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 2vqf_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 -0.031 0.000 1.155 2 P CA 0.000 63.074 63.100 -0.043 0.000 0.800 2 P CB 0.000 31.674 31.700 -0.044 0.000 0.726 3 I N 0.764 121.318 120.570 -0.027 0.000 2.622 3 I HA 0.277 4.447 4.170 0.000 0.000 0.283 3 I C -0.541 175.565 176.117 -0.018 0.000 1.202 3 I CA -0.437 60.850 61.300 -0.021 0.000 1.075 3 I CB 1.979 39.965 38.000 -0.024 0.000 1.274 3 I HN 0.387 nan 8.210 nan 0.000 0.450 4 T N 1.314 115.861 114.554 -0.012 0.000 2.849 4 T HA 0.324 4.674 4.350 0.000 0.000 0.284 4 T C 1.123 175.818 174.700 -0.008 0.000 1.004 4 T CA -0.576 61.518 62.100 -0.010 0.000 1.021 4 T CB 1.769 70.634 68.868 -0.006 0.000 1.013 4 T HN 0.385 nan 8.240 nan 0.000 0.527 5 K N 0.969 121.365 120.400 -0.007 0.000 2.034 5 K HA -0.163 4.157 4.320 0.000 0.000 0.214 5 K C 2.463 179.063 176.600 -0.001 0.000 1.051 5 K CA 2.031 58.316 56.287 -0.005 0.000 0.931 5 K CB -0.348 32.150 32.500 -0.003 0.000 0.715 5 K HN 0.811 nan 8.250 nan 0.000 0.446 6 E N 1.371 121.572 120.200 0.001 0.000 2.049 6 E HA -0.264 4.086 4.350 0.000 0.000 0.198 6 E C 1.882 178.487 176.600 0.007 0.000 1.007 6 E CA 1.618 58.021 56.400 0.005 0.000 0.809 6 E CB -0.682 29.021 29.700 0.004 0.000 0.749 6 E HN 0.489 nan 8.360 nan 0.000 0.450 7 E N 1.265 121.468 120.200 0.005 0.000 2.070 7 E HA -0.219 4.131 4.350 0.000 0.000 0.197 7 E C 2.216 178.821 176.600 0.009 0.000 1.004 7 E CA 1.607 58.011 56.400 0.007 0.000 0.805 7 E CB -0.198 29.504 29.700 0.002 0.000 0.744 7 E HN 0.230 nan 8.360 nan 0.000 0.451 8 K N 0.492 120.893 120.400 0.001 0.000 1.991 8 K HA -0.220 4.100 4.320 0.000 0.000 0.212 8 K C 2.425 179.029 176.600 0.007 0.000 1.049 8 K CA 1.419 57.704 56.287 -0.003 0.000 0.932 8 K CB 0.091 32.585 32.500 -0.010 0.000 0.717 8 K HN -0.031 nan 8.250 nan 0.000 0.441 9 Q N 1.059 120.864 119.800 0.009 0.000 2.014 9 Q HA -0.246 4.094 4.340 0.000 0.000 0.207 9 Q C 1.984 178.001 176.000 0.029 0.000 0.993 9 Q CA 2.165 57.977 55.803 0.015 0.000 0.850 9 Q CB -0.523 28.222 28.738 0.011 0.000 0.916 9 Q HN 0.294 nan 8.270 nan 0.000 0.417 10 K N 0.407 120.824 120.400 0.030 0.000 2.144 10 K HA -0.148 4.172 4.320 0.000 0.000 0.209 10 K C 1.809 178.456 176.600 0.077 0.000 1.047 10 K CA 1.849 58.160 56.287 0.041 0.000 0.927 10 K CB -0.658 31.863 32.500 0.034 0.000 0.716 10 K HN 0.069 nan 8.250 nan 0.000 0.454 11 V N 1.065 121.030 119.914 0.085 0.000 2.283 11 V HA -0.146 3.974 4.120 0.000 0.000 0.243 11 V C 2.417 178.623 176.094 0.186 0.000 1.039 11 V CA 1.883 64.272 62.300 0.148 0.000 1.016 11 V CB -0.398 31.453 31.823 0.047 0.000 0.650 11 V HN 0.325 nan 8.190 nan 0.000 0.449 12 I N 0.059 120.678 120.570 0.082 0.000 2.208 12 I HA -0.345 3.825 4.170 0.000 0.000 0.245 12 I C 2.688 178.853 176.117 0.080 0.000 1.097 12 I CA 1.813 63.151 61.300 0.064 0.000 1.363 12 I CB -0.514 37.494 38.000 0.015 0.000 1.051 12 I HN 0.418 nan 8.210 nan 0.000 0.413 13 Q N 0.330 120.165 119.800 0.059 0.000 2.119 