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 3fol_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQKTPQIQV YSRHPPENGK PNILNcYVTQ FHPPHIEIQM LKNGKKIPKV DATA SEQUENCE EMSDMSFSKD WSFYILAHTE FTPTETDTYA cRVKHDSMAE PKTVYWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.316 176.300 0.027 0.000 1.140 0 M CA 0.000 55.309 55.300 0.014 0.000 0.988 0 M CB 0.000 32.622 32.600 0.037 0.000 1.302 1 I N 4.125 124.700 120.570 0.009 0.000 2.353 1 I HA 0.327 4.505 4.170 0.013 0.000 0.293 1 I C 0.241 176.409 176.117 0.086 0.000 0.992 1 I CA -0.260 61.057 61.300 0.028 0.000 1.268 1 I CB 1.698 39.696 38.000 -0.002 0.000 1.387 1 I HN 0.569 nan 8.210 nan 0.000 0.478 2 Q N 5.450 125.329 119.800 0.132 0.000 2.226 2 Q HA 0.553 4.900 4.340 0.013 0.000 0.256 2 Q C -1.003 175.123 176.000 0.210 0.000 0.962 2 Q CA -0.918 55.024 55.803 0.233 0.000 0.887 2 Q CB 1.947 30.814 28.738 0.216 0.000 1.282 2 Q HN 0.428 nan 8.270 nan 0.000 0.449 3 K N 1.001 121.570 120.400 0.282 0.000 2.376 3 K HA 0.375 4.702 4.320 0.013 0.000 0.257 3 K C -1.059 175.670 176.600 0.215 0.000 0.939 3 K CA -0.521 55.892 56.287 0.210 0.000 0.809 3 K CB 1.951 34.565 32.500 0.190 0.000 1.121 3 K HN 0.434 nan 8.250 nan 0.000 0.425 4 T N 5.069 119.714 114.554 0.153 0.000 2.851 4 T HA 0.163 4.520 4.350 0.013 0.000 0.298 4 T C -2.207 172.534 174.700 0.069 0.000 0.977 4 T CA -1.233 60.935 62.100 0.113 0.000 1.126 4 T CB 0.380 69.305 68.868 0.096 0.000 0.916 4 T HN 0.342 nan 8.240 nan 0.000 0.529 5 P HA 0.112 nan 4.420 nan 0.000 0.269 5 P C -0.719 176.596 177.300 0.024 0.000 1.209 5 P CA -0.403 62.697 63.100 0.000 0.000 0.776 5 P CB 0.588 32.129 31.700 -0.266 0.000 0.876 6 Q N 1.981 121.813 119.800 0.053 0.000 2.316 6 Q HA 0.564 4.912 4.340 0.013 0.000 0.264 6 Q C -0.221 175.798 176.000 0.032 0.000 0.987 6 Q CA -0.467 55.360 55.803 0.040 0.000 0.852 6 Q CB 1.950 30.713 28.738 0.042 0.000 1.287 6 Q HN 0.470 nan 8.270 nan 0.000 0.448 7 I N 1.998 122.598 120.570 0.049 0.000 2.466 7 I HA 0.300 4.477 4.170 0.013 0.000 0.289 7 I C -0.296 175.901 176.117 0.134 0.000 1.026 7 I CA -0.515 60.828 61.300 0.071 0.000 1.078 7 I CB 1.766 39.788 38.000 0.037 0.000 1.249 7 I HN 0.271 nan 8.210 nan 0.000 0.429 8 Q N 5.459 125.398 119.800 0.231 0.000 2.325 8 Q HA 0.573 4.921 4.340 0.013 0.000 0.270 8 Q C -1.266 174.989 176.000 0.425 0.000 1.020 8 Q CA -0.757 55.242 55.803 0.327 0.000 0.785 8 Q CB 3.421 32.369 28.738 0.351 0.000 1.259 8 Q HN 0.394 nan 8.270 nan 0.000 0.452 9 V N 4.072 124.199 119.914 0.355 0.000 2.435 9 V HA 0.626 4.754 4.120 0.013 0.000 0.290 9 V C -0.918 175.435 176.094 0.431 0.000 1.030 9 V CA -0.578 61.870 62.300 0.247 0.000 0.881 9 V CB 0.429 32.369 31.823 0.195 0.000 0.983 9 V HN 0.755 nan 8.190 nan 0.000 0.445 10 Y N 1.576 121.925 120.300 0.083 0.000 2.687 10 Y HA 0.694 5.251 4.550 0.012 0.000 0.338 10 Y C -0.525 175.290 175.900 -0.141 0.000 1.189 10 Y CA -1.213 56.958 58.100 0.118 0.000 1.097 10 Y CB 0.722 39.260 38.460 0.130 0.000 1.342 10 Y HN 0.553 nan 8.280 nan 0.000 0.461 11 S N 1.097 116.808 115.700 0.018 0.000 2.638 11 S HA 0.488 4.965 4.470 0.013 0.000 0.298 11 S C 0.617 175.201 174.600 -0.026 0.000 1.111 11 S CA -0.689 57.423 58.200 -0.147 0.000 1.027 11 S CB 2.273 65.465 63.200 -0.014 0.000 1.064 11 S HN 1.005 nan 8.310 nan 0.000 0.525 12 R N 0.162 120.547 120.500 -0.192 0.000 2.148 12 R HA 0.023 4.370 4.340 