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 2j02_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 -0.046 0.000 0.800 2 P CB 0.000 31.672 31.700 -0.047 0.000 0.726 3 I N 0.902 121.455 120.570 -0.028 0.000 2.410 3 I HA 0.447 4.617 4.170 -0.000 0.000 0.286 3 I C 0.092 176.200 176.117 -0.015 0.000 1.009 3 I CA -0.476 60.812 61.300 -0.020 0.000 1.111 3 I CB 0.627 38.614 38.000 -0.021 0.000 1.262 3 I HN 0.400 nan 8.210 nan 0.000 0.443 4 T N 2.868 117.416 114.554 -0.010 0.000 2.934 4 T HA 0.122 4.472 4.350 -0.000 0.000 0.306 4 T C 1.087 175.784 174.700 -0.006 0.000 1.042 4 T CA -0.154 61.942 62.100 -0.007 0.000 1.145 4 T CB 0.881 69.747 68.868 -0.004 0.000 0.982 4 T HN 0.747 nan 8.240 nan 0.000 0.544 5 K N 2.317 122.713 120.400 -0.006 0.000 2.074 5 K HA -0.214 4.105 4.320 -0.000 0.000 0.209 5 K C 2.289 178.889 176.600 0.000 0.000 1.048 5 K CA 2.141 58.426 56.287 -0.004 0.000 0.926 5 K CB -0.193 32.305 32.500 -0.004 0.000 0.713 5 K HN 0.769 nan 8.250 nan 0.000 0.444 6 E N 0.842 121.043 120.200 0.001 0.000 2.070 6 E HA -0.249 4.101 4.350 -0.000 0.000 0.197 6 E C 2.177 178.781 176.600 0.008 0.000 1.004 6 E CA 1.353 57.756 56.400 0.004 0.000 0.805 6 E CB -0.032 29.670 29.700 0.003 0.000 0.744 6 E HN 0.388 nan 8.360 nan 0.000 0.451 7 E N 1.103 121.307 120.200 0.007 0.000 2.072 7 E HA -0.179 4.171 4.350 -0.000 0.000 0.190 7 E C 2.082 178.692 176.600 0.015 0.000 0.982 7 E CA 0.733 57.140 56.400 0.012 0.000 0.803 7 E CB 0.112 29.817 29.700 0.008 0.000 0.755 7 E HN 0.025 nan 8.360 nan 0.000 0.453 8 K N 0.150 120.553 120.400 0.006 0.000 2.074 8 K HA -0.248 4.072 4.320 -0.000 0.000 0.209 8 K C 2.260 178.869 176.600 0.015 0.000 1.048 8 K CA 1.642 57.931 56.287 0.003 0.000 0.926 8 K CB 0.070 32.566 32.500 -0.007 0.000 0.713 8 K HN 0.072 nan 8.250 nan 0.000 0.444 9 Q N 1.066 120.876 119.800 0.015 0.000 1.975 9 Q HA -0.227 4.113 4.340 -0.000 0.000 0.205 9 Q C 2.021 178.044 176.000 0.040 0.000 0.990 9 Q CA 1.813 57.629 55.803 0.022 0.000 0.845 9 Q CB -0.580 28.167 28.738 0.015 0.000 0.913 9 Q HN 0.223 nan 8.270 nan 0.000 0.420 10 K N 0.875 121.297 120.400 0.037 0.000 2.117 10 K HA -0.213 4.107 4.320 -0.000 0.000 0.215 10 K C 1.888 178.543 176.600 0.092 0.000 1.053 10 K CA 2.156 58.471 56.287 0.047 0.000 0.935 10 K CB -0.881 31.643 32.500 0.040 0.000 0.719 10 K HN 0.086 nan 8.250 nan 0.000 0.460 11 V N 0.933 120.920 119.914 0.123 0.000 2.214 11 V HA -0.283 3.837 4.120 -0.000 0.000 0.244 11 V C 2.434 178.713 176.094 0.308 0.000 1.045 11 V CA 2.346 64.793 62.300 0.245 0.000 0.993 11 V CB -0.536 31.347 31.823 0.100 0.000 0.633 11 V HN 0.387 nan 8.190 nan 0.000 0.449 12 I N -0.186 120.470 120.570 0.144 0.000 2.093 12 I HA -0.459 3.711 4.170 -0.000 0.000 0.239 12 I C 2.791 178.976 176.117 0.114 0.000 1.026 12 I CA 2.283 63.648 61.300 0.108 0.000 1.295 12 I CB -0.642 37.378 38.000 0.034 0.000 1.007 12 I HN 0.430 nan 8.210 nan 0.000 0.401 13 Q N -0.225 119.614 119.800 0.066 0.000 2.248 13 Q HA -0.292 4.048 4.340 -0.000 0.000 0.208 13 Q C 2.023 178.024 176.000 