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 1ibk_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 0.000 177.285 177.300 -0.025 0.000 1.155 2 P CA 0.000 63.079 63.100 -0.036 0.000 0.800 2 P CB 0.000 31.678 31.700 -0.036 0.000 0.726 3 I N 0.959 121.513 120.570 -0.027 0.000 2.287 3 I HA 0.321 4.491 4.170 0.000 0.000 0.290 3 I C 0.615 176.722 176.117 -0.017 0.000 1.069 3 I CA -0.505 60.783 61.300 -0.020 0.000 1.237 3 I CB 0.827 38.813 38.000 -0.023 0.000 1.418 3 I HN 0.346 nan 8.210 nan 0.000 0.481 4 T N 1.919 116.466 114.554 -0.012 0.000 2.930 4 T HA 0.190 4.540 4.350 0.000 0.000 0.306 4 T C 1.088 175.783 174.700 -0.008 0.000 1.045 4 T CA -0.632 61.462 62.100 -0.010 0.000 1.134 4 T CB 1.312 70.176 68.868 -0.007 0.000 0.961 4 T HN 0.558 nan 8.240 nan 0.000 0.545 5 K N 1.601 121.996 120.400 -0.008 0.000 2.013 5 K HA -0.269 4.051 4.320 0.000 0.000 0.225 5 K C 2.482 179.080 176.600 -0.004 0.000 1.056 5 K CA 2.239 58.522 56.287 -0.007 0.000 0.971 5 K CB -0.303 32.194 32.500 -0.006 0.000 0.731 5 K HN 0.875 nan 8.250 nan 0.000 0.450 6 E N 1.430 121.628 120.200 -0.002 0.000 2.049 6 E HA -0.307 4.043 4.350 0.000 0.000 0.198 6 E C 2.022 178.624 176.600 0.002 0.000 1.007 6 E CA 1.813 58.213 56.400 0.000 0.000 0.809 6 E CB -0.653 29.047 29.700 0.000 0.000 0.749 6 E HN 0.586 nan 8.360 nan 0.000 0.450 7 E N 1.840 122.041 120.200 0.002 0.000 2.171 7 E HA -0.253 4.097 4.350 0.000 0.000 0.197 7 E C 2.191 178.795 176.600 0.007 0.000 0.997 7 E CA 1.536 57.939 56.400 0.004 0.000 0.810 7 E CB -0.050 29.651 29.700 0.001 0.000 0.738 7 E HN 0.310 nan 8.360 nan 0.000 0.467 8 K N 0.257 120.658 120.400 0.002 0.000 1.975 8 K HA -0.175 4.145 4.320 0.000 0.000 0.210 8 K C 2.365 178.970 176.600 0.008 0.000 1.041 8 K CA 1.485 57.773 56.287 0.001 0.000 0.942 8 K CB -0.126 32.370 32.500 -0.008 0.000 0.729 8 K HN 0.111 nan 8.250 nan 0.000 0.439 9 Q N 0.692 120.495 119.800 0.005 0.000 2.197 9 Q HA -0.291 4.049 4.340 0.000 0.000 0.211 9 Q C 1.955 177.965 176.000 0.017 0.000 0.993 9 Q CA 2.256 58.064 55.803 0.007 0.000 0.883 9 Q CB -0.275 28.465 28.738 0.003 0.000 0.916 9 Q HN 0.233 nan 8.270 nan 0.000 0.418 10 K N 0.912 121.323 120.400 0.018 0.000 2.074 10 K HA -0.178 4.142 4.320 0.000 0.000 0.209 10 K C 1.687 178.317 176.600 0.049 0.000 1.048 10 K CA 2.059 58.360 56.287 0.024 0.000 0.926 10 K CB -0.526 31.986 32.500 0.020 0.000 0.713 10 K HN 0.143 nan 8.250 nan 0.000 0.444 11 V N 0.848 120.802 119.914 0.068 0.000 2.358 11 V HA -0.157 3.963 4.120 0.000 0.000 0.246 11 V C 2.465 178.660 176.094 0.168 0.000 1.047 11 V CA 1.827 64.210 62.300 0.139 0.000 1.035 11 V CB -0.587 31.293 31.823 0.095 0.000 0.658 11 V HN 0.281 nan 8.190 nan 0.000 0.452 12 I N 0.221 120.839 120.570 0.079 0.000 2.151 12 I HA -0.354 3.816 4.170 0.000 0.000 0.243 12 I C 2.868 179.021 176.117 0.059 0.000 1.080 12 I CA 1.977 63.311 61.300 0.056 0.000 1.339 12 I CB -0.379 37.628 38.000 0.011 0.000 1.039 12 I HN 0.417 nan 8.210 nan 0.000 0.409 13 Q N 0.137 119.959 119.800 0.037 