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 3huw_1_O DATA FIRST_RESID 2 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYRAL IEKLGIRG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.293 177.300 -0.012 0.000 1.155 2 P CA 0.000 63.086 63.100 -0.023 0.000 0.800 2 P CB 0.000 31.684 31.700 -0.026 0.000 0.726 3 I N 0.034 120.597 120.570 -0.011 0.000 2.378 3 I HA 0.571 4.741 4.170 0.000 0.000 0.291 3 I C -0.124 175.992 176.117 -0.002 0.000 0.992 3 I CA -0.528 60.770 61.300 -0.003 0.000 1.154 3 I CB 0.713 38.712 38.000 -0.002 0.000 1.315 3 I HN 0.447 nan 8.210 nan 0.000 0.448 4 T N 2.741 117.296 114.554 0.002 0.000 2.918 4 T HA 0.220 4.570 4.350 0.000 0.000 0.302 4 T C 1.197 175.899 174.700 0.003 0.000 1.045 4 T CA -0.304 61.797 62.100 0.002 0.000 1.114 4 T CB 0.973 69.842 68.868 0.003 0.000 0.965 4 T HN 0.876 nan 8.240 nan 0.000 0.540 5 K N 1.089 121.491 120.400 0.002 0.000 2.362 5 K HA -0.207 4.114 4.320 0.000 0.000 0.202 5 K C 1.293 177.896 176.600 0.006 0.000 1.045 5 K CA 1.627 57.917 56.287 0.004 0.000 0.936 5 K CB -0.138 32.364 32.500 0.003 0.000 0.747 5 K HN 0.677 nan 8.250 nan 0.000 0.467 6 E N 1.582 121.785 120.200 0.005 0.000 2.042 6 E HA -0.082 4.268 4.350 0.000 0.000 0.189 6 E C 1.773 178.378 176.600 0.008 0.000 0.974 6 E CA 1.285 57.688 56.400 0.006 0.000 0.806 6 E CB -0.039 29.663 29.700 0.004 0.000 0.769 6 E HN 0.429 nan 8.360 nan 0.000 0.451 7 E N 0.887 121.092 120.200 0.009 0.000 2.160 7 E HA -0.229 4.121 4.350 0.000 0.000 0.195 7 E C 1.883 178.495 176.600 0.019 0.000 0.991 7 E CA 1.089 57.497 56.400 0.013 0.000 0.810 7 E CB -0.021 29.687 29.700 0.013 0.000 0.742 7 E HN 0.088 nan 8.360 nan 0.000 0.466 8 K N 0.508 120.918 120.400 0.017 0.000 1.991 8 K HA -0.186 4.134 4.320 0.000 0.000 0.207 8 K C 2.237 178.852 176.600 0.025 0.000 1.045 8 K CA 1.070 57.370 56.287 0.022 0.000 0.937 8 K CB 0.141 32.650 32.500 0.015 0.000 0.720 8 K HN -0.084 nan 8.250 nan 0.000 0.438 9 Q N 1.437 121.247 119.800 0.017 0.000 2.012 9 Q HA -0.280 4.061 4.340 0.000 0.000 0.211 9 Q C 2.001 178.010 176.000 0.015 0.000 1.009 9 Q CA 2.526 58.338 55.803 0.015 0.000 0.866 9 Q CB -0.653 28.091 28.738 0.010 0.000 0.945 9 Q HN 0.545 nan 8.270 nan 0.000 0.414 10 K N -0.001 120.404 120.400 0.008 0.000 2.097 10 K HA -0.200 4.120 4.320 0.000 0.000 0.214 10 K C 2.014 178.614 176.600 0.001 0.000 1.052 10 K CA 2.257 58.542 56.287 -0.003 0.000 0.932 10 K CB -0.799 31.698 32.500 -0.005 0.000 0.716 10 K HN 0.038 nan 8.250 nan 0.000 0.455 11 V N 1.932 121.870 119.914 0.039 0.000 2.223 11 V HA -0.255 3.866 4.120 0.000 0.000 0.244 11 V C 2.522 178.693 176.094 0.129 0.000 1.045 11 V CA 2.127 64.491 62.300 0.107 0.000 1.000 11 V CB -0.465 31.438 31.823 0.134 0.000 0.635 11 V HN 0.354 nan 8.190 nan 0.000 0.445 12 I N -0.240 120.383 120.570 0.088 0.000 2.236 12 I HA -0.332 3.839 4.170 0.000 0.000 0.249 12 I C 1.989 178.130 176.117 0.040 0.000 1.102 12 I CA 1.665 63.008 61.300 0.071 0.000 1.365 12 I CB -0.343 37.680 38.000 0.038 0.000 1.051 12 I HN 0.436 