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 3e2b_1_A DATA FIRST_RESID 3 DATA SEQUENCE DRKAVIKNAD MSEEMQQDAV DCATQALEKY NIEKDIAAYI KKEFDKKYNP DATA SEQUENCE TWHCIVGRNF GSYVTHETRH FIYFYLGQVA ILLFKSG 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.310 176.300 0.016 0.000 2.045 3 D CA 0.000 54.006 54.000 0.010 0.000 0.868 3 D CB 0.000 40.805 40.800 0.008 0.000 0.688 4 R N 1.546 122.060 120.500 0.024 0.000 2.532 4 R HA 0.624 4.966 4.340 0.004 0.000 0.295 4 R C -0.085 176.240 176.300 0.042 0.000 0.968 4 R CA -0.797 55.323 56.100 0.034 0.000 0.916 4 R CB 2.166 32.492 30.300 0.043 0.000 1.124 4 R HN -0.104 nan 8.270 nan 0.000 0.463 5 K N 1.956 122.383 120.400 0.045 0.000 2.248 5 K HA 0.328 4.650 4.320 0.004 0.000 0.281 5 K C -0.793 175.854 176.600 0.079 0.000 1.054 5 K CA -0.385 55.930 56.287 0.046 0.000 0.903 5 K CB 1.302 33.817 32.500 0.026 0.000 1.077 5 K HN 0.781 nan 8.250 nan 0.000 0.474 6 A N 4.318 127.185 122.820 0.080 0.000 2.310 6 A HA 0.346 4.668 4.320 0.004 0.000 0.300 6 A C -0.728 176.915 177.584 0.097 0.000 1.269 6 A CA -0.584 51.524 52.037 0.118 0.000 0.909 6 A CB 0.443 19.485 19.000 0.071 0.000 1.144 6 A HN 0.485 nan 8.150 nan 0.000 0.540 7 V N 5.496 125.497 119.914 0.146 0.000 2.350 7 V HA 0.251 4.373 4.120 0.004 0.000 0.285 7 V C -0.049 176.134 176.094 0.148 0.000 1.014 7 V CA -0.210 62.155 62.300 0.107 0.000 0.831 7 V CB 1.084 32.947 31.823 0.066 0.000 1.000 7 V HN 0.775 nan 8.190 nan 0.000 0.433 8 I N 5.616 126.244 120.570 0.098 0.000 2.396 8 I HA 0.282 4.454 4.170 0.004 0.000 0.289 8 I C 1.164 177.345 176.117 0.106 0.000 1.056 8 I CA -0.176 61.186 61.300 0.104 0.000 1.365 8 I CB 1.106 39.121 38.000 0.026 0.000 1.407 8 I HN 0.585 nan 8.210 nan 0.000 0.509 9 K N 3.618 124.091 120.400 0.121 0.000 2.190 9 K HA 0.177 4.499 4.320 0.004 0.000 0.202 9 K C 0.330 177.073 176.600 0.238 0.000 1.045 9 K CA 0.676 57.063 56.287 0.168 0.000 0.976 9 K CB 0.007 32.613 32.500 0.176 0.000 0.849 9 K HN 0.486 nan 8.250 nan 0.000 0.468 10 N N -0.312 118.578 118.700 0.316 0.000 2.324 10 N HA 0.417 5.159 4.740 0.004 0.000 0.285 10 N C -2.150 173.585 175.510 0.375 0.000 1.076 10 N CA -0.319 52.946 53.050 0.358 0.000 0.864 10 N CB 2.113 40.884 38.487 0.473 0.000 1.632 10 N HN 0.077 nan 8.380 nan 0.000 0.478 11 A N 1.793 124.796 122.820 0.305 0.000 2.488 11 A HA 0.491 4.813 4.320 0.004 0.000 0.298 11 A C -1.764 175.967 177.584 0.245 0.000 1.044 11 A CA -0.580 51.616 52.037 0.264 0.000 0.693 11 A CB 1.373 20.447 19.000 0.123 0.000 1.272 11 A HN 0.538 nan 8.150 nan 0.000 0.402 12 D N 1.947 122.508 120.400 0.268 0.000 2.400 12 D HA 0.559 5.201 4.640 0.004 0.000 0.272 12 D C -0.780 175.590 176.300 0.117 0.000 1.220 12 D CA 0.180 54.279 54.000 0.165 0.000 0.897 12 D CB 0.223 41.129 40.800 0.175 0.000 1.134 12 D HN 0.651 nan 8.370 nan 0.000 0.507 13 M N 1.920 121.560 119.600 0.067 0.000 2.415 13 M HA 0.212 4.694 4.480 0.004 0.000 0.292 13 M C -1.180 175.121 176.300 0.002 0.000 1.107 13 M CA -0.468 54.847 55.300 0.025 0.000 