0.000 2.016 13 Q HA -0.271 4.069 4.340 0.000 0.000 0.200 13 Q C 2.090 178.091 176.000 0.002 0.000 0.978 13 Q CA 1.541 57.349 55.803 0.009 0.000 0.833 13 Q CB -0.269 28.469 28.738 0.000 0.000 0.895 13 Q HN 0.277 nan 8.270 nan 0.000 0.427 14 E N 0.067 120.274 120.200 0.012 0.000 2.284 14 E HA -0.191 4.159 4.350 0.000 0.000 0.200 14 E C 0.706 177.128 176.600 -0.296 0.000 1.008 14 E CA 1.345 57.682 56.400 -0.104 0.000 0.829 14 E CB 0.003 29.673 29.700 -0.051 0.000 0.744 14 E HN 0.354 nan 8.360 nan 0.000 0.491 15 F N -1.329 118.598 119.950 -0.038 0.000 2.789 15 F HA 0.465 4.992 4.527 -0.000 0.000 0.320 15 F C 0.883 176.645 175.800 -0.064 0.000 1.079 15 F CA 0.134 58.109 58.000 -0.042 0.000 1.205 15 F CB -0.166 38.811 39.000 -0.038 0.000 1.046 15 F HN -0.051 nan 8.300 nan 0.000 0.586 16 A N 1.138 123.993 122.820 0.059 0.000 2.587 16 A HA 0.031 4.351 4.320 0.000 0.000 0.233 16 A C 1.494 179.011 177.584 -0.112 0.000 1.049 16 A CA -0.097 51.893 52.037 -0.078 0.000 0.754 16 A CB 0.336 19.253 19.000 -0.139 0.000 0.977 16 A HN 0.256 nan 8.150 nan 0.000 0.509 17 R N 0.353 120.721 120.500 -0.221 0.000 2.189 17 R HA 0.066 4.406 4.340 0.000 0.000 0.218 17 R C -0.472 175.868 176.300 0.065 0.000 1.074 17 R CA 1.030 57.089 56.100 -0.069 0.000 0.991 17 R CB -0.789 29.528 30.300 0.027 0.000 0.883 17 R HN 0.870 nan 8.270 nan 0.000 0.457 18 F N -3.711 116.256 119.950 0.027 0.000 2.765 18 F HA 0.354 4.881 4.527 -0.000 0.000 0.313 18 F C -3.097 172.714 175.800 0.018 0.000 1.136 18 F CA -3.212 54.799 58.000 0.018 0.000 0.952 18 F CB 0.150 39.161 39.000 0.017 0.000 1.268 18 F HN -0.295 nan 8.300 nan 0.000 0.441 19 P HA 0.222 nan 4.420 nan 0.000 0.255 19 P C 0.826 178.217 177.300 0.153 0.000 1.151 19 P CA 2.647 65.829 63.100 0.138 0.000 0.767 19 P CB 0.098 31.884 31.700 0.142 0.000 0.736 20 G N 2.539 111.356 108.800 0.027 0.000 2.234 20 G HA2 -0.240 3.720 3.960 0.000 0.000 0.235 20 G HA3 -0.240 3.720 3.960 0.000 0.000 0.235 20 G C 0.202 175.050 174.900 -0.086 0.000 0.997 20 G CA 0.029 45.142 45.100 0.023 0.000 0.623 20 G HN 0.671 nan 8.290 nan 0.000 0.514 21 D N 1.401 121.598 120.400 -0.338 0.000 2.472 21 D HA 0.460 5.100 4.640 0.000 0.000 0.248 21 D C 1.629 177.789 176.300 -0.233 0.000 1.174 21 D CA 1.514 55.203 54.000 -0.518 0.000 0.883 21 D CB 0.765 40.978 40.800 -0.978 0.000 1.149 21 D HN 0.526 nan 8.370 nan 0.000 0.488 22 T N -0.282 114.186 114.554 -0.143 0.000 3.280 22 T HA 0.196 4.546 4.350 0.000 0.000 0.256 22 T C 1.732 176.395 174.700 -0.062 0.000 0.995 22 T CA 0.187 62.240 62.100 -0.079 0.000 1.144 22 T CB -0.541 68.300 68.868 -0.045 0.000 1.140 22 T HN 0.261 nan 8.240 nan 0.000 0.423 23 G N 2.036 110.808 108.800 -0.047 0.000 2.956 23 G HA2 0.230 4.190 3.960 0.000 0.000 0.207 23 G HA3 0.230 4.190 3.960 0.000 0.000 0.207 23 G C 0.611 175.495 174.900 -0.026 0.000 1.162 23 G CA 0.335 45.416 45.100 -0.033 0.000 0.796 23 G HN 0.716 nan 8.290 nan 0.000 0.527 24 S N -0.222 115.454 115.700 -0.039 0.000 2.560 24 S HA 0.108 4.578 4.470 0.000 0.000 