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 3a91_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.623 176.600 0.038 0.000 0.988 1 K CA 0.000 56.267 56.287 -0.034 0.000 0.838 1 K CB 0.000 32.407 32.500 -0.156 0.000 1.064 2 V N 5.374 125.295 119.914 0.011 0.000 2.334 2 V HA 0.374 4.497 4.120 0.005 0.000 0.267 2 V C -0.192 175.937 176.094 0.057 0.000 1.040 2 V CA -0.475 61.891 62.300 0.109 0.000 0.866 2 V CB -0.016 31.867 31.823 0.100 0.000 1.019 2 V HN 0.541 nan 8.190 nan 0.000 0.468 3 F N 2.761 122.744 119.950 0.054 0.000 2.459 3 F HA 0.486 5.011 4.527 -0.003 0.000 0.346 3 F C 1.407 177.171 175.800 -0.061 0.000 1.128 3 F CA 0.544 58.522 58.000 -0.036 0.000 1.268 3 F CB 0.658 39.580 39.000 -0.130 0.000 1.161 3 F HN 0.548 nan 8.300 nan 0.000 0.583 4 G N 2.255 111.100 108.800 0.075 0.000 2.527 4 G HA2 0.137 4.100 3.960 0.005 0.000 0.248 4 G HA3 0.137 4.100 3.960 0.005 0.000 0.248 4 G C 0.883 175.669 174.900 -0.190 0.000 1.231 4 G CA -0.534 44.570 45.100 0.007 0.000 0.838 4 G HN 0.811 nan 8.290 nan 0.000 0.570 5 R N 0.372 120.734 120.500 -0.230 0.000 2.097 5 R HA -0.154 4.189 4.340 0.005 0.000 0.236 5 R C 2.385 178.561 176.300 -0.206 0.000 1.135 5 R CA 2.295 58.167 56.100 -0.380 0.000 0.934 5 R CB -0.727 29.607 30.300 0.056 0.000 0.846 5 R HN 0.551 nan 8.270 nan 0.000 0.431 6 c N 0.650 119.214 118.600 -0.061 0.000 2.435 6 c HA -0.023 4.550 4.570 0.005 0.000 0.279 6 c C 2.537 176.615 174.090 -0.020 0.000 1.321 6 c CA 0.702 57.017 56.329 -0.024 0.000 1.752 6 c CB -0.837 41.676 42.510 0.005 0.000 1.959 6 c HN 0.661 nan 8.230 nan 0.000 0.500 7 E N 0.649 120.850 120.200 0.001 0.000 2.051 7 E HA -0.245 4.108 4.350 0.005 0.000 0.192 7 E C 2.045 178.715 176.600 0.116 0.000 0.991 7 E CA 1.167 57.620 56.400 0.089 0.000 0.799 7 E CB -0.174 29.609 29.700 0.138 0.000 0.748 7 E HN 0.507 nan 8.360 nan 0.000 0.449 8 L N 0.777 121.983 121.223 -0.028 0.000 2.056 8 L HA -0.036 4.307 4.340 0.005 0.000 0.207 8 L C 2.260 178.986 176.870 -0.241 0.000 1.078 8 L CA 2.032 56.668 54.840 -0.339 0.000 0.749 8 L CB -0.706 40.987 42.059 -0.610 0.000 0.901 8 L HN 0.175 nan 8.230 nan 0.000 0.433 9 A N -0.306 122.420 122.820 -0.156 0.000 1.883 9 A HA -0.188 4.135 4.320 0.005 0.000 0.217 9 A C 2.469 180.024 177.584 -0.047 0.000 1.186 9 A CA 2.081 54.075 52.037 -0.072 0.000 0.624 9 A CB -1.252 17.738 19.000 -0.015 0.000 0.822 9 A HN 0.571 nan 8.150 nan 0.000 0.444 10 A N -0.342 122.462 122.820 -0.026 0.000 1.902 10 A HA 0.152 4.475 4.320 0.005 0.000 0.217 10 A C 2.504 180.083 177.584 -0.007 0.000 1.181 10 A CA 2.193 54.226 52.037 -0.007 0.000 0.623 10 A CB -0.983 18.025 19.000 0.013 0.000 0.818 10 A HN 1.090 nan 8.150 nan 0.000 0.443 11 A N -0.732 122.087 122.820 -0.002 0.000 1.898 11 A HA -0.054 4.269 4.320 0.005 0.000 0.216 11 A C 2.248 179.852 177.584 0.033 0.000 1.181 11 A CA 1.663 53.728 52.037 0.047 0.000 0.620 11 A CB -0.511 18.518 19.000 0.049 0.000 0.819 11 A HN 0.519 nan 8.150 nan 0.000 0.442 12 M N -0.782 118.757 119.600 -0.103 0.000 2.117 12 M HA -0.171 4.312 4.480 0.005 0.000 0.262 12 M C 2.288 178.522 176.300 -0.110 0.000 1.065 12 M CA 2.061 57.268 55.300 -0.155 0.000 1.114 12 M CB -0.298 32.179 32.600 -0.206 0.000 1.361 12 M HN 0.473 nan 8.290 nan 0.000 0.408 13 K N 0.483 120.842 120.400 -0.067 0.000 2.026 13 K HA -0.209 4.114 4.320 0.005 0.000 0.208 13 K C 2.126 178.690 176.600 -0.060 0.000 1.048 13 K CA 1.512 57.770 56.287 -0.049 0.000 0.929 13 K CB -0.130 32.358 32.500 -0.021 0.000 0.713 13 K HN 0.161 nan 8.250 nan 0.000 0.439 14 R N -0.366 120.091 120.500 -0.072 0.000 2.120 14 R HA -0.137 4.206 4.340 0.005 0.000 0.234 14 R C 1.494 177.655 176.300 -0.232 0.000 1.123 14 R CA 1.482 57.495 56.100 -0.146 0.000 0.975 14 R CB -0.126 30.067 30.300 -0.179 0.000 0.866 14 R HN 0.406 nan 8.270 nan 0.000 0.446 15 H N -1.235 117.763 119.070 -0.121 0.000 2.533 15 H HA 0.122 4.681 4.556 0.004 0.000 0.271 15 H C 0.779 175.995 175.328 -0.187 0.000 1.000 15 H CA 0.907 56.864 56.048 -0.153 0.000 1.149 15 H CB 0.820 30.469 29.762 -0.190 0.000 1.375 15 H HN 0.590 nan 8.280 nan 0.000 0.582 16 G N 0.973 109.725 108.800 -0.081 0.000 2.132 16 G HA2 -0.242 3.721 3.960 0.005 0.000 0.234 16 G HA3 -0.242 3.721 3.960 0.005 0.000 0.234 16 G C 1.070 175.905 174.900 -0.108 0.000 0.989 16 G CA 0.284 45.346 45.100 -0.065 0.000 0.676 16 G HN 0.411 nan 8.290 nan 0.000 0.522 17 L N -0.004 121.066 121.223 -0.254 0.000 2.341 17 L HA 0.141 4.484 4.340 0.005 0.000 0.214 