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 1hnx_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 0.000 177.288 177.300 -0.021 0.000 1.155 2 P CA 0.000 63.081 63.100 -0.031 0.000 0.800 2 P CB 0.000 31.683 31.700 -0.028 0.000 0.726 3 I N 0.929 121.487 120.570 -0.021 0.000 2.301 3 I HA 0.339 4.509 4.170 0.000 0.000 0.292 3 I C 1.126 177.237 176.117 -0.010 0.000 1.046 3 I CA -0.152 61.140 61.300 -0.013 0.000 1.282 3 I CB 0.682 38.673 38.000 -0.015 0.000 1.409 3 I HN 0.463 nan 8.210 nan 0.000 0.484 4 T N 2.498 117.048 114.554 -0.006 0.000 2.903 4 T HA 0.122 4.472 4.350 0.000 0.000 0.314 4 T C 1.215 175.913 174.700 -0.003 0.000 1.078 4 T CA -0.348 61.749 62.100 -0.004 0.000 1.114 4 T CB 0.684 69.551 68.868 -0.001 0.000 0.987 4 T HN 0.618 nan 8.240 nan 0.000 0.548 5 K N 1.337 121.735 120.400 -0.003 0.000 2.089 5 K HA -0.185 4.135 4.320 0.000 0.000 0.210 5 K C 2.361 178.962 176.600 0.001 0.000 1.048 5 K CA 1.965 58.250 56.287 -0.002 0.000 0.926 5 K CB -0.138 32.361 32.500 -0.002 0.000 0.714 5 K HN 0.744 nan 8.250 nan 0.000 0.448 6 E N 1.571 121.773 120.200 0.003 0.000 2.005 6 E HA -0.233 4.117 4.350 0.000 0.000 0.198 6 E C 1.864 178.469 176.600 0.009 0.000 1.010 6 E CA 1.155 57.559 56.400 0.006 0.000 0.825 6 E CB -0.647 29.056 29.700 0.005 0.000 0.769 6 E HN 0.302 nan 8.360 nan 0.000 0.456 7 E N 1.168 121.372 120.200 0.008 0.000 2.172 7 E HA -0.275 4.075 4.350 0.000 0.000 0.213 7 E C 2.007 178.616 176.600 0.015 0.000 1.051 7 E CA 1.703 58.110 56.400 0.011 0.000 0.860 7 E CB -0.289 29.414 29.700 0.006 0.000 0.755 7 E HN 0.293 nan 8.360 nan 0.000 0.462 8 K N 0.482 120.887 120.400 0.008 0.000 1.968 8 K HA -0.164 4.156 4.320 0.000 0.000 0.215 8 K C 2.354 178.963 176.600 0.015 0.000 1.040 8 K CA 1.500 57.791 56.287 0.006 0.000 0.959 8 K CB -0.125 32.374 32.500 -0.003 0.000 0.740 8 K HN 0.055 nan 8.250 nan 0.000 0.443 9 Q N 0.629 120.436 119.800 0.011 0.000 2.156 9 Q HA -0.309 4.031 4.340 0.000 0.000 0.211 9 Q C 1.990 178.006 176.000 0.026 0.000 0.995 9 Q CA 2.135 57.947 55.803 0.015 0.000 0.877 9 Q CB -0.293 28.451 28.738 0.010 0.000 0.920 9 Q HN 0.168 nan 8.270 nan 0.000 0.416 10 K N 1.003 121.419 120.400 0.026 0.000 2.015 10 K HA -0.190 4.130 4.320 0.000 0.000 0.216 10 K C 1.769 178.406 176.600 0.060 0.000 1.052 10 K CA 2.054 58.359 56.287 0.031 0.000 0.937 10 K CB -0.815 31.701 32.500 0.027 0.000 0.719 10 K HN 0.101 nan 8.250 nan 0.000 0.446 11 V N 1.106 121.071 119.914 0.086 0.000 2.490 11 V HA -0.197 3.923 4.120 0.000 0.000 0.250 11 V C 2.373 178.600 176.094 0.221 0.000 1.061 11 V CA 1.852 64.259 62.300 0.178 0.000 1.064 11 V CB -0.419 31.480 31.823 0.128 0.000 0.670 11 V HN 0.311 nan 8.190 nan 0.000 0.461 12 I N -0.320 120.313 120.570 0.105 0.000 2.072 12 I HA -0.316 3.854 4.170 0.000 0.000 0.235 12 I C 2.706 178.871 176.117 0.081 0.000 1.058 12 I CA 1.795 63.142 61.300 0.078 0.000 1.320 12 I CB -0.586 37.428 38.000 0.024 0.000 1.047 12 I HN 0.278 nan 8.210 nan 0.000 0.397 13 Q N 0.276 120.100 119.800 0.041 0.000 