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 2ol3_1_L DATA FIRST_RESID 0 DATA SEQUENCE MIQKTPQIQV YSRHPPENGK PNILNcYVTQ FHPPHIEIQM LKNGKKIPKV DATA SEQUENCE EMSDMSFSKD WSFYILAHTE FTPTETDTYA cRVKHDSMAE PKTVYWDRDM 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 0.000 176.271 176.300 -0.048 0.000 1.140 0 M CA 0.000 55.259 55.300 -0.068 0.000 0.988 0 M CB 0.000 32.570 32.600 -0.050 0.000 1.302 1 I N 3.214 123.747 120.570 -0.062 0.000 2.472 1 I HA 0.337 4.507 4.170 0.001 0.000 0.290 1 I C -0.364 175.744 176.117 -0.015 0.000 1.016 1 I CA -0.168 61.115 61.300 -0.029 0.000 1.348 1 I CB 1.401 39.386 38.000 -0.025 0.000 1.417 1 I HN 0.341 nan 8.210 nan 0.000 0.521 2 Q N 6.602 126.431 119.800 0.048 0.000 2.230 2 Q HA 0.398 4.739 4.340 0.001 0.000 0.253 2 Q C -1.179 174.891 176.000 0.117 0.000 0.919 2 Q CA -0.686 55.194 55.803 0.128 0.000 0.908 2 Q CB 1.763 30.600 28.738 0.165 0.000 1.245 2 Q HN 0.467 nan 8.270 nan 0.000 0.437 3 K N 1.827 122.324 120.400 0.163 0.000 2.323 3 K HA 0.259 4.579 4.320 0.001 0.000 0.259 3 K C -0.451 176.189 176.600 0.067 0.000 0.947 3 K CA -0.457 55.896 56.287 0.111 0.000 0.819 3 K CB 1.562 34.129 32.500 0.112 0.000 1.109 3 K HN 0.666 nan 8.250 nan 0.000 0.429 4 T N 0.984 115.551 114.554 0.023 0.000 2.919 4 T HA 0.239 4.589 4.350 0.001 0.000 0.302 4 T C -2.264 172.417 174.700 -0.033 0.000 1.031 4 T CA -1.507 60.564 62.100 -0.048 0.000 1.127 4 T CB 0.629 69.494 68.868 -0.005 0.000 0.952 4 T HN 0.177 nan 8.240 nan 0.000 0.540 5 P HA 0.194 nan 4.420 nan 0.000 0.271 5 P C -0.541 176.763 177.300 0.006 0.000 1.244 5 P CA -0.363 62.717 63.100 -0.034 0.000 0.793 5 P CB 0.333 31.924 31.700 -0.183 0.000 0.984 6 Q N 1.023 120.842 119.800 0.030 0.000 2.337 6 Q HA 0.422 4.762 4.340 0.001 0.000 0.264 6 Q C -0.487 175.531 176.000 0.029 0.000 1.007 6 Q CA -0.279 55.545 55.803 0.034 0.000 0.727 6 Q CB 1.369 30.138 28.738 0.051 0.000 1.256 6 Q HN 0.427 nan 8.270 nan 0.000 0.467 7 I N 1.131 121.722 120.570 0.034 0.000 2.499 7 I HA 0.361 4.532 4.170 0.001 0.000 0.296 7 I C 0.197 176.391 176.117 0.128 0.000 0.992 7 I CA -0.513 60.820 61.300 0.055 0.000 1.297 7 I CB 1.182 39.198 38.000 0.025 0.000 1.410 7 I HN 0.372 nan 8.210 nan 0.000 0.507 8 Q N 4.320 124.246 119.800 0.210 0.000 2.526 8 Q HA 0.368 4.709 4.340 0.001 0.000 0.238 8 Q C -1.900 174.361 176.000 0.436 0.000 0.866 8 Q CA -0.303 55.699 55.803 0.333 0.000 0.801 8 Q CB 2.376 31.346 28.738 0.385 0.000 1.380 8 Q HN 0.577 nan 8.270 nan 0.000 0.446 9 V N 5.889 125.998 119.914 0.324 0.000 2.427 9 V HA 0.798 4.919 4.120 0.001 0.000 0.286 9 V C -1.585 174.718 176.094 0.349 0.000 1.034 9 V CA 0.009 62.409 62.300 0.166 0.000 0.893 9 V CB 0.695 32.594 31.823 0.127 0.000 0.982 9 V HN 0.714 nan 8.190 nan 0.000 0.452 10 Y N 2.460 122.804 120.300 0.072 0.000 2.677 10 Y HA 0.734 5.284 4.550 0.001 0.000 0.334 10 Y C -0.418 175.429 175.900 -0.089 0.000 1.196 10 Y CA -0.761 57.420 58.100 0.135 0.000 1.059 10 Y CB 0.665 39.202 38.460 0.128 0.000 1.315 10 Y HN 0.650 nan 8.280 nan 0.000 0.455 11 S N 0.983 116.753 115.700 0.117 0.000 2.646 11 S HA 0.414 4.884 4.470 0.001 0.000 0.276 11 S C 0.802 175.427 174.600 0.042 0.000 1.222 11 S CA -0.490 57.691 58.200 -0.032 0.000 1.014 11 S CB 2.116 65.392 63.200 0.127 0.000 0.991 11 S HN 1.008 nan 8.310 nan 0.000 0.533 12 R N 0.683 121.118 120.500 -0.108 0.000 2.066 12 R HA -0.030 