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 1q82_1_N DATA FIRST_RESID 1 DATA SEQUENCE ARSAYSYIRE AWKRPKEGQI AELMWHRMQE WRNEPAVVRI ERPTRLDRAR DATA SEQUENCE SLGYKAKQGI IVVRVAIRKG SSRRTRFNKG RRSKRMMVNR ITRKKNIQRI DATA SEQUENCE AEERANRKFP NLRVLNSYSV GEDGRHKWHE VILIDPDHPA IKSDDQLSWI DATA SEQUENCE SRTRHRLRTF RGLTSAGRRC RGLRGQGKGS EKVRPSLRVN GAKA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.618 177.584 0.056 0.000 1.274 1 A CA 0.000 52.062 52.037 0.043 0.000 0.836 1 A CB 0.000 19.027 19.000 0.045 0.000 0.831 2 R N 0.801 121.343 120.500 0.071 0.000 2.640 2 R HA 0.339 4.679 4.340 0.000 0.000 0.270 2 R C 0.871 177.254 176.300 0.137 0.000 1.024 2 R CA 0.808 56.955 56.100 0.079 0.000 1.085 2 R CB 0.401 30.734 30.300 0.054 0.000 0.963 2 R HN 0.920 nan 8.270 nan 0.000 0.426 3 S N 1.415 117.191 115.700 0.126 0.000 2.632 3 S HA 0.250 4.720 4.470 0.000 0.000 0.267 3 S C 1.187 175.900 174.600 0.189 0.000 1.276 3 S CA -0.316 57.962 58.200 0.131 0.000 0.998 3 S CB 1.784 65.103 63.200 0.199 0.000 0.953 3 S HN 0.671 nan 8.310 nan 0.000 0.547 4 A N 0.922 123.740 122.820 -0.003 0.000 1.969 4 A HA 0.054 4.374 4.320 0.000 0.000 0.218 4 A C 1.749 179.384 177.584 0.085 0.000 1.169 4 A CA 1.048 53.075 52.037 -0.016 0.000 0.635 4 A CB -1.271 17.564 19.000 -0.275 0.000 0.810 4 A HN 0.923 nan 8.150 nan 0.000 0.445 5 Y N 1.218 121.607 120.300 0.149 0.000 2.145 5 Y HA -0.269 4.281 4.550 0.000 0.000 0.286 5 Y C 3.126 179.084 175.900 0.097 0.000 1.145 5 Y CA 1.513 59.672 58.100 0.097 0.000 1.148 5 Y CB -0.435 38.055 38.460 0.050 0.000 0.981 5 Y HN 0.496 nan 8.280 nan 0.000 0.507 6 S N -0.316 115.514 115.700 0.216 0.000 2.407 6 S HA -0.317 4.153 4.470 0.000 0.000 0.235 6 S C 1.603 176.164 174.600 -0.066 0.000 1.036 6 S CA 1.703 59.917 58.200 0.024 0.000 1.013 6 S CB -1.174 61.962 63.200 -0.107 0.000 0.820 6 S HN 0.508 nan 8.310 nan 0.000 0.476 7 Y N 1.721 122.059 120.300 0.063 0.000 2.163 7 Y HA 0.138 4.688 4.550 0.000 0.000 0.288 7 Y C 2.429 178.381 175.900 0.086 0.000 1.136 7 Y CA 0.983 59.115 58.100 0.052 0.000 1.147 7 Y CB -0.513 37.962 38.460 0.024 0.000 0.987 7 Y HN 0.233 nan 8.280 nan 0.000 0.509 8 I N -0.233 120.495 120.570 0.262 0.000 2.264 8 I HA -0.335 3.835 4.170 0.000 0.000 0.248 8 I C 2.615 178.896 176.117 0.273 0.000 1.111 8 I CA 1.534 62.988 61.300 0.257 0.000 1.382 8 I CB -0.403 37.724 38.000 0.211 0.000 1.060 8 I HN 0.139 nan 8.210 nan 0.000 0.418 9 R N 0.960 121.562 120.500 0.170 0.000 2.066 9 R HA -0.210 4.130 4.340 0.000 0.000 0.232 9 R C 2.293 178.670 176.300 0.127 0.000 1.131 9 R CA 1.577 57.755 56.100 0.130 0.000 0.955 9 R CB -0.075 30.259 30.300 0.057 0.000 0.851 9 R HN 0.147 nan 8.270 nan 