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 3i8g_1_R 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 0.000 177.277 177.300 -0.039 0.000 1.155 2 P CA 0.000 63.069 63.100 -0.053 0.000 0.800 2 P CB 0.000 31.665 31.700 -0.059 0.000 0.726 3 I N 0.977 121.527 120.570 -0.033 0.000 3.237 3 I HA 0.662 4.832 4.170 0.000 0.000 0.308 3 I C -0.557 175.548 176.117 -0.020 0.000 1.093 3 I CA -0.424 60.861 61.300 -0.025 0.000 1.001 3 I CB 0.919 38.903 38.000 -0.026 0.000 1.245 3 I HN 0.123 nan 8.210 nan 0.000 0.485 4 T N -0.294 114.251 114.554 -0.015 0.000 2.771 4 T HA 0.372 4.722 4.350 0.000 0.000 0.291 4 T C 0.767 175.460 174.700 -0.011 0.000 0.954 4 T CA -0.657 61.437 62.100 -0.011 0.000 1.045 4 T CB 1.178 70.042 68.868 -0.007 0.000 0.917 4 T HN 0.679 nan 8.240 nan 0.000 0.484 5 K N 1.484 121.878 120.400 -0.010 0.000 2.189 5 K HA -0.239 4.081 4.320 0.000 0.000 0.207 5 K C 1.858 178.455 176.600 -0.005 0.000 1.046 5 K CA 1.911 58.193 56.287 -0.009 0.000 0.928 5 K CB -0.079 32.417 32.500 -0.007 0.000 0.720 5 K HN 0.636 nan 8.250 nan 0.000 0.458 6 E N 0.705 120.903 120.200 -0.003 0.000 2.031 6 E HA -0.208 4.142 4.350 0.000 0.000 0.193 6 E C 1.786 178.387 176.600 0.003 0.000 0.994 6 E CA 1.270 57.671 56.400 0.002 0.000 0.800 6 E CB -0.126 29.575 29.700 0.003 0.000 0.752 6 E HN 0.348 nan 8.360 nan 0.000 0.447 7 E N 0.564 120.764 120.200 -0.000 0.000 2.265 7 E HA -0.225 4.125 4.350 0.000 0.000 0.196 7 E C 1.807 178.405 176.600 -0.005 0.000 0.996 7 E CA 0.934 57.334 56.400 0.000 0.000 0.832 7 E CB 0.043 29.741 29.700 -0.004 0.000 0.756 7 E HN 0.087 nan 8.360 nan 0.000 0.491 8 K N -0.302 120.092 120.400 -0.010 0.000 2.228 8 K HA -0.115 4.205 4.320 0.000 0.000 0.202 8 K C 2.045 178.641 176.600 -0.007 0.000 1.051 8 K CA 0.808 57.084 56.287 -0.018 0.000 0.960 8 K CB 0.256 32.743 32.500 -0.020 0.000 0.743 8 K HN 0.048 nan 8.250 nan 0.000 0.458 9 Q N 0.948 120.750 119.800 0.003 0.000 2.083 9 Q HA -0.150 4.190 4.340 0.000 0.000 0.198 9 Q C 1.836 177.852 176.000 0.027 0.000 0.969 9 Q CA 1.239 57.050 55.803 0.013 0.000 0.838 9 Q CB -0.335 28.410 28.738 0.013 0.000 0.900 9 Q HN 0.158 nan 8.270 nan 0.000 0.436 10 K N 1.177 121.594 120.400 0.028 0.000 2.001 10 K HA -0.191 4.129 4.320 0.000 0.000 0.223 10 K C 1.982 178.633 176.600 0.085 0.000 1.055 10 K CA 2.160 58.475 56.287 0.047 0.000 0.965 10 K CB -0.775 31.749 32.500 0.040 0.000 0.730 10 K HN 0.018 nan 8.250 nan 0.000 0.449 11 V N 1.278 121.233 119.914 0.068 0.000 2.222 11 V HA -0.350 3.770 4.120 0.000 0.000 0.252 11 V C 2.433 178.617 176.094 0.150 0.000 1.060 11 V CA 2.532 64.883 62.300 0.084 0.000 1.027 11 V CB -0.642 31.128 31.823 -0.088 0.000 0.644 11 V HN 0.406 nan 8.190 nan 0.000 0.448 12 I N -0.435 120.169 120.570 0.057 0.000 2.068 12 I HA -0.358 3.812 4.170 0.000 0.000 0.238 12 I C 2.387 178.551 176.117 0.077 0.000 1.046 12 I CA 2.179 63.511 61.300 0.054 0.000 1.306 12 I CB -0.442 37.569 38.000 0.018 0.000 1.023 12 I HN 0.363 nan 8.210 nan 0.000 0.399 13 Q N 0.201 120.038 119.800 