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 1m5u_1_A DATA FIRST_RESID 2 DATA SEQUENCE TKKVLIVEDN ELNMKLFHDL LEAQGYETLQ TREGLSALSI ARENKPDLIL DATA SEQUENCE MDIQLPEISG LEVTKWLKED DDLAHIPVVA VTAXXXXXXX XXIRXGGCEA DATA SEQUENCE YISKPISVVH FLETIKRLLE RQP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.735 174.700 0.059 0.000 1.109 2 T CA 0.000 62.143 62.100 0.071 0.000 1.349 2 T CB 0.000 68.916 68.868 0.080 0.000 0.612 3 K N 2.416 122.856 120.400 0.067 0.000 2.401 3 K HA 0.333 4.662 4.320 0.015 0.000 0.278 3 K C -0.094 176.484 176.600 -0.036 0.000 1.018 3 K CA 0.022 56.277 56.287 -0.054 0.000 0.981 3 K CB 0.642 32.975 32.500 -0.277 0.000 0.933 3 K HN 0.475 nan 8.250 nan 0.000 0.477 4 K N 1.550 121.914 120.400 -0.060 0.000 2.323 4 K HA 0.381 4.710 4.320 0.015 0.000 0.259 4 K C -0.841 175.722 176.600 -0.061 0.000 0.947 4 K CA -0.759 55.514 56.287 -0.023 0.000 0.819 4 K CB 1.903 34.404 32.500 0.002 0.000 1.109 4 K HN 0.163 nan 8.250 nan 0.000 0.429 5 V N 4.101 123.996 119.914 -0.032 0.000 2.417 5 V HA 0.262 4.391 4.120 0.015 0.000 0.291 5 V C -0.739 175.362 176.094 0.012 0.000 1.024 5 V CA -1.004 61.270 62.300 -0.043 0.000 0.861 5 V CB 1.468 33.261 31.823 -0.049 0.000 0.985 5 V HN 0.542 nan 8.190 nan 0.000 0.436 6 L N 7.306 128.527 121.223 -0.003 0.000 2.260 6 L HA 0.574 4.923 4.340 0.015 0.000 0.289 6 L C -0.379 176.513 176.870 0.037 0.000 1.057 6 L CA 0.333 55.187 54.840 0.022 0.000 0.811 6 L CB 0.489 42.550 42.059 0.003 0.000 1.184 6 L HN 0.520 nan 8.230 nan 0.000 0.429 7 I N 6.005 126.624 120.570 0.082 0.000 2.315 7 I HA 0.318 4.497 4.170 0.015 0.000 0.291 7 I C -0.553 175.632 176.117 0.114 0.000 1.006 7 I CA -0.740 60.632 61.300 0.121 0.000 1.265 7 I CB 1.489 39.616 38.000 0.212 0.000 1.387 7 I HN 0.262 nan 8.210 nan 0.000 0.475 8 V N 5.437 125.415 119.914 0.107 0.000 2.293 8 V HA 0.432 4.561 4.120 0.015 0.000 0.275 8 V C -0.389 175.784 176.094 0.131 0.000 1.021 8 V CA -0.379 61.979 62.300 0.096 0.000 0.815 8 V CB 0.844 32.708 31.823 0.069 0.000 1.025 8 V HN 0.728 nan 8.190 nan 0.000 0.448 9 E N 3.208 123.489 120.200 0.135 0.000 2.307 9 E HA 0.271 4.630 4.350 0.015 0.000 0.280 9 E C 0.392 177.042 176.600 0.084 0.000 0.900 9 E CA -0.433 56.055 56.400 0.147 0.000 0.790 9 E CB 1.634 31.478 29.700 0.240 0.000 1.261 9 E HN 0.594 nan 8.360 nan 0.000 0.405 10 D N 3.059 123.498 120.400 0.064 0.000 2.234 10 D HA -0.126 4.523 4.640 0.015 0.000 0.205 10 D C -0.017 176.293 176.300 0.016 0.000 0.962 10 D CA 0.114 54.136 54.000 0.037 0.000 0.855 10 D CB 0.075 40.896 40.800 0.035 0.000 0.951 10 D HN 0.349 nan 8.370 nan 0.000 0.500 11 N N 1.543 120.248 118.700 0.008 0.000 2.442 11 N HA -0.068 4.681 4.740 0.015 0.000 0.265 11 N C 0.822 176.302 175.510 -0.049 0.000 1.138 11 N CA 0.021 53.057 53.050 -0.024 0.000 0.956 11 N CB 1.626 40.091 38.487 -0.037 0.000 1.067 11 N HN 0.176 nan 8.380 nan 0.000 0.474 12 E N 3.825 123.998 120.200 -0.045 0.000 2.085 12 E HA -0.190 4.169 4.350 0.015 0.000 0.194 12 E C 1.526 178.074 176.600 -0.086 0.000 0.994 12 E CA 1.167 57.535 56.400 -0.053 0.000 0.801 12 E CB 0.177 29.852 29.700 -0.041 0.000 0.743 12 E HN 0.691 nan 8.360 nan 0.000 0.453 13 L N 0.859 122.023 121.223 -0.100 0.000 2.046 13 L HA -0.202 4.148 4.340 0.015 0.000 0.208 13 L C 2.318 179.047 176.870 -0.236 0.000 1.077 13 L CA 0.948 55.709 54.840 -0.132 0.000 0.747 13 L CB -0.487 41.506 42.059 -0.111 0.000 0.896 13 L HN 0.168 nan 8.230 nan 0.000 0.432 14 N N -0.204 118.313 118.700 -0.306 0.000 2.142 14 N HA -0.194 4.556 4.740 0.015 0.000 0.186 14 N C 1.801 176.856 175.510 -0.759 0.000 1.023 14 N CA 1.276 53.933 53.050 -0.655 0.000 0.852 14 N CB -0.256 37.913 38.487 -0.531 0.000 0.998 14 N HN 0.208 nan 8.380 nan 0.000 0.424 15 M N 1.609 121.036 119.600 -0.289 0.000 2.117 15 M HA -0.085 4.405 4.480 0.015 0.000 0.262 15 M C 1.628 177.916 176.300 -0.020 0.000 1.065 15 M CA 1.624 56.888 55.300 -0.061 0.000 1.114 15 M CB -0.095 32.509 32.600 0.008 0.000 1.361 15 M HN -0.080 nan 8.290 nan 0.000 0.408 16 K N -0.578 119.778 120.400 -0.073 0.000 2.057 16 K HA -0.137 4.193 4.320 0.015 0.000 0.206 16 K C 1.899 178.506 176.600 0.011 0.000 1.050 16 K CA 1.472 57.759 56.287 -0.001 0.000 0.935 16 K CB -0.571 31.909 32.500 -0.034 0.000 0.715 16 K HN 0.317 nan 8.250 nan 0.000 0.439 17 L N 0.650 121.783 121.223 -0.149 0.000 2.017 17 L HA -0.142 4.207 4.340 0.015 0.000 0.208 17 L C 1.872 178.720 176.870 -0.037 0.000 1.073 17 L CA 1.777 56.521 54.840 -0.160 0.000 0.745 17 L CB -0.560 41.306 42.059 -0.322 0.000 0.894 17 L HN 0.006 nan 8.230 nan 0.000 0.432 18 F N -0.285 119.632 119.950 -0.054 0.000 2.134 18 F HA -0.209 4.325 4.527 0.013 0.000 0.299 18 F C 2.797 178.678 175.800 0.136 0.000 1.097 18 F CA 1.561 59.570 58.000 0.014 0.000 1.264 18 F CB -1.577 37.499 39.000 0.126 0.000 1.001 18 F HN 0.414 nan 8.300 nan 0.000 0.479 19 H N 0.521 119.735 119.070 0.240 0.000 2.321 19 H HA -0.133 4.433 4.556 0.016 0.000 0.300 19 H C 1.419 176.826 175.328 0.132 0.000 1.087 19 H CA 1.976 58.126 56.048 0.171 0.000 1.319 19 H CB -0.237 29.588 29.762 0.106 0.000 1.379 19 H HN 0.111 nan 8.280 nan 0.000 0.501 20 D N 0.925 121.325 120.400 -0.001 0.000 2.117 20 D HA -0.122 4.527 4.640 0.015 0.000 0.197 20 D C 2.677 178.942 176.300 -0.059 0.000 0.987 20 D CA 0.818 54.781 54.000 -0.063 0.000 0.829 20 D CB -0.338 40.494 40.800 0.054 0.000 0.961 20 D HN 0.386 nan 8.370 nan 0.000 0.460 21 L N 0.091 121.335 121.223 0.036 0.000 2.046 21 L HA -0.119 4.230 4.340 0.015 0.000 0.208 21 L C 2.525 179.462 176.870 0.112 0.000 1.077 21 L CA 0.672 55.573 54.840 0.101 0.000 0.747 21 L CB -0.300 41.874 42.059 0.192 0.000 0.896 21 L HN 0.043 nan 8.230 nan 0.000 0.432 22 L N -0.581 120.730 121.223 0.147 0.000 2.072 22 L HA -0.176 4.173 4.340 0.015 0.000 0.205 22 L C 2.587 179.441 176.870 -0.026 0.000 1.079 22 L CA 1.104 56.036 54.840 0.153 0.000 0.752 22 L CB -0.420 41.786 42.059 0.245 0.000 0.906 22 L HN 0.314 nan 8.230 nan 0.000 0.436 23 E N 0.674 120.781 120.200 -0.155 0.000 2.110 23 E HA -0.222 4.137 4.350 0.015 0.000 0.193 23 E C 2.163 178.674 176.600 -0.148 0.000 0.988 23 E CA 1.070 57.360 56.400 -0.183 0.000 0.804 23 E CB 0.030 29.527 29.700 -0.338 0.000 0.745 23 E HN 0.437 nan 8.360 nan 0.000 0.458 24 A N 0.543 123.286 122.820 -0.129 0.000 2.125 24 A HA -0.142 4.187 4.320 0.015 0.000 0.219 24 A C 1.913 179.403 177.584 -0.156 0.000 1.156 24 A CA 0.949 52.924 52.037 -0.104 0.000 0.671 24 A CB -0.143 18.821 19.000 -0.060 0.000 0.794 24 A HN 0.229 nan 8.150 nan 0.000 0.459 25 Q N -1.645 117.997 119.800 -0.263 0.000 2.360 25 Q HA 0.175 4.525 4.340 0.015 0.000 0.202 25 Q C 1.185 176.820 176.000 -0.608 0.000 0.915 25 Q CA 0.763 56.286 55.803 -0.466 0.000 0.943 25 Q CB 0.356 28.676 28.738 -0.697 0.000 1.064 25 Q HN 0.954 nan 8.270 nan 0.000 0.511 26 G N 0.293 108.864 108.800 -0.382 0.000 2.157 26 G HA2 -0.269 3.700 3.960 0.015 0.000 0.239 26 G HA3 -0.269 3.700 3.960 0.015 0.000 0.239 26 G C -0.148 174.689 174.900 -0.104 0.000 0.982 26 G CA -0.196 44.769 45.100 -0.225 0.000 0.650 26 G HN 0.364 nan 8.290 nan 0.000 0.527 27 Y N 0.682 120.974 120.300 -0.014 0.000 2.307 27 Y HA 0.565 5.123 4.550 0.014 0.000 0.324 27 Y C 1.020 176.920 175.900 0.000 0.000 1.238 27 Y CA -0.927 57.167 58.100 -0.009 0.000 1.280 27 Y CB 0.832 39.283 38.460 -0.015 0.000 1.248 27 Y HN 0.152 nan 8.280 nan 0.000 0.508 28 E N 0.784 121.100 120.200 0.193 0.000 2.283 28 E HA 0.346 4.705 4.350 0.015 0.000 0.267 28 E C -0.629 176.048 176.600 0.129 0.000 1.045 28 E CA -0.621 