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 1jse_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVYGRcELAA AMKRLGLDNY RGYSLGNWVc AAKFESNFNT HATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSKNLcNIPc SALLSSDITA SVNcAKKIAS DATA SEQUENCE GGNGMNAWVA WRNRcKGTDV HAWIRGcRL 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 0.000 176.525 176.600 -0.124 0.000 0.988 1 K CA 0.000 56.138 56.287 -0.248 0.000 0.838 1 K CB 0.000 32.364 32.500 -0.227 0.000 1.064 2 V N 4.736 124.596 119.914 -0.090 0.000 2.333 2 V HA 0.329 4.447 4.120 -0.002 0.000 0.274 2 V C -0.562 175.537 176.094 0.009 0.000 1.028 2 V CA -0.579 61.743 62.300 0.037 0.000 0.851 2 V CB 0.299 32.150 31.823 0.046 0.000 1.000 2 V HN 0.583 nan 8.190 nan 0.000 0.456 3 Y N 2.583 122.888 120.300 0.008 0.000 2.326 3 Y HA 0.500 5.049 4.550 -0.003 0.000 0.333 3 Y C 1.272 177.106 175.900 -0.112 0.000 1.240 3 Y CA 0.791 58.840 58.100 -0.085 0.000 1.365 3 Y CB 0.905 39.256 38.460 -0.181 0.000 1.289 3 Y HN 0.718 nan 8.280 nan 0.000 0.548 4 G N 1.889 110.685 108.800 -0.005 0.000 2.539 4 G HA2 0.138 4.097 3.960 -0.002 0.000 0.258 4 G HA3 0.138 4.097 3.960 -0.002 0.000 0.258 4 G C 0.797 175.542 174.900 -0.259 0.000 1.202 4 G CA -0.562 44.508 45.100 -0.050 0.000 0.851 4 G HN 0.834 nan 8.290 nan 0.000 0.556 5 R N -0.013 120.349 120.500 -0.229 0.000 2.082 5 R HA -0.133 4.206 4.340 -0.002 0.000 0.234 5 R C 2.303 178.507 176.300 -0.161 0.000 1.136 5 R CA 2.199 58.127 56.100 -0.288 0.000 0.935 5 R CB -0.646 29.734 30.300 0.134 0.000 0.842 5 R HN 0.535 nan 8.270 nan 0.000 0.430 6 c N 0.516 119.086 118.600 -0.050 0.000 2.446 6 c HA 0.019 4.588 4.570 -0.002 0.000 0.279 6 c C 2.489 176.561 174.090 -0.030 0.000 1.366 6 c CA 0.441 56.757 56.329 -0.022 0.000 1.763 6 c CB -0.667 41.844 42.510 0.002 0.000 1.929 6 c HN 0.649 nan 8.230 nan 0.000 0.509 7 E N 0.783 120.969 120.200 -0.024 0.000 2.077 7 E HA -0.241 4.107 4.350 -0.002 0.000 0.193 7 E C 2.048 178.683 176.600 0.058 0.000 0.989 7 E CA 1.121 57.543 56.400 0.036 0.000 0.800 7 E CB -0.156 29.579 29.700 0.059 0.000 0.746 7 E HN 0.509 nan 8.360 nan 0.000 0.452 8 L N 0.830 122.024 121.223 -0.048 0.000 2.056 8 L HA -0.060 4.278 4.340 -0.002 0.000 0.207 8 L C 2.287 179.038 176.870 -0.198 0.000 1.078 8 L CA 2.096 56.775 54.840 -0.268 0.000 0.749 8 L CB -0.714 41.030 42.059 -0.524 0.000 0.901 8 L HN 0.171 nan 8.230 nan 0.000 0.433 9 A N -0.379 122.365 122.820 -0.126 0.000 1.908 9 A HA -0.181 4.138 4.320 -0.002 0.000 0.218 9 A C 2.455 180.008 177.584 -0.051 0.000 1.181 9 A CA 2.065 54.069 52.037 -0.055 0.000 0.627 9 A CB -1.228 17.774 19.000 0.004 0.000 0.818 9 A HN 0.580 nan 8.150 nan 0.000 0.445 10 A N -0.327 122.469 122.820 -0.040 0.000 1.898 10 A HA 0.189 4.507 4.320 -0.002 0.000 0.216 10 A C 2.508 180.063 177.584 -0.048 0.000 1.181 10 A CA 2.052 54.071 52.037 -0.031 0.000 0.620 10 A CB -1.001 17.992 19.000 -0.012 0.000 0.819 10 A HN 1.087 nan 8.150 nan 0.000 0.442 11 A N -0.613 122.173 122.820 -0.057 0.000 1.933 11 A HA -0.101 4.218 4.320 -0.002 0.000 0.218 11 A C 2.250 179.755 177.584 -0.131 0.000 1.175 11 A CA 1.780 53.772 52.037 -0.075 0.000 0.628 11 A CB -0.516 18.443 19.000 -0.067 0.000 0.814 11 A HN 0.534 nan 8.150 nan 0.000 0.444 12 M N -1.030 118.471 119.600 -0.165 0.000 2.175 12 M HA -0.120 4.359 4.480 -0.002 0.000 0.264 12 M C 2.252 178.443 176.300 -0.181 0.000 1.063 12 M CA 1.921 57.098 55.300 -0.205 0.000 1.119 12 M CB -0.263 32.213 32.600 -0.207 0.000 1.377 12 M HN 0.469 nan 8.290 nan 0.000 0.415 13 K N 0.736 121.068 120.400 -0.114 0.000 2.057 13 K HA -0.152 4.167 4.320 -0.002 0.000 0.207 13 K C 1.877 178.425 176.600 -0.087 0.000 1.049 13 K CA 1.493 57.730 56.287 -0.084 0.000 0.931 13 K CB 0.023 32.497 32.500 -0.044 0.000 0.714 13 K HN 0.209 nan 8.250 nan 0.000 0.440 14 R N 0.081 120.533 120.500 -0.081 0.000 2.237 14 R HA -0.019 4.320 4.340 -0.002 0.000 0.219 14 R C 1.515 177.761 176.300 -0.091 0.000 1.080 14 R CA 0.708 56.767 56.100 -0.070 0.000 0.995 14 R CB -0.019 30.249 30.300 -0.053 0.000 0.875 14 R HN 0.242 nan 8.270 nan 0.000 0.462 15 L N -0.736 120.408 121.223 -0.132 0.000 2.667 15 L HA 0.262 4.601 4.340 -0.002 0.000 0.232 15 L C 0.814 177.560 176.870 -0.205 0.000 1.138 15 L CA 0.079 54.821 54.840 -0.164 0.000 0.921 15 L CB 0.787 42.730 42.059 -0.193 0.000 1.180 15 L HN 0.378 nan 8.230 nan 0.000 0.487 16 G N -0.061 108.633 108.800 -0.176 0.000 2.132 16 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.234 16 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.234 16 