4.310 4.340 0.001 0.000 0.232 12 R C 0.140 176.247 176.300 -0.321 0.000 1.131 12 R CA 1.086 57.029 56.100 -0.262 0.000 0.955 12 R CB -0.170 29.832 30.300 -0.497 0.000 0.851 12 R HN 0.792 nan 8.270 nan 0.000 0.432 13 H N 0.047 119.154 119.070 0.062 0.000 2.651 13 H HA 0.323 4.880 4.556 0.001 0.000 0.353 13 H C -2.318 173.066 175.328 0.093 0.000 1.178 13 H CA -2.761 53.322 56.048 0.058 0.000 1.224 13 H CB 1.163 30.940 29.762 0.026 0.000 1.702 13 H HN 0.148 nan 8.280 nan 0.000 0.550 14 P HA 0.014 nan 4.420 nan 0.000 0.263 14 P C -2.439 174.972 177.300 0.185 0.000 1.195 14 P CA -0.979 62.231 63.100 0.183 0.000 0.762 14 P CB -0.370 31.408 31.700 0.129 0.000 0.799 15 P HA 0.013 nan 4.420 nan 0.000 0.256 15 P C -0.116 177.274 177.300 0.149 0.000 1.189 15 P CA 0.679 63.943 63.100 0.273 0.000 0.808 15 P CB -0.006 32.007 31.700 0.520 0.000 0.793 16 E N 4.169 124.411 120.200 0.070 0.000 2.070 16 E HA 0.121 4.472 4.350 0.001 0.000 0.261 16 E C -0.116 176.488 176.600 0.007 0.000 0.926 16 E CA -0.677 55.742 56.400 0.032 0.000 0.760 16 E CB -0.268 29.436 29.700 0.006 0.000 1.133 16 E HN 0.198 nan 8.360 nan 0.000 0.420 17 N N 3.355 122.077 118.700 0.036 0.000 2.217 17 N HA -0.061 4.680 4.740 0.001 0.000 0.268 17 N C 1.019 176.529 175.510 0.001 0.000 1.290 17 N CA 1.763 54.831 53.050 0.031 0.000 0.831 17 N CB 0.936 39.451 38.487 0.046 0.000 1.057 17 N HN 0.883 nan 8.380 nan 0.000 0.481 18 G N 1.908 110.700 108.800 -0.013 0.000 2.454 18 G HA2 -0.305 3.656 3.960 0.001 0.000 0.225 18 G HA3 -0.305 3.656 3.960 0.001 0.000 0.225 18 G C 0.131 175.001 174.900 -0.051 0.000 1.138 18 G CA 0.264 45.352 45.100 -0.021 0.000 0.667 18 G HN 0.526 nan 8.290 nan 0.000 0.512 19 K N 3.086 123.448 120.400 -0.063 0.000 2.249 19 K HA 0.517 4.838 4.320 0.001 0.000 0.280 19 K C -1.979 174.538 176.600 -0.138 0.000 1.033 19 K CA -1.786 54.454 56.287 -0.078 0.000 0.946 19 K CB 1.053 33.517 32.500 -0.059 0.000 1.005 19 K HN 0.259 nan 8.250 nan 0.000 0.469 20 P HA -0.019 nan 4.420 nan 0.000 0.268 20 P C -0.756 176.463 177.300 -0.134 0.000 1.205 20 P CA -0.013 63.001 63.100 -0.144 0.000 0.771 20 P CB 0.746 32.406 31.700 -0.066 0.000 0.858 21 N N 1.433 120.020 118.700 -0.188 0.000 3.039 21 N HA 0.371 5.112 4.740 0.001 0.000 0.257 21 N C -1.418 174.188 175.510 0.161 0.000 1.497 21 N CA -0.507 52.526 53.050 -0.028 0.000 0.861 21 N CB 1.548 39.955 38.487 -0.132 0.000 1.479 21 N HN 0.133 nan 8.380 nan 0.000 0.547 22 I N 2.378 123.063 120.570 0.192 0.000 2.378 22 I HA 0.351 4.521 4.170 0.001 0.000 0.291 22 I C -0.238 175.838 176.117 -0.068 0.000 0.992 22 I CA -0.587 60.776 61.300 0.105 0.000 1.154 22 I CB 1.012 38.988 38.000 -0.040 0.000 1.315 22 I HN 0.386 nan 8.210 nan 0.000 0.448 23 L N 8.081 129.062 121.223 -0.403 0.000 2.257 23 L HA 0.406 4.747 4.340 0.001 0.000 0.290 23 L C -0.188 176.354 176.870 -0.547 0.000 1.044 23 L CA 0.114 54.424 54.840 -0.883 0.000 0.810 23 L CB 0.267 41.270 42.059 -1.759 0.000 1.193 23 L HN 0.513 nan 8.230 nan 0.000 0.425 24 N N 3.548 121.879 118.700 -0.615 0.000 2.443 24 N HA 0.441 5.181 4.740 0.001 0.000 0.295 24 N C -1.327 173.847 175.510 -0.560 0.000 1.076 24 N CA -0.637 52.074 53.050 -0.564 0.000 0.919 24 N CB 1.500 39.508 38.487 -0.798 0.000 1.176 24 N HN 0.570 nan 8.380 nan 0.000 0.487 25 c N 4.013 122.467 118.600 -0.243 0.000 2.647 25 c HA 0.329 4.899 4.570 0.001 0.000 0.273 25 c C -0.920 173.229 174.090 0.099 0.000 1.088 25 c CA -0.729 55.547 56.329 -0.087 0.000 1.529 25 c CB -1.665 40.797 42.510 -0.079 0.000 1.810 25 c HN 0.706 nan 8.230 nan 0.000 0.422 26 Y N 4.855 125.200 120.300 0.076 0.000 2.393 26 Y HA 0.577 5.128 4.550 0.001 0.000 0.338 26 Y C -0.240 175.758 175.900 0.164 0.000 1.029 26 Y CA 0.070 58.283 58.100 0.188 0.000 1.239 26 Y CB 0.926 39.601 38.460 0.358 0.000 1.170 26 Y HN 0.510 nan 8.280 nan 0.000 0.515 27 V N 6.518 126.335 119.914 -0.161 0.000 2.487 27 V HA 0.644 4.765 4.120 0.001 0.000 0.298 27 V C -0.147 175.909 176.094 -0.064 0.000 1.028 27 V CA -0.280 61.938 62.300 -0.136 0.000 0.860 27 V CB 1.578 33.301 31.823 -0.167 0.000 0.991 27 V HN 0.907 nan 8.190 nan 0.000 0.427 28 T N 0.737 115.324 114.554 0.055 0.000 2.754 28 T HA 0.517 4.868 4.350 0.001 0.000 0.296 28 T C -0.432 174.458 174.700 0.318 0.000 1.205 28 T CA -0.471 61.764 62.100 0.225 0.000 1.009 28 T CB 2.019 70.840 68.868 -0.078 0.000 1.368 28 T HN 0.444 nan 8.240 nan 0.000 0.509 29 Q N -0.874 119.057 119.800 0.218 0.000 2.489 29 Q HA -0.132 4.208 4.340 0.001 0.000 0.259 29 Q C -0.356 175.760 176.000 0.194 0.000 0.934 29 Q CA 1.146 57.037 55.803 0.147 0.000 1.131 29 Q CB -2.672 26.129 28.738 0.105 0.000 1.472 29 Q HN 0.820 nan 8.270 nan 0.000 0.560 30 F N -1.485 118.533 119.950 0.114 0.000 2.497 30 F HA 0.887 5.415 4.527 0.001 0.000 0.331 30 F C 0.141 176.156 175.800 0.359 0.000 1.060 30 F CA -1.091 56.965 58.000 0.093 0.000 0.989 30 F CB 1.441 40.389 39.000 -0.086 0.000 1.245 30 F HN 0.041 nan 8.300 nan 0.000 0.486 31 H N 0.513 119.808 119.070 0.376 0.000 3.120 31 H HA 0.249 4.806 4.556 0.001 0.000 0.314 31 H C -3.182 172.404 175.328 0.429 0.000 1.151 31 H CA -1.251 55.028 56.048 0.385 0.000 1.404 31 H CB 2.637 32.510 29.762 0.186 0.000 2.031 31 H HN 0.531 nan 8.280 nan 0.000 0.513 32 P HA 0.107 nan 4.420 nan 0.000 0.272 32 P C -2.202 175.123 177.300 0.042 0.000 1.254 32 P CA -0.961 62.149 63.100 0.017 0.000 0.795 32 P CB 0.572 32.202 31.700 -0.118 0.000 1.022 33 P HA -0.060 nan 4.420 nan 0.000 0.242 33 P C 0.152 177.498 177.300 0.077 0.000 1.197 33 P CA 0.836 63.688 63.100 -0.414 0.000 0.765 33 P CB -0.288 30.656 31.700 -1.260 0.000 0.936 34 H N 0.693 119.682 119.070 -0.134 0.000 3.017 34 H HA 0.347 4.904 4.556 0.001 0.000 0.276 34 H C 0.114 175.345 175.328 -0.161 0.000 1.062 34 H CA -0.189 55.772 56.048 -0.146 0.000 1.486 34 H CB 0.363 30.021 29.762 -0.172 0.000 1.507 34 H HN 0.131 nan 8.280 nan 0.000 0.508 35 I N 2.906 123.473 120.570 -0.006 0.000 2.775 35 I HA 0.140 4.310 4.170 0.001 0.000 0.295 35 I C -1.175 174.892 176.117 -0.084 0.000 1.287 35 I CA -0.637 60.632 61.300 -0.052 0.000 1.029 35 I CB 2.608 40.539 38.000 -0.115 0.000 1.282 35 I HN 0.555 nan 8.210 nan 0.000 0.426 36 E N 7.729 127.881 120.200 -0.081 0.000 2.114 36 E HA 0.517 4.868 4.350 0.001 0.000 0.266 36 E C -1.507 175.044 176.600 -0.081 0.000 0.896 36 E CA -0.564 55.789 56.400 -0.078 0.000 0.750 36 E CB 1.255 30.915 29.700 -0.066 0.000 1.121 36 E HN 0.464 nan 8.360 nan 0.000 0.413 37 I N 4.863 125.382 120.570 -0.085 0.000 2.378 37 I HA 0.251 4.421 4.170 0.001 0.000 0.291 37 I C -0.372 175.702 176.117 -0.073 0.000 0.992 37 I CA -0.628 60.621 61.300 -0.085 0.000 1.154 37 I CB 1.583 39.529 38.000 -0.091 0.000 1.315 37 I HN 0.509 nan 8.210 nan 0.000 0.448 38 Q N 6.219 125.978 119.800 -0.069 0.000 