55.856 56.400 0.128 0.000 0.884 28 E CB 1.537 31.293 29.700 0.093 0.000 1.106 28 E HN 0.636 nan 8.360 nan 0.000 0.408 29 T N -0.867 113.771 114.554 0.140 0.000 2.906 29 T HA 0.661 5.020 4.350 0.015 0.000 0.295 29 T C -0.704 174.066 174.700 0.117 0.000 1.075 29 T CA -0.905 61.281 62.100 0.143 0.000 1.005 29 T CB 0.728 69.730 68.868 0.224 0.000 1.136 29 T HN 0.248 nan 8.240 nan 0.000 0.498 30 L N 1.164 122.443 121.223 0.092 0.000 2.362 30 L HA 0.630 4.979 4.340 0.015 0.000 0.271 30 L C -0.469 176.447 176.870 0.077 0.000 1.002 30 L CA -0.911 53.969 54.840 0.067 0.000 0.818 30 L CB 2.244 44.328 42.059 0.041 0.000 1.298 30 L HN 0.730 nan 8.230 nan 0.000 0.420 31 Q N 1.116 120.954 119.800 0.063 0.000 2.372 31 Q HA 0.724 5.073 4.340 0.015 0.000 0.273 31 Q C -0.980 175.047 176.000 0.046 0.000 1.078 31 Q CA -0.614 55.229 55.803 0.066 0.000 0.806 31 Q CB 3.166 31.941 28.738 0.061 0.000 1.332 31 Q HN 0.542 nan 8.270 nan 0.000 0.435 32 T N -0.145 114.440 114.554 0.053 0.000 2.886 32 T HA 0.358 4.717 4.350 0.015 0.000 0.330 32 T C -0.687 174.042 174.700 0.048 0.000 1.488 32 T CA -0.478 61.645 62.100 0.040 0.000 1.054 32 T CB 1.187 70.074 68.868 0.031 0.000 1.348 32 T HN 0.658 nan 8.240 nan 0.000 0.489 33 R N 1.025 121.548 120.500 0.038 0.000 2.334 33 R HA 0.291 4.641 4.340 0.015 0.000 0.216 33 R C -0.031 176.294 176.300 0.042 0.000 0.905 33 R CA 0.125 56.250 56.100 0.041 0.000 1.064 33 R CB 0.534 30.852 30.300 0.029 0.000 1.046 33 R HN 0.550 nan 8.270 nan 0.000 0.508 34 E N -0.582 119.641 120.200 0.038 0.000 2.222 34 E HA 0.246 4.605 4.350 0.015 0.000 0.267 34 E C 0.291 176.919 176.600 0.046 0.000 0.884 34 E CA -0.575 55.849 56.400 0.040 0.000 0.764 34 E CB 1.863 31.581 29.700 0.028 0.000 1.169 34 E HN 0.070 nan 8.360 nan 0.000 0.413 35 G N 2.329 111.167 108.800 0.063 0.000 2.446 35 G HA2 -0.237 3.732 3.960 0.015 0.000 0.217 35 G HA3 -0.237 3.732 3.960 0.015 0.000 0.217 35 G C 1.281 176.221 174.900 0.068 0.000 1.168 35 G CA 0.623 45.773 45.100 0.083 0.000 0.771 35 G HN 0.412 nan 8.290 nan 0.000 0.551 36 L N 0.672 121.924 121.223 0.047 0.000 2.046 36 L HA -0.084 4.265 4.340 0.015 0.000 0.208 36 L C 3.179 180.023 176.870 -0.043 0.000 1.077 36 L CA 1.225 56.049 54.840 -0.025 0.000 0.747 36 L CB -0.405 41.629 42.059 -0.041 0.000 0.896 36 L HN 0.174 nan 8.230 nan 0.000 0.432 37 S N -0.091 115.600 115.700 -0.015 0.000 2.399 37 S HA -0.154 4.325 4.470 0.015 0.000 0.231 37 S C 2.203 176.796 174.600 -0.012 0.000 1.022 37 S CA 1.083 59.273 58.200 -0.016 0.000 0.983 37 S CB -0.253 62.947 63.200 -0.001 0.000 0.803 37 S HN 0.497 nan 8.310 nan 0.000 0.480 38 A N 1.536 124.359 122.820 0.004 0.000 1.908 38 A HA -0.070 4.259 4.320 0.015 0.000 0.218 38 A C 2.088 179.667 177.584 -0.008 0.000 1.181 38 A CA 1.247 53.290 52.037 0.009 0.000 0.627 38 A CB -0.725 18.292 19.000 0.029 0.000 0.818 38 A HN 0.465 nan 8.150 nan 0.000 0.445 39 L N -0.468 120.740 121.223 -0.025 0.000 2.017 39 L HA -0.179 4.170 4.340 0.015 0.000 0.208 39 L C 2.913 179.747 176.870 -0.061 0.000 1.073 39 L CA 1.557 56.365 54.840 -0.053 0.000 0.745 39 L CB -0.504 41.482 42.059 -0.123 0.000 0.894 39 L HN 0.341 nan 8.230 nan 0.000 0.432 40 S N 0.159 115.821 115.700 -0.064 0.000 2.348 40 S HA -0.142 4.337 4.470 0.015 0.000 0.221 40 S C 1.975 176.555 174.600 -0.032 0.000 1.033 40 S CA 1.360 59.528 58.200 -0.054 0.000 1.010 40 S CB -0.341 62.828 63.200 -0.052 0.000 0.891 40 S HN 0.282 nan 8.310 nan 0.000 0.442 41 I N 1.857 122.414 120.570 -0.022 0.000 2.226 41 I HA -0.220 3.959 4.170 0.015 0.000 0.245 41 I C 2.726 178.837 176.117 -0.010 0.000 1.100 41 I CA 1.060 62.354 61.300 -0.010 0.000 1.374 41 I CB -0.548 37.451 38.000 -0.001 0.000 1.057 41 I HN 0.269 nan 8.210 nan 0.000 0.413 42 A N 0.934 123.745 122.820 -0.015 0.000 1.908 42 A HA -0.204 4.125 4.320 0.015 0.000 0.218 42 A C 2.406 179.982 177.584 -0.014 0.000 1.181 42 A CA 1.513 53.539 52.037 -0.018 0.000 0.627 42 A CB -0.543 18.442 19.000 -0.026 0.000 0.818 42 A HN 0.332 nan 8.150 nan 0.000 0.445 43 R N -1.014 119.475 120.500 -0.017 0.000 2.148 43 R HA -0.062 4.287 4.340 0.015 0.000 0.223 43 R C 2.069 178.366 176.300 -0.006 0.000 1.088 43 R CA 1.334 57.428 56.100 -0.011 0.000 0.985 43 R CB -0.144 30.142 30.300 -0.022 0.000 0.880 43 R HN 0.723 nan 8.270 nan 0.000 0.451 44 E N 0.236 120.431 120.200 -0.009 0.000 2.170 44 E HA -0.060 4.299 4.350 0.015 0.000 0.191 44 E C 0.519 177.120 176.600 0.001 0.000 0.981 44 E CA 0.803 57.200 56.400 -0.005 0.000 0.830 44 E CB 0.331 30.026 29.700 -0.008 0.000 0.775 44 E HN 0.288 nan 8.360 nan 0.000 0.470 45 N N -0.738 117.964 118.700 0.002 0.000 2.171 45 N HA 0.082 4.831 4.740 0.015 0.000 0.212 45 N C -0.781 174.734 175.510 0.009 0.000 1.184 45 N CA 0.687 53.741 53.050 0.007 0.000 0.888 45 N CB 1.345 39.837 38.487 0.008 0.000 1.038 45 N HN -0.004 nan 8.380 nan 0.000 0.517 46 K N 1.442 121.847 120.400 0.009 0.000 4.418 46 K HA -0.138 4.191 4.320 0.015 0.000 0.285 46 K C -2.495 174.108 176.600 0.004 0.000 0.874 46 K CA 0.929 57.225 56.287 0.016 0.000 0.844 46 K CB -2.715 29.808 32.500 0.038 0.000 1.691 46 K HN 0.349 nan 8.250 nan 0.000 0.433 47 P HA 0.254 nan 4.420 nan 0.000 0.272 47 P C -0.324 176.947 177.300 -0.049 0.000 1.240 47 P CA -0.100 62.982 63.100 -0.030 0.000 0.791 47 P CB 0.751 32.430 31.700 -0.035 0.000 0.978 48 D N -0.295 120.066 120.400 -0.065 0.000 2.333 48 D HA 0.140 4.789 4.640 0.015 0.000 0.208 48 D C 0.564 176.795 176.300 -0.116 0.000 0.984 48 D CA 0.796 54.748 54.000 -0.079 0.000 0.873 48 D CB 0.567 41.309 40.800 -0.096 0.000 0.935 48 D HN 0.228 nan 8.370 nan 0.000 0.521 49 L N 0.184 121.332 121.223 -0.125 0.000 2.556 49 L HA 0.380 4.729 4.340 0.015 0.000 0.257 49 L C -1.938 174.866 176.870 -0.110 0.000 0.955 49 L CA -0.605 54.154 54.840 -0.135 0.000 0.850 49 L CB 2.555 44.510 42.059 -0.174 0.000 1.398 49 L HN -0.302 nan 8.230 nan 0.000 0.412 50 I N 4.402 124.912 120.570 -0.101 0.000 2.389 50 I HA 0.341 4.520 4.170 0.015 0.000 0.288 50 I C -1.100 174.972 176.117 -0.075 0.000 0.999 50 I CA -0.641 60.617 61.300 -0.069 0.000 1.129 50 I CB 1.881 39.849 38.000 -0.054 0.000 1.288 50 I HN 0.356 nan 8.210 nan 0.000 0.444 51 L N 8.289 129.475 121.223 -0.063 0.000 2.262 51 L HA 0.577 4.926 4.340 0.015 0.000 0.288 51 L C -0.683 176.171 176.870 -0.026 0.000 1.035 51 L CA -0.021 54.768 54.840 -0.084 0.000 0.820 51 L CB 1.030 43.019 42.059 -0.116 0.000 1.204 51 L HN 0.660 nan 8.230 nan 0.000 0.424 52 M N 4.381 123.970 119.600 -0.019 0.000 2.259 52 M HA 0.360 4.849 4.480 0.015 0.000 0.304 52 M C -1.095 175.234 176.300 0.048 0.000 1.019 52 M CA -0.550 54.766 55.300 0.028 0.000 0.922 52 M CB 1.390 34.006 32.600 0.027 0.000 1.600 52 M HN 0.568 nan 8.290 nan 0.000 0.433 53 D N 4.263 124.718 120.400 0.092 0.000 2.383 53 D HA 0.069 4.718 4.640 0.015 0.000 0.252 53 D C 0.975 177.319 176.300 0.074 0.000 1.166 53 D CA 0.013 54.078 54.000 0.109 0.000 0.879 53 D CB 0.898 41.785 40.800 0.145 0.000 1.164 53 D HN 0.604 nan 8.370 nan 0.000 0.462 54 I N 2.896 123.503 120.570 0.062 0.000 2.353 54 I HA -0.194 3.985 4.170 0.015 0.000 0.248 54 I C 1.265 177.409 176.117 0.044 0.000 1.119 54 I CA 1.049 62.376 61.300 0.045 0.000 1.417 54 I CB -0.730 37.291 38.000 0.035 0.000 1.078 54 I HN 0.419 nan 8.210 nan 0.000 0.421 55 Q N 1.314 121.144 119.800 0.050 0.000 2.938 55 Q HA 0.285 4.634 4.340 0.015 0.000 0.343 55 Q C -0.242 175.785 176.000 0.046 0.000 1.185 55 Q CA 0.053 55.882 55.803 0.043 0.000 0.939 55 Q CB -0.462 28.301 28.738 0.041 0.000 1.480 55 Q HN 0.370 nan 8.270 