0.062 0.000 2.319 13 Q HA -0.142 4.198 4.340 0.000 0.000 0.217 13 Q C 0.817 176.850 176.000 0.056 0.000 0.924 13 Q CA 0.383 56.215 55.803 0.047 0.000 0.964 13 Q CB 0.169 28.929 28.738 0.036 0.000 1.025 13 Q HN 0.333 nan 8.270 nan 0.000 0.465 14 E N -2.005 118.256 120.200 0.102 0.000 2.626 14 E HA 0.079 4.429 4.350 0.000 0.000 0.198 14 E C -0.212 176.367 176.600 -0.034 0.000 0.943 14 E CA 0.232 56.672 56.400 0.067 0.000 1.515 14 E CB 0.121 29.915 29.700 0.156 0.000 1.677 14 E HN 0.306 nan 8.360 nan 0.000 0.897 15 F N 0.465 120.390 119.950 -0.042 0.000 2.789 15 F HA 0.570 5.097 4.527 -0.000 0.000 0.320 15 F C 0.899 176.649 175.800 -0.083 0.000 1.079 15 F CA 0.157 58.126 58.000 -0.051 0.000 1.205 15 F CB 0.405 39.380 39.000 -0.043 0.000 1.046 15 F HN 0.036 nan 8.300 nan 0.000 0.586 16 A N 0.917 123.766 122.820 0.047 0.000 2.520 16 A HA 0.130 4.450 4.320 0.000 0.000 0.235 16 A C 1.447 178.925 177.584 -0.176 0.000 1.065 16 A CA -0.160 51.815 52.037 -0.103 0.000 0.764 16 A CB 0.420 19.355 19.000 -0.108 0.000 1.002 16 A HN 0.202 nan 8.150 nan 0.000 0.502 17 R N 0.424 120.707 120.500 -0.363 0.000 2.119 17 R HA 0.073 4.413 4.340 0.000 0.000 0.222 17 R C -0.231 175.970 176.300 -0.165 0.000 1.088 17 R CA 1.045 56.975 56.100 -0.283 0.000 0.984 17 R CB -0.669 29.436 30.300 -0.325 0.000 0.884 17 R HN 0.795 nan 8.270 nan 0.000 0.447 18 F N -1.753 118.213 119.950 0.026 0.000 2.645 18 F HA 0.565 5.092 4.527 0.000 0.000 0.310 18 F C -2.931 172.881 175.800 0.020 0.000 1.102 18 F CA -4.140 53.871 58.000 0.019 0.000 0.952 18 F CB 0.156 39.166 39.000 0.017 0.000 1.326 18 F HN -0.311 nan 8.300 nan 0.000 0.456 19 P HA 0.277 nan 4.420 nan 0.000 0.260 19 P C 0.730 178.197 177.300 0.279 0.000 1.185 19 P CA 1.905 65.126 63.100 0.200 0.000 0.763 19 P CB 0.365 32.145 31.700 0.134 0.000 0.776 20 G N 2.631 111.541 108.800 0.185 0.000 2.195 20 G HA2 -0.215 3.745 3.960 0.000 0.000 0.224 20 G HA3 -0.215 3.745 3.960 0.000 0.000 0.224 20 G C 0.122 175.141 174.900 0.198 0.000 0.990 20 G CA -0.099 45.112 45.100 0.185 0.000 0.639 20 G HN 0.658 nan 8.290 nan 0.000 0.514 21 D N 1.621 122.077 120.400 0.095 0.000 2.349 21 D HA 0.430 5.070 4.640 0.000 0.000 0.266 21 D C 1.697 177.954 176.300 -0.072 0.000 1.293 21 D CA 1.060 54.961 54.000 -0.165 0.000 0.926 21 D CB 0.618 40.923 40.800 -0.826 0.000 1.090 21 D HN 0.417 nan 8.370 nan 0.000 0.502 22 T N 0.033 114.587 114.554 -0.000 0.000 2.978 22 T HA 0.269 4.619 4.350 0.000 0.000 0.248 22 T C 1.435 176.130 174.700 -0.009 0.000 1.018 22 T CA 0.322 62.422 62.100 -0.001 0.000 1.026 22 T CB 0.185 69.065 68.868 0.020 0.000 1.032 22 T HN 0.263 nan 8.240 nan 0.000 0.485 23 G N 1.646 110.447 108.800 0.002 0.000 2.620 23 G HA2 0.369 4.329 3.960 0.000 0.000 0.200 23 G HA3 0.369 4.329 3.960 0.000 0.000 0.200 23 G C 0.295 175.187 174.900 -0.015 0.000 1.710 23 G CA 0.589 45.690 45.100 0.002 0.000 0.919 23 G HN 1.065 nan 8.290 nan 0.000 0.455 24 S N -2.994 112.703 115.700 -0.005 0.000 3.568 24 S HA -0.189 4.281 4.470 0.000 0.000 