2.345 38 Q HA 0.682 5.022 4.340 0.001 0.000 0.275 38 Q C -1.719 174.244 176.000 -0.062 0.000 1.063 38 Q CA -1.051 54.714 55.803 -0.063 0.000 0.819 38 Q CB 2.916 31.622 28.738 -0.053 0.000 1.356 38 Q HN 0.557 nan 8.270 nan 0.000 0.418 39 M N 2.857 122.424 119.600 -0.056 0.000 2.205 39 M HA 0.352 4.833 4.480 0.001 0.000 0.344 39 M C -0.951 175.345 176.300 -0.006 0.000 1.085 39 M CA -0.688 54.587 55.300 -0.042 0.000 1.001 39 M CB 1.264 33.824 32.600 -0.066 0.000 1.626 39 M HN 0.565 nan 8.290 nan 0.000 0.442 40 L N 2.364 123.591 121.223 0.007 0.000 2.855 40 L HA 0.560 4.900 4.340 0.001 0.000 0.204 40 L C -0.083 176.794 176.870 0.011 0.000 1.206 40 L CA -0.177 54.667 54.840 0.007 0.000 0.942 40 L CB 0.282 42.335 42.059 -0.010 0.000 1.832 40 L HN 0.627 nan 8.230 nan 0.000 0.522 41 K N 0.096 120.442 120.400 -0.090 0.000 2.536 41 K HA 0.179 4.500 4.320 0.001 0.000 0.335 41 K C -0.747 175.728 176.600 -0.208 0.000 1.390 41 K CA -0.239 55.845 56.287 -0.338 0.000 1.083 41 K CB -0.270 32.068 32.500 -0.270 0.000 1.416 41 K HN 0.589 nan 8.250 nan 0.000 0.509 42 N N 2.317 120.921 118.700 -0.159 0.000 2.714 42 N HA -0.235 4.505 4.740 0.001 0.000 0.250 42 N C 0.583 176.093 175.510 0.001 0.000 1.117 42 N CA 2.113 55.133 53.050 -0.050 0.000 0.719 42 N CB -0.755 37.692 38.487 -0.066 0.000 1.081 42 N HN 1.034 nan 8.380 nan 0.000 0.557 43 G N -2.034 106.781 108.800 0.024 0.000 2.195 43 G HA2 -0.333 3.628 3.960 0.001 0.000 0.224 43 G HA3 -0.333 3.628 3.960 0.001 0.000 0.224 43 G C 0.550 175.452 174.900 0.003 0.000 0.990 43 G CA 0.485 45.605 45.100 0.033 0.000 0.639 43 G HN 0.483 nan 8.290 nan 0.000 0.514 44 K N -0.112 120.277 120.400 -0.018 0.000 2.722 44 K HA 0.431 4.752 4.320 0.001 0.000 0.298 44 K C 0.732 177.325 176.600 -0.010 0.000 1.093 44 K CA 0.707 56.984 56.287 -0.016 0.000 0.935 44 K CB 0.051 32.536 32.500 -0.026 0.000 1.038 44 K HN 0.087 nan 8.250 nan 0.000 0.465 45 K N 0.678 121.075 120.400 -0.006 0.000 3.513 45 K HA 0.186 4.506 4.320 0.001 0.000 0.164 45 K C -1.194 175.403 176.600 -0.004 0.000 1.041 45 K CA -0.080 56.202 56.287 -0.008 0.000 0.761 45 K CB 0.124 32.617 32.500 -0.013 0.000 0.811 45 K HN 0.389 nan 8.250 nan 0.000 0.510 46 I N 2.495 123.072 120.570 0.012 0.000 3.508 46 I HA -0.214 3.957 4.170 0.001 0.000 0.330 46 I C -1.494 174.620 176.117 -0.006 0.000 1.258 46 I CA -0.381 60.930 61.300 0.018 0.000 1.416 46 I CB -0.021 38.003 38.000 0.041 0.000 1.396 46 I HN 0.162 nan 8.210 nan 0.000 0.485 47 P HA -0.192 nan 4.420 nan 0.000 0.215 47 P C 0.631 177.915 177.300 -0.027 0.000 1.157 47 P CA 1.256 64.346 63.100 -0.017 0.000 0.874 47 P CB 0.109 31.803 31.700 -0.010 0.000 0.790 48 K N 1.176 121.563 120.400 -0.023 0.000 2.316 48 K HA 0.244 4.565 4.320 0.001 0.000 0.289 48 K C -1.077 175.485 176.600 -0.063 0.000 1.070 48 K CA -0.211 56.053 56.287 -0.037 0.000 0.928 48 K CB 0.053 32.541 32.500 -0.021 0.000 1.039 48 K HN -0.112 nan 8.250 nan 0.000 0.480 49 V N 1.784 121.639 119.914 -0.098 0.000 2.614 49 V HA 0.299 4.420 4.120 0.001 0.000 0.281 49 V C -0.193 175.769 176.094 -0.221 0.000 1.031 49 V CA -1.126 61.079 62.300 -0.159 0.000 0.899 49 V CB 1.193 32.939 31.823 -0.128 0.000 1.037 49 V HN 0.548 nan 8.190 nan 0.000 0.456 50 E N 4.835 124.818 120.200 -0.361 0.000 2.415 50 E HA 0.353 4.704 4.350 0.001 0.000 0.262 50 E C -0.541 175.846 176.600 -0.356 0.000 1.038 50 E CA 0.308 