nan 8.210 nan 0.000 0.420 13 Q N -0.171 119.635 119.800 0.010 0.000 2.225 13 Q HA -0.027 4.313 4.340 0.000 0.000 0.222 13 Q C 1.079 177.036 176.000 -0.072 0.000 0.887 13 Q CA 0.034 55.825 55.803 -0.021 0.000 0.958 13 Q CB 0.396 29.125 28.738 -0.014 0.000 1.058 13 Q HN 0.340 nan 8.270 nan 0.000 0.459 14 E N -1.045 119.086 120.200 -0.116 0.000 2.467 14 E HA 0.100 4.451 4.350 0.000 0.000 0.213 14 E C 0.251 176.518 176.600 -0.554 0.000 0.823 14 E CA 0.348 56.549 56.400 -0.332 0.000 1.233 14 E CB 0.439 29.894 29.700 -0.408 0.000 1.233 14 E HN 0.270 nan 8.360 nan 0.000 0.585 15 F N 0.427 120.350 119.950 -0.045 0.000 2.728 15 F HA 0.533 5.060 4.527 0.000 0.000 0.314 15 F C 0.893 176.638 175.800 -0.092 0.000 1.094 15 F CA -0.146 57.820 58.000 -0.057 0.000 1.217 15 F CB 0.480 39.450 39.000 -0.049 0.000 1.056 15 F HN -0.016 nan 8.300 nan 0.000 0.577 16 A N 0.955 123.788 122.820 0.021 0.000 2.615 16 A HA -0.003 4.318 4.320 0.000 0.000 0.230 16 A C 1.434 178.907 177.584 -0.185 0.000 1.062 16 A CA 0.095 52.063 52.037 -0.114 0.000 0.758 16 A CB 0.354 19.286 19.000 -0.112 0.000 0.995 16 A HN 0.269 nan 8.150 nan 0.000 0.511 17 R N -0.044 120.186 120.500 -0.449 0.000 2.317 17 R HA 0.241 4.581 4.340 0.000 0.000 0.208 17 R C -0.891 175.229 176.300 -0.299 0.000 0.914 17 R CA 0.536 56.401 56.100 -0.393 0.000 1.060 17 R CB -0.745 29.281 30.300 -0.456 0.000 1.015 17 R HN 0.851 nan 8.270 nan 0.000 0.498 18 F N -3.989 115.980 119.950 0.032 0.000 2.885 18 F HA 0.320 4.847 4.527 0.000 0.000 0.331 18 F C -3.212 172.600 175.800 0.020 0.000 1.135 18 F CA -2.990 55.023 58.000 0.021 0.000 0.911 18 F CB -0.256 38.756 39.000 0.020 0.000 1.316 18 F HN -0.280 nan 8.300 nan 0.000 0.454 19 P HA 0.369 nan 4.420 nan 0.000 0.267 19 P C 0.874 178.360 177.300 0.310 0.000 1.201 19 P CA 2.340 65.569 63.100 0.215 0.000 0.775 19 P CB 0.722 32.504 31.700 0.136 0.000 0.854 20 G N 1.472 110.381 108.800 0.181 0.000 2.363 20 G HA2 -0.278 3.682 3.960 0.000 0.000 0.238 20 G HA3 -0.278 3.682 3.960 0.000 0.000 0.238 20 G C 0.341 175.350 174.900 0.183 0.000 1.062 20 G CA 0.281 45.487 45.100 0.176 0.000 0.629 20 G HN 0.728 nan 8.290 nan 0.000 0.514 21 D N 1.951 122.473 120.400 0.205 0.000 2.433 21 D HA 0.343 4.984 4.640 0.000 0.000 0.274 21 D C 1.806 178.098 176.300 -0.013 0.000 1.344 21 D CA 1.385 55.396 54.000 0.018 0.000 0.989 21 D CB 0.377 40.868 40.800 -0.515 0.000 1.116 21 D HN 0.566 nan 8.370 nan 0.000 0.533 22 T N 0.367 114.938 114.554 0.028 0.000 3.021 22 T HA 0.243 4.593 4.350 0.000 0.000 0.245 22 T C 1.294 175.997 174.700 0.004 0.000 1.028 22 T CA 0.405 62.515 62.100 0.017 0.000 1.139 22 T CB -0.161 68.724 68.868 0.028 0.000 0.884 22 T HN 0.269 nan 8.240 nan 0.000 0.457 23 G N 0.866 109.673 108.800 0.011 0.000 2.783 23 G HA2 0.446 4.407 3.960 0.000 0.000 0.182 23 G HA3 0.446 4.407 3.960 0.000 0.000 0.182 23 G C -0.179 174.715 174.900 -0.009 0.000 1.516 23 G CA 0.145 45.248 45.100 0.005 0.000 1.079 23 G HN 1.263 nan 8.290 nan 0.000 0.573 24 S N -3.839 111.864 115.700 0.005 0.000 