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 1eqv_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLHKEPATLI KAIDGDTVKL MYKGQPMTFR LLLVDTPETK HPKKGVEKYG DATA SEQUENCE PEASAFTKKM VENAKKIEVE FDKGQRTDKY GRGLAYIYAD GKMVNEALVR DATA SEQUENCE QGLAKVAAAA APNNTHEQHL RKSEAQAKKE KLNIWS 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.663 176.600 0.105 0.000 0.988 6 K CA 0.000 56.320 56.287 0.055 0.000 0.838 6 K CB 0.000 32.524 32.500 0.040 0.000 1.064 7 L N 2.223 123.528 121.223 0.137 0.000 2.436 7 L HA 0.366 4.687 4.340 -0.031 0.000 0.265 7 L C 0.245 177.279 176.870 0.273 0.000 1.168 7 L CA -0.246 54.732 54.840 0.230 0.000 0.815 7 L CB 0.110 42.291 42.059 0.204 0.000 1.109 7 L HN 0.740 nan 8.230 nan 0.000 0.462 8 H N -0.808 118.331 119.070 0.114 0.000 2.806 8 H HA 0.507 5.045 4.556 -0.030 0.000 0.367 8 H C -1.380 173.997 175.328 0.082 0.000 1.136 8 H CA -1.215 54.880 56.048 0.078 0.000 1.178 8 H CB 1.401 31.212 29.762 0.080 0.000 1.718 8 H HN 0.358 nan 8.280 nan 0.000 0.540 9 K N 2.253 122.616 120.400 -0.061 0.000 2.185 9 K HA 0.261 4.562 4.320 -0.031 0.000 0.271 9 K C -0.567 175.959 176.600 -0.122 0.000 1.013 9 K CA -0.509 55.695 56.287 -0.138 0.000 0.943 9 K CB 1.169 33.549 32.500 -0.201 0.000 0.998 9 K HN 0.652 nan 8.250 nan 0.000 0.468 10 E N 2.445 122.586 120.200 -0.099 0.000 2.317 10 E HA 0.292 4.624 4.350 -0.031 0.000 0.270 10 E C -2.573 174.046 176.600 0.032 0.000 0.885 10 E CA -2.273 54.130 56.400 0.005 0.000 0.760 10 E CB 2.094 31.864 29.700 0.117 0.000 1.227 10 E HN 0.353 nan 8.360 nan 0.000 0.434 11 P HA 0.238 nan 4.420 nan 0.000 0.275 11 P C -1.224 176.121 177.300 0.075 0.000 1.228 11 P CA -0.081 63.041 63.100 0.037 0.000 0.786 11 P CB 1.168 32.882 31.700 0.024 0.000 0.927 12 A N 1.778 124.621 122.820 0.038 0.000 2.593 12 A HA 0.762 5.063 4.320 -0.031 0.000 0.290 12 A C -1.005 176.592 177.584 0.021 0.000 1.126 12 A CA -0.451 51.621 52.037 0.057 0.000 0.695 12 A CB 1.147 20.137 19.000 -0.016 0.000 1.290 12 A HN 0.416 nan 8.150 nan 0.000 0.414 13 T N 1.153 115.727 114.554 0.035 0.000 2.848 13 T HA 0.484 4.816 4.350 -0.031 0.000 0.285 13 T C -0.554 174.160 174.700 0.023 0.000 0.995 13 T CA -0.356 61.757 62.100 0.022 0.000 0.970 13 T CB 1.172 70.057 68.868 0.029 0.000 0.976 13 T HN 0.779 nan 8.240 nan 0.000 0.441 14 L N 4.190 125.417 121.223 0.007 0.000 2.499 14 L HA 0.303 4.624 4.340 -0.031 0.000 0.273 14 L C 0.450 177.334 176.870 0.024 0.000 1.195 14 L CA 0.649 55.495 54.840 0.009 0.000 0.882 14 L CB -0.205 41.852 42.059 -0.003 0.000 1.133 14 L HN 0.762 nan 8.230 nan 0.000 0.483 15 I N 2.863 123.456 120.570 0.037 0.000 3.132 15 I HA 0.196 4.347 4.170 -0.031 0.000 0.255 15 I C 0.358 176.493 176.117 0.030 0.000 1.118 15 I CA -0.027 61.297 61.300 0.039 0.000 1.463 15 I CB 0.170 38.204 38.000 0.057 0.000 1.356 15 I HN 0.601 nan 8.210 nan 0.000 0.463 16 K N 0.849 121.269 120.400 0.034 0.000 2.572 16 K HA 0.550 4.852 4.320 -0.031 0.000 0.263 16 K C -1.685 174.931 176.600 0.026 0.000 0.932 16 K CA -0.594 55.708 56.287 0.025 0.000 0.838 16 K CB 1.946 34.461 32.500 0.025 0.000 1.366 16 K HN 0.043 nan 8.250 nan 0.000 0.425 17 A N 4.700 127.530 122.820 0.017 0.000 2.362 17 A HA 0.391 4.693 4.320 -0.031 0.000 0.276 17 A C 0.640 178.236 177.584 0.020 0.000 1.153 17 A CA -0.539 51.509 52.037 0.018 0.000 0.813 17 A CB 0.067 19.072 19.000 0.009 0.000 1.081 17 A HN 0.656 nan 8.150 nan 0.000 0.507 18 I N 0.424 121.009 120.570 0.025 0.000 3.172 18 I HA 0.175 4.327 4.170 -0.031 0.000 0.278 18 I C 0.481 176.609 176.117 0.018 0.000 1.174 18 I CA 1.078 62.390 61.300 0.020 0.000 1.445 18 I CB -0.575 37.437 38.000 0.020 0.000 1.175 18 I HN 0.610 nan 8.210 nan 0.000 0.447 19 D N -1.219 119.194 120.400 0.022 0.000 2.768 19 D HA 0.377 4.999 4.640 -0.031 0.000 0.327 19 D C 0.870 177.188 176.300 0.031 0.000 1.302 19 D CA 0.157 54.171 54.000 0.022 0.000 0.897 19 D CB 1.305 42.114 40.800 0.016 0.000 1.420 19 D HN -0.023 nan 8.370 nan 0.000 0.494 20 G N -0.318 108.502 108.800 0.032 0.000 2.448 20 G HA2 -0.158 3.783 3.960 -0.031 0.000 0.219 20 G HA3 -0.158 3.783 3.960 -0.031 0.000 0.219 20 G C 0.707 175.630 174.900 0.038 0.000 1.127 20 G CA 1.397 46.524 45.100 0.044 0.000 0.766 20 G HN 0.543 nan 8.290 nan 0.000 0.552 21 D N -1.250 119.165 120.400 0.025 0.000 2.431 21 D HA 0.150 4.772 4.640 -0.031 0.000 0.213 21 D C 0.264 176.581 176.300 0.029 0.000 1.130 21 D CA -0.043 53.971 54.000 0.023 0.000 0.834 21 D CB 0.147 40.954 40.800 0.012 0.000 0.985 21 D HN 0.021 nan 8.370 nan 0.000 0.504 22 T N 0.101 114.675 114.554 0.033 0.000 2.952 22 T HA 0.570 4.901 4.350 -0.031 0.000 0.305 22 T C -0.802 173.929 174.700 0.052 0.000 1.064 22 T CA -0.728 61.399 62.100 0.045 0.000 1.008 22 T CB 