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 1i1f_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 0.000 176.306 176.300 0.010 0.000 1.140 0 M CA 0.000 55.300 55.300 0.000 0.000 0.988 0 M CB 0.000 32.612 32.600 0.020 0.000 1.302 1 I N 2.779 123.338 120.570 -0.019 0.000 2.752 1 I HA 0.026 1.240 4.170 -4.927 0.000 0.287 1 I C 0.079 176.241 176.117 0.074 0.000 1.188 1 I CA 0.645 61.940 61.300 -0.010 0.000 1.427 1 I CB 0.488 38.434 38.000 -0.089 0.000 1.365 1 I HN 0.604 nan 8.210 nan 0.000 0.585 2 Q N 6.408 126.273 119.800 0.108 0.000 2.589 2 Q HA 0.383 1.766 4.340 -4.927 0.000 0.245 2 Q C -1.257 174.861 176.000 0.196 0.000 0.931 2 Q CA -0.606 55.312 55.803 0.191 0.000 0.730 2 Q CB 1.782 30.605 28.738 0.141 0.000 1.315 2 Q HN 0.556 nan 8.270 nan 0.000 0.469 3 R N 0.724 121.378 120.500 0.257 0.000 2.460 3 R HA 0.438 1.822 4.340 -4.927 0.000 0.303 3 R C 0.004 176.423 176.300 0.198 0.000 0.968 3 R CA -0.515 55.702 56.100 0.194 0.000 0.889 3 R CB 1.856 32.255 30.300 0.164 0.000 1.123 3 R HN 0.258 nan 8.270 nan 0.000 0.455 4 T N 2.972 117.602 114.554 0.126 0.000 2.889 4 T HA 0.343 1.736 4.350 -4.927 0.000 0.291 4 T C -2.266 172.457 174.700 0.039 0.000 0.995 4 T CA -2.142 59.995 62.100 0.062 0.000 1.092 4 T CB 0.829 69.738 68.868 0.069 0.000 0.954 4 T HN 0.273 nan 8.240 nan 0.000 0.506 5 P HA 0.274 nan 4.420 nan 0.000 0.276 5 P C -0.702 176.599 177.300 0.002 0.000 1.235 5 P CA -0.284 62.804 63.100 -0.020 0.000 0.772 5 P CB 0.357 31.875 31.700 -0.303 0.000 0.871 6 K N 2.804 123.233 120.400 0.048 0.000 2.185 6 K HA 0.477 1.841 4.320 -4.927 0.000 0.271 6 K C -0.041 176.570 176.600 0.019 0.000 1.013 6 K CA -0.420 55.887 56.287 0.034 0.000 0.943 6 K CB 0.573 33.100 32.500 0.045 0.000 0.998 6 K HN 0.430 nan 8.250 nan 0.000 0.468 7 I N 2.605 123.199 120.570 0.041 0.000 2.439 7 I HA 0.155 1.368 4.170 -4.927 0.000 0.285 7 I C -0.581 175.617 176.117 0.136 0.000 1.021 7 I CA -0.482 60.857 61.300 0.065 0.000 1.091 7 I CB 1.778 39.798 38.000 0.033 0.000 1.242 7 I HN 0.382 nan 8.210 nan 0.000 0.439 8 Q N 5.480 125.421 119.800 0.236 0.000 2.331 8 Q HA 0.610 1.994 4.340 -4.927 0.000 0.267 8 Q C -1.254 175.030 176.000 0.474 0.000 1.006 8 Q CA -0.808 55.190 55.803 0.325 0.000 0.818 8 Q CB 3.242 32.161 28.738 0.302 0.000 1.276 8 Q HN 0.439 nan 8.270 nan 0.000 0.450 9 V N 3.767 123.939 119.914 0.431 0.000 2.378 9 V HA 0.586 1.750 4.120 -4.927 0.000 0.288 9 V C -0.942 175.510 176.094 0.597 0.000 1.016 9 V CA -0.813 61.726 62.300 0.399 0.000 0.840 9 V CB -0.024 31.982 31.823 0.305 0.000 0.994 9 V HN 0.719 nan 8.190 nan 0.000 0.431 10 Y N 1.691 122.131 120.300 0.233 0.000 2.689 10 Y HA 0.813 2.399 4.550 -4.940 0.000 0.333 10 Y C -0.291 175.676 175.900 0.112 0.000 1.208 10 Y CA -1.322 56.963 58.100 0.308 0.000 1.055 10 Y CB 1.073 39.662 38.460 0.215 0.000 1.304 10 Y HN 0.586 nan 8.280 nan 0.000 0.455 11 S N 0.961 116.873 115.700 0.353 0.000 2.608 11 S HA 0.433 1.946 4.470 -4.927 0.000 0.291 11 S C 0.784 175.511 174.600 0.212 0.000 1.146 11 S CA -0.415 57.899 58.200 0.190 0.000 1.043 11 S CB 2.063 65.524 63.200 0.434 0.000 1.037 11 S HN 1.071 nan 8.310 nan 0.000 0.520 12 R N 0.959 121.539 120.500 0.133 0.000 2.075 12 R HA -0.011 1.372 4.340 -4.927 0.000 0.232 12 R C 0.194 176.392 176.300 -0.170 0.000 1.126 12 R CA 1.079 57.159 56.100 -0.033 0.000 0.963 12 R CB -0.148 30.086 30.300 -0.110 0.000 0.858 12 R HN 0.820 nan 8.270 