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 1yti_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQFHLWKRPV VTAHIEGQPV EVLLDTGADD SIVTGIELGP HYTPKIVGGI DATA SEQUENCE GGFINTKEYK NVEVEVLGKR IKGTIMTGDT PINIFGRNLL TALGMSLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.251 177.300 -0.081 0.000 1.155 1 P CA 0.000 63.063 63.100 -0.061 0.000 0.800 1 P CB 0.000 31.650 31.700 -0.083 0.000 0.726 2 Q N -0.259 119.448 119.800 -0.156 0.000 2.630 2 Q HA 0.586 4.933 4.340 0.012 0.000 0.295 2 Q C -1.985 173.862 176.000 -0.255 0.000 0.944 2 Q CA -0.598 55.126 55.803 -0.132 0.000 0.766 2 Q CB 1.215 29.863 28.738 -0.151 0.000 1.471 2 Q HN 0.281 nan 8.270 nan 0.000 0.416 3 F N 1.209 121.074 119.950 -0.142 0.000 2.444 3 F HA 0.434 4.944 4.527 -0.029 0.000 0.342 3 F C 0.164 175.869 175.800 -0.159 0.000 1.121 3 F CA -0.551 57.396 58.000 -0.089 0.000 0.997 3 F CB 1.373 40.346 39.000 -0.044 0.000 1.130 3 F HN 0.358 nan 8.300 nan 0.000 0.454 4 H N 5.057 124.225 119.070 0.163 0.000 2.517 4 H HA 0.313 4.901 4.556 0.052 0.000 0.317 4 H C 0.346 175.655 175.328 -0.032 0.000 1.080 4 H CA -0.289 55.799 56.048 0.066 0.000 1.301 4 H CB 1.866 31.750 29.762 0.202 0.000 1.425 4 H HN 0.626 nan 8.280 nan 0.000 0.471 5 L N 2.914 124.040 121.223 -0.161 0.000 2.779 5 L HA 0.047 4.394 4.340 0.012 0.000 0.239 5 L C 0.885 177.616 176.870 -0.232 0.000 1.245 5 L CA -0.026 54.711 54.840 -0.171 0.000 1.064 5 L CB -0.350 41.601 42.059 -0.180 0.000 1.350 5 L HN 0.607 nan 8.230 nan 0.000 0.455 6 W N 0.691 122.051 121.300 0.100 0.000 2.467 6 W HA -0.006 4.669 4.660 0.025 0.000 0.275 6 W C 1.511 178.063 176.519 0.056 0.000 1.239 6 W CA 0.321 57.704 57.345 0.064 0.000 1.266 6 W CB -0.023 29.469 29.460 0.053 0.000 1.112 6 W HN 0.072 nan 8.180 nan 0.000 0.576 7 K N 0.981 121.520 120.400 0.230 0.000 2.295 7 K HA 0.530 4.857 4.320 0.012 0.000 0.239 7 K C -0.149 176.508 176.600 0.095 0.000 0.991 7 K CA -1.118 55.260 56.287 0.152 0.000 0.845 7 K CB 0.427 33.022 32.500 0.159 0.000 1.197 7 K HN -0.040 nan 8.250 nan 0.000 0.441 8 R N 2.116 122.652 120.500 0.059 0.000 2.504 8 R HA 0.042 4.389 4.340 0.012 0.000 0.291 8 R C -1.885 174.424 176.300 0.015 0.000 0.974 8 R CA -1.011 55.099 56.100 0.017 0.000 1.077 8 R CB 0.218 30.521 30.300 0.004 0.000 0.926 8 R HN 0.512 nan 8.270 nan 0.000 0.407 9 P HA 0.078 nan 4.420 nan 0.000 0.260 9 P C -0.834 176.332 177.300 -0.223 0.000 1.651 9 P CA 0.036 63.010 63.100 -0.210 0.000 1.139 9 P CB 0.519 31.947 31.700 -0.454 0.000 1.756 10 V N 4.668 124.559 119.914 -0.040 0.000 2.495 10 V HA 0.461 4.588 4.120 0.012 0.000 0.298 10 V C 0.588 176.699 176.094 0.027 0.000 1.031 10 V CA -0.648 61.623 62.300 -0.048 0.000 0.871 10 V CB 2.172 33.980 31.823 -0.025 0.000 0.988 10 V HN 0.380 nan 8.190 nan 0.000 0.432 11 V N 1.553 121.434 119.914 -0.055 0.000 3.141 11 V HA 0.724 4.851 4.120 0.012 0.000 0.312 11 V C -0.206 175.822 176.094 -0.109 0.000 1.157 11 V CA -0.701 61.590 62.300 -0.016 0.000 1.041 11 V CB 2.043 33.893 31.823 0.044 0.000 1.071 11 V HN 0.672 nan 8.190 nan 0.000 0.441 12 T N 2.006 116.515 114.554 -0.074 0.000 2.845 12 T HA 0.787 5.145 4.350 0.012 0.000 0.288 12 T C 0.029 174.649 174.700 -0.135 0.000 0.980 12 T CA 0.353 62.379 62.100 -0.123 0.000 1.071 12 T CB 1.227 70.045 68.868 -0.083 0.000 0.941 12 T HN 1.381 nan 8.240 nan 0.000 0.487 13 A N 2.709 125.406 122.820 -0.205 0.000 2.423 