0.013 0.000 0.227 12 R C -0.293 175.751 176.300 -0.427 0.000 1.103 12 R CA 1.099 56.990 56.100 -0.349 0.000 0.983 12 R CB -0.090 29.858 30.300 -0.586 0.000 0.874 12 R HN 0.843 nan 8.270 nan 0.000 0.451 13 H N -1.348 117.763 119.070 0.068 0.000 2.865 13 H HA 0.367 4.931 4.556 0.013 0.000 0.372 13 H C -2.554 172.834 175.328 0.100 0.000 1.173 13 H CA -2.711 53.375 56.048 0.063 0.000 1.147 13 H CB 1.777 31.557 29.762 0.030 0.000 1.805 13 H HN -0.046 nan 8.280 nan 0.000 0.553 14 P HA 0.045 nan 4.420 nan 0.000 0.270 14 P C -2.378 175.034 177.300 0.187 0.000 1.242 14 P CA -1.083 62.130 63.100 0.189 0.000 0.768 14 P CB -0.147 31.634 31.700 0.134 0.000 0.820 15 P HA 0.037 nan 4.420 nan 0.000 0.264 15 P C -0.458 176.937 177.300 0.158 0.000 1.193 15 P CA 0.589 63.839 63.100 0.251 0.000 0.763 15 P CB 1.015 33.030 31.700 0.526 0.000 0.810 16 E N 2.301 122.552 120.200 0.084 0.000 2.265 16 E HA 0.171 4.528 4.350 0.013 0.000 0.262 16 E C -0.517 176.097 176.600 0.023 0.000 0.889 16 E CA -0.878 55.555 56.400 0.055 0.000 0.789 16 E CB 1.094 30.814 29.700 0.032 0.000 1.221 16 E HN 0.383 nan 8.360 nan 0.000 0.414 17 N N 0.837 119.564 118.700 0.045 0.000 2.225 17 N HA -0.079 4.669 4.740 0.013 0.000 0.257 17 N C 1.045 176.552 175.510 -0.004 0.000 1.252 17 N CA 1.809 54.879 53.050 0.033 0.000 0.833 17 N CB 0.587 39.106 38.487 0.053 0.000 1.068 17 N HN 0.920 nan 8.380 nan 0.000 0.468 18 G N 0.735 109.518 108.800 -0.028 0.000 2.148 18 G HA2 -0.319 3.648 3.960 0.013 0.000 0.254 18 G HA3 -0.319 3.648 3.960 0.013 0.000 0.254 18 G C 0.198 175.060 174.900 -0.065 0.000 0.981 18 G CA 0.520 45.597 45.100 -0.038 0.000 0.670 18 G HN 0.599 nan 8.290 nan 0.000 0.528 19 K N 1.710 122.050 120.400 -0.100 0.000 2.404 19 K HA 0.517 4.844 4.320 0.013 0.000 0.257 19 K C -1.945 174.561 176.600 -0.157 0.000 1.026 19 K CA -2.292 53.934 56.287 -0.102 0.000 0.951 19 K CB 1.638 34.096 32.500 -0.070 0.000 1.203 19 K HN 0.054 nan 8.250 nan 0.000 0.446 20 P HA -0.144 nan 4.420 nan 0.000 0.268 20 P C -0.713 176.527 177.300 -0.100 0.000 1.171 20 P CA 0.376 63.404 63.100 -0.120 0.000 0.761 20 P CB 0.511 32.177 31.700 -0.057 0.000 0.786 21 N N 1.022 119.669 118.700 -0.088 0.000 3.717 21 N HA 0.354 5.101 4.740 0.013 0.000 0.239 21 N C -1.830 173.750 175.510 0.117 0.000 1.388 21 N CA -0.503 52.555 53.050 0.015 0.000 0.828 21 N CB 0.605 39.002 38.487 -0.151 0.000 1.468 21 N HN 0.225 nan 8.380 nan 0.000 0.445 22 I N 1.290 121.952 120.570 0.154 0.000 2.608 22 I HA 0.446 4.623 4.170 0.013 0.000 0.295 22 I C -0.833 175.210 176.117 -0.124 0.000 1.049 22 I CA -0.951 60.395 61.300 0.076 0.000 1.063 22 I CB 2.223 40.189 38.000 -0.057 0.000 1.248 22 I HN 0.396 nan 8.210 nan 0.000 0.424 23 L N 6.859 127.850 121.223 -0.387 0.000 2.313 23 L HA 0.513 4.860 4.340 0.013 0.000 0.283 23 L C -0.785 175.785 176.870 -0.500 0.000 1.013 23 L CA -0.071 54.280 54.840 -0.815 0.000 0.816 23 L CB 0.951 42.142 42.059 -1.446 0.000 1.236 23 L HN 0.479 nan 8.230 nan 0.000 0.419 24 N N 3.615 121.954 118.700 -0.602 0.000 2.361 24 N HA 0.404 5.152 4.740 0.013 0.000 0.302 24 N C -1.432 173.797 175.510 -0.468 0.000 1.074 24 N CA -0.375 52.360 53.050 -0.525 0.000 0.850 24 N CB 2.099 40.050 38.487 -0.894 0.000 1.228 24 N HN 0.596 nan 8.380 nan 0.000 0.491 25 c N 3.616 122.100 118.600 -0.193 0.000 2.356 25 c HA 0.404 4.982 4.570 0.013 0.000 0.324 25 c C -1.012 