0.927 13 M CB 1.611 34.245 32.600 0.056 0.000 1.808 13 M HN 0.167 nan 8.290 nan 0.000 0.509 14 S N 2.187 117.873 115.700 -0.023 0.000 2.566 14 S HA 0.087 4.559 4.470 0.004 0.000 0.280 14 S C 0.462 175.055 174.600 -0.013 0.000 1.343 14 S CA 0.445 58.637 58.200 -0.014 0.000 1.036 14 S CB 0.837 64.029 63.200 -0.014 0.000 0.866 14 S HN 0.823 nan 8.310 nan 0.000 0.526 15 E N 1.113 121.309 120.200 -0.006 0.000 2.153 15 E HA -0.133 4.219 4.350 0.004 0.000 0.194 15 E C 1.875 178.466 176.600 -0.015 0.000 0.988 15 E CA 1.421 57.814 56.400 -0.011 0.000 0.811 15 E CB -0.213 29.484 29.700 -0.005 0.000 0.746 15 E HN 0.897 nan 8.360 nan 0.000 0.466 16 E N 0.697 120.895 120.200 -0.004 0.000 2.038 16 E HA -0.196 4.156 4.350 0.004 0.000 0.195 16 E C 1.945 178.546 176.600 0.003 0.000 1.000 16 E CA 1.423 57.827 56.400 0.007 0.000 0.803 16 E CB -0.138 29.578 29.700 0.027 0.000 0.750 16 E HN 0.250 nan 8.360 nan 0.000 0.448 17 M N -0.169 119.415 119.600 -0.026 0.000 2.319 17 M HA -0.167 4.315 4.480 0.004 0.000 0.265 17 M C 1.996 178.282 176.300 -0.024 0.000 1.068 17 M CA 1.354 56.604 55.300 -0.082 0.000 1.118 17 M CB 0.039 32.505 32.600 -0.222 0.000 1.395 17 M HN 0.181 nan 8.290 nan 0.000 0.435 18 Q N -0.294 119.476 119.800 -0.049 0.000 2.084 18 Q HA -0.269 4.074 4.340 0.004 0.000 0.202 18 Q C 2.028 177.944 176.000 -0.140 0.000 0.978 18 Q CA 1.642 57.379 55.803 -0.109 0.000 0.844 18 Q CB -0.267 28.412 28.738 -0.098 0.000 0.898 18 Q HN 0.468 nan 8.270 nan 0.000 0.426 19 Q N 1.221 120.975 119.800 -0.076 0.000 2.124 19 Q HA -0.167 4.175 4.340 0.004 0.000 0.202 19 Q C 1.404 177.389 176.000 -0.024 0.000 0.977 19 Q CA 1.520 57.286 55.803 -0.062 0.000 0.850 19 Q CB -0.203 28.517 28.738 -0.029 0.000 0.901 19 Q HN 0.306 nan 8.270 nan 0.000 0.429 20 D N -0.838 119.579 120.400 0.028 0.000 2.144 20 D HA -0.152 4.491 4.640 0.004 0.000 0.199 20 D C 1.483 177.905 176.300 0.203 0.000 0.984 20 D CA 1.307 55.367 54.000 0.100 0.000 0.834 20 D CB 0.135 40.999 40.800 0.105 0.000 0.955 20 D HN 0.399 nan 8.370 nan 0.000 0.465 21 A N 0.637 123.562 122.820 0.175 0.000 1.877 21 A HA -0.130 4.192 4.320 0.004 0.000 0.216 21 A C 2.538 180.061 177.584 -0.102 0.000 1.186 21 A CA 1.091 53.141 52.037 0.021 0.000 0.620 21 A CB -0.787 18.052 19.000 -0.269 0.000 0.822 21 A HN 0.139 nan 8.150 nan 0.000 0.443 22 V N 0.684 120.422 119.914 -0.293 0.000 2.407 22 V HA -0.248 3.874 4.120 0.004 0.000 0.248 22 V C 2.168 178.273 176.094 0.017 0.000 1.055 22 V CA 2.355 64.531 62.300 -0.207 0.000 1.049 22 V CB -0.864 30.814 31.823 -0.241 0.000 0.662 22 V HN 0.499 nan 8.190 nan 0.000 0.455 23 D N -0.580 119.839 120.400 0.032 0.000 2.097 23 D HA -0.154 4.488 4.640 0.004 0.000 0.195 23 D C 2.180 178.558 176.300 0.130 0.000 0.989 23 D CA 1.696 55.738 54.000 0.071 0.000 0.827 23 D CB -0.537 40.301 40.800 0.063 0.000 0.966 23 D HN 0.437 nan 8.370 nan 0.000 0.456 24 C N 0.883 120.297 119.300 0.189 0.000 2.429 24 C HA -0.029 4.433 4.460 0.004 0.000 0.277 24 C C 2.883 178.040 174.990 0.278 0.000 