2.971 24 S HA -0.158 4.312 4.470 0.000 0.000 0.856 24 S C 1.168 175.778 174.600 0.017 0.000 0.951 24 S CA 0.762 58.969 58.200 0.013 0.000 1.380 24 S CB -1.313 61.864 63.200 -0.038 0.000 0.986 24 S HN 1.053 nan 8.310 nan 0.000 0.235 25 T N 4.743 119.336 114.554 0.065 0.000 2.544 25 T HA -0.194 4.157 4.350 0.000 0.000 0.264 25 T C 1.735 176.444 174.700 0.015 0.000 1.096 25 T CA 1.999 64.145 62.100 0.077 0.000 1.181 25 T CB -0.678 68.297 68.868 0.179 0.000 0.864 25 T HN 0.800 nan 8.240 nan 0.000 0.415 26 E N 0.450 120.657 120.200 0.011 0.000 2.246 26 E HA -0.212 4.138 4.350 0.000 0.000 0.232 26 E C 2.269 178.815 176.600 -0.091 0.000 1.087 26 E CA 1.473 57.856 56.400 -0.029 0.000 0.964 26 E CB -1.218 28.482 29.700 -0.001 0.000 0.827 26 E HN 0.363 nan 8.360 nan 0.000 0.476 27 V N 1.285 121.171 119.914 -0.048 0.000 2.221 27 V HA -0.289 3.831 4.120 0.000 0.000 0.240 27 V C 2.558 178.603 176.094 -0.082 0.000 1.041 27 V CA 2.118 64.391 62.300 -0.044 0.000 0.991 27 V CB -0.774 31.044 31.823 -0.008 0.000 0.634 27 V HN 0.293 nan 8.190 nan 0.000 0.450 28 Q N -0.496 119.276 119.800 -0.048 0.000 2.062 28 Q HA -0.349 3.991 4.340 0.000 0.000 0.216 28 Q C 2.092 178.050 176.000 -0.071 0.000 1.052 28 Q CA 3.246 59.023 55.803 -0.044 0.000 0.910 28 Q CB -0.968 27.754 28.738 -0.028 0.000 1.043 28 Q HN 0.541 nan 8.270 nan 0.000 0.425 29 V N 0.742 120.606 119.914 -0.084 0.000 2.223 29 V HA -0.407 3.714 4.120 0.000 0.000 0.253 29 V C 2.264 178.261 176.094 -0.160 0.000 1.061 29 V CA 2.386 64.622 62.300 -0.106 0.000 1.035 29 V CB -1.404 30.348 31.823 -0.119 0.000 0.653 29 V HN 0.628 nan 8.190 nan 0.000 0.454 30 A N -0.415 122.227 122.820 -0.296 0.000 1.883 30 A HA -0.229 4.091 4.320 0.000 0.000 0.217 30 A C 2.156 179.653 177.584 -0.145 0.000 1.186 30 A CA 2.317 54.134 52.037 -0.367 0.000 0.624 30 A CB -0.716 17.734 19.000 -0.918 0.000 0.822 30 A HN 0.503 nan 8.150 nan 0.000 0.444 31 L N -0.716 120.452 121.223 -0.091 0.000 2.265 31 L HA -0.061 4.280 4.340 0.000 0.000 0.215 31 L C 2.077 178.931 176.870 -0.028 0.000 1.117 31 L CA 1.400 56.225 54.840 -0.024 0.000 0.782 31 L CB -0.404 41.650 42.059 -0.009 0.000 0.914 31 L HN 0.425 nan 8.230 nan 0.000 0.441 32 L N -1.943 119.252 121.223 -0.046 0.000 2.145 32 L HA -0.107 4.233 4.340 0.000 0.000 0.201 32 L C 2.245 179.096 176.870 -0.031 0.000 1.075 32 L CA 1.173 55.993 54.840 -0.034 0.000 0.773 32 L CB -0.648 41.389 42.059 -0.036 0.000 0.936 32 L HN 0.131 nan 8.230 nan 0.000 0.451 33 T N 0.733 115.259 114.554 -0.046 0.000 2.751 33 T HA -0.263 4.087 4.350 0.000 0.000 0.268 33 T C 1.719 176.411 174.700 -0.013 0.000 1.045 33 T CA 1.738 63.817 62.100 -0.035 0.000 1.142 33 T CB -0.293 68.541 68.868 -0.057 0.000 0.851 33 T HN 0.114 nan 8.240 nan 0.000 0.474 34 L N 1.025 122.242 121.223 -0.009 0.000 2.056 34 L HA 0.051 4.391 4.340 0.000 0.000 0.207 34 L C 2.389 179.261 176.870 0.004 0.000 1.078 34 L CA 1.628 56.472 54.840 0.007 0.000 0.749 34 L CB -0.481 41.589 42.059 0.018 0.000 0.901 34 L HN 0.066 nan 8.230 nan 0.000 0.433 