0.001 0.000 0.984 13 Q CA 1.781 57.599 55.803 0.025 0.000 0.875 13 Q CB -0.186 28.560 28.738 0.014 0.000 0.910 13 Q HN 0.423 nan 8.270 nan 0.000 0.433 14 E N -0.172 120.040 120.200 0.018 0.000 2.285 14 E HA -0.100 4.249 4.350 -0.000 0.000 0.194 14 E C 0.628 176.976 176.600 -0.421 0.000 0.997 14 E CA 0.933 57.215 56.400 -0.196 0.000 0.845 14 E CB 0.150 29.692 29.700 -0.262 0.000 0.782 14 E HN 0.318 nan 8.360 nan 0.000 0.491 15 F N -0.219 119.703 119.950 -0.047 0.000 2.706 15 F HA 0.488 5.015 4.527 -0.000 0.000 0.308 15 F C 0.778 176.523 175.800 -0.093 0.000 1.095 15 F CA -0.034 57.934 58.000 -0.054 0.000 1.244 15 F CB -0.213 38.760 39.000 -0.045 0.000 1.063 15 F HN -0.070 nan 8.300 nan 0.000 0.582 16 A N 1.509 124.343 122.820 0.023 0.000 2.561 16 A HA 0.035 4.355 4.320 -0.000 0.000 0.251 16 A C 1.524 178.996 177.584 -0.187 0.000 1.062 16 A CA -0.166 51.784 52.037 -0.145 0.000 0.761 16 A CB 0.184 19.088 19.000 -0.160 0.000 0.986 16 A HN 0.229 nan 8.150 nan 0.000 0.510 17 R N 1.041 121.363 120.500 -0.296 0.000 2.341 17 R HA -0.009 4.331 4.340 -0.000 0.000 0.213 17 R C -0.439 175.857 176.300 -0.008 0.000 1.082 17 R CA 0.876 56.895 56.100 -0.134 0.000 1.017 17 R CB -0.996 29.272 30.300 -0.053 0.000 0.860 17 R HN 0.851 nan 8.270 nan 0.000 0.473 18 F N -3.782 116.187 119.950 0.030 0.000 2.769 18 F HA 0.431 4.958 4.527 -0.000 0.000 0.313 18 F C -3.104 172.708 175.800 0.020 0.000 1.146 18 F CA -3.598 54.415 58.000 0.021 0.000 0.934 18 F CB 0.191 39.203 39.000 0.020 0.000 1.283 18 F HN -0.319 nan 8.300 nan 0.000 0.443 19 P HA 0.328 nan 4.420 nan 0.000 0.264 19 P C 0.665 178.136 177.300 0.285 0.000 1.179 19 P CA 2.397 65.617 63.100 0.200 0.000 0.763 19 P CB 0.418 32.209 31.700 0.151 0.000 0.806 20 G N 2.992 111.876 108.800 0.140 0.000 2.650 20 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.264 20 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.264 20 G C -0.292 174.631 174.900 0.039 0.000 1.263 20 G CA 0.318 45.500 45.100 0.137 0.000 0.960 20 G HN 0.746 nan 8.290 nan 0.000 0.548 21 D N 0.155 120.599 120.400 0.073 0.000 3.278 21 D HA -0.081 4.559 4.640 -0.000 0.000 0.233 21 D C 1.430 177.666 176.300 -0.106 0.000 1.149 21 D CA 2.282 56.149 54.000 -0.222 0.000 0.957 21 D CB -1.136 39.147 40.800 -0.861 0.000 0.913 21 D HN 1.530 nan 8.370 nan 0.000 0.409 22 T N -0.144 114.399 114.554 -0.018 0.000 3.088 22 T HA 0.411 4.761 4.350 -0.000 0.000 0.259 22 T C 1.086 175.769 174.700 -0.028 0.000 1.122 22 T CA 0.753 62.844 62.100 -0.015 0.000 1.095 22 T CB 0.723 69.596 68.868 0.009 0.000 0.930 22 T HN 0.469 nan 8.240 nan 0.000 0.508 23 G N 0.244 109.022 108.800 -0.036 0.000 3.166 23 G HA2 0.631 4.591 3.960 -0.000 0.000 0.267 23 G HA3 0.631 4.591 3.960 -0.000 0.000 0.267 23 G C -0.724 174.142 174.900 -0.056 0.000 1.256 23 G CA -0.253 44.824 45.100 -0.039 0.000 0.859 23 G HN 1.257 nan 8.290 nan 0.000 0.590 24 S N -3.466 112.207 115.700 -0.045 0.000 3.904 24 S HA -0.071 4.399 4.470 -0.000 0.000 0.673 24 S C 0.848 175.421 174.600 -0.044 0.000 0.761 24 S