2.173 13 Q HA -0.316 4.024 4.340 0.000 0.000 0.208 13 Q C 2.033 178.039 176.000 0.009 0.000 0.989 13 Q CA 2.019 57.831 55.803 0.015 0.000 0.872 13 Q CB -0.298 28.444 28.738 0.007 0.000 0.909 13 Q HN 0.356 nan 8.270 nan 0.000 0.420 14 E N -0.007 120.210 120.200 0.028 0.000 2.219 14 E HA -0.180 4.170 4.350 0.000 0.000 0.198 14 E C 0.789 177.235 176.600 -0.257 0.000 0.998 14 E CA 1.401 57.751 56.400 -0.084 0.000 0.818 14 E CB 0.006 29.685 29.700 -0.035 0.000 0.741 14 E HN 0.401 nan 8.360 nan 0.000 0.477 15 F N -0.663 119.260 119.950 -0.045 0.000 2.699 15 F HA 0.485 5.012 4.527 -0.000 0.000 0.295 15 F C 0.962 176.714 175.800 -0.080 0.000 1.052 15 F CA 0.173 58.142 58.000 -0.052 0.000 1.239 15 F CB -0.535 38.437 39.000 -0.048 0.000 1.018 15 F HN -0.032 nan 8.300 nan 0.000 0.627 16 A N 1.596 124.459 122.820 0.072 0.000 2.616 16 A HA -0.138 4.182 4.320 0.000 0.000 0.242 16 A C 1.488 178.984 177.584 -0.147 0.000 0.987 16 A CA 0.103 52.081 52.037 -0.099 0.000 0.800 16 A CB 0.159 19.079 19.000 -0.133 0.000 0.883 16 A HN 0.313 nan 8.150 nan 0.000 0.496 17 R N 0.773 121.099 120.500 -0.290 0.000 2.285 17 R HA 0.050 4.390 4.340 0.000 0.000 0.213 17 R C -0.256 176.028 176.300 -0.028 0.000 1.068 17 R CA 1.224 57.228 56.100 -0.160 0.000 1.004 17 R CB -0.915 29.319 30.300 -0.109 0.000 0.873 17 R HN 0.932 nan 8.270 nan 0.000 0.467 18 F N -3.987 115.983 119.950 0.033 0.000 2.829 18 F HA 0.349 4.876 4.527 -0.000 0.000 0.319 18 F C -3.120 172.693 175.800 0.022 0.000 1.153 18 F CA -3.327 54.686 58.000 0.023 0.000 0.912 18 F CB 0.092 39.105 39.000 0.021 0.000 1.292 18 F HN -0.313 nan 8.300 nan 0.000 0.447 19 P HA 0.285 nan 4.420 nan 0.000 0.255 19 P C 0.761 178.219 177.300 0.263 0.000 1.161 19 P CA 2.396 65.617 63.100 0.201 0.000 0.768 19 P CB 0.138 31.934 31.700 0.159 0.000 0.746 20 G N 2.805 111.670 108.800 0.108 0.000 2.176 20 G HA2 -0.225 3.735 3.960 0.000 0.000 0.232 20 G HA3 -0.225 3.735 3.960 0.000 0.000 0.232 20 G C 0.189 175.096 174.900 0.011 0.000 0.986 20 G CA -0.097 45.065 45.100 0.103 0.000 0.643 20 G HN 0.633 nan 8.290 nan 0.000 0.522 21 D N 1.896 122.144 120.400 -0.252 0.000 2.385 21 D HA 0.360 5.000 4.640 0.000 0.000 0.260 21 D C 1.906 178.088 176.300 -0.198 0.000 1.326 21 D CA 0.890 54.607 54.000 -0.472 0.000 1.023 21 D CB 0.291 40.518 40.800 -0.955 0.000 1.083 21 D HN 0.404 nan 8.370 nan 0.000 0.517 22 T N 0.054 114.553 114.554 -0.092 0.000 3.067 22 T HA 0.171 4.521 4.350 0.000 0.000 0.257 22 T C 1.210 175.879 174.700 -0.052 0.000 1.105 22 T CA 0.306 62.375 62.100 -0.051 0.000 1.104 22 T CB 0.341 69.198 68.868 -0.017 0.000 0.925 22 T HN 0.307 nan 8.240 nan 0.000 0.498 23 G N 0.549 109.314 108.800 -0.058 0.000 5.252 23 G HA2 0.447 4.407 3.960 0.000 0.000 0.214 23 G HA3 0.447 4.407 3.960 0.000 0.000 0.214 23 G C -0.224 174.653 174.900 -0.038 0.000 0.817 23 G CA -0.470 44.603 45.100 -0.045 0.000 0.715 23 G HN 0.347 nan 8.290 nan 0.000 0.480 24 S N -0.446 115.220 115.700 -0.056 0.000 2.626 24 S HA 0.254 4.724 4.470 0.000 0.000 