13 Q HA -0.244 4.096 4.340 0.000 0.000 0.201 13 Q C 2.034 178.049 176.000 0.024 0.000 0.972 13 Q CA 1.385 57.206 55.803 0.029 0.000 0.847 13 Q CB -0.203 28.546 28.738 0.018 0.000 0.903 13 Q HN 0.339 nan 8.270 nan 0.000 0.433 14 E N 0.137 120.372 120.200 0.058 0.000 2.333 14 E HA -0.145 4.205 4.350 0.000 0.000 0.198 14 E C 0.534 176.991 176.600 -0.238 0.000 1.007 14 E CA 1.084 57.455 56.400 -0.049 0.000 0.845 14 E CB 0.065 29.777 29.700 0.019 0.000 0.766 14 E HN 0.334 nan 8.360 nan 0.000 0.507 15 F N -0.739 119.187 119.950 -0.039 0.000 2.784 15 F HA 0.488 5.015 4.527 0.000 0.000 0.323 15 F C 0.882 176.638 175.800 -0.074 0.000 1.085 15 F CA 0.065 58.038 58.000 -0.045 0.000 1.196 15 F CB -0.136 38.841 39.000 -0.039 0.000 1.053 15 F HN -0.015 nan 8.300 nan 0.000 0.578 16 A N 1.019 123.864 122.820 0.041 0.000 2.587 16 A HA 0.058 4.378 4.320 0.000 0.000 0.233 16 A C 1.512 179.014 177.584 -0.136 0.000 1.049 16 A CA -0.085 51.890 52.037 -0.103 0.000 0.754 16 A CB 0.378 19.291 19.000 -0.144 0.000 0.977 16 A HN 0.232 nan 8.150 nan 0.000 0.509 17 R N 0.301 120.640 120.500 -0.267 0.000 2.193 17 R HA 0.090 4.430 4.340 0.000 0.000 0.213 17 R C -0.434 175.880 176.300 0.024 0.000 1.055 17 R CA 0.946 56.977 56.100 -0.114 0.000 0.995 17 R CB -0.744 29.526 30.300 -0.050 0.000 0.893 17 R HN 0.833 nan 8.270 nan 0.000 0.459 18 F N -2.235 117.731 119.950 0.027 0.000 2.744 18 F HA 0.436 4.963 4.527 0.000 0.000 0.311 18 F C -2.969 172.842 175.800 0.020 0.000 1.144 18 F CA -3.249 54.762 58.000 0.018 0.000 0.938 18 F CB 0.428 39.439 39.000 0.017 0.000 1.292 18 F HN -0.254 nan 8.300 nan 0.000 0.444 19 P HA 0.240 nan 4.420 nan 0.000 0.263 19 P C 0.723 178.165 177.300 0.238 0.000 1.175 19 P CA 1.732 64.928 63.100 0.160 0.000 0.761 19 P CB 0.808 32.590 31.700 0.136 0.000 0.794 20 G N 1.975 110.831 108.800 0.093 0.000 2.213 20 G HA2 -0.225 3.735 3.960 0.000 0.000 0.236 20 G HA3 -0.225 3.735 3.960 0.000 0.000 0.236 20 G C 0.097 174.998 174.900 0.002 0.000 0.991 20 G CA 0.207 45.372 45.100 0.108 0.000 0.629 20 G HN 0.725 nan 8.290 nan 0.000 0.517 21 D N 1.311 121.544 120.400 -0.278 0.000 2.346 21 D HA 0.487 5.127 4.640 0.000 0.000 0.260 21 D C 1.685 177.868 176.300 -0.196 0.000 1.252 21 D CA 1.125 54.844 54.000 -0.469 0.000 0.895 21 D CB 0.726 40.981 40.800 -0.907 0.000 1.097 21 D HN 0.411 nan 8.370 nan 0.000 0.489 22 T N -0.343 114.149 114.554 -0.104 0.000 2.987 22 T HA 0.223 4.573 4.350 0.000 0.000 0.248 22 T C 1.380 176.053 174.700 -0.044 0.000 0.997 22 T CA 0.126 62.193 62.100 -0.055 0.000 1.013 22 T CB 0.261 69.115 68.868 -0.023 0.000 1.077 22 T HN 0.284 nan 8.240 nan 0.000 0.483 23 G N 2.280 111.059 108.800 -0.035 0.000 4.044 23 G HA2 0.425 4.385 3.960 0.000 0.000 0.297 23 G HA3 0.425 4.385 3.960 0.000 0.000 0.297 23 G C 0.199 175.093 174.900 -0.010 0.000 1.101 23 G CA -0.070 45.018 45.100 -0.020 0.000 0.884 23 G HN 0.673 nan 8.290 nan 0.000 0.538 24 S N -1.136 114.550 115.700 -0.024 0.000 2.610 24 S HA 0.292 4.762 4.470 0.000 0.000 