13 A HA 0.720 5.047 4.320 0.012 0.000 0.304 13 A C -1.265 176.176 177.584 -0.237 0.000 1.104 13 A CA -0.805 51.171 52.037 -0.102 0.000 0.757 13 A CB 0.868 19.839 19.000 -0.049 0.000 1.313 13 A HN 0.940 nan 8.150 nan 0.000 0.423 14 H N 0.920 120.034 119.070 0.074 0.000 2.551 14 H HA 0.479 5.042 4.556 0.011 0.000 0.321 14 H C -0.686 174.685 175.328 0.072 0.000 1.028 14 H CA -0.320 55.762 56.048 0.056 0.000 1.215 14 H CB 1.022 30.808 29.762 0.040 0.000 1.414 14 H HN 0.377 nan 8.280 nan 0.000 0.480 15 I N 3.195 123.837 120.570 0.119 0.000 2.330 15 I HA 0.116 4.293 4.170 0.012 0.000 0.289 15 I C 0.436 176.592 176.117 0.066 0.000 1.001 15 I CA -0.648 60.708 61.300 0.093 0.000 1.193 15 I CB 0.852 38.893 38.000 0.068 0.000 1.345 15 I HN 0.750 nan 8.210 nan 0.000 0.461 16 E N 5.063 125.297 120.200 0.057 0.000 2.269 16 E HA -0.269 4.088 4.350 0.012 0.000 0.223 16 E C 1.278 177.906 176.600 0.047 0.000 1.244 16 E CA 1.007 57.427 56.400 0.033 0.000 0.713 16 E CB -1.216 28.483 29.700 -0.002 0.000 1.178 16 E HN 1.157 nan 8.360 nan 0.000 0.370 17 G N -0.412 108.439 108.800 0.085 0.000 2.253 17 G HA2 -0.368 3.599 3.960 0.012 0.000 0.251 17 G HA3 -0.368 3.599 3.960 0.012 0.000 0.251 17 G C 0.231 175.235 174.900 0.172 0.000 0.998 17 G CA 0.562 45.721 45.100 0.098 0.000 0.621 17 G HN 0.382 nan 8.290 nan 0.000 0.524 18 Q N 2.014 121.890 119.800 0.126 0.000 2.267 18 Q HA 0.467 4.814 4.340 0.012 0.000 0.255 18 Q C -2.361 173.660 176.000 0.036 0.000 0.923 18 Q CA -1.689 54.167 55.803 0.089 0.000 0.925 18 Q CB 1.889 30.646 28.738 0.032 0.000 1.195 18 Q HN 0.348 nan 8.270 nan 0.000 0.417 19 P HA 0.153 nan 4.420 nan 0.000 0.286 19 P C -1.107 176.078 177.300 -0.193 0.000 1.269 19 P CA -0.149 62.749 63.100 -0.337 0.000 0.787 19 P CB 1.329 32.875 31.700 -0.258 0.000 0.920 20 V N 3.160 122.947 119.914 -0.213 0.000 2.888 20 V HA 0.287 4.414 4.120 0.012 0.000 0.309 20 V C -0.638 175.356 176.094 -0.166 0.000 1.114 20 V CA -0.790 61.428 62.300 -0.137 0.000 0.940 20 V CB 2.382 34.154 31.823 -0.085 0.000 1.021 20 V HN 0.420 nan 8.190 nan 0.000 0.426 21 E N 3.822 123.942 120.200 -0.133 0.000 2.229 21 E HA 0.482 4.839 4.350 0.012 0.000 0.283 21 E C -0.661 175.832 176.600 -0.180 0.000 1.030 21 E CA -0.001 56.315 56.400 -0.140 0.000 0.836 21 E CB 1.773 31.419 29.700 -0.090 0.000 1.068 21 E HN 0.723 nan 8.360 nan 0.000 0.401 22 V N 0.664 120.419 119.914 -0.264 0.000 2.962 22 V HA 0.519 4.646 4.120 0.012 0.000 0.313 22 V C -0.660 175.273 176.094 -0.268 0.000 1.099 22 V CA -1.298 60.800 62.300 -0.336 0.000 0.971 22 V CB 1.857 33.209 31.823 -0.785 0.000 1.028 22 V HN 0.431 nan 8.190 nan 0.000 0.430 23 L N 3.912 125.021 121.223 -0.189 0.000 2.275 23 L HA 0.593 4.940 4.340 0.012 0.000 0.288 23 L C -0.450 176.333 176.870 -0.145 0.000 1.046 23 L CA -0.260 54.492 54.840 -0.147 0.000 0.805 23 L CB 0.906 42.913 42.059 -0.088 0.000 1.193 23 L HN 0.716 nan 8.230 nan 0.000 0.426 24 L N 5.148 126.254 121.223 -0.194 0.000 2.283 24 L HA 0.351 4.699 4.340 0.012 0.000 0.287 24 L C -0.447 176.356 176.870 -0.111 0.000 1.073 24 L CA -0.154 54.596 54.840 -0.150 0.000 0.822 24 L CB 0.490 42.378 42.059 -0.285 0.000 1.186 24 L HN 0.585 nan 8.230 nan 0.000 0.436 25 D N 2.040 122.417 120.400 -0.038 0.000 2.462 25 D HA 0.110 4.758 4.640 0.012 0.000 0.245 25 D C 1.154 177.444 176.300 -0.018 0.000 1.122 25 D CA -0.395 53.585 54.000 -0.033 