0.257 24 S C 1.860 176.462 174.600 0.002 0.000 1.288 24 S CA 0.118 58.308 58.200 -0.017 0.000 0.980 24 S CB 0.947 64.122 63.200 -0.041 0.000 0.975 24 S HN 0.257 nan 8.310 nan 0.000 0.577 25 T N 1.591 116.177 114.554 0.052 0.000 2.867 25 T HA -0.087 4.263 4.350 0.000 0.000 0.268 25 T C 1.582 176.294 174.700 0.021 0.000 1.057 25 T CA 1.366 63.506 62.100 0.066 0.000 1.136 25 T CB -0.259 68.711 68.868 0.169 0.000 0.874 25 T HN 0.493 nan 8.240 nan 0.000 0.466 26 E N 0.701 120.915 120.200 0.022 0.000 2.015 26 E HA -0.067 4.283 4.350 0.000 0.000 0.191 26 E C 2.411 178.937 176.600 -0.124 0.000 0.991 26 E CA 0.800 57.199 56.400 -0.003 0.000 0.802 26 E CB -0.607 29.156 29.700 0.106 0.000 0.759 26 E HN 0.223 nan 8.360 nan 0.000 0.447 27 V N 1.110 120.982 119.914 -0.071 0.000 2.250 27 V HA -0.382 3.738 4.120 0.000 0.000 0.250 27 V C 2.307 178.295 176.094 -0.176 0.000 1.060 27 V CA 2.285 64.517 62.300 -0.114 0.000 1.030 27 V CB -0.815 30.971 31.823 -0.062 0.000 0.643 27 V HN 0.294 nan 8.190 nan 0.000 0.445 28 Q N -0.523 119.209 119.800 -0.114 0.000 2.061 28 Q HA -0.191 4.149 4.340 0.000 0.000 0.204 28 Q C 2.398 178.317 176.000 -0.136 0.000 0.984 28 Q CA 2.072 57.812 55.803 -0.103 0.000 0.846 28 Q CB -0.421 28.279 28.738 -0.062 0.000 0.902 28 Q HN 0.561 nan 8.270 nan 0.000 0.421 29 V N 0.894 120.722 119.914 -0.143 0.000 2.407 29 V HA -0.310 3.810 4.120 0.000 0.000 0.248 29 V C 2.181 178.112 176.094 -0.271 0.000 1.055 29 V CA 1.696 63.902 62.300 -0.156 0.000 1.049 29 V CB -0.992 30.760 31.823 -0.117 0.000 0.662 29 V HN 0.418 nan 8.190 nan 0.000 0.455 30 A N 0.166 122.703 122.820 -0.472 0.000 1.829 30 A HA -0.206 4.114 4.320 0.000 0.000 0.216 30 A C 2.083 179.453 177.584 -0.356 0.000 1.207 30 A CA 2.162 53.760 52.037 -0.732 0.000 0.622 30 A CB -0.833 17.392 19.000 -1.291 0.000 0.846 30 A HN 0.400 nan 8.150 nan 0.000 0.447 31 L N -0.266 120.808 121.223 -0.248 0.000 2.021 31 L HA -0.235 4.105 4.340 0.000 0.000 0.215 31 L C 2.577 179.384 176.870 -0.105 0.000 1.074 31 L CA 1.595 56.354 54.840 -0.134 0.000 0.760 31 L CB -0.776 41.226 42.059 -0.095 0.000 0.889 31 L HN 0.400 nan 8.230 nan 0.000 0.433 32 L N -1.208 119.951 121.223 -0.108 0.000 2.042 32 L HA -0.266 4.074 4.340 0.000 0.000 0.210 32 L C 2.480 179.308 176.870 -0.071 0.000 1.076 32 L CA 1.868 56.661 54.840 -0.077 0.000 0.749 32 L CB -0.850 41.167 42.059 -0.070 0.000 0.893 32 L HN 0.355 nan 8.230 nan 0.000 0.432 33 T N 0.207 114.704 114.554 -0.094 0.000 2.759 33 T HA -0.232 4.118 4.350 0.000 0.000 0.269 33 T C 1.873 176.542 174.700 -0.052 0.000 1.042 33 T CA 1.138 63.194 62.100 -0.073 0.000 1.140 33 T CB -0.220 68.590 68.868 -0.097 0.000 0.864 33 T HN 0.249 nan 8.240 nan 0.000 0.455 34 L N 0.860 122.046 121.223 -0.062 0.000 1.976 34 L HA -0.165 4.175 4.340 0.000 0.000 0.209 34 L C 2.833 179.688 176.870 -0.025 0.000 1.071 34 L CA 1.627 56.446 54.840 -0.035 0.000 0.746 34 L CB -0.233 41.804 42.059 -0.036 0.000 0.890 34 L HN 0.194 nan 8.230 nan 0.000 0.432 35 R N -0.117 120.364 120.500 -0.033 0.000 2.091 35 R HA -0.201 4.139 4.340 0.000 0.000 0.238 35 R C 2.179 178.470 176.300 -0.016 0.000 1.136 35 R CA 1.788 57.872 56.100 -0.027 0.000 0.959 35 R CB -0.640 29.640 30.300 -0.033 0.000 0.856 35 R HN 0.418 nan 8.270 nan 0.000 0.437 36 I N 1.598 122.158 120.570 -0.017 0.000 2.069 36 I HA -0.357 3.813 4.170 0.000 0.000 0.237 36 I C 1.927 178.050 176.117 0.010 0.000 1.053 36 I CA 1.782 63.080 61.300 -0.004 0.000 1.311 36 I CB -0.625 37.368 38.000 -0.010 0.000 1.030 36 I HN 0.302 nan 8.210 nan 0.000 0.398 37 N N 0.125 118.829 118.700 0.006 0.000 2.091 37 N HA -0.231 4.509 4.740 0.000 0.000 0.193 37 N C 1.960 177.484 175.510 0.024 0.000 1.021 37 N CA 1.036 54.096 53.050 0.016 0.000 0.862 37 N CB -0.107 38.386 38.487 0.010 0.000 1.018 37 N HN 0.264 nan 8.380 nan 0.000 0.429 38 R N 1.376 121.886 120.500 0.015 0.000 2.088 38 R HA -0.115 4.225 4.340 0.000 0.000 0.232 38 R C 2.400 178.725 176.300 0.042 0.000 1.136 38 R CA 0.902 57.013 56.100 0.018 0.000 0.926 38 R CB -1.438 28.861 30.300 -0.003 0.000 0.837 38 R HN 0.343 nan 8.270 nan 0.000 0.429 39 L N 1.058 122.302 121.223 0.035 0.000 1.997 39 L HA -0.248 4.092 4.340 0.000 0.000 0.216 39 L C 2.207 179.155 176.870 0.129 0.000 1.074 39 L CA 1.909 56.795 54.840 0.076 0.000 0.763 39 L CB -0.363 41.725 42.059 0.048 0.000 0.890 39 L HN 0.141 nan 8.230 nan 0.000 0.434 40 S N -0.377 115.374 115.700 0.086 0.000 2.374 40 S HA -0.269 4.201 4.470 0.000 0.000 0.227 40 S C 1.704 176.349 174.600 0.074 0.000 1.037 40 S CA 1.684 59.933 58.200 0.082 0.000 1.024 40 S CB -0.341 62.892 63.200 0.056 0.000 0.861 40 S HN 0.482 nan 8.310 nan 0.000 0.456 41 E N 1.141 121.383 120.200 0.071 0.000 2.017 41 E HA -0.196 4.154 4.350 0.000 0.000 0.193 41 E C 1.854 178.499 176.600 0.075 0.000 0.997 41 E CA 1.759 58.196 56.400 0.062 0.000 0.804 41 E CB -0.566 29.166 29.700 0.054 0.000 0.757 41 E HN 0.686 nan 8.360 nan 0.000 0.448 42 H N 0.017 119.079 119.070 -0.013 0.000 2.362 42 H HA -0.128 4.428 4.556 -0.000 0.000 0.294 42 H C 1.762 177.081 175.328 -0.016 0.000 1.113 42 H CA 2.163 58.174 56.048 -0.062 0.000 1.253 42 H CB -0.334 29.366 29.762 -0.103 0.000 1.363 42 H HN 0.222 nan 8.280 nan 0.000 0.494 43 L N 0.018 121.192 121.223 -0.083 0.000 2.395 43 L HA -0.055 4.285 4.340 0.000 0.000 0.218 43 L C 2.303 179.147 176.870 -0.043 0.000 1.130 43 L CA 0.728 55.505 54.840 -0.104 0.000 0.826 43 L CB -0.286 41.802 42.059 0.049 0.000 0.941 43 L HN 0.305 nan 8.230 nan 0.000 0.451 44 K N -0.106 120.287 120.400 -0.010 0.000 2.147 44 K HA -0.047 4.273 4.320 0.000 0.000 0.205 44 K C 0.709 177.312 176.600 0.006 0.000 1.049 44 K CA 0.780 57.070 56.287 0.006 0.000 0.936 44 K CB 0.043 32.554 32.500 0.018 0.000 0.722 44 K HN 0.137 nan 8.250 nan 0.000 0.446 45 V N 0.161 120.088 119.914 0.022 0.000 3.193 45 V HA 0.103 4.223 4.120 0.000 0.000 0.320 45 V C -0.136 176.029 176.094 0.118 0.000 1.112 45 V CA -0.742 61.613 62.300 0.092 0.000 1.026 45 V CB 1.188 33.163 31.823 0.253 0.000 1.128 45 V HN 0.407 nan 8.190 nan 0.000 