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 2av7_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.309 176.300 0.015 0.000 1.140 0 M CA 0.000 55.301 55.300 0.002 0.000 0.988 0 M CB 0.000 32.603 32.600 0.006 0.000 1.302 1 I N 2.455 123.021 120.570 -0.005 0.000 2.741 1 I HA -0.017 1.927 4.170 -3.709 0.000 0.288 1 I C -0.324 175.844 176.117 0.086 0.000 1.192 1 I CA 1.063 62.361 61.300 -0.003 0.000 1.426 1 I CB 0.378 38.316 38.000 -0.103 0.000 1.367 1 I HN 0.509 nan 8.210 nan 0.000 0.563 2 Q N 7.638 127.507 119.800 0.115 0.000 2.274 2 Q HA 0.553 2.668 4.340 -3.709 0.000 0.268 2 Q C -1.143 174.981 176.000 0.206 0.000 1.015 2 Q CA -0.863 55.062 55.803 0.203 0.000 0.775 2 Q CB 2.584 31.419 28.738 0.160 0.000 1.256 2 Q HN 0.552 nan 8.270 nan 0.000 0.442 3 R N 1.044 121.717 120.500 0.289 0.000 2.599 3 R HA 0.486 2.601 4.340 -3.709 0.000 0.295 3 R C -0.705 175.715 176.300 0.200 0.000 0.963 3 R CA -0.733 55.495 56.100 0.215 0.000 0.883 3 R CB 2.014 32.431 30.300 0.195 0.000 1.171 3 R HN 0.429 nan 8.270 nan 0.000 0.450 4 T N 4.975 119.603 114.554 0.123 0.000 2.851 4 T HA 0.161 2.285 4.350 -3.709 0.000 0.298 4 T C -2.060 172.642 174.700 0.004 0.000 0.977 4 T CA -1.042 61.087 62.100 0.048 0.000 1.126 4 T CB 0.671 69.575 68.868 0.060 0.000 0.916 4 T HN 0.329 nan 8.240 nan 0.000 0.529 5 P HA 0.177 nan 4.420 nan 0.000 0.271 5 P C -0.373 176.922 177.300 -0.009 0.000 1.220 5 P CA -0.345 62.725 63.100 -0.050 0.000 0.768 5 P CB 0.696 32.199 31.700 -0.329 0.000 0.848 6 K N 3.010 123.434 120.400 0.040 0.000 2.154 6 K HA 0.502 2.597 4.320 -3.709 0.000 0.264 6 K C 0.139 176.751 176.600 0.020 0.000 1.008 6 K CA -0.484 55.823 56.287 0.033 0.000 0.937 6 K CB 0.627 33.156 32.500 0.048 0.000 1.002 6 K HN 0.457 nan 8.250 nan 0.000 0.469 7 I N 2.113 122.711 120.570 0.046 0.000 2.499 7 I HA 0.172 2.116 4.170 -3.709 0.000 0.288 7 I C -0.763 175.442 176.117 0.146 0.000 1.048 7 I CA -0.667 60.675 61.300 0.071 0.000 1.062 7 I CB 2.042 40.065 38.000 0.037 0.000 1.238 7 I HN 0.417 nan 8.210 nan 0.000 0.426 8 Q N 5.002 124.955 119.800 0.255 0.000 2.337 8 Q HA 0.604 2.718 4.340 -3.709 0.000 0.270 8 Q C -1.286 175.006 176.000 0.486 0.000 1.043 8 Q CA -0.753 55.255 55.803 0.341 0.000 0.794 8 Q CB 3.707 32.635 28.738 0.318 0.000 1.281 8 Q HN 0.475 nan 8.270 nan 0.000 0.446 9 V N 4.653 124.833 119.914 0.443 0.000 2.448 9 V HA 0.769 2.664 4.120 -3.709 0.000 0.295 9 V C -1.822 174.622 176.094 0.584 0.000 1.025 9 V CA -0.206 62.319 62.300 0.376 0.000 0.859 9 V CB 0.776 32.743 31.823 0.241 0.000 0.988 9 V HN 0.771 nan 8.190 nan 0.000 0.431 10 Y N 2.373 122.790 120.300 0.195 0.000 2.741 10 Y HA 0.774 3.088 4.550 -3.726 0.000 0.339 10 Y C -0.580 175.370 175.900 0.084 0.000 1.226 10 Y CA -0.729 57.550 58.100 0.299 0.000 1.072 10 Y CB 0.675 39.277 38.460 0.236 0.000 1.331 10 Y HN 0.688 nan 8.280 nan 0.000 0.453 11 S N 0.771 116.693 115.700 0.370 0.000 2.608 11 S HA 0.443 2.688 4.470 -3.709 0.000 0.291 11 S C 0.792 175.531 174.600 0.231 0.000 1.146 11 S CA -0.486 57.830 58.200 0.193 0.000 1.043 11 S CB 2.173 65.602 63.200 0.381 0.000 1.037 11 S HN 1.033 nan 8.310 nan 0.000 0.520 12 R N 0.781 121.356 120.500 0.124 0.000 2.083 12 R HA -0.085 2.029 4.340 -3.709 0.000 0.237 12 R C 0.196 176.403 176.300 -0.156 0.000 1.137 12 R CA 1.372 57.455 56.100 -0.029 0.000 0.951 12 R CB -0.166 30.073 30.300 -0.102 0.000 0.851 12 R HN 0.782 nan 8.270 nan 