1.262 24 C CA 0.849 60.040 59.018 0.288 0.000 1.733 24 C CB -1.025 26.924 27.740 0.348 0.000 2.010 24 C HN 0.374 nan 8.230 nan 0.000 0.483 25 A N -0.012 122.949 122.820 0.235 0.000 1.930 25 A HA -0.152 4.170 4.320 0.004 0.000 0.217 25 A C 2.166 179.823 177.584 0.122 0.000 1.175 25 A CA 2.381 54.540 52.037 0.205 0.000 0.627 25 A CB -0.954 18.237 19.000 0.319 0.000 0.815 25 A HN 0.582 nan 8.150 nan 0.000 0.443 26 T N -0.081 114.542 114.554 0.115 0.000 2.777 26 T HA -0.168 4.184 4.350 0.004 0.000 0.266 26 T C 2.067 176.772 174.700 0.008 0.000 1.040 26 T CA 1.617 63.753 62.100 0.060 0.000 1.141 26 T CB -0.248 68.654 68.868 0.057 0.000 0.868 26 T HN 0.587 nan 8.240 nan 0.000 0.444 27 Q N 0.449 120.259 119.800 0.018 0.000 2.084 27 Q HA -0.069 4.273 4.340 0.004 0.000 0.202 27 Q C 2.757 178.574 176.000 -0.306 0.000 0.978 27 Q CA 1.449 57.208 55.803 -0.073 0.000 0.844 27 Q CB -0.323 28.455 28.738 0.067 0.000 0.898 27 Q HN 0.563 nan 8.270 nan 0.000 0.426 28 A N 0.827 123.462 122.820 -0.308 0.000 1.877 28 A HA -0.167 4.155 4.320 0.004 0.000 0.216 28 A C 2.040 179.538 177.584 -0.143 0.000 1.186 28 A CA 1.172 52.978 52.037 -0.386 0.000 0.620 28 A CB -0.682 18.303 19.000 -0.026 0.000 0.822 28 A HN 0.301 nan 8.150 nan 0.000 0.443 29 L N -0.882 120.303 121.223 -0.063 0.000 2.201 29 L HA -0.158 4.184 4.340 0.004 0.000 0.212 29 L C 2.498 179.333 176.870 -0.058 0.000 1.105 29 L CA 1.242 56.067 54.840 -0.026 0.000 0.775 29 L CB -0.473 41.587 42.059 0.003 0.000 0.913 29 L HN 0.472 nan 8.230 nan 0.000 0.440 30 E N 0.050 120.191 120.200 -0.097 0.000 2.106 30 E HA -0.248 4.104 4.350 0.004 0.000 0.192 30 E C 2.112 178.611 176.600 -0.168 0.000 0.984 30 E CA 1.106 57.441 56.400 -0.109 0.000 0.806 30 E CB 0.103 29.742 29.700 -0.101 0.000 0.750 30 E HN 0.328 nan 8.360 nan 0.000 0.458 31 K N -0.473 119.757 120.400 -0.283 0.000 2.128 31 K HA -0.002 4.321 4.320 0.004 0.000 0.202 31 K C -0.188 176.121 176.600 -0.485 0.000 1.050 31 K CA 0.551 56.561 56.287 -0.462 0.000 0.966 31 K CB 0.365 32.423 32.500 -0.737 0.000 0.759 31 K HN -0.059 nan 8.250 nan 0.000 0.454 32 Y N -0.211 120.013 120.300 -0.128 0.000 2.509 32 Y HA 0.278 4.829 4.550 0.001 0.000 0.341 32 Y C 0.420 176.288 175.900 -0.054 0.000 1.038 32 Y CA -0.853 57.201 58.100 -0.076 0.000 1.089 32 Y CB 1.924 40.342 38.460 -0.069 0.000 1.241 32 Y HN -0.021 nan 8.280 nan 0.000 0.468 33 N N 0.247 119.037 118.700 0.150 0.000 2.407 33 N HA 0.182 4.924 4.740 0.004 0.000 0.182 33 N C -0.686 174.858 175.510 0.057 0.000 1.079 33 N CA 0.134 53.228 53.050 0.074 0.000 0.882 33 N CB 0.622 39.139 38.487 0.049 0.000 1.106 33 N HN 0.290 nan 8.380 nan 0.000 0.461 34 I N 1.720 122.326 120.570 0.059 0.000 2.365 34 I HA 0.090 4.262 4.170 0.004 0.000 0.291 34 I C 1.166 177.271 176.117 -0.020 0.000 1.004 34 I CA 0.136 61.443 61.300 0.012 0.000 1.311 34 I CB 1.218 39.218 38.000 -0.000 0.000 1.401 34 I HN 0.132 nan 8.210 nan 0.000 0.491 35 E N 4.479 124.665 120.200 -0.024 0.000 2.085 35 E HA -0.254 4.098 4.350 0.004 0.000 