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 1rcv_1_H DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPHAIAAIS DATA SEQUENCE MAN 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.699 174.700 -0.001 0.000 1.109 1 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 1 T CB 0.000 68.869 68.868 0.002 0.000 0.612 2 P HA 0.258 nan 4.420 nan 0.000 0.265 2 P C 0.751 178.048 177.300 -0.004 0.000 1.193 2 P CA -0.287 62.813 63.100 -0.001 0.000 0.765 2 P CB 0.710 32.416 31.700 0.009 0.000 0.823 3 Q N 1.258 121.053 119.800 -0.009 0.000 2.398 3 Q HA 0.042 4.385 4.340 0.004 0.000 0.204 3 Q C 0.163 176.156 176.000 -0.013 0.000 0.932 3 Q CA 0.781 56.578 55.803 -0.010 0.000 0.916 3 Q CB 0.024 28.756 28.738 -0.011 0.000 1.024 3 Q HN 0.727 nan 8.270 nan 0.000 0.504 4 N N -2.104 116.587 118.700 -0.016 0.000 3.116 4 N HA 0.097 4.840 4.740 0.004 0.000 0.244 4 N C -0.003 175.489 175.510 -0.029 0.000 1.485 4 N CA -0.608 52.429 53.050 -0.022 0.000 0.884 4 N CB 0.095 38.567 38.487 -0.024 0.000 1.415 4 N HN -0.113 nan 8.380 nan 0.000 0.524 5 I N -0.435 120.111 120.570 -0.040 0.000 2.361 5 I HA -0.212 3.961 4.170 0.004 0.000 0.251 5 I C 1.032 177.110 176.117 -0.065 0.000 1.133 5 I CA 1.594 62.859 61.300 -0.058 0.000 1.413 5 I CB -0.104 37.852 38.000 -0.073 0.000 1.073 5 I HN 0.721 nan 8.210 nan 0.000 0.424 6 T N 0.542 115.061 114.554 -0.058 0.000 2.737 6 T HA -0.161 4.192 4.350 0.004 0.000 0.265 6 T C 1.432 176.102 174.700 -0.049 0.000 1.038 6 T CA 1.666 63.730 62.100 -0.061 0.000 1.144 6 T CB -0.298 68.538 68.868 -0.052 0.000 0.866 6 T HN 0.387 nan 8.240 nan 0.000 0.434 7 D N 0.977 121.355 120.400 -0.036 0.000 2.117 7 D HA -0.025 4.618 4.640 0.004 0.000 0.197 7 D C 2.033 178.323 176.300 -0.017 0.000 0.987 7 D CA 0.512 54.495 54.000 -0.029 0.000 0.829 7 D CB -0.485 40.301 40.800 -0.024 0.000 0.961 7 D HN 0.250 nan 8.370 nan 0.000 0.460 8 L N 0.007 121.228 121.223 -0.004 0.000 2.017 8 L HA -0.178 4.165 4.340 0.004 0.000 0.208 8 L C 2.441 179.368 176.870 0.095 0.000 1.073 8 L CA 1.331 56.199 54.840 0.047 0.000 0.745 8 L CB -0.258 41.817 42.059 0.027 0.000 0.894 8 L HN 0.103 nan 8.230 nan 0.000 0.432 9 c N -0.070 118.529 118.600 -0.001 0.000 2.422 9 c HA -0.107 4.465 4.570 0.004 0.000 0.279 9 c C 2.942 177.039 174.090 0.011 0.000 1.305 9 c CA 0.808 57.112 56.329 -0.042 0.000 1.757 9 c CB -1.109 41.320 42.510 -0.135 0.000 1.962 9 c HN 0.680 nan 8.230 nan 0.000 0.499 10 A N -0.476 122.332 122.820 -0.021 0.000 2.168 10 A HA -0.065 4.258 4.320 0.004 0.000 0.215 10 A C 1.900 179.426 177.584 -0.096 0.000 1.152 10 A CA 1.026 53.030 52.037 -0.055 0.000 0.716 10 A CB -0.519 18.446 19.000 -0.059 0.000 0.794 10 A HN 0.786 nan 8.150 nan 0.000 0.465 11 E N -1.603 118.541 120.200 -0.093 0.000 2.482 11 E HA -0.001 4.351 4.350 0.004 0.000 0.196 11 E C -0.812 175.469 176.600 -0.532 0.000 1.047 11 E CA 0.241 56.456 56.400 -0.308 0.000 0.869 11 E CB 0.036 29.503 29.700 -0.390 0.000 0.836 11 E HN 0.768 nan 8.360 nan 0.000 0.520 12 Y N -0.578 119.640 120.300 -0.137 0.000 2.485 12 Y HA 0.288 4.841 4.550 0.004 0.000 0.345 12 Y C 0.100 175.910 175.900 -0.151 0.000 0.998 12 Y CA -1.060 56.995 58.100 -0.075 0.000 1.059 12 Y CB 1.067 39.554 38.460 0.045 0.000 1.234 12 Y HN -0.091 nan 8.280 nan 0.000 0.461 13 H N 0.382 119.606 119.070 0.258 0.000 2.607 13 H HA 0.212 4.771 4.556 0.004 0.000 0.367 13 H C -0.026 175.457 175.328 0.258 0.000 1.181 13 H CA 0.211 56.373 56.048 0.189 0.000 1.402 13 H CB 0.289 30.132 29.762 0.134 0.000 1.474 13 H HN 0.702 nan 8.280 nan 0.000 0.596 