G C 0.662 175.430 174.900 -0.219 0.000 0.989 16 G CA 0.109 45.115 45.100 -0.156 0.000 0.676 16 G HN 0.285 nan 8.290 nan 0.000 0.522 17 L N -0.106 120.919 121.223 -0.331 0.000 2.341 17 L HA 0.172 4.511 4.340 -0.002 0.000 0.214 17 L C 1.286 178.051 176.870 -0.174 0.000 1.115 17 L CA 0.296 54.816 54.840 -0.534 0.000 0.820 17 L CB -0.032 41.417 42.059 -1.017 0.000 0.944 17 L HN 0.228 nan 8.230 nan 0.000 0.452 18 D N 1.192 121.570 120.400 -0.036 0.000 2.401 18 D HA -0.047 4.592 4.640 -0.002 0.000 0.254 18 D C 0.380 176.774 176.300 0.157 0.000 1.192 18 D CA 0.460 54.522 54.000 0.104 0.000 0.885 18 D CB 0.226 41.060 40.800 0.056 0.000 1.147 18 D HN 0.067 nan 8.370 nan 0.000 0.478 19 N N 2.374 121.223 118.700 0.249 0.000 2.829 19 N HA -0.298 4.441 4.740 -0.002 0.000 0.250 19 N C -0.776 174.874 175.510 0.234 0.000 1.090 19 N CA 0.299 53.474 53.050 0.209 0.000 0.781 19 N CB -2.002 36.552 38.487 0.112 0.000 1.124 19 N HN 0.516 nan 8.380 nan 0.000 0.559 20 Y N 2.544 122.981 120.300 0.229 0.000 2.436 20 Y HA 0.160 4.708 4.550 -0.003 0.000 0.336 20 Y C 1.209 177.309 175.900 0.334 0.000 1.049 20 Y CA 0.173 58.394 58.100 0.201 0.000 1.294 20 Y CB 0.420 38.930 38.460 0.083 0.000 1.179 20 Y HN 0.112 nan 8.280 nan 0.000 0.520 21 R N 4.022 124.309 120.500 -0.355 0.000 3.516 21 R HA -0.234 4.104 4.340 -0.002 0.000 0.271 21 R C 0.975 177.196 176.300 -0.132 0.000 1.098 21 R CA 0.828 56.797 56.100 -0.219 0.000 0.732 21 R CB -2.371 27.830 30.300 -0.166 0.000 1.152 21 R HN 1.358 nan 8.270 nan 0.000 0.455 22 G N -1.342 107.400 108.800 -0.096 0.000 2.184 22 G HA2 -0.368 3.590 3.960 -0.002 0.000 0.264 22 G HA3 -0.368 3.590 3.960 -0.002 0.000 0.264 22 G C -0.209 174.584 174.900 -0.178 0.000 0.975 22 G CA 0.547 45.550 45.100 -0.163 0.000 0.642 22 G HN 0.427 nan 8.290 nan 0.000 0.536 23 Y N 2.207 122.594 120.300 0.144 0.000 2.367 23 Y HA 0.541 5.089 4.550 -0.003 0.000 0.342 23 Y C 1.177 177.239 175.900 0.270 0.000 0.979 23 Y CA -0.419 57.760 58.100 0.132 0.000 1.161 23 Y CB 1.233 39.662 38.460 -0.051 0.000 1.155 23 Y HN 0.374 nan 8.280 nan 0.000 0.503 24 S N 2.584 118.482 115.700 0.331 0.000 2.584 24 S HA 0.005 4.474 4.470 -0.002 0.000 0.270 24 S C 1.182 176.009 174.600 0.379 0.000 1.346 24 S CA -0.739 57.638 58.200 0.295 0.000 1.018 24 S CB 0.762 64.094 63.200 0.219 0.000 0.899 24 S HN 0.770 nan 8.310 nan 0.000 0.542 25 L N 2.888 124.303 121.223 0.320 0.000 2.043 25 L HA 0.045 4.384 4.340 -0.002 0.000 0.212 25 L C 2.435 179.511 176.870 0.342 0.000 1.075 25 L CA 2.537 57.590 54.840 0.355 0.000 0.752 25 L CB -1.503 40.660 42.059 0.173 0.000 0.891 25 L HN 1.003 nan 8.230 nan 0.000 0.432 26 G N -0.936 108.039 108.800 0.291 0.000 2.462 26 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.220 26 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.220 26 G C 1.465 176.502 174.900 0.228 0.000 1.121 26 G CA 0.799 46.092 45.100 0.323 0.000 0.758 26 G HN 0.500 nan 8.290 nan 0.000 0.559 27 N N 0.367 119.173 118.700 0.177 0.000 2.104 27 N HA -0.137 4.602 4.740 -0.002 0.000 0.190 27 N C 1.958 177.338 175.510 -0.217 0.000 1.024 27 N CA 1.429 54.494 53.050 0.026 0.000 0.853 27 N CB -0.312 38.077 38.487 -0.163 0.000 1.008 27 N HN 0.611 nan 8.380 nan 0.000 0.424 28 W N 1.131 122.366 121.300 -0.109 0.000 2.388 28 W HA -0.005 4.654 4.660 -0.001 0.000 0.294 28 W C 2.371 178.767 176.519 -0.205 0.000 1.212 28 W CA -0.010 57.183 57.345 -0.253 0.000 1.271 28 W CB -0.851 28.468 29.460 -0.235 0.000 1.126 28 W HN -0.195 nan 8.180 nan 0.000 0.535 29 V N -0.259 119.713 119.914 0.096 0.000 2.307 29 V HA -0.337 3.782 4.120 -0.002 0.000 0.245 29 V C 2.216 178.219 176.094 -0.152 0.000 1.045 29 V CA 1.793 64.128 62.300 0.057 0.000 1.024 29 V CB -1.293 30.628 31.823 0.164 0.000 0.651 29 V HN 0.428 nan 8.190 nan 0.000 0.449 30 c N 0.376 118.698 118.600 -0.462 0.000 2.429 30 c HA -0.091 4.478 4.570 -0.002 0.000 0.277 30 c C 3.104 176.993 174.090 -0.335 0.000 1.262 30 c CA 0.825 56.606 56.329 -0.914 0.000 1.733 30 c CB -1.227 40.757 42.510 -0.877 0.000 2.010 30 c HN 0.587 nan 8.230 nan 0.000 0.483 31 A N 0.485 123.215 122.820 -0.149 0.000 1.883 31 A HA 0.033 4.352 4.320 -0.002 0.000 0.217 31 A C 2.497 179.984 177.584 -0.162 0.000 1.186 31 A CA 2.436 54.397 52.037 -0.127 0.000 0.624 31 A CB -1.270 17.482 19.000 -0.414 0.000 0.822 31 A HN 0.862 nan 8.150 nan 0.000 0.444 32 A N -0.456 122.271 122.820 -0.155 0.000 1.908 32 A HA -0.187 4.132 4.320 -0.002 0.000 0.218 32 A C 2.183 179.667 177.584 -0.166 0.000 1.181 32 A CA 2.013 54.012 52.037 -0.063 0.000 