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 1n32_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 0.000 177.281 177.300 -0.032 0.000 1.155 2 P CA 0.000 63.073 63.100 -0.045 0.000 0.800 2 P CB 0.000 31.674 31.700 -0.043 0.000 0.726 3 I N 1.350 121.901 120.570 -0.033 0.000 2.306 3 I HA 0.282 4.452 4.170 -0.000 0.000 0.288 3 I C 0.597 176.701 176.117 -0.022 0.000 1.036 3 I CA -0.381 60.904 61.300 -0.026 0.000 1.221 3 I CB 1.316 39.299 38.000 -0.029 0.000 1.385 3 I HN 0.459 nan 8.210 nan 0.000 0.472 4 T N 2.415 116.960 114.554 -0.016 0.000 2.900 4 T HA 0.187 4.537 4.350 -0.000 0.000 0.307 4 T C 1.113 175.806 174.700 -0.012 0.000 1.065 4 T CA -0.524 61.568 62.100 -0.013 0.000 1.105 4 T CB 1.391 70.253 68.868 -0.009 0.000 0.979 4 T HN 0.519 nan 8.240 nan 0.000 0.544 5 K N 1.152 121.546 120.400 -0.011 0.000 2.001 5 K HA -0.185 4.135 4.320 -0.000 0.000 0.214 5 K C 2.489 179.085 176.600 -0.007 0.000 1.050 5 K CA 1.946 58.227 56.287 -0.010 0.000 0.934 5 K CB -0.218 32.276 32.500 -0.009 0.000 0.718 5 K HN 0.830 nan 8.250 nan 0.000 0.443 6 E N 1.434 121.632 120.200 -0.004 0.000 2.097 6 E HA -0.275 4.075 4.350 -0.000 0.000 0.196 6 E C 1.910 178.510 176.600 0.001 0.000 1.000 6 E CA 1.421 57.820 56.400 -0.001 0.000 0.804 6 E CB -0.456 29.244 29.700 -0.000 0.000 0.740 6 E HN 0.444 nan 8.360 nan 0.000 0.454 7 E N 1.138 121.337 120.200 -0.001 0.000 2.130 7 E HA -0.204 4.146 4.350 -0.000 0.000 0.196 7 E C 2.163 178.764 176.600 0.002 0.000 0.998 7 E CA 1.498 57.898 56.400 0.001 0.000 0.806 7 E CB 0.029 29.727 29.700 -0.003 0.000 0.738 7 E HN 0.245 nan 8.360 nan 0.000 0.459 8 K N -0.181 120.216 120.400 -0.005 0.000 2.076 8 K HA -0.134 4.186 4.320 -0.000 0.000 0.204 8 K C 2.227 178.827 176.600 -0.000 0.000 1.051 8 K CA 0.803 57.084 56.287 -0.009 0.000 0.949 8 K CB 0.174 32.664 32.500 -0.017 0.000 0.726 8 K HN 0.003 nan 8.250 nan 0.000 0.443 9 Q N 1.159 120.960 119.800 0.002 0.000 2.096 9 Q HA -0.208 4.132 4.340 -0.000 0.000 0.204 9 Q C 1.940 177.951 176.000 0.019 0.000 0.982 9 Q CA 1.537 57.343 55.803 0.006 0.000 0.850 9 Q CB -0.222 28.517 28.738 0.002 0.000 0.901 9 Q HN 0.171 nan 8.270 nan 0.000 0.422 10 K N 0.524 120.938 120.400 0.023 0.000 2.032 10 K HA -0.119 4.201 4.320 -0.000 0.000 0.209 10 K C 1.959 178.603 176.600 0.073 0.000 1.048 10 K CA 1.413 57.722 56.287 0.036 0.000 0.927 10 K CB -0.434 32.085 32.500 0.032 0.000 0.712 10 K HN 0.031 nan 8.250 nan 0.000 0.441 11 V N 1.239 121.200 119.914 0.078 0.000 2.287 11 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 11 V C 2.359 178.561 176.094 0.179 0.000 1.053 11 V CA 2.171 64.551 62.300 0.133 0.000 1.027 11 V CB -0.491 31.345 31.823 0.021 0.000 0.646 11 V HN 0.313 nan 8.190 nan 0.000 0.447 12 I N -0.173 120.443 120.570 0.076 0.000 2.127 12 I HA -0.334 3.836 4.170 -0.000 0.000 0.241 12 I C 2.781 178.944 176.117 0.076 0.000 1.075 12 I CA 1.898 63.233 61.300 0.058 0.000 1.334 12 I CB -0.583 37.420 38.000 0.005 0.000 1.040 12 I HN 0.365 nan 8.210 nan 0.000 0.405 13 Q N 0.362 120.189 119.800 0.045 0.000 