nan 0.000 0.435 13 H N -0.395 118.776 119.070 0.168 0.000 2.731 13 H HA 0.343 1.945 4.556 -4.923 0.000 0.368 13 H C -2.411 173.024 175.328 0.179 0.000 1.168 13 H CA -2.660 53.472 56.048 0.140 0.000 1.181 13 H CB 1.424 31.250 29.762 0.107 0.000 1.743 13 H HN 0.011 nan 8.280 nan 0.000 0.547 14 P HA -0.031 nan 4.420 nan 0.000 0.263 14 P C -0.611 176.834 177.300 0.240 0.000 1.175 14 P CA 0.177 63.412 63.100 0.225 0.000 0.761 14 P CB 0.347 32.139 31.700 0.153 0.000 0.794 15 A N 3.422 126.411 122.820 0.281 0.000 2.409 15 A HA 0.280 1.643 4.320 -4.927 0.000 0.262 15 A C 0.015 177.693 177.584 0.157 0.000 1.113 15 A CA -0.028 52.186 52.037 0.295 0.000 0.790 15 A CB -0.052 19.274 19.000 0.543 0.000 1.046 15 A HN 0.559 nan 8.150 nan 0.000 0.496 16 E N 2.410 122.666 120.200 0.092 0.000 2.316 16 E HA 0.140 1.534 4.350 -4.927 0.000 0.254 16 E C -1.175 175.434 176.600 0.014 0.000 0.902 16 E CA -0.928 55.499 56.400 0.045 0.000 0.801 16 E CB 1.134 30.848 29.700 0.024 0.000 1.270 16 E HN 0.706 nan 8.360 nan 0.000 0.414 17 N N 1.581 120.299 118.700 0.029 0.000 2.359 17 N HA 0.020 1.803 4.740 -4.927 0.000 0.261 17 N C 1.062 176.565 175.510 -0.012 0.000 1.267 17 N CA 1.568 54.627 53.050 0.015 0.000 0.864 17 N CB 1.114 39.622 38.487 0.034 0.000 1.063 17 N HN 0.943 nan 8.380 nan 0.000 0.474 18 G N 1.867 110.644 108.800 -0.037 0.000 2.308 18 G HA2 -0.248 0.755 3.960 -4.927 0.000 0.221 18 G HA3 -0.248 0.755 3.960 -4.927 0.000 0.221 18 G C -0.253 174.608 174.900 -0.065 0.000 1.032 18 G CA -0.287 44.788 45.100 -0.042 0.000 0.623 18 G HN 0.542 nan 8.290 nan 0.000 0.506 19 K N 2.108 122.464 120.400 -0.074 0.000 2.234 19 K HA 0.532 1.895 4.320 -4.927 0.000 0.282 19 K C 0.674 177.192 176.600 -0.136 0.000 1.039 19 K CA 0.277 56.513 56.287 -0.085 0.000 0.928 19 K CB 1.803 34.266 32.500 -0.062 0.000 1.039 19 K HN 0.604 nan 8.250 nan 0.000 0.470 20 S N 2.963 118.588 115.700 -0.125 0.000 2.572 20 S HA 0.141 1.655 4.470 -4.927 0.000 0.279 20 S C 0.081 174.624 174.600 -0.094 0.000 1.341 20 S CA -0.290 57.821 58.200 -0.148 0.000 1.043 20 S CB 0.659 63.799 63.200 -0.100 0.000 0.887 20 S HN 0.711 nan 8.310 nan 0.000 0.516 21 N N -0.153 118.502 118.700 -0.074 0.000 3.439 21 N HA 0.525 2.309 4.740 -4.927 0.000 0.313 21 N C -2.140 173.522 175.510 0.252 0.000 1.598 21 N CA -0.666 52.490 53.050 0.177 0.000 0.830 21 N CB 1.001 39.576 38.487 0.148 0.000 1.849 21 N HN 0.614 nan 8.380 nan 0.000 0.598 22 F N 1.228 121.335 119.950 0.262 0.000 2.507 22 F HA 0.447 2.020 4.527 -4.923 0.000 0.328 22 F C -0.072 175.639 175.800 -0.148 0.000 1.136 22 F CA -0.673 57.395 58.000 0.114 0.000 0.930 22 F CB 1.355 40.379 39.000 0.041 0.000 1.166 22 F HN 0.200 nan 8.300 nan 0.000 0.436 23 L N 5.624 126.548 121.223 -0.498 0.000 2.319 23 L HA 0.435 1.819 4.340 -4.927 0.000 0.280 23 L C -0.639 175.962 176.870 -0.449 0.000 1.099 23 L CA 0.027 54.279 54.840 -0.980 0.000 0.828 23 L CB -0.074 40.959 42.059 -1.710 0.000 1.150 23 L HN 0.460 nan 8.230 nan 0.000 0.442 24 N N 3.447 121.848 118.700 -0.499 0.000 2.384 24 N HA 0.466 2.249 4.740 -4.927 0.000 0.301 24 N C -1.423 173.896 175.510 -0.318 0.000 1.133 24 N CA -0.374 52.416 53.050 -0.433 0.000 0.853 24 N CB 1.846 39.809 38.487 -0.872 0.000 1.241 24 N HN 0.608 nan 8.380 nan 0.000 0.502 25 c N 2.682 121.264 118.600 -0.030 0.000 2.547 25 c HA 0.357 1.970 4.570 -4.927 0.000 0.327 25 c C -1.139 173.162 174.090 0.352 0.000 