2.310 71.194 68.868 0.027 0.000 1.078 22 T HN 0.125 nan 8.240 nan 0.000 0.459 23 V N 0.234 120.196 119.914 0.081 0.000 2.971 23 V HA 0.762 4.864 4.120 -0.031 0.000 0.309 23 V C -0.924 175.247 176.094 0.128 0.000 1.130 23 V CA -1.195 61.150 62.300 0.075 0.000 0.964 23 V CB 2.142 33.990 31.823 0.040 0.000 1.029 23 V HN 0.782 nan 8.190 nan 0.000 0.427 24 K N 2.978 123.441 120.400 0.104 0.000 2.213 24 K HA 0.830 5.132 4.320 -0.031 0.000 0.270 24 K C -1.287 175.397 176.600 0.140 0.000 1.002 24 K CA -0.572 55.796 56.287 0.135 0.000 0.868 24 K CB 1.264 33.816 32.500 0.087 0.000 1.093 24 K HN 0.813 nan 8.250 nan 0.000 0.454 25 L N 2.862 124.218 121.223 0.222 0.000 2.327 25 L HA 0.541 4.862 4.340 -0.031 0.000 0.258 25 L C -0.763 176.239 176.870 0.221 0.000 1.024 25 L CA -1.409 53.533 54.840 0.170 0.000 0.825 25 L CB 1.793 43.897 42.059 0.074 0.000 1.386 25 L HN 0.549 nan 8.230 nan 0.000 0.417 26 M N 2.127 121.825 119.600 0.163 0.000 2.080 26 M HA 0.341 4.802 4.480 -0.031 0.000 0.350 26 M C -1.553 174.882 176.300 0.226 0.000 1.173 26 M CA -0.181 55.218 55.300 0.164 0.000 1.052 26 M CB 0.386 33.041 32.600 0.091 0.000 1.577 26 M HN 0.359 nan 8.290 nan 0.000 0.455 27 Y N 4.820 125.215 120.300 0.158 0.000 2.326 27 Y HA 0.408 4.940 4.550 -0.030 0.000 0.329 27 Y C -0.240 175.751 175.900 0.152 0.000 0.973 27 Y CA -0.855 57.352 58.100 0.178 0.000 1.162 27 Y CB 0.951 39.627 38.460 0.361 0.000 1.147 27 Y HN 0.822 nan 8.280 nan 0.000 0.456 28 K N 4.986 125.110 120.400 -0.459 0.000 3.148 28 K HA -0.219 4.083 4.320 -0.031 0.000 0.267 28 K C 0.878 177.396 176.600 -0.137 0.000 0.996 28 K CA 1.002 57.071 56.287 -0.363 0.000 0.737 28 K CB -1.536 30.637 32.500 -0.545 0.000 1.308 28 K HN 1.399 nan 8.250 nan 0.000 0.470 29 G N 0.092 108.856 108.800 -0.060 0.000 2.184 29 G HA2 -0.372 3.569 3.960 -0.031 0.000 0.264 29 G HA3 -0.372 3.569 3.960 -0.031 0.000 0.264 29 G C -0.199 174.714 174.900 0.021 0.000 0.975 29 G CA 0.956 46.049 45.100 -0.012 0.000 0.642 29 G HN 0.629 nan 8.290 nan 0.000 0.536 30 Q N -0.103 119.726 119.800 0.049 0.000 2.337 30 Q HA 0.677 4.999 4.340 -0.031 0.000 0.270 30 Q C -3.055 173.026 176.000 0.136 0.000 1.043 30 Q CA -2.625 53.228 55.803 0.083 0.000 0.794 30 Q CB 3.124 31.912 28.738 0.083 0.000 1.281 30 Q HN 0.223 nan 8.270 nan 0.000 0.446 31 P HA 0.104 nan 4.420 nan 0.000 0.271 31 P C -0.964 176.415 177.300 0.131 0.000 1.216 31 P CA 0.172 63.346 63.100 0.124 0.000 0.771 31 P CB 0.779 32.528 31.700 0.082 0.000 0.864 32 M N 1.091 120.793 119.600 0.170 0.000 2.520 32 M HA 0.258 4.719 4.480 -0.031 0.000 0.283 32 M C -0.463 175.895 176.300 0.097 0.000 1.237 32 M CA -0.423 54.932 55.300 0.091 0.000 0.885 32 M CB 2.881 35.508 32.600 0.044 0.000 1.727 32 M HN 0.094 nan 8.290 nan 0.000 0.468 33 T N 1.971 116.512 114.554 -0.022 0.000 2.767 33 T HA 0.593 4.925 4.350 -0.031 0.000 0.288 33 T C -1.142 173.488 174.700 -0.118 0.000 0.963 33 T CA -0.041 62.067 62.100 0.014 0.000 1.019 33 T CB 0.219 69.087 68.868 -0.000 0.000 0.923 33 T HN 0.238 nan 8.240 nan 0.000 0.468 34 F N 2.435 122.384 119.950 -0.002 0.000 2.458 34 F HA 0.576 5.084 4.527 -0.032 0.000 0.336 34 F C 0.442 176.224 175.800 -0.029 0.000 1.114 34 F CA -1.129 56.853 58.000 -0.029 0.000 0.987 34 F CB 1.517 40.473 39.000 -0.074 0.000 1.130 34 F HN 0.260 nan 8.300 nan 0.000 0.458 35 R N 4.201 124.764 120.500 0.104 0.000 2.255 35 R HA 0.454 4.775 4.340 -0.031 0.000 0.326 35 R C -1.302 175.029 176.300 0.052 0.000 0.986 35 R CA -0.432 55.704 56.100 0.060 0.000 0.847 35 R CB 0.359 30.677 30.300 0.031 0.000 1.111 35 R HN 0.719 nan 8.270 nan 0.000 0.452 36 L N 6.080 127.322 121.223 0.032 0.000 2.562 36 L HA 0.088 4.409 4.340 -0.031 0.000 0.271 36 L C 0.449 177.300 176.870 -0.032 0.000 1.167 36 L CA 0.012 54.850 54.840 -0.002 0.000 0.917 36 L CB 0.066 42.131 42.059 0.009 0.000 1.187 36 L HN 0.543 nan 8.230 nan 0.000 0.482 37 L N 5.419 126.568 121.223 -0.123 0.000 2.514 37 L HA -0.055 4.267 4.340 -0.031 0.000 0.280 37 L C 1.163 178.013 176.870 -0.033 0.000 1.223 37 L CA 0.155 54.889 54.840 -0.177 0.000 0.864 37 L CB 0.377 42.092 42.059 -0.573 0.000 1.118 37 L HN 0.673 nan 8.230 nan 0.000 0.494 38 L N 1.956 123.187 121.223 0.013 0.000 4.625 38 L HA -0.210 4.112 4.340 -0.031 0.000 0.428 38 L C -0.275 176.639 176.870 0.072 0.000 1.129 38 L CA 0.360 55.248 54.840 0.079 0.000 0.978 38 L CB -1.881 40.284 42.059 0.177 0.000 2.043 38 L HN 0.546 nan 8.230 nan 0.000 0.847 39 V N -4.610 115.331 119.914 0.045 0.000 2.876 39 V HA 0.783 4.885 4.120 -0.031 0.000 0.312 39 V C -0.477 175.625 176.094 0.014 0.000 1.085 39 V CA -0.774 61.546 62.300 0.033 0.000 0.945 39 V CB 2.730 34.570 31.823 0.029 0.000 1.017 39 V HN 0.060 nan 8.190 nan 0.000 0.428 40 D