2.096 13 Q HA -0.283 4.057 4.340 -0.000 0.000 0.204 13 Q C 2.095 178.106 176.000 0.018 0.000 0.982 13 Q CA 1.816 57.629 55.803 0.016 0.000 0.850 13 Q CB -0.274 28.468 28.738 0.006 0.000 0.901 13 Q HN 0.360 nan 8.270 nan 0.000 0.422 14 E N 0.211 120.443 120.200 0.053 0.000 2.267 14 E HA -0.175 4.175 4.350 -0.000 0.000 0.197 14 E C 0.806 177.276 176.600 -0.216 0.000 0.998 14 E CA 1.298 57.672 56.400 -0.042 0.000 0.830 14 E CB -0.004 29.715 29.700 0.033 0.000 0.751 14 E HN 0.357 nan 8.360 nan 0.000 0.491 15 F N -0.468 119.458 119.950 -0.040 0.000 2.740 15 F HA 0.481 5.008 4.527 -0.000 0.000 0.304 15 F C 0.927 176.690 175.800 -0.062 0.000 1.098 15 F CA 0.174 58.149 58.000 -0.041 0.000 1.258 15 F CB -0.292 38.687 39.000 -0.036 0.000 1.061 15 F HN -0.028 nan 8.300 nan 0.000 0.598 16 A N 1.433 124.284 122.820 0.051 0.000 2.580 16 A HA -0.007 4.313 4.320 -0.000 0.000 0.244 16 A C 1.492 179.013 177.584 -0.105 0.000 1.045 16 A CA -0.139 51.840 52.037 -0.097 0.000 0.761 16 A CB 0.204 19.094 19.000 -0.182 0.000 0.962 16 A HN 0.255 nan 8.150 nan 0.000 0.512 17 R N 0.899 121.326 120.500 -0.121 0.000 2.241 17 R HA -0.024 4.316 4.340 -0.000 0.000 0.224 17 R C -0.294 176.116 176.300 0.184 0.000 1.101 17 R CA 1.137 57.272 56.100 0.059 0.000 0.995 17 R CB -0.937 29.485 30.300 0.204 0.000 0.870 17 R HN 0.890 nan 8.270 nan 0.000 0.463 18 F N -3.754 116.211 119.950 0.026 0.000 2.769 18 F HA 0.408 4.935 4.527 -0.000 0.000 0.313 18 F C -3.146 172.665 175.800 0.020 0.000 1.146 18 F CA -3.259 54.752 58.000 0.018 0.000 0.934 18 F CB 0.436 39.447 39.000 0.017 0.000 1.283 18 F HN -0.313 nan 8.300 nan 0.000 0.443 19 P HA 0.247 nan 4.420 nan 0.000 0.261 19 P C 0.791 178.133 177.300 0.070 0.000 1.165 19 P CA 2.523 65.674 63.100 0.085 0.000 0.759 19 P CB 0.508 32.285 31.700 0.129 0.000 0.772 20 G N 2.215 110.989 108.800 -0.044 0.000 2.199 20 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.254 20 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.254 20 G C 0.203 174.995 174.900 -0.181 0.000 0.982 20 G CA 0.134 45.214 45.100 -0.033 0.000 0.632 20 G HN 0.691 nan 8.290 nan 0.000 0.529 21 D N 1.193 121.263 120.400 -0.550 0.000 2.363 21 D HA 0.453 5.093 4.640 -0.000 0.000 0.263 21 D C 1.659 177.789 176.300 -0.283 0.000 1.258 21 D CA 1.089 54.674 54.000 -0.691 0.000 0.907 21 D CB 0.674 40.775 40.800 -1.166 0.000 1.107 21 D HN 0.453 nan 8.370 nan 0.000 0.495 22 T N -0.386 114.076 114.554 -0.154 0.000 2.964 22 T HA 0.227 4.577 4.350 -0.000 0.000 0.249 22 T C 1.403 176.071 174.700 -0.054 0.000 1.000 22 T CA 0.218 62.269 62.100 -0.082 0.000 0.992 22 T CB 0.243 69.082 68.868 -0.048 0.000 1.087 22 T HN 0.281 nan 8.240 nan 0.000 0.489 23 G N 2.098 110.874 108.800 -0.039 0.000 3.575 23 G HA2 0.380 4.340 3.960 -0.000 0.000 0.273 23 G HA3 0.380 4.340 3.960 -0.000 0.000 0.273 23 G C 0.403 175.306 174.900 0.005 0.000 1.053 23 G CA 0.081 45.172 45.100 -0.015 0.000 0.803 23 G HN 0.695 nan 8.290 nan 0.000 0.528 24 S N -0.845 114.855 115.700 -0.000 0.000 2.584 24 S HA 0.160 4.630 4.470 -0.000 0.000 