0.835 24 S C 1.199 175.815 174.600 0.026 0.000 1.288 24 S CA 1.087 59.284 58.200 -0.006 0.000 0.971 24 S CB -1.102 62.050 63.200 -0.080 0.000 0.503 24 S HN 0.718 nan 8.310 nan 0.000 0.380 25 T N 3.570 118.168 114.554 0.073 0.000 2.809 25 T HA -0.030 4.320 4.350 0.000 0.000 0.260 25 T C 1.789 176.545 174.700 0.093 0.000 1.039 25 T CA 1.352 63.518 62.100 0.110 0.000 1.141 25 T CB -0.382 68.621 68.868 0.226 0.000 0.869 25 T HN 0.775 nan 8.240 nan 0.000 0.437 26 E N 1.444 121.706 120.200 0.102 0.000 2.058 26 E HA -0.109 4.241 4.350 0.000 0.000 0.194 26 E C 2.315 178.970 176.600 0.091 0.000 0.997 26 E CA 1.027 57.507 56.400 0.134 0.000 0.801 26 E CB -0.958 28.847 29.700 0.176 0.000 0.746 26 E HN 0.302 nan 8.360 nan 0.000 0.450 27 V N 1.785 121.732 119.914 0.054 0.000 2.407 27 V HA -0.271 3.849 4.120 0.000 0.000 0.248 27 V C 2.573 178.630 176.094 -0.061 0.000 1.055 27 V CA 2.020 64.317 62.300 -0.005 0.000 1.049 27 V CB -0.584 31.232 31.823 -0.010 0.000 0.662 27 V HN 0.241 nan 8.190 nan 0.000 0.455 28 Q N -0.655 119.127 119.800 -0.030 0.000 2.020 28 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 28 Q C 2.356 178.322 176.000 -0.058 0.000 0.982 28 Q CA 2.051 57.831 55.803 -0.038 0.000 0.838 28 Q CB -0.324 28.404 28.738 -0.016 0.000 0.899 28 Q HN 0.543 nan 8.270 nan 0.000 0.423 29 V N 1.133 121.025 119.914 -0.036 0.000 2.287 29 V HA -0.331 3.789 4.120 0.000 0.000 0.248 29 V C 2.291 178.305 176.094 -0.135 0.000 1.053 29 V CA 1.863 64.138 62.300 -0.043 0.000 1.027 29 V CB -1.212 30.620 31.823 0.015 0.000 0.646 29 V HN 0.432 nan 8.190 nan 0.000 0.447 30 A N -0.132 122.538 122.820 -0.250 0.000 1.859 30 A HA -0.252 4.068 4.320 0.000 0.000 0.217 30 A C 2.187 179.554 177.584 -0.362 0.000 1.198 30 A CA 2.345 54.054 52.037 -0.547 0.000 0.629 30 A CB -0.793 17.540 19.000 -1.112 0.000 0.830 30 A HN 0.411 nan 8.150 nan 0.000 0.446 31 L N -0.569 120.500 121.223 -0.257 0.000 2.013 31 L HA -0.185 4.155 4.340 0.000 0.000 0.212 31 L C 2.558 179.354 176.870 -0.123 0.000 1.073 31 L CA 1.694 56.435 54.840 -0.165 0.000 0.753 31 L CB -0.570 41.423 42.059 -0.111 0.000 0.890 31 L HN 0.438 nan 8.230 nan 0.000 0.432 32 L N -1.610 119.551 121.223 -0.103 0.000 2.042 32 L HA -0.278 4.062 4.340 0.000 0.000 0.210 32 L C 2.330 179.156 176.870 -0.074 0.000 1.076 32 L CA 1.789 56.586 54.840 -0.072 0.000 0.749 32 L CB -0.803 41.225 42.059 -0.051 0.000 0.893 32 L HN 0.333 nan 8.230 nan 0.000 0.432 33 T N 0.031 114.528 114.554 -0.095 0.000 2.643 33 T HA -0.243 4.107 4.350 0.000 0.000 0.264 33 T C 1.807 176.460 174.700 -0.078 0.000 1.045 33 T CA 1.529 63.580 62.100 -0.082 0.000 1.155 33 T CB -0.481 68.327 68.868 -0.099 0.000 0.863 33 T HN 0.170 nan 8.240 nan 0.000 0.420 34 L N 1.402 122.562 121.223 -0.105 0.000 2.034 34 L HA -0.192 4.148 4.340 0.000 0.000 0.217 34 L C 2.447 179.282 176.870 -0.058 0.000 1.077 34 L CA 1.974 56.764 54.840 -0.082 0.000 0.769 34 L CB -0.487 41.512 42.059 -0.100 0.000 0.890 34 L HN 0.102 nan 8.230 nan 0.000 0.435 35 R N -0.794 119.670 