0.284 24 S C 1.978 176.583 174.600 0.008 0.000 1.327 24 S CA 0.563 58.757 58.200 -0.010 0.000 1.055 24 S CB 0.696 63.868 63.200 -0.047 0.000 0.868 24 S HN 0.235 nan 8.310 nan 0.000 0.506 25 T N 4.345 118.929 114.554 0.049 0.000 2.649 25 T HA -0.192 4.158 4.350 0.000 0.000 0.268 25 T C 1.487 176.210 174.700 0.037 0.000 1.036 25 T CA 2.324 64.462 62.100 0.064 0.000 1.157 25 T CB -0.649 68.311 68.868 0.154 0.000 0.861 25 T HN 0.779 nan 8.240 nan 0.000 0.445 26 E N 0.441 120.673 120.200 0.053 0.000 2.017 26 E HA -0.086 4.264 4.350 0.000 0.000 0.193 26 E C 2.457 179.035 176.600 -0.037 0.000 0.997 26 E CA 0.994 57.422 56.400 0.046 0.000 0.804 26 E CB -0.670 29.113 29.700 0.138 0.000 0.757 26 E HN 0.285 nan 8.360 nan 0.000 0.448 27 V N 1.137 121.051 119.914 -0.000 0.000 2.252 27 V HA -0.364 3.756 4.120 0.000 0.000 0.249 27 V C 2.323 178.354 176.094 -0.106 0.000 1.056 27 V CA 2.163 64.445 62.300 -0.030 0.000 1.022 27 V CB -0.774 31.033 31.823 -0.026 0.000 0.641 27 V HN 0.299 nan 8.190 nan 0.000 0.445 28 Q N -0.378 119.378 119.800 -0.074 0.000 1.985 28 Q HA -0.214 4.126 4.340 0.000 0.000 0.207 28 Q C 2.427 178.359 176.000 -0.113 0.000 0.996 28 Q CA 2.375 58.131 55.803 -0.078 0.000 0.851 28 Q CB -0.560 28.150 28.738 -0.048 0.000 0.921 28 Q HN 0.558 nan 8.270 nan 0.000 0.418 29 V N 1.167 121.014 119.914 -0.111 0.000 2.252 29 V HA -0.347 3.773 4.120 0.000 0.000 0.249 29 V C 2.390 178.332 176.094 -0.254 0.000 1.056 29 V CA 2.004 64.223 62.300 -0.134 0.000 1.022 29 V CB -1.226 30.541 31.823 -0.094 0.000 0.641 29 V HN 0.479 nan 8.190 nan 0.000 0.445 30 A N -0.499 122.053 122.820 -0.446 0.000 1.903 30 A HA -0.267 4.053 4.320 0.000 0.000 0.219 30 A C 2.162 179.488 177.584 -0.430 0.000 1.191 30 A CA 2.367 53.922 52.037 -0.804 0.000 0.638 30 A CB -0.689 17.364 19.000 -1.580 0.000 0.823 30 A HN 0.416 nan 8.150 nan 0.000 0.451 31 L N -0.389 120.673 121.223 -0.269 0.000 2.017 31 L HA -0.118 4.222 4.340 0.000 0.000 0.208 31 L C 2.548 179.347 176.870 -0.117 0.000 1.073 31 L CA 1.562 56.312 54.840 -0.150 0.000 0.745 31 L CB -0.746 41.252 42.059 -0.102 0.000 0.894 31 L HN 0.419 nan 8.230 nan 0.000 0.432 32 L N -1.606 119.550 121.223 -0.113 0.000 2.056 32 L HA -0.207 4.133 4.340 0.000 0.000 0.207 32 L C 2.285 179.103 176.870 -0.086 0.000 1.078 32 L CA 1.605 56.395 54.840 -0.084 0.000 0.749 32 L CB -1.242 40.774 42.059 -0.071 0.000 0.901 32 L HN 0.268 nan 8.230 nan 0.000 0.433 33 T N 0.761 115.247 114.554 -0.113 0.000 2.778 33 T HA -0.250 4.100 4.350 0.000 0.000 0.269 33 T C 1.843 176.496 174.700 -0.079 0.000 1.050 33 T CA 1.425 63.465 62.100 -0.101 0.000 1.137 33 T CB -0.278 68.507 68.868 -0.139 0.000 0.860 33 T HN 0.265 nan 8.240 nan 0.000 0.468 34 L N 0.689 121.860 121.223 -0.086 0.000 1.961 34 L HA -0.117 4.223 4.340 0.000 0.000 0.209 34 L C 2.803 179.646 176.870 -0.045 0.000 1.075 34 L CA 1.447 56.253 54.840 -0.056 0.000 0.749 34 L CB -0.233 41.794 42.059 -0.054 0.000 0.890 34 L HN 0.085 nan 8.230 nan 0.000 0.433 35 R N 0.057 120.527 120.500 -0.050 0.000 2.112 35 R HA -0.251 4.089 4.340 0.000 0.000 0.242 35 R C 2.232 178.507 176.300 -0.042 0.000 1.137 35 R CA 2.245 58.318 56.100 -0.045 0.000 0.944 35 R CB -0.920 29.351 30.300 -0.049 0.000 0.857 35 R HN 0.457 nan 8.270 nan 0.000 0.435 36 I N 1.280 121.822 120.570 -0.046 0.000 2.113 36 I HA -0.394 3.776 4.170 0.000 0.000 0.242 36 I C 1.938 178.036 176.117 -0.032 0.000 1.057 36 I CA 1.832 63.106 61.300 -0.043 0.000 1.314 36 I CB -0.522 37.450 38.000 -0.046 0.000 1.022 36 I HN 0.352 nan 8.210 nan 0.000 0.408 37 N N -0.180 118.504 118.700 -0.028 0.000 2.120 37 N HA -0.178 4.562 4.740 0.000 0.000 0.188 37 N C 1.960 177.467 175.510 -0.005 0.000 1.024 37 N CA 0.733 53.775 53.050 -0.015 0.000 0.852 37 N CB -0.004 38.475 38.487 -0.013 0.000 1.003 37 N HN 0.237 nan 8.380 nan 0.000 0.424 38 R N 1.331 121.825 120.500 -0.010 0.000 2.082 38 R HA -0.116 4.224 4.340 0.000 0.000 0.234 38 R C 2.355 178.665 176.300 0.015 0.000 1.136 38 R CA 0.860 56.958 56.100 -0.002 0.000 0.935 38 R CB -1.329 28.960 30.300 -0.019 0.000 0.842 38 R HN 0.329 nan 8.270 nan 0.000 0.430 39 L N 1.087 122.311 121.223 0.001 0.000 2.013 39 L HA -0.222 4.118 4.340 0.000 0.000 0.212 39 L C 2.220 179.122 176.870 0.055 0.000 1.073 39 L CA 1.699 56.556 54.840 0.029 0.000 0.753 39 L CB -0.366 41.687 42.059 -0.011 0.000 0.890 39 L HN 0.119 nan 8.230 nan 0.000 0.432 40 S N -0.222 115.486 115.700 0.015 0.000 2.381 40 S HA -0.305 4.165 4.470 0.000 0.000 0.230 40 S C 1.751 176.371 174.600 0.033 0.000 1.052 40 S CA 1.909 60.116 58.200 0.012 0.000 1.068 40 S CB -0.422 62.778 63.200 0.001 0.000 0.918 40 S HN 0.476 nan 8.310 nan 0.000 0.448 41 E N 0.532 120.755 120.200 0.039 0.000 2.017 41 E HA -0.155 4.195 4.350 0.000 0.000 0.193 41 E C 1.891 178.526 176.600 0.059 0.000 0.997 41 E CA 1.460 57.886 56.400 0.045 0.000 0.804 41 E CB -0.545 29.180 29.700 0.041 0.000 0.757 41 E HN 0.685 nan 8.360 nan 0.000 0.448 42 H N -0.477 118.575 119.070 -0.031 0.000 2.520 42 H HA -0.094 4.462 4.556 -0.000 0.000 0.295 42 H C 1.187 176.498 175.328 -0.028 0.000 1.096 42 H CA 1.389 57.386 56.048 -0.085 0.000 1.249 42 H CB -0.067 29.613 29.762 -0.137 0.000 1.365 42 H HN 0.148 nan 8.280 nan 0.000 0.556 43 L N -0.731 120.458 121.223 -0.057 0.000 2.664 43 L HA 0.098 4.438 4.340 0.000 0.000 0.233 43 L C 1.894 178.771 176.870 0.011 0.000 1.113 43 L CA -0.129 54.686 54.840 -0.042 0.000 0.896 43 L CB 0.090 42.183 42.059 0.057 0.000 1.163 43 L HN 0.018 nan 8.230 nan 0.000 0.497 44 K N 0.510 120.921 120.400 0.019 0.000 2.147 44 K HA 0.024 4.344 4.320 0.000 0.000 0.205 44 K C 0.826 177.441 176.600 0.025 0.000 1.049 44 K CA 0.843 57.146 56.287 0.026 0.000 0.936 44 K CB -0.063 32.454 32.500 0.028 0.000 0.722 44 K HN 0.126 nan 8.250 nan 0.000 0.446 45 V N -0.254 119.687 119.914 0.045 0.000 3.234 45 V HA 0.149 4.269 4.120 0.000 0.000 0.317 45 V C -0.103 176.050 176.094 0.098 0.000 1.147 45 V CA -0.875 61.465 62.300 0.066 0.000 1.037 45 V CB 1.131 33.060 31.823 0.177 0.000 1.148 45 V HN 0.401 nan 8.190 