0.270 24 S C 1.478 176.110 174.600 0.054 0.000 1.346 24 S CA 0.529 58.757 58.200 0.046 0.000 1.018 24 S CB 1.308 64.530 63.200 0.038 0.000 0.899 24 S HN -0.022 nan 8.310 nan 0.000 0.542 25 T N 2.006 116.621 114.554 0.101 0.000 2.849 25 T HA -0.088 4.262 4.350 -0.000 0.000 0.270 25 T C 1.398 176.149 174.700 0.085 0.000 1.066 25 T CA 2.009 64.177 62.100 0.113 0.000 1.130 25 T CB -0.436 68.561 68.868 0.216 0.000 0.864 25 T HN 0.758 nan 8.240 nan 0.000 0.481 26 E N 0.384 120.643 120.200 0.098 0.000 2.107 26 E HA -0.004 4.346 4.350 -0.000 0.000 0.191 26 E C 2.314 178.935 176.600 0.034 0.000 0.982 26 E CA 0.400 56.870 56.400 0.117 0.000 0.809 26 E CB -0.375 29.449 29.700 0.206 0.000 0.756 26 E HN 0.231 nan 8.360 nan 0.000 0.459 27 V N 0.992 120.923 119.914 0.028 0.000 2.343 27 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 27 V C 2.210 178.233 176.094 -0.119 0.000 1.051 27 V CA 1.831 64.105 62.300 -0.043 0.000 1.036 27 V CB -0.480 31.329 31.823 -0.022 0.000 0.654 27 V HN 0.269 nan 8.190 nan 0.000 0.451 28 Q N -0.488 119.271 119.800 -0.068 0.000 2.020 28 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 28 Q C 2.329 178.269 176.000 -0.100 0.000 0.982 28 Q CA 1.847 57.608 55.803 -0.070 0.000 0.838 28 Q CB -0.305 28.414 28.738 -0.032 0.000 0.899 28 Q HN 0.517 nan 8.270 nan 0.000 0.423 29 V N 0.787 120.647 119.914 -0.090 0.000 2.720 29 V HA -0.248 3.872 4.120 -0.000 0.000 0.256 29 V C 1.981 177.946 176.094 -0.216 0.000 1.082 29 V CA 1.553 63.792 62.300 -0.102 0.000 1.101 29 V CB -0.778 31.017 31.823 -0.047 0.000 0.693 29 V HN 0.373 nan 8.190 nan 0.000 0.479 30 A N -0.297 122.296 122.820 -0.378 0.000 1.843 30 A HA -0.055 4.265 4.320 -0.000 0.000 0.213 30 A C 2.038 179.398 177.584 -0.374 0.000 1.202 30 A CA 1.200 52.841 52.037 -0.659 0.000 0.607 30 A CB -0.553 17.609 19.000 -1.396 0.000 0.847 30 A HN 0.368 nan 8.150 nan 0.000 0.445 31 L N -0.034 121.028 121.223 -0.268 0.000 2.043 31 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 31 L C 2.502 179.300 176.870 -0.120 0.000 1.075 31 L CA 1.478 56.223 54.840 -0.158 0.000 0.752 31 L CB -0.823 41.169 42.059 -0.112 0.000 0.891 31 L HN 0.382 nan 8.230 nan 0.000 0.432 32 L N -1.504 119.651 121.223 -0.113 0.000 2.046 32 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 32 L C 2.293 179.115 176.870 -0.080 0.000 1.077 32 L CA 1.616 56.407 54.840 -0.082 0.000 0.747 32 L CB -0.701 41.317 42.059 -0.068 0.000 0.896 32 L HN 0.278 nan 8.230 nan 0.000 0.432 33 T N 0.119 114.610 114.554 -0.104 0.000 2.881 33 T HA -0.190 4.160 4.350 -0.000 0.000 0.270 33 T C 1.870 176.527 174.700 -0.071 0.000 1.068 33 T CA 0.874 62.922 62.100 -0.086 0.000 1.131 33 T CB -0.090 68.712 68.868 -0.109 0.000 0.871 33 T HN 0.233 nan 8.240 nan 0.000 0.479 34 L N 0.625 121.797 121.223 -0.084 0.000 2.027 34 L HA -0.079 4.261 4.340 -0.000 0.000 0.206 34 L C 2.759 179.604 176.870 -0.042 0.000 1.074 34 L CA 1.554 56.359 54.840 -0.058 0.000 0.745 34 L CB -0.227 41.794 42.059 -0.064 0.000 0.898 34 L HN 0.205 nan 8.230 nan 0.000 0.433 35 R N -0.061 