0.000 0.864 25 D CB 1.692 42.483 40.800 -0.014 0.000 1.098 25 D HN 0.586 nan 8.370 nan 0.000 0.541 26 T N -0.007 114.529 114.554 -0.029 0.000 3.035 26 T HA 0.033 4.390 4.350 0.012 0.000 0.268 26 T C 1.563 176.255 174.700 -0.012 0.000 1.109 26 T CA 0.662 62.751 62.100 -0.018 0.000 1.119 26 T CB 0.073 68.928 68.868 -0.022 0.000 0.900 26 T HN 0.317 nan 8.240 nan 0.000 0.503 27 G N 0.457 109.248 108.800 -0.014 0.000 3.141 27 G HA2 0.553 4.521 3.960 0.012 0.000 0.218 27 G HA3 0.553 4.521 3.960 0.012 0.000 0.218 27 G C 0.329 175.228 174.900 -0.003 0.000 1.170 27 G CA -0.026 45.068 45.100 -0.010 0.000 0.769 27 G HN 0.799 nan 8.290 nan 0.000 0.546 28 A N 0.052 122.873 122.820 0.002 0.000 2.305 28 A HA 0.565 4.892 4.320 0.012 0.000 0.322 28 A C 0.602 178.190 177.584 0.007 0.000 1.187 28 A CA -0.471 51.572 52.037 0.009 0.000 0.825 28 A CB 1.077 20.089 19.000 0.020 0.000 1.164 28 A HN 0.025 nan 8.150 nan 0.000 0.498 29 D N 0.588 120.992 120.400 0.006 0.000 2.149 29 D HA -0.002 4.645 4.640 0.012 0.000 0.201 29 D C 0.061 176.361 176.300 -0.001 0.000 0.972 29 D CA 1.574 55.575 54.000 0.002 0.000 0.835 29 D CB 0.295 41.096 40.800 0.001 0.000 0.966 29 D HN 0.656 nan 8.370 nan 0.000 0.476 30 D N -1.126 119.277 120.400 0.004 0.000 2.614 30 D HA 0.355 5.002 4.640 0.012 0.000 0.264 30 D C -0.628 175.680 176.300 0.013 0.000 1.092 30 D CA -0.502 53.498 54.000 0.001 0.000 1.071 30 D CB 1.747 42.549 40.800 0.004 0.000 1.443 30 D HN -0.251 nan 8.370 nan 0.000 0.528 31 S N 0.113 115.816 115.700 0.005 0.000 2.501 31 S HA 0.703 5.180 4.470 0.012 0.000 0.301 31 S C -0.171 174.467 174.600 0.062 0.000 1.096 31 S CA -0.719 57.506 58.200 0.040 0.000 1.063 31 S CB 1.463 64.640 63.200 -0.038 0.000 1.042 31 S HN 0.444 nan 8.310 nan 0.000 0.494 32 I N 2.140 122.766 120.570 0.093 0.000 2.656 32 I HA 0.726 4.903 4.170 0.012 0.000 0.292 32 I C -1.638 174.534 176.117 0.092 0.000 1.144 32 I CA -0.603 60.745 61.300 0.080 0.000 1.038 32 I CB 1.500 39.535 38.000 0.057 0.000 1.244 32 I HN 0.464 nan 8.210 nan 0.000 0.420 33 V N 5.406 125.369 119.914 0.083 0.000 3.040 33 V HA 0.670 4.797 4.120 0.012 0.000 0.312 33 V C -0.402 175.716 176.094 0.042 0.000 1.115 33 V CA -0.299 62.044 62.300 0.071 0.000 0.998 33 V CB 2.564 34.448 31.823 0.101 0.000 1.042 33 V HN 0.832 nan 8.190 nan 0.000 0.433 34 T N 0.997 115.565 114.554 0.023 0.000 2.907 34 T HA 0.624 4.981 4.350 0.012 0.000 0.290 34 T C 0.530 175.231 174.700 0.001 0.000 1.066 34 T CA 0.650 62.757 62.100 0.011 0.000 1.012 34 T CB 1.359 70.231 68.868 0.007 0.000 1.184 34 T HN 1.933 nan 8.240 nan 0.000 0.522 35 G N 1.412 110.210 108.800 -0.003 0.000 2.160 35 G HA2 -0.181 3.786 3.960 0.012 0.000 0.251 35 G HA3 -0.181 3.786 3.960 0.012 0.000 0.251 35 G C -0.050 174.843 174.900 -0.012 0.000 1.008 35 G CA 0.513 45.608 45.100 -0.007 0.000 0.724 35 G HN 0.738 nan 8.290 nan 0.000 0.514 36 I N -0.017 120.543 120.570 -0.017 0.000 2.608 36 I HA 0.686 4.864 4.170 0.012 0.000 0.295 36 I C 0.211 176.298 176.117 -0.050 0.000 1.049 36 I CA -0.359 60.924 61.300 -0.029 0.000 1.063 36 I CB 2.007 39.992 38.000 -0.026 0.000 1.248 36 I HN 0.245 nan 8.210 nan 0.000 0.424 37 E N 6.583 126.748 120.200 -0.058 0.000 2.151 37 E HA 0.578 4.935 4.350 0.012 0.000 0.275 37 E C -0.455 176.060 176.600 -0.142 0.000 0.936 37 E CA -0.402 55.955 56.400 -0.071 0.000 0.777 37 E CB 1.621 31.304 29.700 -0.028 0.000 