17 L C 1.348 178.120 176.870 -0.163 0.000 1.115 17 L CA 0.465 55.017 54.840 -0.480 0.000 0.820 17 L CB -0.060 41.407 42.059 -0.985 0.000 0.944 17 L HN 0.281 nan 8.230 nan 0.000 0.452 18 D N 1.070 121.461 120.400 -0.015 0.000 2.412 18 D HA -0.058 4.585 4.640 0.005 0.000 0.257 18 D C 0.458 176.862 176.300 0.174 0.000 1.217 18 D CA 0.576 54.650 54.000 0.123 0.000 0.897 18 D CB 0.059 40.905 40.800 0.078 0.000 1.132 18 D HN 0.135 nan 8.370 nan 0.000 0.493 19 N N 1.562 120.424 118.700 0.269 0.000 2.800 19 N HA -0.307 4.435 4.740 0.005 0.000 0.250 19 N C -0.813 174.838 175.510 0.233 0.000 1.078 19 N CA 0.356 53.539 53.050 0.222 0.000 0.804 19 N CB -1.548 37.006 38.487 0.112 0.000 1.135 19 N HN 0.492 nan 8.380 nan 0.000 0.565 20 Y N 1.876 122.310 120.300 0.224 0.000 2.544 20 Y HA 0.046 4.601 4.550 0.009 0.000 0.330 20 Y C 1.124 177.224 175.900 0.334 0.000 1.136 20 Y CA 0.314 58.528 58.100 0.190 0.000 1.417 20 Y CB 0.401 38.891 38.460 0.050 0.000 1.229 20 Y HN 0.040 nan 8.280 nan 0.000 0.532 21 R N 3.812 124.183 120.500 -0.214 0.000 3.741 21 R HA -0.238 4.105 4.340 0.005 0.000 0.292 21 R C 1.001 177.319 176.300 0.030 0.000 1.176 21 R CA 1.070 57.165 56.100 -0.009 0.000 0.794 21 R CB -2.165 28.268 30.300 0.222 0.000 1.213 21 R HN 1.394 nan 8.270 nan 0.000 0.494 22 G N -1.482 107.310 108.800 -0.013 0.000 2.176 22 G HA2 -0.359 3.604 3.960 0.005 0.000 0.253 22 G HA3 -0.359 3.604 3.960 0.005 0.000 0.253 22 G C -0.218 174.556 174.900 -0.209 0.000 0.979 22 G CA 0.385 45.400 45.100 -0.141 0.000 0.641 22 G HN 0.368 nan 8.290 nan 0.000 0.530 23 Y N 2.505 122.877 120.300 0.120 0.000 2.404 23 Y HA 0.518 5.072 4.550 0.006 0.000 0.344 23 Y C 1.283 177.297 175.900 0.190 0.000 0.970 23 Y CA -0.212 57.919 58.100 0.053 0.000 1.180 23 Y CB 1.092 39.423 38.460 -0.216 0.000 1.138 23 Y HN 0.380 nan 8.280 nan 0.000 0.510 24 S N 2.553 118.390 115.700 0.227 0.000 2.576 24 S HA -0.038 4.435 4.470 0.005 0.000 0.272 24 S C 1.209 176.003 174.600 0.323 0.000 1.352 24 S CA -0.746 57.594 58.200 0.233 0.000 1.021 24 S CB 0.729 64.025 63.200 0.160 0.000 0.887 24 S HN 0.762 nan 8.310 nan 0.000 0.542 25 L N 2.977 124.380 121.223 0.300 0.000 2.051 25 L HA 0.018 4.361 4.340 0.005 0.000 0.214 25 L C 2.459 179.491 176.870 0.271 0.000 1.076 25 L CA 2.529 57.555 54.840 0.310 0.000 0.758 25 L CB -1.597 40.568 42.059 0.176 0.000 0.890 25 L HN 1.017 nan 8.230 nan 0.000 0.433 26 G N -0.977 107.961 108.800 0.230 0.000 2.450 26 G HA2 -0.319 3.644 3.960 0.005 0.000 0.220 26 G HA3 -0.319 3.644 3.960 0.005 0.000 0.220 26 G C 1.502 176.520 174.900 0.196 0.000 1.130 26 G CA 0.832 46.086 45.100 0.256 0.000 0.760 26 G HN 0.492 nan 8.290 nan 0.000 0.557 27 N N 0.206 118.995 118.700 0.148 0.000 2.120 27 N HA -0.120 4.623 4.740 0.005 0.000 0.188 27 N C 1.987 177.375 175.510 -0.203 0.000 1.024 27 N CA 1.261 54.341 53.050 0.050 0.000 0.852 27 N CB -0.291 38.180 38.487 -0.027 0.000 1.003 27 N HN 0.603 nan 8.380 nan 0.000 0.424 28 W N 1.111 122.356 121.300 -0.091 0.000 2.381 28 W HA -0.037 4.628 4.660 0.008 0.000 0.301 28 W C 2.377 178.761 176.519 -0.225 0.000 1.205 28 W CA 0.087 57.286 57.345 -0.244 0.000 1.285 28 W CB -0.704 28.623 29.460 -0.222 0.000 1.133 28 W HN -0.193 nan 8.180 nan 0.000 0.521 29 V N -0.388 119.567 119.914 0.068 0.000 2.358 29 V HA -0.337 3.786 4.120 0.005 0.000 0.246 29 V C 2.190 178.108 176.094 -0.294 0.000 1.047 29 V CA 1.728 64.020 62.300 -0.013 0.000 1.035 29 V CB -1.254 30.623 31.823 0.090 0.000 0.658 29 V HN 0.428 nan 8.190 nan 0.000 0.452 30 c N 0.466 118.735 118.600 -0.551 0.000 2.413 30 c HA -0.145 4.428 4.570 0.005 0.000 0.276 30 c C 3.094 176.874 174.090 -0.515 0.000 1.248 30 c CA 1.005 56.725 56.329 -1.014 0.000 1.742 30 c CB -1.219 40.947 42.510 -0.573 0.000 2.017 30 c HN 0.587 nan 8.230 nan 0.000 0.481 31 A N 0.238 122.923 122.820 -0.224 0.000 1.902 31 A HA 0.096 4.419 4.320 0.005 0.000 0.217 31 A C 2.469 179.927 177.584 -0.210 0.000 1.181 31 A CA 2.252 54.195 52.037 -0.157 0.000 0.623 31 A CB -1.164 17.620 19.000 -0.360 0.000 0.818 31 A HN 0.855 nan 8.150 nan 0.000 0.443 32 A N -0.153 122.542 122.820 -0.209 0.000 1.930 32 A HA -0.130 4.193 4.320 0.005 0.000 0.217 32 A C 2.048 179.465 177.584 -0.279 0.000 1.175 32 A CA 2.312 54.279 52.037 -0.118 0.000 0.627 32 A CB -0.395 18.630 19.000 0.041 0.000 0.815 32 A HN 0.487 nan 8.150 nan 0.000 0.443 33 K N -0.536 119.494 120.400 -0.616 0.000 2.032 33 K HA -0.113 4.210 4.320 0.005 0.000 0.209 33 K C 1.255 