120.411 120.500 -0.047 0.000 2.070 35 R HA -0.168 4.172 4.340 -0.000 0.000 0.233 35 R C 2.189 178.473 176.300 -0.028 0.000 1.137 35 R CA 1.624 57.702 56.100 -0.038 0.000 0.945 35 R CB -0.487 29.787 30.300 -0.043 0.000 0.845 35 R HN 0.367 nan 8.270 nan 0.000 0.430 36 I N 1.341 121.892 120.570 -0.032 0.000 2.194 36 I HA -0.342 3.828 4.170 -0.000 0.000 0.246 36 I C 1.747 177.859 176.117 -0.009 0.000 1.093 36 I CA 1.615 62.901 61.300 -0.024 0.000 1.355 36 I CB -0.508 37.474 38.000 -0.030 0.000 1.046 36 I HN 0.314 nan 8.210 nan 0.000 0.413 37 N N 0.087 118.780 118.700 -0.010 0.000 2.106 37 N HA -0.134 4.606 4.740 -0.000 0.000 0.188 37 N C 1.976 177.494 175.510 0.014 0.000 1.029 37 N CA 0.643 53.694 53.050 0.002 0.000 0.848 37 N CB 0.003 38.489 38.487 -0.003 0.000 1.007 37 N HN 0.190 nan 8.380 nan 0.000 0.423 38 R N 1.383 121.886 120.500 0.005 0.000 2.083 38 R HA -0.088 4.252 4.340 -0.000 0.000 0.237 38 R C 2.258 178.580 176.300 0.037 0.000 1.137 38 R CA 0.805 56.913 56.100 0.012 0.000 0.951 38 R CB -1.322 28.972 30.300 -0.010 0.000 0.851 38 R HN 0.347 nan 8.270 nan 0.000 0.434 39 L N 0.801 122.042 121.223 0.030 0.000 2.083 39 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 39 L C 2.031 178.968 176.870 0.111 0.000 1.083 39 L CA 1.357 56.240 54.840 0.071 0.000 0.752 39 L CB -0.184 41.898 42.059 0.037 0.000 0.899 39 L HN 0.148 nan 8.230 nan 0.000 0.433 40 S N -0.519 115.221 115.700 0.066 0.000 2.399 40 S HA -0.203 4.267 4.470 -0.000 0.000 0.231 40 S C 1.678 176.322 174.600 0.073 0.000 1.022 40 S CA 1.200 59.439 58.200 0.064 0.000 0.983 40 S CB -0.092 63.131 63.200 0.039 0.000 0.803 40 S HN 0.384 nan 8.310 nan 0.000 0.480 41 E N 0.919 121.166 120.200 0.078 0.000 2.047 41 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 41 E C 1.816 178.485 176.600 0.116 0.000 0.987 41 E CA 1.227 57.675 56.400 0.080 0.000 0.799 41 E CB -0.355 29.386 29.700 0.069 0.000 0.752 41 E HN 0.640 nan 8.360 nan 0.000 0.449 42 H N 0.188 119.278 119.070 0.034 0.000 2.319 42 H HA -0.067 4.489 4.556 -0.000 0.000 0.299 42 H C 1.790 177.176 175.328 0.097 0.000 1.092 42 H CA 2.021 58.087 56.048 0.029 0.000 1.302 42 H CB -0.381 29.355 29.762 -0.043 0.000 1.373 42 H HN 0.165 nan 8.280 nan 0.000 0.497 43 L N 0.047 121.239 121.223 -0.051 0.000 2.275 43 L HA -0.119 4.221 4.340 -0.000 0.000 0.215 43 L C 2.367 179.229 176.870 -0.013 0.000 1.119 43 L CA 1.147 55.946 54.840 -0.069 0.000 0.790 43 L CB -0.352 41.749 42.059 0.071 0.000 0.919 43 L HN 0.318 nan 8.230 nan 0.000 0.443 44 K N -0.348 120.063 120.400 0.019 0.000 2.148 44 K HA -0.088 4.232 4.320 -0.000 0.000 0.204 44 K C 2.003 178.603 176.600 0.001 0.000 1.050 44 K CA 0.914 57.212 56.287 0.019 0.000 0.942 44 K CB 0.067 32.586 32.500 0.030 0.000 0.724 44 K HN 0.139 nan 8.250 nan 0.000 0.446 45 V N 0.277 120.202 119.914 0.020 0.000 2.300 45 V HA -0.127 3.993 4.120 -0.000 0.000 0.241 45 V C 0.450 176.461 176.094 -0.138 0.000 1.034 45 V CA 1.178 63.466 62.300 -0.020 0.000 1.021 45 V CB -0.407 31.474 31.823 0.096 0.000 0.662 45 V HN 0.237 nan 