173.162 174.090 0.140 0.000 1.167 25 c CA -0.700 55.605 56.329 -0.040 0.000 1.420 25 c CB -1.282 41.203 42.510 -0.041 0.000 2.036 25 c HN 0.650 nan 8.230 nan 0.000 0.435 26 Y N 5.502 125.864 120.300 0.103 0.000 2.335 26 Y HA 0.685 5.242 4.550 0.012 0.000 0.339 26 Y C -0.487 175.522 175.900 0.183 0.000 0.987 26 Y CA -0.629 57.591 58.100 0.199 0.000 1.140 26 Y CB 1.419 40.093 38.460 0.356 0.000 1.173 26 Y HN 0.548 nan 8.280 nan 0.000 0.486 27 V N 5.978 125.894 119.914 0.003 0.000 2.531 27 V HA 0.663 4.790 4.120 0.013 0.000 0.301 27 V C -0.291 175.819 176.094 0.027 0.000 1.034 27 V CA -0.516 61.775 62.300 -0.014 0.000 0.865 27 V CB 1.581 33.398 31.823 -0.011 0.000 0.995 27 V HN 0.877 nan 8.190 nan 0.000 0.424 28 T N 0.570 115.149 114.554 0.042 0.000 2.841 28 T HA 0.581 4.939 4.350 0.013 0.000 0.296 28 T C -0.457 174.367 174.700 0.208 0.000 1.166 28 T CA -0.592 61.556 62.100 0.081 0.000 1.007 28 T CB 2.089 70.830 68.868 -0.212 0.000 1.253 28 T HN 0.542 nan 8.240 nan 0.000 0.511 29 Q N -0.393 119.460 119.800 0.089 0.000 2.504 29 Q HA -0.130 4.218 4.340 0.013 0.000 0.274 29 Q C -0.692 175.399 176.000 0.151 0.000 1.103 29 Q CA 0.737 56.586 55.803 0.078 0.000 0.962 29 Q CB -2.532 26.252 28.738 0.076 0.000 1.322 29 Q HN 0.804 nan 8.270 nan 0.000 0.500 30 F N -1.091 118.905 119.950 0.078 0.000 2.541 30 F HA 0.862 5.397 4.527 0.013 0.000 0.331 30 F C 0.026 175.988 175.800 0.271 0.000 1.057 30 F CA -1.372 56.632 58.000 0.007 0.000 0.975 30 F CB 1.281 40.059 39.000 -0.369 0.000 1.246 30 F HN 0.086 nan 8.300 nan 0.000 0.484 31 H N -0.008 119.256 119.070 0.322 0.000 3.112 31 H HA 0.435 4.998 4.556 0.012 0.000 0.347 31 H C -3.199 172.414 175.328 0.474 0.000 1.188 31 H CA -1.672 54.608 56.048 0.386 0.000 1.240 31 H CB 2.683 32.614 29.762 0.282 0.000 1.920 31 H HN 0.477 nan 8.280 nan 0.000 0.535 32 P HA 0.171 nan 4.420 nan 0.000 0.277 32 P C -2.362 174.823 177.300 -0.193 0.000 1.276 32 P CA -1.471 61.237 63.100 -0.653 0.000 0.788 32 P CB 0.657 32.135 31.700 -0.370 0.000 1.114 33 P HA 0.000 nan 4.420 nan 0.000 0.224 33 P C 0.454 177.713 177.300 -0.069 0.000 1.157 33 P CA 0.908 63.610 63.100 -0.664 0.000 0.799 33 P CB -0.451 30.375 31.700 -1.457 0.000 0.809 34 H N 0.249 119.243 119.070 -0.127 0.000 3.094 34 H HA 0.255 4.818 4.556 0.012 0.000 0.320 34 H C -0.114 175.236 175.328 0.037 0.000 1.000 34 H CA 0.829 56.841 56.048 -0.059 0.000 1.413 34 H CB -0.264 29.437 29.762 -0.102 0.000 1.405 34 H HN -0.050 nan 8.280 nan 0.000 0.586 35 I N 3.160 123.521 120.570 -0.349 0.000 2.947 35 I HA 0.216 4.394 4.170 0.013 0.000 0.301 35 I C -1.669 174.287 176.117 -0.268 0.000 1.453 35 I CA -0.709 60.490 61.300 -0.167 0.000 0.984 35 I CB 1.877 39.690 38.000 -0.312 0.000 1.333 35 I HN 0.818 nan 8.210 nan 0.000 0.475 36 E N 6.690 126.802 120.200 -0.146 0.000 2.199 36 E HA 0.657 5.015 4.350 0.013 0.000 0.265 36 E C -1.906 174.629 176.600 -0.108 0.000 0.882 36 E CA -0.550 55.780 56.400 -0.117 0.000 0.759 36 E CB 1.616 31.290 29.700 -0.045 0.000 1.148 36 E HN 0.524 nan 8.360 nan 0.000 0.412 37 I N 3.494 124.003 120.570 -0.102 0.000 2.545 37 I HA 0.356 4.534 4.170 0.013 0.000 0.292 37 I C -0.557 175.518 176.117 -0.070 0.000 1.040 37 I CA -0.687 60.559 61.300 -0.089 0.000 1.068 37 I CB 2.036 39.982 38.000 -0.090 0.000 1.251 37 I HN 0.578 nan 8.210 nan 0.000 0.424 38 Q N 5.804 125.566 119.800 -0.064 0.000 2.416 