177.359 176.600 -0.826 0.000 1.048 33 K CA 1.931 57.475 56.287 -1.238 0.000 0.927 33 K CB -0.588 30.878 32.500 -1.724 0.000 0.712 33 K HN 0.367 nan 8.250 nan 0.000 0.441 34 F N 1.113 120.857 119.950 -0.343 0.000 2.512 34 F HA 0.138 4.668 4.527 0.006 0.000 0.296 34 F C 2.055 177.788 175.800 -0.111 0.000 1.110 34 F CA 0.498 58.383 58.000 -0.192 0.000 1.446 34 F CB -0.102 38.813 39.000 -0.141 0.000 1.092 34 F HN 0.064 nan 8.300 nan 0.000 0.554 35 E N -0.148 120.072 120.200 0.034 0.000 2.076 35 E HA -0.078 4.275 4.350 0.005 0.000 0.190 35 E C 1.942 178.557 176.600 0.025 0.000 0.979 35 E CA 1.702 58.139 56.400 0.062 0.000 0.807 35 E CB -0.301 29.447 29.700 0.080 0.000 0.761 35 E HN 0.417 nan 8.360 nan 0.000 0.454 36 S N -0.934 114.744 115.700 -0.038 0.000 2.817 36 S HA 0.091 4.564 4.470 0.005 0.000 0.262 36 S C 0.523 175.084 174.600 -0.065 0.000 1.051 36 S CA 0.147 58.337 58.200 -0.016 0.000 1.185 36 S CB 0.250 63.469 63.200 0.032 0.000 1.152 36 S HN 0.050 nan 8.310 nan 0.000 0.653 37 N N 1.187 119.755 118.700 -0.220 0.000 2.725 37 N HA -0.226 4.517 4.740 0.005 0.000 0.249 37 N C -0.427 174.958 175.510 -0.207 0.000 1.103 37 N CA 0.994 53.832 53.050 -0.353 0.000 0.707 37 N CB -2.250 36.144 38.487 -0.156 0.000 1.043 37 N HN 0.615 nan 8.380 nan 0.000 0.553 38 F N -3.881 116.055 119.950 -0.023 0.000 2.884 38 F HA -0.248 4.280 4.527 0.003 0.000 0.294 38 F C 0.763 176.634 175.800 0.119 0.000 0.723 38 F CA 0.563 58.581 58.000 0.031 0.000 1.294 38 F CB -2.124 36.919 39.000 0.071 0.000 1.551 38 F HN 0.360 nan 8.300 nan 0.000 0.363 39 N N 1.095 119.927 118.700 0.220 0.000 2.439 39 N HA 0.268 5.011 4.740 0.005 0.000 0.249 39 N C 1.250 176.857 175.510 0.162 0.000 1.003 39 N CA 0.720 53.877 53.050 0.178 0.000 0.942 39 N CB 1.238 39.789 38.487 0.108 0.000 1.115 39 N HN 0.246 nan 8.380 nan 0.000 0.505 40 T N 0.855 115.526 114.554 0.196 0.000 2.929 40 T HA -0.141 4.212 4.350 0.005 0.000 0.271 40 T C 1.002 175.777 174.700 0.125 0.000 1.085 40 T CA 1.227 63.426 62.100 0.164 0.000 1.125 40 T CB -0.074 68.909 68.868 0.191 0.000 0.874 40 T HN 0.578 nan 8.240 nan 0.000 0.494 41 Q N 0.909 120.774 119.800 0.108 0.000 2.403 41 Q HA 0.444 4.787 4.340 0.005 0.000 0.203 41 Q C 0.826 176.876 176.000 0.083 0.000 0.932 41 Q CA -0.129 55.730 55.803 0.094 0.000 0.945 41 Q CB 0.047 28.829 28.738 0.073 0.000 1.045 41 Q HN 0.708 nan 8.270 nan 0.000 0.511 42 A N 1.930 124.796 122.820 0.077 0.000 2.520 42 A HA 0.240 4.563 4.320 0.005 0.000 0.245 42 A C 0.427 178.024 177.584 0.021 0.000 1.072 42 A CA 0.322 52.387 52.037 0.047 0.000 0.761 42 A CB 0.076 19.104 19.000 0.046 0.000 1.004 42 A HN 0.234 nan 8.150 nan 0.000 0.499 43 T N 0.588 115.124 114.554 -0.030 0.000 2.909 43 T HA 0.706 5.059 4.350 0.005 0.000 0.299 43 T C -0.953 173.671 174.700 -0.126 0.000 1.073 43 T CA -1.065 60.948 62.100 -0.145 0.000 0.999 43 T CB 1.547 70.311 68.868 -0.174 0.000 1.098 43 T HN 0.577 nan 8.240 nan 0.000 0.477 44 N N 1.088 119.683 118.700 -0.175 0.000 2.425 44 N HA 0.356 5.099 4.740 0.005 0.000 0.289 44 N C -1.319 174.121 175.510 -0.118 0.000 1.074 44 N CA -0.742 52.245 53.050 -0.103 0.000 0.905 44 N CB 2.922 41.380 38.487 -0.048 0.000 1.586 44 N HN 0.578 nan 8.380 nan 0.000 0.490 45 R N 1.414 121.866 120.500 -0.080 0.000 2.340 45 R HA 0.298 4.641 4.340 0.005 0.000 0.300 45 R C -0.197 176.083 176.300 -0.034 0.000 1.069 45 R CA -0.201 55.862 56.100 -0.062 0.000 0.984 45 R CB 0.196 30.472 30.300 -0.041 0.000 1.003 45 R HN 0.456 nan 8.270 nan 0.000 0.459 46 N N 0.806 119.492 118.700 -0.024 0.000 2.476 46 N HA 0.054 4.797 4.740 0.005 0.000 0.275 46 N C 0.670 176.177 175.510 -0.006 0.000 1.190 46 N CA 0.212 53.258 53.050 -0.006 0.000 0.977 46 N CB 1.304 39.795 38.487 0.007 0.000 1.200 46 N HN 0.736 nan 8.380 nan 0.000 0.515 47 T N -2.428 112.125 114.554 -0.001 0.000 2.833 47 T HA -0.199 4.154 4.350 0.005 0.000 0.269 47 T C 0.917 175.613 174.700 -0.007 0.000 1.054 47 T CA 1.346 63.444 62.100 -0.003 0.000 1.135 47 T CB -0.236 68.632 68.868 0.001 0.000 0.869 47 T HN 0.612 nan 8.240 nan 0.000 0.466 48 D N 1.044 121.439 120.400 -0.008 0.000 2.349 48 D HA 0.207 4.850 4.640 0.005 0.000 0.224 48 D C 1.701 177.986 176.300 -0.025 0.000 1.029 48 D CA 0.739 54.729 54.000 -0.018 0.000 0.879 48 D CB -0.713 40.074 40.800 -0.021 0.000 0.906 48 D HN 0.660 nan 8.370 nan 0.000 0.528 49 G N 0.026 108.815 108.800 -0.018 0.000 2.195 49 G HA2 -0.273 3.690 3.960 0.005 0.000 0.224 49 G HA3 -0.273 3.690 3.960 