35 R N -0.456 120.041 120.500 -0.005 0.000 2.075 35 R HA -0.096 4.244 4.340 0.000 0.000 0.232 35 R C 2.298 178.595 176.300 -0.004 0.000 1.126 35 R CA 1.822 57.917 56.100 -0.008 0.000 0.963 35 R CB -0.534 29.758 30.300 -0.014 0.000 0.858 35 R HN 0.407 nan 8.270 nan 0.000 0.435 36 I N 1.451 122.021 120.570 -0.000 0.000 2.091 36 I HA -0.351 3.820 4.170 0.000 0.000 0.239 36 I C 1.680 177.812 176.117 0.025 0.000 1.061 36 I CA 1.703 63.009 61.300 0.010 0.000 1.317 36 I CB -0.467 37.537 38.000 0.006 0.000 1.031 36 I HN 0.289 nan 8.210 nan 0.000 0.401 37 N N 0.080 118.794 118.700 0.024 0.000 2.364 37 N HA -0.129 4.611 4.740 0.000 0.000 0.183 37 N C 1.831 177.366 175.510 0.041 0.000 1.022 37 N CA 0.271 53.341 53.050 0.034 0.000 0.883 37 N CB -0.010 38.494 38.487 0.028 0.000 0.965 37 N HN 0.258 nan 8.380 nan 0.000 0.438 38 R N 0.953 121.470 120.500 0.029 0.000 2.120 38 R HA 0.001 4.341 4.340 0.000 0.000 0.234 38 R C 1.990 178.320 176.300 0.050 0.000 1.123 38 R CA 0.671 56.786 56.100 0.026 0.000 0.975 38 R CB -0.440 29.858 30.300 -0.003 0.000 0.866 38 R HN 0.356 nan 8.270 nan 0.000 0.446 39 L N -0.658 120.596 121.223 0.052 0.000 2.168 39 L HA -0.003 4.337 4.340 0.000 0.000 0.203 39 L C 2.401 179.349 176.870 0.131 0.000 1.078 39 L CA 0.597 55.494 54.840 0.096 0.000 0.780 39 L CB -0.356 41.743 42.059 0.067 0.000 0.939 39 L HN 0.114 nan 8.230 nan 0.000 0.451 40 S N -0.293 115.463 115.700 0.092 0.000 2.419 40 S HA -0.208 4.262 4.470 0.000 0.000 0.235 40 S C 1.744 176.394 174.600 0.083 0.000 1.019 40 S CA 1.539 59.791 58.200 0.087 0.000 0.982 40 S CB 0.032 63.270 63.200 0.062 0.000 0.789 40 S HN 0.320 nan 8.310 nan 0.000 0.490 41 E N -0.113 120.140 120.200 0.089 0.000 2.075 41 E HA 0.069 4.419 4.350 0.000 0.000 0.190 41 E C 1.733 178.402 176.600 0.114 0.000 0.969 41 E CA 1.077 57.528 56.400 0.084 0.000 0.815 41 E CB -0.651 29.092 29.700 0.072 0.000 0.776 41 E HN 0.733 nan 8.360 nan 0.000 0.457 42 H N 0.789 119.877 119.070 0.031 0.000 2.251 42 H HA -0.091 4.466 4.556 0.000 0.000 0.294 42 H C 1.847 177.224 175.328 0.082 0.000 1.078 42 H CA 2.134 58.194 56.048 0.020 0.000 1.246 42 H CB -0.427 29.301 29.762 -0.057 0.000 1.358 42 H HN 0.076 nan 8.280 nan 0.000 0.488 43 L N 0.050 121.320 121.223 0.079 0.000 2.127 43 L HA -0.172 4.168 4.340 0.000 0.000 0.211 43 L C 2.332 179.199 176.870 -0.006 0.000 1.089 43 L CA 1.558 56.408 54.840 0.016 0.000 0.757 43 L CB -0.494 41.634 42.059 0.114 0.000 0.899 43 L HN 0.308 nan 8.230 nan 0.000 0.434 44 K N -0.510 119.903 120.400 0.022 0.000 2.611 44 K HA -0.020 4.300 4.320 0.000 0.000 0.193 44 K C 0.998 177.592 176.600 -0.010 0.000 1.026 44 K CA 0.071 56.363 56.287 0.009 0.000 1.063 44 K CB 0.273 32.788 32.500 0.025 0.000 0.839 44 K HN 0.132 nan 8.250 nan 0.000 0.505 45 V N -1.469 118.432 119.914 -0.022 0.000 4.197 45 V HA 0.002 4.122 4.120 0.000 0.000 0.176 45 V C -0.168 175.850 176.094 -0.127 0.000 1.208 45 V CA -0.129 62.139 62.300 -0.052 0.000 1.306 45 V CB 0.043 31.883 31.823 0.029 0.000 1.585 45 V HN 0.135 nan 