38 Q HA 0.659 5.007 4.340 0.013 0.000 0.281 38 Q C -1.395 174.572 176.000 -0.055 0.000 1.067 38 Q CA -0.878 54.892 55.803 -0.055 0.000 0.809 38 Q CB 3.498 32.208 28.738 -0.045 0.000 1.418 38 Q HN 0.518 nan 8.270 nan 0.000 0.411 39 M N 2.251 121.823 119.600 -0.047 0.000 2.383 39 M HA 0.568 5.055 4.480 0.013 0.000 0.325 39 M C -1.211 175.082 176.300 -0.011 0.000 1.092 39 M CA -0.535 54.742 55.300 -0.038 0.000 0.961 39 M CB 1.439 34.007 32.600 -0.053 0.000 1.672 39 M HN 0.423 nan 8.290 nan 0.000 0.438 40 L N 2.137 123.363 121.223 0.005 0.000 2.333 40 L HA 0.671 5.018 4.340 0.013 0.000 0.263 40 L C -0.433 176.447 176.870 0.017 0.000 1.014 40 L CA -0.817 54.025 54.840 0.003 0.000 0.820 40 L CB 2.245 44.290 42.059 -0.024 0.000 1.352 40 L HN 0.595 nan 8.230 nan 0.000 0.421 41 K N 2.127 122.490 120.400 -0.061 0.000 2.740 41 K HA 0.252 4.579 4.320 0.013 0.000 0.246 41 K C -1.014 175.483 176.600 -0.171 0.000 1.021 41 K CA -0.382 55.748 56.287 -0.261 0.000 1.021 41 K CB 0.528 32.889 32.500 -0.232 0.000 1.233 41 K HN 0.708 nan 8.250 nan 0.000 0.497 42 N N 2.252 120.873 118.700 -0.131 0.000 2.780 42 N HA -0.158 4.590 4.740 0.013 0.000 0.248 42 N C 0.174 175.677 175.510 -0.011 0.000 1.102 42 N CA 1.545 54.564 53.050 -0.051 0.000 0.697 42 N CB -1.497 36.951 38.487 -0.064 0.000 1.028 42 N HN 1.071 nan 8.380 nan 0.000 0.554 43 G N -0.389 108.416 108.800 0.008 0.000 2.298 43 G HA2 -0.311 3.657 3.960 0.013 0.000 0.287 43 G HA3 -0.311 3.657 3.960 0.013 0.000 0.287 43 G C -0.258 174.643 174.900 0.001 0.000 1.075 43 G CA 0.807 45.917 45.100 0.016 0.000 0.960 43 G HN 0.662 nan 8.290 nan 0.000 0.502 44 K N -0.234 120.160 120.400 -0.009 0.000 2.588 44 K HA 0.369 4.696 4.320 0.013 0.000 0.250 44 K C -0.166 176.430 176.600 -0.007 0.000 0.972 44 K CA -1.145 55.138 56.287 -0.008 0.000 0.821 44 K CB 0.947 33.443 32.500 -0.008 0.000 1.249 44 K HN 0.069 nan 8.250 nan 0.000 0.442 45 K N 3.290 123.685 120.400 -0.008 0.000 2.504 45 K HA -0.006 4.321 4.320 0.013 0.000 0.278 45 K C 0.090 176.690 176.600 -0.000 0.000 1.025 45 K CA 0.508 56.789 56.287 -0.009 0.000 1.093 45 K CB -0.215 32.277 32.500 -0.013 0.000 0.873 45 K HN 0.425 nan 8.250 nan 0.000 0.483 46 I N 6.309 126.883 120.570 0.007 0.000 2.452 46 I HA 0.006 4.184 4.170 0.013 0.000 0.287 46 I C -0.930 175.188 176.117 0.002 0.000 1.079 46 I CA -1.618 59.695 61.300 0.021 0.000 1.387 46 I CB 0.765 38.794 38.000 0.047 0.000 1.404 46 I HN 0.563 nan 8.210 nan 0.000 0.522 47 P HA -0.192 nan 4.420 nan 0.000 0.215 47 P C 0.988 178.278 177.300 -0.017 0.000 1.157 47 P CA 1.295 64.391 63.100 -0.005 0.000 0.868 47 P CB 0.175 31.876 31.700 0.002 0.000 0.788 48 K N 0.958 121.349 120.400 -0.015 0.000 2.627 48 K HA 0.134 4.461 4.320 0.013 0.000 0.212 48 K C 0.216 176.778 176.600 -0.063 0.000 1.041 48 K CA -0.266 56.004 56.287 -0.029 0.000 1.205 48 K CB -0.316 32.176 32.500 -0.014 0.000 0.936 48 K HN 0.022 nan 8.250 nan 0.000 0.489 49 V N 0.246 120.114 119.914 -0.077 0.000 2.479 49 V HA 0.120 4.248 4.120 0.013 0.000 0.281 49 V C -0.027 175.958 176.094 -0.182 0.000 1.031 49 V CA -0.464 61.756 62.300 -0.133 0.000 1.038 49 V CB 0.619 32.374 31.823 -0.113 0.000 0.981 49 V HN 0.111 nan 8.190 nan 0.000 0.478 50 E N 5.850 125.854 120.200 -0.328 0.000 2.289 50 E HA 0.424 4.781 4.350 0.013 0.000 0.278 50 E C -0.590 175.821 176.600 -0.315 0.000 1.032 50 E CA -0.170 56.010 56.400 -0.366 0.000 0.854 50 E CB 1.904 31.224 29.700 -0.633 0.000 1.046 50 E HN 0.869 nan 8.360 nan 0.000 0.409 51 M N 1.868 121.384 119.600 -0.139 0.000 2.393 51 M HA 0.153 4.641 4.480 0.013 0.000 0.299 51 M C -0.266 176.038 176.300 0.008 0.000 1.103 51 M CA -0.443 54.824 55.300 -0.055 0.000 0.910 51 M CB 1.862 34.433 32.600 -0.049 0.000 1.659 51 M HN 0.540 nan 8.290 nan 0.000 0.445 52 S N 2.125 117.862 115.700 0.062 0.000 2.608 52 S HA 0.380 4.858 4.470 0.013 0.000 0.261 52 S C -0.565 174.060 174.600 0.042 0.000 1.314 52 S CA -0.671 57.575 58.200 0.076 0.000 0.992 52 S CB 0.550 63.828 63.200 0.130 0.000 0.935 52 S HN 0.667 nan 8.310 nan 0.000 0.564 53 D N 0.885 121.303 120.400 0.030 0.000 2.253 53 D HA 0.161 4.808 4.640 0.013 0.000 0.249 53 D C 0.302 176.605 176.300 0.006 0.000 1.049 53 D CA -0.493 53.517 54.000 0.017 0.000 0.929 53 D CB 0.671 41.483 40.800 0.020 0.000 1.176 53 D HN 0.732 nan 8.370 nan 0.000 0.437 54 M N 1.253 120.868 119.600 0.024 0.000 2.256 54 M HA -0.124 4.364 4.480 0.013 0.000 0.392 54 M C -0.838 175.504 176.300 0.069 0.000 1.406 54 M CA 1.220 56.559 55.300 0.065 0.000 0.861 54 M CB -0.179 32.459 32.600 0.062 0.000 1.977 54 M HN 0.252 nan 8.290 nan 0.000 0.492 55 S N 4.753 120.456 115.700 0.005 0.000 2.596 55 S HA 0.848 5.325 4.470 0.013 0.000 0.270 55 S C -1.267 173.210 174.600 -0.206 0.000 1.155 55 S CA -0.812 57.278 58.200 -0.184 0.000 0.827 55 S CB 1.742 64.576 63.200 -0.610 0.000 1.130 55 S HN 0.738 nan 8.310 nan 0.000 0.467 56 F N -1.161 118.621 119.950 -0.279 0.000 2.685 56 F HA 0.905 5.437 4.527 0.009 0.000 0.315 56 F C -0.404 175.411 175.800 0.025 0.000 1.126 56 F CA -0.873 56.953 58.000 -0.290 0.000 0.950 56 F CB 0.739 39.237 39.000 -0.836 0.000 1.360 56 F HN 0.450 nan 8.300 nan 0.000 0.469 57 S N 0.309 116.118 115.700 0.181 0.000 2.758 57 S HA 0.332 4.810 4.470 0.013 0.000 0.292 57 S C 0.702 175.249 174.600 -0.087 0.000 1.131 57 S CA -0.951 57.260 58.200 0.018 0.000 0.997 57 S CB 1.465 64.661 63.200 -0.006 0.000 1.111 57 S HN 0.708 nan 8.310 nan 0.000 0.552 58 K N 0.851 121.138 120.400 -0.189 0.000 2.442 58 K HA -0.134 4.194 4.320 0.013 0.000 0.198 58 K C 0.460 176.787 176.600 -0.455 0.000 1.044 58 K CA 1.304 57.402 56.287 -0.314 0.000 0.948 58 K CB -0.286 32.070 32.500 -0.239 0.000 0.762 58 K HN 0.647 nan 8.250 nan 0.000 0.472 59 D N -2.765 117.461 120.400 -0.290 0.000 2.363 59 D HA -0.069 4.579 4.640 0.013 0.000 0.214 59 D C 0.119 176.366 176.300 -0.088 0.000 1.093 59 D CA -0.185 53.669 54.000 -0.243 0.000 0.837 59 D CB -0.298 40.458 40.800 -0.074 0.000 0.948 59 D HN 0.299 nan 8.370 nan 0.000 0.507 60 W N -0.092 121.226 121.300 0.030 0.000 0.996 60 W HA -0.271 4.394 4.660 0.008 0.000 0.232 60 W C 0.294 176.648 176.519 -0.274 0.000 0.967 60 W CA 0.362 57.649 57.345 -0.096 0.000 0.369 60 W CB -2.067 27.293 29.460 -0.167 0.000 1.970 60 W HN 0.172 nan 8.180 nan 0.000 1.126 61 S N 1.136 116.854 115.700 0.029 0.000 2.565 61 S HA 0.576 5.053 4.470 0.013 0.000 0.276 61 S C -0.232 174.225 174.600 -0.240 0.000 1.326 61 S CA -0.642 57.515 58.200 -0.071 0.000 1.045 61 S CB 0.665 63.870 63.200 0.007 0.000 0.918 61 S HN 0.064 nan 8.310 nan 0.000 0.505 62 F N 2.439 122.215 119.950 -0.290 0.000 2.459 62 F HA 0.427 4.960 4.527 0.010 0.000 0.346 62 F C 0.445 175.908 175.800 -0.562 0.000 1.128 62 F CA -0.258 57.408 58.000 -0.557 0.000 1.268 62 F CB 0.396 