0.005 0.000 0.224 49 G C 0.463 175.356 174.900 -0.012 0.000 0.990 49 G CA 0.361 45.451 45.100 -0.017 0.000 0.639 49 G HN 0.814 nan 8.290 nan 0.000 0.514 50 S N -0.220 115.472 115.700 -0.014 0.000 2.608 50 S HA 0.700 5.173 4.470 0.005 0.000 0.261 50 S C 0.075 174.680 174.600 0.008 0.000 1.314 50 S CA 0.864 59.067 58.200 0.005 0.000 0.992 50 S CB 1.808 65.006 63.200 -0.003 0.000 0.935 50 S HN 0.764 nan 8.310 nan 0.000 0.564 51 T N 1.184 115.759 114.554 0.036 0.000 2.900 51 T HA 0.492 4.845 4.350 0.005 0.000 0.295 51 T C -1.624 173.002 174.700 -0.124 0.000 1.044 51 T CA -0.699 61.333 62.100 -0.113 0.000 0.995 51 T CB 1.489 70.210 68.868 -0.246 0.000 1.072 51 T HN 0.617 nan 8.240 nan 0.000 0.473 52 D N 1.303 121.568 120.400 -0.225 0.000 2.168 52 D HA 0.467 5.110 4.640 0.005 0.000 0.246 52 D C -1.019 175.113 176.300 -0.280 0.000 1.050 52 D CA -0.007 53.943 54.000 -0.084 0.000 0.857 52 D CB 0.955 41.758 40.800 0.005 0.000 1.169 52 D HN 0.406 nan 8.370 nan 0.000 0.453 53 Y N 0.454 120.812 120.300 0.097 0.000 2.391 53 Y HA 0.540 5.096 4.550 0.009 0.000 0.341 53 Y C 1.061 177.011 175.900 0.083 0.000 0.965 53 Y CA -0.441 57.707 58.100 0.081 0.000 1.067 53 Y CB 2.167 40.672 38.460 0.074 0.000 1.199 53 Y HN 0.630 nan 8.280 nan 0.000 0.450 54 G N 1.779 110.701 108.800 0.204 0.000 2.660 54 G HA2 -0.280 3.683 3.960 0.005 0.000 0.215 54 G HA3 -0.280 3.683 3.960 0.005 0.000 0.215 54 G C 0.456 175.423 174.900 0.112 0.000 1.345 54 G CA -0.144 45.047 45.100 0.152 0.000 0.877 54 G HN 0.806 nan 8.290 nan 0.000 0.549 55 I N -0.208 120.410 120.570 0.079 0.000 2.454 55 I HA 0.052 4.225 4.170 0.005 0.000 0.254 55 I C 1.965 178.101 176.117 0.032 0.000 1.156 55 I CA 1.511 62.840 61.300 0.049 0.000 1.433 55 I CB -0.112 37.882 38.000 -0.011 0.000 1.082 55 I HN 0.364 nan 8.210 nan 0.000 0.432 56 L N 0.253 121.515 121.223 0.064 0.000 2.857 56 L HA 0.213 4.556 4.340 0.005 0.000 0.249 56 L C 0.051 177.113 176.870 0.319 0.000 1.172 56 L CA -0.171 54.738 54.840 0.115 0.000 0.980 56 L CB 0.242 42.333 42.059 0.054 0.000 1.299 56 L HN 0.142 nan 8.230 nan 0.000 0.535 57 Q N 0.995 120.928 119.800 0.222 0.000 2.452 57 Q HA -0.181 4.162 4.340 0.005 0.000 0.318 57 Q C -0.168 175.985 176.000 0.254 0.000 1.386 57 Q CA 0.948 56.879 55.803 0.214 0.000 0.872 57 Q CB -1.662 27.188 28.738 0.187 0.000 1.151 57 Q HN 0.501 nan 8.270 nan 0.000 0.417 58 I N 0.919 121.649 120.570 0.267 0.000 2.496 58 I HA 0.038 4.211 4.170 0.005 0.000 0.285 58 I C 1.168 177.487 176.117 0.337 0.000 1.080 58 I CA 0.142 61.590 61.300 0.246 0.000 1.404 58 I CB 0.570 38.684 38.000 0.190 0.000 1.403 58 I HN 0.182 nan 8.210 nan 0.000 0.539 59 N N 2.993 121.924 118.700 0.384 0.000 2.472 59 N HA 0.048 4.791 4.740 0.005 0.000 0.277 59 N C 1.109 176.838 175.510 0.365 0.000 1.081 59 N CA -0.313 52.952 53.050 0.358 0.000 0.973 59 N CB 0.948 39.630 38.487 0.324 0.000 1.105 59 N HN 0.687 nan 8.380 nan 0.000 0.470 60 S N 2.636 118.509 115.700 0.289 0.000 2.507 60 S HA -0.141 4.332 4.470 0.005 0.000 0.235 60 S C 1.834 176.432 174.600 -0.002 0.000 0.988 60 S CA 0.332 58.638 58.200 0.177 0.000 0.944 60 S CB -0.075 63.259 63.200 0.224 0.000 0.762 60 S HN 0.638 nan 8.310 nan 0.000 0.526 61 R N 0.471 120.934 120.500 -0.060 0.000 2.096 61 R HA 0.004 4.347 4.340 0.005 0.000 0.235 61 R C 1.103 176.990 176.300 -0.688 0.000 1.127 61 R CA 1.784 57.676 56.100 -0.347 0.000 0.968 61 R CB -0.576 29.542 30.300 -0.303 0.000 0.861 61 R HN 0.668 nan 8.270 nan 0.000 0.440 62 W N -3.484 117.603 121.300 -0.356 0.000 3.231 62 W HA 0.250 4.912 4.660 0.003 0.000 0.234 62 W C 1.163 177.263 176.519 -0.698 0.000 1.099 62 W CA -0.596 56.296 57.345 -0.755 0.000 1.467 62 W CB -0.037 28.539 29.460 -1.473 0.000 0.800 62 W HN -0.017 nan 8.180 nan 0.000 0.739 63 W N -0.279 121.141 121.300 0.201 0.000 2.842 63 W HA 0.266 4.927 4.660 0.001 0.000 0.267 63 W C 0.702 177.258 176.519 0.062 0.000 1.219 63 W CA 0.034 57.455 57.345 0.128 0.000 1.458 63 W CB 0.001 29.525 29.460 0.107 0.000 1.006 63 W HN -0.316 nan 8.180 nan 0.000 0.603 64 c N -1.080 117.644 118.600 0.208 0.000 3.171 64 c HA 0.532 5.105 4.570 0.005 0.000 0.308 64 c C -0.512 173.580 174.090 0.003 0.000 1.334 64 c CA -1.268 55.110 56.329 0.080 0.000 1.473 64 c CB 1.049 43.573 42.510 0.024 0.000 1.866 64 c HN 0.245 nan 8.230 nan 0.000 0.465 65 N N 1.030 119.707 118.700 -0.039 0.000 2.426 65 N HA 0.316 5.059 4.740 0.005 0.000 0.275 65 N C -0.444 175.012 175.510 -0.090 0.000 1.019 65 N CA 