nan 0.000 0.442 56 L N 1.629 122.881 121.223 0.048 0.000 2.439 56 L HA 0.128 4.477 4.340 0.015 0.000 0.269 56 L C -0.857 176.036 176.870 0.039 0.000 1.179 56 L CA -1.319 53.551 54.840 0.049 0.000 0.828 56 L CB 0.409 42.502 42.059 0.055 0.000 1.106 56 L HN 0.253 nan 8.230 nan 0.000 0.467 57 P HA -0.177 nan 4.420 nan 0.000 0.218 57 P C 0.708 178.025 177.300 0.029 0.000 1.149 57 P CA 1.260 64.377 63.100 0.028 0.000 0.817 57 P CB 0.188 31.902 31.700 0.024 0.000 0.785 58 E N -0.036 120.186 120.200 0.036 0.000 2.415 58 E HA 0.118 4.478 4.350 0.015 0.000 0.197 58 E C 0.794 177.422 176.600 0.048 0.000 1.007 58 E CA -0.042 56.381 56.400 0.039 0.000 0.890 58 E CB 0.197 29.922 29.700 0.042 0.000 0.891 58 E HN 0.312 nan 8.360 nan 0.000 0.496 59 I N 0.098 120.698 120.570 0.051 0.000 2.947 59 I HA 0.175 4.354 4.170 0.015 0.000 0.301 59 I C -1.366 174.777 176.117 0.044 0.000 1.453 59 I CA -0.716 60.617 61.300 0.055 0.000 0.984 59 I CB 2.232 40.289 38.000 0.094 0.000 1.333 59 I HN -0.037 nan 8.210 nan 0.000 0.475 60 S N 3.061 118.776 115.700 0.026 0.000 2.528 60 S HA 0.314 4.793 4.470 0.015 0.000 0.277 60 S C 1.147 175.762 174.600 0.026 0.000 1.297 60 S CA 0.388 58.598 58.200 0.016 0.000 1.052 60 S CB 1.226 64.421 63.200 -0.008 0.000 0.917 60 S HN 0.866 nan 8.310 nan 0.000 0.492 61 G N 4.199 113.019 108.800 0.033 0.000 2.470 61 G HA2 -0.085 3.884 3.960 0.015 0.000 0.220 61 G HA3 -0.085 3.884 3.960 0.015 0.000 0.220 61 G C 1.169 176.084 174.900 0.025 0.000 1.121 61 G CA 0.509 45.634 45.100 0.041 0.000 0.766 61 G HN 0.735 nan 8.290 nan 0.000 0.553 62 L N -0.088 121.137 121.223 0.004 0.000 2.156 62 L HA 0.009 4.358 4.340 0.015 0.000 0.208 62 L C 2.754 179.597 176.870 -0.044 0.000 1.095 62 L CA 0.856 55.686 54.840 -0.016 0.000 0.770 62 L CB -0.276 41.770 42.059 -0.023 0.000 0.914 62 L HN 0.284 nan 8.230 nan 0.000 0.439 63 E N -0.287 119.873 120.200 -0.066 0.000 2.152 63 E HA -0.129 4.230 4.350 0.015 0.000 0.192 63 E C 2.290 178.819 176.600 -0.118 0.000 0.983 63 E CA 0.878 57.176 56.400 -0.170 0.000 0.818 63 E CB 0.090 29.659 29.700 -0.219 0.000 0.758 63 E HN 0.297 nan 8.360 nan 0.000 0.467 64 V N 1.252 121.203 119.914 0.060 0.000 2.427 64 V HA -0.205 3.924 4.120 0.015 0.000 0.248 64 V C 2.266 178.465 176.094 0.175 0.000 1.051 64 V CA 1.952 64.394 62.300 0.237 0.000 1.048 64 V CB -0.620 31.317 31.823 0.188 0.000 0.666 64 V HN 0.289 nan 8.190 nan 0.000 0.456 65 T N -0.044 114.554 114.554 0.073 0.000 2.833 65 T HA -0.154 4.205 4.350 0.015 0.000 0.269 65 T C 2.274 176.999 174.700 0.042 0.000 1.054 65 T CA 1.894 64.022 62.100 0.047 0.000 1.135 65 T CB -0.349 68.526 68.868 0.012 0.000 0.869 65 T HN 0.686 nan 8.240 nan 0.000 0.466 66 K N 0.919 121.317 120.400 -0.003 0.000 2.057 66 K HA -0.090 4.239 4.320 0.015 0.000 0.207 66 K C 1.979 178.607 176.600 0.046 0.000 1.049 66 K CA 1.370 57.631 56.287 -0.043 0.000 0.931 66 K CB -1.300 31.098 32.500 -0.170 0.000 0.714 66 K HN 0.453 nan 8.250 nan 0.000 0.440 67 W N 0.691 121.987 121.300 -0.006 0.000 2.358 67 W HA -0.003 4.666 4.660 0.015 0.000 0.303 67 W C 2.018 178.532 176.519 -0.009 0.000 1.208 67 W CA 0.958 58.300 57.345 -0.006 0.000 1.274 67 W CB -0.841 28.616 29.460 -0.004 0.000 1.138 67 W HN 0.224 nan 8.180 nan 0.000 0.515 68 L N 0.445 121.801 121.223 0.221 0.000 2.012 68 L HA -0.266 4.083 4.340 0.015 0.000 0.210 68 L C 2.419 179.332 176.870 0.071 0.000 1.073 68 L CA 1.359 56.261 54.840 0.103 0.000 0.748 68 L CB -0.858 41.234 42.059 0.055 0.000 0.891 68 L HN -0.226 nan 8.230 nan 0.000 0.431 69 K N 0.145 120.583 120.400 0.064 0.000 2.439 69 K HA -0.101 4.228 4.320 0.015 0.000 0.197 69 K C 1.657 178.291 176.600 0.057 0.000 1.041 69 K CA 0.891 57.204 56.287 0.044 0.000 0.970 69 K CB -0.133 32.382 32.500 0.025 0.000 