0.000 0.434 13 H N -0.681 118.491 119.070 0.170 0.000 2.670 13 H HA 0.326 2.660 4.556 -3.704 0.000 0.361 13 H C -2.329 173.100 175.328 0.168 0.000 1.169 13 H CA -2.630 53.499 56.048 0.135 0.000 1.198 13 H CB 1.410 31.234 29.762 0.104 0.000 1.700 13 H HN 0.020 nan 8.280 nan 0.000 0.542 14 P HA -0.031 nan 4.420 nan 0.000 0.261 14 P C -0.623 176.811 177.300 0.224 0.000 1.173 14 P CA 0.165 63.395 63.100 0.217 0.000 0.760 14 P CB 0.183 31.972 31.700 0.149 0.000 0.783 15 A N 4.090 127.075 122.820 0.275 0.000 2.454 15 A HA 0.221 2.316 4.320 -3.709 0.000 0.260 15 A C 0.176 177.855 177.584 0.158 0.000 1.106 15 A CA 0.023 52.230 52.037 0.283 0.000 0.780 15 A CB -0.103 19.216 19.000 0.531 0.000 1.044 15 A HN 0.540 nan 8.150 nan 0.000 0.498 16 E N 2.469 122.720 120.200 0.085 0.000 2.246 16 E HA 0.184 2.308 4.350 -3.709 0.000 0.266 16 E C -1.103 175.505 176.600 0.014 0.000 0.880 16 E CA -1.116 55.312 56.400 0.046 0.000 0.762 16 E CB 1.360 31.072 29.700 0.021 0.000 1.180 16 E HN 0.690 nan 8.360 nan 0.000 0.416 17 N N 1.156 119.875 118.700 0.032 0.000 2.412 17 N HA 0.058 2.572 4.740 -3.709 0.000 0.258 17 N C 1.046 176.548 175.510 -0.012 0.000 1.236 17 N CA 1.404 54.466 53.050 0.020 0.000 0.882 17 N CB 0.931 39.442 38.487 0.040 0.000 1.066 17 N HN 0.940 nan 8.380 nan 0.000 0.465 18 G N 1.227 110.005 108.800 -0.036 0.000 2.195 18 G HA2 -0.278 1.456 3.960 -3.709 0.000 0.246 18 G HA3 -0.278 1.456 3.960 -3.709 0.000 0.246 18 G C -0.173 174.687 174.900 -0.068 0.000 0.984 18 G CA 0.027 45.103 45.100 -0.041 0.000 0.633 18 G HN 0.553 nan 8.290 nan 0.000 0.525 19 K N 1.218 121.564 120.400 -0.091 0.000 2.221 19 K HA 0.590 2.685 4.320 -3.709 0.000 0.258 19 K C 0.462 176.957 176.600 -0.176 0.000 0.944 19 K CA 0.031 56.252 56.287 -0.110 0.000 0.823 19 K CB 1.909 34.361 32.500 -0.081 0.000 1.113 19 K HN 0.410 nan 8.250 nan 0.000 0.431 20 S N 2.430 118.033 115.700 -0.163 0.000 2.564 20 S HA 0.231 2.475 4.470 -3.709 0.000 0.278 20 S C -0.002 174.486 174.600 -0.187 0.000 1.333 20 S CA -0.353 57.724 58.200 -0.207 0.000 1.048 20 S CB 0.611 63.716 63.200 -0.158 0.000 0.900 20 S HN 0.685 nan 8.310 nan 0.000 0.505 21 N N 0.358 118.912 118.700 -0.243 0.000 3.344 21 N HA 0.554 3.069 4.740 -3.709 0.000 0.296 21 N C -2.097 173.434 175.510 0.036 0.000 1.571 21 N CA -0.724 52.322 53.050 -0.006 0.000 0.844 21 N CB 1.126 39.542 38.487 -0.118 0.000 1.718 21 N HN 0.595 nan 8.380 nan 0.000 0.589 22 F N 0.799 120.893 119.950 0.239 0.000 2.520 22 F HA 0.518 2.824 4.527 -3.701 0.000 0.322 22 F C -0.028 175.805 175.800 0.057 0.000 1.103 22 F CA -0.777 57.331 58.000 0.180 0.000 0.926 22 F CB 1.596 40.632 39.000 0.060 0.000 1.154 22 F HN 0.221 nan 8.300 nan 0.000 0.453 23 L N 4.404 125.526 121.223 -0.168 0.000 2.282 23 L HA 0.568 2.682 4.340 -3.709 0.000 0.288 23 L C -1.010 175.640 176.870 -0.366 0.000 1.033 23 L CA -0.193 54.215 54.840 -0.718 0.000 0.807 23 L CB 0.606 41.749 42.059 -1.527 0.000 1.209 23 L HN 0.442 nan 8.230 nan 0.000 0.423 24 N N 3.790 122.216 118.700 -0.456 0.000 2.362 24 N HA 0.362 2.876 4.740 -3.709 0.000 0.298 24 N C -1.415 173.891 175.510 -0.340 0.000 1.048 24 N CA -0.327 52.466 53.050 -0.428 0.000 0.858 24 N CB 1.808 39.738 38.487 -0.927 0.000 1.218 24 N HN 0.654 nan 8.380 nan 0.000 0.488 25 c N 3.962 122.542 118.600 -0.034 0.000 2.293 25 c HA 0.399 2.744 4.570 -3.709 0.000 0.323 25 c C -0.764 173.513 174.090 0.311 0.000 1.240 25 