120.500 -0.060 0.000 2.148 35 R HA -0.059 4.281 4.340 0.000 0.000 0.223 35 R C 2.244 178.521 176.300 -0.038 0.000 1.088 35 R CA 1.408 57.480 56.100 -0.047 0.000 0.985 35 R CB -0.175 30.096 30.300 -0.048 0.000 0.880 35 R HN 0.512 nan 8.270 nan 0.000 0.451 36 I N 0.650 121.196 120.570 -0.040 0.000 2.130 36 I HA -0.261 3.909 4.170 0.000 0.000 0.234 36 I C 1.605 177.708 176.117 -0.023 0.000 1.067 36 I CA 1.455 62.734 61.300 -0.034 0.000 1.339 36 I CB -0.532 37.447 38.000 -0.036 0.000 1.073 36 I HN 0.271 nan 8.210 nan 0.000 0.405 37 N N 0.344 119.030 118.700 -0.023 0.000 2.242 37 N HA -0.232 4.508 4.740 0.000 0.000 0.191 37 N C 1.946 177.456 175.510 -0.001 0.000 1.005 37 N CA 0.946 53.989 53.050 -0.012 0.000 0.877 37 N CB -0.073 38.405 38.487 -0.015 0.000 0.983 37 N HN 0.298 nan 8.380 nan 0.000 0.439 38 R N 0.838 121.335 120.500 -0.005 0.000 2.052 38 R HA 0.016 4.356 4.340 0.000 0.000 0.226 38 R C 2.216 178.536 176.300 0.033 0.000 1.145 38 R CA 0.487 56.592 56.100 0.007 0.000 0.952 38 R CB -0.886 29.407 30.300 -0.011 0.000 0.847 38 R HN 0.246 nan 8.270 nan 0.000 0.431 39 L N 1.241 122.476 121.223 0.019 0.000 2.187 39 L HA -0.167 4.173 4.340 0.000 0.000 0.213 39 L C 2.167 179.080 176.870 0.071 0.000 1.100 39 L CA 1.641 56.510 54.840 0.050 0.000 0.765 39 L CB -0.720 41.343 42.059 0.007 0.000 0.904 39 L HN 0.160 nan 8.230 nan 0.000 0.437 40 S N -0.309 115.408 115.700 0.029 0.000 2.338 40 S HA -0.218 4.252 4.470 0.000 0.000 0.218 40 S C 1.776 176.401 174.600 0.041 0.000 1.032 40 S CA 1.492 59.703 58.200 0.018 0.000 0.999 40 S CB -0.035 63.167 63.200 0.004 0.000 0.905 40 S HN 0.471 nan 8.310 nan 0.000 0.439 41 E N 0.303 120.533 120.200 0.050 0.000 2.097 41 E HA -0.203 4.147 4.350 0.000 0.000 0.196 41 E C 1.830 178.486 176.600 0.093 0.000 1.000 41 E CA 1.857 58.292 56.400 0.059 0.000 0.804 41 E CB -0.514 29.220 29.700 0.057 0.000 0.740 41 E HN 0.767 nan 8.360 nan 0.000 0.454 42 H N -0.149 118.943 119.070 0.037 0.000 2.290 42 H HA -0.054 4.502 4.556 0.000 0.000 0.298 42 H C 1.906 177.307 175.328 0.121 0.000 1.087 42 H CA 1.972 58.063 56.048 0.071 0.000 1.291 42 H CB -0.449 29.314 29.762 0.002 0.000 1.369 42 H HN 0.170 nan 8.280 nan 0.000 0.492 43 L N 0.150 121.286 121.223 -0.147 0.000 2.191 43 L HA -0.155 4.185 4.340 0.000 0.000 0.212 43 L C 2.463 179.284 176.870 -0.083 0.000 1.103 43 L CA 1.308 56.053 54.840 -0.157 0.000 0.769 43 L CB -0.321 41.739 42.059 0.002 0.000 0.908 43 L HN 0.336 nan 8.230 nan 0.000 0.438 44 K N -0.608 119.769 120.400 -0.038 0.000 2.147 44 K HA -0.116 4.204 4.320 0.000 0.000 0.205 44 K C 1.930 178.498 176.600 -0.054 0.000 1.049 44 K CA 1.042 57.314 56.287 -0.024 0.000 0.936 44 K CB 0.016 32.515 32.500 -0.002 0.000 0.722 44 K HN 0.170 nan 8.250 nan 0.000 0.446 45 V N -0.015 119.860 119.914 -0.066 0.000 2.825 45 V HA -0.082 4.038 4.120 0.000 0.000 0.246 45 V C 0.096 176.005 176.094 -0.309 0.000 1.068 45 V CA 0.932 63.150 62.300 -0.137 0.000 1.088 45 V CB -0.287 31.497 31.823 -0.064 0.000 0.733 45 V HN 0.221 