1.076 25 c CA -0.735 55.679 56.329 0.141 0.000 1.390 25 c CB -1.315 41.243 42.510 0.080 0.000 1.918 25 c HN 0.645 nan 8.230 nan 0.000 0.438 26 Y N 6.173 126.672 120.300 0.331 0.000 2.350 26 Y HA 0.562 2.092 4.550 -5.033 0.000 0.340 26 Y C 0.043 176.113 175.900 0.283 0.000 1.006 26 Y CA -0.401 57.914 58.100 0.358 0.000 1.166 26 Y CB 1.180 39.904 38.460 0.439 0.000 1.168 26 Y HN 0.630 nan 8.280 nan 0.000 0.502 27 V N 3.712 123.601 119.914 -0.042 0.000 2.448 27 V HA 0.919 2.083 4.120 -4.927 0.000 0.295 27 V C -0.544 175.544 176.094 -0.010 0.000 1.025 27 V CA -0.366 61.910 62.300 -0.041 0.000 0.859 27 V CB 0.857 32.644 31.823 -0.059 0.000 0.988 27 V HN 0.822 nan 8.190 nan 0.000 0.431 28 S N 1.952 117.670 115.700 0.030 0.000 2.638 28 S HA 0.839 2.352 4.470 -4.927 0.000 0.274 28 S C 0.662 175.380 174.600 0.195 0.000 1.157 28 S CA -0.085 58.159 58.200 0.075 0.000 0.826 28 S CB 1.239 64.336 63.200 -0.171 0.000 1.139 28 S HN 2.627 nan 8.310 nan 0.000 0.474 29 G N 0.530 109.391 108.800 0.100 0.000 2.258 29 G HA2 -0.209 0.795 3.960 -4.927 0.000 0.274 29 G HA3 -0.209 0.795 3.960 -4.927 0.000 0.274 29 G C -0.225 174.747 174.900 0.121 0.000 1.021 29 G CA 0.861 46.008 45.100 0.078 0.000 0.798 29 G HN 1.539 nan 8.290 nan 0.000 0.507 30 F N -1.529 118.456 119.950 0.058 0.000 2.450 30 F HA 0.922 2.503 4.527 -4.910 0.000 0.328 30 F C 0.170 176.127 175.800 0.260 0.000 1.068 30 F CA -2.061 55.946 58.000 0.012 0.000 1.007 30 F CB 1.425 40.227 39.000 -0.330 0.000 1.251 30 F HN 0.187 nan 8.300 nan 0.000 0.492 31 H N 0.653 119.980 119.070 0.429 0.000 3.151 31 H HA 0.286 1.884 4.556 -4.930 0.000 0.333 31 H C -3.037 172.594 175.328 0.506 0.000 1.093 31 H CA -1.315 55.011 56.048 0.464 0.000 1.342 31 H CB 2.973 32.860 29.762 0.209 0.000 1.983 31 H HN 0.471 nan 8.280 nan 0.000 0.503 32 P HA 0.033 nan 4.420 nan 0.000 0.286 32 P C 0.680 178.173 177.300 0.320 0.000 1.293 32 P CA -0.166 63.113 63.100 0.298 0.000 0.770 32 P CB 0.738 32.553 31.700 0.191 0.000 1.206 33 S N -2.790 112.826 115.700 -0.140 0.000 2.607 33 S HA -0.011 1.502 4.470 -4.927 0.000 0.224 33 S C 0.405 174.990 174.600 -0.025 0.000 0.969 33 S CA 0.176 58.137 58.200 -0.398 0.000 0.927 33 S CB -0.993 61.358 63.200 -1.416 0.000 0.772 33 S HN 0.249 nan 8.310 nan 0.000 0.533 34 D N 1.701 122.104 120.400 0.006 0.000 2.338 34 D HA 0.493 2.177 4.640 -4.927 0.000 0.255 34 D C -0.730 175.580 176.300 0.016 0.000 1.237 34 D CA 0.236 54.219 54.000 -0.028 0.000 0.883 34 D CB 0.574 41.328 40.800 -0.076 0.000 1.087 34 D HN 0.466 nan 8.370 nan 0.000 0.485 35 I N 1.482 122.046 120.570 -0.011 0.000 2.752 35 I HA 0.238 1.451 4.170 -4.927 0.000 0.295 35 I C -1.048 174.994 176.117 -0.125 0.000 1.219 35 I CA -0.725 60.529 61.300 -0.075 0.000 1.030 35 I CB 1.762 39.585 38.000 -0.295 0.000 1.259 35 I HN 0.085 nan 8.210 nan 0.000 0.423 36 E N 6.167 126.280 120.200 -0.145 0.000 2.109 36 E HA 0.507 1.901 4.350 -4.927 0.000 0.278 36 E C -1.393 175.050 176.600 -0.262 0.000 0.954 36 E CA -0.591 55.715 56.400 -0.157 0.000 0.779 36 E CB 2.167 31.803 29.700 -0.106 0.000 1.093 36 E HN 0.286 nan 8.360 nan 0.000 0.401 37 V N 3.897 123.568 119.914 -0.405 0.000 2.531 37 V HA 0.387 1.550 4.120 -4.927 0.000 0.301 37 V C -0.505 175.298 176.094 -0.486 0.000 1.034 37 V CA -0.835 61.077 62.300 -0.647 0.000 0.865 37 V CB 1.902 32.846 31.823 -1.465 0.000 0.995 37 V HN 0.658 nan 8.190 nan 0.000 0.424 38 D N 3.514 123.741 