0.452 46 H N -0.534 118.438 119.070 -0.164 0.000 2.713 46 H HA -0.169 4.387 4.556 -0.000 0.000 0.311 46 H C 1.140 176.381 175.328 -0.146 0.000 1.175 46 H CA 0.827 56.767 56.048 -0.180 0.000 1.143 46 H CB -1.704 27.863 29.762 -0.325 0.000 1.434 46 H HN 0.671 nan 8.280 nan 0.000 0.418 47 K N 0.342 120.736 120.400 -0.010 0.000 2.442 47 K HA -0.110 4.210 4.320 0.000 0.000 0.199 47 K C 1.429 178.063 176.600 0.056 0.000 1.044 47 K CA 1.157 57.452 56.287 0.013 0.000 0.941 47 K CB 0.055 32.556 32.500 0.002 0.000 0.759 47 K HN 0.466 nan 8.250 nan 0.000 0.472 48 K N 0.645 121.029 120.400 -0.026 0.000 2.404 48 K HA -0.036 4.284 4.320 0.000 0.000 0.194 48 K C 0.284 176.724 176.600 -0.268 0.000 1.023 48 K CA 0.170 56.337 56.287 -0.201 0.000 1.094 48 K CB 0.275 32.660 32.500 -0.191 0.000 0.841 48 K HN -0.005 nan 8.250 nan 0.000 0.523 49 D N 1.095 121.493 120.400 -0.003 0.000 2.801 49 D HA -0.037 4.603 4.640 0.000 0.000 0.232 49 D C 0.845 177.292 176.300 0.245 0.000 1.128 49 D CA 0.101 54.164 54.000 0.105 0.000 1.003 49 D CB -0.023 40.899 40.800 0.204 0.000 1.110 49 D HN 0.106 nan 8.370 nan 0.000 0.477 50 H N 0.447 119.619 119.070 0.170 0.000 2.352 50 H HA -0.139 4.417 4.556 0.000 0.000 0.299 50 H C 1.311 176.785 175.328 0.245 0.000 1.097 50 H CA 1.316 57.475 56.048 0.186 0.000 1.311 50 H CB -0.398 29.460 29.762 0.160 0.000 1.377 50 H HN 0.509 nan 8.280 nan 0.000 0.504 51 H N -0.177 119.024 119.070 0.218 0.000 2.422 51 H HA -0.053 4.503 4.556 0.000 0.000 0.298 51 H C 2.239 177.647 175.328 0.134 0.000 1.098 51 H CA 1.552 57.688 56.048 0.146 0.000 1.315 51 H CB 0.018 29.837 29.762 0.096 0.000 1.382 51 H HN 0.170 nan 8.280 nan 0.000 0.523 52 S N -1.193 114.676 115.700 0.281 0.000 2.470 52 S HA -0.106 4.364 4.470 0.000 0.000 0.225 52 S C 1.888 176.610 174.600 0.202 0.000 1.006 52 S CA 0.204 58.526 58.200 0.203 0.000 0.934 52 S CB -0.085 63.250 63.200 0.225 0.000 0.778 52 S HN 0.629 nan 8.310 nan 0.000 0.517 53 H N 1.821 120.970 119.070 0.133 0.000 2.319 53 H HA -0.095 4.461 4.556 -0.000 0.000 0.299 53 H C 2.496 177.850 175.328 0.043 0.000 1.092 53 H CA 1.725 57.825 56.048 0.086 0.000 1.302 53 H CB -0.010 29.797 29.762 0.075 0.000 1.373 53 H HN 0.264 nan 8.280 nan 0.000 0.497 54 R N 0.209 120.690 120.500 -0.032 0.000 2.094 54 R HA -0.142 4.198 4.340 0.000 0.000 0.239 54 R C 2.668 178.903 176.300 -0.108 0.000 1.137 54 R CA 1.807 57.836 56.100 -0.117 0.000 0.943 54 R CB -0.836 29.430 30.300 -0.057 0.000 0.850 54 R HN 0.423 nan 8.270 nan 0.000 0.433 55 G N 1.493 110.270 108.800 -0.040 0.000 2.574 55 G HA2 -0.371 3.589 3.960 0.000 0.000 0.220 55 G HA3 -0.371 3.589 3.960 0.000 0.000 0.220 55 G C 1.309 176.174 174.900 -0.058 0.000 1.173 55 G CA 1.215 46.295 45.100 -0.033 0.000 0.772 55 G HN 0.375 nan 8.290 nan 0.000 0.585 56 L N 0.013 121.198 121.223 -0.063 0.000 1.956 56 L HA -0.073 4.267 4.340 0.000 0.000 0.216 56 L C 2.661 179.456 176.870 -0.125 0.000 1.073 56 L CA 1.885 56.681 54.840 -0.072 0.000 0.762 56 L CB -0.792 41.241 42.059 -0.043 