N 3.077 123.477 120.400 0.001 0.000 2.425 40 D HA 0.571 5.193 4.640 -0.031 0.000 0.240 40 D C -0.016 176.257 176.300 -0.045 0.000 1.080 40 D CA 0.105 54.093 54.000 -0.020 0.000 0.836 40 D CB 2.181 42.967 40.800 -0.022 0.000 1.125 40 D HN 1.024 nan 8.370 nan 0.000 0.525 41 T N -0.748 113.779 114.554 -0.046 0.000 2.945 41 T HA 0.662 4.993 4.350 -0.031 0.000 0.286 41 T C -2.704 171.953 174.700 -0.071 0.000 1.025 41 T CA -2.304 59.761 62.100 -0.057 0.000 1.039 41 T CB 1.816 70.666 68.868 -0.030 0.000 1.068 41 T HN -0.097 nan 8.240 nan 0.000 0.497 42 P HA 0.286 nan 4.420 nan 0.000 0.271 42 P C -0.292 176.976 177.300 -0.055 0.000 1.220 42 P CA -0.214 62.843 63.100 -0.071 0.000 0.768 42 P CB 0.370 32.056 31.700 -0.024 0.000 0.848 43 E N 0.749 120.900 120.200 -0.082 0.000 2.318 43 E HA 0.207 4.539 4.350 -0.031 0.000 0.265 43 E C 0.766 177.373 176.600 0.011 0.000 1.069 43 E CA -0.131 56.256 56.400 -0.022 0.000 0.893 43 E CB 0.862 30.569 29.700 0.011 0.000 1.076 43 E HN 0.476 nan 8.360 nan 0.000 0.414 44 T N -1.404 113.166 114.554 0.026 0.000 2.987 44 T HA 0.125 4.456 4.350 -0.031 0.000 0.248 44 T C 0.792 175.511 174.700 0.032 0.000 0.997 44 T CA -0.183 61.930 62.100 0.022 0.000 1.013 44 T CB 0.203 69.079 68.868 0.013 0.000 1.077 44 T HN 0.198 nan 8.240 nan 0.000 0.483 45 K N 1.530 121.953 120.400 0.038 0.000 3.109 45 K HA 0.286 4.588 4.320 -0.031 0.000 0.214 45 K C -0.702 175.927 176.600 0.050 0.000 1.196 45 K CA -0.466 55.836 56.287 0.025 0.000 1.115 45 K CB 0.171 32.674 32.500 0.004 0.000 1.103 45 K HN 0.368 nan 8.250 nan 0.000 0.467 46 H N 0.874 119.924 119.070 -0.033 0.000 2.690 46 H HA 0.134 4.672 4.556 -0.030 0.000 0.314 46 H C -1.879 173.428 175.328 -0.034 0.000 1.069 46 H CA -2.089 53.938 56.048 -0.035 0.000 1.436 46 H CB 1.193 30.938 29.762 -0.028 0.000 1.462 46 H HN -0.007 nan 8.280 nan 0.000 0.511 47 P HA -0.202 nan 4.420 nan 0.000 0.213 47 P C 0.468 177.548 177.300 -0.367 0.000 1.176 47 P CA 2.166 65.032 63.100 -0.391 0.000 0.919 47 P CB 0.299 31.787 31.700 -0.352 0.000 0.791 48 K N -1.271 118.804 120.400 -0.542 0.000 2.393 48 K HA 0.104 4.405 4.320 -0.031 0.000 0.193 48 K C 1.626 178.185 176.600 -0.070 0.000 1.026 48 K CA 0.602 56.755 56.287 -0.224 0.000 1.064 48 K CB 0.238 32.662 32.500 -0.127 0.000 0.833 48 K HN 0.136 nan 8.250 nan 0.000 0.521 49 K N -0.725 119.688 120.400 0.023 0.000 2.474 49 K HA 0.153 4.455 4.320 -0.031 0.000 0.202 49 K C 0.903 177.565 176.600 0.104 0.000 1.248 49 K CA 0.471 56.859 56.287 0.167 0.000 0.946 49 K CB 1.378 34.071 32.500 0.322 0.000 1.102 49 K HN 0.206 nan 8.250 nan 0.000 0.541 50 G N 1.396 110.258 108.800 0.105 0.000 2.652 50 G HA2 -0.285 3.657 3.960 -0.031 0.000 0.278 50 G HA3 -0.285 3.657 3.960 -0.031 0.000 0.278 50 G C -0.404 174.537 174.900 0.069 0.000 1.263 50 G CA -0.096 45.040 45.100 0.061 0.000 0.966 50 G HN 0.008 nan 8.290 nan 0.000 0.544 51 V N 2.464 122.396 119.914 0.029 0.000 2.350 51 V HA 0.563 4.664 4.120 -0.031 0.000 0.276 51 V C 0.274 176.360 176.094 -0.014 0.000 1.028 51 V CA -0.202 62.101 62.300 0.005 0.000 0.860 51 V CB 1.102 32.919 31.823 -0.010 0.000 0.990 51 V HN 0.626 nan 8.190 nan 0.000 0.453 52 E N 2.694 122.877 120.200 -0.028 0.000 2.250 52 E HA 0.320 4.651 4.350 -0.031 0.000 0.269 52 E C 0.767 177.320 176.600 -0.079 0.000 1.018 52 E CA -0.702 55.666 56.400 -0.053 0.000 0.873 52 E CB 1.650 31.308 29.700 -0.069 0.000 1.134 52 E HN 0.563 nan 8.360 nan 0.000 0.403 53 K N 0.835 121.166 120.400 -0.115 0.000 2.071 53 K HA -0.251 4.051 4.320 -0.031 0.000 0.217 53 K C 0.763 177.152 176.600 -0.353 0.000 1.054 53 K CA 1.830 57.970 56.287 -0.245 0.000 0.937 53 K CB -0.127 32.193 32.500 -0.299 0.000 0.719 53 K HN 0.511 nan 8.250 nan 0.000 0.454 54 Y N -0.409 119.835 120.300 -0.092 0.000 2.532 54 Y HA 0.234 4.777 4.550 -0.011 0.000 0.283 54 Y C 1.684 177.538 175.900 -0.075 0.000 1.181 54 Y CA 0.084 58.128 58.100 -0.092 0.000 1.256 54 Y CB 0.430 38.810 38.460 -0.133 0.000 1.112 54 Y HN 0.229 nan 8.280 nan 0.000 0.521 55 G N 1.243 110.058 108.800 0.026 0.000 2.421 55 G HA2 -0.191 3.751 3.960 -0.031 0.000 0.216 55 G HA3 -0.191 3.751 3.960 -0.031 0.000 0.216 55 G C -0.629 174.285 174.900 0.024 0.000 1.171 55 G CA 0.669 45.777 45.100 0.014 0.000 0.775 55 G HN 0.274 nan 8.290 nan 0.000 0.543 56 P HA 0.032 nan 4.420 nan 0.000 0.219 56 P C 1.445 178.775 177.300 0.050 0.000 1.150 56 P CA 1.071 64.184 63.100 0.021 0.000 0.814 56 P CB 0.161 31.862 31.700 0.001 0.000 0.787 57 E N -0.234 120.008 120.200 0.069 0.000 2.047 57 E HA -0.107 4.225 4.350 -0.031 0.000 0.191 57 E C 2.145 178.815 176.600 0.116 0.000 0.987 57 E CA 1.510 57.973 56.400 0.106 0.000 0.799 57 E CB -1.209 28.586 29.700 0.158 0.000 0.752 57 E HN 0.092 nan 