c CA -0.750 55.642 56.329 0.107 0.000 1.497 25 c CB -1.431 41.120 42.510 0.067 0.000 2.171 25 c HN 0.638 nan 8.230 nan 0.000 0.465 26 Y N 6.664 127.121 120.300 0.263 0.000 2.341 26 Y HA 0.567 2.808 4.550 -3.849 0.000 0.340 26 Y C -0.065 176.006 175.900 0.286 0.000 0.997 26 Y CA -0.573 57.728 58.100 0.335 0.000 1.149 26 Y CB 1.161 39.884 38.460 0.439 0.000 1.171 26 Y HN 0.647 nan 8.280 nan 0.000 0.494 27 V N 3.610 123.525 119.914 0.002 0.000 2.495 27 V HA 0.944 2.838 4.120 -3.709 0.000 0.298 27 V C -0.565 175.516 176.094 -0.022 0.000 1.031 27 V CA -0.300 61.970 62.300 -0.050 0.000 0.871 27 V CB 0.961 32.731 31.823 -0.089 0.000 0.988 27 V HN 0.862 nan 8.190 nan 0.000 0.432 28 S N 1.746 117.469 115.700 0.039 0.000 2.625 28 S HA 0.835 3.079 4.470 -3.709 0.000 0.271 28 S C 0.570 175.295 174.600 0.207 0.000 1.161 28 S CA 0.072 58.323 58.200 0.085 0.000 0.820 28 S CB 1.223 64.267 63.200 -0.260 0.000 1.137 28 S HN 2.688 nan 8.310 nan 0.000 0.470 29 G N 0.397 109.273 108.800 0.127 0.000 2.153 29 G HA2 -0.180 1.554 3.960 -3.709 0.000 0.252 29 G HA3 -0.180 1.554 3.960 -3.709 0.000 0.252 29 G C -0.245 174.749 174.900 0.156 0.000 0.994 29 G CA 0.610 45.776 45.100 0.110 0.000 0.698 29 G HN 1.720 nan 8.290 nan 0.000 0.521 30 F N -0.585 119.423 119.950 0.097 0.000 2.470 30 F HA 0.902 3.209 4.527 -3.700 0.000 0.329 30 F C 0.013 175.993 175.800 0.300 0.000 1.072 30 F CA -1.944 56.088 58.000 0.054 0.000 0.989 30 F CB 1.458 40.313 39.000 -0.240 0.000 1.193 30 F HN 0.151 nan 8.300 nan 0.000 0.481 31 H N 2.141 121.452 119.070 0.402 0.000 3.029 31 H HA 0.378 2.706 4.556 -3.713 0.000 0.358 31 H C -2.944 172.680 175.328 0.493 0.000 1.129 31 H CA -1.586 54.734 56.048 0.453 0.000 1.230 31 H CB 3.316 33.220 29.762 0.237 0.000 1.827 31 H HN 0.490 nan 8.280 nan 0.000 0.530 32 P HA 0.071 nan 4.420 nan 0.000 0.302 32 P C 0.498 177.876 177.300 0.131 0.000 1.307 32 P CA -0.179 63.001 63.100 0.134 0.000 0.754 32 P CB 1.012 32.782 31.700 0.116 0.000 1.298 33 S N -2.864 112.671 115.700 -0.275 0.000 2.501 33 S HA 0.034 2.278 4.470 -3.709 0.000 0.220 33 S C 0.362 174.941 174.600 -0.034 0.000 0.997 33 S CA 0.064 57.990 58.200 -0.457 0.000 0.919 33 S CB -0.986 61.400 63.200 -1.355 0.000 0.778 33 S HN 0.258 nan 8.310 nan 0.000 0.523 34 D N 1.878 122.247 120.400 -0.052 0.000 2.426 34 D HA 0.373 2.787 4.640 -3.709 0.000 0.261 34 D C -0.597 175.709 176.300 0.011 0.000 1.245 34 D CA 0.643 54.617 54.000 -0.043 0.000 0.917 34 D CB 0.239 40.993 40.800 -0.076 0.000 1.123 34 D HN 0.432 nan 8.370 nan 0.000 0.508 35 I N 1.215 121.773 120.570 -0.020 0.000 2.865 35 I HA 0.264 2.208 4.170 -3.709 0.000 0.302 35 I C -0.923 175.113 176.117 -0.135 0.000 1.140 35 I CA -0.855 60.387 61.300 -0.097 0.000 1.021 35 I CB 2.049 39.818 38.000 -0.385 0.000 1.233 35 I HN 0.084 nan 8.210 nan 0.000 0.427 36 E N 5.809 125.910 120.200 -0.165 0.000 2.129 36 E HA 0.530 2.654 4.350 -3.709 0.000 0.268 36 E C -1.869 174.561 176.600 -0.283 0.000 0.900 36 E CA -0.575 55.721 56.400 -0.173 0.000 0.755 36 E CB 1.816 31.447 29.700 -0.116 0.000 1.117 36 E HN 0.390 nan 8.360 nan 0.000 0.410 37 V N 4.914 124.567 119.914 -0.435 0.000 2.531 37 V HA 0.364 2.259 4.120 -3.709 0.000 0.301 37 V C -0.570 175.261 176.094 -0.439 0.000 1.034 37 V CA -0.850 61.073 62.300 -0.628 0.000 0.865 37 V CB 1.917 32.918 31.823 -1.370 0.000 0.995 37 V HN 0.687 nan 8.190 nan 0.000 0.424 38 D N 3.540 123.788 