0.627 32 A CB -0.463 18.588 19.000 0.086 0.000 0.818 32 A HN 0.456 nan 8.150 nan 0.000 0.445 33 K N -0.987 119.174 120.400 -0.398 0.000 2.009 33 K HA -0.152 4.167 4.320 -0.002 0.000 0.210 33 K C 1.602 177.807 176.600 -0.658 0.000 1.049 33 K CA 1.808 57.517 56.287 -0.963 0.000 0.929 33 K CB -0.398 31.403 32.500 -1.165 0.000 0.714 33 K HN 0.438 nan 8.250 nan 0.000 0.440 34 F N 1.575 121.342 119.950 -0.305 0.000 2.456 34 F HA -0.003 4.522 4.527 -0.003 0.000 0.298 34 F C 2.420 178.162 175.800 -0.096 0.000 1.104 34 F CA 0.595 58.494 58.000 -0.168 0.000 1.435 34 F CB 0.061 38.984 39.000 -0.128 0.000 1.078 34 F HN 0.072 nan 8.300 nan 0.000 0.546 35 E N -0.303 119.930 120.200 0.055 0.000 2.046 35 E HA -0.098 4.250 4.350 -0.002 0.000 0.190 35 E C 1.950 178.567 176.600 0.029 0.000 0.982 35 E CA 1.739 58.179 56.400 0.067 0.000 0.800 35 E CB -0.307 29.435 29.700 0.070 0.000 0.756 35 E HN 0.408 nan 8.360 nan 0.000 0.449 36 S N -1.353 114.325 115.700 -0.036 0.000 2.820 36 S HA 0.075 4.544 4.470 -0.002 0.000 0.265 36 S C 0.465 175.021 174.600 -0.073 0.000 1.043 36 S CA 0.130 58.322 58.200 -0.015 0.000 1.245 36 S CB -0.159 63.066 63.200 0.041 0.000 1.187 36 S HN 0.284 nan 8.310 nan 0.000 0.673 37 N N 0.982 119.542 118.700 -0.233 0.000 2.725 37 N HA -0.229 4.510 4.740 -0.002 0.000 0.249 37 N C -0.798 174.596 175.510 -0.193 0.000 1.103 37 N CA 0.772 53.608 53.050 -0.358 0.000 0.707 37 N CB -1.106 37.267 38.487 -0.189 0.000 1.043 37 N HN 0.532 nan 8.380 nan 0.000 0.553 38 F N -3.158 116.780 119.950 -0.020 0.000 2.884 38 F HA -0.221 4.305 4.527 -0.002 0.000 0.294 38 F C 0.550 176.393 175.800 0.072 0.000 0.723 38 F CA 0.667 58.680 58.000 0.022 0.000 1.294 38 F CB -2.238 36.797 39.000 0.059 0.000 1.551 38 F HN 0.299 nan 8.300 nan 0.000 0.363 39 N N 1.023 119.833 118.700 0.183 0.000 2.457 39 N HA 0.275 5.013 4.740 -0.002 0.000 0.250 39 N C 1.202 176.786 175.510 0.123 0.000 0.982 39 N CA 0.640 53.765 53.050 0.124 0.000 0.941 39 N CB 1.259 39.795 38.487 0.082 0.000 1.120 39 N HN 0.236 nan 8.380 nan 0.000 0.505 40 T N 0.204 114.821 114.554 0.105 0.000 3.007 40 T HA -0.071 4.278 4.350 -0.002 0.000 0.270 40 T C 0.955 175.798 174.700 0.239 0.000 1.107 40 T CA 1.206 63.390 62.100 0.140 0.000 1.118 40 T CB -0.441 68.512 68.868 0.143 0.000 0.889 40 T HN 0.634 nan 8.240 nan 0.000 0.506 41 H N 0.716 119.850 119.070 0.108 0.000 2.539 41 H HA 0.592 5.146 4.556 -0.002 0.000 0.269 41 H C 1.250 176.631 175.328 0.089 0.000 0.980 41 H CA -0.557 55.550 56.048 0.098 0.000 1.152 41 H CB 0.115 29.923 29.762 0.077 0.000 1.407 41 H HN 0.492 nan 8.280 nan 0.000 0.564 42 A N 1.996 124.933 122.820 0.194 0.000 2.546 42 A HA 0.211 4.530 4.320 -0.002 0.000 0.243 42 A C 0.735 178.373 177.584 0.089 0.000 1.063 42 A CA 0.449 52.558 52.037 0.119 0.000 0.757 42 A CB -0.095 18.959 19.000 0.091 0.000 0.991 42 A HN 0.405 nan 8.150 nan 0.000 0.503 43 T N 0.467 115.037 114.554 0.025 0.000 2.916 43 T HA 0.692 5.040 4.350 -0.002 0.000 0.305 43 T C -1.010 173.642 174.700 -0.079 0.000 1.119 43 T CA -1.078 60.971 62.100 -0.084 0.000 1.008 43 T CB 1.582 70.371 68.868 -0.133 0.000 1.129 43 T HN 0.591 nan 8.240 nan 0.000 0.480 44 N N 1.356 119.981 118.700 -0.125 0.000 2.324 44 N HA 0.362 5.101 4.740 -0.002 0.000 0.285 44 N C -0.976 174.473 175.510 -0.101 0.000 1.076 44 N CA -0.818 52.188 53.050 -0.074 0.000 0.864 44 N CB 2.520 40.992 38.487 -0.023 0.000 1.632 44 N HN 0.434 nan 8.380 nan 0.000 0.478 45 R N 1.164 121.622 120.500 -0.069 0.000 2.539 45 R HA 0.293 4.631 4.340 -0.002 0.000 0.275 45 R C -0.118 176.163 176.300 -0.032 0.000 1.077 45 R CA -0.087 55.977 56.100 -0.059 0.000 1.097 45 R CB 0.145 30.423 30.300 -0.038 0.000 1.018 45 R HN 0.622 nan 8.270 nan 0.000 0.483 46 N N -0.978 117.707 118.700 -0.026 0.000 2.456 46 N HA 0.084 4.823 4.740 -0.002 0.000 0.296 46 N C 0.761 176.263 175.510 -0.012 0.000 1.102 46 N CA -0.358 52.687 53.050 -0.010 0.000 0.924 46 N CB 1.427 39.914 38.487 -0.001 0.000 1.186 46 N HN 0.502 nan 8.380 nan 0.000 0.492 47 T N -2.391 112.159 114.554 -0.007 0.000 3.228 47 T HA -0.097 4.252 4.350 -0.002 0.000 0.261 47 T C 0.358 175.049 174.700 -0.015 0.000 1.171 47 T CA 0.660 62.754 62.100 -0.009 0.000 1.056 47 T CB -0.457 68.408 68.868 -0.004 0.000 0.938 47 T HN 0.648 nan 8.240 nan 0.000 0.539 48 D N -1.085 119.301 120.400 -0.023 0.000 2.479 48 D HA 0.321 4.960 4.640 -0.002 0.000 0.218 48 D C 1.521 177.795 176.300 -0.043 0.000 1.177 48 D CA 0.120 54.098 54.000 -0.036 0.000 0.830 48 D CB -0.368 40.403 40.800 -0.048 0.000 1.014 48 D HN 