14 N N -1.055 117.828 118.700 0.305 0.000 2.741 14 N HA -0.197 4.546 4.740 0.004 0.000 0.250 14 N C -0.877 174.747 175.510 0.190 0.000 1.115 14 N CA 0.776 53.976 53.050 0.250 0.000 0.724 14 N CB -0.866 37.809 38.487 0.314 0.000 1.090 14 N HN 0.740 nan 8.380 nan 0.000 0.558 15 T N -2.213 112.373 114.554 0.053 0.000 2.942 15 T HA 0.657 5.010 4.350 0.004 0.000 0.289 15 T C -0.516 174.094 174.700 -0.150 0.000 1.044 15 T CA -0.796 61.225 62.100 -0.131 0.000 1.023 15 T CB 2.697 71.409 68.868 -0.261 0.000 1.123 15 T HN 0.280 nan 8.240 nan 0.000 0.512 16 Q N 0.629 120.280 119.800 -0.248 0.000 2.472 16 Q HA 0.508 4.850 4.340 0.004 0.000 0.281 16 Q C -1.719 174.036 176.000 -0.408 0.000 0.997 16 Q CA -1.177 54.458 55.803 -0.280 0.000 0.828 16 Q CB 1.542 30.125 28.738 -0.258 0.000 1.443 16 Q HN 0.579 nan 8.270 nan 0.000 0.390 17 I N 2.917 123.288 120.570 -0.332 0.000 2.342 17 I HA 0.291 4.463 4.170 0.004 0.000 0.291 17 I C -0.332 175.571 176.117 -0.355 0.000 1.010 17 I CA -0.329 60.785 61.300 -0.310 0.000 1.308 17 I CB 0.644 38.542 38.000 -0.169 0.000 1.400 17 I HN 0.631 nan 8.210 nan 0.000 0.488 18 H N 4.371 123.389 119.070 -0.087 0.000 2.476 18 H HA 0.346 4.904 4.556 0.004 0.000 0.328 18 H C -0.292 174.953 175.328 -0.137 0.000 1.073 18 H CA -0.478 55.526 56.048 -0.074 0.000 1.229 18 H CB 1.415 31.161 29.762 -0.026 0.000 1.432 18 H HN 0.375 nan 8.280 nan 0.000 0.477 19 T N 5.459 120.022 114.554 0.015 0.000 2.753 19 T HA 0.142 4.495 4.350 0.004 0.000 0.297 19 T C 1.301 175.947 174.700 -0.090 0.000 0.981 19 T CA -0.564 61.506 62.100 -0.051 0.000 0.956 19 T CB 0.726 69.575 68.868 -0.031 0.000 0.936 19 T HN 0.255 nan 8.240 nan 0.000 0.463 20 L N 2.202 123.321 121.223 -0.173 0.000 2.286 20 L HA 0.259 4.602 4.340 0.004 0.000 0.203 20 L C 1.184 177.984 176.870 -0.117 0.000 1.068 20 L CA 0.640 55.327 54.840 -0.255 0.000 0.811 20 L CB -1.095 40.594 42.059 -0.617 0.000 0.989 20 L HN 0.648 nan 8.230 nan 0.000 0.467 21 N N 2.120 120.777 118.700 -0.072 0.000 2.698 21 N HA -0.223 4.519 4.740 0.004 0.000 0.258 21 N C -0.321 175.206 175.510 0.028 0.000 0.978 21 N CA 1.028 54.070 53.050 -0.013 0.000 0.777 21 N CB -0.787 37.694 38.487 -0.011 0.000 0.907 21 N HN 0.448 nan 8.380 nan 0.000 0.543 22 D N -0.553 119.890 120.400 0.073 0.000 2.623 22 D HA 0.242 4.885 4.640 0.004 0.000 0.241 22 D C -0.637 175.843 176.300 0.300 0.000 1.241 22 D CA -0.680 53.423 54.000 0.172 0.000 0.788 22 D CB 1.148 42.070 40.800 0.204 0.000 1.413 22 D HN 0.193 nan 8.370 nan 0.000 0.429 23 K N 1.036 121.591 120.400 0.258 0.000 2.180 23 K HA 0.418 4.740 4.320 0.004 0.000 0.251 23 K C 0.128 176.897 176.600 0.283 0.000 1.014 23 K CA -0.502 55.925 56.287 0.232 0.000 0.913 23 K CB 0.736 33.307 32.500 0.118 0.000 1.008 23 K HN 0.366 nan 8.250 nan 0.000 0.490 24 I N 2.439 123.083 120.570 0.124 0.000 2.556 24 I HA -0.046 4.126 4.170 0.004 0.000 0.284 24 I C 0.808 177.008 176.117 0.138 0.000 1.114 24 I CA -0.182 61.039 61.300 -0.132 0.000 1.418 24 I CB 0.269 38.258 38.000 -0.017 0.000 1.394 24 I HN 0.685 nan 8.210 nan 0.000 0.552 25 F N 5.326 125.225 119.950 -0.085 0.000 2.270 25 F HA 0.005 4.535 4.527 0.005 0.000 0.295 25 F C 1.226 177.086 175.800 0.101 0.000 1.087 25 F CA 0.458 58.494 58.000 0.060 0.000 1.365 25 F CB 0.329 39.347 39.000 0.030 0.000 1.056 25 F HN 0.520 nan 8.300 nan 0.000 0.506 26 S N -1.378 114.299 115.700 -0.039 0.000 2.541 26 S HA 0.426 4.898 4.470 0.004 0.000 0.271 26 S C -1.609 172.791 174.600 -0.333 0.000 1.133 26 S CA -0.608 57.432 58.200 -0.266 0.000 0.876 26 S CB 