1.108 37 E HN 0.726 nan 8.360 nan 0.000 0.401 38 L N 1.194 122.252 121.223 -0.275 0.000 2.966 38 L HA 0.548 4.896 4.340 0.012 0.000 0.262 38 L C 0.971 177.664 176.870 -0.295 0.000 1.165 38 L CA 0.431 54.994 54.840 -0.461 0.000 0.978 38 L CB 0.645 42.114 42.059 -0.984 0.000 1.337 38 L HN 0.988 nan 8.230 nan 0.000 0.563 39 G N 0.830 109.638 108.800 0.014 0.000 2.355 39 G HA2 -0.052 3.916 3.960 0.012 0.000 0.619 39 G HA3 -0.052 3.916 3.960 0.012 0.000 0.619 39 G C -2.690 172.490 174.900 0.467 0.000 1.337 39 G CA -0.376 44.873 45.100 0.249 0.000 0.993 39 G HN -0.172 nan 8.290 nan 0.000 0.599 40 P HA 0.167 nan 4.420 nan 0.000 0.261 40 P C 0.114 177.320 177.300 -0.156 0.000 1.268 40 P CA 0.482 63.675 63.100 0.155 0.000 0.833 40 P CB 0.153 31.848 31.700 -0.008 0.000 1.231 41 H N 0.904 120.066 119.070 0.154 0.000 2.652 41 H HA 0.240 4.803 4.556 0.012 0.000 0.233 41 H C -0.184 175.128 175.328 -0.025 0.000 1.762 41 H CA -0.255 55.798 56.048 0.008 0.000 1.285 41 H CB -0.850 28.953 29.762 0.067 0.000 1.668 41 H HN 0.200 nan 8.280 nan 0.000 0.550 42 Y N -1.607 118.600 120.300 -0.155 0.000 2.602 42 Y HA 0.713 5.270 4.550 0.012 0.000 0.342 42 Y C -0.405 175.349 175.900 -0.243 0.000 1.029 42 Y CA -1.617 56.236 58.100 -0.412 0.000 1.080 42 Y CB 0.876 38.831 38.460 -0.841 0.000 1.284 42 Y HN 0.031 nan 8.280 nan 0.000 0.485 43 T N 2.230 116.771 114.554 -0.022 0.000 2.859 43 T HA 0.488 4.845 4.350 0.012 0.000 0.281 43 T C -2.900 171.880 174.700 0.132 0.000 1.005 43 T CA -1.865 60.235 62.100 0.001 0.000 1.025 43 T CB 1.339 70.190 68.868 -0.028 0.000 0.977 43 T HN 0.416 nan 8.240 nan 0.000 0.458 44 P HA 0.358 nan 4.420 nan 0.000 0.271 44 P C -0.399 176.914 177.300 0.021 0.000 1.216 44 P CA -0.449 62.708 63.100 0.094 0.000 0.776 44 P CB 0.583 32.334 31.700 0.086 0.000 0.881 45 K N 2.254 122.654 120.400 -0.000 0.000 2.469 45 K HA 0.653 4.980 4.320 0.012 0.000 0.268 45 K C -0.520 176.070 176.600 -0.016 0.000 1.027 45 K CA -0.734 55.544 56.287 -0.015 0.000 0.893 45 K CB 2.150 34.642 32.500 -0.015 0.000 1.460 45 K HN 0.470 nan 8.250 nan 0.000 0.449 46 I N -1.238 119.313 120.570 -0.030 0.000 2.569 46 I HA 0.504 4.681 4.170 0.012 0.000 0.290 46 I C -0.150 175.960 176.117 -0.011 0.000 1.088 46 I CA -1.300 59.986 61.300 -0.023 0.000 1.047 46 I CB 1.863 39.789 38.000 -0.123 0.000 1.237 46 I HN 0.233 nan 8.210 nan 0.000 0.421 47 V N 1.519 121.458 119.914 0.042 0.000 2.581 47 V HA 0.971 5.098 4.120 0.012 0.000 0.303 47 V C 0.329 176.485 176.094 0.104 0.000 1.041 47 V CA -0.296 62.032 62.300 0.047 0.000 0.907 47 V CB 1.223 33.071 31.823 0.042 0.000 0.994 47 V HN 0.965 nan 8.190 nan 0.000 0.442 48 G N 1.584 110.438 108.800 0.090 0.000 2.371 48 G HA2 0.735 4.703 3.960 0.012 0.000 0.326 48 G HA3 0.735 4.703 3.960 0.012 0.000 0.326 48 G C -0.050 174.899 174.900 0.082 0.000 1.127 48 G CA -0.040 45.141 45.100 0.135 0.000 0.885 48 G HN 1.328 nan 8.290 nan 0.000 0.477 49 G N -0.086 108.759 108.800 0.075 0.000 3.264 49 G HA2 0.425 4.392 3.960 0.012 0.000 0.168 49 G HA3 0.425 4.392 3.960 0.012 0.000 0.168 49 G C 0.676 175.594 174.900 0.031 0.000 1.145 49 G CA -0.404 44.721 45.100 0.041 0.000 0.855 49 G HN 0.386 nan 8.290 nan 0.000 0.629 50 I N 1.117 121.696 120.570 0.014 0.000 2.162 50 I HA 0.024 4.201 4.170 0.012 0.000 0.238 50 I C 2.826 178.942 176.117 -0.002 0.000 1.076 50 I CA 1.929 63.232 61.300 0.006 0.000 1.353 