nan 8.190 nan 0.000 0.468 46 H N 0.005 118.917 119.070 -0.264 0.000 2.539 46 H HA 0.350 4.906 4.556 0.000 0.000 0.247 46 H C 0.903 176.088 175.328 -0.239 0.000 1.363 46 H CA -0.297 55.591 56.048 -0.267 0.000 1.371 46 H CB 0.497 30.016 29.762 -0.405 0.000 1.438 46 H HN 0.191 nan 8.280 nan 0.000 0.523 47 K N 1.007 121.341 120.400 -0.111 0.000 2.116 47 K HA -0.040 4.280 4.320 0.000 0.000 0.203 47 K C 1.622 178.070 176.600 -0.252 0.000 1.052 47 K CA 0.464 56.676 56.287 -0.125 0.000 0.952 47 K CB 0.302 32.751 32.500 -0.085 0.000 0.729 47 K HN 0.116 nan 8.250 nan 0.000 0.446 48 K N 1.573 121.857 120.400 -0.194 0.000 2.152 48 K HA -0.139 4.181 4.320 0.000 0.000 0.206 48 K C 0.437 176.851 176.600 -0.311 0.000 1.048 48 K CA 1.001 57.148 56.287 -0.233 0.000 0.933 48 K CB -0.629 31.828 32.500 -0.072 0.000 0.721 48 K HN 0.163 nan 8.250 nan 0.000 0.447 49 D N 1.003 121.318 120.400 -0.142 0.000 2.385 49 D HA -0.070 4.570 4.640 0.000 0.000 0.260 49 D C 0.859 177.146 176.300 -0.022 0.000 1.326 49 D CA 0.353 54.345 54.000 -0.013 0.000 1.023 49 D CB 0.097 40.938 40.800 0.069 0.000 1.083 49 D HN 0.108 nan 8.370 nan 0.000 0.517 50 H N 2.614 121.802 119.070 0.196 0.000 2.448 50 H HA -0.032 4.524 4.556 0.000 0.000 0.292 50 H C 1.103 176.499 175.328 0.114 0.000 1.035 50 H CA 0.831 56.946 56.048 0.112 0.000 1.349 50 H CB 0.184 29.939 29.762 -0.012 0.000 1.425 50 H HN 0.593 nan 8.280 nan 0.000 0.539 51 H N 0.276 119.455 119.070 0.181 0.000 2.321 51 H HA -0.059 4.497 4.556 0.000 0.000 0.300 51 H C 2.452 177.855 175.328 0.125 0.000 1.087 51 H CA 1.512 57.638 56.048 0.130 0.000 1.319 51 H CB -0.174 29.640 29.762 0.087 0.000 1.379 51 H HN 0.090 nan 8.280 nan 0.000 0.501 52 S N -0.223 115.633 115.700 0.259 0.000 2.383 52 S HA -0.246 4.224 4.470 0.000 0.000 0.229 52 S C 2.032 176.725 174.600 0.155 0.000 1.030 52 S CA 1.267 59.572 58.200 0.175 0.000 1.002 52 S CB -0.337 62.977 63.200 0.191 0.000 0.829 52 S HN 0.579 nan 8.310 nan 0.000 0.467 53 H N 2.056 121.191 119.070 0.107 0.000 2.319 53 H HA -0.097 4.459 4.556 0.000 0.000 0.297 53 H C 2.400 177.765 175.328 0.062 0.000 1.097 53 H CA 2.127 58.225 56.048 0.083 0.000 1.285 53 H CB -0.325 29.498 29.762 0.100 0.000 1.368 53 H HN 0.339 nan 8.280 nan 0.000 0.495 54 R N 0.162 120.820 120.500 0.263 0.000 2.119 54 R HA -0.145 4.195 4.340 0.000 0.000 0.246 54 R C 2.632 178.972 176.300 0.067 0.000 1.146 54 R CA 1.858 58.055 56.100 0.163 0.000 0.962 54 R CB -0.788 29.569 30.300 0.094 0.000 0.863 54 R HN 0.422 nan 8.270 nan 0.000 0.442 55 G N 1.407 110.238 108.800 0.051 0.000 2.476 55 G HA2 -0.310 3.650 3.960 0.000 0.000 0.218 55 G HA3 -0.310 3.650 3.960 0.000 0.000 0.218 55 G C 1.295 176.179 174.900 -0.027 0.000 1.164 55 G CA 0.887 45.996 45.100 0.015 0.000 0.768 55 G HN 0.345 nan 8.290 nan 0.000 0.560 56 L N 0.704 121.877 121.223 -0.083 0.000 1.970 56 L HA -0.013 4.327 4.340 0.000 0.000 0.212 56 L C 2.782 179.581 176.870 -0.117 0.000 1.071 56 L CA 1.542 56.295 54.840 -0.145 0.000 0.751 56 L CB -0.891 40.982 42.059 -0.311 0.000 0.889 56 L HN 0.253 nan 8.230 nan 0.000 0.432 57 L N -1.263 119.889 121.223 -0.119 0.000 2.010 57 L HA -0.350 3.990 4.340 0.000 0.000 0.219 57 L C 2.671 179.537 176.870 -0.007 0.000 1.077 57 L CA 2.284 57.110 54.840 -0.024 0.000 0.773 57 L CB -0.509 41.588 42.059 0.063 0.000 0.892 57 L HN 0.383 nan 8.230 nan 0.000 0.436 58 M N -1.558 118.041 119.600 -0.002 0.000 2.117 58 M HA -0.264 4.216 4.480 0.000 0.000 0.262 58 M C 2.389 178.684 176.300 -0.008 0.000 1.065 58 M CA 1.805 57.105 55.300 0.000 0.000 1.114 58 M CB -0.269 32.333 32.600 0.004 0.000 1.361 58 M HN 0.281 nan 8.290 nan 0.000 0.408 59 M N -0.627 118.962 119.600 -0.019 0.000 2.159 59 M HA -0.189 4.291 4.480 0.000 0.000 0.263 59 M C 2.091 178.381 176.300 -0.016 0.000 1.063 59 M CA 1.258 56.545 55.300 -0.022 0.000 1.110 59 M CB -0.458 32.123 32.600 -0.032 0.000 1.374 59 M HN 0.135 nan 8.290 nan 0.000 0.411 60 V N 0.140 120.044 119.914 -0.017 0.000 2.295 60 V HA -0.196 3.924 4.120 0.000 0.000 0.246 60 V C 2.587 178.685 176.094 0.006 0.000 1.049 60 V CA 2.162 64.459 62.300 -0.006 0.000 1.024 60 V CB -1.785 30.035 31.823 -0.006 0.000 0.648 60 V HN 0.619 nan 8.190 nan 0.000 0.447 61 G N -0.922 107.881 108.800 0.006 0.000 2.514 61 G HA2 -0.390 3.570 3.960 0.000 0.000 0.217 61 G HA3 -0.390 3.570 3.960 0.000 0.000 0.217 61 G C 1.518 176.424 174.900 0.011 0.000 1.198 61 G CA 1.308 46.415 45.100 0.011 0.000 0.780 61 G HN 0.479 nan 8.290 nan 0.000 0.565 62 Q N 0.021 119.823 119.800 0.004 0.000 2.061 62 Q HA -0.079 4.261 4.340 0.000 0.000 0.204 62 Q C 2.572 178.579 176.000 0.011 0.000 0.984 62 Q CA 2.021 57.825 55.803 0.002 0.000 0.846 62 Q CB -0.320 28.414 28.738 -0.007 0.000 0.902 62 Q HN 0.548 nan 8.270 nan 0.000 0.421 63 R N -0.420 120.087 120.500 0.011 0.000 2.070 63 R HA -0.150 4.190 4.340 0.000 0.000 0.233 63 R C 2.361 178.689 176.300 0.048 0.000 1.137 63 R CA 1.592 57.706 56.100 0.023 0.000 0.945 63 R CB -0.236 30.071 30.300 0.011 0.000 0.845 63 R HN 0.182 nan 8.270 nan 0.000 0.430 64 R N 0.314 120.839 120.500 0.042 0.000 2.136 64 R HA -0.227 4.113 4.340 0.000 0.000 0.242 64 R C 2.404 178.740 176.300 0.060 0.000 1.131 64 R CA 2.420 58.552 56.100 0.053 0.000 0.937 64 R CB -0.206 30.117 30.300 0.038 0.000 0.863 64 R HN 0.281 nan 8.270 nan 0.000 0.435 65 R N -0.097 120.431 120.500 0.047 0.000 2.122 65 R HA -0.218 4.122 4.340 0.000 0.000 0.236 65 R C 2.398 178.752 176.300 0.091 0.000 1.129 65 R CA 1.970 58.101 56.100 0.052 0.000 0.925 65 R CB -0.827 29.490 30.300 0.029 0.000 0.850 65 R HN 0.147 nan 8.270 nan 0.000 0.431 66 L N 0.987 122.264 121.223 0.090 0.000 1.978 66 L HA -0.234 4.106 4.340 0.000 0.000 0.218 66 L C 2.515 179.506 176.870 0.202 0.000 1.075 66 L CA 1.723 56.656 54.840 0.154 0.000 0.767 66 L CB -0.940 41.182 42.059 0.105 0.000 0.890 66 L HN 0.211 nan 8.230 nan 0.000 0.434 67 L N -1.118 120.202 121.223 0.163 0.000 1.991 67 L HA -0.347 3.993 4.340 0.000 0.000 0.221 67 L C 2.807 179.695 176.870 0.030 0.000 1.079 67 L CA 1.857 56.820 54.840 0.206 