0.008 53.027 53.050 -0.052 0.000 0.941 65 N CB 1.201 39.665 38.487 -0.039 0.000 1.123 65 N HN 0.929 nan 8.380 nan 0.000 0.486 66 D N 2.511 122.875 120.400 -0.060 0.000 2.469 66 D HA 0.160 4.803 4.640 0.005 0.000 0.213 66 D C 1.113 177.410 176.300 -0.005 0.000 1.135 66 D CA 0.208 54.181 54.000 -0.046 0.000 0.834 66 D CB -0.093 40.721 40.800 0.024 0.000 1.009 66 D HN 0.776 nan 8.370 nan 0.000 0.507 67 G N 2.052 110.843 108.800 -0.015 0.000 2.189 67 G HA2 -0.391 3.572 3.960 0.005 0.000 0.267 67 G HA3 -0.391 3.572 3.960 0.005 0.000 0.267 67 G C 0.852 175.749 174.900 -0.005 0.000 0.975 67 G CA 0.584 45.677 45.100 -0.012 0.000 0.644 67 G HN 0.672 nan 8.290 nan 0.000 0.537 68 R N -1.049 119.454 120.500 0.006 0.000 2.615 68 R HA 0.442 4.785 4.340 0.005 0.000 0.448 68 R C -0.382 175.917 176.300 -0.002 0.000 1.009 68 R CA 0.220 56.324 56.100 0.007 0.000 1.111 68 R CB -0.007 30.308 30.300 0.024 0.000 1.461 68 R HN 0.143 nan 8.270 nan 0.000 0.587 69 T N 2.448 116.990 114.554 -0.020 0.000 3.155 69 T HA 0.332 4.685 4.350 0.005 0.000 0.384 69 T C -2.637 172.015 174.700 -0.080 0.000 1.351 69 T CA -1.509 60.565 62.100 -0.045 0.000 1.198 69 T CB 1.509 70.351 68.868 -0.043 0.000 1.106 69 T HN 0.013 nan 8.240 nan 0.000 0.564 70 P HA 0.210 nan 4.420 nan 0.000 0.262 70 P C 1.189 178.417 177.300 -0.120 0.000 1.182 70 P CA 1.127 64.178 63.100 -0.082 0.000 0.761 70 P CB 0.280 31.942 31.700 -0.063 0.000 0.795 71 G N 1.880 110.605 108.800 -0.126 0.000 2.179 71 G HA2 -0.259 3.704 3.960 0.005 0.000 0.260 71 G HA3 -0.259 3.704 3.960 0.005 0.000 0.260 71 G C 0.475 175.227 174.900 -0.247 0.000 0.977 71 G CA 0.362 45.367 45.100 -0.159 0.000 0.641 71 G HN 0.809 nan 8.290 nan 0.000 0.533 72 S N -0.161 115.385 115.700 -0.256 0.000 2.634 72 S HA 0.815 5.288 4.470 0.005 0.000 0.261 72 S C 0.623 175.037 174.600 -0.310 0.000 1.271 72 S CA -0.382 57.595 58.200 -0.371 0.000 0.985 72 S CB 1.743 64.771 63.200 -0.286 0.000 0.968 72 S HN 0.492 nan 8.310 nan 0.000 0.568 73 R N 0.482 120.766 120.500 -0.360 0.000 2.893 73 R HA 0.487 4.830 4.340 0.005 0.000 0.245 73 R C -0.733 175.503 176.300 -0.106 0.000 1.192 73 R CA -0.819 55.172 56.100 -0.181 0.000 1.077 73 R CB 0.176 30.420 30.300 -0.092 0.000 1.253 73 R HN 0.804 nan 8.270 nan 0.000 0.505 74 N N 0.993 119.672 118.700 -0.034 0.000 2.733 74 N HA 0.166 4.908 4.740 0.005 0.000 0.271 74 N C 0.198 175.749 175.510 0.068 0.000 1.720 74 N CA -0.008 53.053 53.050 0.019 0.000 0.803 74 N CB 0.053 38.543 38.487 0.005 0.000 1.208 74 N HN 0.511 nan 8.380 nan 0.000 0.498 75 L N -0.666 120.616 121.223 0.100 0.000 2.291 75 L HA -0.001 4.342 4.340 0.005 0.000 0.214 75 L C 1.344 178.357 176.870 0.238 0.000 1.120 75 L CA 0.749 55.683 54.840 0.157 0.000 0.799 75 L CB -0.102 42.022 42.059 0.108 0.000 0.925 75 L HN 0.440 nan 8.230 nan 0.000 0.446 76 c N 0.049 118.814 118.600 0.276 0.000 2.626 76 c HA 0.121 4.694 4.570 0.005 0.000 0.266 76 c C 0.923 175.075 174.090 0.105 0.000 1.317 76 c CA -0.665 55.779 56.329 0.192 0.000 1.716 76 c CB -1.498 41.126 42.510 0.190 0.000 1.819 76 c HN 0.608 nan 8.230 nan 0.000 0.578 77 N N 1.674 120.428 118.700 0.089 0.000 2.714 77 N HA -0.184 4.559 4.740 0.005 0.000 0.253 77 N C -0.581 174.948 175.510 0.031 0.000 1.024 77 N CA 1.522 54.602 53.050 0.049 0.000 0.726 77 N CB -1.427 37.086 38.487 0.043 0.000 0.908 77 N HN 0.779 nan 8.380 nan 0.000 0.542 78 I N -4.175 116.411 120.570 0.027 0.000 2.827 78 I HA 0.628 4.801 4.170 0.005 0.000 0.298 78 I C -2.728 173.373 176.117 -0.026 0.000 1.235 78 I CA -2.350 58.951 61.300 0.002 0.000 1.021 78 I CB 2.962 40.964 38.000 0.003 0.000 1.259 78 I HN -0.295 nan 8.210 nan 0.000 0.427 79 P HA 0.141 nan 4.420 nan 0.000 0.271 79 P C 0.531 177.740 177.300 -0.152 0.000 1.216 79 P CA -0.150 62.898 63.100 -0.087 0.000 0.776 79 P CB 1.209 32.868 31.700 -0.068 0.000 0.881 80 c N 1.749 120.180 118.600 -0.283 0.000 2.411 80 c HA -0.137 4.436 4.570 0.005 0.000 0.279 80 c C 2.962 176.775 174.090 -0.462 0.000 1.288 80 c CA 1.761 57.755 56.329 -0.558 0.000 1.764 80 c CB -1.895 39.828 42.510 -1.311 0.000 1.974 80 c HN 0.721 nan 8.230 nan 0.000 0.498 81 S N 2.015 117.543 115.700 -0.286 0.000 2.419 81 S HA -0.152 4.321 4.470 0.005 0.000 0.235 81 S C 1.899 176.468 174.600 -0.052 0.000 1.019 81 S CA 1.410 59.543 58.200 -0.112 0.000 0.982 81 S CB -0.520 62.647 63.200 -0.055 0.000 0.789 81 S HN 0.661 nan 8.310 nan 0.000 0.490 82 A N 1.603 124.385 122.820 -0.063 0.000 2.070 82 A HA 0.200 4.523 