0.194 35 E C 1.778 178.333 176.600 -0.075 0.000 0.994 35 E CA 1.759 58.134 56.400 -0.042 0.000 0.801 35 E CB 0.075 29.753 29.700 -0.038 0.000 0.743 35 E HN 0.618 nan 8.360 nan 0.000 0.453 36 K N 0.725 121.076 120.400 -0.081 0.000 2.147 36 K HA -0.165 4.157 4.320 0.004 0.000 0.205 36 K C 1.272 177.783 176.600 -0.148 0.000 1.049 36 K CA 1.746 57.974 56.287 -0.098 0.000 0.936 36 K CB 0.055 32.508 32.500 -0.080 0.000 0.722 36 K HN -0.035 nan 8.250 nan 0.000 0.446 37 D N 1.315 121.587 120.400 -0.213 0.000 2.123 37 D HA -0.044 4.598 4.640 0.004 0.000 0.200 37 D C 2.066 178.092 176.300 -0.457 0.000 0.976 37 D CA 1.019 54.736 54.000 -0.471 0.000 0.831 37 D CB -0.137 40.265 40.800 -0.664 0.000 0.974 37 D HN 0.273 nan 8.370 nan 0.000 0.469 38 I N 1.497 121.953 120.570 -0.190 0.000 2.163 38 I HA -0.271 3.902 4.170 0.004 0.000 0.243 38 I C 2.549 178.673 176.117 0.011 0.000 1.085 38 I CA 1.176 62.467 61.300 -0.015 0.000 1.347 38 I CB -0.298 37.709 38.000 0.011 0.000 1.044 38 I HN -0.085 nan 8.210 nan 0.000 0.408 39 A N 0.807 123.600 122.820 -0.045 0.000 1.883 39 A HA -0.231 4.091 4.320 0.004 0.000 0.217 39 A C 2.547 180.118 177.584 -0.021 0.000 1.186 39 A CA 2.168 54.181 52.037 -0.042 0.000 0.624 39 A CB -0.991 17.964 19.000 -0.075 0.000 0.822 39 A HN 0.456 nan 8.150 nan 0.000 0.444 40 A N -1.726 121.063 122.820 -0.050 0.000 1.902 40 A HA -0.116 4.206 4.320 0.004 0.000 0.217 40 A C 2.148 179.744 177.584 0.020 0.000 1.181 40 A CA 1.667 53.680 52.037 -0.040 0.000 0.623 40 A CB -0.815 18.129 19.000 -0.092 0.000 0.818 40 A HN 0.756 nan 8.150 nan 0.000 0.443 41 Y N 0.513 120.775 120.300 -0.062 0.000 2.145 41 Y HA -0.207 4.348 4.550 0.010 0.000 0.286 41 Y C 2.035 177.967 175.900 0.054 0.000 1.145 41 Y CA 2.027 60.158 58.100 0.052 0.000 1.148 41 Y CB -0.223 38.351 38.460 0.190 0.000 0.981 41 Y HN 0.274 nan 8.280 nan 0.000 0.507 42 I N 0.297 121.005 120.570 0.229 0.000 2.179 42 I HA -0.307 3.865 4.170 0.004 0.000 0.242 42 I C 2.617 178.729 176.117 -0.008 0.000 1.088 42 I CA 1.488 62.858 61.300 0.117 0.000 1.357 42 I CB -0.562 37.473 38.000 0.059 0.000 1.051 42 I HN 0.149 nan 8.210 nan 0.000 0.409 43 K N 2.062 122.448 120.400 -0.024 0.000 2.009 43 K HA -0.224 4.099 4.320 0.004 0.000 0.210 43 K C 2.012 178.612 176.600 0.001 0.000 1.049 43 K CA 1.884 58.159 56.287 -0.020 0.000 0.929 43 K CB -0.214 32.278 32.500 -0.014 0.000 0.714 43 K HN 0.279 nan 8.250 nan 0.000 0.440 44 K N 0.346 120.727 120.400 -0.031 0.000 2.147 44 K HA -0.160 4.162 4.320 0.004 0.000 0.205 44 K C 2.175 178.730 176.600 -0.075 0.000 1.049 44 K CA 1.517 57.775 56.287 -0.048 0.000 0.936 44 K CB -0.058 32.399 32.500 -0.073 0.000 0.722 44 K HN 0.149 nan 8.250 nan 0.000 0.446 45 E N 0.044 120.176 120.200 -0.113 0.000 2.107 45 E HA -0.079 4.273 4.350 0.004 0.000 0.191 45 E C 1.409 177.957 176.600 -0.085 0.000 0.982 45 E CA 0.943 57.263 56.400 -0.134 0.000 0.809 45 E CB 0.005 29.595 29.700 -0.184 0.000 0.756 45 E HN 0.149 nan 8.360 nan 0.000 0.459 46 F N 0.761 120.544 119.950 -0.280 0.000 2.206 46 F HA -0.070 4.459 4.527 0.004 0.000 0.298 46 F C 1.894 177.525 175.800 -0.281 0.000 1.090 46 F CA 1.052 58.776 58.000 -0.459 0.000 1.323 46 F CB -0.183 38.164 39.000 -1.087 0.000 1.028 46 F HN 0.014 nan 8.300 nan 0.000 0.492 47 D N 0.022 120.471 120.400 0.082 0.000 2.123 47 D HA -0.176 4.466 4.640 0.004 0.000 0.196 47 D C 2.229 178.570 176.300 0.069 0.000 0.992 47 D CA 1.135 55.257 54.000 0.204 0.000 0.833 47 D CB -0.196 40.681 40.800 0.127 0.000 0.954 47 D HN 0.180 nan 8.370 nan 0.000 0.455 48 K N 0.515 120.896 120.400 -0.032 0.000 1.984 48 K HA -0.088 4.234 4.320 0.004 0.000 0.209 48 K C 1.991 178.497 176.600 -0.157 0.000 1.046 48 K CA 1.070 57.305 56.287 -0.087 0.000 0.934 48 K CB 0.176 32.606 32.500 -0.116 0.000 0.717 48 K HN -0.046 nan 8.250 nan 0.000 0.438 49 K N -0.807 119.420 120.400 -0.289 0.000 2.062 49 K HA -0.111 4.211 4.320 0.004 0.000 0.205 49 K C 1.244 177.460 176.600 -0.640 0.000 1.051 49 K CA 1.325 57.276 56.287 -0.561 0.000 0.941 49 K CB 0.120 32.102 32.500 -0.863 0.000 0.719 49 K HN 0.249 nan 8.250 nan 0.000 0.440 50 Y N 0.812 121.040 120.300 -0.120 0.000 2.612 50 Y HA 0.196 4.747 4.550 0.003 0.000 0.250 50 Y C -0.600 175.470 175.900 0.283 0.000 1.175 50 Y CA -0.901 57.259 58.100 0.099 0.000 1.205 50 Y CB 0.307 38.869 38.460 0.171 0.000 1.201 50 Y HN 0.015 nan 8.280 nan 0.000 0.532 51 N N -1.059 117.805 118.700 0.273 0.000 4.497 51 N HA -0.120 4.622 4.740 0.004 0.000 0.341 51 N C -3.107 172.562 175.510 0.266 0.000 1.998 51 N CA -0.216 52.956 53.050 0.203 0.000 2.907 51 N CB -0.735 37.830 38.487 0.129 0.000 0.374 51 N HN -0.012 nan 8.380 nan 0.000 0.762 52 P HA 0.153 nan 4.420 nan 0.000 0.269 52 P C -0.374 176.849 177.300 -0.128 0.000 1.215 52 P CA 0.381 63.504 63.100 0.039 0.000 0.780 52 P CB 0.487 32.188 31.700 0.002 0.000 0.898 53 T N 1.986 116.364 114.554 -0.293 0.000 2.847 53 T HA 0.337 4.689 4.350 0.004 0.000 0.291 53 T C -0.968 173.365 174.700 -0.612 0.000 0.998 53 T CA -0.266 61.657 62.100 -0.296 0.000 0.967 53 T CB 0.182 68.921 68.868 -0.216 0.000 0.954 53 T HN 0.253 nan 8.240 nan 0.000 0.441 54 W N 2.417 123.447 121.300 -0.450 0.000 2.436 54 W HA 0.552 5.215 4.660 0.005 0.000 0.347 54 W C 0.584 176.561 176.519 -0.904 0.000 1.136 54 W CA -0.588 56.433 57.345 -0.541 0.000 1.286 54 W CB 0.780 30.127 29.460 -0.188 0.000 1.253 54 W HN 0.542 nan 8.180 nan 0.000 0.617 55 H N 1.024 119.946 119.070 -0.247 0.000 2.771 55 H HA 0.454 5.012 4.556 0.003 0.000 0.361 55 H C -1.102 174.100 175.328 -0.209 0.000 1.108 55 H CA -0.952 54.900 56.048 -0.328 0.000 1.201 55 H CB 1.857 31.241 29.762 -0.630 0.000 1.681 55 H HN 0.401 nan 8.280 nan 0.000 0.534 56 C N 5.048 124.354 119.300 0.011 0.000 2.482 56 C HA 0.570 5.032 4.460 0.004 0.000 0.317 56 C C -1.010 173.961 174.990 -0.030 0.000 1.197 56 C CA -0.476 58.542 59.018 -0.000 0.000 1.432 56 C CB -0.247 27.468 27.740 -0.041 0.000 2.062 56 C HN 0.613 nan 8.230 nan 0.000 0.471 57 I N 6.339 126.873 120.570 -0.060 0.000 2.433 57 I HA 0.583 4.755 