0.417 nan 8.370 nan 0.000 0.503 49 G N 0.293 109.074 108.800 -0.031 0.000 2.217 49 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.246 49 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.246 49 G C 0.504 175.391 174.900 -0.021 0.000 0.990 49 G CA 0.393 45.477 45.100 -0.027 0.000 0.627 49 G HN 0.885 nan 8.290 nan 0.000 0.522 50 S N -0.437 115.246 115.700 -0.028 0.000 2.669 50 S HA 0.797 5.266 4.470 -0.002 0.000 0.270 50 S C -0.098 174.497 174.600 -0.008 0.000 1.225 50 S CA 0.631 58.827 58.200 -0.008 0.000 0.991 50 S CB 2.250 65.434 63.200 -0.027 0.000 0.987 50 S HN 0.713 nan 8.310 nan 0.000 0.552 51 T N 1.321 115.880 114.554 0.008 0.000 2.909 51 T HA 0.476 4.824 4.350 -0.002 0.000 0.299 51 T C -1.728 172.872 174.700 -0.167 0.000 1.073 51 T CA -0.703 61.306 62.100 -0.152 0.000 0.999 51 T CB 1.473 70.150 68.868 -0.319 0.000 1.098 51 T HN 0.631 nan 8.240 nan 0.000 0.477 52 D N 1.542 121.812 120.400 -0.217 0.000 2.198 52 D HA 0.428 5.067 4.640 -0.002 0.000 0.245 52 D C -0.949 175.218 176.300 -0.222 0.000 1.079 52 D CA 0.040 53.998 54.000 -0.071 0.000 0.854 52 D CB 0.907 41.722 40.800 0.025 0.000 1.148 52 D HN 0.399 nan 8.370 nan 0.000 0.456 53 Y N 0.487 120.861 120.300 0.123 0.000 2.409 53 Y HA 0.522 5.070 4.550 -0.002 0.000 0.343 53 Y C 1.143 177.115 175.900 0.120 0.000 0.973 53 Y CA -0.353 57.814 58.100 0.111 0.000 1.064 53 Y CB 2.139 40.660 38.460 0.102 0.000 1.207 53 Y HN 0.634 nan 8.280 nan 0.000 0.452 54 G N 1.935 110.892 108.800 0.261 0.000 2.681 54 G HA2 -0.292 3.666 3.960 -0.002 0.000 0.220 54 G HA3 -0.292 3.666 3.960 -0.002 0.000 0.220 54 G C 0.585 175.576 174.900 0.152 0.000 1.353 54 G CA -0.079 45.146 45.100 0.207 0.000 0.872 54 G HN 0.824 nan 8.290 nan 0.000 0.557 55 I N -0.213 120.427 120.570 0.116 0.000 2.454 55 I HA 0.009 4.178 4.170 -0.002 0.000 0.254 55 I C 2.011 178.158 176.117 0.050 0.000 1.156 55 I CA 1.468 62.815 61.300 0.077 0.000 1.433 55 I CB -0.119 37.901 38.000 0.033 0.000 1.082 55 I HN 0.363 nan 8.210 nan 0.000 0.432 56 L N 0.138 121.404 121.223 0.073 0.000 2.857 56 L HA 0.188 4.527 4.340 -0.002 0.000 0.249 56 L C 0.065 177.113 176.870 0.297 0.000 1.172 56 L CA -0.124 54.765 54.840 0.083 0.000 0.980 56 L CB 0.288 42.352 42.059 0.007 0.000 1.299 56 L HN 0.166 nan 8.230 nan 0.000 0.535 57 Q N 1.025 120.966 119.800 0.235 0.000 2.452 57 Q HA -0.175 4.163 4.340 -0.002 0.000 0.318 57 Q C -0.277 175.894 176.000 0.284 0.000 1.386 57 Q CA 0.972 56.917 55.803 0.238 0.000 0.872 57 Q CB -1.704 27.159 28.738 0.210 0.000 1.151 57 Q HN 0.495 nan 8.270 nan 0.000 0.417 58 I N 1.070 121.816 120.570 0.293 0.000 2.395 58 I HA 0.108 4.276 4.170 -0.002 0.000 0.289 58 I C 0.968 177.304 176.117 0.365 0.000 1.023 58 I CA -0.275 61.195 61.300 0.283 0.000 1.350 58 I CB 0.833 38.970 38.000 0.229 0.000 1.409 58 I HN 0.151 nan 8.210 nan 0.000 0.507 59 N N 2.767 121.729 118.700 0.435 0.000 2.508 59 N HA 0.116 4.854 4.740 -0.002 0.000 0.285 59 N C 0.875 176.608 175.510 0.372 0.000 1.144 59 N CA -0.340 52.935 53.050 0.376 0.000 0.978 59 N CB 1.172 39.857 38.487 0.330 0.000 1.180 59 N HN 0.563 nan 8.380 nan 0.000 0.484 60 S N 1.824 117.684 115.700 0.267 0.000 2.593 60 S HA 0.005 4.474 4.470 -0.002 0.000 0.217 60 S C 1.679 176.284 174.600 0.008 0.000 0.966 60 S CA 0.013 58.321 58.200 0.180 0.000 0.914 60 S CB -0.119 63.224 63.200 0.238 0.000 0.776 60 S HN 0.684 nan 8.310 nan 0.000 0.523 61 R N 0.057 120.501 120.500 -0.094 0.000 2.062 61 R HA 0.054 4.393 4.340 -0.002 0.000 0.229 61 R C 1.423 177.416 176.300 -0.512 0.000 1.128 61 R CA 1.581 57.460 56.100 -0.368 0.000 0.960 61 R CB -0.174 29.797 30.300 -0.548 0.000 0.855 61 R HN 0.584 nan 8.270 nan 0.000 0.432 62 W N -2.104 118.981 121.300 -0.358 0.000 2.777 62 W HA 0.189 4.847 4.660 -0.003 0.000 0.260 62 W C 1.306 177.394 176.519 -0.718 0.000 1.194 62 W CA -0.607 56.277 57.345 -0.768 0.000 1.447 62 W CB 0.062 28.638 29.460 -1.474 0.000 1.009 62 W HN 0.063 nan 8.180 nan 0.000 0.613 63 W N -0.802 120.635 121.300 0.229 0.000 2.777 63 W HA 0.215 4.874 4.660 -0.003 0.000 0.260 63 W C 0.673 177.248 176.519 0.094 0.000 1.194 63 W CA 0.007 57.444 57.345 0.153 0.000 1.447 63 W CB -0.186 29.355 29.460 0.136 0.000 1.009 63 W HN -0.347 nan 8.180 nan 0.000 0.613 64 c N -0.168 118.589 118.600 0.262 0.000 2.994 64 c HA 0.650 5.218 4.570 -0.002 0.000 0.304 64 c C -0.611 173.514 174.090 0.058 0.000 1.273 64 c CA -1.213 55.197 56.329 0.134 0.000 1.537 64 c CB 1.063 43.631 42.510 0.096 0.000 2.001 64 c HN 0.155 nan 8.230 nan 0.000 0.471 65 N N 1.176 119.882 