4.320 0.005 0.000 0.220 82 A C 2.107 179.683 177.584 -0.012 0.000 1.159 82 A CA 1.099 53.119 52.037 -0.030 0.000 0.656 82 A CB -0.729 18.252 19.000 -0.032 0.000 0.800 82 A HN 0.599 nan 8.150 nan 0.000 0.453 83 L N -0.838 120.378 121.223 -0.011 0.000 2.599 83 L HA 0.086 4.429 4.340 0.005 0.000 0.230 83 L C 1.320 178.238 176.870 0.081 0.000 1.141 83 L CA 0.173 55.035 54.840 0.037 0.000 0.877 83 L CB -0.113 41.991 42.059 0.075 0.000 1.009 83 L HN 0.349 nan 8.230 nan 0.000 0.447 84 L N -1.925 119.344 121.223 0.077 0.000 2.693 84 L HA 0.170 4.513 4.340 0.005 0.000 0.235 84 L C 1.277 178.194 176.870 0.078 0.000 1.127 84 L CA -0.169 54.732 54.840 0.101 0.000 0.914 84 L CB 0.256 42.387 42.059 0.121 0.000 1.193 84 L HN 0.056 nan 8.230 nan 0.000 0.502 85 S N 0.130 115.864 115.700 0.057 0.000 2.573 85 S HA -0.012 4.461 4.470 0.005 0.000 0.277 85 S C 1.572 176.219 174.600 0.078 0.000 1.346 85 S CA 0.233 58.463 58.200 0.050 0.000 1.034 85 S CB 1.057 64.275 63.200 0.029 0.000 0.879 85 S HN 0.405 nan 8.310 nan 0.000 0.528 86 S N 1.756 117.495 115.700 0.066 0.000 2.447 86 S HA -0.070 4.403 4.470 0.005 0.000 0.233 86 S C 0.453 175.136 174.600 0.138 0.000 1.006 86 S CA 0.606 58.855 58.200 0.080 0.000 0.957 86 S CB -0.344 62.859 63.200 0.005 0.000 0.773 86 S HN 0.795 nan 8.310 nan 0.000 0.507 87 D N 1.901 122.354 120.400 0.088 0.000 2.316 87 D HA 0.190 4.833 4.640 0.005 0.000 0.245 87 D C 0.986 177.290 176.300 0.007 0.000 1.171 87 D CA -0.741 53.302 54.000 0.073 0.000 0.856 87 D CB 0.795 41.621 40.800 0.044 0.000 1.090 87 D HN 0.451 nan 8.370 nan 0.000 0.476 88 I N 0.921 121.452 120.570 -0.064 0.000 3.684 88 I HA 0.004 4.177 4.170 0.005 0.000 0.304 88 I C 1.152 177.046 176.117 -0.373 0.000 1.278 88 I CA -0.205 60.967 61.300 -0.213 0.000 1.272 88 I CB -0.188 37.624 38.000 -0.313 0.000 1.029 88 I HN 0.105 nan 8.210 nan 0.000 0.458 89 T N 2.021 116.346 114.554 -0.382 0.000 2.624 89 T HA -0.254 4.099 4.350 0.005 0.000 0.268 89 T C 2.149 176.723 174.700 -0.210 0.000 1.041 89 T CA 2.267 64.154 62.100 -0.355 0.000 1.159 89 T CB -0.326 68.487 68.868 -0.092 0.000 0.863 89 T HN 0.654 nan 8.240 nan 0.000 0.434 90 A N 1.030 123.773 122.820 -0.127 0.000 1.902 90 A HA -0.087 4.236 4.320 0.005 0.000 0.217 90 A C 2.650 180.176 177.584 -0.097 0.000 1.181 90 A CA 1.999 53.986 52.037 -0.084 0.000 0.623 90 A CB -0.907 18.066 19.000 -0.045 0.000 0.818 90 A HN 0.434 nan 8.150 nan 0.000 0.443 91 S N -0.547 115.086 115.700 -0.113 0.000 2.368 91 S HA -0.131 4.342 4.470 0.005 0.000 0.225 91 S C 1.929 176.426 174.600 -0.172 0.000 1.030 91 S CA 1.462 59.600 58.200 -0.102 0.000 0.999 91 S CB -0.431 62.714 63.200 -0.092 0.000 0.844 91 S HN 0.349 nan 8.310 nan 0.000 0.459 92 V N 2.883 122.634 119.914 -0.271 0.000 2.295 92 V HA -0.172 3.951 4.120 0.005 0.000 0.246 92 V C 2.120 178.021 176.094 -0.322 0.000 1.049 92 V CA 1.633 63.717 62.300 -0.361 0.000 1.024 92 V CB -0.807 30.760 31.823 -0.425 0.000 0.648 92 V HN 0.416 nan 8.190 nan 0.000 0.447 93 N N -0.585 117.976 118.700 -0.232 0.000 2.120 93 N HA -0.184 4.559 4.740 0.005 0.000 0.188 93 N C 1.836 177.253 175.510 -0.155 0.000 1.024 93 N CA 1.771 54.712 53.050 -0.181 0.000 0.852 93 N CB -0.904 37.521 38.487 -0.104 0.000 1.003 93 N HN 0.554 nan 8.380 nan 0.000 0.424 94 c N 0.880 119.407 118.600 -0.122 0.000 2.446 94 c HA 0.158 4.731 4.570 0.005 0.000 0.277 94 c C 2.771 176.752 174.090 -0.181 0.000 1.275 94 c CA 0.888 57.154 56.329 -0.105 0.000 1.727 94 c CB -1.229 41.256 42.510 -0.042 0.000 2.010 94 c HN 0.474 nan 8.230 nan 0.000 0.486 95 A N 0.479 123.220 122.820 -0.131 0.000 1.948 95 A HA -0.236 4.087 4.320 0.005 0.000 0.220 95 A C 2.172 179.721 177.584 -0.059 0.000 1.177 95 A CA 2.039 54.080 52.037 0.007 0.000 0.636 95 A CB -0.619 18.347 19.000 -0.057 0.000 0.815 95 A HN 0.772 nan 8.150 nan 0.000 0.449 96 K N -0.521 119.701 120.400 -0.296 0.000 2.063 96 K HA -0.186 4.137 4.320 0.005 0.000 0.208 96 K C 2.217 178.797 176.600 -0.034 0.000 1.048 96 K CA 1.717 57.787 56.287 -0.361 0.000 0.928 96 K CB -0.151 31.948 32.500 -0.668 0.000 0.713 96 K HN 0.543 nan 8.250 nan 0.000 0.442 97 K N 1.247 121.593 120.400 -0.090 0.000 2.057 97 K HA -0.096 4.227 4.320 0.005 0.000 0.206 97 K C 2.025 178.515 176.600 -0.183 0.000 1.050 97 K CA 1.057 57.314 56.287 -0.050 0.000 0.935 97 K CB -0.012 32.484 32.500 -0.006 0.000 0.715 97 K HN 0.040 nan 8.250 nan 0.000 0.439 98 I N 0.431 120.710 120.570 -0.485 0.000 2.179 98 I HA -0.255 3.918 4.170 