56.477 56.400 -0.384 0.000 0.921 50 E CB 1.187 30.575 29.700 -0.519 0.000 0.950 50 E HN 0.683 nan 8.360 nan 0.000 0.438 51 M N 1.790 121.309 119.600 -0.136 0.000 2.204 51 M HA 0.120 4.601 4.480 0.001 0.000 0.293 51 M C 0.012 176.341 176.300 0.048 0.000 0.994 51 M CA -0.666 54.616 55.300 -0.031 0.000 0.925 51 M CB 1.953 34.535 32.600 -0.031 0.000 1.577 51 M HN 0.463 nan 8.290 nan 0.000 0.439 52 S N 1.863 117.635 115.700 0.120 0.000 2.580 52 S HA 0.171 4.642 4.470 0.001 0.000 0.266 52 S C -0.061 174.594 174.600 0.092 0.000 1.354 52 S CA -0.418 57.860 58.200 0.129 0.000 1.008 52 S CB 0.659 63.965 63.200 0.176 0.000 0.898 52 S HN 0.622 nan 8.310 nan 0.000 0.555 53 D N 0.711 121.158 120.400 0.079 0.000 2.368 53 D HA 0.112 4.753 4.640 0.001 0.000 0.240 53 D C 0.016 176.349 176.300 0.056 0.000 1.169 53 D CA 0.189 54.222 54.000 0.055 0.000 0.906 53 D CB 0.517 41.344 40.800 0.044 0.000 1.187 53 D HN 0.597 nan 8.370 nan 0.000 0.435 54 M N 0.856 120.478 119.600 0.037 0.000 2.314 54 M HA 0.207 4.688 4.480 0.001 0.000 0.342 54 M C -0.602 175.693 176.300 -0.007 0.000 1.171 54 M CA 0.038 55.353 55.300 0.025 0.000 1.098 54 M CB 0.802 33.423 32.600 0.035 0.000 1.559 54 M HN 0.432 nan 8.290 nan 0.000 0.459 55 S N 2.859 118.464 115.700 -0.157 0.000 2.705 55 S HA 0.832 5.302 4.470 0.001 0.000 0.280 55 S C -1.109 173.330 174.600 -0.268 0.000 1.174 55 S CA -0.926 57.147 58.200 -0.211 0.000 0.823 55 S CB 1.574 64.553 63.200 -0.369 0.000 1.162 55 S HN 0.731 nan 8.310 nan 0.000 0.487 56 F N -1.259 118.528 119.950 -0.271 0.000 2.613 56 F HA 0.894 5.422 4.527 0.001 0.000 0.314 56 F C -0.482 175.322 175.800 0.008 0.000 1.075 56 F CA -0.917 56.925 58.000 -0.263 0.000 0.945 56 F CB 1.163 39.815 39.000 -0.580 0.000 1.310 56 F HN 0.517 nan 8.300 nan 0.000 0.467 57 S N 0.596 116.436 115.700 0.233 0.000 2.652 57 S HA 0.225 4.696 4.470 0.001 0.000 0.270 57 S C 0.835 175.418 174.600 -0.029 0.000 1.243 57 S CA -0.763 57.495 58.200 0.097 0.000 0.999 57 S CB 1.303 64.557 63.200 0.090 0.000 0.973 57 S HN 0.798 nan 8.310 nan 0.000 0.544 58 K N 0.755 121.054 120.400 -0.168 0.000 2.589 58 K HA -0.127 4.194 4.320 0.001 0.000 0.195 58 K C 0.232 176.493 176.600 -0.564 0.000 1.040 58 K CA 1.395 57.467 56.287 -0.358 0.000 0.950 58 K CB -0.377 31.958 32.500 -0.275 0.000 0.781 58 K HN 0.569 nan 8.250 nan 0.000 0.486 59 D N -0.922 119.266 120.400 -0.354 0.000 2.368 59 D HA -0.081 4.560 4.640 0.001 0.000 0.218 59 D C -0.097 176.094 176.300 -0.181 0.000 1.112 59 D CA -0.393 53.411 54.000 -0.327 0.000 0.834 59 D CB -0.449 40.280 40.800 -0.118 0.000 0.953 59 D HN 0.534 nan 8.370 nan 0.000 0.505 60 W N 0.170 121.475 121.300 0.009 0.000 1.277 60 W HA -0.292 4.368 4.660 0.001 0.000 0.236 60 W C 0.598 176.932 176.519 -0.308 0.000 0.973 60 W CA 0.388 57.645 57.345 -0.146 0.000 0.390 60 W CB -2.116 27.227 29.460 -0.195 0.000 1.977 60 W HN 0.196 nan 8.180 nan 0.000 1.223 61 S N 0.870 116.568 115.700 -0.003 0.000 2.601 61 S HA 0.673 5.143 4.470 0.001 0.000 0.271 61 S C -0.261 174.138 174.600 -0.334 0.000 1.305 61 S CA -0.594 57.532 58.200 -0.123 0.000 1.022 61 S CB 0.999 64.199 63.200 0.001 0.000 0.940 61 S HN 0.083 nan 8.310 nan 0.000 0.525 62 F N 0.837 120.581 119.950 -0.344 0.000 2.411 62 F HA 0.656 5.184 4.527 0.001 0.000 0.324 62 F C -0.082 175.446 175.800 -0.453 0.000 1.086 62 F CA -0.732 56.957 58.000 -0.519 0.000 1.028 62 