8.360 nan 0.000 0.449 58 A N 0.231 123.101 122.820 0.083 0.000 1.902 58 A HA -0.195 4.106 4.320 -0.031 0.000 0.217 58 A C 2.321 179.976 177.584 0.118 0.000 1.181 58 A CA 1.865 53.945 52.037 0.071 0.000 0.623 58 A CB -0.835 18.174 19.000 0.014 0.000 0.818 58 A HN 0.250 nan 8.150 nan 0.000 0.443 59 S N -0.410 115.339 115.700 0.081 0.000 2.356 59 S HA -0.054 4.397 4.470 -0.031 0.000 0.223 59 S C 2.191 176.839 174.600 0.080 0.000 1.032 59 S CA 1.604 59.845 58.200 0.068 0.000 1.005 59 S CB -0.469 62.756 63.200 0.042 0.000 0.867 59 S HN 0.810 nan 8.310 nan 0.000 0.449 60 A N 0.284 123.158 122.820 0.090 0.000 1.933 60 A HA 0.017 4.319 4.320 -0.031 0.000 0.218 60 A C 1.951 179.590 177.584 0.091 0.000 1.175 60 A CA 1.456 53.539 52.037 0.077 0.000 0.628 60 A CB -0.998 18.048 19.000 0.076 0.000 0.814 60 A HN 0.642 nan 8.150 nan 0.000 0.444 61 F N 1.199 121.150 119.950 0.002 0.000 2.075 61 F HA -0.169 4.340 4.527 -0.029 0.000 0.297 61 F C 2.610 178.405 175.800 -0.007 0.000 1.113 61 F CA 2.405 60.403 58.000 -0.003 0.000 1.218 61 F CB -0.649 38.347 39.000 -0.006 0.000 0.984 61 F HN 0.208 nan 8.300 nan 0.000 0.472 62 T N 0.321 114.971 114.554 0.161 0.000 2.720 62 T HA -0.266 4.065 4.350 -0.031 0.000 0.268 62 T C 1.977 176.656 174.700 -0.035 0.000 1.037 62 T CA 1.804 63.938 62.100 0.056 0.000 1.144 62 T CB -0.357 68.565 68.868 0.089 0.000 0.864 62 T HN 0.218 nan 8.240 nan 0.000 0.444 63 K N 1.099 121.490 120.400 -0.016 0.000 2.009 63 K HA -0.153 4.149 4.320 -0.031 0.000 0.210 63 K C 2.400 178.959 176.600 -0.068 0.000 1.049 63 K CA 1.539 57.808 56.287 -0.029 0.000 0.929 63 K CB -0.124 32.371 32.500 -0.008 0.000 0.714 63 K HN 0.177 nan 8.250 nan 0.000 0.440 64 K N 0.388 120.726 120.400 -0.104 0.000 2.057 64 K HA -0.169 4.133 4.320 -0.031 0.000 0.207 64 K C 2.230 178.726 176.600 -0.173 0.000 1.049 64 K CA 1.612 57.819 56.287 -0.134 0.000 0.931 64 K CB -0.099 32.305 32.500 -0.160 0.000 0.714 64 K HN 0.225 nan 8.250 nan 0.000 0.440 65 M N 0.814 120.260 119.600 -0.256 0.000 2.086 65 M HA -0.163 4.298 4.480 -0.031 0.000 0.261 65 M C 2.028 178.251 176.300 -0.128 0.000 1.067 65 M CA 1.788 56.944 55.300 -0.239 0.000 1.116 65 M CB 0.077 32.486 32.600 -0.318 0.000 1.348 65 M HN 0.161 nan 8.290 nan 0.000 0.407 66 V N -2.973 116.883 119.914 -0.096 0.000 2.591 66 V HA -0.096 4.006 4.120 -0.031 0.000 0.249 66 V C 1.592 177.656 176.094 -0.050 0.000 1.053 66 V CA 1.520 63.783 62.300 -0.061 0.000 1.068 66 V CB -1.072 30.723 31.823 -0.047 0.000 0.689 66 V HN 0.468 nan 8.190 nan 0.000 0.462 67 E N 1.349 121.517 120.200 -0.053 0.000 2.150 67 E HA -0.136 4.196 4.350 -0.031 0.000 0.193 67 E C 1.625 178.201 176.600 -0.040 0.000 0.985 67 E CA 1.617 57.993 56.400 -0.040 0.000 0.814 67 E CB -0.234 29.444 29.700 -0.037 0.000 0.752 67 E HN 0.795 nan 8.360 nan 0.000 0.466 68 N N 0.144 118.813 118.700 -0.053 0.000 2.336 68 N HA 0.118 4.840 4.740 -0.031 0.000 0.189 68 N C -0.178 175.310 175.510 -0.038 0.000 1.113 68 N CA -0.413 52.610 53.050 -0.045 0.000 0.858 68 N CB 0.665 39.119 38.487 -0.055 0.000 0.970 68 N HN -0.016 nan 8.380 nan 0.000 0.471 69 A N 1.061 123.859 122.820 -0.038 0.000 2.407 69 A HA 0.158 4.459 4.320 -0.031 0.000 0.248 69 A C 0.985 178.558 177.584 -0.019 0.000 1.082 69 A CA -0.184 51.836 52.037 -0.028 0.000 0.785 69 A CB 0.656 19.640 19.000 -0.026 0.000 1.020 69 A HN 0.156 nan 8.150 nan 0.000 0.489 70 K N 0.695 121.087 120.400 -0.014 0.000 2.128 70 K HA 0.037 4.338 4.320 -0.031 0.000 0.202 70 K C -0.109 176.486 176.600 -0.008 0.000 1.050 70 K CA 0.956 57.236 56.287 -0.010 0.000 0.966 70 K CB 0.022 32.517 32.500 -0.008 0.000 0.759 70 K HN 0.614 nan 8.250 nan 0.000 0.454 71 K N 1.201 121.597 120.400 -0.007 0.000 2.397 71 K HA 0.440 4.741 4.320 -0.031 0.000 0.253 71 K C -0.836 175.762 176.600 -0.002 0.000 0.932 71 K CA -0.353 55.931 56.287 -0.005 0.000 0.795 71 K CB 2.484 34.980 32.500 -0.006 0.000 1.159 71 K HN -0.065 nan 8.250 nan 0.000 0.424 72 I N 2.546 123.111 120.570 -0.008 0.000 2.404 72 I HA 0.261 4.413 4.170 -0.031 0.000 0.293 72 I C -0.411 175.696 176.117 -0.018 0.000 0.992 72 I CA -0.585 60.706 61.300 -0.014 0.000 1.149 72 I CB 1.871 39.849 38.000 -0.038 0.000 1.315 72 I HN 0.547 nan 8.210 nan 0.000 0.446 73 E N 4.926 125.126 120.200 0.001 0.000 2.317 73 E HA 0.542 4.874 4.350 -0.031 0.000 0.270 73 E C -1.278 175.300 176.600 -0.036 0.000 0.885 73 E CA -0.835 55.557 56.400 -0.014 0.000 0.760 73 E CB 3.252 32.944 29.700 -0.013 0.000 1.227 73 E HN 0.386 nan 8.360 nan 0.000 0.434 74 V N -0.786 119.036 119.914 -0.155 0.000 2.581 74 V HA 0.594 4.695 4.120 -0.031 0.000 0.303 74 V C -0.545 175.406 176.094 -0.238 0.000 1.041 74 V CA -0.609 61.495 62.300 -0.327 0.000 0.907 74 V CB 1.691 33.051 