CA 0.830 59.006 58.200 -0.039 0.000 1.026 24 S CB -1.086 62.085 63.200 -0.048 0.000 0.598 24 S HN 1.307 nan 8.310 nan 0.000 0.510 25 T N 2.067 116.608 114.554 -0.021 0.000 2.588 25 T HA -0.073 4.276 4.350 -0.000 0.000 0.261 25 T C 1.720 176.422 174.700 0.003 0.000 1.069 25 T CA 1.759 63.856 62.100 -0.005 0.000 1.172 25 T CB -0.909 68.001 68.868 0.070 0.000 0.863 25 T HN 0.733 nan 8.240 nan 0.000 0.408 26 E N 0.942 121.166 120.200 0.039 0.000 2.149 26 E HA -0.179 4.171 4.350 -0.000 0.000 0.215 26 E C 2.389 178.970 176.600 -0.031 0.000 1.055 26 E CA 1.290 57.724 56.400 0.057 0.000 0.870 26 E CB -1.215 28.548 29.700 0.105 0.000 0.764 26 E HN 0.379 nan 8.360 nan 0.000 0.463 27 V N 1.445 121.333 119.914 -0.044 0.000 2.221 27 V HA -0.276 3.843 4.120 -0.000 0.000 0.242 27 V C 2.575 178.580 176.094 -0.148 0.000 1.041 27 V CA 2.085 64.321 62.300 -0.107 0.000 0.995 27 V CB -0.925 30.858 31.823 -0.068 0.000 0.635 27 V HN 0.220 nan 8.190 nan 0.000 0.448 28 Q N -0.328 119.413 119.800 -0.098 0.000 2.207 28 Q HA -0.271 4.069 4.340 -0.000 0.000 0.215 28 Q C 2.209 178.144 176.000 -0.109 0.000 1.006 28 Q CA 2.470 58.217 55.803 -0.092 0.000 0.903 28 Q CB -0.577 28.116 28.738 -0.074 0.000 0.947 28 Q HN 0.596 nan 8.270 nan 0.000 0.414 29 V N 0.448 120.295 119.914 -0.112 0.000 2.229 29 V HA -0.275 3.845 4.120 -0.000 0.000 0.243 29 V C 2.286 178.255 176.094 -0.208 0.000 1.042 29 V CA 1.745 63.976 62.300 -0.114 0.000 1.000 29 V CB -1.246 30.539 31.823 -0.063 0.000 0.637 29 V HN 0.474 nan 8.190 nan 0.000 0.446 30 A N -0.208 122.382 122.820 -0.384 0.000 1.915 30 A HA -0.284 4.036 4.320 -0.000 0.000 0.220 30 A C 2.175 179.509 177.584 -0.416 0.000 1.198 30 A CA 2.486 54.107 52.037 -0.693 0.000 0.647 30 A CB -0.781 17.247 19.000 -1.621 0.000 0.825 30 A HN 0.413 nan 8.150 nan 0.000 0.456 31 L N -0.615 120.429 121.223 -0.298 0.000 1.976 31 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 31 L C 2.618 179.412 176.870 -0.126 0.000 1.071 31 L CA 1.753 56.488 54.840 -0.175 0.000 0.746 31 L CB -0.705 41.278 42.059 -0.126 0.000 0.890 31 L HN 0.436 nan 8.230 nan 0.000 0.432 32 L N -1.389 119.767 121.223 -0.111 0.000 1.997 32 L HA -0.346 3.994 4.340 -0.000 0.000 0.216 32 L C 2.396 179.222 176.870 -0.073 0.000 1.074 32 L CA 1.995 56.788 54.840 -0.078 0.000 0.763 32 L CB -1.147 40.874 42.059 -0.064 0.000 0.890 32 L HN 0.360 nan 8.230 nan 0.000 0.434 33 T N 0.305 114.806 114.554 -0.089 0.000 2.544 33 T HA -0.306 4.044 4.350 -0.000 0.000 0.264 33 T C 1.794 176.458 174.700 -0.060 0.000 1.096 33 T CA 1.966 64.023 62.100 -0.071 0.000 1.181 33 T CB -0.571 68.244 68.868 -0.088 0.000 0.864 33 T HN 0.151 nan 8.240 nan 0.000 0.415 34 L N 1.237 122.415 121.223 -0.075 0.000 2.040 34 L HA -0.267 4.073 4.340 -0.000 0.000 0.228 34 L C 2.590 179.436 176.870 -0.039 0.000 1.092 34 L CA 1.982 56.792 54.840 -0.050 0.000 0.805 34 L CB -0.488 41.538 42.059 -0.056 0.000 0.905 34 L HN 0.201 nan 8.230 nan 0.000 0.443 35 R N -0.787 119.685 120.500 -0.048 0.000 2.083 35 R HA -0.183 4.157 4.340 -0.000 