F CB 1.122 39.614 39.000 -0.848 0.000 1.284 62 F HN 0.779 nan 8.300 nan 0.000 0.501 63 Y N 0.118 120.471 120.300 0.088 0.000 2.521 63 Y HA 0.750 5.301 4.550 0.001 0.000 0.332 63 Y C -1.741 174.345 175.900 0.310 0.000 1.121 63 Y CA -1.649 56.603 58.100 0.253 0.000 1.037 63 Y CB 0.952 39.449 38.460 0.062 0.000 1.330 63 Y HN 0.653 nan 8.280 nan 0.000 0.452 64 I N 3.581 124.413 120.570 0.436 0.000 2.894 64 I HA 0.627 4.797 4.170 0.001 0.000 0.302 64 I C -2.108 174.186 176.117 0.295 0.000 1.188 64 I CA -1.429 60.058 61.300 0.313 0.000 1.014 64 I CB 2.370 40.516 38.000 0.244 0.000 1.242 64 I HN 0.799 nan 8.210 nan 0.000 0.430 65 L N 6.396 127.807 121.223 0.313 0.000 2.319 65 L HA 0.843 5.183 4.340 0.001 0.000 0.281 65 L C -0.800 176.207 176.870 0.228 0.000 1.005 65 L CA -0.105 54.935 54.840 0.333 0.000 0.828 65 L CB 1.144 43.427 42.059 0.373 0.000 1.227 65 L HN 0.621 nan 8.230 nan 0.000 0.415 66 A N 4.793 127.707 122.820 0.156 0.000 2.340 66 A HA 0.897 5.218 4.320 0.001 0.000 0.331 66 A C -0.992 176.636 177.584 0.073 0.000 1.140 66 A CA -0.361 51.714 52.037 0.063 0.000 0.801 66 A CB 0.732 19.718 19.000 -0.022 0.000 1.234 66 A HN 0.961 nan 8.150 nan 0.000 0.469 67 H N -0.915 118.097 119.070 -0.096 0.000 2.948 67 H HA 0.816 5.372 4.556 0.001 0.000 0.315 67 H C -1.568 173.682 175.328 -0.130 0.000 1.360 67 H CA -0.126 55.827 56.048 -0.157 0.000 1.125 67 H CB 1.496 31.167 29.762 -0.152 0.000 1.844 67 H HN 0.844 nan 8.280 nan 0.000 0.529 68 T N 0.515 115.019 114.554 -0.084 0.000 3.578 68 T HA 0.186 4.536 4.350 0.001 0.000 0.343 68 T C -1.235 173.462 174.700 -0.004 0.000 1.126 68 T CA -0.683 61.367 62.100 -0.083 0.000 1.092 68 T CB 0.632 69.438 68.868 -0.103 0.000 1.160 68 T HN 0.767 nan 8.240 nan 0.000 0.469 69 E N 4.668 124.918 120.200 0.083 0.000 2.452 69 E HA 0.446 4.797 4.350 0.001 0.000 0.261 69 E C -0.326 176.398 176.600 0.206 0.000 0.987 69 E CA -0.294 56.191 56.400 0.142 0.000 0.926 69 E CB 0.183 29.945 29.700 0.103 0.000 0.934 69 E HN 0.488 nan 8.360 nan 0.000 0.452 70 F N -0.274 119.605 119.950 -0.119 0.000 2.923 70 F HA 0.685 5.213 4.527 0.001 0.000 0.323 70 F C -1.391 174.343 175.800 -0.110 0.000 1.189 70 F CA -1.564 56.357 58.000 -0.133 0.000 0.930 70 F CB 1.333 40.132 39.000 -0.336 0.000 1.414 70 F HN 0.228 nan 8.300 nan 0.000 0.496 71 T N 3.080 117.344 114.554 -0.484 0.000 3.031 71 T HA 0.455 4.805 4.350 0.001 0.000 0.305 71 T C -3.030 171.422 174.700 -0.414 0.000 0.985 71 T CA -1.016 60.762 62.100 -0.537 0.000 1.008 71 T CB 1.849 70.614 68.868 -0.173 0.000 1.005 71 T HN 0.503 nan 8.240 nan 0.000 0.444 72 P HA 0.297 nan 4.420 nan 0.000 0.271 72 P C -0.464 176.905 177.300 0.115 0.000 1.216 72 P CA -0.107 62.992 63.100 -0.001 0.000 0.776 72 P CB 0.707 32.476 31.700 0.115 0.000 0.881 73 T N -1.823 112.871 114.554 0.234 0.000 2.900 73 T HA 0.242 4.593 4.350 0.001 0.000 0.303 73 T C 1.012 175.808 174.700 0.159 0.000 1.142 73 T CA -0.761 61.431 62.100 0.153 0.000 1.007 73 T CB 1.441 70.385 68.868 0.128 0.000 1.156 73 T HN 0.323 nan 8.240 nan 0.000 0.490 74 E N 1.075 121.334 120.200 0.098 0.000 2.169 74 E HA -0.147 4.203 4.350 0.001 0.000 0.202 74 E C 0.708 177.352 176.600 0.072 0.000 1.016 74 E CA 1.864 58.307 56.400 0.071 0.000 0.817 74 E CB -0.200 29.525 29.700 0.042 0.000 0.736 74 E HN 0.776 nan 8.360 nan 0.000 0.462 75 T N 0.439 115.040 114.554 0.079 0.000 3.248 75 