120.400 -0.288 0.000 2.645 38 D HA 0.608 2.291 4.640 -4.927 0.000 0.228 38 D C -1.009 175.233 176.300 -0.097 0.000 1.148 38 D CA -0.366 53.550 54.000 -0.140 0.000 0.860 38 D CB 3.008 43.758 40.800 -0.084 0.000 1.548 38 D HN 0.300 nan 8.370 nan 0.000 0.460 39 L N 1.665 122.861 121.223 -0.046 0.000 2.322 39 L HA 0.544 1.928 4.340 -4.927 0.000 0.281 39 L C -0.382 176.493 176.870 0.009 0.000 1.014 39 L CA -0.684 54.142 54.840 -0.022 0.000 0.815 39 L CB 1.293 43.328 42.059 -0.040 0.000 1.247 39 L HN 0.116 nan 8.230 nan 0.000 0.421 40 L N 2.993 124.236 121.223 0.034 0.000 2.303 40 L HA 0.625 2.008 4.340 -4.927 0.000 0.266 40 L C -0.360 176.515 176.870 0.009 0.000 1.011 40 L CA -0.790 54.060 54.840 0.018 0.000 0.818 40 L CB 1.934 43.989 42.059 -0.006 0.000 1.326 40 L HN 0.470 nan 8.230 nan 0.000 0.435 41 K N 1.950 122.293 120.400 -0.095 0.000 2.616 41 K HA 0.271 1.635 4.320 -4.927 0.000 0.241 41 K C -0.829 175.630 176.600 -0.234 0.000 0.961 41 K CA -0.421 55.663 56.287 -0.337 0.000 0.942 41 K CB 0.579 32.963 32.500 -0.193 0.000 1.153 41 K HN 0.728 nan 8.250 nan 0.000 0.452 42 N N 3.068 121.625 118.700 -0.238 0.000 2.740 42 N HA -0.210 1.574 4.740 -4.927 0.000 0.248 42 N C 0.576 176.043 175.510 -0.071 0.000 1.062 42 N CA 1.438 54.414 53.050 -0.123 0.000 0.704 42 N CB -1.267 37.157 38.487 -0.106 0.000 0.968 42 N HN 1.118 nan 8.380 nan 0.000 0.547 43 G N -0.692 108.073 108.800 -0.058 0.000 2.267 43 G HA2 -0.368 0.635 3.960 -4.927 0.000 0.257 43 G HA3 -0.368 0.635 3.960 -4.927 0.000 0.257 43 G C -0.067 174.814 174.900 -0.030 0.000 0.998 43 G CA 0.763 45.844 45.100 -0.033 0.000 0.620 43 G HN 0.589 nan 8.290 nan 0.000 0.529 44 E N 0.634 120.810 120.200 -0.039 0.000 2.331 44 E HA 0.455 1.849 4.350 -4.927 0.000 0.272 44 E C 0.657 177.246 176.600 -0.018 0.000 1.036 44 E CA -0.812 55.572 56.400 -0.027 0.000 0.864 44 E CB 0.452 30.135 29.700 -0.027 0.000 1.035 44 E HN 0.313 nan 8.360 nan 0.000 0.408 45 R N 3.723 124.216 120.500 -0.012 0.000 2.401 45 R HA 0.130 1.513 4.340 -4.927 0.000 0.299 45 R C -0.321 175.981 176.300 0.002 0.000 1.064 45 R CA -0.179 55.917 56.100 -0.007 0.000 1.000 45 R CB 0.321 30.615 30.300 -0.010 0.000 0.973 45 R HN 0.499 nan 8.270 nan 0.000 0.438 46 I N 5.070 125.646 120.570 0.010 0.000 2.347 46 I HA -0.018 1.196 4.170 -4.927 0.000 0.294 46 I C 0.874 176.995 176.117 0.006 0.000 1.090 46 I CA -0.006 61.305 61.300 0.018 0.000 1.314 46 I CB 1.260 39.278 38.000 0.030 0.000 1.423 46 I HN 0.674 nan 8.210 nan 0.000 0.503 47 E N 4.486 124.689 120.200 0.004 0.000 2.051 47 E HA -0.138 1.255 4.350 -4.927 0.000 0.192 47 E C 0.410 177.007 176.600 -0.006 0.000 0.991 47 E CA 1.290 57.691 56.400 0.001 0.000 0.799 47 E CB 0.027 29.728 29.700 0.001 0.000 0.748 47 E HN 0.446 nan 8.360 nan 0.000 0.449 48 K N 1.260 121.651 120.400 -0.015 0.000 2.449 48 K HA 0.156 1.519 4.320 -4.927 0.000 0.237 48 K C -0.999 175.567 176.600 -0.057 0.000 1.265 48 K CA -0.090 56.178 56.287 -0.031 0.000 1.193 48 K CB 0.144 32.627 32.500 -0.029 0.000 1.515 48 K HN -0.077 nan 8.250 nan 0.000 0.259 49 V N 1.657 121.539 119.914 -0.053 0.000 2.513 49 V HA 0.224 1.388 4.120 -4.927 0.000 0.299 49 V C 0.199 176.195 176.094 -0.163 0.000 1.035 49 V CA -0.841 61.406 62.300 -0.089 0.000 0.889 49 V CB 1.875 33.705 31.823 0.011 0.000 0.988 49 V HN 0.467 nan 8.190 nan 0.000 0.440 50 E N 2.399 122.342 120.200 -0.428 0.000 2.281 50 E HA 0.724 2.117 