38.807 39.000 -0.980 0.000 1.161 62 F HN 0.740 nan 8.300 nan 0.000 0.583 63 Y N 0.654 120.909 120.300 -0.073 0.000 2.605 63 Y HA 0.865 5.422 4.550 0.013 0.000 0.343 63 Y C -1.442 174.621 175.900 0.271 0.000 1.036 63 Y CA -1.887 56.269 58.100 0.094 0.000 1.065 63 Y CB 1.256 39.715 38.460 -0.002 0.000 1.288 63 Y HN 0.312 nan 8.280 nan 0.000 0.481 64 I N 2.792 123.611 120.570 0.415 0.000 2.752 64 I HA 0.313 4.491 4.170 0.013 0.000 0.295 64 I C -1.743 174.601 176.117 0.377 0.000 1.219 64 I CA -0.643 60.840 61.300 0.305 0.000 1.030 64 I CB 2.293 40.428 38.000 0.225 0.000 1.259 64 I HN 0.726 nan 8.210 nan 0.000 0.423 65 L N 5.574 127.019 121.223 0.369 0.000 2.333 65 L HA 0.873 5.221 4.340 0.013 0.000 0.280 65 L C -0.419 176.574 176.870 0.205 0.000 1.004 65 L CA -0.047 55.017 54.840 0.372 0.000 0.820 65 L CB 1.439 43.717 42.059 0.365 0.000 1.247 65 L HN 0.698 nan 8.230 nan 0.000 0.416 66 A N 3.606 126.500 122.820 0.123 0.000 2.340 66 A HA 0.852 5.179 4.320 0.013 0.000 0.331 66 A C -1.266 176.322 177.584 0.006 0.000 1.140 66 A CA -0.250 51.794 52.037 0.010 0.000 0.801 66 A CB 0.653 19.628 19.000 -0.041 0.000 1.234 66 A HN 1.046 nan 8.150 nan 0.000 0.469 67 H N -1.559 117.455 119.070 -0.093 0.000 3.017 67 H HA 0.866 5.430 4.556 0.012 0.000 0.346 67 H C -0.832 174.427 175.328 -0.115 0.000 1.286 67 H CA -0.195 55.761 56.048 -0.152 0.000 1.120 67 H CB 1.744 31.413 29.762 -0.155 0.000 1.860 67 H HN 0.683 nan 8.280 nan 0.000 0.542 68 T N 0.447 114.969 114.554 -0.053 0.000 3.047 68 T HA 0.236 4.594 4.350 0.013 0.000 0.340 68 T C -1.553 173.155 174.700 0.013 0.000 1.421 68 T CA -0.909 61.159 62.100 -0.053 0.000 1.090 68 T CB 1.067 69.886 68.868 -0.081 0.000 1.292 68 T HN 0.844 nan 8.240 nan 0.000 0.480 69 E N 3.970 124.208 120.200 0.063 0.000 2.376 69 E HA 0.505 4.862 4.350 0.013 0.000 0.266 69 E C -0.484 176.207 176.600 0.151 0.000 1.009 69 E CA -0.500 55.959 56.400 0.099 0.000 0.902 69 E CB 0.336 30.080 29.700 0.073 0.000 0.972 69 E HN 0.442 nan 8.360 nan 0.000 0.439 70 F N -0.339 119.514 119.950 -0.161 0.000 2.650 70 F HA 0.697 5.232 4.527 0.013 0.000 0.320 70 F C -1.143 174.559 175.800 -0.164 0.000 1.091 70 F CA -1.735 56.148 58.000 -0.194 0.000 0.962 70 F CB 1.909 40.603 39.000 -0.509 0.000 1.363 70 F HN 0.296 nan 8.300 nan 0.000 0.482 71 T N 3.796 118.067 114.554 -0.471 0.000 3.066 71 T HA 0.504 4.861 4.350 0.013 0.000 0.318 71 T C -3.000 171.432 174.700 -0.447 0.000 0.979 71 T CA -1.401 60.349 62.100 -0.583 0.000 1.025 71 T CB 0.744 69.477 68.868 -0.226 0.000 1.002 71 T HN 0.625 nan 8.240 nan 0.000 0.453 72 P HA 0.353 nan 4.420 nan 0.000 0.270 72 P C -0.319 177.012 177.300 0.052 0.000 1.223 72 P CA 0.091 63.107 63.100 -0.140 0.000 0.785 72 P CB 0.755 32.400 31.700 -0.092 0.000 0.923 73 T N -3.385 111.284 114.554 0.191 0.000 2.711 73 T HA 0.231 4.588 4.350 0.013 0.000 0.302 73 T C 0.794 175.587 174.700 0.154 0.000 1.373 73 T CA -0.628 61.553 62.100 0.136 0.000 1.000 73 T CB 1.293 70.226 68.868 0.109 0.000 1.483 73 T HN 0.312 nan 8.240 nan 0.000 0.499 74 E N 0.272 120.533 120.200 0.101 0.000 2.150 74 E HA -0.027 4.330 4.350 0.013 0.000 0.193 74 E C 0.939 177.591 176.600 0.086 0.000 0.985 74 E CA 1.486 57.936 56.400 0.084 0.000 0.814 74 E CB 0.054 29.786 29.700 0.053 0.000 0.752 74 E HN 0.776 nan 8.360 nan 0.000 0.466 75 T N -1.203 113.401 114.554 0.083 0.000 3.313 75 T HA 