118.700 0.009 0.000 2.425 65 N HA 0.378 5.116 4.740 -0.002 0.000 0.268 65 N C 0.134 175.613 175.510 -0.052 0.000 0.991 65 N CA -0.196 52.846 53.050 -0.013 0.000 0.931 65 N CB 1.210 39.690 38.487 -0.011 0.000 1.130 65 N HN 0.877 nan 8.380 nan 0.000 0.493 66 D N 2.066 122.443 120.400 -0.038 0.000 2.369 66 D HA 0.178 4.817 4.640 -0.002 0.000 0.211 66 D C 1.093 177.386 176.300 -0.013 0.000 1.077 66 D CA 0.234 54.200 54.000 -0.056 0.000 0.842 66 D CB -0.413 40.389 40.800 0.002 0.000 0.947 66 D HN 0.690 nan 8.370 nan 0.000 0.509 67 G N 1.975 110.769 108.800 -0.010 0.000 2.168 67 G HA2 -0.402 3.557 3.960 -0.002 0.000 0.263 67 G HA3 -0.402 3.557 3.960 -0.002 0.000 0.263 67 G C 0.983 175.885 174.900 0.003 0.000 0.977 67 G CA 0.662 45.759 45.100 -0.006 0.000 0.659 67 G HN 0.653 nan 8.290 nan 0.000 0.533 68 R N -1.231 119.279 120.500 0.016 0.000 2.549 68 R HA 0.340 4.678 4.340 -0.002 0.000 0.361 68 R C -0.227 176.080 176.300 0.012 0.000 0.969 68 R CA 0.375 56.486 56.100 0.017 0.000 1.158 68 R CB 0.191 30.510 30.300 0.031 0.000 1.456 68 R HN 0.181 nan 8.270 nan 0.000 0.540 69 T N 4.375 118.932 114.554 0.006 0.000 2.801 69 T HA 0.350 4.699 4.350 -0.002 0.000 0.306 69 T C -2.553 172.122 174.700 -0.043 0.000 1.020 69 T CA -1.511 60.580 62.100 -0.015 0.000 0.948 69 T CB 1.676 70.539 68.868 -0.008 0.000 0.962 69 T HN 0.092 nan 8.240 nan 0.000 0.465 70 P HA 0.237 nan 4.420 nan 0.000 0.267 70 P C 0.957 178.204 177.300 -0.089 0.000 1.205 70 P CA 0.326 63.391 63.100 -0.059 0.000 0.765 70 P CB 0.402 32.070 31.700 -0.053 0.000 0.828 71 G N 1.759 110.508 108.800 -0.085 0.000 2.160 71 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.251 71 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.251 71 G C 0.408 175.221 174.900 -0.146 0.000 1.008 71 G CA 0.270 45.304 45.100 -0.110 0.000 0.724 71 G HN 0.830 nan 8.290 nan 0.000 0.514 72 S N -0.422 115.205 115.700 -0.121 0.000 2.558 72 S HA 0.278 4.747 4.470 -0.002 0.000 0.293 72 S C 1.622 176.155 174.600 -0.111 0.000 1.292 72 S CA 0.748 58.870 58.200 -0.131 0.000 1.063 72 S CB 0.864 64.023 63.200 -0.067 0.000 0.831 72 S HN 0.371 nan 8.310 nan 0.000 0.499 73 K N 3.562 123.883 120.400 -0.133 0.000 2.361 73 K HA -0.018 4.301 4.320 -0.002 0.000 0.196 73 K C 0.610 177.199 176.600 -0.018 0.000 1.039 73 K CA 0.531 56.782 56.287 -0.060 0.000 1.001 73 K CB -0.717 31.778 32.500 -0.009 0.000 0.795 73 K HN 0.876 nan 8.250 nan 0.000 0.495 74 N N 1.298 119.993 118.700 -0.007 0.000 2.705 74 N HA -0.201 4.537 4.740 -0.002 0.000 0.255 74 N C 0.348 175.907 175.510 0.082 0.000 1.008 74 N CA 0.417 53.495 53.050 0.047 0.000 0.742 74 N CB -1.432 37.072 38.487 0.029 0.000 0.906 74 N HN 0.282 nan 8.380 nan 0.000 0.541 75 L N -1.292 119.991 121.223 0.100 0.000 2.275 75 L HA -0.140 4.199 4.340 -0.002 0.000 0.215 75 L C 2.007 179.021 176.870 0.240 0.000 1.119 75 L CA 1.159 56.090 54.840 0.152 0.000 0.790 75 L CB -0.195 41.925 42.059 0.101 0.000 0.919 75 L HN 0.493 nan 8.230 nan 0.000 0.443 76 c N -0.216 118.557 118.600 0.289 0.000 2.618 76 c HA 0.107 4.676 4.570 -0.002 0.000 0.264 76 c C 0.974 175.136 174.090 0.121 0.000 1.334 76 c CA -0.611 55.844 56.329 0.210 0.000 1.731 76 c CB -1.423 41.217 42.510 0.216 0.000 1.852 76 c HN 0.596 nan 8.230 nan 0.000 0.566 77 N N 1.547 120.308 118.700 0.102 0.000 2.708 77 N HA -0.178 4.560 4.740 -0.002 0.000 0.255 77 N C -0.668 174.869 175.510 0.045 0.000 1.046 77 N CA 1.496 54.582 53.050 0.061 0.000 0.715 77 N CB -1.277 37.240 38.487 0.050 0.000 0.895 77 N HN 0.794 nan 8.380 nan 0.000 0.545 78 I N -4.061 116.537 120.570 0.047 0.000 2.841 78 I HA 0.630 4.799 4.170 -0.002 0.000 0.298 78 I C -2.804 173.316 176.117 0.004 0.000 1.304 78 I CA -2.217 59.098 61.300 0.025 0.000 1.019 78 I CB 2.907 40.926 38.000 0.032 0.000 1.282 78 I HN -0.279 nan 8.210 nan 0.000 0.432 79 P HA 0.187 nan 4.420 nan 0.000 0.275 79 P C 0.496 177.732 177.300 -0.106 0.000 1.227 79 P CA -0.232 62.833 63.100 -0.058 0.000 0.781 79 P CB 1.241 32.909 31.700 -0.054 0.000 0.906 80 c N 1.452 119.925 118.600 -0.212 0.000 2.410 80 c HA -0.133 4.436 4.570 -0.002 0.000 0.281 80 c C 2.897 176.756 174.090 -0.385 0.000 1.318 80 c CA 1.707 57.788 56.329 -0.414 0.000 1.776 80 c CB -1.898 40.030 42.510 -0.969 0.000 1.942 80 c HN 0.716 nan 8.230 nan 0.000 0.508 81 S N 1.974 117.516 115.700 -0.264 0.000 2.419 81 S HA -0.138 4.331 4.470 -0.002 0.000 0.235 81 S C 1.873 176.440 174.600 -0.056 0.000 1.019 81 S CA 1.384 59.503 58.200 -0.135 0.000 0.982 81 S CB -0.494 62.656 63.200 -0.084 0.000 0.789 81 S HN 