1.659 64.778 63.200 -0.135 0.000 1.105 26 S HN 0.202 nan 8.310 nan 0.000 0.470 27 Y N 1.195 121.079 120.300 -0.694 0.000 2.361 27 Y HA 0.656 5.208 4.550 0.004 0.000 0.337 27 Y C -0.950 174.756 175.900 -0.324 0.000 0.965 27 Y CA -0.134 57.652 58.100 -0.524 0.000 1.091 27 Y CB 2.152 40.172 38.460 -0.734 0.000 1.182 27 Y HN 0.879 nan 8.280 nan 0.000 0.450 28 T N 6.268 120.334 114.554 -0.812 0.000 2.861 28 T HA 0.367 4.720 4.350 0.004 0.000 0.287 28 T C -1.510 172.777 174.700 -0.689 0.000 1.003 28 T CA -0.798 60.972 62.100 -0.550 0.000 0.977 28 T CB 1.511 70.196 68.868 -0.304 0.000 0.996 28 T HN 0.694 nan 8.240 nan 0.000 0.448 29 E N 1.517 121.483 120.200 -0.390 0.000 2.292 29 E HA 0.593 4.946 4.350 0.004 0.000 0.272 29 E C -1.384 175.154 176.600 -0.102 0.000 0.881 29 E CA -0.636 55.627 56.400 -0.228 0.000 0.754 29 E CB 1.638 31.310 29.700 -0.047 0.000 1.201 29 E HN 0.526 nan 8.360 nan 0.000 0.425 30 S N 3.503 119.161 115.700 -0.070 0.000 2.526 30 S HA 0.396 4.869 4.470 0.004 0.000 0.293 30 S C -0.139 174.452 174.600 -0.016 0.000 1.092 30 S CA -0.743 57.433 58.200 -0.040 0.000 0.980 30 S CB 0.984 64.159 63.200 -0.043 0.000 1.048 30 S HN 0.558 nan 8.310 nan 0.000 0.483 31 L N 2.648 123.866 121.223 -0.008 0.000 2.808 31 L HA 0.728 5.071 4.340 0.004 0.000 0.246 31 L C 0.722 177.591 176.870 -0.002 0.000 1.153 31 L CA -0.309 54.531 54.840 -0.000 0.000 0.956 31 L CB -0.437 41.625 42.059 0.004 0.000 1.270 31 L HN 0.577 nan 8.230 nan 0.000 0.528 32 A N 0.927 123.743 122.820 -0.006 0.000 2.498 32 A HA 0.539 4.862 4.320 0.004 0.000 0.239 32 A C 1.029 178.612 177.584 -0.003 0.000 1.068 32 A CA 0.244 52.278 52.037 -0.006 0.000 0.766 32 A CB -0.362 18.632 19.000 -0.010 0.000 1.003 32 A HN 0.456 nan 8.150 nan 0.000 0.497 33 G N 1.308 110.107 108.800 -0.002 0.000 2.225 33 G HA2 0.363 4.326 3.960 0.004 0.000 0.245 33 G HA3 0.363 4.326 3.960 0.004 0.000 0.245 33 G C 0.584 175.484 174.900 0.000 0.000 1.249 33 G CA 0.268 45.369 45.100 0.000 0.000 0.919 33 G HN 0.952 nan 8.290 nan 0.000 0.486 34 K N 0.691 121.093 120.400 0.003 0.000 3.547 34 K HA -0.149 4.173 4.320 0.004 0.000 0.309 34 K C 0.767 177.369 176.600 0.003 0.000 1.324 34 K CA 1.191 57.479 56.287 0.003 0.000 0.988 34 K CB -0.888 31.612 32.500 -0.000 0.000 1.261 34 K HN 0.604 nan 8.250 nan 0.000 0.444 35 R N 1.099 121.599 120.500 0.001 0.000 2.776 35 R HA 0.140 4.483 4.340 0.004 0.000 0.391 35 R C -0.696 175.602 176.300 -0.002 0.000 1.116 35 R CA -0.217 55.883 56.100 -0.002 0.000 1.056 35 R CB 0.435 30.730 30.300 -0.009 0.000 1.369 35 R HN 0.169 nan 8.270 nan 0.000 0.590 36 E N 2.434 122.638 120.200 0.006 0.000 1.865 36 E HA 0.189 4.542 4.350 0.004 0.000 0.269 36 E C 0.539 177.147 176.600 0.013 0.000 1.177 36 E CA 0.132 56.537 56.400 0.008 0.000 0.932 36 E CB 0.363 30.071 29.700 0.014 0.000 1.066 36 E HN 0.281 nan 8.360 nan 0.000 0.405 37 M N -0.475 119.124 119.600 -0.001 0.000 2.813 37 M HA 0.856 5.339 4.480 0.004 0.000 0.270 37 M C -1.608 174.668 176.300 -0.039 0.000 1.267 37 M CA -1.221 54.079 55.300 0.000 0.000 0.822 37 M CB 1.803 34.406 32.600 0.005 0.000 1.671 37 M HN 0.168 nan 8.290 nan 0.000 0.468 38 A N 1.346 124.140 122.820 -0.043 0.000 2.413 38 A HA 0.943 5.265 4.320 0.004 0.000 0.307 38 A C -1.334 176.182 177.584 -0.113 0.000 1.087 38 A CA -0.815 51.133 52.037 -0.149 0.000 0.750 38 A CB 1.486 20.422 19.000 -0.107 0.000 1.296 38 A HN 0.828 nan 8.150 nan 0.000 0.423 39 I N 2.196 122.641 120.570 -0.208 0.000 2.533 39 I HA 0.480 4.653 4.170 0.004 0.000 0.290 39 I C -0.608 175.418 176.117 -0.152 0.000 1.056 39 I CA -0.507 60.726 61.300 -0.111 0.000 1.057 39 I CB 1.947 39.882 38.000 -0.108 0.000 1.240 39 I HN 0.726 nan 8.210 nan 0.000 0.423 40 I N 2.249 122.815 120.570 -0.008 0.000 2.740 40 I HA 0.832 5.005 4.170 0.004 0.000 0.303 40 I C -0.303 175.830 176.117 0.028 0.000 1.044 40 I CA -0.360 60.930 61.300 -0.018 0.000 1.064 40 I CB 2.355 40.375 38.000 0.034 0.000 1.249 40 I HN 0.595 nan 8.210 nan 0.000 0.433 41 T N 0.785 115.307 114.554 -0.053 0.000 2.916 41 T HA 0.694 5.047 4.350 0.004 0.000 0.292 41 T C -0.832 173.792 174.700 -0.127 0.000 1.055 41 T CA -0.501 61.614 62.100 0.025 0.000 1.009 41 T CB 1.685 70.605 68.868 0.087 0.000 1.118 41 T HN 0.466 nan 8.240 nan 0.000 0.497 42 F N 0.374 120.448 119.950 0.206 0.000 2.509 42 F HA 0.624 5.153 4.527 0.004 0.000 0.334 42 F C 1.782 177.595 175.800 0.021 0.000 1.060 42 F CA -1.365 56.748 58.000 0.189 0.000 0.997 42 F CB 1.700 40.805 39.000 0.175 0.000 1.271 42 F HN 0.691 nan 8.300 nan 0.000 0.488 43 K N 0.859 121.329 120.400 0.116 0.000 2.147 43 K HA -0.201 4.122 4.320 0.004 0.000 0.205 43 K C 1.237 177.691 176.600 -0.244 0.000 1.049 43 K CA 2.135 58.229 56.287 -0.322 0.000 0.936 43 K CB -0.251 32.141 32.500 -0.179 0.000 0.722 43 K HN 0.717 nan 8.250 nan 0.000 0.446 44 N N -1.420 117.247 118.700 -0.055 0.000 2.453 44 N HA 0.007 4.750 4.740 0.004 0.000 0.183 44 N C 1.183 176.656 175.510 -0.061 0.000 1.041 44 N CA 1.016 54.035 53.050 -0.051 0.000 0.900 44 N CB 0.259 38.743 38.487 -0.005 0.000 0.961 44 N HN 0.318 nan 8.380 nan 0.000 0.443 45 G N -1.049 107.724 108.800 -0.046 0.000 2.253 45 G HA2 -0.168 3.794 3.960 0.004 0.000 0.209 45 G HA3 -0.168 3.794 3.960 0.004 0.000 0.209 45 G C 0.236 175.105 174.900 -0.052 0.000 0.997 45 G CA -0.219 44.848 45.100 -0.056 0.000 0.640 45 G HN 0.703 nan 8.290 nan 0.000 0.496 46 A N 0.844 123.650 122.820 -0.022 0.000 2.546 46 A HA 0.551 4.873 4.320 0.004 0.000 0.243 46 A C 0.590 178.046 177.584 -0.212 0.000 1.063 46 A CA 1.716 53.660 52.037 -0.155 0.000 0.757 46 A CB 0.098 19.059 19.000 -0.065 0.000 0.991 46 A HN 0.848 nan 8.150 nan 0.000 0.503 47 T N 2.530 116.737 114.554 -0.579 0.000 2.841 47 T HA 0.693 5.046 4.350 0.004 0.000 0.283 47 T C -0.900 173.310 174.700 -0.817 0.000 1.000 47 T CA 0.048 61.876 62.100 -0.454 0.000 0.977 47 T CB 0.608 69.319 68.868 -0.261 0.000 0.979 47 T HN 0.394 nan 8.240 nan 0.000 0.446 48 F N 1.351 121.357 119.950 0.093 0.000 2.599 48 F HA 0.544 5.074 4.527 0.004 0.000 0.311 48 F C -0.025 175.830 175.800 0.093 0.000 1.076 48 F CA -1.127 56.952 58.000 0.132 0.000 0.937 48 F CB 2.082 41.213 39.000 0.217 0.000 1.282 48 F HN 0.494 nan 8.300 nan 0.000 0.460 49 Q N 0.264 120.239 119.800 0.293 0.000 2.399 49 Q HA 0.835 5.178 4.340 0.004 0.000 0.276 49 Q C -1.942 174.178 176.000 0.201 0.000 1.098 49 Q CA -1.151 54.761 55.803 0.182 0.000 0.827 49 Q CB 2.570 31.383 28.738 0.125 0.000 1.386 49 Q HN 0.436 nan 8.270 nan 0.000 0.443 50 V N 2.156 122.154 119.914 0.140 0.000 2.364 50 V HA 0.185 4.307 4.120 0.004 0.000 0.272 50 V C -0.033 176.135 176.094 0.123 0.000 1.036 50 V CA -0.501 61.882 62.300 0.139 0.000 0.880 50 V CB 0.869 32.755 31.823 0.106 0.000 0.991 50 V HN 0.770 nan 8.190 nan 0.000 0.460 51 E N 2.648 122.945 120.200 0.162 0.000 2.404 51 E HA 0.183 4.536 4.350 0.004 0.000 0.261 51 E C -0.357 176.328 176.600 0.141 0.000 1.074 51 E CA -0.429 56.063 56.400 0.153 0.000 0.917 51 E CB 1.126 30.943 29.700 0.195 0.000 0.965 51 E HN 0.477 nan 8.360 nan 0.000 0.433 52 V N 4.291 124.268 119.914 0.106 0.000 2.617 52 V HA -0.015 