0.000 0.778 67 L CB -0.573 41.654 42.059 0.281 0.000 0.893 67 L HN 0.316 nan 8.230 nan 0.000 0.437 68 R N -0.937 119.570 120.500 0.012 0.000 2.096 68 R HA -0.274 4.066 4.340 0.000 0.000 0.240 68 R C 2.472 178.724 176.300 -0.080 0.000 1.139 68 R CA 2.194 58.246 56.100 -0.080 0.000 0.952 68 R CB -0.590 29.704 30.300 -0.011 0.000 0.854 68 R HN 0.333 nan 8.270 nan 0.000 0.436 69 Y N 1.246 121.507 120.300 -0.065 0.000 2.014 69 Y HA -0.315 4.235 4.550 -0.000 0.000 0.270 69 Y C 2.005 177.868 175.900 -0.061 0.000 1.145 69 Y CA 2.030 60.102 58.100 -0.048 0.000 1.106 69 Y CB -0.939 37.511 38.460 -0.017 0.000 0.968 69 Y HN 0.181 nan 8.280 nan 0.000 0.484 70 L N 1.321 122.358 121.223 -0.310 0.000 2.081 70 L HA -0.272 4.068 4.340 0.000 0.000 0.212 70 L C 2.538 179.220 176.870 -0.314 0.000 1.080 70 L CA 2.554 57.198 54.840 -0.327 0.000 0.754 70 L CB -1.324 40.767 42.059 0.054 0.000 0.893 70 L HN 0.650 nan 8.230 nan 0.000 0.433 71 Q N -0.582 118.963 119.800 -0.426 0.000 2.170 71 Q HA -0.277 4.063 4.340 0.000 0.000 0.203 71 Q C 2.432 178.208 176.000 -0.373 0.000 0.976 71 Q CA 1.845 57.254 55.803 -0.657 0.000 0.858 71 Q CB -0.162 27.911 28.738 -1.108 0.000 0.907 71 Q HN 0.618 nan 8.270 nan 0.000 0.433 72 R N -0.469 119.831 120.500 -0.333 0.000 2.115 72 R HA -0.093 4.247 4.340 0.000 0.000 0.226 72 R C 1.709 177.868 176.300 -0.235 0.000 1.100 72 R CA 1.263 57.219 56.100 -0.241 0.000 0.980 72 R CB 0.228 30.411 30.300 -0.196 0.000 0.875 72 R HN 0.219 nan 8.270 nan 0.000 0.445 73 E N 0.211 120.207 120.200 -0.340 0.000 2.042 73 E HA -0.039 4.311 4.350 0.000 0.000 0.189 73 E C -0.228 176.280 176.600 -0.153 0.000 0.974 73 E CA 0.966 57.206 56.400 -0.267 0.000 0.806 73 E CB 0.117 29.576 29.700 -0.403 0.000 0.769 73 E HN 0.210 nan 8.360 nan 0.000 0.451 74 D N -0.078 120.240 120.400 -0.137 0.000 2.364 74 D HA 0.118 4.758 4.640 0.000 0.000 0.251 74 D C -1.973 174.326 176.300 -0.002 0.000 1.282 74 D CA -1.503 52.466 54.000 -0.051 0.000 0.927 74 D CB 1.442 42.228 40.800 -0.023 0.000 1.267 74 D HN -0.206 nan 8.370 nan 0.000 0.531 75 P HA -0.210 nan 4.420 nan 0.000 0.218 75 P C 1.216 178.595 177.300 0.130 0.000 1.148 75 P CA 0.844 63.996 63.100 0.088 0.000 0.822 75 P CB 0.633 32.360 31.700 0.045 0.000 0.784 76 E N 1.977 122.215 120.200 0.064 0.000 2.045 76 E HA -0.245 4.105 4.350 0.000 0.000 0.212 76 E C 2.255 178.888 176.600 0.054 0.000 1.039 76 E CA 2.357 58.785 56.400 0.047 0.000 0.860 76 E CB -0.809 28.906 29.700 0.025 0.000 0.776 76 E HN 0.318 nan 8.360 nan 0.000 0.467 77 R N -0.790 119.745 120.500 0.058 0.000 2.235 77 R HA -0.100 4.240 4.340 0.000 0.000 0.213 77 R C 2.398 178.751 176.300 0.089 0.000 1.059 77 R CA 1.169 57.300 56.100 0.052 0.000 0.997 77 R CB -0.794 29.534 30.300 0.046 0.000 0.884 77 R HN 0.316 nan 8.270 nan 0.000 0.462 78 Y N 2.494 122.791 120.300 -0.004 0.000 2.181 78 Y HA -0.088 4.462 4.550 0.000 0.000 0.288 78 Y C 1.985 177.891 175.900 0.011 0.000 1.146 78 Y CA 1.355 59.457 58.100 0.003 0.000 1.164 78 Y CB -0.009 38.443 38.460 -0.013 0.000 0.982 78 Y HN -0.078 nan 8.280 nan 0.000 0.515 79 R N 0.003 120.476 120.500 -0.045 0.000 2.075 79 R HA -0.095 4.245 4.340 0.000 0.000 0.232 79 R C 2.569 178.801 176.300 -0.114 0.000 1.126 79 R CA 1.137 57.159 56.100 -0.129 0.000 0.963 79 R CB -0.692 29.596 30.300 -0.019 0.000 0.858 79 R HN 0.424 nan 8.270 nan 0.000 0.435 80 A N 1.597 124.384 122.820 -0.055 0.000 1.858 80 A HA -0.174 4.146 4.320 0.000 0.000 0.216 80 A C 2.097 179.652 177.584 -0.049 0.000 1.190 80 A CA 1.156 53.162 52.037 -0.051 0.000 0.617 80 A CB -0.578 18.399 19.000 -0.037 0.000 0.827 80 A HN 0.226 nan 8.150 nan 0.000 0.443 81 L N -0.117 121.091 121.223 -0.025 0.000 1.943 81 L HA -0.152 4.188 4.340 0.000 0.000 0.215 81 L C 2.219 179.085 176.870 -0.006 0.000 1.074 81 L CA 2.146 57.013 54.840 0.045 0.000 0.759 81 L CB -0.584 41.522 42.059 0.079 0.000 0.888 81 L HN 0.439 nan 8.230 nan 0.000 0.433 82 I N -0.175 120.297 120.570 -0.163 0.000 2.194 82 I HA -0.334 3.836 4.170 0.000 0.000 0.246 82 I C 2.393 178.446 176.117 -0.107 0.000 1.093 82 I CA 1.995 63.179 61.300 -0.193 0.000 1.355 82 I CB -0.648 37.091 38.000 -0.435 0.000 1.046 82 I HN 0.630 nan 8.210 nan 0.000 0.413 83 E N 0.728 120.864 120.200 -0.106 0.000 2.023 83 E HA -0.274 4.076 4.350 0.000 0.000 0.196 83 E C 2.252 178.839 176.600 -0.022 0.000 1.003 83 E CA 1.651 58.014 56.400 -0.062 0.000 0.809 83 E CB -0.026 29.638 29.700 -0.061 0.000 0.755 83 E HN 0.479 nan 8.360 nan 0.000 0.449 84 K N 0.071 120.469 120.400 -0.003 0.000 2.063 84 K HA -0.127 4.193 4.320 0.000 0.000 0.208 84 K C 2.123 178.788 176.600 0.109 0.000 1.048 84 K CA 1.121 57.431 56.287 0.039 0.000 0.928 84 K CB -0.124 32.383 32.500 0.013 0.000 0.713 84 K HN 0.246 nan 8.250 nan 0.000 0.442 85 L N 0.347 121.643 121.223 0.122 0.000 2.599 85 L HA 0.086 4.426 4.340 0.000 0.000 0.230 85 L C 0.523 177.408 176.870 0.025 0.000 1.141 85 L CA -0.068 54.824 54.840 0.086 0.000 0.877 85 L CB -0.400 41.690 42.059 0.052 0.000 1.009 85 L HN 0.328 nan 8.230 nan 0.000 0.447 86 G N 2.007 110.812 108.800 0.008 0.000 2.274 86 G HA2 -0.257 3.703 3.960 0.000 0.000 0.251 86 G HA3 -0.257 3.703 3.960 0.000 0.000 0.251 86 G C -0.248 174.643 174.900 -0.013 0.000 0.836 86 G CA 0.294 45.390 45.100 -0.007 0.000 1.246 86 G HN 0.340 nan 8.290 nan 0.000 0.355 87 I N 0.253 120.806 120.570 -0.029 0.000 3.516 87 I HA 0.688 4.858 4.170 0.000 0.000 0.302 87 I C 0.384 176.488 176.117 -0.022 0.000 1.143 87 I CA -1.670 59.617 61.300 -0.022 0.000 1.003 87 I CB 1.317 39.304 38.000 -0.023 0.000 1.347 87 I HN 0.263 nan 8.210 nan 0.000 0.486 88 R N 1.534 122.034 120.500 -0.001 0.000 1.933 88 R HA -0.096 4.244 4.340 0.000 0.000 0.367 88 R C -0.560 175.746 176.300 0.010 0.000 1.206 88 R CA 0.616 56.725 56.100 0.015 0.000 1.060 88 R CB -1.860 28.451 30.300 0.018 0.000 3.102 88 R HN 1.068 nan 8.270 nan 0.000 0.490 89 G N 0.000 108.809 108.800 0.015 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 45.107 45.100 0.012 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925