120.400 -0.254 0.000 2.575 38 D HA 0.590 3.004 4.640 -3.709 0.000 0.236 38 D C -0.741 175.503 176.300 -0.093 0.000 1.075 38 D CA -0.357 53.563 54.000 -0.133 0.000 0.860 38 D CB 2.876 43.627 40.800 -0.082 0.000 1.475 38 D HN 0.303 nan 8.370 nan 0.000 0.474 39 L N 1.764 122.959 121.223 -0.047 0.000 2.289 39 L HA 0.450 2.564 4.340 -3.709 0.000 0.285 39 L C -0.234 176.638 176.870 0.004 0.000 1.049 39 L CA -0.625 54.198 54.840 -0.027 0.000 0.804 39 L CB 0.863 42.897 42.059 -0.042 0.000 1.195 39 L HN 0.104 nan 8.230 nan 0.000 0.428 40 L N 3.635 124.874 121.223 0.026 0.000 2.334 40 L HA 0.564 2.678 4.340 -3.709 0.000 0.276 40 L C -0.299 176.595 176.870 0.040 0.000 1.014 40 L CA -0.674 54.181 54.840 0.025 0.000 0.815 40 L CB 1.800 43.862 42.059 0.005 0.000 1.268 40 L HN 0.507 nan 8.230 nan 0.000 0.428 41 K N 2.888 123.270 120.400 -0.031 0.000 2.450 41 K HA 0.297 2.391 4.320 -3.709 0.000 0.257 41 K C -0.356 176.135 176.600 -0.182 0.000 0.953 41 K CA -0.482 55.669 56.287 -0.226 0.000 0.844 41 K CB 0.682 33.117 32.500 -0.107 0.000 1.103 41 K HN 0.622 nan 8.250 nan 0.000 0.429 42 N N 3.407 121.974 118.700 -0.222 0.000 2.721 42 N HA -0.226 2.288 4.740 -3.709 0.000 0.249 42 N C 0.556 176.027 175.510 -0.065 0.000 1.072 42 N CA 1.585 54.563 53.050 -0.120 0.000 0.710 42 N CB -1.291 37.135 38.487 -0.102 0.000 0.993 42 N HN 1.113 nan 8.380 nan 0.000 0.547 43 G N -1.743 107.026 108.800 -0.052 0.000 2.199 43 G HA2 -0.314 1.421 3.960 -3.709 0.000 0.254 43 G HA3 -0.314 1.421 3.960 -3.709 0.000 0.254 43 G C -0.213 174.673 174.900 -0.023 0.000 0.982 43 G CA 0.604 45.688 45.100 -0.027 0.000 0.632 43 G HN 0.437 nan 8.290 nan 0.000 0.529 44 E N 0.280 120.464 120.200 -0.027 0.000 2.202 44 E HA 0.432 2.556 4.350 -3.709 0.000 0.272 44 E C 0.426 177.020 176.600 -0.011 0.000 0.951 44 E CA -0.960 55.429 56.400 -0.017 0.000 0.813 44 E CB 1.076 30.767 29.700 -0.016 0.000 1.151 44 E HN 0.335 nan 8.360 nan 0.000 0.398 45 R N 2.212 122.707 120.500 -0.008 0.000 2.446 45 R HA 0.097 2.212 4.340 -3.709 0.000 0.314 45 R C 0.137 176.439 176.300 0.004 0.000 1.003 45 R CA 0.037 56.134 56.100 -0.005 0.000 1.018 45 R CB -0.008 30.287 30.300 -0.009 0.000 0.945 45 R HN 0.436 nan 8.270 nan 0.000 0.419 46 I N 4.890 125.468 120.570 0.012 0.000 2.517 46 I HA -0.081 1.864 4.170 -3.709 0.000 0.285 46 I C 1.519 177.642 176.117 0.010 0.000 1.106 46 I CA 0.145 61.457 61.300 0.020 0.000 1.402 46 I CB 1.041 39.059 38.000 0.030 0.000 1.399 46 I HN 0.628 nan 8.210 nan 0.000 0.535 47 E N 5.158 125.363 120.200 0.009 0.000 2.072 47 E HA -0.071 2.053 4.350 -3.709 0.000 0.190 47 E C 0.527 177.126 176.600 -0.001 0.000 0.982 47 E CA 0.922 57.325 56.400 0.004 0.000 0.803 47 E CB 0.093 29.795 29.700 0.004 0.000 0.755 47 E HN 0.478 nan 8.360 nan 0.000 0.453 48 K N 1.814 122.211 120.400 -0.005 0.000 2.184 48 K HA 0.265 2.359 4.320 -3.709 0.000 0.259 48 K C -1.166 175.414 176.600 -0.033 0.000 1.119 48 K CA -0.113 56.163 56.287 -0.017 0.000 0.991 48 K CB 0.652 33.145 32.500 -0.012 0.000 1.522 48 K HN -0.157 nan 8.250 nan 0.000 0.405 49 V N 3.324 123.212 119.914 -0.044 0.000 2.577 49 V HA 0.247 2.141 4.120 -3.709 0.000 0.303 49 V C -0.323 175.673 176.094 -0.163 0.000 1.042 49 V CA -0.875 61.382 62.300 -0.071 0.000 0.872 49 V CB 1.905 33.738 31.823 0.017 0.000 0.998 49 V HN 0.636 nan 8.190 nan 0.000 0.423 50 E N 2.503 122.436 120.200 -0.445 0.000 2.232 50 E HA 0.695 2.820 4.350 -3.709 0.000 0.264 50 E C -1.230 174.914 176.600 -0.761 0.000 0.973 50 E CA -0.767 55.237 56.400 -0.659 0.000 0.849 50 E CB 1.963 31.177 29.700 -0.810 0.000 1.198 50 E HN 0.947 nan 8.360 nan 0.000 0.407 51 H N -2.282 116.464 119.070 -0.540 0.000 2.821 51 H HA 0.454 2.781 4.556 -3.716 0.000 0.373 51 H C -0.567 174.699 175.328 -0.102 0.000 1.165 51 H CA -1.123 54.626 56.048 -0.499 0.000 1.154 51 H CB 0.946 30.038 29.762 -1.117 0.000 1.765 51 H HN 0.414 nan 8.280 nan 0.000 0.549 52 S N 0.852 116.668 115.700 0.193 0.000 2.587 52 S HA 0.052 2.297 4.470 -3.709 0.000 0.260 52 S C -0.267 174.437 174.600 0.173 0.000 1.353 52 S CA -0.611 57.699 58.200 0.184 0.000 0.995 52 S CB 0.282 63.605 63.200 0.206 0.000 0.912 52 S HN 0.690 nan 8.310 nan 0.000 0.568 53 D N 0.996 121.463 120.400 0.112 0.000 2.350 53 D HA 0.205 2.619 4.640 -3.709 0.000 0.249 53 D C 0.099 176.438 176.300 0.066 0.000 1.119 53 D CA -0.391 53.663 54.000 0.091 0.000 0.886 53 D CB 0.609 41.438 40.800 0.049 0.000 1.195 53 D HN 0.492 nan 8.370 nan 0.000 0.437 54 L N 2.165 123.427 121.223 0.064 0.000 2.601 54 L HA 0.033 2.148 4.340 -3.709 0.000 0.277 54 L C 0.262 177.124 176.870 -0.014 0.000 1.219 54 L CA 1.064 55.923 54.840 0.032 0.000 0.915 54 L CB 0.044 42.125 42.059 0.037 0.000 1.160 54 L HN 0.324 nan 8.230 nan 0.000 0.494 55 S N 3.810 119.390 115.700 -0.200 0.000 2.794 55 S HA 0.900 3.145 4.470 -3.709 0.000 0.299 55 S C -1.229 173.063 174.600 -0.513 0.000 1.179 55 S CA -0.384 57.575 58.200 -0.402 0.000 0.838 55 S CB 0.952 63.850 63.200 -0.503 0.000 1.206 55 S HN 0.564 nan 8.310 nan 0.000 0.523 56 F N -0.806 118.891 119.950 -0.421 0.000 2.668 56 F HA 0.801 3.114 4.527 -3.690 0.000 0.309 56 F C -0.349 175.472 175.800 0.036 0.000 1.117 56 F CA -0.895 56.949 58.000 -0.261 0.000 0.951 56 F CB 0.880 39.662 39.000 -0.363 0.000 1.323 56 F HN 0.387 nan 8.300 nan 0.000 0.451 57 S N 0.806 116.689 115.700 0.305 0.000 2.686 57 S HA 0.315 2.560 4.470 -3.709 0.000 0.270 57 S C 0.984 175.592 174.600 0.014 0.000 1.194 57 S CA -0.873 57.431 58.200 0.173 0.000 0.990 57 S CB 1.169 64.452 63.200 0.138 0.000 1.029 57 S HN 0.694 nan 8.310 nan 0.000 0.560 58 K N 0.963 121.301 120.400 -0.103 0.000 2.147 58 K HA -0.135 1.960 4.320 -3.709 0.000 0.205 58 K C 0.855 177.192 176.600 -0.439 0.000 1.049 58 K CA 1.506 57.632 56.287 -0.269 0.000 0.936 58 K CB -0.317 32.073 32.500 -0.183 0.000 0.722 58 K HN 0.623 nan 8.250 nan 0.000 0.446 59 D N -1.605 118.648 120.400 -0.246 0.000 2.319 59 D HA -0.121 2.293 4.640 -3.709 0.000 0.230 59 D C -0.045 176.219 176.300 -0.061 0.000 1.094 59 D CA -0.069 53.818 54.000 -0.188 0.000 0.856 59 D CB -0.439 40.339 40.800 -0.037 0.000 0.915 59 D HN 0.368 nan 8.370 nan 0.000 0.517 60 W N -0.154 121.116 121.300 -0.050 0.000 1.440 60 W HA -0.278 2.161 4.660 -3.702 0.000 0.242 60 W C 0.289 176.591 176.519 -0.363 0.000 0.991 60 W CA 0.400 57.593 57.345 -0.252 0.000 0.407 60 W CB -2.366 26.887 29.460 -0.345 0.000 1.999 60 W HN 0.189 nan 8.180 nan 0.000 1.219 61 S N 0.925 116.622 115.700 -0.006 0.000 2.565 61 S HA 0.582 2.826 4.470 -3.709 0.000 0.276 61 S C -0.151 174.301 174.600 -0.247 0.000 1.326 61 S CA -0.617 57.531 58.200 -0.086 0.000 1.045 61 S CB 0.776 63.997 63.200 0.036 0.000 0.918 61 S HN 0.062 nan 8.310 nan 0.000 0.505 62 F N 1.970 121.713 119.950 -0.345 0.000 2.380 62 F HA 0.517 2.809 4.527 -3.725 0.000 0.325 62 F C 0.336 175.796 175.800 -0.567 0.000 1.136 62 F CA -0.469 57.182 58.000 -0.582 0.000 1.171 62 F CB 0.595 38.966 39.000 -1.047 0.000 1.230 62 F HN 0.749 nan 8.300 nan 0.000 0.554 63 Y N -0.610 119.676 120.300 -0.024 0.000 2.562 63 Y HA 0.838 5.469 4.550 0.136 0.000 0.345 63 Y C -1.916 174.150 175.900 0.278 0.000 1.045 63 Y CA -1.862 56.297 58.100 0.099 0.000 1.028 63 Y CB 1.171 39.692 38.460 0.102 0.000 1.297 63 Y HN 0.439 nan 8.280 nan 0.000 0.463 64 L N 3.318 124.866 121.223 0.541 0.000 2.472 64 L HA 0.515 2.629 4.340 -3.709 0.000 0.260 64 L C -1.661 175.548 176.870 0.565 0.000 0.963 64 L CA -1.044 54.076 54.840 0.467 0.000 0.829 64 L CB 2.610 44.916 42.059 0.412 0.000 1.348 64 L HN 0.735 nan 8.230 nan 0.000 0.408 65 L N 2.250 123.763 121.223 0.483 0.000 2.296 65 L HA 0.547 2.661 4.340 -3.709 0.000 0.286 65 L C -1.361 175.721 176.870 0.354 0.000 1.023 65 L CA 0.069 55.207 54.840 0.497 0.000 0.812 65 L CB 0.962 43.235 42.059 0.357 0.000 1.223 65 L HN 0.271 nan 8.230 nan 0.000 0.421 66 Y N 5.317 125.803 120.300 0.311 0.000 2.387 66 Y HA 0.632 2.954 4.550 -3.713 0.000 0.336 66 Y C -0.671 175.356 175.900 0.212 0.000 1.067 66 Y CA -0.119 58.105 58.100 0.207 0.000 1.114 66 Y CB 1.516 40.028 38.460 0.087 0.000 1.208 66 Y HN 0.592 nan 8.280 nan 0.000 0.458 67 Y N -0.906 119.471 120.300 0.129 0.000 2.592 67 Y HA 0.729 3.051 4.550 -3.714 0.000 0.334 67 Y C -1.051 174.907 175.900 0.097 0.000 1.136 67 Y CA -1.276 56.865 58.100 0.068 0.000 1.042 67 Y CB 1.677 40.170 38.460 0.056 0.000 1.325 67 Y HN 0.516 nan 8.280 nan 0.000 0.457 68 T N 0.943 115.618 114.554 0.202 0.000 2.923 68 T HA 0.370 2.494 4.350 -3.709 0.000 0.311 68 T C -1.402 173.318 174.700 0.033 0.000 1.183 68 T CA -0.639 61.513 62.100 0.085 0.000 1.020 68 T CB 1.472 70.314 68.868 -0.043 0.000 1.165 68 T HN 0.806 nan 8.240 nan 0.000 0.482 69 E N 2.061 122.173 120.200 -0.146 0.000 2.392 69 E HA 0.498 2.622 4.350 -3.709 0.000 0.264 69 E C -0.640 175.900 176.600 -0.100 0.000 1.024 69 E CA 0.166 56.299 56.400 -0.445 0.000 0.903 69 E CB 0.396 29.836 29.700 -0.433 0.000 0.963 69 E HN 0.442 nan 8.360 nan 0.000 0.432 70 F N -0.882 118.844 119.950 -0.374 0.000 2.719 70 F HA 0.461 2.763 4.527 -3.709 0.000 0.309 70 F C -1.436 174.231 175.800 -0.222 0.000 1.138 70 F CA -1.049 56.786 58.000 -0.275 0.000 0.943 70 F CB 1.170 39.928 39.000 -0.404 0.000 1.304 70 F HN 0.120 nan 8.300 nan 0.000 0.445 71 T N 4.337 118.636 114.554 -0.426 0.000 2.833 71 T HA 0.522 2.647 4.350 -3.709 0.000 0.297 71 T C -2.850 171.605 174.700 -0.409 0.000 1.015 71 T CA -1.185 60.628 62.100 -0.479 0.000 0.963 71 T CB 1.496 70.246 68.868 -0.197 0.000 0.955 71 T HN 0.463 nan 8.240 nan 0.000 0.449 72 P HA 0.279 nan 4.420 nan 0.000 0.271 72 P C -0.202 177.143 177.300 0.075 0.000 1.218 72 P CA -0.209 62.843 63.100 -0.080 0.000 0.780 72 P CB 0.527 32.246 31.700 0.032 0.000 0.901 73 T N -2.752 111.926 114.554 0.206 0.000 2.907 73 T HA 0.269 2.394 4.350 -3.709 0.000 0.290 73 T C 0.959 175.756 174.700 0.163 0.000 1.066 73 T CA -0.709 61.474 62.100 0.139 0.000 1.012 73 T CB 1.780 70.719 68.868 0.117 0.000 1.184 73 T HN 0.427 nan 8.240 nan 0.000 0.522 74 E N 0.055 120.318 120.200 0.104 0.000 2.106 74 E HA -0.148 1.977 4.350 -3.709 0.000 0.192 74 E C 1.362 178.016 176.600 0.091 0.000 0.984 74 E CA 0.885 57.338 56.400 0.088 0.000 0.806 74 E CB 0.082 29.814 29.700 0.054 0.000 0.750 74 E HN 0.394 nan 8.360 nan 0.000 0.458 75 K N 0.995 