.053 0.000 2.210 75 D HA 0.168 4.786 4.640 -0.036 0.000 0.249 75 D C -0.902 175.363 176.300 -0.059 0.000 1.078 75 D CA -0.116 53.850 54.000 -0.057 0.000 0.875 75 D CB 1.643 42.380 40.800 -0.104 0.000 1.175 75 D HN 0.518 nan 8.370 nan 0.000 0.440 76 E N 1.964 122.056 120.200 -0.179 0.000 2.166 76 E HA 0.267 4.595 4.350 -0.036 0.000 0.275 76 E C -1.275 175.185 176.600 -0.233 0.000 0.941 76 E CA -0.569 55.798 56.400 -0.056 0.000 0.784 76 E CB 0.779 30.477 29.700 -0.003 0.000 1.115 76 E HN 0.297 nan 8.360 nan 0.000 0.399 77 Y N 1.674 122.135 120.300 0.269 0.000 2.487 77 Y HA 0.749 5.323 4.550 0.040 0.000 0.337 77 Y C 0.253 176.258 175.900 0.175 0.000 1.076 77 Y CA -0.501 57.709 58.100 0.183 0.000 1.115 77 Y CB 2.321 40.852 38.460 0.119 0.000 1.235 77 Y HN 0.645 nan 8.280 nan 0.000 0.468 78 A N 0.339 123.295 122.820 0.227 0.000 2.601 78 A HA 0.629 4.927 4.320 -0.036 0.000 0.291 78 A C -1.924 175.705 177.584 0.075 0.000 1.075 78 A CA -0.760 51.368 52.037 0.151 0.000 0.671 78 A CB 0.981 20.041 19.000 0.100 0.000 1.277 78 A HN 0.837 nan 8.150 nan 0.000 0.417 79 c N 0.725 119.356 118.600 0.052 0.000 2.379 79 c HA 0.859 5.408 4.570 -0.036 0.000 0.323 79 c C -0.023 174.053 174.090 -0.023 0.000 1.262 79 c CA -0.448 55.879 56.329 -0.004 0.000 1.581 79 c CB 0.551 43.060 42.510 -0.002 0.000 2.221 79 c HN 0.899 nan 8.230 nan 0.000 0.497 80 R N 4.693 125.156 120.500 -0.062 0.000 2.393 80 R HA 0.759 5.077 4.340 -0.036 0.000 0.315 80 R C -1.779 174.451 176.300 -0.116 0.000 0.952 80 R CA -0.330 55.730 56.100 -0.067 0.000 0.842 80 R CB 1.394 31.662 30.300 -0.052 0.000 1.163 80 R HN 0.659 nan 8.270 nan 0.000 0.450 81 V N 4.374 124.224 119.914 -0.107 0.000 2.540 81 V HA 0.413 4.511 4.120 -0.036 0.000 0.302 81 V C -0.612 175.421 176.094 -0.101 0.000 1.035 81 V CA -0.942 61.270 62.300 -0.146 0.000 0.873 81 V CB 1.802 33.529 31.823 -0.160 0.000 0.992 81 V HN 0.733 nan 8.190 nan 0.000 0.428 82 N N 2.284 120.921 118.700 -0.104 0.000 2.240 82 N HA 0.571 5.289 4.740 -0.036 0.000 0.302 82 N C -1.336 174.168 175.510 -0.010 0.000 1.106 82 N CA -0.440 52.580 53.050 -0.051 0.000 0.778 82 N CB 1.871 40.326 38.487 -0.053 0.000 1.431 82 N HN 0.911 nan 8.380 nan 0.000 0.479 83 H N 1.307 120.314 119.070 -0.105 0.000 3.068 83 H HA 0.131 4.665 4.556 -0.037 0.000 0.342 83 H C -0.021 175.283 175.328 -0.041 0.000 1.284 83 H CA -0.452 55.538 56.048 -0.096 0.000 1.181 83 H CB 1.545 31.232 29.762 -0.126 0.000 1.898 83 H HN 0.279 nan 8.280 nan 0.000 0.540 84 V N 3.237 122.856 119.914 -0.492 0.000 2.568 84 V HA -0.224 3.875 4.120 -0.036 0.000 0.253 84 V C 2.072 178.131 176.094 -0.058 0.000 1.072 84 V CA 3.148 65.302 62.300 -0.245 0.000 1.084 84 V CB -0.658 31.003 31.823 -0.269 0.000 0.676 84 V HN 0.892 nan 8.190 nan 0.000 0.469 85 T N -1.999 112.615 114.554 0.100 0.000 3.085 85 T HA 0.134 4.463 4.350 -0.036 0.000 0.263 85 T C 0.585 175.354 174.700 0.115 0.000 1.127 85 T CA 0.319 62.525 62.100 0.177 0.000 1.103 85 T CB -0.419 68.634 68.868 0.307 0.000 0.921 85 T HN 0.394 nan 8.240 nan 0.000 0.510 86 L N 1.507 122.786 121.223 0.093 0.000 2.307 86 L HA 0.411 4.729 4.340 -0.036 0.000 0.284 86 L C 1.248 178.132 176.870 0.024 0.000 1.023 86 L CA -0.780 54.092 54.840 0.053 0.000 0.810 86 L CB 1.778 43.864 42.059 