0.266 4.623 4.350 0.013 0.000 0.263 75 T C -0.673 174.066 174.700 0.065 0.000 0.983 75 T CA -0.729 61.408 62.100 0.062 0.000 0.963 75 T CB 0.296 69.188 68.868 0.040 0.000 1.141 75 T HN -0.207 nan 8.240 nan 0.000 0.526 76 D N 2.186 122.650 120.400 0.107 0.000 2.970 76 D HA 0.339 4.987 4.640 0.013 0.000 0.230 76 D C -0.479 175.888 176.300 0.111 0.000 1.276 76 D CA -0.178 53.857 54.000 0.058 0.000 0.910 76 D CB 2.343 43.197 40.800 0.090 0.000 1.590 76 D HN 0.495 nan 8.370 nan 0.000 0.551 77 T N -0.577 113.982 114.554 0.008 0.000 2.895 77 T HA 0.680 5.038 4.350 0.013 0.000 0.283 77 T C -0.682 174.015 174.700 -0.005 0.000 1.014 77 T CA -0.460 61.727 62.100 0.146 0.000 1.037 77 T CB 1.097 70.055 68.868 0.149 0.000 1.006 77 T HN 0.171 nan 8.240 nan 0.000 0.468 78 Y N 0.720 121.239 120.300 0.365 0.000 2.376 78 Y HA 0.684 5.242 4.550 0.013 0.000 0.340 78 Y C 0.394 176.422 175.900 0.214 0.000 0.965 78 Y CA -0.765 57.476 58.100 0.234 0.000 1.078 78 Y CB 2.152 40.691 38.460 0.131 0.000 1.193 78 Y HN 1.166 nan 8.280 nan 0.000 0.452 79 A N 1.286 124.202 122.820 0.160 0.000 2.437 79 A HA 0.808 5.136 4.320 0.013 0.000 0.292 79 A C -1.545 175.996 177.584 -0.071 0.000 1.173 79 A CA -0.724 51.262 52.037 -0.085 0.000 0.785 79 A CB 1.399 20.133 19.000 -0.443 0.000 1.351 79 A HN 0.809 nan 8.150 nan 0.000 0.431 80 c N 0.463 118.985 118.600 -0.130 0.000 2.432 80 c HA 0.741 5.319 4.570 0.013 0.000 0.334 80 c C -0.316 173.708 174.090 -0.110 0.000 1.155 80 c CA -0.493 55.781 56.329 -0.090 0.000 1.335 80 c CB 0.080 42.559 42.510 -0.052 0.000 1.964 80 c HN 0.875 nan 8.230 nan 0.000 0.444 81 R N 4.474 124.917 120.500 -0.095 0.000 2.393 81 R HA 0.817 5.165 4.340 0.013 0.000 0.310 81 R C -1.397 174.860 176.300 -0.071 0.000 0.968 81 R CA -0.327 55.722 56.100 -0.085 0.000 0.867 81 R CB 1.536 31.790 30.300 -0.075 0.000 1.124 81 R HN 0.651 nan 8.270 nan 0.000 0.450 82 V N 4.355 124.228 119.914 -0.067 0.000 2.656 82 V HA 0.408 4.536 4.120 0.013 0.000 0.307 82 V C -0.509 175.557 176.094 -0.047 0.000 1.051 82 V CA -0.872 61.382 62.300 -0.076 0.000 0.893 82 V CB 1.949 33.709 31.823 -0.105 0.000 0.999 82 V HN 0.622 nan 8.190 nan 0.000 0.426 83 K N 3.961 124.338 120.400 -0.038 0.000 2.413 83 K HA 0.490 4.818 4.320 0.013 0.000 0.257 83 K C -1.556 175.071 176.600 0.044 0.000 0.946 83 K CA -0.473 55.814 56.287 0.001 0.000 0.823 83 K CB 1.285 33.784 32.500 -0.002 0.000 1.109 83 K HN 0.979 nan 8.250 nan 0.000 0.427 84 H N 2.607 121.645 119.070 -0.053 0.000 2.961 84 H HA 0.165 4.729 4.556 0.012 0.000 0.371 84 H C -0.337 174.990 175.328 -0.000 0.000 1.190 84 H CA -0.381 55.643 56.048 -0.039 0.000 1.138 84 H CB 2.211 31.916 29.762 -0.095 0.000 1.816 84 H HN 0.588 nan 8.280 nan 0.000 0.551 85 D N 1.235 121.298 120.400 -0.562 0.000 2.219 85 D HA -0.140 4.508 4.640 0.013 0.000 0.205 85 D C 1.882 178.124 176.300 -0.098 0.000 0.970 85 D CA 1.587 55.416 54.000 -0.284 0.000 0.851 85 D CB 0.078 40.690 40.800 -0.314 0.000 0.943 85 D HN 0.550 nan 8.370 nan 0.000 0.488 86 S N -0.928 114.799 115.700 0.045 0.000 2.515 86 S HA -0.028 4.449 4.470 0.013 0.000 0.231 86 S C 0.907 175.584 174.600 0.129 0.000 0.987 86 S CA 0.168 58.478 58.200 0.183 0.000 0.936 86 S CB -0.072 63.348 63.200 0.368 0.000 0.766 86 S HN 0.079 nan 8.310 nan 0.000 0.528 87 M N 0.777 120.441 119.600 0.106 0.000 2.311 87 M HA 0.569 5.056 4.480 0.013 0.000 0.325 87 