0.000 0.237 35 R C 2.262 178.541 176.300 -0.034 0.000 1.137 35 R CA 2.014 58.090 56.100 -0.041 0.000 0.951 35 R CB -0.604 29.669 30.300 -0.045 0.000 0.851 35 R HN 0.456 nan 8.270 nan 0.000 0.434 36 I N 1.351 121.900 120.570 -0.035 0.000 2.052 36 I HA -0.389 3.781 4.170 -0.000 0.000 0.235 36 I C 1.927 178.033 176.117 -0.019 0.000 1.046 36 I CA 1.841 63.124 61.300 -0.030 0.000 1.308 36 I CB -0.684 37.299 38.000 -0.029 0.000 1.031 36 I HN 0.331 nan 8.210 nan 0.000 0.395 37 N N 0.215 118.906 118.700 -0.014 0.000 2.037 37 N HA -0.239 4.501 4.740 -0.000 0.000 0.196 37 N C 2.034 177.547 175.510 0.006 0.000 1.034 37 N CA 1.025 54.074 53.050 -0.003 0.000 0.861 37 N CB -0.223 38.264 38.487 -0.000 0.000 1.039 37 N HN 0.268 nan 8.380 nan 0.000 0.427 38 R N 1.405 121.905 120.500 0.000 0.000 2.132 38 R HA -0.146 4.194 4.340 -0.000 0.000 0.233 38 R C 2.256 178.570 176.300 0.023 0.000 1.125 38 R CA 1.084 57.187 56.100 0.005 0.000 0.914 38 R CB -1.377 28.914 30.300 -0.015 0.000 0.845 38 R HN 0.323 nan 8.270 nan 0.000 0.431 39 L N 1.051 122.279 121.223 0.007 0.000 2.081 39 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 39 L C 2.319 179.231 176.870 0.070 0.000 1.080 39 L CA 2.126 56.987 54.840 0.034 0.000 0.754 39 L CB -1.035 41.021 42.059 -0.005 0.000 0.893 39 L HN 0.238 nan 8.230 nan 0.000 0.433 40 S N 0.027 115.740 115.700 0.022 0.000 2.398 40 S HA -0.298 4.171 4.470 -0.000 0.000 0.220 40 S C 1.819 176.443 174.600 0.040 0.000 1.038 40 S CA 1.847 60.052 58.200 0.007 0.000 1.080 40 S CB -0.384 62.815 63.200 -0.001 0.000 1.039 40 S HN 0.521 nan 8.310 nan 0.000 0.419 41 E N 0.045 120.273 120.200 0.046 0.000 2.197 41 E HA -0.254 4.096 4.350 -0.000 0.000 0.205 41 E C 1.706 178.366 176.600 0.100 0.000 1.029 41 E CA 1.958 58.394 56.400 0.059 0.000 0.828 41 E CB -0.562 29.172 29.700 0.056 0.000 0.737 41 E HN 0.788 nan 8.360 nan 0.000 0.464 42 H N -0.186 118.896 119.070 0.019 0.000 2.274 42 H HA -0.073 4.483 4.556 -0.000 0.000 0.296 42 H C 1.908 177.301 175.328 0.109 0.000 1.061 42 H CA 2.256 58.323 56.048 0.032 0.000 1.226 42 H CB -0.677 29.056 29.762 -0.047 0.000 1.370 42 H HN 0.187 nan 8.280 nan 0.000 0.507 43 L N 0.336 121.429 121.223 -0.217 0.000 2.263 43 L HA -0.178 4.162 4.340 -0.000 0.000 0.216 43 L C 2.527 179.357 176.870 -0.066 0.000 1.111 43 L CA 1.600 56.319 54.840 -0.203 0.000 0.773 43 L CB -0.527 41.501 42.059 -0.052 0.000 0.906 43 L HN 0.351 nan 8.230 nan 0.000 0.439 44 K N 0.065 120.452 120.400 -0.021 0.000 2.574 44 K HA -0.079 4.241 4.320 -0.000 0.000 0.193 44 K C 1.260 177.851 176.600 -0.015 0.000 1.035 44 K CA 0.612 56.898 56.287 -0.001 0.000 0.982 44 K CB 0.284 32.792 32.500 0.014 0.000 0.795 44 K HN 0.230 nan 8.250 nan 0.000 0.491 45 V N -0.933 118.967 119.914 -0.022 0.000 3.250 45 V HA 0.045 4.165 4.120 -0.000 0.000 0.240 45 V C -0.118 175.835 176.094 -0.236 0.000 1.275 45 V CA 0.139 62.392 62.300 -0.078 0.000 1.206 45 V CB 0.234 32.063 31.823 0.009 0.000 0.976 45 V HN 0.196 nan 8.190 nan 0.000 0.467 46 H N 1.163 120.078 119.070 -0.259 0.000 