0.046 0.000 1.231 86 L HN 0.029 nan 8.230 nan 0.000 0.423 87 S N 1.480 117.191 115.700 0.018 0.000 2.382 87 S HA -0.122 4.326 4.470 -0.036 0.000 0.228 87 S C 0.396 174.997 174.600 0.002 0.000 1.027 87 S CA 1.036 59.241 58.200 0.008 0.000 0.991 87 S CB -0.149 63.056 63.200 0.009 0.000 0.823 87 S HN 0.771 nan 8.310 nan 0.000 0.469 88 Q N -0.413 119.388 119.800 0.002 0.000 2.511 88 Q HA 0.519 4.837 4.340 -0.036 0.000 0.289 88 Q C -3.511 172.485 176.000 -0.007 0.000 1.021 88 Q CA -2.551 53.249 55.803 -0.004 0.000 0.785 88 Q CB 0.732 29.468 28.738 -0.004 0.000 1.472 88 Q HN -0.126 nan 8.270 nan 0.000 0.411 89 P HA 0.007 nan 4.420 nan 0.000 0.266 89 P C -1.196 176.094 177.300 -0.017 0.000 1.195 89 P CA 0.050 63.136 63.100 -0.023 0.000 0.768 89 P CB 0.462 32.145 31.700 -0.029 0.000 0.838 90 K N 3.440 123.827 120.400 -0.022 0.000 2.183 90 K HA 0.448 4.746 4.320 -0.036 0.000 0.274 90 K C -0.777 175.815 176.600 -0.015 0.000 1.009 90 K CA -0.500 55.779 56.287 -0.013 0.000 0.888 90 K CB 0.389 32.882 32.500 -0.012 0.000 1.078 90 K HN 0.400 nan 8.250 nan 0.000 0.459 91 I N 4.667 125.237 120.570 -0.001 0.000 2.378 91 I HA 0.243 4.391 4.170 -0.036 0.000 0.291 91 I C -0.867 175.266 176.117 0.026 0.000 0.992 91 I CA -1.155 60.149 61.300 0.008 0.000 1.154 91 I CB 1.974 39.979 38.000 0.009 0.000 1.315 91 I HN 0.274 nan 8.210 nan 0.000 0.448 92 V N 6.699 126.637 119.914 0.041 0.000 2.378 92 V HA 0.304 4.402 4.120 -0.036 0.000 0.288 92 V C 0.056 176.210 176.094 0.101 0.000 1.016 92 V CA -0.956 61.384 62.300 0.067 0.000 0.840 92 V CB 1.556 33.425 31.823 0.077 0.000 0.994 92 V HN 0.636 nan 8.190 nan 0.000 0.431 93 K N 3.291 123.753 120.400 0.103 0.000 2.270 93 K HA 0.167 4.465 4.320 -0.036 0.000 0.276 93 K C -0.437 176.290 176.600 0.213 0.000 1.023 93 K CA -0.400 55.974 56.287 0.144 0.000 0.955 93 K CB 1.067 33.625 32.500 0.097 0.000 0.975 93 K HN 0.679 nan 8.250 nan 0.000 0.471 94 W N 4.092 125.450 121.300 0.097 0.000 2.253 94 W HA 0.014 4.640 4.660 -0.056 0.000 0.322 94 W C -0.413 176.182 176.519 0.127 0.000 1.342 94 W CA 0.112 57.526 57.345 0.114 0.000 1.218 94 W CB 0.410 29.946 29.460 0.126 0.000 1.205 94 W HN 0.440 nan 8.180 nan 0.000 0.551 95 D N 5.792 125.881 120.400 -0.519 0.000 2.549 95 D HA 0.148 4.766 4.640 -0.036 0.000 0.251 95 D C 1.261 177.032 176.300 -0.880 0.000 1.153 95 D CA -0.603 53.032 54.000 -0.609 0.000 0.861 95 D CB 1.268 41.930 40.800 -0.229 0.000 1.207 95 D HN 0.675 nan 8.370 nan 0.000 0.543 96 R N 2.283 122.126 120.500 -1.095 0.000 2.293 96 R HA -0.051 4.267 4.340 -0.036 0.000 0.219 96 R C -0.236 175.963 176.300 -0.168 0.000 1.091 96 R CA 0.843 56.552 56.100 -0.652 0.000 1.004 96 R CB 0.070 30.084 30.300 -0.475 0.000 0.865 96 R HN 0.164 nan 8.270 nan 0.000 0.469 97 D N 0.220 120.516 120.400 -0.173 0.000 2.339 97 D HA 0.177 4.796 4.640 -0.036 0.000 0.217 97 D C 0.506 176.792 176.300 -0.024 0.000 1.050 97 D CA 0.589 54.551 54.000 -0.064 0.000 0.856 97 D CB 0.307 41.067 40.800 -0.066 0.000 0.922 97 D HN 0.311 nan 8.370 nan 0.000 0.518 98 M N 0.000 119.593 119.600 -0.011 0.000 2.572 98 M HA 0.000 4.458 4.480 -0.036 0.000 0.227 98 M CA 0.000 55.319 55.300 0.031 0.000 0.988 98 M CB 0.000 32.610 32.600 0.016 0.000 1.302 98 M HN 0.000 nan 8.290 nan 0.000 0.411