0.005 0.000 0.242 98 I C 2.285 178.243 176.117 -0.266 0.000 1.088 98 I CA 0.960 61.807 61.300 -0.755 0.000 1.357 98 I CB -0.273 37.071 38.000 -1.094 0.000 1.051 98 I HN 0.048 nan 8.210 nan 0.000 0.409 99 V N -0.006 119.926 119.914 0.030 0.000 2.913 99 V HA -0.174 3.949 4.120 0.005 0.000 0.260 99 V C 2.079 178.269 176.094 0.160 0.000 1.098 99 V CA 1.904 64.310 62.300 0.176 0.000 1.121 99 V CB -0.120 31.969 31.823 0.444 0.000 0.714 99 V HN 0.368 nan 8.190 nan 0.000 0.487 100 S N -0.574 115.215 115.700 0.147 0.000 2.593 100 S HA -0.035 4.438 4.470 0.005 0.000 0.217 100 S C 1.376 176.023 174.600 0.077 0.000 0.966 100 S CA 0.711 58.991 58.200 0.133 0.000 0.914 100 S CB -0.074 63.223 63.200 0.162 0.000 0.776 100 S HN 0.778 nan 8.310 nan 0.000 0.523 101 D N 0.746 121.175 120.400 0.048 0.000 2.348 101 D HA 0.105 4.747 4.640 0.005 0.000 0.216 101 D C 1.446 177.756 176.300 0.017 0.000 0.970 101 D CA 1.148 55.177 54.000 0.049 0.000 0.889 101 D CB -0.023 40.829 40.800 0.086 0.000 0.912 101 D HN 0.427 nan 8.370 nan 0.000 0.524 102 G N -0.402 108.411 108.800 0.022 0.000 3.006 102 G HA2 -0.203 3.760 3.960 0.005 0.000 0.195 102 G HA3 -0.203 3.760 3.960 0.005 0.000 0.195 102 G C 0.824 175.740 174.900 0.027 0.000 1.034 102 G CA -0.100 45.011 45.100 0.018 0.000 0.807 102 G HN 0.183 nan 8.290 nan 0.000 0.469 103 N N 1.860 120.570 118.700 0.016 0.000 2.214 103 N HA 0.394 5.137 4.740 0.005 0.000 0.214 103 N C 1.517 177.052 175.510 0.042 0.000 1.132 103 N CA 1.328 54.397 53.050 0.031 0.000 0.856 103 N CB 0.815 39.310 38.487 0.012 0.000 1.020 103 N HN 1.186 nan 8.380 nan 0.000 0.509 104 G N 1.915 110.745 108.800 0.049 0.000 2.594 104 G HA2 -0.361 3.602 3.960 0.005 0.000 0.297 104 G HA3 -0.361 3.602 3.960 0.005 0.000 0.297 104 G C 0.844 175.615 174.900 -0.215 0.000 1.273 104 G CA 0.434 45.560 45.100 0.044 0.000 0.974 104 G HN 0.278 nan 8.290 nan 0.000 0.552 105 M N 1.611 120.786 119.600 -0.708 0.000 2.659 105 M HA 0.039 4.522 4.480 0.005 0.000 0.243 105 M C 1.984 178.114 176.300 -0.284 0.000 1.111 105 M CA 0.471 55.215 55.300 -0.927 0.000 1.070 105 M CB -0.336 30.760 32.600 -2.506 0.000 1.525 105 M HN 0.469 nan 8.290 nan 0.000 0.517 106 N N 1.095 119.797 118.700 0.003 0.000 2.519 106 N HA -0.082 4.661 4.740 0.005 0.000 0.186 106 N C 1.651 177.229 175.510 0.114 0.000 1.062 106 N CA 1.051 54.255 53.050 0.257 0.000 0.910 106 N CB -0.041 38.581 38.487 0.225 0.000 0.958 106 N HN 0.359 nan 8.380 nan 0.000 0.445 107 A N 0.585 123.370 122.820 -0.058 0.000 1.978 107 A HA -0.131 4.192 4.320 0.005 0.000 0.220 107 A C 0.748 178.153 177.584 -0.299 0.000 1.170 107 A CA 0.684 52.560 52.037 -0.268 0.000 0.636 107 A CB -0.294 18.345 19.000 -0.602 0.000 0.810 107 A HN 0.315 nan 8.150 nan 0.000 0.448 108 W N 1.051 122.346 121.300 -0.008 0.000 2.317 108 W HA 0.365 5.025 4.660 0.001 0.000 0.327 108 W C 1.209 177.807 176.519 0.130 0.000 1.036 108 W CA -0.175 57.199 57.345 0.048 0.000 1.419 108 W CB 0.701 30.167 29.460 0.010 0.000 1.253 108 W HN 0.235 nan 8.180 nan 0.000 0.392 109 V N 1.706 121.760 119.914 0.233 0.000 2.490 109 V HA -0.254 3.869 4.120 0.005 0.000 0.250 109 V C 1.979 178.171 176.094 0.164 0.000 1.061 109 V CA 2.222 64.625 62.300 0.173 0.000 1.064 109 V CB -1.092 30.790 31.823 0.098 0.000 0.670 109 V HN 0.469 nan 8.190 nan 0.000 0.461 110 A N -0.324 122.611 122.820 0.191 0.000 1.969 110 A HA -0.180 4.143 4.320 0.005 0.000 0.218 110 A C 1.898 179.569 177.584 0.145 0.000 1.169 110 A CA 1.650 53.764 52.037 0.129 0.000 0.635 110 A CB -1.042 18.051 19.000 0.155 0.000 0.810 110 A HN 0.866 nan 8.150 nan 0.000 0.445 111 W N 0.680 122.023 121.300 0.071 0.000 2.355 111 W HA -0.178 4.485 4.660 0.005 0.000 0.309 111 W C 2.375 178.899 176.519 0.009 0.000 1.206 111 W CA 1.980 59.329 57.345 0.007 0.000 1.284 111 W CB -0.196 29.228 29.460 -0.060 0.000 1.145 111 W HN 0.294 nan 8.180 nan 0.000 0.502 112 R N 0.324 120.899 120.500 0.124 0.000 2.091 112 R HA -0.196 4.147 4.340 0.005 0.000 0.238 112 R C 1.818 177.979 176.300 -0.231 0.000 1.136 112 R CA 2.036 58.056 56.100 -0.132 0.000 0.959 112 R CB -0.641 29.735 30.300 0.125 0.000 0.856 112 R HN 0.153 nan 8.270 nan 0.000 0.437 113 N N -0.020 118.603 118.700 -0.129 0.000 2.409 113 N HA -0.047 4.696 4.740 0.005 0.000 0.179 113 N C 1.022 176.404 175.510 -0.212 0.000 1.032 113 N CA 0.986 53.949 53.050 -0.144 0.000 0.898 113 N CB 0.214 38.645 38.487 -0.093 0.000 0.971 113 N HN 0.334 nan 8.380 nan 0.000 0.441 114 R N -1.790 