2.375 46 H HA 0.350 4.906 4.556 -0.000 0.000 0.230 46 H C 1.233 176.444 175.328 -0.196 0.000 1.511 46 H CA -0.702 55.204 56.048 -0.235 0.000 1.215 46 H CB 0.222 29.787 29.762 -0.330 0.000 1.580 46 H HN 0.082 nan 8.280 nan 0.000 0.537 47 K N 0.767 121.130 120.400 -0.062 0.000 2.089 47 K HA -0.172 4.148 4.320 -0.000 0.000 0.210 47 K C 1.417 177.911 176.600 -0.176 0.000 1.048 47 K CA 0.950 57.210 56.287 -0.045 0.000 0.926 47 K CB 0.092 32.580 32.500 -0.020 0.000 0.714 47 K HN 0.270 nan 8.250 nan 0.000 0.448 48 K N 1.356 121.645 120.400 -0.186 0.000 2.360 48 K HA -0.111 4.209 4.320 -0.000 0.000 0.201 48 K C 0.330 176.701 176.600 -0.382 0.000 1.046 48 K CA 0.562 56.667 56.287 -0.302 0.000 0.945 48 K CB -0.460 31.966 32.500 -0.122 0.000 0.750 48 K HN 0.203 nan 8.250 nan 0.000 0.464 49 D N 0.799 121.090 120.400 -0.182 0.000 2.517 49 D HA -0.013 4.626 4.640 -0.000 0.000 0.220 49 D C 0.938 177.252 176.300 0.024 0.000 1.158 49 D CA 0.060 54.044 54.000 -0.028 0.000 0.992 49 D CB 0.102 40.944 40.800 0.071 0.000 1.058 49 D HN 0.050 nan 8.370 nan 0.000 0.516 50 H N 1.858 121.022 119.070 0.158 0.000 2.333 50 H HA -0.074 4.482 4.556 -0.000 0.000 0.302 50 H C 1.263 176.650 175.328 0.098 0.000 1.075 50 H CA 1.195 57.299 56.048 0.093 0.000 1.348 50 H CB -0.252 29.485 29.762 -0.041 0.000 1.393 50 H HN 0.568 nan 8.280 nan 0.000 0.509 51 H N 0.429 119.618 119.070 0.198 0.000 2.325 51 H HA -0.129 4.427 4.556 -0.000 0.000 0.293 51 H C 2.485 177.889 175.328 0.128 0.000 1.106 51 H CA 1.955 58.082 56.048 0.132 0.000 1.247 51 H CB -0.199 29.615 29.762 0.086 0.000 1.359 51 H HN 0.149 nan 8.280 nan 0.000 0.488 52 S N -0.585 115.270 115.700 0.258 0.000 2.399 52 S HA -0.225 4.245 4.470 -0.000 0.000 0.231 52 S C 1.995 176.693 174.600 0.162 0.000 1.022 52 S CA 1.060 59.366 58.200 0.177 0.000 0.983 52 S CB -0.289 63.025 63.200 0.189 0.000 0.803 52 S HN 0.554 nan 8.310 nan 0.000 0.480 53 H N 2.179 121.322 119.070 0.121 0.000 2.289 53 H HA -0.105 4.450 4.556 -0.000 0.000 0.296 53 H C 2.414 177.779 175.328 0.062 0.000 1.091 53 H CA 2.190 58.296 56.048 0.096 0.000 1.274 53 H CB -0.353 29.483 29.762 0.125 0.000 1.364 53 H HN 0.320 nan 8.280 nan 0.000 0.490 54 R N -0.011 120.647 120.500 0.264 0.000 2.136 54 R HA -0.178 4.162 4.340 -0.000 0.000 0.242 54 R C 2.678 179.034 176.300 0.094 0.000 1.131 54 R CA 2.205 58.399 56.100 0.157 0.000 0.937 54 R CB -0.988 29.363 30.300 0.085 0.000 0.863 54 R HN 0.444 nan 8.270 nan 0.000 0.435 55 G N 1.273 110.118 108.800 0.075 0.000 2.505 55 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.220 55 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.220 55 G C 1.304 176.209 174.900 0.008 0.000 1.145 55 G CA 1.052 46.175 45.100 0.037 0.000 0.761 55 G HN 0.349 nan 8.290 nan 0.000 0.571 56 L N 0.825 122.035 121.223 -0.022 0.000 1.944 56 L HA -0.090 4.250 4.340 -0.000 0.000 0.218 56 L C 2.886 179.735 176.870 -0.035 0.000 1.075 56 L CA 1.716 56.514 54.840 -0.069 0.000 0.767 56 L CB -0.838 41.099 42.059 -0.203 0.000 0.890 56 L HN 0.300 nan 8.230 