8.190 nan 0.000 0.552 46 H N 3.234 122.113 119.070 -0.319 0.000 3.563 46 H HA 0.141 4.697 4.556 0.000 0.000 0.219 46 H C 1.366 176.548 175.328 -0.243 0.000 1.771 46 H CA -0.057 55.807 56.048 -0.305 0.000 1.458 46 H CB -0.508 28.974 29.762 -0.468 0.000 1.796 46 H HN 0.487 nan 8.280 nan 0.000 0.652 47 K N 0.295 120.633 120.400 -0.104 0.000 2.442 47 K HA -0.083 4.237 4.320 0.000 0.000 0.198 47 K C 1.138 177.608 176.600 -0.217 0.000 1.042 47 K CA 0.733 56.949 56.287 -0.118 0.000 0.958 47 K CB 0.270 32.719 32.500 -0.084 0.000 0.766 47 K HN 0.129 nan 8.250 nan 0.000 0.474 48 K N 1.515 121.787 120.400 -0.214 0.000 2.305 48 K HA -0.026 4.294 4.320 0.000 0.000 0.199 48 K C 0.284 176.617 176.600 -0.445 0.000 1.047 48 K CA 0.360 56.460 56.287 -0.311 0.000 0.976 48 K CB -0.109 32.312 32.500 -0.131 0.000 0.765 48 K HN 0.249 nan 8.250 nan 0.000 0.474 49 D N 1.083 121.352 120.400 -0.219 0.000 2.342 49 D HA -0.063 4.577 4.640 0.000 0.000 0.260 49 D C 0.554 176.823 176.300 -0.053 0.000 1.278 49 D CA 0.353 54.328 54.000 -0.041 0.000 0.910 49 D CB 0.466 41.336 40.800 0.118 0.000 1.079 49 D HN 0.129 nan 8.370 nan 0.000 0.496 50 H N 3.242 122.446 119.070 0.223 0.000 2.406 50 H HA -0.021 4.535 4.556 0.000 0.000 0.304 50 H C 1.246 176.682 175.328 0.180 0.000 1.042 50 H CA 0.612 56.759 56.048 0.165 0.000 1.360 50 H CB -0.095 29.693 29.762 0.043 0.000 1.448 50 H HN 0.600 nan 8.280 nan 0.000 0.553 51 H N 0.530 119.725 119.070 0.209 0.000 2.437 51 H HA -0.112 4.445 4.556 0.000 0.000 0.296 51 H C 2.251 177.641 175.328 0.104 0.000 1.121 51 H CA 1.624 57.748 56.048 0.127 0.000 1.255 51 H CB -0.087 29.725 29.762 0.083 0.000 1.366 51 H HN 0.135 nan 8.280 nan 0.000 0.512 52 S N -0.858 114.995 115.700 0.255 0.000 2.348 52 S HA -0.170 4.301 4.470 0.000 0.000 0.219 52 S C 1.996 176.698 174.600 0.171 0.000 1.033 52 S CA 0.807 59.105 58.200 0.164 0.000 0.974 52 S CB -0.332 62.960 63.200 0.154 0.000 0.868 52 S HN 0.681 nan 8.310 nan 0.000 0.459 53 H N 1.866 121.017 119.070 0.136 0.000 2.466 53 H HA -0.107 4.449 4.556 0.000 0.000 0.297 53 H C 2.373 177.748 175.328 0.078 0.000 1.113 53 H CA 1.506 57.624 56.048 0.116 0.000 1.273 53 H CB -0.042 29.817 29.762 0.162 0.000 1.371 53 H HN 0.261 nan 8.280 nan 0.000 0.528 54 R N 0.173 120.680 120.500 0.012 0.000 2.062 54 R HA -0.084 4.256 4.340 0.000 0.000 0.231 54 R C 2.709 178.964 176.300 -0.075 0.000 1.136 54 R CA 1.302 57.357 56.100 -0.075 0.000 0.948 54 R CB -0.645 29.655 30.300 -0.001 0.000 0.845 54 R HN 0.368 nan 8.270 nan 0.000 0.430 55 G N 2.102 110.894 108.800 -0.014 0.000 2.513 55 G HA2 -0.329 3.631 3.960 0.000 0.000 0.219 55 G HA3 -0.329 3.631 3.960 0.000 0.000 0.219 55 G C 1.332 176.206 174.900 -0.043 0.000 1.160 55 G CA 1.040 46.129 45.100 -0.018 0.000 0.767 55 G HN 0.339 nan 8.290 nan 0.000 0.571 56 L N 0.845 122.040 121.223 -0.046 0.000 1.963 56 L HA -0.079 4.261 4.340 0.000 0.000 0.220 56 L C 2.751 179.558 176.870 -0.104 0.000 1.076 56 L CA 1.673 56.480 54.840 -0.055 0.000 0.772 56 L CB -0.967 41.080 42.059 -0.020 