4.108 4.120 0.004 0.000 0.304 52 V C -1.999 174.195 176.094 0.168 0.000 1.040 52 V CA -1.007 61.348 62.300 0.092 0.000 1.149 52 V CB -0.047 31.806 31.823 0.050 0.000 0.914 52 V HN 0.608 nan 8.190 nan 0.000 0.487 53 P HA 0.333 nan 4.420 nan 0.000 0.264 53 P C 0.234 177.660 177.300 0.210 0.000 1.193 53 P CA 0.573 63.828 63.100 0.259 0.000 0.763 53 P CB 0.638 32.398 31.700 0.100 0.000 0.810 54 G N 0.374 109.307 108.800 0.221 0.000 2.749 54 G HA2 0.360 4.322 3.960 0.004 0.000 0.300 54 G HA3 0.360 4.322 3.960 0.004 0.000 0.300 54 G C 0.548 175.408 174.900 -0.066 0.000 1.352 54 G CA -0.381 44.711 45.100 -0.013 0.000 0.789 54 G HN 0.306 nan 8.290 nan 0.000 0.509 55 S N -0.241 115.405 115.700 -0.089 0.000 2.515 55 S HA -0.120 4.353 4.470 0.004 0.000 0.231 55 S C 1.877 176.407 174.600 -0.115 0.000 0.987 55 S CA 1.424 59.582 58.200 -0.070 0.000 0.936 55 S CB -0.048 63.121 63.200 -0.052 0.000 0.766 55 S HN 0.709 nan 8.310 nan 0.000 0.528 56 Q N 1.418 121.070 119.800 -0.245 0.000 2.436 56 Q HA -0.020 4.322 4.340 0.004 0.000 0.209 56 Q C -0.300 175.554 176.000 -0.243 0.000 0.965 56 Q CA 0.836 56.461 55.803 -0.297 0.000 0.910 56 Q CB -0.639 27.837 28.738 -0.437 0.000 0.980 56 Q HN 0.743 nan 8.270 nan 0.000 0.491 57 H N 1.152 120.178 119.070 -0.073 0.000 2.473 57 H HA 0.453 5.012 4.556 0.005 0.000 0.327 57 H C 0.248 175.566 175.328 -0.017 0.000 1.105 57 H CA -0.887 55.131 56.048 -0.050 0.000 1.280 57 H CB 1.353 31.092 29.762 -0.038 0.000 1.450 57 H HN 0.248 nan 8.280 nan 0.000 0.492 58 I N -0.969 119.684 120.570 0.138 0.000 2.934 58 I HA 0.171 4.343 4.170 0.004 0.000 0.315 58 I C 0.857 177.016 176.117 0.070 0.000 0.997 58 I CA -0.673 60.679 61.300 0.085 0.000 1.184 58 I CB 1.051 39.097 38.000 0.076 0.000 1.400 58 I HN 0.537 nan 8.210 nan 0.000 0.549 59 D N 1.460 121.890 120.400 0.050 0.000 2.149 59 D HA -0.167 4.476 4.640 0.004 0.000 0.198 59 D C 2.214 178.531 176.300 0.029 0.000 0.990 59 D CA 2.045 56.067 54.000 0.037 0.000 0.839 59 D CB 0.142 40.960 40.800 0.030 0.000 0.948 59 D HN 0.790 nan 8.370 nan 0.000 0.460 60 S N -0.119 115.602 115.700 0.035 0.000 2.442 60 S HA -0.153 4.320 4.470 0.004 0.000 0.236 60 S C 1.765 176.378 174.600 0.021 0.000 1.007 60 S CA 0.661 58.879 58.200 0.030 0.000 0.965 60 S CB -0.295 62.929 63.200 0.040 0.000 0.773 60 S HN 0.334 nan 8.310 nan 0.000 0.504 61 Q N 0.781 120.591 119.800 0.017 0.000 2.378 61 Q HA 0.119 4.461 4.340 0.004 0.000 0.205 61 Q C 1.986 177.943 176.000 -0.071 0.000 0.954 61 Q CA 0.538 56.327 55.803 -0.023 0.000 0.901 61 Q CB -0.079 28.634 28.738 -0.041 0.000 0.981 61 Q HN 0.598 nan 8.270 nan 0.000 0.483 62 K N 1.018 121.391 120.400 -0.045 0.000 2.032 62 K HA -0.152 4.171 4.320 0.004 0.000 0.209 62 K C 1.903 178.483 176.600 -0.033 0.000 1.048 62 K CA 1.134 57.392 56.287 -0.048 0.000 0.927 62 K CB -0.003 32.490 32.500 -0.012 0.000 0.712 62 K HN 0.072 nan 8.250 nan 0.000 0.441 63 K N 0.265 120.656 120.400 -0.015 0.000 2.097 63 K HA -0.074 4.248 4.320 0.004 0.000 0.205 63 K C 2.124 178.720 176.600 -0.008 0.000 1.050 63 K CA 1.069 57.352 56.287 -0.006 0.000 0.938 63 K CB -0.037 32.464 32.500 0.002 0.000 0.718 63 K HN 0.125 nan 8.250 nan 0.000 0.442 64 A N 1.175 123.987 122.820 -0.013 0.000 1.968 64 A HA -0.082 4.240 4.320 0.004 0.000 0.217 64 A C 2.017 179.592 177.584 -0.015 0.000 1.169 64 A CA 0.950 52.982 52.037 -0.008 0.000 0.638 64 A CB -0.420 18.579 19.000 -0.001 0.000 0.812 64 A HN 0.148 nan 8.150 nan 0.000 0.446 65 I N -0.169 120.374 120.570 -0.046 0.000 2.163 65 I HA -0.235 3.937 4.170 0.004 