118.553 120.500 -0.262 0.000 2.513 114 R HA 0.321 4.664 4.340 0.005 0.000 0.245 114 R C 1.037 177.214 176.300 -0.206 0.000 0.908 114 R CA 0.050 55.957 56.100 -0.321 0.000 1.023 114 R CB 0.505 30.432 30.300 -0.621 0.000 1.338 114 R HN 0.120 nan 8.270 nan 0.000 0.575 115 c N 0.567 118.978 118.600 -0.315 0.000 2.553 115 c HA 0.195 4.768 4.570 0.005 0.000 0.447 115 c C 0.984 174.755 174.090 -0.531 0.000 1.351 115 c CA -0.476 55.669 56.329 -0.307 0.000 2.354 115 c CB 0.128 42.448 42.510 -0.318 0.000 2.905 115 c HN 0.256 nan 8.230 nan 0.000 0.554 116 K N 1.269 121.018 120.400 -1.085 0.000 2.491 116 K HA 0.274 4.597 4.320 0.005 0.000 0.279 116 K C 1.175 177.547 176.600 -0.380 0.000 1.026 116 K CA 1.304 56.995 56.287 -0.992 0.000 1.070 116 K CB -0.231 31.555 32.500 -1.190 0.000 0.887 116 K HN 0.673 nan 8.250 nan 0.000 0.481 117 G N 2.443 111.136 108.800 -0.179 0.000 2.199 117 G HA2 -0.319 3.644 3.960 0.005 0.000 0.254 117 G HA3 -0.319 3.644 3.960 0.005 0.000 0.254 117 G C 0.260 175.137 174.900 -0.037 0.000 0.982 117 G CA 0.648 45.703 45.100 -0.075 0.000 0.632 117 G HN 0.850 nan 8.290 nan 0.000 0.529 118 T N -1.889 112.645 114.554 -0.033 0.000 2.824 118 T HA 0.507 4.860 4.350 0.005 0.000 0.277 118 T C 0.127 174.868 174.700 0.069 0.000 0.975 118 T CA 0.365 62.479 62.100 0.023 0.000 0.966 118 T CB 1.727 70.630 68.868 0.059 0.000 1.054 118 T HN 0.125 nan 8.240 nan 0.000 0.533 119 D N 0.993 121.437 120.400 0.074 0.000 2.608 119 D HA 0.112 4.755 4.640 0.005 0.000 0.224 119 D C 1.556 177.936 176.300 0.134 0.000 1.123 119 D CA -0.398 53.647 54.000 0.074 0.000 1.030 119 D CB -0.538 40.279 40.800 0.028 0.000 1.093 119 D HN 0.507 nan 8.370 nan 0.000 0.497 120 V N 0.918 120.956 119.914 0.208 0.000 2.913 120 V HA -0.156 3.967 4.120 0.005 0.000 0.260 120 V C 2.029 178.319 176.094 0.327 0.000 1.098 120 V CA 0.974 63.499 62.300 0.374 0.000 1.121 120 V CB -0.450 31.566 31.823 0.322 0.000 0.714 120 V HN 0.395 nan 8.190 nan 0.000 0.487 121 Q N 1.287 121.195 119.800 0.179 0.000 2.226 121 Q HA -0.170 4.172 4.340 0.005 0.000 0.204 121 Q C 2.223 178.276 176.000 0.087 0.000 0.975 121 Q CA 2.026 57.909 55.803 0.133 0.000 0.866 121 Q CB -0.375 28.413 28.738 0.084 0.000 0.915 121 Q HN 0.751 nan 8.270 nan 0.000 0.440 122 A N -0.334 122.489 122.820 0.006 0.000 1.986 122 A HA -0.192 4.131 4.320 0.005 0.000 0.220 122 A C 1.626 179.093 177.584 -0.195 0.000 1.171 122 A CA 1.299 53.247 52.037 -0.148 0.000 0.640 122 A CB -1.204 17.624 19.000 -0.286 0.000 0.811 122 A HN 0.575 nan 8.150 nan 0.000 0.451 123 W N -0.023 121.314 121.300 0.061 0.000 2.525 123 W HA 0.062 4.726 4.660 0.006 0.000 0.259 123 W C 1.647 178.197 176.519 0.051 0.000 1.253 123 W CA 0.905 58.290 57.345 0.068 0.000 1.262 123 W CB -0.140 29.371 29.460 0.085 0.000 1.122 123 W HN 0.521 nan 8.180 nan 0.000 0.607 124 I N -2.800 117.894 120.570 0.208 0.000 4.081 124 I HA 0.463 4.636 4.170 0.005 0.000 0.333 124 I C 1.275 177.433 176.117 0.069 0.000 1.413 124 I CA -0.644 60.734 61.300 0.131 0.000 1.110 124 I CB -1.006 37.069 38.000 0.126 0.000 1.082 124 I HN -0.228 nan 8.210 nan 0.000 0.402 125 R N 1.799 122.323 120.500 0.039 0.000 2.522 125 R HA 0.456 4.799 4.340 0.005 0.000 0.284 125 R C 1.338 177.644 176.300 0.009 0.000 1.032 125 R CA 0.556 56.661 56.100 0.009 0.000 1.049 125 R CB -1.125 29.160 30.300 -0.026 0.000 0.956 125 R HN 0.995 nan 8.270 nan 0.000 0.422 126 G N 0.058 108.864 108.800 0.009 0.000 2.234 126 G HA2 -0.281 3.682 3.960 0.005 0.000 0.260 126 G HA3 -0.281 3.682 3.960 0.005 0.000 0.260 126 G C 0.551 175.459 174.900 0.013 0.000 0.987 126 G CA 0.398 45.503 45.100 0.008 0.000 0.625 126 G HN 1.171 nan 8.290 nan 0.000 0.532 127 c N 1.841 120.453 118.600 0.020 0.000 2.593 127 c HA 0.532 5.105 4.570 0.005 0.000 0.409 127 c C 1.222 175.322 174.090 0.017 0.000 1.304 127 c CA -0.722 55.619 56.329 0.020 0.000 2.007 127 c CB 0.335 42.861 42.510 0.026 0.000 2.614 127 c HN 0.469 nan 8.230 nan 0.000 0.585 128 R N 3.065 123.572 120.500 0.012 0.000 2.429 128 R HA 0.406 4.749 4.340 0.005 0.000 0.302 128 R C -0.519 175.787 176.300 0.010 0.000 1.268 128 R CA 0.142 56.248 56.100 0.010 0.000 1.090 128 R CB -0.145 30.159 30.300 0.007 0.000 1.102 128 R HN 0.621 nan 8.270 nan 0.000 0.522 129 L N 0.000 121.231 121.223 0.013 0.000 2.949 129 L HA 0.000 4.343 4.340 0.005 0.000 0.249 129 L CA 0.000 54.848 54.840 0.013 0.000 0.813 129 L CB 0.000 42.072 42.059 0.021 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502