nan 0.000 0.455 46 H N -0.782 118.186 119.070 -0.169 0.000 2.741 46 H HA -0.176 4.380 4.556 0.000 0.000 0.305 46 H C 1.166 176.403 175.328 -0.151 0.000 1.169 46 H CA 0.860 56.791 56.048 -0.197 0.000 1.144 46 H CB -1.712 27.824 29.762 -0.377 0.000 1.397 46 H HN 0.670 nan 8.280 nan 0.000 0.409 47 K N 0.444 120.833 120.400 -0.019 0.000 2.360 47 K HA -0.173 4.147 4.320 0.000 0.000 0.201 47 K C 1.924 178.505 176.600 -0.032 0.000 1.046 47 K CA 1.326 57.622 56.287 0.014 0.000 0.940 47 K CB 0.061 32.572 32.500 0.017 0.000 0.748 47 K HN 0.415 nan 8.250 nan 0.000 0.465 48 K N 1.459 121.792 120.400 -0.111 0.000 2.418 48 K HA -0.076 4.244 4.320 0.000 0.000 0.195 48 K C 0.036 176.376 176.600 -0.433 0.000 1.035 48 K CA 0.281 56.407 56.287 -0.268 0.000 1.003 48 K CB 0.264 32.672 32.500 -0.154 0.000 0.793 48 K HN -0.049 nan 8.250 nan 0.000 0.494 49 D N 0.787 121.081 120.400 -0.177 0.000 2.483 49 D HA -0.015 4.625 4.640 0.000 0.000 0.220 49 D C 0.632 176.958 176.300 0.044 0.000 1.173 49 D CA -0.004 53.973 54.000 -0.039 0.000 0.964 49 D CB 0.306 41.186 40.800 0.133 0.000 1.046 49 D HN 0.178 nan 8.370 nan 0.000 0.517 50 H N 2.140 121.320 119.070 0.182 0.000 2.403 50 H HA -0.044 4.512 4.556 0.000 0.000 0.298 50 H C 1.172 176.579 175.328 0.132 0.000 1.059 50 H CA 0.893 57.014 56.048 0.122 0.000 1.363 50 H CB -0.142 29.633 29.762 0.022 0.000 1.410 50 H HN 0.566 nan 8.280 nan 0.000 0.528 51 H N 0.231 119.411 119.070 0.183 0.000 2.422 51 H HA -0.063 4.493 4.556 0.000 0.000 0.298 51 H C 2.300 177.701 175.328 0.122 0.000 1.098 51 H CA 1.555 57.681 56.048 0.130 0.000 1.315 51 H CB 0.168 29.982 29.762 0.085 0.000 1.382 51 H HN 0.132 nan 8.280 nan 0.000 0.523 52 S N -1.024 114.824 115.700 0.247 0.000 2.395 52 S HA -0.141 4.329 4.470 0.000 0.000 0.225 52 S C 2.008 176.705 174.600 0.163 0.000 1.027 52 S CA 0.486 58.787 58.200 0.168 0.000 0.965 52 S CB -0.149 63.157 63.200 0.176 0.000 0.812 52 S HN 0.601 nan 8.310 nan 0.000 0.482 53 H N 2.260 121.403 119.070 0.120 0.000 2.394 53 H HA -0.106 4.450 4.556 -0.000 0.000 0.297 53 H C 2.305 177.665 175.328 0.053 0.000 1.113 53 H CA 1.990 58.094 56.048 0.095 0.000 1.277 53 H CB -0.162 29.674 29.762 0.123 0.000 1.370 53 H HN 0.308 nan 8.280 nan 0.000 0.506 54 R N 0.024 120.664 120.500 0.233 0.000 2.083 54 R HA -0.102 4.238 4.340 0.000 0.000 0.237 54 R C 2.731 179.058 176.300 0.044 0.000 1.137 54 R CA 1.604 57.786 56.100 0.136 0.000 0.951 54 R CB -0.731 29.609 30.300 0.066 0.000 0.851 54 R HN 0.382 nan 8.270 nan 0.000 0.434 55 G N 1.620 110.440 108.800 0.033 0.000 2.513 55 G HA2 -0.335 3.625 3.960 0.000 0.000 0.219 55 G HA3 -0.335 3.625 3.960 0.000 0.000 0.219 55 G C 1.309 176.189 174.900 -0.033 0.000 1.160 55 G CA 1.048 46.149 45.100 0.001 0.000 0.767 55 G HN 0.354 nan 8.290 nan 0.000 0.571 56 L N 0.043 121.222 121.223 -0.072 0.000 1.971 56 L HA -0.054 4.286 4.340 0.000 0.000 0.215 56 L C 2.611 179.412 176.870 -0.116 0.000 1.072 56 L CA 1.682 56.445 54.840 -0.129 0.000 0.758 56 L CB -0.773 41.128 42.059 -0.263 