4.350 -4.927 0.000 0.257 50 E C -1.405 174.831 176.600 -0.607 0.000 0.971 50 E CA -0.769 55.287 56.400 -0.573 0.000 0.839 50 E CB 2.483 31.746 29.700 -0.728 0.000 1.238 50 E HN 0.981 nan 8.360 nan 0.000 0.412 51 H N -2.580 116.210 119.070 -0.466 0.000 3.046 51 H HA 0.349 1.944 4.556 -4.935 0.000 0.361 51 H C -0.729 174.528 175.328 -0.119 0.000 1.235 51 H CA -0.922 54.836 56.048 -0.483 0.000 1.146 51 H CB 0.732 29.752 29.762 -1.236 0.000 1.859 51 H HN 0.442 nan 8.280 nan 0.000 0.548 52 S N 0.875 116.680 115.700 0.175 0.000 2.617 52 S HA 0.144 1.657 4.470 -4.927 0.000 0.259 52 S C -0.291 174.418 174.600 0.182 0.000 1.301 52 S CA -0.579 57.729 58.200 0.179 0.000 0.984 52 S CB 0.369 63.701 63.200 0.220 0.000 0.954 52 S HN 0.684 nan 8.310 nan 0.000 0.572 53 D N 0.680 121.149 120.400 0.114 0.000 2.302 53 D HA 0.222 1.906 4.640 -4.927 0.000 0.248 53 D C 0.001 176.346 176.300 0.076 0.000 1.094 53 D CA -0.413 53.642 54.000 0.092 0.000 0.897 53 D CB 0.791 41.619 40.800 0.047 0.000 1.200 53 D HN 0.484 nan 8.370 nan 0.000 0.429 54 L N 1.812 123.071 121.223 0.061 0.000 2.559 54 L HA 0.056 1.439 4.340 -4.927 0.000 0.274 54 L C 0.216 177.068 176.870 -0.030 0.000 1.205 54 L CA 1.036 55.884 54.840 0.013 0.000 0.907 54 L CB 0.268 42.324 42.059 -0.005 0.000 1.153 54 L HN 0.253 nan 8.230 nan 0.000 0.490 55 S N 3.592 119.170 115.700 -0.203 0.000 2.806 55 S HA 0.894 2.407 4.470 -4.927 0.000 0.306 55 S C -1.120 173.220 174.600 -0.432 0.000 1.167 55 S CA -0.477 57.484 58.200 -0.397 0.000 0.847 55 S CB 0.941 63.845 63.200 -0.493 0.000 1.216 55 S HN 0.503 nan 8.310 nan 0.000 0.532 56 F N -0.954 118.818 119.950 -0.297 0.000 2.662 56 F HA 0.805 2.393 4.527 -4.898 0.000 0.312 56 F C -0.143 175.686 175.800 0.049 0.000 1.113 56 F CA -0.962 56.904 58.000 -0.223 0.000 0.951 56 F CB 0.798 39.597 39.000 -0.335 0.000 1.344 56 F HN 0.382 nan 8.300 nan 0.000 0.462 57 S N 0.336 116.222 115.700 0.310 0.000 2.694 57 S HA 0.309 1.823 4.470 -4.927 0.000 0.278 57 S C 0.991 175.594 174.600 0.005 0.000 1.152 57 S CA -0.775 57.529 58.200 0.174 0.000 1.010 57 S CB 1.118 64.390 63.200 0.120 0.000 1.104 57 S HN 0.702 nan 8.310 nan 0.000 0.547 58 K N 1.158 121.497 120.400 -0.101 0.000 2.063 58 K HA -0.159 1.204 4.320 -4.927 0.000 0.208 58 K C 1.109 177.429 176.600 -0.467 0.000 1.048 58 K CA 1.753 57.885 56.287 -0.258 0.000 0.928 58 K CB -0.355 32.042 32.500 -0.171 0.000 0.713 58 K HN 0.628 nan 8.250 nan 0.000 0.442 59 D N -1.220 119.005 120.400 -0.293 0.000 2.352 59 D HA -0.147 1.537 4.640 -4.927 0.000 0.232 59 D C -0.141 176.040 176.300 -0.199 0.000 1.055 59 D CA 0.110 53.954 54.000 -0.261 0.000 0.891 59 D CB -0.478 40.275 40.800 -0.078 0.000 0.897 59 D HN 0.493 nan 8.370 nan 0.000 0.529 60 W N -0.089 121.166 121.300 -0.074 0.000 1.619 60 W HA -0.270 1.436 4.660 -4.922 0.000 0.250 60 W C 0.197 176.498 176.519 -0.363 0.000 1.014 60 W CA 0.386 57.559 57.345 -0.288 0.000 0.427 60 W CB -2.436 26.808 29.460 -0.361 0.000 2.027 60 W HN 0.141 nan 8.180 nan 0.000 1.216 61 S N 0.566 116.243 115.700 -0.038 0.000 2.601 61 S HA 0.698 2.211 4.470 -4.927 0.000 0.271 61 S C -0.296 174.108 174.600 -0.326 0.000 1.305 61 S CA -0.697 57.419 58.200 -0.140 0.000 1.022 61 S CB 1.037 64.234 63.200 -0.005 0.000 0.940 61 S HN 0.063 nan 8.310 nan 0.000 0.525 62 F N 0.888 120.580 119.950 -0.429 0.000 2.378 62 F HA 0.590 2.147 4.527 -4.950 0.000 0.325 62 F C 0.076 175.497 175.800 -0.631 0.000 1.097 62 F CA -0.841 56.785 58.000 -0.623 0.000 1.079 62 F CB 0.780 39.260 39.000 -0.866 0.000 1.240 62 F HN 0.738 nan 8.300 nan 0.000 0.519 63 Y N -0.361 119.926 120.300 -0.021 0.000 2.504 63 Y HA 0.854 5.461 4.550 0.095 0.000 0.344 63 Y C -1.911 174.140 175.900 0.252 0.000 1.023 63 Y CA -1.824 56.324 58.100 0.081 0.000 1.020 63 Y CB 1.066 39.575 38.460 0.081 0.000 1.282 63 Y HN 0.505 nan 8.280 nan 0.000 0.454 64 L N 3.200 124.722 121.223 0.499 0.000 2.415 64 L HA 0.576 1.960 4.340 -4.927 0.000 0.256 64 L C -1.718 175.502 176.870 0.583 0.000 1.010 64 L CA -1.229 53.895 54.840 0.473 0.000 0.826 64 L CB 2.696 45.007 42.059 0.421 0.000 1.405 64 L HN 0.709 nan 8.230 nan 0.000 0.410 65 L N 1.388 122.904 121.223 0.488 0.000 2.319 65 L HA 0.536 1.920 4.340 -4.927 0.000 0.281 65 L C -1.299 175.807 176.870 0.393 0.000 1.005 65 L CA -0.026 55.120 54.840 0.509 0.000 0.828 65 L CB 0.980 43.275 42.059 0.393 0.000 1.227 65 L HN 0.224 nan 8.230 nan 0.000 0.415 66 Y N 5.167 125.636 120.300 0.283 0.000 2.352 66 Y HA 0.623 2.213 4.550 -4.933 0.000 0.326 66 Y C -0.429 175.583 175.900 0.187 0.000 1.166 66 Y CA -0.238 57.966 58.100 0.172 0.000 1.182 66 Y CB 1.400 39.902 38.460 0.070 0.000 1.216 66 Y HN 0.587 nan 8.280 nan 0.000 0.474 67 Y N -1.374 119.012 120.300 0.143 0.000 2.624 67 Y HA 0.754 2.344 4.550 -4.933 0.000 0.334 67 Y C -1.115 174.843 175.900 0.098 0.000 1.155 67 Y CA -1.172 56.981 58.100 0.088 0.000 1.046 67 Y CB 1.836 40.360 38.460 0.106 0.000 1.316 67 Y HN 0.555 nan 8.280 nan 0.000 0.457 68 T N 1.080 115.729 114.554 0.159 0.000 2.942 68 T HA 0.300 1.693 4.350 -4.927 0.000 0.327 68 T C -1.712 172.829 174.700 -0.265 0.000 1.360 68 T CA -0.712 61.355 62.100 -0.054 0.000 1.055 68 T CB 1.545 70.340 68.868 -0.122 0.000 1.261 68 T HN 0.808 nan 8.240 nan 0.000 0.485 69 E N 2.209 122.130 120.200 -0.465 0.000 2.338 69 E HA 0.531 1.924 4.350 -4.927 0.000 0.272 69 E C -0.741 175.744 176.600 -0.192 0.000 1.029 69 E CA -0.225 55.753 56.400 -0.703 0.000 0.872 69 E CB 0.585 29.931 29.700 -0.590 0.000 1.015 69 E HN 0.415 nan 8.360 nan 0.000 0.417 70 F N -0.859 118.839 119.950 -0.420 0.000 2.678 70 F HA 0.414 1.986 4.527 -4.925 0.000 0.308 70 F C -1.232 174.428 175.800 -0.233 0.000 1.118 70 F CA -1.265 56.547 58.000 -0.314 0.000 0.959 70 F CB 1.191 39.910 39.000 -0.469 0.000 1.305 70 F HN 0.079 nan 8.300 nan 0.000 0.443 71 T N 4.440 118.724 114.554 -0.450 0.000 3.042 71 T HA 0.450 1.843 4.350 -4.927 0.000 0.356 71 T C -2.731 171.670 174.700 -0.498 0.000 1.233 71 T CA -1.134 60.694 62.100 -0.454 0.000 1.038 71 T CB 0.611 69.367 68.868 -0.186 0.000 1.089 71 T HN 0.356 nan 8.240 nan 0.000 0.531 72 P HA 0.215 nan 4.420 nan 0.000 0.266 72 P C -0.104 177.174 177.300 -0.036 0.000 1.193 72 P CA 0.056 62.941 63.100 -0.357 0.000 0.770 72 P CB 0.557 32.129 31.700 -0.213 0.000 0.836 73 T N 0.264 114.902 114.554 0.139 0.000 2.896 73 T HA 0.132 1.525 4.350 -4.927 0.000 0.297 73 T C 0.979 175.766 174.700 0.145 0.000 1.108 73 T CA -0.483 61.686 62.100 0.114 0.000 1.004 73 T CB 1.465 70.401 68.868 0.113 0.000 1.159 73 T HN 0.449 nan 8.240 nan 0.000 0.499 74 E N 1.452 121.707 120.200 0.092 0.000 2.038 74 E HA -0.169 1.225 4.350 -4.927 0.000 0.195 74 E C 1.888 178.543 176.600 0.092 0.000 1.000 74 E CA 1.473 57.921 56.400 0.081 0.000 0.803 74 E CB 0.041 29.770 29.700 0.049 0.000 0.750 74 E HN 0.498 nan 8.360 nan 0.000 0.448 75 K