0.000 0.892 56 L HN 0.266 nan 8.230 nan 0.000 0.435 57 L N -1.349 119.748 121.223 -0.211 0.000 2.197 57 L HA -0.295 4.045 4.340 0.000 0.000 0.215 57 L C 2.549 179.361 176.870 -0.096 0.000 1.095 57 L CA 1.794 56.524 54.840 -0.183 0.000 0.764 57 L CB -0.425 41.483 42.059 -0.251 0.000 0.897 57 L HN 0.455 nan 8.230 nan 0.000 0.436 58 M N -1.713 117.841 119.600 -0.078 0.000 2.236 58 M HA -0.140 4.340 4.480 0.000 0.000 0.266 58 M C 2.317 178.594 176.300 -0.038 0.000 1.070 58 M CA 1.426 56.696 55.300 -0.049 0.000 1.137 58 M CB -0.175 32.402 32.600 -0.039 0.000 1.378 58 M HN 0.226 nan 8.290 nan 0.000 0.426 59 M N -0.321 119.257 119.600 -0.037 0.000 2.099 59 M HA -0.136 4.344 4.480 0.000 0.000 0.262 59 M C 2.224 178.510 176.300 -0.024 0.000 1.067 59 M CA 1.233 56.516 55.300 -0.027 0.000 1.124 59 M CB -0.657 31.929 32.600 -0.023 0.000 1.353 59 M HN 0.085 nan 8.290 nan 0.000 0.410 60 V N 0.874 120.772 119.914 -0.026 0.000 2.453 60 V HA -0.231 3.889 4.120 0.000 0.000 0.252 60 V C 2.558 178.642 176.094 -0.015 0.000 1.068 60 V CA 2.173 64.462 62.300 -0.018 0.000 1.070 60 V CB -1.632 30.180 31.823 -0.019 0.000 0.664 60 V HN 0.649 nan 8.190 nan 0.000 0.461 61 G N -1.135 107.652 108.800 -0.023 0.000 2.434 61 G HA2 -0.332 3.628 3.960 0.000 0.000 0.214 61 G HA3 -0.332 3.628 3.960 0.000 0.000 0.214 61 G C 1.464 176.356 174.900 -0.013 0.000 1.202 61 G CA 0.941 46.031 45.100 -0.018 0.000 0.788 61 G HN 0.488 nan 8.290 nan 0.000 0.539 62 Q N 0.142 119.932 119.800 -0.017 0.000 2.112 62 Q HA -0.120 4.221 4.340 0.000 0.000 0.206 62 Q C 2.499 178.494 176.000 -0.008 0.000 0.987 62 Q CA 1.976 57.769 55.803 -0.016 0.000 0.858 62 Q CB -0.257 28.469 28.738 -0.021 0.000 0.905 62 Q HN 0.530 nan 8.270 nan 0.000 0.420 63 R N -0.269 120.226 120.500 -0.008 0.000 2.073 63 R HA -0.147 4.193 4.340 0.000 0.000 0.234 63 R C 2.370 178.679 176.300 0.015 0.000 1.134 63 R CA 1.636 57.735 56.100 -0.002 0.000 0.952 63 R CB -0.267 30.027 30.300 -0.010 0.000 0.850 63 R HN 0.217 nan 8.270 nan 0.000 0.433 64 R N -0.015 120.492 120.500 0.012 0.000 2.159 64 R HA -0.165 4.175 4.340 0.000 0.000 0.237 64 R C 2.015 178.329 176.300 0.022 0.000 1.131 64 R CA 1.588 57.700 56.100 0.020 0.000 0.982 64 R CB 0.031 30.338 30.300 0.010 0.000 0.868 64 R HN 0.123 nan 8.270 nan 0.000 0.453 65 R N 0.003 120.512 120.500 0.016 0.000 2.060 65 R HA -0.037 4.303 4.340 0.000 0.000 0.225 65 R C 2.150 178.479 176.300 0.048 0.000 1.155 65 R CA 1.027 57.139 56.100 0.020 0.000 0.930 65 R CB -0.916 29.385 30.300 0.002 0.000 0.829 65 R HN 0.054 nan 8.270 nan 0.000 0.433 66 L N 0.713 121.964 121.223 0.045 0.000 2.054 66 L HA -0.234 4.106 4.340 0.000 0.000 0.220 66 L C 2.129 179.076 176.870 0.128 0.000 1.081 66 L CA 1.703 56.596 54.840 0.088 0.000 0.780 66 L CB -0.864 41.225 42.059 0.050 0.000 0.893 66 L HN 0.192 nan 8.230 nan 0.000 0.438 67 L N -1.612 119.669 121.223 0.096 0.000 2.362 67 L HA -0.145 4.195 4.340 0.000 0.000 0.219 67 L C 2.656 179.533 176.870 0.012 0.000 1.134 67 L CA 0.777 55.693 54.840 0.125 0.000 