0.000 0.889 56 L HN 0.152 nan 8.230 nan 0.000 0.433 57 L N -0.821 120.327 121.223 -0.125 0.000 2.137 57 L HA -0.268 4.072 4.340 0.000 0.000 0.213 57 L C 2.450 179.307 176.870 -0.021 0.000 1.085 57 L CA 2.095 56.907 54.840 -0.048 0.000 0.760 57 L CB -0.654 41.426 42.059 0.035 0.000 0.893 57 L HN 0.396 nan 8.230 nan 0.000 0.434 58 M N -2.616 116.973 119.600 -0.019 0.000 2.236 58 M HA -0.157 4.323 4.480 0.000 0.000 0.266 58 M C 2.231 178.519 176.300 -0.021 0.000 1.070 58 M CA 1.335 56.627 55.300 -0.014 0.000 1.137 58 M CB -0.400 32.195 32.600 -0.009 0.000 1.378 58 M HN 0.219 nan 8.290 nan 0.000 0.426 59 M N -0.014 119.568 119.600 -0.031 0.000 2.117 59 M HA -0.144 4.336 4.480 0.000 0.000 0.262 59 M C 2.256 178.537 176.300 -0.032 0.000 1.065 59 M CA 1.250 56.529 55.300 -0.034 0.000 1.114 59 M CB -0.726 31.848 32.600 -0.043 0.000 1.361 59 M HN 0.080 nan 8.290 nan 0.000 0.408 60 V N 0.776 120.670 119.914 -0.034 0.000 2.255 60 V HA -0.220 3.900 4.120 0.000 0.000 0.247 60 V C 2.673 178.760 176.094 -0.012 0.000 1.051 60 V CA 2.273 64.558 62.300 -0.025 0.000 1.018 60 V CB -1.888 29.919 31.823 -0.026 0.000 0.641 60 V HN 0.639 nan 8.190 nan 0.000 0.445 61 G N -0.717 108.077 108.800 -0.010 0.000 2.586 61 G HA2 -0.437 3.523 3.960 0.000 0.000 0.218 61 G HA3 -0.437 3.523 3.960 0.000 0.000 0.218 61 G C 1.504 176.403 174.900 -0.002 0.000 1.216 61 G CA 1.470 46.569 45.100 -0.002 0.000 0.786 61 G HN 0.504 nan 8.290 nan 0.000 0.583 62 Q N 0.279 120.073 119.800 -0.009 0.000 2.077 62 Q HA -0.119 4.221 4.340 0.000 0.000 0.206 62 Q C 2.511 178.507 176.000 -0.006 0.000 0.989 62 Q CA 2.187 57.983 55.803 -0.012 0.000 0.853 62 Q CB -0.379 28.346 28.738 -0.021 0.000 0.907 62 Q HN 0.585 nan 8.270 nan 0.000 0.418 63 R N -0.098 120.397 120.500 -0.009 0.000 2.075 63 R HA -0.130 4.210 4.340 0.000 0.000 0.230 63 R C 2.266 178.579 176.300 0.022 0.000 1.140 63 R CA 1.764 57.862 56.100 -0.003 0.000 0.928 63 R CB -0.368 29.921 30.300 -0.018 0.000 0.834 63 R HN 0.407 nan 8.270 nan 0.000 0.429 64 R N 0.029 120.543 120.500 0.022 0.000 2.388 64 R HA -0.182 4.158 4.340 0.000 0.000 0.233 64 R C 1.947 178.278 176.300 0.050 0.000 1.156 64 R CA 1.618 57.743 56.100 0.042 0.000 1.036 64 R CB -0.330 29.988 30.300 0.031 0.000 0.847 64 R HN 0.237 nan 8.270 nan 0.000 0.483 65 R N 0.585 121.109 120.500 0.040 0.000 2.103 65 R HA 0.184 4.524 4.340 0.000 0.000 0.212 65 R C 2.273 178.616 176.300 0.071 0.000 1.107 65 R CA 0.172 56.298 56.100 0.043 0.000 1.025 65 R CB 0.046 30.357 30.300 0.019 0.000 0.929 65 R HN 0.127 nan 8.270 nan 0.000 0.456 66 L N 1.140 122.399 121.223 0.060 0.000 1.990 66 L HA -0.258 4.082 4.340 0.000 0.000 0.213 66 L C 2.404 179.380 176.870 0.177 0.000 1.072 66 L CA 1.728 56.623 54.840 0.092 0.000 0.755 66 L CB -0.880 41.211 42.059 0.053 0.000 0.889 66 L HN 0.310 nan 8.230 nan 0.000 0.432 67 L N -0.505 120.813 121.223 0.159 0.000 1.997 67 L HA -0.309 4.031 4.340 0.000 0.000 0.216 67 L C 2.873 179.844 176.870 0.168 0.000 1.074 67 L CA 1.668 56.655 54.840 0.244 