50 I CB -1.118 36.881 38.000 -0.001 0.000 1.063 50 I HN 0.500 nan 8.210 nan 0.000 0.408 51 G N -0.443 108.349 108.800 -0.013 0.000 2.920 51 G HA2 0.381 4.349 3.960 0.012 0.000 0.208 51 G HA3 0.381 4.349 3.960 0.012 0.000 0.208 51 G C 0.752 175.617 174.900 -0.058 0.000 1.159 51 G CA 0.730 45.812 45.100 -0.032 0.000 0.784 51 G HN 0.682 nan 8.290 nan 0.000 0.535 52 G N -0.540 108.231 108.800 -0.047 0.000 2.291 52 G HA2 0.402 4.370 3.960 0.012 0.000 0.249 52 G HA3 0.402 4.370 3.960 0.012 0.000 0.249 52 G C -0.860 174.027 174.900 -0.021 0.000 1.340 52 G CA -0.391 44.642 45.100 -0.111 0.000 1.017 52 G HN 0.826 nan 8.290 nan 0.000 0.470 53 F N -0.148 119.800 119.950 -0.003 0.000 2.620 53 F HA 0.912 5.446 4.527 0.011 0.000 0.320 53 F C -0.071 175.727 175.800 -0.004 0.000 1.069 53 F CA -1.577 56.420 58.000 -0.004 0.000 0.953 53 F CB 1.305 40.303 39.000 -0.003 0.000 1.322 53 F HN 0.810 nan 8.300 nan 0.000 0.479 54 I N -0.694 120.043 120.570 0.278 0.000 3.042 54 I HA 0.575 4.753 4.170 0.012 0.000 0.310 54 I C -1.188 175.026 176.117 0.161 0.000 1.117 54 I CA -1.210 60.192 61.300 0.171 0.000 1.003 54 I CB 2.210 40.254 38.000 0.075 0.000 1.228 54 I HN 0.491 nan 8.210 nan 0.000 0.443 55 N N 2.354 121.117 118.700 0.105 0.000 2.455 55 N HA 0.424 5.172 4.740 0.012 0.000 0.280 55 N C -0.439 175.083 175.510 0.020 0.000 1.055 55 N CA -0.095 52.990 53.050 0.059 0.000 0.961 55 N CB 1.824 40.338 38.487 0.045 0.000 1.121 55 N HN 0.880 nan 8.380 nan 0.000 0.476 56 T N -1.369 113.184 114.554 -0.001 0.000 2.888 56 T HA 0.537 4.894 4.350 0.012 0.000 0.288 56 T C -0.436 174.213 174.700 -0.086 0.000 1.063 56 T CA -0.902 61.182 62.100 -0.027 0.000 1.010 56 T CB 1.860 70.728 68.868 -0.001 0.000 1.214 56 T HN 0.215 nan 8.240 nan 0.000 0.533 57 K N 1.129 121.444 120.400 -0.141 0.000 2.483 57 K HA 0.349 4.676 4.320 0.012 0.000 0.256 57 K C -0.704 175.738 176.600 -0.263 0.000 0.961 57 K CA -0.521 55.575 56.287 -0.318 0.000 0.873 57 K CB 1.778 33.888 32.500 -0.651 0.000 1.107 57 K HN 0.655 nan 8.250 nan 0.000 0.432 58 E N 3.633 123.711 120.200 -0.204 0.000 2.200 58 E HA 0.152 4.509 4.350 0.012 0.000 0.283 58 E C -1.260 175.179 176.600 -0.268 0.000 1.015 58 E CA -0.531 55.786 56.400 -0.140 0.000 0.819 58 E CB 0.643 30.313 29.700 -0.050 0.000 1.081 58 E HN 0.389 nan 8.360 nan 0.000 0.397 59 Y N 3.091 123.441 120.300 0.084 0.000 2.364 59 Y HA 0.345 4.902 4.550 0.011 0.000 0.340 59 Y C 0.373 176.302 175.900 0.047 0.000 0.975 59 Y CA -0.739 57.413 58.100 0.088 0.000 1.089 59 Y CB 1.554 40.060 38.460 0.077 0.000 1.192 59 Y HN 0.254 nan 8.280 nan 0.000 0.454 60 K N 1.240 121.739 120.400 0.164 0.000 2.185 60 K HA 0.313 4.640 4.320 0.012 0.000 0.240 60 K C -0.378 176.272 176.600 0.083 0.000 0.983 60 K CA -1.115 55.227 56.287 0.090 0.000 0.873 60 K CB 1.169 33.699 32.500 0.050 0.000 1.118 60 K HN 0.699 nan 8.250 nan 0.000 0.441 61 N N -0.158 118.569 118.700 0.043 0.000 2.699 61 N HA -0.172 4.575 4.740 0.012 0.000 0.256 61 N C -0.996 174.532 175.510 0.031 0.000 0.993 61 N CA 0.219 53.285 53.050 0.027 0.000 0.759 61 N CB -1.007 37.492 38.487 0.020 0.000 0.906 61 N HN 0.176 nan 8.380 nan 0.000 0.541 62 V N 0.022 119.954 119.914 0.030 0.000 2.686 62 V HA 0.193 4.320 4.120 0.012 0.000 0.295 62 V C 0.810 176.907 176.094 0.005 0.000 1.057 62 V CA -0.453 61.858 62.300 0.019 0.000 1.012 62 V CB 1.786 33.621 31.823 0.019 0.000 