0.273 24 S C 1.515 176.133 174.600 0.029 0.000 1.274 24 S CA 0.255 58.460 58.200 0.009 0.000 1.023 24 S CB 1.593 64.778 63.200 -0.024 0.000 0.962 24 S HN -0.012 nan 8.310 nan 0.000 0.523 25 T N 2.542 117.143 114.554 0.077 0.000 2.685 25 T HA -0.165 4.185 4.350 0.000 0.000 0.268 25 T C 1.452 176.192 174.700 0.067 0.000 1.034 25 T CA 2.391 64.548 62.100 0.096 0.000 1.149 25 T CB -0.597 68.389 68.868 0.197 0.000 0.860 25 T HN 0.796 nan 8.240 nan 0.000 0.449 26 E N 0.378 120.624 120.200 0.078 0.000 2.031 26 E HA -0.079 4.271 4.350 0.000 0.000 0.193 26 E C 2.384 178.993 176.600 0.014 0.000 0.994 26 E CA 0.850 57.306 56.400 0.094 0.000 0.800 26 E CB -0.689 29.106 29.700 0.158 0.000 0.752 26 E HN 0.266 nan 8.360 nan 0.000 0.447 27 V N 0.904 120.823 119.914 0.010 0.000 2.233 27 V HA -0.352 3.768 4.120 0.000 0.000 0.247 27 V C 2.330 178.353 176.094 -0.118 0.000 1.050 27 V CA 2.181 64.450 62.300 -0.053 0.000 1.010 27 V CB -0.739 31.065 31.823 -0.031 0.000 0.637 27 V HN 0.283 nan 8.190 nan 0.000 0.444 28 Q N -0.461 119.297 119.800 -0.069 0.000 2.047 28 Q HA -0.250 4.090 4.340 0.000 0.000 0.211 28 Q C 2.310 178.251 176.000 -0.098 0.000 1.005 28 Q CA 2.523 58.285 55.803 -0.069 0.000 0.866 28 Q CB -0.514 28.202 28.738 -0.037 0.000 0.938 28 Q HN 0.542 nan 8.270 nan 0.000 0.414 29 V N 0.657 120.519 119.914 -0.087 0.000 2.469 29 V HA -0.309 3.811 4.120 0.000 0.000 0.251 29 V C 2.136 178.106 176.094 -0.208 0.000 1.064 29 V CA 1.696 63.937 62.300 -0.100 0.000 1.066 29 V CB -0.993 30.805 31.823 -0.042 0.000 0.667 29 V HN 0.438 nan 8.190 nan 0.000 0.461 30 A N -0.188 122.407 122.820 -0.376 0.000 1.855 30 A HA -0.136 4.184 4.320 0.000 0.000 0.215 30 A C 2.092 179.464 177.584 -0.353 0.000 1.191 30 A CA 1.611 53.263 52.037 -0.642 0.000 0.613 30 A CB -0.603 17.602 19.000 -1.325 0.000 0.829 30 A HN 0.374 nan 8.150 nan 0.000 0.442 31 L N -0.109 120.963 121.223 -0.251 0.000 1.990 31 L HA -0.215 4.125 4.340 0.000 0.000 0.213 31 L C 2.606 179.409 176.870 -0.112 0.000 1.072 31 L CA 1.655 56.407 54.840 -0.146 0.000 0.755 31 L CB -1.282 40.715 42.059 -0.104 0.000 0.889 31 L HN 0.399 nan 8.230 nan 0.000 0.432 32 L N -1.258 119.903 121.223 -0.103 0.000 1.990 32 L HA -0.291 4.049 4.340 0.000 0.000 0.213 32 L C 2.341 179.167 176.870 -0.072 0.000 1.072 32 L CA 1.986 56.782 54.840 -0.074 0.000 0.755 32 L CB -1.108 40.914 42.059 -0.061 0.000 0.889 32 L HN 0.309 nan 8.230 nan 0.000 0.432 33 T N 0.192 114.691 114.554 -0.092 0.000 2.822 33 T HA -0.225 4.125 4.350 0.000 0.000 0.270 33 T C 1.846 176.508 174.700 -0.062 0.000 1.064 33 T CA 1.151 63.206 62.100 -0.075 0.000 1.131 33 T CB -0.204 68.606 68.868 -0.096 0.000 0.858 33 T HN 0.250 nan 8.240 nan 0.000 0.483 34 L N 0.554 121.730 121.223 -0.078 0.000 2.007 34 L HA -0.069 4.271 4.340 0.000 0.000 0.205 34 L C 2.834 179.682 176.870 -0.036 0.000 1.073 34 L CA 1.449 56.257 54.840 -0.053 0.000 0.744 34 L CB -0.218 41.804 42.059 -0.062 0.000 0.898 34 L HN 0.171 nan 8.230 nan 0.000 0.435 35 R N 0.037 