0.000 0.763 67 L CB -0.702 41.518 42.059 0.267 0.000 0.890 67 L HN 0.295 nan 8.230 nan 0.000 0.434 68 R N -0.630 119.933 120.500 0.105 0.000 2.133 68 R HA -0.308 4.032 4.340 0.000 0.000 0.245 68 R C 2.504 178.813 176.300 0.015 0.000 1.137 68 R CA 2.580 58.693 56.100 0.022 0.000 0.947 68 R CB -0.708 29.618 30.300 0.044 0.000 0.865 68 R HN 0.404 nan 8.270 nan 0.000 0.437 69 Y N 0.810 121.094 120.300 -0.026 0.000 2.224 69 Y HA -0.226 4.324 4.550 0.000 0.000 0.289 69 Y C 2.046 177.931 175.900 -0.025 0.000 1.146 69 Y CA 1.452 59.538 58.100 -0.024 0.000 1.182 69 Y CB -0.251 38.207 38.460 -0.002 0.000 0.983 69 Y HN 0.136 nan 8.280 nan 0.000 0.524 70 L N 0.974 122.211 121.223 0.024 0.000 1.948 70 L HA -0.274 4.066 4.340 0.000 0.000 0.212 70 L C 2.371 179.119 176.870 -0.203 0.000 1.074 70 L CA 2.578 57.393 54.840 -0.041 0.000 0.753 70 L CB -1.518 40.676 42.059 0.226 0.000 0.888 70 L HN 0.490 nan 8.230 nan 0.000 0.432 71 Q N -0.199 119.379 119.800 -0.369 0.000 2.082 71 Q HA -0.345 3.995 4.340 0.000 0.000 0.211 71 Q C 2.305 178.094 176.000 -0.351 0.000 1.002 71 Q CA 3.024 58.445 55.803 -0.637 0.000 0.868 71 Q CB -0.261 27.811 28.738 -1.110 0.000 0.931 71 Q HN 0.466 nan 8.270 nan 0.000 0.414 72 R N 0.013 120.326 120.500 -0.310 0.000 2.112 72 R HA -0.227 4.113 4.340 0.000 0.000 0.242 72 R C 1.717 177.857 176.300 -0.267 0.000 1.137 72 R CA 1.966 57.919 56.100 -0.245 0.000 0.944 72 R CB -0.181 29.995 30.300 -0.205 0.000 0.857 72 R HN 0.295 nan 8.270 nan 0.000 0.435 73 E N 0.878 120.833 120.200 -0.408 0.000 2.306 73 E HA -0.099 4.251 4.350 0.000 0.000 0.277 73 E C -0.114 176.375 176.600 -0.186 0.000 0.826 73 E CA 0.606 56.797 56.400 -0.349 0.000 1.583 73 E CB -0.759 28.612 29.700 -0.549 0.000 1.089 73 E HN 0.352 nan 8.360 nan 0.000 0.580 74 D N 2.292 122.611 120.400 -0.134 0.000 2.402 74 D HA 0.024 4.664 4.640 0.000 0.000 0.235 74 D C -1.682 174.608 176.300 -0.016 0.000 1.226 74 D CA -1.614 52.358 54.000 -0.048 0.000 0.918 74 D CB 0.834 41.633 40.800 -0.003 0.000 1.043 74 D HN -0.041 nan 8.370 nan 0.000 0.506 75 P HA -0.152 nan 4.420 nan 0.000 0.228 75 P C 0.894 178.256 177.300 0.103 0.000 1.151 75 P CA 0.715 63.818 63.100 0.004 0.000 0.770 75 P CB 0.694 32.377 31.700 -0.029 0.000 0.786 76 E N 1.169 121.414 120.200 0.074 0.000 2.024 76 E HA -0.081 4.269 4.350 0.000 0.000 0.190 76 E C 2.307 178.966 176.600 0.097 0.000 0.974 76 E CA 1.003 57.449 56.400 0.077 0.000 0.810 76 E CB -0.725 29.003 29.700 0.046 0.000 0.775 76 E HN -0.041 nan 8.360 nan 0.000 0.453 77 R N -0.674 119.881 120.500 0.091 0.000 2.153 77 R HA -0.241 4.099 4.340 0.000 0.000 0.252 77 R C 2.331 178.704 176.300 0.121 0.000 1.158 77 R CA 1.686 57.844 56.100 0.096 0.000 0.975 77 R CB -0.751 29.607 30.300 0.098 0.000 0.871 77 R HN 0.307 nan 8.270 nan 0.000 0.450 78 Y N 1.644 121.953 120.300 0.015 0.000 2.034 78 Y HA -0.294 4.256 4.550 0.000 0.000 0.269 78 Y C 2.404 178.318 175.900 0.023 0.000 1.125 78 Y CA 1.767 59.876 58.100 0.016 0.000 1.097 78 Y CB -0.370 38.089 38.460 -0.002 0.000 0.978 78 Y HN -0.109 nan 8.280 nan 0.000 0.480 79 R N 0.251 120.789 120.500 0.063 0.000 2.140 79 R HA -0.293 4.047 4.340 0.000 0.000 0.250 79 R C 2.412 178.668 176.300 -0.073 0.000 1.150 79 R CA 1.553 57.633 56.100 -0.032 0.000 0.966 79 R CB -1.003 29.331 30.300 0.057 0.000 0.869 79 R HN 0.497 nan 8.270 nan 0.000 0.445 80 A N 1.598 124.406 122.820 -0.019 0.000 1.824 80 A HA -0.179 4.141 4.320 0.000 0.000 0.215 80 A C 2.190 179.767 177.584 -0.012 0.000 1.209 80 A CA 1.411 53.444 52.037 -0.006 0.000 0.614 80 A CB -0.925 18.088 19.000 0.023 0.000 0.852 80 A HN 0.347 nan 8.150 nan 0.000 0.447 81 L N -0.254 120.973 121.223 0.005 0.000 2.011 81 L HA -0.289 4.051 4.340 0.000 0.000 0.225 81 L C 2.428 179.286 176.870 -0.021 0.000 1.084 81 L CA 2.242 57.110 54.840 0.046 0.000 0.791 81 L CB -0.419 41.654 42.059 0.024 0.000 0.898 81 L HN 0.550 nan 8.230 nan 0.000 0.440 82 I N -0.305 120.159 120.570 -0.176 0.000 2.032 82 I HA -0.413 3.757 4.170 0.000 0.000 0.228 82 I C 2.535 178.601 176.117 -0.084 0.000 1.030 82 I CA 1.923 63.109 61.300 -0.191 0.000 1.318 82 I CB -0.741 37.051 38.000 -0.346 0.000 1.049 82 I HN 0.465 nan 8.210 nan 0.000 0.387 83 E N 1.274 121.424 120.200 -0.083 0.000 2.196 83 E HA -0.399 3.951 4.350 0.000 0.000 0.222 83 E C 2.126 178.723 176.600 -0.005 0.000 1.072 83 E CA 2.587 58.965 56.400 -0.037 0.000 0.902 83 E CB -0.176 29.507 29.700 -0.030 0.000 0.780 83 E HN 0.364 nan 8.360 nan 0.000 0.467 84 K N 0.249 120.659 120.400 0.016 0.000 1.965 84 K HA -0.173 4.147 4.320 0.000 0.000 0.218 84 K C 2.501 179.166 176.600 0.109 0.000 1.048 84 K CA 1.690 58.012 56.287 0.059 0.000 0.960 84 K CB -0.421 32.135 32.500 0.093 0.000 0.732 84 K HN 0.225 nan 8.250 nan 0.000 0.444 85 L N -0.133 121.186 121.223 0.159 0.000 2.064 85 L HA -0.193 4.147 4.340 0.000 0.000 0.216 85 L C 0.822 177.718 176.870 0.043 0.000 1.077 85 L CA 1.530 56.439 54.840 0.115 0.000 0.766 85 L CB -0.622 41.431 42.059 -0.011 0.000 0.890 85 L HN 0.858 nan 8.230 nan 0.000 0.435 86 G N 0.071 108.878 108.800 0.011 0.000 2.970 86 G HA2 -0.157 3.803 3.960 0.000 0.000 0.249 86 G HA3 -0.157 3.803 3.960 0.000 0.000 0.249 86 G C -0.499 174.390 174.900 -0.018 0.000 1.113 86 G CA -0.125 44.974 45.100 -0.002 0.000 1.119 86 G HN 0.227 nan 8.290 nan 0.000 0.552 87 I N -0.297 120.253 120.570 -0.035 0.000 3.580 87 I HA 0.707 4.877 4.170 0.000 0.000 0.296 87 I C 1.059 177.157 176.117 -0.031 0.000 1.146 87 I CA -1.406 59.872 61.300 -0.037 0.000 1.051 87 I CB 1.403 39.370 38.000 -0.055 0.000 1.364 87 I HN 0.434 nan 8.210 nan 0.000 0.482 88 R N 0.520 121.009 120.500 -0.019 0.000 4.055 88 R HA -0.113 4.227 4.340 0.000 0.000 0.358 88 R C 0.056 176.359 176.300 0.005 0.000 0.241 88 R CA 1.049 57.149 56.100 -0.001 0.000 1.167 88 R CB -1.951 28.344 30.300 -0.009 0.000 1.098 88 R HN 1.586 nan 8.270 nan 0.000 0.514 89 G N 0.000 108.806 108.800 0.009 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 45.106 45.100 0.009 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925