1.006 62 V HN 0.247 nan 8.190 nan 0.000 0.477 63 E N 2.749 122.955 120.200 0.011 0.000 2.146 63 E HA 0.552 4.909 4.350 0.012 0.000 0.282 63 E C -1.611 175.014 176.600 0.041 0.000 0.989 63 E CA -0.340 56.072 56.400 0.019 0.000 0.799 63 E CB 1.530 31.241 29.700 0.019 0.000 1.088 63 E HN 0.495 nan 8.360 nan 0.000 0.397 64 V N 4.642 124.584 119.914 0.046 0.000 2.577 64 V HA 0.290 4.418 4.120 0.012 0.000 0.303 64 V C -0.535 175.625 176.094 0.109 0.000 1.042 64 V CA -0.813 61.540 62.300 0.089 0.000 0.872 64 V CB 1.745 33.588 31.823 0.033 0.000 0.998 64 V HN 0.718 nan 8.190 nan 0.000 0.423 65 E N 3.445 123.740 120.200 0.160 0.000 2.165 65 E HA 0.740 5.097 4.350 0.012 0.000 0.266 65 E C -1.911 174.805 176.600 0.193 0.000 0.889 65 E CA -0.369 56.122 56.400 0.151 0.000 0.756 65 E CB 2.318 32.100 29.700 0.137 0.000 1.131 65 E HN 0.516 nan 8.360 nan 0.000 0.411 66 V N 5.628 125.643 119.914 0.168 0.000 3.077 66 V HA 0.234 4.361 4.120 0.012 0.000 0.299 66 V C -0.236 175.939 176.094 0.135 0.000 1.276 66 V CA -0.574 61.828 62.300 0.171 0.000 0.993 66 V CB 1.630 33.610 31.823 0.262 0.000 1.076 66 V HN 0.997 nan 8.190 nan 0.000 0.434 67 L N 5.588 126.882 121.223 0.118 0.000 3.781 67 L HA -0.199 4.148 4.340 0.012 0.000 0.426 67 L C 1.213 178.127 176.870 0.074 0.000 1.197 67 L CA 1.030 55.929 54.840 0.099 0.000 0.907 67 L CB -1.267 40.866 42.059 0.124 0.000 1.812 67 L HN 1.635 nan 8.230 nan 0.000 0.956 68 G N -0.026 108.816 108.800 0.069 0.000 2.246 68 G HA2 -0.286 3.682 3.960 0.012 0.000 0.273 68 G HA3 -0.286 3.682 3.960 0.012 0.000 0.273 68 G C 0.099 175.028 174.900 0.049 0.000 1.055 68 G CA 0.727 45.857 45.100 0.051 0.000 0.851 68 G HN 0.711 nan 8.290 nan 0.000 0.500 69 K N -3.034 117.403 120.400 0.062 0.000 2.551 69 K HA 0.866 5.193 4.320 0.012 0.000 0.269 69 K C -0.769 175.868 176.600 0.061 0.000 0.949 69 K CA -0.421 55.897 56.287 0.053 0.000 0.849 69 K CB 1.092 33.622 32.500 0.050 0.000 1.411 69 K HN 1.020 nan 8.250 nan 0.000 0.432 70 R N 1.936 122.462 120.500 0.045 0.000 2.393 70 R HA 0.717 5.064 4.340 0.012 0.000 0.315 70 R C 0.016 176.334 176.300 0.030 0.000 0.952 70 R CA -0.631 55.494 56.100 0.042 0.000 0.842 70 R CB -0.029 30.289 30.300 0.029 0.000 1.163 70 R HN 0.805 nan 8.270 nan 0.000 0.450 71 I N -2.972 117.613 120.570 0.026 0.000 3.042 71 I HA 0.974 5.151 4.170 0.012 0.000 0.310 71 I C -0.025 176.091 176.117 -0.002 0.000 1.117 71 I CA -1.353 59.951 61.300 0.007 0.000 1.003 71 I CB 2.503 40.501 38.000 -0.002 0.000 1.228 71 I HN 0.657 nan 8.210 nan 0.000 0.443 72 K N 1.767 122.160 120.400 -0.012 0.000 2.259 72 K HA 0.932 5.259 4.320 0.012 0.000 0.252 72 K C -0.444 176.137 176.600 -0.030 0.000 0.936 72 K CA -0.203 56.076 56.287 -0.014 0.000 0.810 72 K CB 1.424 33.921 32.500 -0.004 0.000 1.143 72 K HN 1.358 nan 8.250 nan 0.000 0.427 73 G N -0.355 108.422 108.800 -0.039 0.000 2.619 73 G HA2 0.532 4.500 3.960 0.012 0.000 0.305 73 G HA3 0.532 4.500 3.960 0.012 0.000 0.305 73 G C -0.861 174.021 174.900 -0.031 0.000 1.330 73 G CA -0.269 44.802 45.100 -0.050 0.000 0.789 73 G HN 0.641 nan 8.290 nan 0.000 0.487 74 T N 1.532 116.067 114.554 -0.032 0.000 2.780 74 T HA 0.548 4.905 4.350 0.012 0.000 0.294 74 T C -0.016 174.680 174.700 -0.007 0.000 0.949 74 T CA 0.116 62.217 62.100 0.002 0.000 1.074 74 T CB 0.486 69.354 68.868 -0.000 0.000 0.910 74 T HN 0.294 nan 8.240 nan 0.000 0.501 75 I N 