120.512 120.500 -0.042 0.000 2.080 35 R HA -0.212 4.128 4.340 0.000 0.000 0.236 35 R C 2.200 178.487 176.300 -0.021 0.000 1.137 35 R CA 1.871 57.952 56.100 -0.032 0.000 0.943 35 R CB -0.657 29.621 30.300 -0.036 0.000 0.846 35 R HN 0.380 nan 8.270 nan 0.000 0.431 36 I N 1.440 121.995 120.570 -0.025 0.000 2.113 36 I HA -0.387 3.783 4.170 0.000 0.000 0.242 36 I C 1.909 178.025 176.117 -0.001 0.000 1.064 36 I CA 1.773 63.064 61.300 -0.016 0.000 1.320 36 I CB -0.554 37.433 38.000 -0.022 0.000 1.028 36 I HN 0.341 nan 8.210 nan 0.000 0.406 37 N N 0.160 118.858 118.700 -0.003 0.000 2.058 37 N HA -0.237 4.503 4.740 0.000 0.000 0.191 37 N C 2.014 177.536 175.510 0.020 0.000 1.037 37 N CA 1.054 54.109 53.050 0.009 0.000 0.848 37 N CB -0.186 38.303 38.487 0.004 0.000 1.021 37 N HN 0.236 nan 8.380 nan 0.000 0.422 38 R N 1.008 121.516 120.500 0.012 0.000 2.105 38 R HA -0.060 4.280 4.340 0.000 0.000 0.239 38 R C 2.174 178.500 176.300 0.043 0.000 1.135 38 R CA 0.847 56.959 56.100 0.019 0.000 0.967 38 R CB -0.191 30.108 30.300 -0.001 0.000 0.861 38 R HN 0.224 nan 8.270 nan 0.000 0.442 39 L N 0.068 121.315 121.223 0.040 0.000 2.109 39 L HA -0.036 4.304 4.340 0.000 0.000 0.207 39 L C 1.611 178.546 176.870 0.110 0.000 1.086 39 L CA 1.822 56.709 54.840 0.077 0.000 0.760 39 L CB -0.690 41.395 42.059 0.043 0.000 0.910 39 L HN 0.200 nan 8.230 nan 0.000 0.437 40 S N -0.024 115.718 115.700 0.070 0.000 2.423 40 S HA -0.161 4.309 4.470 0.000 0.000 0.231 40 S C 1.666 176.310 174.600 0.073 0.000 1.014 40 S CA 1.018 59.259 58.200 0.068 0.000 0.965 40 S CB 0.044 63.272 63.200 0.046 0.000 0.785 40 S HN 0.406 nan 8.310 nan 0.000 0.495 41 E N 1.007 121.255 120.200 0.080 0.000 2.072 41 E HA -0.121 4.229 4.350 0.000 0.000 0.190 41 E C 1.784 178.456 176.600 0.119 0.000 0.982 41 E CA 1.134 57.583 56.400 0.081 0.000 0.803 41 E CB -0.314 29.428 29.700 0.070 0.000 0.755 41 E HN 0.638 nan 8.360 nan 0.000 0.453 42 H N 0.169 119.261 119.070 0.037 0.000 2.319 42 H HA -0.026 4.530 4.556 0.000 0.000 0.299 42 H C 1.648 177.035 175.328 0.098 0.000 1.092 42 H CA 1.911 57.980 56.048 0.035 0.000 1.302 42 H CB -0.333 29.407 29.762 -0.037 0.000 1.373 42 H HN 0.171 nan 8.280 nan 0.000 0.497 43 L N 0.048 121.229 121.223 -0.071 0.000 2.549 43 L HA -0.055 4.285 4.340 0.000 0.000 0.229 43 L C 2.251 179.104 176.870 -0.029 0.000 1.158 43 L CA 0.769 55.550 54.840 -0.098 0.000 0.842 43 L CB -0.249 41.836 42.059 0.044 0.000 0.952 43 L HN 0.275 nan 8.230 nan 0.000 0.452 44 K N -0.327 120.076 120.400 0.006 0.000 2.116 44 K HA -0.056 4.264 4.320 0.000 0.000 0.203 44 K C 1.971 178.566 176.600 -0.008 0.000 1.052 44 K CA 0.804 57.097 56.287 0.011 0.000 0.952 44 K CB 0.134 32.650 32.500 0.026 0.000 0.729 44 K HN 0.089 nan 8.250 nan 0.000 0.446 45 V N 0.534 120.455 119.914 0.011 0.000 2.251 45 V HA -0.161 3.959 4.120 0.000 0.000 0.237 45 V C 0.578 176.594 176.094 -0.130 0.000 1.040 45 V CA 1.282 63.564 62.300 -0.030 0.000 1.005 45 V CB -0.582 31.291 31.823 0.083 0.000 0.645 45 V