0.663 nan 8.310 nan 0.000 0.490 82 A N 1.481 124.271 122.820 -0.049 0.000 2.121 82 A HA 0.282 4.601 4.320 -0.002 0.000 0.218 82 A C 2.066 179.662 177.584 0.019 0.000 1.154 82 A CA 0.841 52.874 52.037 -0.006 0.000 0.679 82 A CB -0.668 18.328 19.000 -0.007 0.000 0.795 82 A HN 0.595 nan 8.150 nan 0.000 0.458 83 L N -0.903 120.332 121.223 0.019 0.000 2.599 83 L HA 0.114 4.452 4.340 -0.002 0.000 0.230 83 L C 1.344 178.290 176.870 0.126 0.000 1.141 83 L CA 0.159 55.043 54.840 0.073 0.000 0.877 83 L CB -0.151 41.969 42.059 0.102 0.000 1.009 83 L HN 0.330 nan 8.230 nan 0.000 0.447 84 L N -0.855 120.444 121.223 0.127 0.000 2.640 84 L HA 0.140 4.478 4.340 -0.002 0.000 0.230 84 L C 1.301 178.313 176.870 0.237 0.000 1.123 84 L CA -0.248 54.719 54.840 0.211 0.000 0.900 84 L CB 0.049 42.209 42.059 0.167 0.000 1.146 84 L HN 0.227 nan 8.230 nan 0.000 0.484 85 S N -0.747 115.044 115.700 0.152 0.000 2.584 85 S HA 0.018 4.487 4.470 -0.002 0.000 0.270 85 S C 1.441 176.124 174.600 0.139 0.000 1.346 85 S CA -0.045 58.234 58.200 0.133 0.000 1.018 85 S CB 1.342 64.590 63.200 0.080 0.000 0.899 85 S HN 0.312 nan 8.310 nan 0.000 0.542 86 S N -0.240 115.528 115.700 0.113 0.000 2.423 86 S HA -0.081 4.388 4.470 -0.002 0.000 0.231 86 S C 0.473 175.170 174.600 0.160 0.000 1.014 86 S CA 0.670 58.932 58.200 0.103 0.000 0.965 86 S CB -0.595 62.614 63.200 0.016 0.000 0.785 86 S HN 0.854 nan 8.310 nan 0.000 0.495 87 D N 1.950 122.413 120.400 0.106 0.000 2.317 87 D HA 0.170 4.809 4.640 -0.002 0.000 0.252 87 D C 1.007 177.344 176.300 0.061 0.000 1.174 87 D CA -0.606 53.446 54.000 0.087 0.000 0.866 87 D CB 0.860 41.687 40.800 0.045 0.000 1.127 87 D HN 0.468 nan 8.370 nan 0.000 0.467 88 I N 0.821 121.407 120.570 0.027 0.000 3.684 88 I HA 0.014 4.182 4.170 -0.002 0.000 0.304 88 I C 1.243 177.320 176.117 -0.066 0.000 1.278 88 I CA -0.279 60.994 61.300 -0.045 0.000 1.272 88 I CB -0.139 37.761 38.000 -0.166 0.000 1.029 88 I HN 0.100 nan 8.210 nan 0.000 0.458 89 T N 2.014 116.538 114.554 -0.049 0.000 2.624 89 T HA -0.256 4.092 4.350 -0.002 0.000 0.268 89 T C 2.147 176.809 174.700 -0.063 0.000 1.041 89 T CA 2.278 64.339 62.100 -0.064 0.000 1.159 89 T CB -0.314 68.528 68.868 -0.043 0.000 0.863 89 T HN 0.649 nan 8.240 nan 0.000 0.434 90 A N 1.056 123.856 122.820 -0.033 0.000 1.898 90 A HA -0.074 4.245 4.320 -0.002 0.000 0.216 90 A C 2.648 180.216 177.584 -0.026 0.000 1.181 90 A CA 1.945 53.969 52.037 -0.022 0.000 0.620 90 A CB -0.888 18.112 19.000 -0.001 0.000 0.819 90 A HN 0.434 nan 8.150 nan 0.000 0.442 91 S N -0.492 115.194 115.700 -0.023 0.000 2.368 91 S HA -0.136 4.332 4.470 -0.002 0.000 0.225 91 S C 1.909 176.465 174.600 -0.075 0.000 1.030 91 S CA 1.491 59.680 58.200 -0.019 0.000 0.999 91 S CB -0.431 62.762 63.200 -0.011 0.000 0.844 91 S HN 0.344 nan 8.310 nan 0.000 0.459 92 V N 2.829 122.661 119.914 -0.137 0.000 2.358 92 V HA -0.152 3.966 4.120 -0.002 0.000 0.246 92 V C 2.100 178.049 176.094 -0.241 0.000 1.047 92 V CA 1.530 63.689 62.300 -0.236 0.000 1.035 92 V CB -0.759 30.896 31.823 -0.280 0.000 0.658 92 V HN 0.417 nan 8.190 nan 0.000 0.452 93 N N -0.599 117.999 118.700 -0.169 0.000 2.166 93 N HA -0.177 4.562 4.740 -0.002 0.000 0.186 93 N C 1.847 177.289 175.510 -0.114 0.000 1.019 93 N CA 1.722 54.681 53.050 -0.150 0.000 0.856 93 N CB -0.851 37.580 38.487 -0.093 0.000 0.993 93 N HN 0.557 nan 8.380 nan 0.000 0.426 94 c N 0.953 119.510 118.600 -0.072 0.000 2.446 94 c HA 0.136 4.705 4.570 -0.002 0.000 0.277 94 c C 2.758 176.783 174.090 -0.109 0.000 1.275 94 c CA 0.984 57.283 56.329 -0.050 0.000 1.727 94 c CB -1.218 41.296 42.510 0.007 0.000 2.010 94 c HN 0.468 nan 8.230 nan 0.000 0.486 95 A N 0.304 123.088 122.820 -0.061 0.000 1.978 95 A HA -0.205 4.114 4.320 -0.002 0.000 0.220 95 A C 2.183 179.795 177.584 0.046 0.000 1.170 95 A CA 1.903 53.992 52.037 0.086 0.000 0.636 95 A CB -0.576 18.467 19.000 0.071 0.000 0.810 95 A HN 0.779 nan 8.150 nan 0.000 0.448 96 K N -0.236 120.057 120.400 -0.178 0.000 2.097 96 K HA -0.116 4.203 4.320 -0.002 0.000 0.206 96 K C 2.036 178.662 176.600 0.044 0.000 1.049 96 K CA 1.500 57.653 56.287 -0.224 0.000 0.933 96 K CB -0.137 32.018 32.500 -0.574 0.000 0.717 96 K HN 0.427 nan 8.250 nan 0.000 0.442 97 K N 0.724 121.106 120.400 -0.030 0.000 2.057 97 K HA -0.069 4.250 4.320 -0.002 0.000 0.206 97 K C 2.119 178.649 176.600 -0.116 0.000 1.050 97 K CA 1.122 57.411 56.287 0.004 0.000 0.935 97 K CB -0.123 32.401 32.500 0.041 0.000 0.715 97 K HN 0.119 nan 8.250 nan 0.000 0.439 98 I N 1.075 121.393 120.570 -0.419 0.000 2.179 98 I HA -0.256 3.912 4.170 -0.002 0.000 0.242 98 I C 2.335 178.301 176.117 -0.253 0.000 1.088 98 I CA 1.187 62.055 61.300 -0.719 0.000 1.357 98 I CB -0.354 36.991 38.000 -1.091 0.000 1.051 98 I HN 0.111 nan 8.210 nan 0.000 0.409 99 A N -0.399 122.440 122.820 0.031 0.000 2.209 99 A HA -0.065 4.253 4.320 -0.002 0.000 0.212 99 A C 2.255 179.951 177.584 0.188 0.000 1.158 99 A CA 1.161 53.306 52.037 0.180 0.000 0.742 99 A CB -0.406 18.883 19.000 0.482 0.000 0.790 99 A HN 0.364 nan 8.150 nan 0.000 0.472 100 S N -0.094 115.701 115.700 0.158 0.000 2.562 100 S HA 0.194 4.662 4.470 -0.002 0.000 0.221 100 S C 1.273 175.915 174.600 0.071 0.000 0.975 100 S CA 0.224 58.500 58.200 0.126 0.000 0.918 100 S CB -0.129 63.156 63.200 0.142 0.000 0.772 100 S HN 0.733 nan 8.310 nan 0.000 0.531 101 G N 0.564 109.390 108.800 0.044 0.000 2.667 101 G HA2 0.396 4.355 3.960 -0.002 0.000 0.250 101 G HA3 0.396 4.355 3.960 -0.002 0.000 0.250 101 G C 1.125 176.034 174.900 0.015 0.000 1.212 101 G CA -0.156 44.956 45.100 0.020 0.000 0.874 101 G HN 0.281 nan 8.290 nan 0.000 0.561 102 G N 0.527 109.327 108.800 0.000 0.000 2.440 102 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.218 102 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.218 102 G C 1.436 176.349 174.900 0.022 0.000 1.154 102 G CA 1.288 46.393 45.100 0.008 0.000 0.767 102 G HN 0.743 nan 8.290 nan 0.000 0.552 103 N N 0.957 119.663 118.700 0.011 0.000 2.336 103 N HA 0.233 4.972 4.740 -0.002 0.000 0.189 103 N C 1.358 176.894 175.510 0.042 0.000 1.113 103 N CA 0.940 54.008 53.050 0.030 0.000 0.858 103 N CB -0.247 38.252 38.487 0.020 0.000 0.970 103 N HN 0.556 nan 8.380 nan 0.000 0.471 104 G N 1.786 110.608 108.800 0.038 0.000 2.611 104 G HA2 -0.391 3.567 3.960 -0.002 0.000 0.301 104 G HA3 -0.391 3.567 3.960 -0.002 0.000 0.301 104 G C 0.784 175.595 174.900 -0.149 0.000 1.233 104 G CA 0.709 45.840 45.100 0.053 0.000 0.993 104 G HN 0.311 nan 8.290 nan 0.000 0.553 105 M N 1.615 120.923 119.600 -0.486 0.000 2.630 105 M HA 0.014 4.493 4.480 -0.002 0.000 0.254 105 M C 2.013 178.110 176.300 -0.338 0.000 1.092 105 M CA 0.732 55.553 55.300 -0.798 0.000 1.087 105 M CB -0.388 30.857 32.600 -2.258 0.000 1.453 105 M HN 0.465 nan 8.290 nan 0.000 0.509 106 N N 1.045 119.738 118.700 -0.011 0.000 2.519 106 N HA -0.080 4.659 4.740 -0.002 0.000 0.186 106 N C 1.598 177.157 175.510 0.082 0.000 1.062 106 N CA 1.031 54.218 53.050 0.229 0.000 0.910 106 N CB -0.036 38.574 38.487 0.206 0.000 0.958 106 N HN 0.361 nan 8.380 nan 0.000 0.445 107 A N 0.363 123.117 122.820 -0.111 0.000 2.019 107 A HA -0.112 4.207 4.320 -0.002 0.000 0.219 107 A C 0.700 178.090 177.584 -0.324 0.000 1.164 107 A CA 0.563 52.417 52.037 -0.304 0.000 0.644 107 A CB -0.215 18.385 19.000 -0.666 0.000 0.805 107 A HN 0.292 nan 8.150 nan 0.000 0.449 108 W N 0.219 121.511 121.300 -0.015 0.000 2.311 108 W HA 0.384 5.042 4.660 -0.003 0.000 0.317 108 W C 0.582 177.174 176.519 0.121 0.000 1.065 108 W CA -0.815 56.553 57.345 0.038 0.000 1.364 108 W CB 0.968 30.421 29.460 -0.013 0.000 1.233 108 W HN -0.022 nan 8.180 nan 0.000 0.409 109 V N 3.720 123.777 119.914 0.238 0.000 2.490 109 V HA -0.308 3.811 4.120 -0.002 0.000 0.250 109 V C 2.270 178.450 176.094 0.145 0.000 1.061 109 V CA 2.484 64.883 62.300 0.165 0.000 1.064 109 V CB -0.841 31.041 31.823 0.099 0.000 0.670 109 V HN 0.677 nan 8.190 nan 0.000 0.461 110 A N -0.817 122.108 122.820 0.174 0.000 1.902 110 A HA -0.283 4.036 4.320 -0.002 0.000 0.217 110 A C 1.950 179.565 177.584 0.051 0.000 1.181 110 A CA 1.916 54.009 52.037 0.093 0.000 0.623 110 A CB -0.883 18.205 19.000 0.147 0.000 0.818 110 A HN 0.742 nan 8.150 nan 0.000 0.443 111 W N 0.731 122.023 121.300 -0.014 0.000 2.355 111 W HA -0.209 4.451 4.660 0.001 0.000 0.309 111 W C 2.308 178.778 176.519 -0.083 0.000 1.206 111 W CA 2.130 59.425 57.345 -0.085 0.000 1.284 111 W CB -0.106 29.295 29.460 -0.099 0.000 1.145 111 W HN 0.238 nan 8.180 nan 0.000 0.502 112 R N 1.064 121.607 120.500 0.071 0.000 2.091 112 R HA -0.182 4.156 4.340 -0.002 0.000 0.238 112 R C 1.584 177.713 176.300 -0.286 0.000 1.136 112 R CA 2.384 58.380 56.100 -0.173 0.000 0.959 112 R CB -1.487 28.866 30.300 0.087 0.000 0.856 112 R HN 0.491 nan 8.270 nan 0.000 0.437 113 N N -0.655 117.924 118.700 -0.201 0.000 2.290 113 N HA -0.025 4.714 4.740 -0.002 0.000 0.179 113 N C 1.264 176.581 175.510 -0.321 0.000 1.016 113 N CA 0.524 53.444 53.050 -0.216 0.000 0.871 113 N CB 0.186 38.588 38.487 -0.142 0.000 0.987 113 N HN 0.061 nan 8.380 nan 0.000 