3.470 124.075 120.570 0.057 0.000 2.608 75 I HA 0.458 4.635 4.170 0.012 0.000 0.295 75 I C -0.030 176.176 176.117 0.149 0.000 1.049 75 I CA -0.876 60.463 61.300 0.065 0.000 1.063 75 I CB 2.065 40.103 38.000 0.063 0.000 1.248 75 I HN 0.529 nan 8.210 nan 0.000 0.424 76 M N 3.811 123.480 119.600 0.116 0.000 2.578 76 M HA 0.468 4.955 4.480 0.012 0.000 0.321 76 M C -0.076 176.308 176.300 0.141 0.000 1.182 76 M CA -0.586 54.788 55.300 0.124 0.000 0.965 76 M CB 2.473 35.107 32.600 0.056 0.000 1.694 76 M HN 0.681 nan 8.290 nan 0.000 0.461 77 T N -0.997 113.647 114.554 0.150 0.000 2.908 77 T HA 0.964 5.321 4.350 0.012 0.000 0.290 77 T C -0.258 174.466 174.700 0.040 0.000 1.034 77 T CA -0.615 61.544 62.100 0.098 0.000 1.010 77 T CB 2.149 71.085 68.868 0.115 0.000 1.068 77 T HN 0.964 nan 8.240 nan 0.000 0.481 78 G N 0.308 109.123 108.800 0.025 0.000 2.340 78 G HA2 0.401 4.368 3.960 0.012 0.000 0.299 78 G HA3 0.401 4.368 3.960 0.012 0.000 0.299 78 G C -1.729 173.178 174.900 0.012 0.000 1.291 78 G CA -0.726 44.380 45.100 0.010 0.000 0.841 78 G HN 0.678 nan 8.290 nan 0.000 0.500 79 D N 0.757 121.162 120.400 0.010 0.000 2.741 79 D HA 0.426 5.073 4.640 0.012 0.000 0.233 79 D C 0.516 176.821 176.300 0.007 0.000 1.160 79 D CA 0.063 54.067 54.000 0.006 0.000 1.003 79 D CB 0.047 40.848 40.800 0.002 0.000 1.064 79 D HN 0.369 nan 8.370 nan 0.000 0.503 80 T N 0.909 115.470 114.554 0.011 0.000 2.889 80 T HA 0.259 4.616 4.350 0.012 0.000 0.291 80 T C -1.196 173.506 174.700 0.004 0.000 0.995 80 T CA -1.581 60.526 62.100 0.011 0.000 1.092 80 T CB 1.343 70.222 68.868 0.020 0.000 0.954 80 T HN 0.160 nan 8.240 nan 0.000 0.506 81 P HA 0.196 nan 4.420 nan 0.000 0.229 81 P C 0.180 177.476 177.300 -0.007 0.000 1.160 81 P CA 0.454 63.551 63.100 -0.005 0.000 0.777 81 P CB 0.228 31.924 31.700 -0.006 0.000 0.814 82 I N -0.857 119.710 120.570 -0.005 0.000 2.913 82 I HA 0.347 4.524 4.170 0.012 0.000 0.302 82 I C -1.567 174.547 176.117 -0.006 0.000 1.246 82 I CA -1.119 60.174 61.300 -0.012 0.000 1.010 82 I CB 2.339 40.329 38.000 -0.016 0.000 1.259 82 I HN -0.341 nan 8.210 nan 0.000 0.434 83 N N 7.310 126.000 118.700 -0.016 0.000 2.479 83 N HA 0.492 5.240 4.740 0.012 0.000 0.285 83 N C -1.101 174.407 175.510 -0.004 0.000 1.075 83 N CA -0.267 52.783 53.050 0.001 0.000 0.967 83 N CB 1.666 40.144 38.487 -0.015 0.000 1.137 83 N HN 0.366 nan 8.380 nan 0.000 0.472 84 I N 1.310 121.918 120.570 0.063 0.000 2.406 84 I HA 0.401 4.578 4.170 0.012 0.000 0.290 84 I C -0.621 175.660 176.117 0.273 0.000 0.999 84 I CA -0.602 60.753 61.300 0.091 0.000 1.124 84 I CB 0.765 38.807 38.000 0.071 0.000 1.289 84 I HN 0.162 nan 8.210 nan 0.000 0.441 85 F N 3.933 123.862 119.950 -0.035 0.000 2.361 85 F HA 0.619 5.149 4.527 0.005 0.000 0.364 85 F C 1.010 176.790 175.800 -0.033 0.000 1.120 85 F CA -0.922 57.061 58.000 -0.029 0.000 1.102 85 F CB 1.400 40.381 39.000 -0.033 0.000 1.183 85 F HN 0.566 nan 8.300 nan 0.000 0.476 86 G N 3.375 112.239 108.800 0.105 0.000 2.525 86 G HA2 0.224 4.192 3.960 0.012 0.000 0.287 86 G HA3 0.224 4.192 3.960 0.012 0.000 0.287 86 G C 1.039 175.949 174.900 0.017 0.000 1.350 86 G CA -0.594 44.532 45.100 0.043 0.000 1.039 86 G HN 0.609 nan 8.290 nan 0.000 0.513 87 R N 0.096 120.599 120.500 0.005 0.000 2.159 87 R HA -0.147 4.200 4.340 0.012 0.000 0.237 87 R C 2.477 178.768 176.300 -0.014 0.000 1.131 87 R CA 1.491 