8.190 nan 0.000 0.458 46 H N 1.064 120.001 119.070 -0.222 0.000 2.820 46 H HA 0.271 4.827 4.556 -0.000 0.000 0.248 46 H C 1.039 176.242 175.328 -0.209 0.000 1.714 46 H CA -0.247 55.659 56.048 -0.237 0.000 1.334 46 H CB -0.295 29.252 29.762 -0.359 0.000 1.693 46 H HN 0.343 nan 8.280 nan 0.000 0.548 47 K N 0.913 121.270 120.400 -0.070 0.000 2.442 47 K HA -0.063 4.257 4.320 -0.000 0.000 0.198 47 K C 0.972 177.515 176.600 -0.095 0.000 1.042 47 K CA 0.842 57.099 56.287 -0.049 0.000 0.958 47 K CB 0.322 32.803 32.500 -0.031 0.000 0.766 47 K HN 0.316 nan 8.250 nan 0.000 0.474 48 K N 0.749 121.042 120.400 -0.179 0.000 2.367 48 K HA -0.017 4.303 4.320 -0.000 0.000 0.194 48 K C 0.201 176.439 176.600 -0.603 0.000 1.027 48 K CA 0.041 56.079 56.287 -0.415 0.000 1.075 48 K CB 0.385 32.755 32.500 -0.217 0.000 0.845 48 K HN -0.033 nan 8.250 nan 0.000 0.529 49 D N 1.215 121.461 120.400 -0.257 0.000 2.671 49 D HA -0.042 4.598 4.640 -0.000 0.000 0.228 49 D C 0.810 177.109 176.300 -0.002 0.000 1.102 49 D CA 0.207 54.155 54.000 -0.088 0.000 1.044 49 D CB 0.013 40.827 40.800 0.024 0.000 1.113 49 D HN 0.173 nan 8.370 nan 0.000 0.480 50 H N 1.112 120.264 119.070 0.137 0.000 2.321 50 H HA -0.125 4.431 4.556 0.000 0.000 0.300 50 H C 1.318 176.719 175.328 0.122 0.000 1.087 50 H CA 1.295 57.392 56.048 0.082 0.000 1.319 50 H CB -0.383 29.368 29.762 -0.018 0.000 1.379 50 H HN 0.539 nan 8.280 nan 0.000 0.501 51 H N 0.537 119.716 119.070 0.181 0.000 2.357 51 H HA -0.107 4.449 4.556 0.000 0.000 0.296 51 H C 2.443 177.847 175.328 0.126 0.000 1.108 51 H CA 1.785 57.911 56.048 0.130 0.000 1.273 51 H CB -0.211 29.602 29.762 0.084 0.000 1.367 51 H HN 0.180 nan 8.280 nan 0.000 0.498 52 S N -0.707 115.148 115.700 0.258 0.000 2.402 52 S HA -0.176 4.294 4.470 -0.000 0.000 0.229 52 S C 2.007 176.719 174.600 0.187 0.000 1.021 52 S CA 0.936 59.252 58.200 0.193 0.000 0.974 52 S CB -0.213 63.122 63.200 0.225 0.000 0.800 52 S HN 0.625 nan 8.310 nan 0.000 0.484 53 H N 1.747 120.887 119.070 0.116 0.000 2.457 53 H HA 0.111 4.667 4.556 -0.000 0.000 0.294 53 H C 2.235 177.597 175.328 0.056 0.000 1.064 53 H CA 1.008 57.109 56.048 0.089 0.000 1.330 53 H CB -0.131 29.698 29.762 0.111 0.000 1.395 53 H HN 0.224 nan 8.280 nan 0.000 0.541 54 R N 0.481 121.078 120.500 0.162 0.000 2.189 54 R HA -0.066 4.274 4.340 -0.000 0.000 0.223 54 R C 2.210 178.506 176.300 -0.007 0.000 1.092 54 R CA 0.914 57.053 56.100 0.065 0.000 0.989 54 R CB -0.298 30.034 30.300 0.054 0.000 0.876 54 R HN 0.426 nan 8.270 nan 0.000 0.457 55 G N 1.140 109.945 108.800 0.008 0.000 2.394 55 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.214 55 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.214 55 G C 1.300 176.167 174.900 -0.055 0.000 1.176 55 G CA 0.307 45.401 45.100 -0.009 0.000 0.786 55 G HN 0.325 nan 8.290 nan 0.000 0.533 56 L N 0.034 121.201 121.223 -0.094 0.000 2.187 56 L HA 0.091 4.431 4.340 -0.000 0.000 0.213 56 L C 2.322 179.085 176.870 -0.179 0.000 1.100 56 L CA 1.209 55.967 54.840 -0.138 0.000 0.765 56 L CB -0.310 41.639 