0.773 69 K HN 0.456 nan 8.250 nan 0.000 0.479 70 E N 0.522 120.774 120.200 0.087 0.000 2.442 70 E HA -0.029 4.330 4.350 0.015 0.000 0.195 70 E C 0.014 176.665 176.600 0.084 0.000 1.030 70 E CA -0.037 56.418 56.400 0.091 0.000 0.869 70 E CB 0.352 30.133 29.700 0.135 0.000 0.857 70 E HN 0.167 nan 8.360 nan 0.000 0.505 71 D N 0.791 121.238 120.400 0.079 0.000 2.274 71 D HA -0.026 4.623 4.640 0.015 0.000 0.239 71 D C 0.137 176.473 176.300 0.059 0.000 1.104 71 D CA -0.196 53.839 54.000 0.059 0.000 0.840 71 D CB 1.346 42.174 40.800 0.046 0.000 1.100 71 D HN 0.052 nan 8.370 nan 0.000 0.477 72 D N 2.232 122.664 120.400 0.054 0.000 2.221 72 D HA -0.203 4.446 4.640 0.015 0.000 0.204 72 D C 0.877 177.231 176.300 0.090 0.000 0.982 72 D CA 0.876 54.912 54.000 0.060 0.000 0.857 72 D CB 0.294 41.117 40.800 0.037 0.000 0.934 72 D HN 0.242 nan 8.370 nan 0.000 0.475 73 D N -0.548 119.903 120.400 0.085 0.000 2.333 73 D HA 0.079 4.728 4.640 0.015 0.000 0.208 73 D C 1.770 178.172 176.300 0.171 0.000 0.984 73 D CA 0.429 54.502 54.000 0.122 0.000 0.873 73 D CB 0.496 41.337 40.800 0.069 0.000 0.935 73 D HN 0.359 nan 8.370 nan 0.000 0.521 74 L N -0.292 120.979 121.223 0.080 0.000 2.672 74 L HA 0.279 4.628 4.340 0.015 0.000 0.236 74 L C 2.281 179.102 176.870 -0.081 0.000 1.092 74 L CA 0.105 54.925 54.840 -0.034 0.000 0.887 74 L CB 0.088 42.134 42.059 -0.022 0.000 1.168 74 L HN -0.168 nan 8.230 nan 0.000 0.502 75 A N 0.858 123.695 122.820 0.028 0.000 2.024 75 A HA -0.237 4.093 4.320 0.015 0.000 0.220 75 A C 2.134 179.724 177.584 0.010 0.000 1.164 75 A CA 1.820 53.872 52.037 0.025 0.000 0.643 75 A CB -0.832 18.204 19.000 0.061 0.000 0.806 75 A HN 0.648 nan 8.150 nan 0.000 0.451 76 H N -1.047 118.020 119.070 -0.005 0.000 2.548 76 H HA 0.200 4.765 4.556 0.015 0.000 0.268 76 H C 0.436 175.752 175.328 -0.020 0.000 0.975 76 H CA 0.070 56.111 56.048 -0.012 0.000 1.195 76 H CB -0.661 29.093 29.762 -0.014 0.000 1.397 76 H HN 0.419 nan 8.280 nan 0.000 0.572 77 I N 5.477 125.685 120.570 -0.604 0.000 2.505 77 I HA 0.063 4.242 4.170 0.015 0.000 0.287 77 I C -1.941 174.065 176.117 -0.185 0.000 1.104 77 I CA -1.739 59.315 61.300 -0.410 0.000 1.387 77 I CB 0.763 38.535 38.000 -0.380 0.000 1.404 77 I HN 0.021 nan 8.210 nan 0.000 0.528 78 P HA 0.058 nan 4.420 nan 0.000 0.268 78 P C -0.693 176.547 177.300 -0.100 0.000 1.204 78 P CA 0.014 63.056 63.100 -0.097 0.000 0.768 78 P CB 1.092 32.736 31.700 -0.092 0.000 0.842 79 V N 4.621 124.487 119.914 -0.080 0.000 2.409 79 V HA 0.219 4.348 4.120 0.015 0.000 0.291 79 V C 0.338 176.388 176.094 -0.073 0.000 1.020 79 V CA -0.727 61.531 62.300 -0.071 0.000 0.848 79 V CB 2.078 33.874 31.823 -0.046 0.000 0.990 79 V HN 0.268 nan 8.190 nan 0.000 0.430 80 V N 4.467 124.326 119.914 -0.091 0.000 2.347 80 V HA 0.691 4.820 4.120 0.015 0.000 0.280 80 V C 0.570 176.621 176.094 -0.071 0.000 1.021 80 V CA -0.490 61.750 62.300 -0.100 0.000 0.847 80 V CB 1.536 33.259 31.823 -0.166 0.000 0.990 80 V HN 0.979 nan 8.190 nan 0.000 0.444 81 A N 5.139 127.935 122.820 -0.039 0.000 2.327 81 A HA 0.748 5.077 4.320 0.015 0.000 0.283 81 A C -0.421 177.166 177.584 0.005 0.000 1.127 81 A CA -0.373 51.658 52.037 -0.010 0.000 0.810 81 A CB 0.936 19.938 19.000 0.003 0.000 1.066 81 A HN 0.670 nan 8.150 nan 0.000 0.492 82 V N 2.099 122.030 119.914 0.028 0.000 2.409 82 V HA 0.636 4.765 4.120 0.015 0.000 0.291 82 V C 0.260 176.406 176.094 0.087 0.000 1.020 82 V CA -0.193 62.149 62.300 0.069 0.000 0.848 82 V CB 1.360 33.240 31.823 0.095 0.000 0.990 82 V HN 1.014 nan 8.190 nan 0.000 0.430 83 T N 3.779 118.385 114.554 0.086 0.000 2.912 83 T HA 0.774 5.133 4.350 0.015 0.000 0.299 83 T C 0.021 174.765 174.700 0.073 0.000 1.052 83 T CA 0.237 62.380 62.100 0.071 0.000 0.996 83 T CB 