0.431 114 R N -0.740 119.485 120.500 -0.458 0.000 2.394 114 R HA 0.293 4.632 4.340 -0.002 0.000 0.220 114 R C 0.964 176.968 176.300 -0.493 0.000 0.887 114 R CA 0.241 55.960 56.100 -0.635 0.000 1.034 114 R CB -0.026 29.441 30.300 -1.387 0.000 1.179 114 R HN 0.271 nan 8.270 nan 0.000 0.561 115 c N 0.404 118.692 118.600 -0.520 0.000 2.426 115 c HA 0.251 4.820 4.570 -0.002 0.000 0.436 115 c C 1.182 174.918 174.090 -0.589 0.000 1.380 115 c CA -0.507 55.551 56.329 -0.451 0.000 2.446 115 c CB 0.325 42.541 42.510 -0.490 0.000 2.794 115 c HN 0.253 nan 8.230 nan 0.000 0.559 116 K N 1.158 120.903 120.400 -1.090 0.000 2.511 116 K HA 0.297 4.615 4.320 -0.002 0.000 0.280 116 K C 1.191 177.542 176.600 -0.414 0.000 1.008 116 K CA 1.351 57.043 56.287 -0.991 0.000 1.050 116 K CB -0.119 31.637 32.500 -1.241 0.000 0.889 116 K HN 0.678 nan 8.250 nan 0.000 0.484 117 G N 2.295 110.965 108.800 -0.217 0.000 2.234 117 G HA2 -0.328 3.630 3.960 -0.002 0.000 0.260 117 G HA3 -0.328 3.630 3.960 -0.002 0.000 0.260 117 G C 0.275 175.126 174.900 -0.082 0.000 0.987 117 G CA 0.693 45.725 45.100 -0.114 0.000 0.625 117 G HN 0.892 nan 8.290 nan 0.000 0.532 118 T N -1.601 112.903 114.554 -0.082 0.000 2.824 118 T HA 0.494 4.843 4.350 -0.002 0.000 0.277 118 T C 0.066 174.763 174.700 -0.005 0.000 0.975 118 T CA 0.362 62.444 62.100 -0.030 0.000 0.966 118 T CB 1.696 70.569 68.868 0.009 0.000 1.054 118 T HN 0.130 nan 8.240 nan 0.000 0.533 119 D N 1.120 121.515 120.400 -0.010 0.000 2.498 119 D HA 0.093 4.732 4.640 -0.002 0.000 0.229 119 D C 1.493 177.838 176.300 0.076 0.000 1.188 119 D CA -0.454 53.513 54.000 -0.054 0.000 1.028 119 D CB -0.334 40.420 40.800 -0.077 0.000 1.087 119 D HN 0.517 nan 8.370 nan 0.000 0.510 120 V N 1.137 121.154 119.914 0.170 0.000 3.305 120 V HA -0.118 4.000 4.120 -0.002 0.000 0.269 120 V C 1.626 178.015 176.094 0.491 0.000 1.157 120 V CA 1.023 63.581 62.300 0.430 0.000 1.157 120 V CB -1.172 30.882 31.823 0.385 0.000 0.772 120 V HN 0.538 nan 8.190 nan 0.000 0.498 121 H N 1.346 120.536 119.070 0.201 0.000 2.457 121 H HA -0.034 4.522 4.556 -0.001 0.000 0.297 121 H C 2.466 177.865 175.328 0.119 0.000 1.092 121 H CA 0.965 57.105 56.048 0.154 0.000 1.309 121 H CB -0.001 29.820 29.762 0.098 0.000 1.382 121 H HN 0.601 nan 8.280 nan 0.000 0.535 122 A N 1.052 123.971 122.820 0.167 0.000 1.986 122 A HA -0.199 4.119 4.320 -0.002 0.000 0.220 122 A C 1.580 179.102 177.584 -0.103 0.000 1.171 122 A CA 1.374 53.385 52.037 -0.042 0.000 0.640 122 A CB -0.968 17.908 19.000 -0.206 0.000 0.811 122 A HN 0.522 nan 8.150 nan 0.000 0.451 123 W N 0.015 121.395 121.300 0.132 0.000 2.525 123 W HA 0.056 4.714 4.660 -0.003 0.000 0.259 123 W C 1.658 178.239 176.519 0.104 0.000 1.253 123 W CA 0.975 58.398 57.345 0.130 0.000 1.262 123 W CB -0.203 29.354 29.460 0.162 0.000 1.122 123 W HN 0.532 nan 8.180 nan 0.000 0.607 124 I N -2.376 118.344 120.570 0.250 0.000 4.081 124 I HA 0.343 4.512 4.170 -0.002 0.000 0.333 124 I C 0.999 177.169 176.117 0.088 0.000 1.413 124 I CA -0.628 60.766 61.300 0.156 0.000 1.110 124 I CB -0.305 37.779 38.000 0.140 0.000 1.082 124 I HN -0.325 nan 8.210 nan 0.000 0.402 125 R N 2.164 122.705 120.500 0.068 0.000 2.570 125 R HA 0.320 4.658 4.340 -0.002 0.000 0.277 125 R C 1.265 177.577 176.300 0.019 0.000 1.039 125 R CA 1.479 57.599 56.100 0.033 0.000 1.065 125 R CB 0.360 30.667 30.300 0.011 0.000 0.964 125 R HN 0.566 nan 8.270 nan 0.000 0.428 126 G N 2.557 111.366 108.800 0.015 0.000 2.179 126 G HA2 -0.291 3.667 3.960 -0.002 0.000 0.260 126 G HA3 -0.291 3.667 3.960 -0.002 0.000 0.260 126 G C -0.078 174.830 174.900 0.013 0.000 0.977 126 G CA 0.131 45.237 45.100 0.010 0.000 0.641 126 G HN 0.665 nan 8.290 nan 0.000 0.533 127 c N 1.890 120.502 118.600 0.020 0.000 2.401 127 c HA 0.766 5.334 4.570 -0.002 0.000 0.365 127 c C 0.622 174.719 174.090 0.012 0.000 1.250 127 c CA -1.219 55.121 56.329 0.018 0.000 2.131 127 c CB 1.066 43.592 42.510 0.026 0.000 2.445 127 c HN 0.412 nan 8.230 nan 0.000 0.550 128 R N 2.963 123.466 120.500 0.006 0.000 2.207 128 R HA 0.630 4.968 4.340 -0.002 0.000 0.334 128 R C -0.584 175.717 176.300 0.002 0.000 1.013 128 R CA -0.004 56.098 56.100 0.004 0.000 0.858 128 R CB 0.289 30.590 30.300 0.001 0.000 1.094 128 R HN 0.697 nan 8.270 nan 0.000 0.457 129 L N 0.000 121.224 121.223 0.002 0.000 2.949 129 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 129 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 129 L CB 0.000 42.061 42.059 0.003 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502