0.807 67 L CB -0.391 41.774 42.059 0.177 0.000 0.927 67 L HN 0.233 nan 8.230 nan 0.000 0.447 68 R N -1.168 119.341 120.500 0.015 0.000 2.080 68 R HA -0.157 4.184 4.340 0.000 0.000 0.222 68 R C 2.376 178.667 176.300 -0.014 0.000 1.107 68 R CA 0.941 57.018 56.100 -0.039 0.000 0.980 68 R CB -0.200 30.097 30.300 -0.005 0.000 0.879 68 R HN 0.253 nan 8.270 nan 0.000 0.439 69 Y N 1.535 121.801 120.300 -0.056 0.000 2.089 69 Y HA -0.269 4.282 4.550 0.000 0.000 0.282 69 Y C 1.952 177.825 175.900 -0.046 0.000 1.139 69 Y CA 1.775 59.849 58.100 -0.042 0.000 1.123 69 Y CB -0.701 37.746 38.460 -0.021 0.000 0.980 69 Y HN 0.114 nan 8.280 nan 0.000 0.493 70 L N 1.103 122.250 121.223 -0.127 0.000 2.127 70 L HA -0.208 4.132 4.340 0.000 0.000 0.211 70 L C 2.368 179.122 176.870 -0.195 0.000 1.089 70 L CA 2.261 56.989 54.840 -0.187 0.000 0.757 70 L CB -1.192 40.904 42.059 0.062 0.000 0.899 70 L HN 0.555 nan 8.230 nan 0.000 0.434 71 Q N -0.285 119.335 119.800 -0.299 0.000 2.123 71 Q HA -0.242 4.098 4.340 0.000 0.000 0.199 71 Q C 2.453 178.265 176.000 -0.313 0.000 0.966 71 Q CA 1.592 57.072 55.803 -0.539 0.000 0.845 71 Q CB -0.101 28.117 28.738 -0.866 0.000 0.907 71 Q HN 0.638 nan 8.270 nan 0.000 0.439 72 R N -0.152 120.194 120.500 -0.255 0.000 2.090 72 R HA -0.090 4.250 4.340 0.000 0.000 0.228 72 R C 1.785 177.968 176.300 -0.194 0.000 1.110 72 R CA 1.142 57.129 56.100 -0.188 0.000 0.973 72 R CB 0.165 30.382 30.300 -0.138 0.000 0.869 72 R HN 0.152 nan 8.270 nan 0.000 0.440 73 E N 0.514 120.537 120.200 -0.296 0.000 2.150 73 E HA -0.103 4.248 4.350 0.000 0.000 0.193 73 E C -0.341 176.163 176.600 -0.160 0.000 0.985 73 E CA 1.013 57.243 56.400 -0.283 0.000 0.814 73 E CB -0.024 29.371 29.700 -0.508 0.000 0.752 73 E HN 0.336 nan 8.360 nan 0.000 0.466 74 D N -1.556 118.767 120.400 -0.128 0.000 2.301 74 D HA 0.043 4.683 4.640 0.000 0.000 0.203 74 D C -2.226 174.072 176.300 -0.002 0.000 1.300 74 D CA -0.955 53.013 54.000 -0.053 0.000 0.899 74 D CB 1.280 42.061 40.800 -0.032 0.000 1.597 74 D HN -0.267 nan 8.370 nan 0.000 0.538 75 P HA -0.224 nan 4.420 nan 0.000 0.216 75 P C 1.093 178.470 177.300 0.129 0.000 1.150 75 P CA 1.063 64.207 63.100 0.073 0.000 0.843 75 P CB 0.545 32.268 31.700 0.038 0.000 0.787 76 E N 1.959 122.201 120.200 0.069 0.000 2.005 76 E HA -0.206 4.144 4.350 0.000 0.000 0.198 76 E C 1.941 178.579 176.600 0.063 0.000 1.010 76 E CA 1.613 58.047 56.400 0.057 0.000 0.825 76 E CB -1.051 28.669 29.700 0.033 0.000 0.769 76 E HN 0.283 nan 8.360 nan 0.000 0.456 77 R N -0.379 120.157 120.500 0.059 0.000 2.526 77 R HA -0.046 4.295 4.340 0.000 0.000 0.223 77 R C 1.276 177.631 176.300 0.091 0.000 1.250 77 R CA 0.600 56.734 56.100 0.056 0.000 1.227 77 R CB -0.525 29.800 30.300 0.042 0.000 1.109 77 R HN 0.321 nan 8.270 nan 0.000 0.499 78 Y N 0.696 120.984 120.300 -0.020 0.000 2.624 78 Y HA 0.251 4.801 4.550 0.001 0.000 0.260 78 Y C 1.771 177.662 175.900 -0.015 0.000 1.090 78 Y CA 0.081 58.165 58.100 -0.026 0.000 1.347 78 Y CB 0.066 38.505 38.460 -0.035 0.000 1.349 