31.823 -0.771 0.000 0.994 74 V HN 0.811 nan 8.190 nan 0.000 0.442 75 E N 3.935 124.065 120.200 -0.117 0.000 2.235 75 E HA 0.464 4.796 4.350 -0.031 0.000 0.252 75 E C -1.389 175.230 176.600 0.032 0.000 0.886 75 E CA -0.666 55.761 56.400 0.044 0.000 0.767 75 E CB 1.148 31.084 29.700 0.394 0.000 1.205 75 E HN 0.712 nan 8.360 nan 0.000 0.421 76 F N 2.214 122.225 119.950 0.100 0.000 2.450 76 F HA 0.125 4.634 4.527 -0.030 0.000 0.339 76 F C 1.404 177.296 175.800 0.153 0.000 1.146 76 F CA 0.020 58.072 58.000 0.086 0.000 1.267 76 F CB 0.621 39.663 39.000 0.070 0.000 1.178 76 F HN 0.505 nan 8.300 nan 0.000 0.585 77 D N 0.658 121.242 120.400 0.306 0.000 2.496 77 D HA 0.175 4.796 4.640 -0.031 0.000 0.283 77 D C 0.783 177.198 176.300 0.191 0.000 1.214 77 D CA -0.153 53.997 54.000 0.250 0.000 1.089 77 D CB 0.838 41.739 40.800 0.168 0.000 1.141 77 D HN 0.400 nan 8.370 nan 0.000 0.580 78 K N -0.684 119.792 120.400 0.127 0.000 2.361 78 K HA 0.198 4.499 4.320 -0.031 0.000 0.196 78 K C 1.116 177.752 176.600 0.060 0.000 1.039 78 K CA 0.124 56.465 56.287 0.089 0.000 1.001 78 K CB 0.347 32.885 32.500 0.065 0.000 0.795 78 K HN 0.287 nan 8.250 nan 0.000 0.495 79 G N 1.293 110.125 108.800 0.054 0.000 2.714 79 G HA2 0.018 3.959 3.960 -0.031 0.000 0.197 79 G HA3 0.018 3.959 3.960 -0.031 0.000 0.197 79 G C -0.698 174.209 174.900 0.013 0.000 1.449 79 G CA -0.512 44.605 45.100 0.029 0.000 1.065 79 G HN 0.222 nan 8.290 nan 0.000 0.575 80 Q N -0.547 119.253 119.800 0.000 0.000 2.432 80 Q HA 0.225 4.547 4.340 -0.031 0.000 0.264 80 Q C 0.332 176.322 176.000 -0.018 0.000 1.035 80 Q CA 0.105 55.894 55.803 -0.022 0.000 0.908 80 Q CB 1.045 29.770 28.738 -0.023 0.000 1.280 80 Q HN 0.509 nan 8.270 nan 0.000 0.455 81 R N 0.317 120.770 120.500 -0.078 0.000 2.334 81 R HA 0.109 4.430 4.340 -0.031 0.000 0.212 81 R C 0.053 176.348 176.300 -0.007 0.000 0.897 81 R CA 0.793 56.839 56.100 -0.091 0.000 1.056 81 R CB 0.732 30.709 30.300 -0.538 0.000 1.046 81 R HN 0.874 nan 8.270 nan 0.000 0.513 82 T N -1.084 113.446 114.554 -0.039 0.000 2.909 82 T HA 0.285 4.616 4.350 -0.031 0.000 0.299 82 T C -0.729 173.956 174.700 -0.026 0.000 1.073 82 T CA -1.208 60.868 62.100 -0.041 0.000 0.999 82 T CB 2.384 71.213 68.868 -0.064 0.000 1.098 82 T HN -0.015 nan 8.240 nan 0.000 0.477 83 D N 0.788 121.182 120.400 -0.010 0.000 2.478 83 D HA 0.214 4.835 4.640 -0.031 0.000 0.269 83 D C 1.316 177.591 176.300 -0.041 0.000 1.232 83 D CA -0.998 53.002 54.000 0.000 0.000 1.059 83 D CB 0.723 41.560 40.800 0.061 0.000 1.104 83 D HN 0.769 nan 8.370 nan 0.000 0.566 84 K N -1.007 119.324 120.400 -0.116 0.000 2.442 84 K HA -0.145 4.156 4.320 -0.031 0.000 0.198 84 K C 0.793 177.191 176.600 -0.337 0.000 1.042 84 K CA 0.953 57.089 56.287 -0.250 0.000 0.958 84 K CB -0.493 31.796 32.500 -0.351 0.000 0.766 84 K HN 0.431 nan 8.250 nan 0.000 0.474 85 Y N 0.631 120.917 120.300 -0.023 0.000 2.468 85 Y HA 0.220 4.752 4.550 -0.030 0.000 0.268 85 Y C 1.403 177.283 175.900 -0.034 0.000 1.177 85 Y CA 0.188 58.274 58.100 -0.024 0.000 1.265 85 Y CB 0.872 39.321 38.460 -0.019 0.000 1.103 85 Y HN 0.366 nan 8.280 nan 0.000 0.522 86 G N 0.866 109.693 108.800 0.046 0.000 2.162 86 G HA2 -0.306 3.635 3.960 -0.031 0.000 0.260 86 G HA3 -0.306 3.635 3.960 -0.031 0.000 0.260 86 G C 0.303 175.185 174.900 -0.030 0.000 0.976 86 G CA -0.315 44.786 45.100 0.003 0.000 0.655 86 G HN 0.334 nan 8.290 nan 0.000 0.533 87 R N 0.536 121.031 120.500 -0.010 0.000 2.390 87 R HA 0.478 4.800 4.340 -0.031 0.000 0.291 87 R C 1.122 177.317 176.300 -0.176 0.000 1.070 87 R CA 0.127 56.171 56.100 -0.093 0.000 1.014 87 R CB 0.751 31.038 30.300 -0.021 0.000 1.007 87 R HN 0.277 nan 8.270 nan 0.000 0.466 88 G N 2.606 111.135 108.800 -0.452 0.000 2.441 88 G HA2 0.239 4.181 3.960 -0.031 0.000 0.243 88 G HA3 0.239 4.181 3.960 -0.031 0.000 0.243 88 G C -0.296 174.544 174.900 -0.099 0.000 1.281 88 G CA -0.562 44.259 45.100 -0.465 0.000 0.854 88 G HN 0.380 nan 8.290 nan 0.000 0.560 89 L N 2.008 123.297 121.223 0.111 0.000 2.277 89 L HA 0.646 4.968 4.340 -0.031 0.000 0.284 89 L C 0.428 177.343 176.870 0.075 0.000 1.028 89 L CA -0.339 54.549 54.840 0.079 0.000 0.835 89 L CB 1.072 43.161 42.059 0.050 0.000 1.215 89 L HN 0.708 nan 8.230 nan 0.000 0.425 90 A N 2.582 125.375 122.820 -0.045 0.000 2.602 90 A HA 0.750 5.052 4.320 -0.031 0.000 0.290 90 A C -1.938 175.465 177.584 -0.301 0.000 1.114 90 A CA -0.510 51.385 52.037 -0.237 0.000 0.683 90 A CB 1.089 19.863 19.000 -0.378 0.000 1.281 90 A HN 0.398 nan 8.150 nan 0.000 0.416 91 Y N 0.724 120.995 120.300 -0.048 0.000 2.326 91 Y HA 0.535 5.066 4.550 -0.032 0.000 0.337 91 Y C 0.227 176.001 175.900 -0.209 0.000 1.023 91 Y CA -0.678 57.364 58.100 -0.095 0.000 1.143 91 