0.000 0.243 65 I C 2.407 178.520 176.117 -0.006 0.000 1.085 65 I CA 1.301 62.573 61.300 -0.047 0.000 1.347 65 I CB -0.294 37.633 38.000 -0.122 0.000 1.044 65 I HN 0.259 nan 8.210 nan 0.000 0.408 66 E N 0.509 120.705 120.200 -0.006 0.000 2.077 66 E HA -0.241 4.111 4.350 0.004 0.000 0.193 66 E C 2.135 178.746 176.600 0.019 0.000 0.989 66 E CA 1.011 57.418 56.400 0.011 0.000 0.800 66 E CB -0.453 29.252 29.700 0.008 0.000 0.746 66 E HN 0.437 nan 8.360 nan 0.000 0.452 67 R N 0.187 120.695 120.500 0.013 0.000 2.081 67 R HA -0.134 4.209 4.340 0.004 0.000 0.235 67 R C 2.298 178.613 176.300 0.024 0.000 1.131 67 R CA 1.657 57.766 56.100 0.015 0.000 0.960 67 R CB -0.196 30.110 30.300 0.010 0.000 0.856 67 R HN 0.079 nan 8.270 nan 0.000 0.436 68 M N 1.215 120.832 119.600 0.028 0.000 2.117 68 M HA -0.121 4.362 4.480 0.004 0.000 0.262 68 M C 1.629 177.972 176.300 0.071 0.000 1.065 68 M CA 1.826 57.153 55.300 0.044 0.000 1.114 68 M CB 0.020 32.648 32.600 0.046 0.000 1.361 68 M HN 0.016 nan 8.290 nan 0.000 0.408 69 K N -0.214 120.234 120.400 0.079 0.000 2.097 69 K HA -0.139 4.184 4.320 0.004 0.000 0.205 69 K C 1.587 178.249 176.600 0.102 0.000 1.050 69 K CA 1.422 57.786 56.287 0.129 0.000 0.938 69 K CB -0.335 32.239 32.500 0.123 0.000 0.718 69 K HN 0.379 nan 8.250 nan 0.000 0.442 70 D N 0.301 120.732 120.400 0.052 0.000 2.097 70 D HA -0.128 4.515 4.640 0.004 0.000 0.195 70 D C 1.872 178.171 176.300 -0.002 0.000 0.989 70 D CA 1.375 55.385 54.000 0.015 0.000 0.827 70 D CB -0.469 40.337 40.800 0.010 0.000 0.966 70 D HN 0.111 nan 8.370 nan 0.000 0.456 71 T N 1.248 115.813 114.554 0.018 0.000 2.708 71 T HA -0.075 4.278 4.350 0.004 0.000 0.266 71 T C 2.217 176.929 174.700 0.020 0.000 1.037 71 T CA 0.643 62.752 62.100 0.016 0.000 1.146 71 T CB -0.275 68.608 68.868 0.025 0.000 0.865 71 T HN 0.121 nan 8.240 nan 0.000 0.435 72 L N 0.446 121.703 121.223 0.056 0.000 2.093 72 L HA -0.017 4.326 4.340 0.004 0.000 0.208 72 L C 2.813 179.647 176.870 -0.060 0.000 1.085 72 L CA 1.182 56.076 54.840 0.090 0.000 0.755 72 L CB -0.517 41.677 42.059 0.226 0.000 0.904 72 L HN 0.159 nan 8.230 nan 0.000 0.435 73 R N 0.513 120.862 120.500 -0.252 0.000 2.066 73 R HA -0.191 4.152 4.340 0.004 0.000 0.232 73 R C 2.300 178.456 176.300 -0.240 0.000 1.131 73 R CA 1.604 57.338 56.100 -0.609 0.000 0.955 73 R CB -0.211 29.766 30.300 -0.538 0.000 0.851 73 R HN 0.194 nan 8.270 nan 0.000 0.432 74 I N 1.027 121.522 120.570 -0.125 0.000 2.439 74 I HA -0.055 4.118 4.170 0.004 0.000 0.251 74 I C 2.043 178.129 176.117 -0.051 0.000 1.139 74 I CA 1.216 62.471 61.300 -0.074 0.000 1.438 74 I CB -0.223 37.746 38.000 -0.051 0.000 1.085 74 I HN 0.281 nan 8.210 nan 0.000 0.427 75 A N -0.239 122.568 122.820 -0.022 0.000 1.877 75 A HA -0.299 4.023 4.320 0.004 0.000 0.216 75 A C 2.387 179.972 177.584 0.001 0.000 1.186 75 A CA 2.033 54.073 52.037 0.006 0.000 0.620 75 A CB -1.362 17.666 19.000 0.048 0.000 0.822 75 A HN 0.584 nan 8.150 nan 0.000 0.443 76 Y N 0.586 120.829 120.300 -0.095 0.000 2.097 76 Y HA -0.178 4.374 4.550 0.004 0.000 0.282 76 Y C 1.928 177.771 175.900 -0.095 0.000 1.152 76 Y CA 2.006 60.048 58.100 -0.098 0.000 1.136 76 Y CB -0.423 37.956 38.460 -0.135 0.000 0.975 76 Y HN 0.201 nan 8.280 nan 0.000 0.498 77 L N -0.317 120.768 121.223 -0.230 0.000 2.201 77 L HA -0.154 4.188 4.340 0.004 0.000 0.212 77 L C 2.237 178.966 176.870 -0.236 0.000 1.105 77 L CA 1.769 56.446 54.840 -0.272 0.000 0.775 77 L CB -0.796 41.201 42.059 -0.103 0.000 0.913 77 L HN 0.413 nan 8.230 nan 0.000 0.440 78 T N -4.612 