N 0.643 121.091 120.400 0.080 0.000 2.001 75 K HA -0.101 1.262 4.320 -4.927 0.000 0.208 75 K C 0.028 176.676 176.600 0.080 0.000 1.048 75 K CA 0.985 57.312 56.287 0.066 0.000 0.932 75 K CB -0.186 32.341 32.500 0.044 0.000 0.715 75 K HN 0.068 nan 8.250 nan 0.000 0.437 76 D N 2.559 123.019 120.400 0.101 0.000 2.525 76 D HA -0.031 1.653 4.640 -4.927 0.000 0.235 76 D C -0.521 175.837 176.300 0.096 0.000 1.137 76 D CA 0.852 54.885 54.000 0.054 0.000 0.868 76 D CB 0.728 41.579 40.800 0.086 0.000 1.180 76 D HN 0.239 nan 8.370 nan 0.000 0.465 77 E N 1.420 121.584 120.200 -0.061 0.000 2.158 77 E HA 0.321 1.715 4.350 -4.927 0.000 0.271 77 E C -0.803 175.701 176.600 -0.160 0.000 0.911 77 E CA -0.627 55.791 56.400 0.029 0.000 0.767 77 E CB 1.248 30.965 29.700 0.028 0.000 1.120 77 E HN 0.334 nan 8.360 nan 0.000 0.405 78 Y N 0.917 121.373 120.300 0.259 0.000 2.487 78 Y HA 0.706 2.300 4.550 -4.926 0.000 0.337 78 Y C 0.210 176.207 175.900 0.162 0.000 1.076 78 Y CA -0.686 57.504 58.100 0.151 0.000 1.115 78 Y CB 2.126 40.603 38.460 0.028 0.000 1.235 78 Y HN 0.605 nan 8.280 nan 0.000 0.468 79 A N 0.492 123.438 122.820 0.211 0.000 2.602 79 A HA 0.679 2.043 4.320 -4.927 0.000 0.290 79 A C -1.880 175.751 177.584 0.079 0.000 1.114 79 A CA -0.724 51.401 52.037 0.147 0.000 0.683 79 A CB 1.144 20.199 19.000 0.091 0.000 1.281 79 A HN 0.806 nan 8.150 nan 0.000 0.416 80 c N 0.656 119.291 118.600 0.058 0.000 2.345 80 c HA 0.798 2.412 4.570 -4.927 0.000 0.323 80 c C 0.030 174.108 174.090 -0.019 0.000 1.276 80 c CA -0.452 55.880 56.329 0.006 0.000 1.543 80 c CB 0.158 42.676 42.510 0.013 0.000 2.211 80 c HN 0.842 nan 8.230 nan 0.000 0.493 81 R N 4.709 125.176 120.500 -0.055 0.000 2.295 81 R HA 0.750 2.134 4.340 -4.927 0.000 0.324 81 R C -1.519 174.714 176.300 -0.112 0.000 0.968 81 R CA -0.287 55.775 56.100 -0.063 0.000 0.837 81 R CB 1.191 31.460 30.300 -0.052 0.000 1.133 81 R HN 0.658 nan 8.270 nan 0.000 0.450 82 V N 4.264 124.116 119.914 -0.103 0.000 2.540 82 V HA 0.386 1.550 4.120 -4.927 0.000 0.302 82 V C -0.683 175.348 176.094 -0.105 0.000 1.035 82 V CA -0.953 61.260 62.300 -0.145 0.000 0.873 82 V CB 1.892 33.616 31.823 -0.164 0.000 0.992 82 V HN 0.735 nan 8.190 nan 0.000 0.428 83 N N 2.414 121.046 118.700 -0.114 0.000 2.258 83 N HA 0.533 2.317 4.740 -4.927 0.000 0.299 83 N C -1.301 174.197 175.510 -0.020 0.000 1.047 83 N CA -0.428 52.586 53.050 -0.060 0.000 0.814 83 N CB 1.600 40.051 38.487 -0.060 0.000 1.413 83 N HN 0.895 nan 8.380 nan 0.000 0.478 84 H N 1.786 120.789 119.070 -0.112 0.000 3.042 84 H HA 0.193 1.795 4.556 -4.923 0.000 0.346 84 H C 0.672 175.977 175.328 -0.039 0.000 1.294 84 H CA -0.465 55.525 56.048 -0.098 0.000 1.141 84 H CB 1.431 31.109 29.762 -0.141 0.000 1.872 84 H HN 0.235 nan 8.280 nan 0.000 0.541 85 V N 1.134 120.816 119.914 -0.387 0.000 2.317 85 V HA -0.270 0.894 4.120 -4.927 0.000 0.251 85 V C 2.263 178.353 176.094 -0.007 0.000 1.065 85 V CA 2.573 64.764 62.300 -0.182 0.000 1.049 85 V CB -1.858 29.853 31.823 -0.187 0.000 0.651 85 V HN 0.861 nan 8.190 nan 0.000 0.450 86 T N -1.825 112.816 114.554 0.144 0.000 3.098 86 T HA 0.120 1.514 4.350 -4.927 0.000 0.266 86 T C 0.473 175.235 174.700 0.104 0.000 1.145 86 T CA 0.573 62.772 62.100 0.164 0.000 1.092 86 T CB -0.734 68.290 68.868 0.260 0.000 0.908 86 T HN 0.426 nan 8.240 nan 0.000 0.526 87 L N 1.788 123.060 121.223 0.080 0.000 2.313 87 L HA 0.385 1.768 4.340 -4.927 0.000 0.283 87 L C 1.393 178.275 176.870 0.020 0.000 1.013 87 L CA -0.809 54.057 54.840 0.044 0.000 0.816 87 L CB 1.913 43.993 42.059 0.034 0.000 1.236 87 L HN 0.086 nan 8.230 nan 0.000 0.419 88 S N 1.770 117.479 115.700 0.015 0.000 2.368 88 S HA -0.131 1.383 4.470 -4.927 0.000 0.225 88 S C 0.468 175.069 174.600 0.000 0.000 1.030 88 S CA 0.716 58.920 58.200 0.007 0.000 0.999 88 S CB -0.319 62.886 63.200 0.007 0.000 0.844 88 S HN 0.759 nan 8.310 nan 0.000 0.459 89 Q N 0.149 119.950 119.800 0.000 0.000 2.501 89 Q HA 0.551 1.935 4.340 -4.927 0.000 0.288 89 Q C -3.549 172.446 176.000 -0.009 0.000 1.051 89 Q CA -2.743 53.056 55.803 -0.006 0.000 0.788 89 Q CB 0.597 29.331 28.738 -0.005 0.000 1.469 89 Q HN -0.113 nan 8.270 nan 0.000 0.416 90 P HA -0.018 nan 4.420 nan 0.000 0.260 90 P C -0.941 176.348 177.300 -0.018 0.000 1.185 90 P CA 0.171 63.257 63.100 -0.024 0.000 0.763 90 P CB 0.317 31.999 31.700 -0.030 0.000 0.776 91 K N 4.175 124.562 120.400 -0.021 0.000 2.218 91 K HA 0.406 1.770 4.320 -4.927 0.000 0.276 91 K C -0.621 175.971 176.600 -0.013 0.000 1.022 91 K CA -0.165 56.115 56.287 -0.012 0.000 0.946 91 K CB 0.127 32.620 32.500 -0.011 0.000 1.000 91 K HN 0.347 nan 8.250 nan 0.000 0.468 92 I N 4.163 124.734 120.570 0.001 0.000 2.466 92 I HA 0.294 1.508 4.170 -4.927 0.000 0.289 92 I C -0.998 175.136 176.117 0.029 0.000 1.026 92 I CA -1.264 60.041 61.300 0.009 0.000 1.078 92 I CB 2.070 40.076 38.000 0.010 0.000 1.249 92 I HN 0.158 nan 8.210 nan 0.000 0.429 93 V N 6.259 126.199 119.914 0.044 0.000 2.444 93 V HA 0.349 1.512 4.120 -4.927 0.000 0.294 93 V C -0.125 176.034 176.094 0.108 0.000 1.022 93 V CA -0.897 61.445 62.300 0.071 0.000 0.850 93 V CB 1.740 33.610 31.823 0.079 0.000 0.992 93 V HN 0.637 nan 8.190 nan 0.000 0.426 94 K N 3.305 123.776 120.400 0.118 0.000 2.174 94 K HA 0.291 1.654 4.320 -4.927 0.000 0.275 94 K C -0.518 176.228 176.600 0.244 0.000 1.015 94 K CA -0.442 55.944 56.287 0.165 0.000 0.933 94 K CB 1.250 33.823 32.500 0.121 0.000 1.025 94 K HN 0.662 nan 8.250 nan 0.000 0.463 95 W N 3.616 124.986 121.300 0.115 0.000 2.181 95 W HA 0.013 1.715 4.660 -4.930 0.000 0.335 95 W C -0.349 176.249 176.519 0.130 0.000 1.310 95 W CA 0.317 57.743 57.345 0.135 0.000 1.226 95 W CB 0.494 30.058 29.460 0.174 0.000 1.155 95 W HN 0.466 nan 8.180 nan 0.000 0.565 96 D N 5.626 125.804 120.400 -0.371 0.000 2.476 96 D HA 0.175 1.858 4.640 -4.927 0.000 0.251 96 D C 1.102 176.949 176.300 -0.755 0.000 1.291 96 D CA -0.397 53.329 54.000 -0.456 0.000 0.939 96 D CB 1.053 41.754 40.800 -0.164 0.000 1.221 96 D HN 0.601 nan 8.370 nan 0.000 0.567 97 R N 2.290 122.153 120.500 -1.061 0.000 2.140 97 R HA -0.201 1.183 4.340 -4.927 0.000 0.250 97 R C 0.552 176.721 176.300 -0.218 0.000 1.150 97 R CA 1.653 57.327 56.100 -0.710 0.000 0.966 97 R CB -0.257 29.792 30.300 -0.418 0.000 0.869 97 R HN 0.444 nan 8.270 nan 0.000 0.445 98 D N 0.241 120.533 120.400 -0.181 0.000 2.183 98 D HA -0.034 1.650 4.640 -4.927 0.000 0.203 98 D C 1.247 177.529 176.300 -0.030 0.000 0.969 98 D CA 0.825 54.785 54.000 -0.067 0.000 0.842 98 D CB -0.049 40.717 40.800 -0.057 0.000 0.957 98 D HN 0.079 nan 8.370 nan 0.000 0.484 99 M N 0.000 119.574 119.600 -0.044 0.000 2.572 99 M HA 0.000 1.524 4.480 -4.927 0.000 0.227 99 M CA 0.000 55.313 55.300 0.022 0.000 0.988 99 M CB 0.000 32.618 32.600 0.030 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411