Y CB 1.022 39.501 38.460 0.030 0.000 1.183 91 Y HN 0.323 nan 8.280 nan 0.000 0.485 92 I N 4.553 125.024 120.570 -0.164 0.000 2.377 92 I HA 0.252 4.404 4.170 -0.031 0.000 0.293 92 I C -0.714 175.236 176.117 -0.279 0.000 0.987 92 I CA -1.552 59.638 61.300 -0.184 0.000 1.185 92 I CB 0.727 38.626 38.000 -0.169 0.000 1.341 92 I HN 0.541 nan 8.210 nan 0.000 0.455 93 Y N 3.517 123.779 120.300 -0.063 0.000 2.377 93 Y HA 0.657 5.189 4.550 -0.029 0.000 0.339 93 Y C 0.351 176.219 175.900 -0.054 0.000 1.011 93 Y CA -0.939 57.135 58.100 -0.043 0.000 1.093 93 Y CB 2.053 40.487 38.460 -0.044 0.000 1.201 93 Y HN 0.626 nan 8.280 nan 0.000 0.455 94 A N 2.402 125.273 122.820 0.086 0.000 2.293 94 A HA 0.507 4.808 4.320 -0.031 0.000 0.312 94 A C -0.605 177.004 177.584 0.042 0.000 1.309 94 A CA -0.702 51.353 52.037 0.030 0.000 0.839 94 A CB 0.038 19.026 19.000 -0.019 0.000 1.155 94 A HN 0.905 nan 8.150 nan 0.000 0.501 95 D N 2.034 122.454 120.400 0.034 0.000 2.689 95 D HA -0.208 4.414 4.640 -0.031 0.000 0.237 95 D C 1.235 177.560 176.300 0.041 0.000 1.148 95 D CA 2.567 56.581 54.000 0.022 0.000 0.656 95 D CB -1.213 39.591 40.800 0.006 0.000 1.050 95 D HN 1.889 nan 8.370 nan 0.000 0.426 96 G N -1.004 107.839 108.800 0.072 0.000 2.212 96 G HA2 -0.395 3.546 3.960 -0.031 0.000 0.266 96 G HA3 -0.395 3.546 3.960 -0.031 0.000 0.266 96 G C 0.310 175.331 174.900 0.202 0.000 0.978 96 G CA 0.879 46.030 45.100 0.085 0.000 0.632 96 G HN 0.464 nan 8.290 nan 0.000 0.537 97 K N 0.370 120.871 120.400 0.169 0.000 2.183 97 K HA 0.648 4.950 4.320 -0.031 0.000 0.274 97 K C 0.451 177.099 176.600 0.081 0.000 1.009 97 K CA -0.460 55.905 56.287 0.130 0.000 0.888 97 K CB 1.458 33.995 32.500 0.061 0.000 1.078 97 K HN 0.239 nan 8.250 nan 0.000 0.459 98 M N 4.526 124.106 119.600 -0.034 0.000 2.184 98 M HA 0.003 4.465 4.480 -0.031 0.000 0.351 98 M C 0.463 176.664 176.300 -0.164 0.000 1.395 98 M CA -0.053 55.014 55.300 -0.387 0.000 1.117 98 M CB 0.739 33.055 32.600 -0.473 0.000 1.708 98 M HN 0.518 nan 8.290 nan 0.000 0.468 99 V N 4.826 124.648 119.914 -0.154 0.000 2.358 99 V HA -0.286 3.816 4.120 -0.031 0.000 0.246 99 V C 1.628 177.727 176.094 0.009 0.000 1.047 99 V CA 2.084 64.369 62.300 -0.025 0.000 1.035 99 V CB -1.027 30.779 31.823 -0.029 0.000 0.658 99 V HN 0.829 nan 8.190 nan 0.000 0.452 100 N N 0.405 119.085 118.700 -0.033 0.000 2.069 100 N HA -0.204 4.518 4.740 -0.031 0.000 0.191 100 N C 1.907 177.423 175.510 0.009 0.000 1.031 100 N CA 1.550 54.611 53.050 0.019 0.000 0.852 100 N CB -0.388 38.154 38.487 0.092 0.000 1.018 100 N HN 0.483 nan 8.380 nan 0.000 0.423 101 E N 0.813 121.000 120.200 -0.022 0.000 2.072 101 E HA -0.031 4.300 4.350 -0.031 0.000 0.191 101 E C 1.776 178.359 176.600 -0.028 0.000 0.985 101 E CA 0.893 57.262 56.400 -0.052 0.000 0.801 101 E CB -0.145 29.514 29.700 -0.067 0.000 0.750 101 E HN 0.319 nan 8.360 nan 0.000 0.452 102 A N 1.291 124.132 122.820 0.034 0.000 1.940 102 A HA -0.156 4.145 4.320 -0.031 0.000 0.219 102 A C 2.432 180.017 177.584 0.002 0.000 1.176 102 A CA 1.255 53.359 52.037 0.111 0.000 0.631 102 A CB -0.676 18.494 19.000 0.285 0.000 0.814 102 A HN 0.295 nan 8.150 nan 0.000 0.446 103 L N -0.797 120.421 121.223 -0.009 0.000 2.027 103 L HA -0.150 4.172 4.340 -0.031 0.000 0.206 103 L C 2.565 179.328 176.870 -0.179 0.000 1.074 103 L CA 1.108 55.839 54.840 -0.180 0.000 0.745 103 L CB -0.518 41.512 42.059 -0.049 0.000 0.898 103 L HN 0.250 nan 8.230 nan 0.000 0.433 104 V N -0.183 119.682 119.914 -0.082 0.000 2.295 104 V HA -0.287 3.814 4.120 -0.031 0.000 0.246 104 V C 2.645 178.714 176.094 -0.043 0.000 1.049 104 V CA 1.881 64.157 62.300 -0.040 0.000 1.024 104 V CB -0.617 31.195 31.823 -0.020 0.000 0.648 104 V HN 0.414 nan 8.190 nan 0.000 0.447 105 R N 0.471 120.928 120.500 -0.073 0.000 2.127 105 R HA -0.148 4.173 4.340 -0.031 0.000 0.238 105 R C 2.059 178.312 176.300 -0.079 0.000 1.134 105 R CA 1.507 57.568 56.100 -0.065 0.000 0.975 105 R CB -0.399 29.868 30.300 -0.055 0.000 0.865 105 R HN 0.487 nan 8.270 nan 0.000 0.447 106 Q N -0.799 118.898 119.800 -0.172 0.000 2.403 106 Q HA 0.185 4.506 4.340 -0.031 0.000 0.203 106 Q C 0.609 176.484 176.000 -0.208 0.000 0.932 106 Q CA 0.811 56.474 55.803 -0.234 0.000 0.945 106 Q CB 0.643 29.077 28.738 -0.506 0.000 1.045 106 Q HN 0.582 nan 8.270 nan 0.000 0.511 107 G N 1.386 110.109 108.800 -0.129 0.000 2.198 107 G HA2 -0.248 3.694 3.960 -0.031 0.000 0.257 107 G HA3 -0.248 3.694 3.960 -0.031 0.000 0.257 107 G C 0.452 175.130 174.900 -0.370 0.000 1.042 107 G CA 0.305 45.316 45.100 -0.148 0.000 0.791 107 G HN 0.399 nan 8.290 nan 0.000 0.502 108 L N -0.709 120.321 121.223 -0.322 0.000 2.728 108 L HA 0.645 4.967 4.340 -0.031 0.000 0.238 108 L C 1.055 