121.443 120.400 0.081 0.000 2.137 75 K HA 0.033 2.128 4.320 -3.709 0.000 0.202 75 K C 0.228 176.868 176.600 0.066 0.000 1.052 75 K CA 0.409 56.732 56.287 0.060 0.000 0.961 75 K CB -0.268 32.255 32.500 0.037 0.000 0.741 75 K HN 0.144 nan 8.250 nan 0.000 0.452 76 D N 2.429 122.888 120.400 0.099 0.000 2.425 76 D HA 0.037 2.451 4.640 -3.709 0.000 0.247 76 D C -0.256 176.070 176.300 0.042 0.000 1.147 76 D CA 0.388 54.398 54.000 0.017 0.000 0.879 76 D CB 0.747 41.551 40.800 0.007 0.000 1.179 76 D HN 0.066 nan 8.370 nan 0.000 0.456 77 E N 1.400 121.527 120.200 -0.121 0.000 2.166 77 E HA 0.354 2.479 4.350 -3.709 0.000 0.275 77 E C -0.825 175.655 176.600 -0.200 0.000 0.941 77 E CA -0.577 55.822 56.400 -0.001 0.000 0.784 77 E CB 1.276 30.974 29.700 -0.004 0.000 1.115 77 E HN 0.343 nan 8.360 nan 0.000 0.399 78 Y N 0.655 121.117 120.300 0.270 0.000 2.562 78 Y HA 0.764 3.089 4.550 -3.708 0.000 0.343 78 Y C 0.072 176.065 175.900 0.156 0.000 1.025 78 Y CA -0.777 57.411 58.100 0.146 0.000 1.082 78 Y CB 2.245 40.700 38.460 -0.009 0.000 1.264 78 Y HN 0.598 nan 8.280 nan 0.000 0.478 79 A N 0.177 123.130 122.820 0.220 0.000 2.586 79 A HA 0.653 2.747 4.320 -3.709 0.000 0.290 79 A C -1.998 175.629 177.584 0.071 0.000 1.086 79 A CA -0.734 51.390 52.037 0.145 0.000 0.665 79 A CB 1.062 20.119 19.000 0.097 0.000 1.279 79 A HN 0.825 nan 8.150 nan 0.000 0.423 80 c N 0.631 119.261 118.600 0.050 0.000 2.408 80 c HA 0.877 3.222 4.570 -3.709 0.000 0.321 80 c C -0.174 173.903 174.090 -0.021 0.000 1.245 80 c CA -0.425 55.903 56.329 -0.003 0.000 1.523 80 c CB 0.696 43.210 42.510 0.007 0.000 2.178 80 c HN 0.931 nan 8.230 nan 0.000 0.488 81 R N 4.681 125.145 120.500 -0.061 0.000 2.480 81 R HA 0.799 2.913 4.340 -3.709 0.000 0.306 81 R C -1.926 174.307 176.300 -0.112 0.000 0.958 81 R CA -0.334 55.728 56.100 -0.064 0.000 0.861 81 R CB 1.557 31.827 30.300 -0.050 0.000 1.171 81 R HN 0.627 nan 8.270 nan 0.000 0.445 82 V N 4.177 124.028 119.914 -0.105 0.000 2.656 82 V HA 0.456 2.350 4.120 -3.709 0.000 0.307 82 V C -0.568 175.465 176.094 -0.103 0.000 1.051 82 V CA -0.853 61.358 62.300 -0.149 0.000 0.893 82 V CB 2.009 33.736 31.823 -0.161 0.000 0.999 82 V HN 0.876 nan 8.190 nan 0.000 0.426 83 N N 1.767 120.404 118.700 -0.105 0.000 2.229 83 N HA 0.587 3.101 4.740 -3.709 0.000 0.298 83 N C -1.694 173.807 175.510 -0.016 0.000 1.114 83 N CA -0.569 52.449 53.050 -0.053 0.000 0.776 83 N CB 1.737 40.192 38.487 -0.054 0.000 1.501 83 N HN 0.893 nan 8.380 nan 0.000 0.474 84 H N 1.078 120.084 119.070 -0.105 0.000 3.014 84 H HA 0.101 2.435 4.556 -3.704 0.000 0.337 84 H C 0.628 175.931 175.328 -0.041 0.000 1.320 84 H CA -0.519 55.472 56.048 -0.095 0.000 1.128 84 H CB 1.456 31.146 29.762 -0.119 0.000 1.862 84 H HN 0.325 nan 8.280 nan 0.000 0.536 85 V N 0.606 120.193 119.914 -0.545 0.000 2.392 85 V HA -0.206 1.689 4.120 -3.709 0.000 0.249 85 V C 2.200 178.272 176.094 -0.036 0.000 1.059 85 V CA 2.311 64.469 62.300 -0.237 0.000 1.051 85 V CB -1.755 29.935 31.823 -0.221 0.000 0.658 85 V HN 0.833 nan 8.190 nan 0.000 0.455 86 T N -1.711 112.927 114.554 0.139 0.000 3.155 86 T HA 0.137 2.261 4.350 -3.709 0.000 0.264 86 T C 0.450 175.218 174.700 0.113 0.000 1.160 86 T CA 0.598 62.805 62.100 0.179 0.000 1.075 86 T CB -0.723 68.317 68.868 0.287 0.000 0.921 86 T HN 0.439 nan 8.240 nan 0.000 0.533 87 L N 1.754 123.029 121.223 0.087 0.000 2.333 87 L HA 0.417 2.532 4.340 -3.709 0.000 0.280 87 L C 1.251 178.135 176.870 0.022 0.000 1.004 87 L CA -0.728 54.142 54.840 0.050 0.000 0.820 87 L CB 2.090 44.176 42.059 0.045 0.000 1.247 87 L HN 0.127 nan 8.230 nan 0.000 0.416 88 S N 1.211 116.921 115.700 0.016 0.000 2.496 88 S HA 0.104 2.349 4.470 -3.709 0.000 0.224 88 S C 0.469 175.069 174.600 -0.000 0.000 0.996 88 S CA 0.108 58.311 58.200 0.006 0.000 0.927 88 S CB 0.236 63.441 63.200 0.008 0.000 0.774 88 S HN 0.723 nan 8.310 nan 0.000 0.524 89 Q N 0.315 120.115 119.800 -0.000 0.000 2.482 89 Q HA 0.479 2.593 4.340 -3.709 0.000 0.286 89 Q C -3.170 172.825 176.000 -0.009 0.000 1.007 89 Q CA -2.282 53.517 55.803 -0.006 0.000 0.801 89 Q CB 2.156 30.892 28.738 -0.004 0.000 1.455 89 Q HN 0.033 nan 8.270 nan 0.000 0.398 90 P HA 0.008 nan 4.420 nan 0.000 0.264 90 P C -1.275 176.014 177.300 -0.018 0.000 1.193 90 P CA -0.074 63.011 63.100 -0.024 0.000 0.763 90 P CB 0.435 32.116 31.700 -0.030 0.000 0.810 91 K N 4.401 124.789 120.400 -0.021 0.000 2.248 91 K HA 0.333 2.428 4.320 -3.709 0.000 0.281 91 K C -0.773 175.819 176.600 -0.014 0.000 1.054 91 K CA -0.217 56.062 56.287 -0.012 0.000 0.903 91 K CB -0.409 32.084 32.500 -0.013 0.000 1.077 91 K HN 0.322 nan 8.250 nan 0.000 0.474 92 I N 4.823 125.393 120.570 -0.001 0.000 2.315 92 I HA 0.252 2.197 4.170 -3.709 0.000 0.291 92 I C -0.592 175.542 176.117 0.028 0.000 1.006 92 I CA -1.070 60.235 61.300 0.009 0.000 1.265 92 I CB 1.580 39.586 38.000 0.010 0.000 1.387 92 I HN 0.177 nan 8.210 nan 0.000 0.475 93 V N 6.937 126.877 119.914 0.044 0.000 2.384 93 V HA 0.305 2.199 4.120 -3.709 0.000 0.287 93 V C 0.111 176.271 176.094 0.109 0.000 1.020 93 V CA -0.962 61.381 62.300 0.073 0.000 0.850 93 V CB 1.471 33.345 31.823 0.085 0.000 0.987 93 V HN 0.641 nan 8.190 nan 0.000 0.436 94 K N 3.258 123.728 120.400 0.116 0.000 2.218 94 K HA 0.208 2.302 4.320 -3.709 0.000 0.276 94 K C -0.550 176.195 176.600 0.241 0.000 1.022 94 K CA -0.493 55.890 56.287 0.160 0.000 0.946 94 K CB 1.183 33.750 32.500 0.111 0.000 1.000 94 K HN 0.660 nan 8.250 nan 0.000 0.468 95 W N 4.097 125.457 121.300 0.101 0.000 2.368 95 W HA 0.005 2.439 4.660 -3.711 0.000 0.316 95 W C -0.437 176.156 176.519 0.123 0.000 1.375 95 W CA 0.047 57.465 57.345 0.122 0.000 1.261 95 W CB 0.320 29.865 29.460 0.142 0.000 1.298 95 W HN 0.441 nan 8.180 nan 0.000 0.539 96 D N 6.113 126.338 120.400 -0.291 0.000 2.453 96 D HA 0.140 2.554 4.640 -3.709 0.000 0.238 96 D C 0.814 176.734 176.300 -0.632 0.000 1.088 96 D CA -0.632 53.141 54.000 -0.378 0.000 0.854 96 D CB 0.876 41.596 40.800 -0.133 0.000 1.076 96 D HN 0.637 nan 8.370 nan 0.000 0.533 97 R N 1.920 121.888 120.500 -0.887 0.000 2.514 97 R HA 0.106 2.221 4.340 -3.709 0.000 0.216 97 R C -0.535 175.634 176.300 -0.218 0.000 1.295 97 R CA 0.389 56.109 56.100 -0.633 0.000 1.246 97 R CB -0.074 29.830 30.300 -0.660 0.000 1.057 97 R HN 0.064 nan 8.270 nan 0.000 0.490 98 D N -0.448 119.857 120.400 -0.158 0.000 2.474 98 D HA 0.205 2.619 4.640 -3.709 0.000 0.213 98 D C 0.038 176.322 176.300 -0.026 0.000 1.120 98 D CA 0.279 54.241 54.000 -0.064 0.000 0.836 98 D CB 0.467 41.232 40.800 -0.060 0.000 1.019 98 D HN 0.165 nan 8.370 nan 0.000 0.507 99 M N 0.000 119.587 119.600 -0.021 0.000 2.572 99 M HA 0.000 2.254 4.480 -3.709 0.000 0.227 99 M CA 0.000 55.316 55.300 0.026 0.000 0.988 99 M CB 0.000 32.616 32.600 0.027 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411