4.170 0.004 0.000 0.292 57 I C -0.394 175.562 176.117 -0.267 0.000 1.001 57 I CA -0.636 60.516 61.300 -0.248 0.000 1.119 57 I CB 1.451 39.174 38.000 -0.462 0.000 1.289 57 I HN 0.318 nan 8.210 nan 0.000 0.438 58 V N 4.514 124.262 119.914 -0.277 0.000 2.525 58 V HA 0.954 5.076 4.120 0.004 0.000 0.299 58 V C 0.229 176.268 176.094 -0.092 0.000 1.034 58 V CA -0.240 61.974 62.300 -0.143 0.000 0.863 58 V CB 1.725 33.488 31.823 -0.100 0.000 0.999 58 V HN 1.081 nan 8.190 nan 0.000 0.423 59 G N 3.895 112.768 108.800 0.122 0.000 2.451 59 G HA2 0.412 4.374 3.960 0.004 0.000 0.292 59 G HA3 0.412 4.374 3.960 0.004 0.000 0.292 59 G C -0.437 174.621 174.900 0.264 0.000 1.427 59 G CA -0.702 44.517 45.100 0.198 0.000 0.792 59 G HN 0.470 nan 8.290 nan 0.000 0.498 60 R N -0.534 120.083 120.500 0.195 0.000 2.265 60 R HA 0.241 4.583 4.340 0.004 0.000 0.194 60 R C 0.445 176.826 176.300 0.134 0.000 0.931 60 R CA 0.156 56.344 56.100 0.147 0.000 1.032 60 R CB 0.490 30.858 30.300 0.113 0.000 0.980 60 R HN 0.384 nan 8.270 nan 0.000 0.497 61 N N 0.772 119.585 118.700 0.188 0.000 2.581 61 N HA 0.136 4.878 4.740 0.004 0.000 0.279 61 N C -1.719 173.943 175.510 0.254 0.000 1.124 61 N CA -0.275 52.857 53.050 0.137 0.000 0.833 61 N CB 1.036 39.583 38.487 0.101 0.000 1.338 61 N HN -0.052 nan 8.380 nan 0.000 0.533 62 F N -0.078 119.895 119.950 0.038 0.000 2.703 62 F HA 0.726 5.253 4.527 0.001 0.000 0.308 62 F C -0.660 175.150 175.800 0.017 0.000 1.126 62 F CA -0.887 57.127 58.000 0.023 0.000 0.959 62 F CB 0.809 39.819 39.000 0.015 0.000 1.297 62 F HN 0.154 nan 8.300 nan 0.000 0.441 63 G N 0.482 109.357 108.800 0.124 0.000 2.473 63 G HA2 0.675 4.637 3.960 0.004 0.000 0.321 63 G HA3 0.675 4.637 3.960 0.004 0.000 0.321 63 G C -1.540 173.464 174.900 0.173 0.000 1.200 63 G CA -0.580 44.540 45.100 0.034 0.000 0.963 63 G HN 1.311 nan 8.290 nan 0.000 0.483 64 S N -0.709 115.057 115.700 0.111 0.000 2.588 64 S HA 0.724 5.197 4.470 0.004 0.000 0.275 64 S C -1.859 172.825 174.600 0.139 0.000 1.130 64 S CA -0.839 57.447 58.200 0.143 0.000 0.855 64 S CB 2.168 65.472 63.200 0.173 0.000 1.116 64 S HN 0.950 nan 8.310 nan 0.000 0.472 65 Y N 1.386 121.662 120.300 -0.040 0.000 2.307 65 Y HA 0.564 5.115 4.550 0.003 0.000 0.323 65 Y C -0.846 174.990 175.900 -0.107 0.000 1.100 65 Y CA -0.505 57.548 58.100 -0.078 0.000 1.140 65 Y CB 1.449 39.873 38.460 -0.059 0.000 1.159 65 Y HN 1.030 nan 8.280 nan 0.000 0.436 66 V N 1.311 120.941 119.914 -0.473 0.000 3.102 66 V HA 0.821 4.943 4.120 0.004 0.000 0.312 66 V C -0.821 174.972 176.094 -0.502 0.000 1.135 66 V CA -0.775 61.248 62.300 -0.462 0.000 1.022 66 V CB 2.048 33.377 31.823 -0.823 0.000 1.056 66 V HN 0.602 nan 8.190 nan 0.000 0.436 67 T N 2.550 116.925 114.554 -0.298 0.000 2.792 67 T HA 0.751 5.103 4.350 0.004 0.000 0.280 67 T C -0.795 173.898 174.700 -0.011 0.000 0.990 67 T CA -0.133 61.837 62.100 -0.216 0.000 0.960 67 T CB 0.604 69.386 68.868 -0.143 0.000 0.939 67 T HN 1.288 nan 8.240 nan 0.000 0.439 68 H N -0.277 118.769 119.070 -0.040 0.000 2.797 68 H HA 0.682 5.240 4.556 0.004 0.000 0.372 68 H C -0.724 174.656 175.328 0.087 0.000 1.168 68 H CA -1.141 55.001 56.048 0.155 0.000 1.163 68 H CB 0.891 30.825 29.762 0.286 0.000 1.778 68 H HN 0.397 nan 8.280 nan 0.000 0.551 69 E N 1.277 121.599 120.200 0.203 0.000 2.360 69 E HA 0.161 4.513 4.350 0.004 0.000 0.269 69 E C 0.000 176.824 176.600 0.373 0.000 1.022 69 E CA -0.195 56.302 56.400 0.162 0.000 0.887 69 E CB 0.681 30.442 29.700 0.102 0.000 0.990 69 E HN 0.769 nan 8.360 nan 0.000 0.426 70 T N 1.800 116.468 114.554 0.190 0.000 2.946 70 T HA -0.040 4.312 4.350 0.004 0.000 0.312 70 T C 0.677 175.490 174.700 0.187 0.000 1.066 70 T CA -0.558 61.664 62.100 0.204 0.000 1.138 70 T CB 0.495 69.412 68.868 0.082 0.000 1.014 70 T HN 0.641 nan 8.240 nan 0.000 0.544 71 R N 0.163 120.736 120.500 0.122 0.000 3.954 71 R HA -0.147 4.195 4.340 0.004 0.000 0.422 71 R C -0.335 175.792 176.300 -0.288 0.000 1.091 71 R CA 1.347 57.387 56.100 -0.099 0.000 1.168 71 R CB -2.662 27.512 30.300 -0.209 0.000 1.752 71 R HN 0.958 nan 8.270 nan 0.000 0.547 72 H N -1.446 117.767 119.070 0.239 0.000 2.624 72 H HA 0.341 4.899 4.556 0.003 0.000 0.233 72 H C -0.907 174.576 175.328 0.258 0.000 1.376 72 H CA -0.215 55.971 56.048 0.230 0.000 1.137 72 H CB -0.021 29.723 29.762 -0.031 0.000 1.867 72 H HN 0.056 nan 8.280 nan 0.000 0.547 73 F N 1.538 121.518 119.950 0.049 0.000 2.588 73 F HA 0.559 5.089 4.527 0.005 0.000 0.314 73 F C -1.948 173.882 175.800 0.050 0.000 1.134 73 F CA -0.874 57.074 58.000 -0.087 0.000 0.961 73 F CB 1.696 40.180 39.000 -0.859 0.000 1.239 73 F HN 0.072 nan 8.300 nan 0.000 0.448 74 I N 6.454 126.678 120.570 -0.577 0.000 2.656 74 I HA 0.403 4.575 4.170 0.004 0.000 0.292 74 I C -2.279 173.624 176.117 -0.357 0.000 1.144 74 I CA -0.841 60.257 61.300 -0.338 0.000 1.038 74 I CB 2.005 39.975 38.000 -0.051 0.000 1.244 74 I HN 0.697 nan 8.210 nan 0.000 0.420 75 Y N 8.903 129.062 120.300 -0.236 0.000 2.338 75 Y HA 0.679 5.232 4.550 0.005 0.000 0.333 75 Y C -1.685 174.309 175.900 0.156 0.000 0.968 75 Y CA -1.270 56.779 58.100 -0.085 0.000 1.123 75 Y CB 1.242 39.680 38.460 -0.037 0.000 1.165 75 Y HN 0.428 nan 8.280 nan 0.000 0.452 76 F N 3.439 123.051 119.950 -0.564 0.000 2.668 76 F HA 0.655 5.183 4.527 0.003 0.000 0.309 76 F C -2.389 173.140 175.800 -0.452 0.000 1.117 76 F CA -1.715 56.033 58.000 -0.419 0.000 0.951 76 F CB 1.189 40.084 39.000 -0.175 0.000 1.323 76 F HN 0.297 nan 8.300 nan 0.000 0.451 77 Y N 1.867 122.045 120.300 -0.205 0.000 2.342 77 Y HA 0.664 5.214 4.550 -0.001 0.000 0.334 77 Y C -0.782 175.123 175.900 0.009 0.000 1.067 77 Y CA -0.712 57.279 58.100 -0.183 0.000 1.128 77 Y CB 1.973 40.357 38.460 -0.127 0.000 1.200 77 Y HN 0.673 nan 8.280 nan 0.000 0.464 78 L N 3.936 125.223 121.223 0.108 0.000 2.427 78 L HA 0.665 5.007 4.340 0.004 0.000 0.264 78 L C 0.201 177.139 176.870 0.112 0.000 0.989 78 L CA 0.379 55.310 54.840 0.152 0.000 0.865 78 L CB 0.481 42.640 42.059 0.168 0.000 1.209 78 L HN 0.851 nan 8.230 