T HA 0.127 4.478 4.350 0.001 0.000 0.271 75 T C -0.643 174.105 174.700 0.081 0.000 1.005 75 T CA -0.303 61.833 62.100 0.061 0.000 0.902 75 T CB 0.238 69.127 68.868 0.035 0.000 1.102 75 T HN -0.087 nan 8.240 nan 0.000 0.548 76 D N 2.492 122.986 120.400 0.157 0.000 2.359 76 D HA 0.325 4.966 4.640 0.001 0.000 0.230 76 D C -0.071 176.356 176.300 0.211 0.000 1.118 76 D CA 0.072 54.177 54.000 0.175 0.000 0.844 76 D CB 1.206 42.229 40.800 0.372 0.000 1.059 76 D HN 0.017 nan 8.370 nan 0.000 0.493 77 T N 2.471 117.028 114.554 0.006 0.000 2.889 77 T HA 0.385 4.736 4.350 0.001 0.000 0.291 77 T C -0.578 174.058 174.700 -0.107 0.000 0.995 77 T CA -0.016 62.129 62.100 0.076 0.000 1.092 77 T CB 0.416 69.312 68.868 0.046 0.000 0.954 77 T HN 0.157 nan 8.240 nan 0.000 0.506 78 Y N 0.270 120.791 120.300 0.367 0.000 2.513 78 Y HA 0.614 5.165 4.550 0.001 0.000 0.340 78 Y C 0.048 176.110 175.900 0.270 0.000 1.055 78 Y CA -0.918 57.346 58.100 0.273 0.000 1.020 78 Y CB 1.950 40.551 38.460 0.235 0.000 1.301 78 Y HN 0.868 nan 8.280 nan 0.000 0.453 79 A N 0.614 123.571 122.820 0.229 0.000 2.567 79 A HA 0.792 5.113 4.320 0.001 0.000 0.289 79 A C -1.836 175.724 177.584 -0.040 0.000 1.177 79 A CA -0.747 51.294 52.037 0.007 0.000 0.694 79 A CB 1.468 20.258 19.000 -0.350 0.000 1.292 79 A HN 0.830 nan 8.150 nan 0.000 0.425 80 c N 0.824 119.363 118.600 -0.102 0.000 2.478 80 c HA 0.678 5.249 4.570 0.001 0.000 0.334 80 c C -0.189 173.837 174.090 -0.107 0.000 1.106 80 c CA -0.488 55.790 56.329 -0.085 0.000 1.363 80 c CB -0.301 42.173 42.510 -0.060 0.000 1.941 80 c HN 0.819 nan 8.230 nan 0.000 0.436 81 R N 4.346 124.786 120.500 -0.100 0.000 2.297 81 R HA 0.721 5.062 4.340 0.001 0.000 0.308 81 R C -1.362 174.893 176.300 -0.076 0.000 1.029 81 R CA -0.147 55.897 56.100 -0.094 0.000 0.929 81 R CB 1.175 31.426 30.300 -0.081 0.000 1.046 81 R HN 0.613 nan 8.270 nan 0.000 0.461 82 V N 5.265 125.138 119.914 -0.068 0.000 2.482 82 V HA 0.270 4.391 4.120 0.001 0.000 0.295 82 V C -0.522 175.552 176.094 -0.034 0.000 1.026 82 V CA -0.792 61.469 62.300 -0.066 0.000 0.856 82 V CB 1.730 33.498 31.823 -0.091 0.000 1.001 82 V HN 0.691 nan 8.190 nan 0.000 0.424 83 K N 4.558 124.944 120.400 -0.024 0.000 2.185 83 K HA 0.583 4.904 4.320 0.001 0.000 0.269 83 K C -1.210 175.424 176.600 0.057 0.000 0.987 83 K CA -0.500 55.792 56.287 0.008 0.000 0.865 83 K CB 0.972 33.464 32.500 -0.013 0.000 1.090 83 K HN 0.868 nan 8.250 nan 0.000 0.450 84 H N 2.795 121.848 119.070 -0.029 0.000 3.085 84 H HA 0.100 4.656 4.556 0.001 0.000 0.356 84 H C -0.512 174.833 175.328 0.028 0.000 1.178 84 H CA -0.401 55.645 56.048 -0.003 0.000 1.214 84 H CB 1.982 31.732 29.762 -0.020 0.000 1.881 84 H HN 0.735 nan 8.280 nan 0.000 0.538 85 D N 1.666 122.016 120.400 -0.084 0.000 2.271 85 D HA -0.163 4.478 4.640 0.001 0.000 0.207 85 D C 1.904 178.325 176.300 0.201 0.000 0.983 85 D CA 1.814 55.840 54.000 0.044 0.000 0.878 85 D CB 0.170 40.939 40.800 -0.052 0.000 0.920 85 D HN 0.557 nan 8.370 nan 0.000 0.479 86 S N -0.523 115.453 115.700 0.459 0.000 2.371 86 S HA -0.066 4.405 4.470 0.001 0.000 0.224 86 S C 1.042 175.727 174.600 0.142 0.000 1.029 86 S CA 0.323 58.678 58.200 0.258 0.000 0.978 86 S CB -0.238 63.080 63.200 0.197 0.000 0.833 86 S HN 0.129 nan 8.310 nan 0.000 0.466 87 M N 0.963 120.644 119.600 0.135 0.000 2.314 87 M HA 0.602 5.083 4.480 0.001 0.000 0.342 