1.676 70.574 68.868 0.050 0.000 1.070 83 T HN 0.961 nan 8.240 nan 0.000 0.465 98 G N -0.987 107.804 108.800 -0.014 0.000 2.192 98 G HA2 -0.151 3.818 3.960 0.015 0.000 0.193 98 G HA3 -0.151 3.818 3.960 0.015 0.000 0.193 98 G C 0.340 175.230 174.900 -0.016 0.000 0.999 98 G CA 0.092 45.185 45.100 -0.013 0.000 0.659 98 G HN 0.984 nan 8.290 nan 0.000 0.503 99 C N 1.902 121.192 119.300 -0.017 0.000 2.585 99 C HA 0.475 4.944 4.460 0.015 0.000 0.406 99 C C 1.792 176.766 174.990 -0.027 0.000 1.312 99 C CA -0.419 58.585 59.018 -0.023 0.000 1.924 99 C CB 1.085 28.814 27.740 -0.019 0.000 2.578 99 C HN 0.459 nan 8.230 nan 0.000 0.580 100 E N 1.079 121.256 120.200 -0.038 0.000 2.152 100 E HA 0.045 4.404 4.350 0.015 0.000 0.192 100 E C 0.862 177.437 176.600 -0.041 0.000 0.983 100 E CA 0.928 57.304 56.400 -0.040 0.000 0.818 100 E CB 0.032 29.700 29.700 -0.054 0.000 0.758 100 E HN 0.835 nan 8.360 nan 0.000 0.467 101 A N -1.468 121.324 122.820 -0.047 0.000 2.581 101 A HA 0.686 5.015 4.320 0.015 0.000 0.290 101 A C -1.428 176.139 177.584 -0.028 0.000 1.119 101 A CA -0.195 51.817 52.037 -0.041 0.000 0.670 101 A CB 0.420 19.375 19.000 -0.075 0.000 1.280 101 A HN 0.135 nan 8.150 nan 0.000 0.425 102 Y N -0.901 119.399 120.300 0.000 0.000 2.524 102 Y HA 0.806 5.365 4.550 0.015 0.000 0.347 102 Y C -1.515 174.430 175.900 0.075 0.000 1.005 102 Y CA -1.270 56.847 58.100 0.028 0.000 1.025 102 Y CB 1.361 39.846 38.460 0.042 0.000 1.275 102 Y HN 0.761 nan 8.280 nan 0.000 0.460 103 I N 2.245 122.867 120.570 0.087 0.000 2.478 103 I HA 0.507 4.686 4.170 0.015 0.000 0.287 103 I C 0.139 176.352 176.117 0.160 0.000 1.042 103 I CA -1.011 60.389 61.300 0.167 0.000 1.067 103 I CB 2.041 40.136 38.000 0.159 0.000 1.233 103 I HN 0.728 nan 8.210 nan 0.000 0.431 104 S N 5.178 120.977 115.700 0.166 0.000 2.584 104 S HA 0.825 5.304 4.470 0.015 0.000 0.273 104 S C -0.100 174.578 174.600 0.130 0.000 1.311 104 S CA -0.359 57.911 58.200 0.116 0.000 1.034 104 S CB 0.428 63.670 63.200 0.071 0.000 0.939 104 S HN 0.641 nan 8.310 nan 0.000 0.513 105 K N 4.286 124.750 120.400 0.107 0.000 2.292 105 K HA 0.666 4.995 4.320 0.015 0.000 0.257 105 K C -2.724 173.912 176.600 0.060 0.000 0.940 105 K CA -2.038 54.311 56.287 0.102 0.000 0.811 105 K CB 0.263 32.833 32.500 0.118 0.000 1.120 105 K HN 0.767 nan 8.250 nan 0.000 0.428 106 P HA 0.147 nan 4.420 nan 0.000 0.264 106 P C 0.055 177.395 177.300 0.067 0.000 1.193 106 P CA -0.175 62.950 63.100 0.043 0.000 0.763 106 P CB 0.066 31.778 31.700 0.020 0.000 0.810 107 I N -0.390 120.232 120.570 0.086 0.000 2.720 107 I HA 0.308 4.487 4.170 0.015 0.000 0.287 107 I C 0.260 176.437 176.117 0.100 0.000 1.090 107 I CA -0.453 60.921 61.300 0.124 0.000 1.384 107 I CB 1.027 39.108 38.000 0.135 0.000 1.420 107 I HN 0.259 nan 8.210 nan 0.000 0.575 108 S N 3.882 119.675 115.700 0.155 0.000 2.429 108 S HA 0.327 4.807 4.470 0.015 0.000 0.302 108 S C 0.875 175.591 174.600 0.194 0.000 1.115 108 S CA -0.829 57.456 58.200 0.141 0.000 1.095 108 S CB 1.400 64.687 63.200 0.145 0.000 0.987 108 S HN 0.588 nan 8.310 nan 0.000 0.474 109 V N 5.867 125.860 119.914 0.133 0.000 2.287 109 V HA -0.160 3.969 4.120 0.015 0.000 0.248 109 V C 2.353 178.583 176.094 0.226 0.000 1.053 109 V CA 2.255 64.648 62.300 0.156 0.000 1.027 109 V CB -0.765 31.112 31.823 0.090 0.000 0.646 109 V HN 0.838 nan 8.190 nan 0.000 0.447 110 V N -0.303 119.713 119.914 0.169 0.000 2.358 110 V HA -0.288 3.841 4.120 0.015 0.000 0.246 110 V C 2.405 178.599 176.094 0.166 0.000 1.047 110 V CA 2.459 64.847 62.300 0.146 0.000 1.035 110 V CB -0.938 30.950 31.823 0.108 0.000 0.658 110 V HN 0.707 nan 8.190 nan 0.000 0.452 111 H N -0.298 118.837 119.070 0.109 0.000 2.353 111 H HA -0.215 4.347 4.556 0.010 0.000 0.300 111 H