nan 0.000 0.434 57 L N -1.437 119.783 121.223 -0.006 0.000 2.040 57 L HA -0.402 3.938 4.340 -0.000 0.000 0.228 57 L C 2.622 179.502 176.870 0.017 0.000 1.092 57 L CA 2.425 57.283 54.840 0.031 0.000 0.805 57 L CB -0.953 41.153 42.059 0.079 0.000 0.905 57 L HN 0.415 nan 8.230 nan 0.000 0.443 58 M N -0.974 118.636 119.600 0.018 0.000 2.255 58 M HA -0.312 4.168 4.480 -0.000 0.000 0.260 58 M C 2.480 178.779 176.300 -0.002 0.000 1.069 58 M CA 2.110 57.416 55.300 0.009 0.000 1.089 58 M CB -0.529 32.077 32.600 0.009 0.000 1.269 58 M HN 0.243 nan 8.290 nan 0.000 0.434 59 M N -0.203 119.392 119.600 -0.009 0.000 2.103 59 M HA -0.264 4.216 4.480 -0.000 0.000 0.255 59 M C 2.141 178.432 176.300 -0.015 0.000 1.074 59 M CA 1.726 57.016 55.300 -0.018 0.000 1.090 59 M CB -0.893 31.692 32.600 -0.025 0.000 1.325 59 M HN 0.191 nan 8.290 nan 0.000 0.403 60 V N 0.085 119.992 119.914 -0.012 0.000 2.255 60 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 60 V C 2.585 178.680 176.094 0.002 0.000 1.051 60 V CA 2.298 64.595 62.300 -0.006 0.000 1.018 60 V CB -1.852 29.971 31.823 -0.001 0.000 0.641 60 V HN 0.658 nan 8.190 nan 0.000 0.445 61 G N -1.004 107.799 108.800 0.005 0.000 2.433 61 G HA2 -0.361 3.598 3.960 -0.000 0.000 0.216 61 G HA3 -0.361 3.598 3.960 -0.000 0.000 0.216 61 G C 1.497 176.398 174.900 0.001 0.000 1.186 61 G CA 1.106 46.210 45.100 0.006 0.000 0.779 61 G HN 0.490 nan 8.290 nan 0.000 0.543 62 Q N 0.466 120.263 119.800 -0.005 0.000 2.118 62 Q HA -0.199 4.141 4.340 -0.000 0.000 0.211 62 Q C 2.467 178.460 176.000 -0.011 0.000 0.998 62 Q CA 2.342 58.138 55.803 -0.011 0.000 0.872 62 Q CB -0.377 28.350 28.738 -0.018 0.000 0.925 62 Q HN 0.579 nan 8.270 nan 0.000 0.414 63 R N -0.495 120.000 120.500 -0.009 0.000 2.075 63 R HA -0.142 4.198 4.340 -0.000 0.000 0.232 63 R C 2.395 178.703 176.300 0.013 0.000 1.126 63 R CA 1.464 57.562 56.100 -0.003 0.000 0.963 63 R CB -0.260 30.037 30.300 -0.004 0.000 0.858 63 R HN 0.282 nan 8.270 nan 0.000 0.435 64 R N 0.324 120.832 120.500 0.014 0.000 2.113 64 R HA -0.226 4.114 4.340 -0.000 0.000 0.231 64 R C 2.124 178.433 176.300 0.014 0.000 1.129 64 R CA 2.195 58.307 56.100 0.019 0.000 0.915 64 R CB -0.239 30.070 30.300 0.015 0.000 0.837 64 R HN 0.085 nan 8.270 nan 0.000 0.430 65 R N 0.228 120.734 120.500 0.010 0.000 2.222 65 R HA -0.238 4.102 4.340 -0.000 0.000 0.235 65 R C 2.209 178.527 176.300 0.029 0.000 1.112 65 R CA 2.228 58.336 56.100 0.014 0.000 0.897 65 R CB -1.339 28.963 30.300 0.003 0.000 0.882 65 R HN 0.204 nan 8.270 nan 0.000 0.429 66 L N 0.293 121.527 121.223 0.018 0.000 1.965 66 L HA -0.258 4.082 4.340 -0.000 0.000 0.226 66 L C 2.402 179.318 176.870 0.077 0.000 1.083 66 L CA 1.867 56.728 54.840 0.035 0.000 0.790 66 L CB -1.223 40.839 42.059 0.003 0.000 0.898 66 L HN 0.246 nan 8.230 nan 0.000 0.439 67 L N -1.295 119.959 121.223 0.052 0.000 2.064 67 L HA -0.333 4.007 4.340 -0.000 0.000 0.216 67 L C 2.798 179.593 176.870 -0.126 0.000 1.077 67 L CA 1.694 56.547 54.840 0.022 0.000 0.766 67 L CB -0.485 41.629 42.059 