87 M C 1.338 177.677 176.300 0.064 0.000 1.171 87 M CA -0.114 55.232 55.300 0.075 0.000 1.098 87 M CB 1.217 33.850 32.600 0.055 0.000 1.559 87 M HN 0.177 nan 8.290 nan 0.000 0.459 88 A N 1.162 124.009 122.820 0.044 0.000 1.854 88 A HA 0.045 4.366 4.320 0.001 0.000 0.214 88 A C 0.714 178.315 177.584 0.028 0.000 1.192 88 A CA 1.170 53.227 52.037 0.034 0.000 0.611 88 A CB 0.085 19.102 19.000 0.027 0.000 0.832 88 A HN 0.771 nan 8.150 nan 0.000 0.442 89 E N -0.497 119.717 120.200 0.024 0.000 2.212 89 E HA 0.403 4.754 4.350 0.001 0.000 0.268 89 E C -2.818 173.790 176.600 0.014 0.000 0.902 89 E CA -2.653 53.757 56.400 0.017 0.000 0.779 89 E CB 0.915 30.624 29.700 0.015 0.000 1.172 89 E HN -0.021 nan 8.360 nan 0.000 0.409 90 P HA -0.011 nan 4.420 nan 0.000 0.256 90 P C -0.711 176.579 177.300 -0.016 0.000 1.189 90 P CA 0.118 63.214 63.100 -0.006 0.000 0.808 90 P CB 0.052 31.742 31.700 -0.016 0.000 0.793 91 K N 2.128 122.519 120.400 -0.015 0.000 2.363 91 K HA 0.234 4.555 4.320 0.001 0.000 0.289 91 K C 0.624 177.193 176.600 -0.052 0.000 1.063 91 K CA 0.221 56.495 56.287 -0.022 0.000 0.967 91 K CB -0.153 32.341 32.500 -0.010 0.000 0.987 91 K HN 0.228 nan 8.250 nan 0.000 0.473 92 T N 1.872 116.377 114.554 -0.082 0.000 2.824 92 T HA 0.576 4.926 4.350 0.001 0.000 0.280 92 T C -0.802 173.770 174.700 -0.213 0.000 0.995 92 T CA -0.857 61.144 62.100 -0.165 0.000 1.009 92 T CB 0.571 69.301 68.868 -0.229 0.000 0.955 92 T HN 0.288 nan 8.240 nan 0.000 0.452 93 V N 3.939 123.734 119.914 -0.199 0.000 2.540 93 V HA 0.671 4.791 4.120 0.001 0.000 0.302 93 V C -1.339 174.682 176.094 -0.122 0.000 1.035 93 V CA -1.156 61.078 62.300 -0.110 0.000 0.873 93 V CB 0.707 32.540 31.823 0.017 0.000 0.992 93 V HN 0.851 nan 8.190 nan 0.000 0.428 94 Y N 3.058 123.420 120.300 0.104 0.000 2.299 94 Y HA 0.434 4.984 4.550 0.001 0.000 0.326 94 Y C 0.115 176.140 175.900 0.209 0.000 1.164 94 Y CA -0.012 58.175 58.100 0.145 0.000 1.234 94 Y CB 1.097 39.617 38.460 0.099 0.000 1.219 94 Y HN 0.932 nan 8.280 nan 0.000 0.497 95 W N 5.209 126.652 121.300 0.239 0.000 2.368 95 W HA 0.151 4.811 4.660 0.001 0.000 0.316 95 W C -0.524 176.104 176.519 0.181 0.000 1.375 95 W CA -0.824 56.624 57.345 0.172 0.000 1.261 95 W CB 0.377 29.916 29.460 0.133 0.000 1.298 95 W HN 0.409 nan 8.180 nan 0.000 0.539 96 D N 7.213 127.415 120.400 -0.330 0.000 2.485 96 D HA 0.058 4.698 4.640 0.001 0.000 0.229 96 D C 1.673 177.562 176.300 -0.686 0.000 1.101 96 D CA -0.256 53.472 54.000 -0.453 0.000 0.906 96 D CB 0.697 41.424 40.800 -0.121 0.000 1.019 96 D HN 0.610 nan 8.370 nan 0.000 0.516 97 R N 2.629 122.410 120.500 -1.199 0.000 2.228 97 R HA -0.221 4.120 4.340 0.001 0.000 0.264 97 R C 0.201 176.416 176.300 -0.142 0.000 1.179 97 R CA 1.237 56.915 56.100 -0.702 0.000 0.998 97 R CB -0.524 29.433 30.300 -0.571 0.000 0.885 97 R HN 0.345 nan 8.270 nan 0.000 0.466 98 D N 0.191 120.504 120.400 -0.146 0.000 2.323 98 D HA 0.148 4.789 4.640 0.001 0.000 0.209 98 D C 1.007 177.316 176.300 0.014 0.000 0.973 98 D CA 0.674 54.652 54.000 -0.037 0.000 0.874 98 D CB 0.193 40.964 40.800 -0.049 0.000 0.930 98 D HN 0.303 nan 8.370 nan 0.000 0.521 99 M N 0.000 119.617 119.600 0.029 0.000 2.572 99 M HA 0.000 4.481 4.480 0.001 0.000 0.227 99 M CA 0.000 55.348 55.300 0.079 0.000 0.988 99 M CB 0.000 32.639 32.600 0.065 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411