57.590 56.100 -0.001 0.000 0.982 87 R CB -0.131 30.168 30.300 -0.001 0.000 0.868 87 R HN 0.708 nan 8.270 nan 0.000 0.453 88 N N 1.043 119.726 118.700 -0.028 0.000 2.166 88 N HA -0.195 4.552 4.740 0.012 0.000 0.186 88 N C 1.607 177.076 175.510 -0.067 0.000 1.019 88 N CA 1.519 54.543 53.050 -0.043 0.000 0.856 88 N CB -0.408 38.050 38.487 -0.048 0.000 0.993 88 N HN 0.279 nan 8.380 nan 0.000 0.426 89 L N 0.029 121.190 121.223 -0.104 0.000 2.307 89 L HA 0.178 4.526 4.340 0.012 0.000 0.211 89 L C 2.453 179.296 176.870 -0.044 0.000 1.099 89 L CA 0.127 54.883 54.840 -0.139 0.000 0.816 89 L CB -0.208 41.630 42.059 -0.367 0.000 0.952 89 L HN 0.028 nan 8.230 nan 0.000 0.455 90 L N -0.022 121.201 121.223 -0.000 0.000 2.141 90 L HA -0.142 4.205 4.340 0.012 0.000 0.209 90 L C 2.816 179.697 176.870 0.019 0.000 1.094 90 L CA 1.768 56.626 54.840 0.031 0.000 0.763 90 L CB -1.173 40.902 42.059 0.027 0.000 0.908 90 L HN 0.456 nan 8.230 nan 0.000 0.437 91 T N -2.304 112.252 114.554 0.004 0.000 2.821 91 T HA -0.075 4.282 4.350 0.012 0.000 0.267 91 T C 1.988 176.691 174.700 0.005 0.000 1.046 91 T CA 0.882 62.985 62.100 0.005 0.000 1.139 91 T CB -0.291 68.576 68.868 -0.002 0.000 0.871 91 T HN 0.286 nan 8.240 nan 0.000 0.454 92 A N 1.387 124.204 122.820 -0.005 0.000 2.067 92 A HA 0.288 4.615 4.320 0.012 0.000 0.219 92 A C 2.216 179.808 177.584 0.013 0.000 1.158 92 A CA 0.804 52.839 52.037 -0.004 0.000 0.661 92 A CB -0.745 18.240 19.000 -0.024 0.000 0.801 92 A HN 0.590 nan 8.150 nan 0.000 0.452 93 L N -0.830 120.410 121.223 0.028 0.000 2.611 93 L HA 0.203 4.550 4.340 0.012 0.000 0.229 93 L C 1.381 178.280 176.870 0.048 0.000 1.137 93 L CA 0.319 55.190 54.840 0.051 0.000 0.901 93 L CB -0.536 41.573 42.059 0.084 0.000 1.098 93 L HN 0.520 nan 8.230 nan 0.000 0.456 94 G N 1.288 110.109 108.800 0.034 0.000 2.338 94 G HA2 -0.302 3.666 3.960 0.012 0.000 0.296 94 G HA3 -0.302 3.666 3.960 0.012 0.000 0.296 94 G C 0.041 174.964 174.900 0.038 0.000 1.040 94 G CA 0.197 45.315 45.100 0.030 0.000 1.004 94 G HN 0.300 nan 8.290 nan 0.000 0.509 95 M N 0.501 120.125 119.600 0.040 0.000 2.423 95 M HA 0.594 5.081 4.480 0.012 0.000 0.335 95 M C 0.497 176.816 176.300 0.032 0.000 1.177 95 M CA -0.369 54.958 55.300 0.045 0.000 1.038 95 M CB 2.070 34.699 32.600 0.049 0.000 1.641 95 M HN 0.548 nan 8.290 nan 0.000 0.455 96 S N 1.828 117.548 115.700 0.033 0.000 2.595 96 S HA 0.710 5.187 4.470 0.012 0.000 0.281 96 S C -1.258 173.364 174.600 0.038 0.000 1.117 96 S CA -1.041 57.177 58.200 0.031 0.000 0.873 96 S CB 1.826 65.040 63.200 0.023 0.000 1.108 96 S HN 0.593 nan 8.310 nan 0.000 0.477 97 L N 2.373 123.626 121.223 0.050 0.000 2.265 97 L HA 0.610 4.957 4.340 0.012 0.000 0.288 97 L C -0.921 176.017 176.870 0.113 0.000 1.058 97 L CA 0.006 54.889 54.840 0.070 0.000 0.809 97 L CB 0.279 42.379 42.059 0.068 0.000 1.179 97 L HN 0.783 nan 8.230 nan 0.000 0.429 98 N N 4.149 122.908 118.700 0.099 0.000 2.370 98 N HA 0.767 5.514 4.740 0.012 0.000 0.303 98 N C -1.055 174.559 175.510 0.174 0.000 1.103 98 N CA -0.206 52.886 53.050 0.070 0.000 0.848 98 N CB 1.523 40.010 38.487 0.000 0.000 1.235 98 N HN 0.450 nan 8.380 nan 0.000 0.496 99 F N 0.000 119.951 119.950 0.001 0.000 2.286 99 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 99 F CA 0.000 58.004 58.000 0.006 0.000 1.383 99 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574