0.091 0.000 0.890 67 L HN 0.340 nan 8.230 nan 0.000 0.435 68 R N -0.845 119.612 120.500 -0.072 0.000 2.094 68 R HA -0.273 4.067 4.340 -0.000 0.000 0.239 68 R C 2.461 178.716 176.300 -0.075 0.000 1.137 68 R CA 2.252 58.291 56.100 -0.101 0.000 0.943 68 R CB -0.597 29.683 30.300 -0.033 0.000 0.850 68 R HN 0.352 nan 8.270 nan 0.000 0.433 69 Y N 0.922 121.164 120.300 -0.098 0.000 2.070 69 Y HA -0.307 4.243 4.550 -0.000 0.000 0.280 69 Y C 2.014 177.861 175.900 -0.088 0.000 1.148 69 Y CA 1.938 59.995 58.100 -0.072 0.000 1.125 69 Y CB -0.616 37.820 38.460 -0.041 0.000 0.975 69 Y HN 0.179 nan 8.280 nan 0.000 0.492 70 L N 1.155 122.449 121.223 0.118 0.000 1.951 70 L HA -0.332 4.008 4.340 -0.000 0.000 0.222 70 L C 2.684 179.433 176.870 -0.202 0.000 1.078 70 L CA 2.683 57.530 54.840 0.011 0.000 0.778 70 L CB -1.531 40.599 42.059 0.117 0.000 0.893 70 L HN 0.564 nan 8.230 nan 0.000 0.436 71 Q N -0.758 118.774 119.800 -0.447 0.000 2.182 71 Q HA -0.358 3.982 4.340 -0.000 0.000 0.213 71 Q C 2.395 178.231 176.000 -0.274 0.000 1.000 71 Q CA 2.633 58.089 55.803 -0.578 0.000 0.889 71 Q CB -0.208 28.005 28.738 -0.875 0.000 0.932 71 Q HN 0.545 nan 8.270 nan 0.000 0.415 72 R N -0.068 120.269 120.500 -0.271 0.000 2.064 72 R HA -0.139 4.201 4.340 -0.000 0.000 0.228 72 R C 2.290 178.445 176.300 -0.242 0.000 1.144 72 R CA 1.793 57.756 56.100 -0.229 0.000 0.932 72 R CB -0.134 30.025 30.300 -0.236 0.000 0.833 72 R HN 0.254 nan 8.270 nan 0.000 0.429 73 E N 0.193 120.159 120.200 -0.390 0.000 2.070 73 E HA -0.165 4.185 4.350 -0.000 0.000 0.197 73 E C -0.195 176.311 176.600 -0.157 0.000 1.004 73 E CA 1.379 57.575 56.400 -0.340 0.000 0.805 73 E CB -0.208 29.160 29.700 -0.553 0.000 0.744 73 E HN 0.378 nan 8.360 nan 0.000 0.451 74 D N -1.746 118.589 120.400 -0.109 0.000 2.891 74 D HA 0.091 4.731 4.640 -0.000 0.000 0.224 74 D C -2.158 174.167 176.300 0.041 0.000 1.321 74 D CA -1.344 52.645 54.000 -0.018 0.000 0.929 74 D CB 2.044 42.855 40.800 0.018 0.000 1.551 74 D HN -0.272 nan 8.370 nan 0.000 0.574 75 P HA -0.080 nan 4.420 nan 0.000 0.216 75 P C 1.121 178.521 177.300 0.165 0.000 1.156 75 P CA 0.679 63.870 63.100 0.151 0.000 0.855 75 P CB 0.483 32.242 31.700 0.099 0.000 0.786 76 E N 2.110 122.365 120.200 0.092 0.000 2.081 76 E HA -0.248 4.102 4.350 -0.000 0.000 0.235 76 E C 2.127 178.773 176.600 0.075 0.000 1.043 76 E CA 2.259 58.699 56.400 0.066 0.000 0.924 76 E CB -0.972 28.757 29.700 0.048 0.000 0.821 76 E HN 0.175 nan 8.360 nan 0.000 0.517 77 R N 0.043 120.595 120.500 0.087 0.000 2.377 77 R HA -0.155 4.185 4.340 -0.000 0.000 0.207 77 R C 2.092 178.476 176.300 0.140 0.000 1.075 77 R CA 1.206 57.361 56.100 0.092 0.000 1.035 77 R CB -0.654 29.702 30.300 0.093 0.000 0.857 77 R HN 0.402 nan 8.270 nan 0.000 0.475 78 Y N 2.439 122.758 120.300 0.032 0.000 2.138 78 Y HA 0.020 4.570 4.550 0.001 0.000 0.286 78 Y C 2.128 178.048 175.900 0.033 0.000 1.115 78 Y CA 0.850 58.971 58.100 0.034 0.000 1.105 78 Y CB -0.356 38.116 38.460 0.021 0.000 1.004 78 Y HN -0.143 nan 8.280 nan 0.000 0.494 