78 Y HN -0.120 nan 8.280 nan 0.000 0.502 79 R N 1.304 121.582 120.500 -0.370 0.000 2.112 79 R HA -0.213 4.128 4.340 0.000 0.000 0.242 79 R C 2.450 178.598 176.300 -0.253 0.000 1.137 79 R CA 1.824 57.682 56.100 -0.403 0.000 0.944 79 R CB -1.154 29.088 30.300 -0.096 0.000 0.857 79 R HN 0.486 nan 8.270 nan 0.000 0.435 80 A N 1.823 124.575 122.820 -0.114 0.000 1.881 80 A HA -0.261 4.059 4.320 0.000 0.000 0.219 80 A C 2.086 179.634 177.584 -0.060 0.000 1.215 80 A CA 1.894 53.901 52.037 -0.050 0.000 0.648 80 A CB -0.831 18.167 19.000 -0.003 0.000 0.832 80 A HN 0.287 nan 8.150 nan 0.000 0.455 81 L N -0.195 120.967 121.223 -0.101 0.000 1.910 81 L HA -0.146 4.194 4.340 0.000 0.000 0.221 81 L C 2.226 178.983 176.870 -0.188 0.000 1.084 81 L CA 2.189 56.958 54.840 -0.119 0.000 0.779 81 L CB -0.841 41.139 42.059 -0.132 0.000 0.888 81 L HN 0.504 nan 8.230 nan 0.000 0.432 82 I N 0.035 120.411 120.570 -0.325 0.000 2.132 82 I HA -0.396 3.774 4.170 0.000 0.000 0.238 82 I C 2.474 178.482 176.117 -0.183 0.000 1.012 82 I CA 2.460 63.583 61.300 -0.294 0.000 1.288 82 I CB -0.980 36.720 38.000 -0.500 0.000 0.997 82 I HN 0.701 nan 8.210 nan 0.000 0.402 83 E N 0.969 121.054 120.200 -0.191 0.000 2.065 83 E HA -0.273 4.077 4.350 0.000 0.000 0.201 83 E C 1.840 178.417 176.600 -0.039 0.000 1.016 83 E CA 1.541 57.881 56.400 -0.099 0.000 0.818 83 E CB -0.286 29.357 29.700 -0.095 0.000 0.749 83 E HN 0.420 nan 8.360 nan 0.000 0.453 84 K N 0.211 120.605 120.400 -0.011 0.000 2.643 84 K HA -0.011 4.309 4.320 0.000 0.000 0.193 84 K C 1.346 178.021 176.600 0.126 0.000 1.027 84 K CA 0.257 56.589 56.287 0.076 0.000 1.033 84 K CB -0.039 32.552 32.500 0.151 0.000 0.827 84 K HN 0.277 nan 8.250 nan 0.000 0.500 85 L N -1.240 120.000 121.223 0.028 0.000 3.360 85 L HA 0.156 4.496 4.340 0.000 0.000 0.303 85 L C 0.073 176.938 176.870 -0.008 0.000 1.218 85 L CA -0.049 54.797 54.840 0.010 0.000 1.059 85 L CB 0.757 42.747 42.059 -0.115 0.000 1.468 85 L HN 0.213 nan 8.230 nan 0.000 0.614 86 G N 2.309 111.100 108.800 -0.015 0.000 2.402 86 G HA2 -0.239 3.721 3.960 0.000 0.000 0.241 86 G HA3 -0.239 3.721 3.960 0.000 0.000 0.241 86 G C -0.622 174.265 174.900 -0.021 0.000 0.871 86 G CA 0.276 45.368 45.100 -0.014 0.000 1.232 86 G HN 0.246 nan 8.290 nan 0.000 0.369 87 I N 1.043 121.593 120.570 -0.033 0.000 3.195 87 I HA 0.686 4.856 4.170 0.000 0.000 0.313 87 I C 0.424 176.534 176.117 -0.011 0.000 1.237 87 I CA -1.382 59.904 61.300 -0.023 0.000 0.963 87 I CB 2.267 40.245 38.000 -0.037 0.000 1.278 87 I HN 0.694 nan 8.210 nan 0.000 0.460 88 R N 1.026 121.531 120.500 0.008 0.000 1.108 88 R HA -0.061 4.279 4.340 0.000 0.000 0.425 88 R C -0.791 175.519 176.300 0.017 0.000 1.347 88 R CA 0.516 56.629 56.100 0.022 0.000 1.080 88 R CB -0.855 29.465 30.300 0.033 0.000 3.248 88 R HN 1.021 nan 8.270 nan 0.000 0.507 89 G N 0.000 108.812 108.800 0.021 0.000 5.446 89 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 89 G CA 0.000 45.111 45.100 0.017 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925