109.842 114.554 -0.167 0.000 3.107 78 T HA 0.067 4.420 4.350 0.004 0.000 0.249 78 T C 0.654 175.284 174.700 -0.116 0.000 1.096 78 T CA -0.162 61.868 62.100 -0.117 0.000 1.012 78 T CB -0.024 68.803 68.868 -0.069 0.000 0.977 78 T HN 0.367 nan 8.240 nan 0.000 0.527 79 E N 0.337 120.438 120.200 -0.166 0.000 2.586 79 E HA -0.173 4.179 4.350 0.004 0.000 0.259 79 E C 0.230 176.807 176.600 -0.038 0.000 1.107 79 E CA 0.052 56.380 56.400 -0.121 0.000 0.754 79 E CB -2.063 27.570 29.700 -0.112 0.000 1.335 79 E HN 0.844 nan 8.360 nan 0.000 0.411 80 A N 1.445 124.252 122.820 -0.021 0.000 2.477 80 A HA 0.199 4.522 4.320 0.004 0.000 0.246 80 A C 0.467 178.083 177.584 0.055 0.000 1.078 80 A CA 0.075 52.120 52.037 0.013 0.000 0.770 80 A CB 0.514 19.520 19.000 0.011 0.000 1.011 80 A HN 0.223 nan 8.150 nan 0.000 0.494 81 K N 2.633 123.066 120.400 0.055 0.000 2.383 81 K HA 0.322 4.645 4.320 0.004 0.000 0.286 81 K C -0.754 175.898 176.600 0.086 0.000 1.051 81 K CA -0.237 56.099 56.287 0.081 0.000 0.974 81 K CB 0.268 32.800 32.500 0.055 0.000 0.968 81 K HN 0.434 nan 8.250 nan 0.000 0.475 82 V N 5.249 125.248 119.914 0.141 0.000 2.455 82 V HA -0.003 4.120 4.120 0.004 0.000 0.273 82 V C 1.387 177.499 176.094 0.031 0.000 1.045 82 V CA -0.018 62.351 62.300 0.115 0.000 0.976 82 V CB 1.094 33.062 31.823 0.241 0.000 0.993 82 V HN 0.958 nan 8.190 nan 0.000 0.475 83 E N 4.729 124.928 120.200 -0.001 0.000 2.022 83 E HA 0.040 4.393 4.350 0.004 0.000 0.190 83 E C 0.346 176.905 176.600 -0.069 0.000 0.973 83 E CA 0.798 57.180 56.400 -0.029 0.000 0.816 83 E CB 0.404 30.090 29.700 -0.023 0.000 0.781 83 E HN 0.648 nan 8.360 nan 0.000 0.456 84 K N 0.011 120.365 120.400 -0.076 0.000 2.477 84 K HA 0.499 4.822 4.320 0.004 0.000 0.255 84 K C -1.189 175.329 176.600 -0.138 0.000 0.952 84 K CA -0.585 55.635 56.287 -0.111 0.000 0.826 84 K CB 2.303 34.746 32.500 -0.096 0.000 1.331 84 K HN 0.024 nan 8.250 nan 0.000 0.437 85 L N 1.140 122.246 121.223 -0.195 0.000 2.346 85 L HA 0.489 4.831 4.340 0.004 0.000 0.276 85 L C -0.696 176.025 176.870 -0.250 0.000 1.006 85 L CA -1.067 53.632 54.840 -0.236 0.000 0.817 85 L CB 1.914 43.736 42.059 -0.395 0.000 1.272 85 L HN 0.667 nan 8.230 nan 0.000 0.421 86 c N 4.895 123.343 118.600 -0.253 0.000 2.285 86 c HA 0.763 5.335 4.570 0.004 0.000 0.335 86 c C 0.111 173.982 174.090 -0.364 0.000 1.267 86 c CA -0.420 55.719 56.329 -0.317 0.000 1.762 86 c CB -0.062 42.255 42.510 -0.322 0.000 2.365 86 c HN 0.616 nan 8.230 nan 0.000 0.527 87 V N 4.570 124.272 119.914 -0.352 0.000 2.962 87 V HA 0.689 4.812 4.120 0.004 0.000 0.313 87 V C -0.840 175.092 176.094 -0.271 0.000 1.099 87 V CA -0.892 61.279 62.300 -0.215 0.000 0.971 87 V CB 1.666 33.568 31.823 0.131 0.000 1.028 87 V HN 0.914 nan 8.190 nan 0.000 0.430 88 W N 3.584 124.890 121.300 0.009 0.000 2.311 88 W HA 0.338 5.000 4.660 0.003 0.000 0.310 88 W C 0.506 177.000 176.519 -0.042 0.000 1.274 88 W CA -0.065 57.276 57.345 -0.006 0.000 1.215 88 W CB 1.231 30.708 29.460 0.029 0.000 1.227 88 W HN 1.021 nan 8.180 nan 0.000 0.523 89 N N 1.260 119.987 118.700 0.045 0.000 2.235 89 N HA -0.139 4.604 4.740 0.004 0.000 0.209 89 N C 0.415 175.956 175.510 0.051 0.000 1.122 89 N CA 0.017 52.933 53.050 -0.223 0.000 0.845 89 N CB -0.514 37.737 38.487 -0.393 0.000 1.004 89 N HN 0.269 nan 8.380 nan 0.000 0.499 90 N N 0.307 119.095 118.700 0.146 0.000 2.314 90 N HA 0.014 4.756 4.740 0.004 0.000 0.200 90 N C -0.512 175.074 175.510 0.128 0.000 1.135 90 N CA 0.114 53.238 53.050 0.124 0.000 0.835 90 N CB 0.304 38.846 38.487 0.093 