C 1.955 177.349 175.328 0.111 0.000 1.090 111 H CA 2.171 58.273 56.048 0.090 0.000 1.327 111 H CB -0.350 29.463 29.762 0.085 0.000 1.383 111 H HN 0.376 nan 8.280 nan 0.000 0.508 112 F N 0.662 120.613 119.950 0.002 0.000 2.046 112 F HA -0.204 4.329 4.527 0.009 0.000 0.297 112 F C 2.062 177.812 175.800 -0.083 0.000 1.123 112 F CA 1.840 59.804 58.000 -0.060 0.000 1.199 112 F CB -0.600 38.420 39.000 0.034 0.000 0.972 112 F HN 0.178 nan 8.300 nan 0.000 0.474 113 L N 0.017 121.276 121.223 0.061 0.000 2.093 113 L HA -0.178 4.171 4.340 0.015 0.000 0.208 113 L C 2.522 179.332 176.870 -0.101 0.000 1.085 113 L CA 1.739 56.550 54.840 -0.048 0.000 0.755 113 L CB -0.859 41.274 42.059 0.123 0.000 0.904 113 L HN 0.315 nan 8.230 nan 0.000 0.435 114 E N -0.059 120.093 120.200 -0.080 0.000 2.047 114 E HA -0.195 4.164 4.350 0.015 0.000 0.191 114 E C 1.996 178.502 176.600 -0.157 0.000 0.987 114 E CA 1.776 58.126 56.400 -0.084 0.000 0.799 114 E CB 0.110 29.783 29.700 -0.046 0.000 0.752 114 E HN 0.372 nan 8.360 nan 0.000 0.449 115 T N 1.335 115.726 114.554 -0.271 0.000 2.684 115 T HA -0.151 4.208 4.350 0.015 0.000 0.267 115 T C 1.919 176.461 174.700 -0.263 0.000 1.036 115 T CA 1.468 63.390 62.100 -0.296 0.000 1.148 115 T CB -0.193 68.424 68.868 -0.418 0.000 0.863 115 T HN 0.186 nan 8.240 nan 0.000 0.436 116 I N 0.553 120.918 120.570 -0.342 0.000 2.202 116 I HA -0.157 4.022 4.170 0.015 0.000 0.242 116 I C 2.527 178.518 176.117 -0.211 0.000 1.091 116 I CA 1.338 62.443 61.300 -0.325 0.000 1.368 116 I CB -0.272 37.448 38.000 -0.466 0.000 1.058 116 I HN 0.194 nan 8.210 nan 0.000 0.410 117 K N 0.303 120.625 120.400 -0.129 0.000 2.097 117 K HA -0.194 4.136 4.320 0.015 0.000 0.206 117 K C 2.259 178.819 176.600 -0.066 0.000 1.049 117 K CA 1.018 57.278 56.287 -0.044 0.000 0.933 117 K CB -0.214 32.308 32.500 0.037 0.000 0.717 117 K HN 0.216 nan 8.250 nan 0.000 0.442 118 R N 1.210 121.660 120.500 -0.082 0.000 2.081 118 R HA -0.114 4.235 4.340 0.015 0.000 0.235 118 R C 2.033 178.288 176.300 -0.075 0.000 1.131 118 R CA 1.275 57.335 56.100 -0.068 0.000 0.960 118 R CB -0.133 30.123 30.300 -0.073 0.000 0.856 118 R HN 0.172 nan 8.270 nan 0.000 0.436 119 L N 0.157 121.318 121.223 -0.104 0.000 2.209 119 L HA -0.062 4.288 4.340 0.015 0.000 0.207 119 L C 2.371 179.175 176.870 -0.110 0.000 1.094 119 L CA 0.518 55.297 54.840 -0.102 0.000 0.790 119 L CB -0.163 41.823 42.059 -0.121 0.000 0.932 119 L HN 0.227 nan 8.230 nan 0.000 0.447 120 L N -0.419 120.716 121.223 -0.146 0.000 2.068 120 L HA -0.072 4.277 4.340 0.015 0.000 0.204 120 L C 0.802 177.600 176.870 -0.120 0.000 1.076 120 L CA 0.944 55.677 54.840 -0.179 0.000 0.753 120 L CB 0.090 41.951 42.059 -0.330 0.000 0.910 120 L HN 0.190 nan 8.230 nan 0.000 0.439 121 E N 0.926 121.079 120.200 -0.079 0.000 2.201 121 E HA 0.174 4.533 4.350 0.015 0.000 0.272 121 E C -0.519 176.068 176.600 -0.022 0.000 1.228 121 E CA -0.125 56.257 56.400 -0.030 0.000 1.305 121 E CB 0.327 30.036 29.700 0.015 0.000 1.381 121 E HN 0.206 nan 8.360 nan 0.000 0.475 122 R N 1.377 121.861 120.500 -0.027 0.000 2.732 122 R HA 0.217 4.566 4.340 0.015 0.000 0.278 122 R C -0.043 176.250 176.300 -0.013 0.000 0.976 122 R CA -0.852 55.236 56.100 -0.019 0.000 0.963 122 R CB 1.526 31.813 30.300 -0.023 0.000 1.150 122 R HN 0.370 nan 8.270 nan 0.000 0.478 123 Q N 1.568 121.362 119.800 -0.009 0.000 2.392 123 Q HA 0.258 4.607 4.340 0.015 0.000 0.262 123 Q C -1.944 174.052 176.000 -0.008 0.000 1.003 123 Q CA -1.200 54.599 55.803 -0.007 0.000 0.888 123 Q CB -0.320 28.415 28.738 -0.005 0.000 1.260 123 Q HN 0.249 nan 8.270 nan 0.000 0.435 124 P HA 0.000 nan 4.420 nan 0.000 0.216 124 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 124 P CB 0.000 31.694 31.700 -0.010 0.000 0.726