HN 0.265 nan 8.190 nan 0.000 0.458 46 H N 1.137 120.078 119.070 -0.215 0.000 3.195 46 H HA 0.169 4.725 4.556 0.000 0.000 0.241 46 H C 1.208 176.397 175.328 -0.232 0.000 1.823 46 H CA -0.091 55.812 56.048 -0.242 0.000 1.466 46 H CB -0.690 28.859 29.762 -0.356 0.000 1.819 46 H HN 0.370 nan 8.280 nan 0.000 0.575 47 K N 1.029 121.376 120.400 -0.087 0.000 2.152 47 K HA -0.147 4.173 4.320 0.000 0.000 0.206 47 K C 1.266 177.782 176.600 -0.140 0.000 1.048 47 K CA 1.149 57.389 56.287 -0.079 0.000 0.933 47 K CB 0.149 32.617 32.500 -0.054 0.000 0.721 47 K HN 0.389 nan 8.250 nan 0.000 0.447 48 K N 0.883 121.165 120.400 -0.198 0.000 2.459 48 K HA -0.055 4.265 4.320 0.000 0.000 0.193 48 K C 0.426 176.667 176.600 -0.598 0.000 1.030 48 K CA 0.273 56.298 56.287 -0.437 0.000 1.026 48 K CB 0.118 32.476 32.500 -0.236 0.000 0.809 48 K HN 0.022 nan 8.250 nan 0.000 0.504 49 D N 1.347 121.597 120.400 -0.251 0.000 2.662 49 D HA -0.061 4.579 4.640 0.000 0.000 0.228 49 D C 0.850 177.157 176.300 0.012 0.000 1.093 49 D CA 0.216 54.169 54.000 -0.079 0.000 1.075 49 D CB -0.069 40.749 40.800 0.030 0.000 1.122 49 D HN 0.177 nan 8.370 nan 0.000 0.475 50 H N 0.934 120.093 119.070 0.148 0.000 2.352 50 H HA -0.132 4.424 4.556 0.000 0.000 0.299 50 H C 1.320 176.734 175.328 0.144 0.000 1.097 50 H CA 1.280 57.393 56.048 0.109 0.000 1.311 50 H CB -0.297 29.481 29.762 0.026 0.000 1.377 50 H HN 0.539 nan 8.280 nan 0.000 0.504 51 H N 0.472 119.654 119.070 0.188 0.000 2.319 51 H HA -0.106 4.450 4.556 0.000 0.000 0.297 51 H C 2.546 177.947 175.328 0.122 0.000 1.097 51 H CA 1.757 57.884 56.048 0.131 0.000 1.285 51 H CB -0.214 29.599 29.762 0.086 0.000 1.368 51 H HN 0.161 nan 8.280 nan 0.000 0.495 52 S N -0.565 115.287 115.700 0.253 0.000 2.370 52 S HA -0.238 4.232 4.470 0.000 0.000 0.226 52 S C 2.061 176.760 174.600 0.164 0.000 1.033 52 S CA 1.230 59.539 58.200 0.182 0.000 1.011 52 S CB -0.398 62.930 63.200 0.213 0.000 0.852 52 S HN 0.623 nan 8.310 nan 0.000 0.457 53 H N 1.741 120.877 119.070 0.109 0.000 2.460 53 H HA -0.102 4.454 4.556 0.000 0.000 0.297 53 H C 2.354 177.715 175.328 0.054 0.000 1.103 53 H CA 1.795 57.893 56.048 0.083 0.000 1.292 53 H CB -0.096 29.728 29.762 0.104 0.000 1.376 53 H HN 0.331 nan 8.280 nan 0.000 0.531 54 R N 0.121 120.667 120.500 0.077 0.000 2.075 54 R HA -0.071 4.269 4.340 0.000 0.000 0.232 54 R C 2.727 178.994 176.300 -0.056 0.000 1.126 54 R CA 1.373 57.470 56.100 -0.005 0.000 0.963 54 R CB -0.638 29.675 30.300 0.021 0.000 0.858 54 R HN 0.334 nan 8.270 nan 0.000 0.435 55 G N 1.599 110.390 108.800 -0.014 0.000 2.469 55 G HA2 -0.318 3.642 3.960 0.000 0.000 0.219 55 G HA3 -0.318 3.642 3.960 0.000 0.000 0.219 55 G C 1.301 176.165 174.900 -0.060 0.000 1.150 55 G CA 1.005 46.093 45.100 -0.021 0.000 0.763 55 G HN 0.341 nan 8.290 nan 0.000 0.561 56 L N -0.062 121.100 121.223 -0.102 0.000 2.012 56 L HA 0.021 4.361 4.340 0.000 0.000 0.210 56 L C 2.600 179.371 176.870 -0.164 0.000 1.073 56 L CA 1.432 56.189 54.840 -0.137 0.000 0.748 