42.059 -0.183 0.000 0.904 56 L HN 0.121 nan 8.230 nan 0.000 0.437 57 L N -1.167 119.923 121.223 -0.221 0.000 2.217 57 L HA -0.049 4.291 4.340 -0.000 0.000 0.211 57 L C 2.216 179.038 176.870 -0.079 0.000 1.107 57 L CA 1.592 56.334 54.840 -0.164 0.000 0.783 57 L CB -0.412 41.564 42.059 -0.138 0.000 0.919 57 L HN 0.325 nan 8.230 nan 0.000 0.442 58 M N -2.434 117.128 119.600 -0.062 0.000 2.216 58 M HA -0.128 4.352 4.480 -0.000 0.000 0.264 58 M C 2.209 178.487 176.300 -0.037 0.000 1.080 58 M CA 1.334 56.611 55.300 -0.038 0.000 1.153 58 M CB -0.316 32.268 32.600 -0.027 0.000 1.356 58 M HN 0.151 nan 8.290 nan 0.000 0.432 59 M N 0.018 119.593 119.600 -0.043 0.000 2.065 59 M HA -0.192 4.288 4.480 -0.000 0.000 0.259 59 M C 2.267 178.546 176.300 -0.036 0.000 1.071 59 M CA 1.466 56.742 55.300 -0.039 0.000 1.109 59 M CB -0.784 31.791 32.600 -0.042 0.000 1.313 59 M HN 0.079 nan 8.290 nan 0.000 0.408 60 V N 0.652 120.540 119.914 -0.043 0.000 2.380 60 V HA -0.249 3.871 4.120 -0.000 0.000 0.251 60 V C 2.541 178.623 176.094 -0.019 0.000 1.063 60 V CA 2.248 64.528 62.300 -0.032 0.000 1.055 60 V CB -1.638 30.160 31.823 -0.041 0.000 0.657 60 V HN 0.681 nan 8.190 nan 0.000 0.455 61 G N -1.075 107.711 108.800 -0.023 0.000 2.484 61 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.215 61 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.215 61 G C 1.447 176.343 174.900 -0.007 0.000 1.219 61 G CA 1.027 46.120 45.100 -0.012 0.000 0.791 61 G HN 0.496 nan 8.290 nan 0.000 0.550 62 Q N 0.316 120.107 119.800 -0.014 0.000 2.133 62 Q HA -0.168 4.172 4.340 -0.000 0.000 0.208 62 Q C 2.428 178.425 176.000 -0.005 0.000 0.991 62 Q CA 2.150 57.945 55.803 -0.013 0.000 0.867 62 Q CB -0.316 28.409 28.738 -0.021 0.000 0.911 62 Q HN 0.556 nan 8.270 nan 0.000 0.417 63 R N -0.121 120.375 120.500 -0.007 0.000 2.109 63 R HA -0.202 4.138 4.340 -0.000 0.000 0.227 63 R C 2.436 178.754 176.300 0.030 0.000 1.132 63 R CA 2.160 58.262 56.100 0.003 0.000 0.907 63 R CB -0.428 29.868 30.300 -0.008 0.000 0.825 63 R HN 0.461 nan 8.270 nan 0.000 0.432 64 R N 0.211 120.730 120.500 0.033 0.000 2.174 64 R HA -0.248 4.092 4.340 -0.000 0.000 0.253 64 R C 2.244 178.581 176.300 0.061 0.000 1.165 64 R CA 2.068 58.201 56.100 0.055 0.000 0.984 64 R CB -0.675 29.650 30.300 0.042 0.000 0.873 64 R HN 0.252 nan 8.270 nan 0.000 0.456 65 R N 0.855 121.380 120.500 0.040 0.000 2.096 65 R HA 0.013 4.353 4.340 -0.000 0.000 0.235 65 R C 2.383 178.723 176.300 0.066 0.000 1.127 65 R CA 1.361 57.484 56.100 0.038 0.000 0.968 65 R CB -0.140 30.167 30.300 0.012 0.000 0.861 65 R HN 0.288 nan 8.270 nan 0.000 0.440 66 L N -0.108 121.156 121.223 0.068 0.000 2.023 66 L HA -0.135 4.205 4.340 -0.000 0.000 0.205 66 L C 2.298 179.282 176.870 0.191 0.000 1.073 66 L CA 0.997 55.903 54.840 0.109 0.000 0.745 66 L CB -0.435 41.667 42.059 0.070 0.000 0.900 66 L HN 0.240 nan 8.230 nan 0.000 0.435 67 L N -0.256 121.068 121.223 0.168 0.000 2.043 67 L HA -0.285 4.055 4.340 -0.000 0.000 0.212 67 L C 2.861 179.859 176.870 0.213 0.000 1.075 67 L CA 1.408 