0.000 0.889 56 L HN 0.171 nan 8.230 nan 0.000 0.433 57 L N -0.918 120.157 121.223 -0.247 0.000 2.123 57 L HA -0.329 4.011 4.340 0.000 0.000 0.217 57 L C 2.446 179.245 176.870 -0.118 0.000 1.081 57 L CA 2.472 57.176 54.840 -0.226 0.000 0.772 57 L CB -0.586 41.292 42.059 -0.301 0.000 0.890 57 L HN 0.416 nan 8.230 nan 0.000 0.437 58 M N -2.859 116.683 119.600 -0.097 0.000 2.248 58 M HA -0.144 4.336 4.480 0.000 0.000 0.265 58 M C 2.217 178.487 176.300 -0.049 0.000 1.079 58 M CA 1.272 56.534 55.300 -0.063 0.000 1.150 58 M CB -0.274 32.293 32.600 -0.054 0.000 1.366 58 M HN 0.182 nan 8.290 nan 0.000 0.433 59 M N -0.180 119.390 119.600 -0.049 0.000 2.117 59 M HA -0.173 4.307 4.480 0.000 0.000 0.262 59 M C 2.213 178.492 176.300 -0.035 0.000 1.065 59 M CA 1.295 56.572 55.300 -0.039 0.000 1.114 59 M CB -0.660 31.918 32.600 -0.036 0.000 1.361 59 M HN 0.108 nan 8.290 nan 0.000 0.408 60 V N 0.567 120.458 119.914 -0.038 0.000 2.287 60 V HA -0.214 3.906 4.120 0.000 0.000 0.248 60 V C 2.623 178.704 176.094 -0.021 0.000 1.053 60 V CA 2.248 64.532 62.300 -0.027 0.000 1.027 60 V CB -1.735 30.070 31.823 -0.030 0.000 0.646 60 V HN 0.634 nan 8.190 nan 0.000 0.447 61 G N -0.855 107.928 108.800 -0.029 0.000 2.545 61 G HA2 -0.412 3.548 3.960 0.000 0.000 0.217 61 G HA3 -0.412 3.548 3.960 0.000 0.000 0.217 61 G C 1.484 176.375 174.900 -0.014 0.000 1.218 61 G CA 1.274 46.361 45.100 -0.021 0.000 0.787 61 G HN 0.478 nan 8.290 nan 0.000 0.571 62 Q N 0.236 120.024 119.800 -0.020 0.000 2.173 62 Q HA -0.125 4.215 4.340 0.000 0.000 0.208 62 Q C 2.460 178.454 176.000 -0.010 0.000 0.989 62 Q CA 2.073 57.865 55.803 -0.018 0.000 0.872 62 Q CB -0.327 28.395 28.738 -0.026 0.000 0.909 62 Q HN 0.605 nan 8.270 nan 0.000 0.420 63 R N -0.272 120.221 120.500 -0.012 0.000 2.055 63 R HA -0.108 4.232 4.340 0.000 0.000 0.228 63 R C 2.330 178.642 176.300 0.020 0.000 1.143 63 R CA 1.572 57.668 56.100 -0.006 0.000 0.945 63 R CB -0.259 30.029 30.300 -0.019 0.000 0.841 63 R HN 0.389 nan 8.270 nan 0.000 0.429 64 R N -0.076 120.436 120.500 0.021 0.000 2.200 64 R HA -0.156 4.184 4.340 0.000 0.000 0.234 64 R C 2.165 178.495 176.300 0.050 0.000 1.127 64 R CA 1.650 57.775 56.100 0.041 0.000 0.989 64 R CB -0.451 29.867 30.300 0.030 0.000 0.869 64 R HN 0.185 nan 8.270 nan 0.000 0.459 65 R N 0.843 121.365 120.500 0.036 0.000 2.119 65 R HA 0.119 4.459 4.340 0.000 0.000 0.222 65 R C 2.166 178.508 176.300 0.071 0.000 1.088 65 R CA 0.562 56.686 56.100 0.041 0.000 0.984 65 R CB -0.005 30.306 30.300 0.018 0.000 0.884 65 R HN 0.249 nan 8.270 nan 0.000 0.447 66 L N 0.299 121.562 121.223 0.067 0.000 2.044 66 L HA -0.138 4.202 4.340 0.000 0.000 0.205 66 L C 2.164 179.137 176.870 0.172 0.000 1.075 66 L CA 1.087 55.989 54.840 0.104 0.000 0.747 66 L CB -0.323 41.770 42.059 0.057 0.000 0.903 66 L HN 0.250 nan 8.230 nan 0.000 0.435 67 L N -0.427 120.883 121.223 0.145 0.000 2.042 67 L HA -0.273 4.067 4.340 0.000 0.000 0.210 67 L C 2.795 179.767 176.870 0.170 0.000 1.076 67 L CA 1.333 56.303 54.840 0.217 