177.797 176.870 -0.214 0.000 1.143 108 L CA 0.607 55.260 54.840 -0.311 0.000 0.937 108 L CB 0.228 42.083 42.059 -0.340 0.000 1.225 108 L HN 0.664 nan 8.230 nan 0.000 0.507 109 A N -0.169 122.540 122.820 -0.186 0.000 2.605 109 A HA 0.600 4.902 4.320 -0.031 0.000 0.294 109 A C -1.195 176.355 177.584 -0.056 0.000 1.062 109 A CA -0.671 51.298 52.037 -0.113 0.000 0.682 109 A CB 1.563 20.526 19.000 -0.062 0.000 1.278 109 A HN -0.018 nan 8.150 nan 0.000 0.410 110 K N 0.425 120.807 120.400 -0.030 0.000 2.166 110 K HA 0.642 4.943 4.320 -0.031 0.000 0.245 110 K C -0.727 175.914 176.600 0.069 0.000 0.967 110 K CA -0.771 55.560 56.287 0.073 0.000 0.863 110 K CB 2.076 34.608 32.500 0.053 0.000 1.107 110 K HN 0.438 nan 8.250 nan 0.000 0.436 111 V N 2.515 122.488 119.914 0.097 0.000 2.488 111 V HA 0.136 4.238 4.120 -0.031 0.000 0.277 111 V C 0.387 176.520 176.094 0.066 0.000 1.046 111 V CA -0.391 61.954 62.300 0.074 0.000 0.986 111 V CB 0.799 32.664 31.823 0.070 0.000 0.989 111 V HN 0.875 nan 8.190 nan 0.000 0.475 112 A N 4.650 127.503 122.820 0.056 0.000 2.313 112 A HA 0.706 5.008 4.320 -0.031 0.000 0.261 112 A C 0.766 178.380 177.584 0.050 0.000 1.090 112 A CA 0.040 52.105 52.037 0.047 0.000 0.807 112 A CB 0.314 19.337 19.000 0.039 0.000 1.055 112 A HN 1.357 nan 8.150 nan 0.000 0.492 113 A N 0.784 123.630 122.820 0.043 0.000 2.505 113 A HA 0.500 4.801 4.320 -0.031 0.000 0.271 113 A C 0.777 178.387 177.584 0.043 0.000 1.112 113 A CA 0.387 52.448 52.037 0.041 0.000 0.781 113 A CB -0.949 18.072 19.000 0.035 0.000 1.059 113 A HN 1.946 nan 8.150 nan 0.000 0.508 114 A N 2.582 125.431 122.820 0.048 0.000 2.388 114 A HA 0.616 4.917 4.320 -0.031 0.000 0.257 114 A C 0.573 178.183 177.584 0.042 0.000 1.095 114 A CA 0.250 52.318 52.037 0.052 0.000 0.791 114 A CB 0.358 19.398 19.000 0.067 0.000 1.029 114 A HN 2.098 nan 8.150 nan 0.000 0.489 115 A N 1.904 124.747 122.820 0.039 0.000 2.285 115 A HA 0.667 4.969 4.320 -0.031 0.000 0.310 115 A C 0.454 178.058 177.584 0.033 0.000 1.266 115 A CA 0.083 52.139 52.037 0.031 0.000 0.832 115 A CB 0.124 19.140 19.000 0.025 0.000 1.163 115 A HN 2.061 nan 8.150 nan 0.000 0.499 116 A N 3.529 126.368 122.820 0.032 0.000 2.483 116 A HA 0.531 4.832 4.320 -0.031 0.000 0.238 116 A C -1.224 176.375 177.584 0.026 0.000 1.070 116 A CA -0.751 51.305 52.037 0.032 0.000 0.770 116 A CB -0.285 18.732 19.000 0.028 0.000 1.008 116 A HN 0.615 nan 8.150 nan 0.000 0.497 117 P HA 0.018 nan 4.420 nan 0.000 0.241 117 P C -0.136 177.192 177.300 0.048 0.000 1.191 117 P CA 0.444 63.565 63.100 0.035 0.000 0.771 117 P CB 0.079 31.798 31.700 0.032 0.000 0.929 118 N N 1.531 120.259 118.700 0.047 0.000 3.178 118 N HA 0.043 4.765 4.740 -0.031 0.000 0.300 118 N C 0.135 175.694 175.510 0.082 0.000 1.242 118 N CA 0.187 53.271 53.050 0.058 0.000 1.192 118 N CB -1.254 37.249 38.487 0.027 0.000 1.463 118 N HN 0.495 nan 8.380 nan 0.000 0.539 119 N N -2.739 116.021 118.700 0.099 0.000 2.286 119 N HA 0.043 4.765 4.740 -0.031 0.000 0.245 119 N C 0.223 175.793 175.510 0.100 0.000 1.363 119 N CA -0.302 52.819 53.050 0.117 0.000 0.822 119 N CB 0.192 38.727 38.487 0.080 0.000 1.345 119 N HN -0.220 nan 8.380 nan 0.000 0.494 120 T N 0.067 114.656 114.554 0.059 0.000 2.665 120 T HA -0.162 4.170 4.350 -0.031 0.000 0.268 120 T C 0.774 175.394 174.700 -0.133 0.000 1.035 120 T CA 1.281 63.321 62.100 -0.100 0.000 1.151 120 T CB -0.325 68.386 68.868 -0.261 0.000 0.862 120 T HN 0.454 nan 8.240 nan 0.000 0.438 121 H N 0.549 119.641 119.070 0.037 0.000 2.519 121 H HA 0.301 4.839 4.556 -0.031 0.000 0.289 121 H C 1.864 177.247 175.328 0.092 0.000 1.040 121 H CA -0.121 55.908 56.048 -0.032 0.000 1.165 121 H CB -0.140 29.431 29.762 -0.318 0.000 1.462 121 H HN 0.575 nan 8.280 nan 0.000 0.555 122 E N 0.910 121.226 120.200 0.192 0.000 2.058 122 E HA -0.188 4.143 4.350 -0.031 0.000 0.194 122 E C 1.370 178.041 176.600 0.119 0.000 0.997 122 E CA 0.964 57.456 56.400 0.152 0.000 0.801 122 E CB 0.446 30.214 29.700 0.114 0.000 0.746 122 E HN 0.241 nan 8.360 nan 0.000 0.450 123 Q N -0.339 119.530 119.800 0.114 0.000 2.119 123 Q HA -0.186 4.136 4.340 -0.031 0.000 0.201 123 Q C 2.054 178.120 176.000 0.111 0.000 0.972 123 Q CA 1.680 57.538 55.803 0.091 0.000 0.847 123 Q CB -0.635 28.150 28.738 0.078 0.000 0.903 123 Q HN 0.503 nan 8.270 nan 0.000 0.433 124 H N 0.835 119.929 119.070 0.040 0.000 2.321 124 H HA -0.036 4.502 4.556 -0.029 0.000 0.300 124 H C 1.946 177.278 175.328 0.007 0.000 1.087 124 H CA 1.582 57.637 56.048 0.012 0.000 1.319 124 H CB -0.255 29.501 29.762 -0.010 0.000 1.379 124 H HN 0.115 nan 8.280 nan 0.000 0.501 125 L N -0.350 120.845 121.223 -0.046 0.000 2.093 125 L HA -0.116 4.205 4.340 -0.031 0.000 0.208 125 