79 R N 0.789 121.097 120.500 -0.320 0.000 2.134 79 R HA -0.279 4.061 4.340 -0.000 0.000 0.248 79 R C 2.477 178.642 176.300 -0.226 0.000 1.143 79 R CA 1.739 57.604 56.100 -0.392 0.000 0.957 79 R CB -1.080 29.125 30.300 -0.159 0.000 0.867 79 R HN 0.507 nan 8.270 nan 0.000 0.441 80 A N 1.621 124.386 122.820 -0.092 0.000 1.852 80 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 80 A C 2.140 179.713 177.584 -0.019 0.000 1.215 80 A CA 1.762 53.778 52.037 -0.035 0.000 0.641 80 A CB -0.907 18.098 19.000 0.009 0.000 0.838 80 A HN 0.280 nan 8.150 nan 0.000 0.450 81 L N -0.388 120.851 121.223 0.025 0.000 1.956 81 L HA -0.185 4.155 4.340 -0.000 0.000 0.216 81 L C 2.252 179.141 176.870 0.032 0.000 1.073 81 L CA 2.279 57.170 54.840 0.086 0.000 0.762 81 L CB -0.616 41.524 42.059 0.135 0.000 0.889 81 L HN 0.481 nan 8.230 nan 0.000 0.433 82 I N -0.064 120.466 120.570 -0.067 0.000 2.185 82 I HA -0.345 3.825 4.170 -0.000 0.000 0.246 82 I C 2.445 178.514 176.117 -0.080 0.000 1.088 82 I CA 2.150 63.389 61.300 -0.102 0.000 1.347 82 I CB -0.738 37.066 38.000 -0.328 0.000 1.041 82 I HN 0.678 nan 8.210 nan 0.000 0.415 83 E N 0.781 120.917 120.200 -0.105 0.000 2.017 83 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 83 E C 2.219 178.812 176.600 -0.012 0.000 0.997 83 E CA 1.504 57.866 56.400 -0.063 0.000 0.804 83 E CB -0.066 29.591 29.700 -0.072 0.000 0.757 83 E HN 0.487 nan 8.360 nan 0.000 0.448 84 K N 0.194 120.602 120.400 0.014 0.000 2.063 84 K HA -0.143 4.176 4.320 -0.000 0.000 0.208 84 K C 2.236 178.891 176.600 0.092 0.000 1.048 84 K CA 1.284 57.599 56.287 0.047 0.000 0.928 84 K CB -0.163 32.375 32.500 0.063 0.000 0.713 84 K HN 0.248 nan 8.250 nan 0.000 0.442 85 L N 0.092 121.381 121.223 0.110 0.000 2.395 85 L HA 0.039 4.378 4.340 -0.000 0.000 0.218 85 L C 0.683 177.580 176.870 0.045 0.000 1.130 85 L CA 0.239 55.137 54.840 0.096 0.000 0.826 85 L CB -0.349 41.748 42.059 0.065 0.000 0.941 85 L HN 0.420 nan 8.230 nan 0.000 0.451 86 G N 1.452 110.266 108.800 0.024 0.000 2.374 86 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.289 86 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.289 86 G C -0.042 174.862 174.900 0.007 0.000 1.004 86 G CA 0.318 45.422 45.100 0.008 0.000 1.292 86 G HN 0.309 nan 8.290 nan 0.000 0.502 87 I N -0.610 119.962 120.570 0.002 0.000 4.216 87 I HA 0.558 4.728 4.170 -0.000 0.000 0.234 87 I C 1.323 177.449 176.117 0.015 0.000 1.279 87 I CA -1.574 59.734 61.300 0.013 0.000 1.321 87 I CB 0.409 38.425 38.000 0.025 0.000 1.449 87 I HN 0.200 nan 8.210 nan 0.000 0.506 88 R N 1.652 122.173 120.500 0.034 0.000 2.788 88 R HA -0.150 4.190 4.340 -0.000 0.000 0.258 88 R C -0.182 176.134 176.300 0.026 0.000 0.895 88 R CA 0.313 56.439 56.100 0.042 0.000 0.702 88 R CB -1.785 28.554 30.300 0.065 0.000 1.661 88 R HN 0.902 nan 8.270 nan 0.000 0.520 89 G N 0.000 108.814 108.800 0.023 0.000 5.446 89 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 89 G CA 0.000 45.111 45.100 0.018 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925