nan 0.000 0.430 79 G N 3.548 112.416 108.800 0.113 0.000 2.527 79 G HA2 -0.296 3.667 3.960 0.004 0.000 0.268 79 G HA3 -0.296 3.667 3.960 0.004 0.000 0.268 79 G C 0.244 175.221 174.900 0.129 0.000 1.175 79 G CA 0.330 45.482 45.100 0.087 0.000 0.962 79 G HN 0.764 nan 8.290 nan 0.000 0.560 80 Q N -0.072 119.796 119.800 0.113 0.000 2.360 80 Q HA 0.437 4.779 4.340 0.004 0.000 0.202 80 Q C 0.959 177.094 176.000 0.224 0.000 0.915 80 Q CA 0.723 56.614 55.803 0.147 0.000 0.943 80 Q CB 0.452 29.237 28.738 0.078 0.000 1.064 80 Q HN 0.894 nan 8.270 nan 0.000 0.511 81 V N 1.278 121.287 119.914 0.158 0.000 2.483 81 V HA 0.706 4.829 4.120 0.004 0.000 0.295 81 V C -0.689 175.280 176.094 -0.208 0.000 1.035 81 V CA -0.680 61.641 62.300 0.035 0.000 0.896 81 V CB 1.548 33.371 31.823 0.000 0.000 0.986 81 V HN 0.391 nan 8.190 nan 0.000 0.447 82 A N 7.094 129.664 122.820 -0.417 0.000 2.306 82 A HA 0.834 5.156 4.320 0.004 0.000 0.314 82 A C -0.667 176.702 177.584 -0.358 0.000 1.164 82 A CA -0.534 51.012 52.037 -0.819 0.000 0.822 82 A CB 0.577 18.978 19.000 -0.998 0.000 1.130 82 A HN 0.771 nan 8.150 nan 0.000 0.496 83 I N 2.419 122.617 120.570 -0.621 0.000 2.447 83 I HA 0.278 4.450 4.170 0.004 0.000 0.287 83 I C -1.093 174.860 176.117 -0.275 0.000 1.023 83 I CA -0.620 60.368 61.300 -0.520 0.000 1.083 83 I CB 1.813 39.212 38.000 -1.001 0.000 1.245 83 I HN 0.551 nan 8.210 nan 0.000 0.434 84 L N 8.293 129.567 121.223 0.085 0.000 2.296 84 L HA 0.692 5.035 4.340 0.004 0.000 0.286 84 L C -1.442 175.510 176.870 0.136 0.000 1.023 84 L CA -0.434 54.529 54.840 0.204 0.000 0.812 84 L CB 1.470 43.739 42.059 0.350 0.000 1.223 84 L HN 0.554 nan 8.230 nan 0.000 0.421 85 L N 7.191 128.477 121.223 0.104 0.000 2.476 85 L HA 0.781 5.123 4.340 0.004 0.000 0.269 85 L C -1.533 175.535 176.870 0.329 0.000 0.965 85 L CA -0.274 54.647 54.840 0.134 0.000 0.845 85 L CB 1.478 43.486 42.059 -0.084 0.000 1.259 85 L HN 0.616 nan 8.230 nan 0.000 0.403 86 F N 2.073 122.208 119.950 0.308 0.000 2.668 86 F HA 0.633 5.162 4.527 0.002 0.000 0.309 86 F C -1.314 174.552 175.800 0.111 0.000 1.117 86 F CA -1.068 57.112 58.000 0.299 0.000 0.951 86 F CB 1.454 40.645 39.000 0.318 0.000 1.323 86 F HN 0.457 nan 8.300 nan 0.000 0.451 87 K N 1.794 121.998 120.400 -0.326 0.000 2.213 87 K HA 0.638 4.960 4.320 0.004 0.000 0.270 87 K C -1.317 175.190 176.600 -0.155 0.000 1.002 87 K CA -0.481 55.314 56.287 -0.821 0.000 0.868 87 K CB 1.463 33.035 32.500 -1.547 0.000 1.093 87 K HN 0.792 nan 8.250 nan 0.000 0.454 88 S N 2.993 118.650 115.700 -0.071 0.000 2.750 88 S HA 0.657 5.129 4.470 0.004 0.000 0.276 88 S C -0.835 173.824 174.600 0.099 0.000 1.165 88 S CA 0.345 58.621 58.200 0.126 0.000 1.047 88 S CB 0.720 64.124 63.200 0.341 0.000 1.056 88 S HN 1.109 nan 8.310 nan 0.000 0.481 89 G N 0.000 108.793 108.800 -0.011 0.000 5.446 89 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 89 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 89 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925