M C 0.925 177.245 176.300 0.034 0.000 1.061 87 M CA -0.366 54.975 55.300 0.069 0.000 0.957 87 M CB 2.032 34.674 32.600 0.071 0.000 1.646 87 M HN 0.137 nan 8.290 nan 0.000 0.434 88 A N 2.246 125.082 122.820 0.027 0.000 2.119 88 A HA 0.047 4.375 4.320 0.013 0.000 0.217 88 A C 0.513 178.104 177.584 0.011 0.000 1.153 88 A CA 1.388 53.434 52.037 0.014 0.000 0.692 88 A CB -0.024 18.985 19.000 0.015 0.000 0.799 88 A HN 0.805 nan 8.150 nan 0.000 0.458 89 E N -1.395 118.815 120.200 0.016 0.000 2.383 89 E HA 0.513 4.871 4.350 0.013 0.000 0.275 89 E C -2.982 173.626 176.600 0.012 0.000 0.918 89 E CA -2.164 54.243 56.400 0.012 0.000 0.764 89 E CB 1.961 31.670 29.700 0.015 0.000 1.252 89 E HN -0.057 nan 8.360 nan 0.000 0.449 90 P HA 0.158 nan 4.420 nan 0.000 0.272 90 P C -1.345 175.954 177.300 -0.002 0.000 1.223 90 P CA -0.160 62.939 63.100 -0.001 0.000 0.784 90 P CB 0.488 32.183 31.700 -0.008 0.000 0.923 91 K N 1.082 121.476 120.400 -0.011 0.000 2.345 91 K HA 0.504 4.832 4.320 0.013 0.000 0.255 91 K C -1.003 175.575 176.600 -0.038 0.000 0.934 91 K CA -0.388 55.892 56.287 -0.010 0.000 0.801 91 K CB 1.050 33.549 32.500 -0.001 0.000 1.137 91 K HN 0.328 nan 8.250 nan 0.000 0.424 92 T N 2.183 116.709 114.554 -0.047 0.000 2.888 92 T HA 0.496 4.854 4.350 0.013 0.000 0.284 92 T C -1.141 173.483 174.700 -0.127 0.000 1.017 92 T CA -0.602 61.421 62.100 -0.129 0.000 1.022 92 T CB 1.572 70.326 68.868 -0.191 0.000 1.013 92 T HN 0.289 nan 8.240 nan 0.000 0.465 93 V N 2.738 122.536 119.914 -0.193 0.000 2.686 93 V HA 0.398 4.526 4.120 0.013 0.000 0.306 93 V C -1.416 174.584 176.094 -0.156 0.000 1.065 93 V CA -1.042 61.207 62.300 -0.085 0.000 0.894 93 V CB 1.557 33.389 31.823 0.015 0.000 1.004 93 V HN 0.834 nan 8.190 nan 0.000 0.424 94 Y N 1.944 122.306 120.300 0.103 0.000 2.310 94 Y HA 0.361 4.919 4.550 0.013 0.000 0.326 94 Y C 0.023 176.041 175.900 0.196 0.000 1.151 94 Y CA -0.067 58.116 58.100 0.140 0.000 1.195 94 Y CB 1.203 39.717 38.460 0.089 0.000 1.210 94 Y HN 0.776 nan 8.280 nan 0.000 0.483 95 W N 5.398 126.830 121.300 0.219 0.000 2.308 95 W HA 0.171 4.838 4.660 0.013 0.000 0.324 95 W C -0.734 175.901 176.519 0.193 0.000 1.387 95 W CA -0.497 56.947 57.345 0.166 0.000 1.250 95 W CB 0.318 29.844 29.460 0.111 0.000 1.257 95 W HN 0.409 nan 8.180 nan 0.000 0.554 96 D N 5.369 125.417 120.400 -0.586 0.000 2.425 96 D HA 0.215 4.862 4.640 0.013 0.000 0.240 96 D C 0.994 176.761 176.300 -0.889 0.000 1.080 96 D CA -0.525 53.106 54.000 -0.615 0.000 0.836 96 D CB 1.065 41.739 40.800 -0.211 0.000 1.125 96 D HN 0.590 nan 8.370 nan 0.000 0.525 97 R N 1.968 121.831 120.500 -1.062 0.000 2.276 97 R HA -0.123 4.225 4.340 0.013 0.000 0.243 97 R C 0.008 176.220 176.300 -0.146 0.000 1.161 97 R CA 1.197 56.948 56.100 -0.581 0.000 1.007 97 R CB 0.025 30.121 30.300 -0.340 0.000 0.867 97 R HN 0.360 nan 8.270 nan 0.000 0.472 98 D N -0.628 119.682 120.400 -0.150 0.000 2.388 98 D HA 0.148 4.796 4.640 0.013 0.000 0.221 98 D C 0.466 176.760 176.300 -0.011 0.000 1.133 98 D CA 0.466 54.438 54.000 -0.047 0.000 0.831 98 D CB 0.323 41.092 40.800 -0.051 0.000 0.962 98 D HN 0.144 nan 8.370 nan 0.000 0.502 99 M N 0.000 119.607 119.600 0.011 0.000 2.572 99 M HA 0.000 4.488 4.480 0.013 0.000 0.227 99 M CA 0.000 55.333 55.300 0.055 0.000 0.988 99 M CB 0.000 32.626 32.600 0.043 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411