56.401 54.840 0.254 0.000 0.752 67 L CB -0.589 41.637 42.059 0.278 0.000 0.891 67 L HN 0.316 nan 8.230 nan 0.000 0.432 68 R N -0.600 119.978 120.500 0.130 0.000 2.103 68 R HA -0.277 4.063 4.340 -0.000 0.000 0.242 68 R C 2.474 178.796 176.300 0.038 0.000 1.142 68 R CA 2.087 58.206 56.100 0.032 0.000 0.960 68 R CB -0.526 29.800 30.300 0.045 0.000 0.858 68 R HN 0.326 nan 8.270 nan 0.000 0.439 69 Y N 0.917 121.212 120.300 -0.008 0.000 2.224 69 Y HA -0.205 4.345 4.550 0.000 0.000 0.289 69 Y C 1.914 177.811 175.900 -0.004 0.000 1.146 69 Y CA 1.543 59.639 58.100 -0.006 0.000 1.182 69 Y CB -0.295 38.172 38.460 0.013 0.000 0.983 69 Y HN 0.077 nan 8.280 nan 0.000 0.524 70 L N 0.189 121.396 121.223 -0.026 0.000 2.027 70 L HA -0.232 4.108 4.340 -0.000 0.000 0.206 70 L C 2.459 179.236 176.870 -0.155 0.000 1.074 70 L CA 1.975 56.766 54.840 -0.081 0.000 0.745 70 L CB -0.581 41.591 42.059 0.188 0.000 0.898 70 L HN 0.316 nan 8.230 nan 0.000 0.433 71 Q N -0.106 119.501 119.800 -0.323 0.000 2.576 71 Q HA -0.251 4.089 4.340 -0.000 0.000 0.218 71 Q C 1.921 177.714 176.000 -0.346 0.000 0.983 71 Q CA 1.158 56.560 55.803 -0.669 0.000 0.920 71 Q CB 0.130 28.108 28.738 -1.267 0.000 0.973 71 Q HN 0.352 nan 8.270 nan 0.000 0.528 72 R N -1.300 119.043 120.500 -0.262 0.000 2.257 72 R HA 0.032 4.372 4.340 -0.000 0.000 0.195 72 R C 1.341 177.515 176.300 -0.211 0.000 0.921 72 R CA 0.330 56.310 56.100 -0.200 0.000 1.069 72 R CB 0.507 30.718 30.300 -0.148 0.000 1.115 72 R HN 0.124 nan 8.270 nan 0.000 0.571 73 E N 0.366 120.381 120.200 -0.308 0.000 2.065 73 E HA -0.012 4.338 4.350 -0.000 0.000 0.191 73 E C -0.109 176.399 176.600 -0.153 0.000 0.960 73 E CA 0.887 57.120 56.400 -0.277 0.000 0.824 73 E CB 0.255 29.668 29.700 -0.479 0.000 0.793 73 E HN 0.148 nan 8.360 nan 0.000 0.459 74 D N 0.385 120.712 120.400 -0.121 0.000 2.613 74 D HA 0.112 4.752 4.640 -0.000 0.000 0.312 74 D C -1.950 174.357 176.300 0.011 0.000 1.202 74 D CA -1.943 52.032 54.000 -0.041 0.000 0.825 74 D CB 0.896 41.687 40.800 -0.016 0.000 1.113 74 D HN -0.187 nan 8.370 nan 0.000 0.502 75 P HA -0.245 nan 4.420 nan 0.000 0.219 75 P C 1.098 178.478 177.300 0.134 0.000 1.147 75 P CA 1.100 64.234 63.100 0.057 0.000 0.821 75 P CB 0.693 32.394 31.700 0.001 0.000 0.771 76 E N 0.505 120.752 120.200 0.078 0.000 2.016 76 E HA -0.114 4.236 4.350 -0.000 0.000 0.190 76 E C 2.302 178.949 176.600 0.079 0.000 0.985 76 E CA 1.147 57.589 56.400 0.069 0.000 0.802 76 E CB -0.677 29.047 29.700 0.039 0.000 0.762 76 E HN 0.075 nan 8.360 nan 0.000 0.448 77 R N -0.769 119.777 120.500 0.077 0.000 2.117 77 R HA -0.213 4.127 4.340 -0.000 0.000 0.243 77 R C 2.390 178.749 176.300 0.099 0.000 1.143 77 R CA 1.637 57.784 56.100 0.077 0.000 0.968 77 R CB -0.680 29.667 30.300 0.078 0.000 0.863 77 R HN 0.313 nan 8.270 nan 0.000 0.444 78 Y N 1.657 121.964 120.300 0.011 0.000 2.060 78 Y HA -0.244 4.306 4.550 -0.000 0.000 0.276 78 Y C 2.301 178.214 175.900 0.022 0.000 1.127 78 Y CA 1.547 59.657 58.100 0.016 0.000 1.104 78 Y CB -0.296 38.163 38.460 -0.001 0.000 