56 L CB -0.611 41.329 42.059 -0.198 0.000 0.891 56 L HN 0.132 nan 8.230 nan 0.000 0.431 57 L N -0.966 120.114 121.223 -0.237 0.000 2.081 57 L HA -0.248 4.092 4.340 0.000 0.000 0.212 57 L C 2.467 179.286 176.870 -0.084 0.000 1.080 57 L CA 2.039 56.781 54.840 -0.163 0.000 0.754 57 L CB -0.728 41.245 42.059 -0.143 0.000 0.893 57 L HN 0.340 nan 8.230 nan 0.000 0.433 58 M N -2.242 117.316 119.600 -0.071 0.000 2.077 58 M HA -0.224 4.256 4.480 0.000 0.000 0.261 58 M C 2.305 178.581 176.300 -0.041 0.000 1.070 58 M CA 1.673 56.946 55.300 -0.045 0.000 1.125 58 M CB -0.421 32.158 32.600 -0.035 0.000 1.339 58 M HN 0.190 nan 8.290 nan 0.000 0.409 59 M N -0.298 119.275 119.600 -0.045 0.000 2.108 59 M HA -0.188 4.292 4.480 0.000 0.000 0.261 59 M C 2.154 178.433 176.300 -0.035 0.000 1.066 59 M CA 1.300 56.577 55.300 -0.039 0.000 1.107 59 M CB -0.703 31.873 32.600 -0.040 0.000 1.356 59 M HN 0.102 nan 8.290 nan 0.000 0.406 60 V N 0.440 120.330 119.914 -0.041 0.000 2.594 60 V HA -0.169 3.951 4.120 0.000 0.000 0.253 60 V C 2.426 178.509 176.094 -0.019 0.000 1.069 60 V CA 1.962 64.245 62.300 -0.029 0.000 1.082 60 V CB -1.369 30.433 31.823 -0.035 0.000 0.680 60 V HN 0.634 nan 8.190 nan 0.000 0.469 61 G N -1.040 107.746 108.800 -0.024 0.000 2.496 61 G HA2 -0.308 3.652 3.960 0.000 0.000 0.214 61 G HA3 -0.308 3.652 3.960 0.000 0.000 0.214 61 G C 1.408 176.301 174.900 -0.012 0.000 1.234 61 G CA 0.909 45.999 45.100 -0.016 0.000 0.807 61 G HN 0.440 nan 8.290 nan 0.000 0.543 62 Q N 0.321 120.111 119.800 -0.018 0.000 2.082 62 Q HA -0.180 4.160 4.340 0.000 0.000 0.211 62 Q C 2.508 178.503 176.000 -0.008 0.000 1.002 62 Q CA 2.303 58.095 55.803 -0.018 0.000 0.868 62 Q CB -0.412 28.311 28.738 -0.025 0.000 0.931 62 Q HN 0.523 nan 8.270 nan 0.000 0.414 63 R N -0.557 119.938 120.500 -0.008 0.000 2.096 63 R HA -0.164 4.176 4.340 0.000 0.000 0.240 63 R C 2.379 178.695 176.300 0.027 0.000 1.139 63 R CA 1.889 57.991 56.100 0.003 0.000 0.952 63 R CB -0.177 30.120 30.300 -0.005 0.000 0.854 63 R HN 0.218 nan 8.270 nan 0.000 0.436 64 R N -0.243 120.271 120.500 0.023 0.000 2.091 64 R HA -0.117 4.223 4.340 0.000 0.000 0.238 64 R C 2.440 178.762 176.300 0.037 0.000 1.136 64 R CA 1.846 57.967 56.100 0.036 0.000 0.959 64 R CB -0.095 30.219 30.300 0.023 0.000 0.856 64 R HN 0.282 nan 8.270 nan 0.000 0.437 65 R N 0.071 120.585 120.500 0.023 0.000 2.090 65 R HA -0.041 4.299 4.340 0.000 0.000 0.228 65 R C 2.318 178.647 176.300 0.049 0.000 1.110 65 R CA 0.921 57.035 56.100 0.023 0.000 0.973 65 R CB -0.185 30.115 30.300 0.000 0.000 0.869 65 R HN 0.232 nan 8.270 nan 0.000 0.440 66 L N 0.578 121.830 121.223 0.049 0.000 2.005 66 L HA -0.164 4.176 4.340 0.000 0.000 0.207 66 L C 2.437 179.399 176.870 0.153 0.000 1.072 66 L CA 1.210 56.104 54.840 0.089 0.000 0.744 66 L CB -0.495 41.598 42.059 0.056 0.000 0.895 66 L HN 0.198 nan 8.230 nan 0.000 0.433 67 L N -0.281 121.021 121.223 0.130 0.000 2.129 67 L HA -0.266 4.074 4.340 0.000 0.000 0.212 67 L C 2.870 179.784 176.870 