L C 2.700 179.527 176.870 -0.072 0.000 1.085 125 L CA 0.944 55.719 54.840 -0.108 0.000 0.755 125 L CB -0.361 41.713 42.059 0.025 0.000 0.904 125 L HN 0.220 nan 8.230 nan 0.000 0.435 126 R N 0.749 121.238 120.500 -0.019 0.000 2.120 126 R HA -0.120 4.201 4.340 -0.031 0.000 0.234 126 R C 2.156 178.423 176.300 -0.056 0.000 1.123 126 R CA 1.108 57.196 56.100 -0.021 0.000 0.975 126 R CB -0.354 29.948 30.300 0.002 0.000 0.866 126 R HN 0.452 nan 8.270 nan 0.000 0.446 127 K N 0.029 120.391 120.400 -0.064 0.000 2.057 127 K HA -0.017 4.285 4.320 -0.031 0.000 0.206 127 K C 2.202 178.740 176.600 -0.104 0.000 1.050 127 K CA 1.444 57.688 56.287 -0.072 0.000 0.935 127 K CB -0.013 32.464 32.500 -0.039 0.000 0.715 127 K HN 0.016 nan 8.250 nan 0.000 0.439 128 S N 1.151 116.762 115.700 -0.149 0.000 2.383 128 S HA -0.158 4.294 4.470 -0.031 0.000 0.227 128 S C 1.906 176.451 174.600 -0.091 0.000 1.026 128 S CA 1.030 59.148 58.200 -0.135 0.000 0.981 128 S CB -0.083 63.006 63.200 -0.185 0.000 0.818 128 S HN 0.351 nan 8.310 nan 0.000 0.472 129 E N 1.360 121.515 120.200 -0.074 0.000 2.051 129 E HA -0.159 4.172 4.350 -0.031 0.000 0.192 129 E C 2.175 178.657 176.600 -0.197 0.000 0.991 129 E CA 1.032 57.406 56.400 -0.044 0.000 0.799 129 E CB -0.241 29.464 29.700 0.008 0.000 0.748 129 E HN 0.470 nan 8.360 nan 0.000 0.449 130 A N 0.744 123.450 122.820 -0.191 0.000 1.908 130 A HA -0.269 4.032 4.320 -0.031 0.000 0.218 130 A C 2.109 179.562 177.584 -0.219 0.000 1.181 130 A CA 1.894 53.790 52.037 -0.235 0.000 0.627 130 A CB -0.636 18.271 19.000 -0.156 0.000 0.818 130 A HN 0.309 nan 8.150 nan 0.000 0.445 131 Q N -0.244 119.467 119.800 -0.149 0.000 2.079 131 Q HA 0.020 4.341 4.340 -0.031 0.000 0.200 131 Q C 2.041 177.970 176.000 -0.117 0.000 0.974 131 Q CA 2.049 57.783 55.803 -0.115 0.000 0.840 131 Q CB -0.601 28.091 28.738 -0.077 0.000 0.898 131 Q HN 0.545 nan 8.270 nan 0.000 0.430 132 A N 0.446 123.202 122.820 -0.107 0.000 1.933 132 A HA -0.212 4.090 4.320 -0.031 0.000 0.218 132 A C 2.012 179.522 177.584 -0.124 0.000 1.175 132 A CA 1.692 53.712 52.037 -0.028 0.000 0.628 132 A CB -0.451 18.615 19.000 0.110 0.000 0.814 132 A HN 0.365 nan 8.150 nan 0.000 0.444 133 K N -0.473 119.611 120.400 -0.527 0.000 2.025 133 K HA -0.140 4.162 4.320 -0.031 0.000 0.207 133 K C 2.249 178.665 176.600 -0.307 0.000 1.049 133 K CA 1.526 57.331 56.287 -0.804 0.000 0.933 133 K CB -0.169 31.693 32.500 -1.063 0.000 0.714 133 K HN 0.468 nan 8.250 nan 0.000 0.438 134 K N 1.426 121.685 120.400 -0.235 0.000 2.152 134 K HA -0.189 4.112 4.320 -0.031 0.000 0.206 134 K C 1.230 177.785 176.600 -0.075 0.000 1.048 134 K CA 1.572 57.779 56.287 -0.133 0.000 0.933 134 K CB 0.109 32.541 32.500 -0.114 0.000 0.721 134 K HN 0.200 nan 8.250 nan 0.000 0.447 135 E N 0.284 120.447 120.200 -0.060 0.000 2.478 135 E HA -0.009 4.323 4.350 -0.031 0.000 0.194 135 E C -0.361 176.245 176.600 0.010 0.000 1.045 135 E CA -0.035 56.352 56.400 -0.021 0.000 0.868 135 E CB 0.381 30.071 29.700 -0.016 0.000 0.885 135 E HN 0.121 nan 8.360 nan 0.000 0.505 136 K N 0.552 120.971 120.400 0.032 0.000 3.096 136 K HA -0.193 4.109 4.320 -0.031 0.000 0.266 136 K C -0.601 176.056 176.600 0.096 0.000 1.043 136 K CA 0.594 56.938 56.287 0.095 0.000 0.758 136 K CB -2.026 30.508 32.500 0.057 0.000 1.260 136 K HN 0.271 nan 8.250 nan 0.000 0.481 137 L N 0.957 122.251 121.223 0.118 0.000 2.326 137 L HA 0.150 4.471 4.340 -0.031 0.000 0.278 137 L C 1.758 178.556 176.870 -0.120 0.000 1.092 137 L CA -0.313 54.536 54.840 0.015 0.000 0.810 137 L CB 0.555 42.613 42.059 -0.002 0.000 1.153 137 L HN 0.292 nan 8.230 nan 0.000 0.439 138 N N 2.072 120.617 118.700 -0.258 0.000 1.537 138 N HA -0.379 4.342 4.740 -0.031 0.000 0.143 138 N C 1.293 176.256 175.510 -0.913 0.000 0.407 138 N CA 2.572 55.197 53.050 -0.708 0.000 1.184 138 N CB -0.685 37.288 38.487 -0.856 0.000 1.383 138 N HN 0.606 nan 8.380 nan 0.000 0.425 139 I N 0.039 119.963 120.570 -1.077 0.000 2.315 139 I HA -0.233 3.918 4.170 -0.031 0.000 0.251 139 I C 1.632 177.342 176.117 -0.678 0.000 1.125 139 I CA 1.726 62.481 61.300 -0.908 0.000 1.392 139 I CB -0.367 36.989 38.000 -1.073 0.000 1.065 139 I HN 0.411 nan 8.210 nan 0.000 0.424 140 W N 0.873 122.070 121.300 -0.173 0.000 3.388 140 W HA 0.141 4.786 4.660 -0.025 0.000 0.324 140 W C 1.636 178.117 176.519 -0.064 0.000 1.250 140 W CA -0.444 56.844 57.345 -0.095 0.000 1.809 140 W CB -0.361 29.043 29.460 -0.092 0.000 1.083 140 W HN 0.008 nan 8.180 nan 0.000 0.685 141 S N 0.000 115.741 115.700 0.068 0.000 2.498 141 S HA 0.000 4.452 4.470 -0.031 0.000 0.327 141 S CA 0.000 58.244 58.200 0.074 0.000 1.107 141 S CB 0.000 63.234 63.200 0.056 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517