0.000 0.749 67 L CB -0.611 41.594 42.059 0.245 0.000 0.893 67 L HN 0.287 nan 8.230 nan 0.000 0.432 68 R N -0.357 120.207 120.500 0.106 0.000 2.094 68 R HA -0.290 4.050 4.340 0.000 0.000 0.239 68 R C 2.540 178.847 176.300 0.011 0.000 1.137 68 R CA 2.301 58.415 56.100 0.023 0.000 0.943 68 R CB -0.713 29.610 30.300 0.039 0.000 0.850 68 R HN 0.323 nan 8.270 nan 0.000 0.433 69 Y N 1.133 121.428 120.300 -0.009 0.000 2.151 69 Y HA -0.285 4.265 4.550 0.000 0.000 0.284 69 Y C 2.050 177.948 175.900 -0.004 0.000 1.166 69 Y CA 1.811 59.907 58.100 -0.008 0.000 1.163 69 Y CB -0.414 38.049 38.460 0.004 0.000 0.974 69 Y HN 0.168 nan 8.280 nan 0.000 0.511 70 L N 0.784 121.935 121.223 -0.120 0.000 1.961 70 L HA -0.235 4.105 4.340 0.000 0.000 0.210 70 L C 2.407 179.168 176.870 -0.182 0.000 1.072 70 L CA 2.371 57.128 54.840 -0.139 0.000 0.749 70 L CB -1.556 40.590 42.059 0.145 0.000 0.889 70 L HN 0.429 nan 8.230 nan 0.000 0.432 71 Q N 0.454 120.134 119.800 -0.200 0.000 2.082 71 Q HA -0.322 4.018 4.340 0.000 0.000 0.211 71 Q C 2.367 178.163 176.000 -0.340 0.000 1.002 71 Q CA 2.832 58.305 55.803 -0.550 0.000 0.868 71 Q CB -0.389 27.664 28.738 -1.141 0.000 0.931 71 Q HN 0.572 nan 8.270 nan 0.000 0.414 72 R N -0.223 120.101 120.500 -0.294 0.000 2.091 72 R HA -0.168 4.172 4.340 0.000 0.000 0.238 72 R C 2.041 178.200 176.300 -0.234 0.000 1.136 72 R CA 1.724 57.687 56.100 -0.229 0.000 0.959 72 R CB -0.061 30.130 30.300 -0.182 0.000 0.856 72 R HN 0.178 nan 8.270 nan 0.000 0.437 73 E N 0.565 120.556 120.200 -0.350 0.000 2.001 73 E HA -0.111 4.239 4.350 0.000 0.000 0.193 73 E C -0.015 176.486 176.600 -0.165 0.000 0.994 73 E CA 1.201 57.417 56.400 -0.306 0.000 0.815 73 E CB -0.273 29.120 29.700 -0.512 0.000 0.770 73 E HN 0.322 nan 8.360 nan 0.000 0.453 74 D N 0.331 120.651 120.400 -0.134 0.000 2.408 74 D HA 0.115 4.755 4.640 0.000 0.000 0.261 74 D C -1.948 174.345 176.300 -0.011 0.000 1.190 74 D CA -2.220 51.750 54.000 -0.050 0.000 0.910 74 D CB 1.282 42.074 40.800 -0.013 0.000 1.097 74 D HN -0.180 nan 8.370 nan 0.000 0.522 75 P HA -0.220 nan 4.420 nan 0.000 0.218 75 P C 1.051 178.416 177.300 0.108 0.000 1.146 75 P CA 0.937 64.045 63.100 0.014 0.000 0.813 75 P CB 0.724 32.409 31.700 -0.025 0.000 0.778 76 E N 0.722 120.963 120.200 0.068 0.000 2.007 76 E HA -0.148 4.202 4.350 0.000 0.000 0.194 76 E C 2.398 179.052 176.600 0.089 0.000 0.999 76 E CA 1.280 57.723 56.400 0.071 0.000 0.811 76 E CB -0.726 28.999 29.700 0.043 0.000 0.762 76 E HN 0.033 nan 8.360 nan 0.000 0.450 77 R N -0.840 119.709 120.500 0.083 0.000 2.119 77 R HA -0.241 4.099 4.340 0.000 0.000 0.246 77 R C 2.361 178.724 176.300 0.104 0.000 1.146 77 R CA 1.697 57.847 56.100 0.084 0.000 0.962 77 R CB -0.787 29.562 30.300 0.082 0.000 0.863 77 R HN 0.307 nan 8.270 nan 0.000 0.442 78 Y N 1.607 121.910 120.300 0.006 0.000 1.956 78 Y HA -0.385 4.165 4.550 -0.000 0.000 0.258 78 Y C 2.405 178.315 175.900 0.017 0.000 1.152 78 Y CA 2.111 60.214 58.100 0.006 0.000 1.093 78 Y CB -0.516 37.937 38.460 -0.011 0.000 0.945 78 Y HN -0.092 nan 8.280 nan 0.000 0.488 79 R N 0.214 120.730 120.500 0.026 0.000 2.162 79 R HA -0.313 4.027 4.340 0.000 0.000 0.245 79 R C 2.540 178.783 176.300 -0.094 0.000 1.129 79 R CA 2.088 58.147 56.100 -0.069 0.000 0.940 79 R CB -1.219 29.113 30.300 0.052 0.000 0.875 79 R HN 0.561 nan 8.270 nan 0.000 0.437 80 A N 0.982 123.787 122.820 -0.025 0.000 1.903 80 A HA -0.239 4.081 4.320 0.000 0.000 0.219 80 A C 2.205 179.781 177.584 -0.013 0.000 1.191 80 A CA 1.744 53.775 52.037 -0.011 0.000 0.638 80 A CB -0.786 18.224 19.000 0.017 0.000 0.823 80 A HN 0.364 nan 8.150 nan 0.000 0.451 81 L N -0.592 120.616 121.223 -0.025 0.000 1.976 81 L HA -0.174 4.166 4.340 0.000 0.000 0.209 81 L C 2.534 179.378 176.870 -0.044 0.000 1.071 81 L CA 1.671 56.517 54.840 0.011 0.000 0.746 81 L CB -0.313 41.735 42.059 -0.018 0.000 0.890 81 L HN 0.476 nan 8.230 nan 0.000 0.432 82 I N -0.406 120.045 120.570 -0.198 0.000 2.045 82 I HA -0.343 3.827 4.170 0.000 0.000 0.233 82 I C 2.610 178.672 176.117 -0.091 0.000 1.048 82 I CA 1.672 62.855 61.300 -0.194 0.000 1.313 82 I CB -0.780 37.008 38.000 -0.353 0.000 1.043 82 I HN 0.427 nan 8.210 nan 0.000 0.393 83 E N 1.854 122.000 120.200 -0.090 0.000 2.136 83 E HA -0.359 3.991 4.350 0.000 0.000 0.208 83 E C 2.028 178.620 176.600 -0.014 0.000 1.035 83 E CA 2.332 58.706 56.400 -0.042 0.000 0.838 83 E CB -0.200 29.479 29.700 -0.034 0.000 0.748 83 E HN 0.423 nan 8.360 nan 0.000 0.459 84 K N 0.143 120.544 120.400 0.003 0.000 1.963 84 K HA -0.126 4.194 4.320 0.000 0.000 0.216 84 K C 2.667 179.313 176.600 0.077 0.000 1.045 84 K CA 1.523 57.832 56.287 0.036 0.000 0.954 84 K CB -0.375 32.166 32.500 0.068 0.000 0.732 84 K HN 0.162 nan 8.250 nan 0.000 0.442 85 L N -0.470 120.829 121.223 0.127 0.000 2.021 85 L HA -0.180 4.160 4.340 0.000 0.000 0.215 85 L C 1.246 178.142 176.870 0.044 0.000 1.074 85 L CA 1.649 56.556 54.840 0.112 0.000 0.760 85 L CB -0.509 41.571 42.059 0.036 0.000 0.889 85 L HN 0.876 nan 8.230 nan 0.000 0.433 86 G N -0.333 108.473 108.800 0.010 0.000 2.173 86 G HA2 -0.189 3.771 3.960 0.000 0.000 0.174 86 G HA3 -0.189 3.771 3.960 0.000 0.000 0.174 86 G C -0.065 174.828 174.900 -0.011 0.000 1.025 86 G CA -0.308 44.792 45.100 -0.000 0.000 0.706 86 G HN 0.216 nan 8.290 nan 0.000 0.499 87 I N 0.017 120.568 120.570 -0.030 0.000 2.834 87 I HA 0.721 4.891 4.170 0.000 0.000 0.305 87 I C 1.138 177.239 176.117 -0.026 0.000 1.008 87 I CA -0.811 60.470 61.300 -0.031 0.000 1.273 87 I CB 1.058 39.027 38.000 -0.051 0.000 1.432 87 I HN 0.312 nan 8.210 nan 0.000 0.557 88 R N 1.636 122.132 120.500 -0.007 0.000 4.250 88 R HA -0.022 4.318 4.340 0.000 0.000 0.250 88 R C -0.241 176.064 176.300 0.009 0.000 0.242 88 R CA 0.587 56.692 56.100 0.008 0.000 0.880 88 R CB -1.538 28.766 30.300 0.006 0.000 1.203 88 R HN 1.298 nan 8.270 nan 0.000 0.449 89 G N 0.000 108.809 108.800 0.014 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 45.108 45.100 0.013 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925