0.983 78 Y HN -0.145 nan 8.280 nan 0.000 0.483 79 R N 0.117 120.650 120.500 0.055 0.000 2.154 79 R HA -0.239 4.101 4.340 -0.000 0.000 0.248 79 R C 2.293 178.539 176.300 -0.090 0.000 1.155 79 R CA 1.289 57.361 56.100 -0.046 0.000 0.979 79 R CB -0.668 29.672 30.300 0.067 0.000 0.869 79 R HN 0.523 nan 8.270 nan 0.000 0.452 80 A N 0.756 123.550 122.820 -0.044 0.000 1.943 80 A HA 0.010 4.330 4.320 -0.000 0.000 0.213 80 A C 2.090 179.654 177.584 -0.033 0.000 1.181 80 A CA 0.259 52.278 52.037 -0.030 0.000 0.653 80 A CB -0.258 18.740 19.000 -0.003 0.000 0.833 80 A HN 0.221 nan 8.150 nan 0.000 0.451 81 L N -0.149 121.053 121.223 -0.034 0.000 2.017 81 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 81 L C 2.385 179.238 176.870 -0.028 0.000 1.073 81 L CA 1.477 56.329 54.840 0.021 0.000 0.745 81 L CB -0.298 41.776 42.059 0.025 0.000 0.894 81 L HN 0.428 nan 8.230 nan 0.000 0.432 82 I N -0.559 119.902 120.570 -0.182 0.000 2.072 82 I HA -0.319 3.851 4.170 -0.000 0.000 0.235 82 I C 2.580 178.648 176.117 -0.082 0.000 1.058 82 I CA 1.382 62.575 61.300 -0.178 0.000 1.320 82 I CB -0.681 37.127 38.000 -0.321 0.000 1.047 82 I HN 0.329 nan 8.210 nan 0.000 0.397 83 E N 1.542 121.689 120.200 -0.088 0.000 2.197 83 E HA -0.347 4.003 4.350 -0.000 0.000 0.205 83 E C 2.031 178.621 176.600 -0.016 0.000 1.029 83 E CA 2.041 58.414 56.400 -0.045 0.000 0.828 83 E CB -0.102 29.574 29.700 -0.041 0.000 0.737 83 E HN 0.412 nan 8.360 nan 0.000 0.464 84 K N -0.100 120.300 120.400 0.000 0.000 1.980 84 K HA -0.066 4.254 4.320 -0.000 0.000 0.208 84 K C 2.616 179.267 176.600 0.084 0.000 1.043 84 K CA 0.897 57.202 56.287 0.029 0.000 0.938 84 K CB -0.152 32.364 32.500 0.027 0.000 0.724 84 K HN 0.088 nan 8.250 nan 0.000 0.438 85 L N -0.677 120.623 121.223 0.128 0.000 1.955 85 L HA -0.114 4.226 4.340 -0.000 0.000 0.213 85 L C 1.402 178.298 176.870 0.043 0.000 1.072 85 L CA 1.668 56.574 54.840 0.110 0.000 0.755 85 L CB -0.298 41.792 42.059 0.052 0.000 0.888 85 L HN 0.768 nan 8.230 nan 0.000 0.432 86 G N -0.974 107.832 108.800 0.010 0.000 2.151 86 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.140 86 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.140 86 G C 0.070 174.964 174.900 -0.011 0.000 1.020 86 G CA -0.513 44.587 45.100 -0.001 0.000 0.688 86 G HN 0.152 nan 8.290 nan 0.000 0.500 87 I N 0.903 121.459 120.570 -0.024 0.000 2.836 87 I HA 0.387 4.557 4.170 -0.000 0.000 0.285 87 I C 1.509 177.614 176.117 -0.019 0.000 1.174 87 I CA -0.063 61.223 61.300 -0.023 0.000 1.405 87 I CB 0.522 38.501 38.000 -0.035 0.000 1.385 87 I HN 0.353 nan 8.210 nan 0.000 0.594 88 R N 2.609 123.107 120.500 -0.003 0.000 4.148 88 R HA -0.103 4.237 4.340 -0.000 0.000 0.186 88 R C 0.226 176.531 176.300 0.007 0.000 0.241 88 R CA 0.674 56.779 56.100 0.007 0.000 0.735 88 R CB -2.085 28.219 30.300 0.007 0.000 1.059 88 R HN 1.378 nan 8.270 nan 0.000 0.530 89 G N 0.000 108.805 108.800 0.008 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 45.105 45.100 0.008 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925