0.073 0.000 1.087 67 L CA 1.247 56.201 54.840 0.191 0.000 0.757 67 L CB -0.449 41.750 42.059 0.233 0.000 0.896 67 L HN 0.290 nan 8.230 nan 0.000 0.434 68 R N -1.040 119.480 120.500 0.034 0.000 2.092 68 R HA -0.232 4.108 4.340 0.000 0.000 0.231 68 R C 2.411 178.695 176.300 -0.027 0.000 1.119 68 R CA 1.464 57.533 56.100 -0.051 0.000 0.970 68 R CB -0.327 29.969 30.300 -0.006 0.000 0.864 68 R HN 0.293 nan 8.270 nan 0.000 0.440 69 Y N 1.230 121.491 120.300 -0.065 0.000 2.145 69 Y HA -0.212 4.338 4.550 0.000 0.000 0.286 69 Y C 1.916 177.785 175.900 -0.052 0.000 1.145 69 Y CA 1.559 59.631 58.100 -0.047 0.000 1.148 69 Y CB -0.473 37.978 38.460 -0.016 0.000 0.981 69 Y HN 0.015 nan 8.280 nan 0.000 0.507 70 L N 0.010 121.186 121.223 -0.078 0.000 1.971 70 L HA -0.324 4.016 4.340 0.000 0.000 0.215 70 L C 2.654 179.392 176.870 -0.220 0.000 1.072 70 L CA 2.072 56.832 54.840 -0.134 0.000 0.758 70 L CB -0.790 41.347 42.059 0.131 0.000 0.889 70 L HN 0.297 nan 8.230 nan 0.000 0.433 71 Q N 0.451 120.010 119.800 -0.402 0.000 2.142 71 Q HA -0.321 4.019 4.340 0.000 0.000 0.213 71 Q C 2.121 177.945 176.000 -0.294 0.000 1.004 71 Q CA 2.477 57.920 55.803 -0.600 0.000 0.883 71 Q CB -0.332 27.897 28.738 -0.847 0.000 0.939 71 Q HN 0.326 nan 8.270 nan 0.000 0.413 72 R N -1.031 119.318 120.500 -0.251 0.000 2.093 72 R HA -0.076 4.264 4.340 0.000 0.000 0.224 72 R C 1.691 177.873 176.300 -0.196 0.000 1.101 72 R CA 1.309 57.300 56.100 -0.183 0.000 0.979 72 R CB 0.087 30.310 30.300 -0.128 0.000 0.877 72 R HN 0.279 nan 8.270 nan 0.000 0.441 73 E N 0.069 120.085 120.200 -0.306 0.000 2.057 73 E HA -0.042 4.308 4.350 0.000 0.000 0.190 73 E C -0.041 176.463 176.600 -0.160 0.000 0.969 73 E CA 0.721 56.955 56.400 -0.277 0.000 0.812 73 E CB 0.160 29.568 29.700 -0.487 0.000 0.777 73 E HN 0.210 nan 8.360 nan 0.000 0.455 74 D N 0.680 120.997 120.400 -0.139 0.000 2.400 74 D HA 0.109 4.749 4.640 0.000 0.000 0.272 74 D C -1.987 174.318 176.300 0.008 0.000 1.220 74 D CA -2.001 51.970 54.000 -0.049 0.000 0.897 74 D CB 1.244 42.029 40.800 -0.025 0.000 1.134 74 D HN -0.164 nan 8.370 nan 0.000 0.507 75 P HA -0.168 nan 4.420 nan 0.000 0.224 75 P C 0.872 178.250 177.300 0.130 0.000 1.142 75 P CA 0.823 63.965 63.100 0.071 0.000 0.778 75 P CB 0.821 32.538 31.700 0.028 0.000 0.764 76 E N 0.763 121.012 120.200 0.081 0.000 2.057 76 E HA -0.019 4.331 4.350 0.000 0.000 0.191 76 E C 2.281 178.923 176.600 0.069 0.000 0.959 76 E CA 0.775 57.213 56.400 0.064 0.000 0.828 76 E CB -0.627 29.095 29.700 0.036 0.000 0.800 76 E HN -0.034 nan 8.360 nan 0.000 0.460 77 R N -0.527 120.014 120.500 0.069 0.000 2.154 77 R HA -0.221 4.119 4.340 0.000 0.000 0.248 77 R C 2.346 178.703 176.300 0.095 0.000 1.155 77 R CA 1.660 57.802 56.100 0.071 0.000 0.979 77 R CB -0.640 29.703 30.300 0.071 0.000 0.869 77 R HN 0.304 nan 8.270 nan 0.000 0.452 78 Y N 1.419 121.723 120.300 0.006 0.000 2.109 78 Y HA -0.182 4.368 4.550 0.000 0.000 0.285 78 Y C 2.220 178.131 175.900 0.019 0.000 1.131 78 Y CA 1.443 