0.000 0.989 90 N HN 0.018 nan 8.380 nan 0.000 0.478 91 K N -0.147 120.372 120.400 0.199 0.000 2.435 91 K HA 0.453 4.776 4.320 0.004 0.000 0.251 91 K C -0.918 175.829 176.600 0.245 0.000 0.954 91 K CA -0.423 55.973 56.287 0.182 0.000 0.820 91 K CB 1.966 34.570 32.500 0.172 0.000 1.292 91 K HN -0.118 nan 8.250 nan 0.000 0.436 92 T N 2.946 117.580 114.554 0.132 0.000 2.840 92 T HA 0.404 4.757 4.350 0.004 0.000 0.287 92 T C -2.405 172.310 174.700 0.025 0.000 0.991 92 T CA -1.290 60.845 62.100 0.058 0.000 0.964 92 T CB 1.620 70.498 68.868 0.017 0.000 0.954 92 T HN 0.259 nan 8.240 nan 0.000 0.438 93 P HA 0.165 nan 4.420 nan 0.000 0.269 93 P C -0.128 177.243 177.300 0.118 0.000 1.217 93 P CA -0.409 62.660 63.100 -0.052 0.000 0.783 93 P CB 0.336 31.998 31.700 -0.063 0.000 0.898 94 H N -0.291 118.852 119.070 0.121 0.000 2.972 94 H HA 0.255 4.814 4.556 0.004 0.000 0.343 94 H C 0.382 175.929 175.328 0.365 0.000 1.054 94 H CA -0.145 56.074 56.048 0.284 0.000 1.412 94 H CB -0.194 29.825 29.762 0.428 0.000 1.385 94 H HN 0.401 nan 8.280 nan 0.000 0.600 95 A N 4.562 127.679 122.820 0.495 0.000 2.274 95 A HA 0.382 4.705 4.320 0.004 0.000 0.309 95 A C 0.404 178.241 177.584 0.422 0.000 1.226 95 A CA -0.708 51.598 52.037 0.449 0.000 0.853 95 A CB 0.066 19.346 19.000 0.467 0.000 1.146 95 A HN 0.686 nan 8.150 nan 0.000 0.518 96 I N 2.562 123.318 120.570 0.310 0.000 2.533 96 I HA 0.130 4.303 4.170 0.004 0.000 0.284 96 I C 1.335 177.496 176.117 0.073 0.000 1.109 96 I CA 0.171 61.550 61.300 0.132 0.000 1.412 96 I CB 1.364 39.429 38.000 0.108 0.000 1.396 96 I HN 0.800 nan 8.210 nan 0.000 0.543 97 A N 5.502 128.153 122.820 -0.281 0.000 1.993 97 A HA 0.684 5.007 4.320 0.004 0.000 0.207 97 A C 0.846 178.259 177.584 -0.286 0.000 1.224 97 A CA 0.763 52.490 52.037 -0.518 0.000 0.749 97 A CB 0.263 18.454 19.000 -1.347 0.000 0.884 97 A HN 0.756 nan 8.150 nan 0.000 0.467 98 A N -1.099 121.576 122.820 -0.242 0.000 2.612 98 A HA 0.680 5.003 4.320 0.004 0.000 0.293 98 A C -1.305 176.206 177.584 -0.121 0.000 1.075 98 A CA -0.269 51.676 52.037 -0.153 0.000 0.680 98 A CB 0.711 19.615 19.000 -0.161 0.000 1.279 98 A HN 0.640 nan 8.150 nan 0.000 0.411 99 I N 1.000 121.525 120.570 -0.074 0.000 2.647 99 I HA 0.687 4.859 4.170 0.004 0.000 0.295 99 I C -0.347 175.745 176.117 -0.041 0.000 1.078 99 I CA -0.395 60.873 61.300 -0.054 0.000 1.048 99 I CB 2.276 40.270 38.000 -0.011 0.000 1.239 99 I HN 0.875 nan 8.210 nan 0.000 0.421 100 S N 7.221 122.896 115.700 -0.040 0.000 2.500 100 S HA 0.709 5.182 4.470 0.004 0.000 0.301 100 S C -0.833 173.761 174.600 -0.009 0.000 1.092 100 S CA -0.879 57.305 58.200 -0.027 0.000 1.030 100 S CB 1.826 65.004 63.200 -0.037 0.000 1.031 100 S HN 0.621 nan 8.310 nan 0.000 0.483 101 M N 2.540 122.140 119.600 0.000 0.000 2.311 101 M HA 0.757 5.239 4.480 0.004 0.000 0.325 101 M C -0.556 175.747 176.300 0.005 0.000 1.061 101 M CA -0.474 54.833 55.300 0.012 0.000 0.957 101 M CB 2.162 34.774 32.600 0.019 0.000 1.646 101 M HN 1.016 nan 8.290 nan 0.000 0.434 102 A N 3.157 125.982 122.820 0.007 0.000 2.589 102 A HA 0.853 5.175 4.320 0.004 0.000 0.296 102 A C -0.741 176.848 177.584 0.008 0.000 1.062 102 A CA -0.697 51.342 52.037 0.004 0.000 0.686 102 A CB 1.444 20.442 19.000 -0.003 0.000 1.282 102 A HN 0.875 nan 8.150 nan 0.000 0.404 103 N N 0.000 118.704 118.700 0.006 0.000 1.763 103 N HA 0.000 4.743 4.740 0.004 0.000 0.220 103 N CA 0.000 53.054 53.050 0.007 0.000 0.885 103 N CB 0.000 38.491 38.487 0.007 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667