59.550 58.100 0.012 0.000 1.121 78 Y CB -0.229 38.228 38.460 -0.004 0.000 0.987 78 Y HN -0.176 nan 8.280 nan 0.000 0.495 79 R N 0.053 120.469 120.500 -0.140 0.000 2.193 79 R HA -0.121 4.219 4.340 0.000 0.000 0.229 79 R C 2.376 178.586 176.300 -0.149 0.000 1.110 79 R CA 0.812 56.786 56.100 -0.211 0.000 0.988 79 R CB -0.440 29.837 30.300 -0.039 0.000 0.871 79 R HN 0.496 nan 8.270 nan 0.000 0.458 80 A N 1.194 123.969 122.820 -0.076 0.000 1.832 80 A HA -0.143 4.177 4.320 0.000 0.000 0.214 80 A C 2.061 179.621 177.584 -0.039 0.000 1.200 80 A CA 0.873 52.886 52.037 -0.040 0.000 0.610 80 A CB -0.739 18.259 19.000 -0.004 0.000 0.842 80 A HN 0.240 nan 8.150 nan 0.000 0.444 81 L N -0.192 121.020 121.223 -0.019 0.000 1.978 81 L HA -0.280 4.060 4.340 0.000 0.000 0.218 81 L C 2.599 179.465 176.870 -0.008 0.000 1.075 81 L CA 2.124 56.988 54.840 0.039 0.000 0.767 81 L CB -0.517 41.573 42.059 0.053 0.000 0.890 81 L HN 0.495 nan 8.230 nan 0.000 0.434 82 I N -0.705 119.779 120.570 -0.144 0.000 2.069 82 I HA -0.370 3.800 4.170 0.000 0.000 0.237 82 I C 2.641 178.713 176.117 -0.075 0.000 1.053 82 I CA 1.697 62.909 61.300 -0.146 0.000 1.311 82 I CB -0.757 37.069 38.000 -0.290 0.000 1.030 82 I HN 0.417 nan 8.210 nan 0.000 0.398 83 E N 1.670 121.816 120.200 -0.090 0.000 2.136 83 E HA -0.325 4.025 4.350 0.000 0.000 0.202 83 E C 2.071 178.661 176.600 -0.017 0.000 1.019 83 E CA 1.992 58.362 56.400 -0.050 0.000 0.819 83 E CB -0.103 29.566 29.700 -0.052 0.000 0.739 83 E HN 0.426 nan 8.360 nan 0.000 0.458 84 K N 0.004 120.404 120.400 0.001 0.000 1.965 84 K HA -0.129 4.191 4.320 0.000 0.000 0.214 84 K C 2.569 179.218 176.600 0.083 0.000 1.046 84 K CA 1.321 57.627 56.287 0.032 0.000 0.944 84 K CB -0.232 32.297 32.500 0.049 0.000 0.726 84 K HN 0.070 nan 8.250 nan 0.000 0.441 85 L N -0.865 120.439 121.223 0.135 0.000 1.915 85 L HA -0.130 4.210 4.340 0.000 0.000 0.225 85 L C 1.085 177.986 176.870 0.051 0.000 1.084 85 L CA 1.535 56.446 54.840 0.118 0.000 0.788 85 L CB -0.415 41.681 42.059 0.062 0.000 0.892 85 L HN 0.724 nan 8.230 nan 0.000 0.434 86 G N -0.662 108.148 108.800 0.018 0.000 2.491 86 G HA2 0.077 4.037 3.960 0.000 0.000 0.232 86 G HA3 0.077 4.037 3.960 0.000 0.000 0.232 86 G C -0.579 174.320 174.900 -0.003 0.000 1.609 86 G CA -0.677 44.426 45.100 0.005 0.000 0.880 86 G HN 0.128 nan 8.290 nan 0.000 0.515 87 I N -0.618 119.943 120.570 -0.015 0.000 3.449 87 I HA 0.677 4.847 4.170 0.000 0.000 0.294 87 I C 0.776 176.887 176.117 -0.010 0.000 1.163 87 I CA -1.462 59.832 61.300 -0.010 0.000 1.010 87 I CB 0.907 38.901 38.000 -0.009 0.000 1.307 87 I HN 0.059 nan 8.210 nan 0.000 0.518 88 R N 1.960 122.465 120.500 0.009 0.000 3.152 88 R HA -0.130 4.210 4.340 0.000 0.000 0.252 88 R C -0.028 176.282 176.300 0.015 0.000 0.930 88 R CA 0.793 56.907 56.100 0.022 0.000 0.642 88 R CB -2.298 28.018 30.300 0.027 0.000 1.205 88 R HN 1.218 nan 8.270 nan 0.000 0.452 89 G N 0.000 108.809 108.800 0.016 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