0.000 0.432 10 E N 0.460 120.697 120.200 0.062 0.000 2.085 10 E HA -0.154 4.196 4.350 0.000 0.000 0.194 10 E C 1.674 178.301 176.600 0.045 0.000 0.994 10 E CA 1.785 58.196 56.400 0.018 0.000 0.801 10 E CB -0.257 29.407 29.700 -0.060 0.000 0.743 10 E HN 0.444 nan 8.360 nan 0.000 0.453 11 A N -0.360 122.505 122.820 0.075 0.000 1.883 11 A HA -0.174 4.146 4.320 0.000 0.000 0.217 11 A C 1.966 179.491 177.584 -0.098 0.000 1.186 11 A CA 1.540 53.574 52.037 -0.006 0.000 0.624 11 A CB -1.280 17.727 19.000 0.010 0.000 0.822 11 A HN 0.500 nan 8.150 nan 0.000 0.444 12 W N 0.349 121.655 121.300 0.009 0.000 2.848 12 W HA 0.063 4.723 4.660 -0.000 0.000 0.241 12 W C 1.957 178.483 176.519 0.011 0.000 1.289 12 W CA 1.001 58.353 57.345 0.012 0.000 1.396 12 W CB 0.079 29.541 29.460 0.004 0.000 1.138 12 W HN 0.317 nan 8.180 nan 0.000 0.677 13 K N 0.061 120.533 120.400 0.120 0.000 2.217 13 K HA 0.004 4.324 4.320 0.000 0.000 0.202 13 K C 0.582 177.202 176.600 0.034 0.000 1.051 13 K CA 0.831 57.168 56.287 0.083 0.000 0.952 13 K CB 0.015 32.544 32.500 0.048 0.000 0.736 13 K HN 0.031 nan 8.250 nan 0.000 0.453 14 R N 0.822 121.306 120.500 -0.027 0.000 2.644 14 R HA 0.134 4.474 4.340 0.000 0.000 0.271 14 R C -2.319 173.898 176.300 -0.139 0.000 1.687 14 R CA -1.069 54.998 56.100 -0.055 0.000 1.655 14 R CB 0.961 31.233 30.300 -0.047 0.000 1.285 14 R HN -0.008 nan 8.270 nan 0.000 0.643 15 P HA -0.158 nan 4.420 nan 0.000 0.234 15 P C 0.085 177.241 177.300 -0.239 0.000 1.162 15 P CA 1.053 63.933 63.100 -0.367 0.000 0.759 15 P CB 0.303 31.785 31.700 -0.364 0.000 0.813 16 K N -0.773 119.544 120.400 -0.138 0.000 2.387 16 K HA 0.148 4.468 4.320 0.000 0.000 0.203 16 K C 0.492 177.034 176.600 -0.097 0.000 1.030 16 K CA -0.035 56.197 56.287 -0.093 0.000 1.099 16 K CB 0.688 33.162 32.500 -0.043 0.000 0.863 16 K HN 0.203 nan 8.250 nan 0.000 0.529 17 E N 0.213 120.342 120.200 -0.117 0.000 2.249 17 E HA 0.333 4.683 4.350 0.000 0.000 0.263 17 E C 0.644 177.173 176.600 -0.118 0.000 0.950 17 E CA -0.396 55.944 56.400 -0.100 0.000 0.827 17 E CB 1.403 31.055 29.700 -0.079 0.000 1.220 17 E HN 0.167 nan 8.360 nan 0.000 0.411 18 G N 1.558 110.299 108.800 -0.098 0.000 2.578 18 G HA2 -0.409 3.551 3.960 0.000 0.000 0.313 18 G HA3 -0.409 3.551 3.960 0.000 0.000 0.313 18 G C 0.886 175.713 174.900 -0.121 0.000 1.324 18 G CA 0.958 46.000 45.100 -0.097 0.000 0.955 18 G HN 0.599 nan 8.290 nan 0.000 0.541 19 Q N -0.815 118.920 119.800 -0.109 0.000 2.077 19 Q HA -0.108 4.232 4.340 0.000 0.000 0.206 19 Q C 2.796 178.698 176.000 -0.162 0.000 0.989 19 Q CA 1.685 57.416 55.803 -0.121 0.000 0.853 19 Q CB -0.101 28.588 28.738 -0.083 0.000 0.907 19 Q HN 0.598 nan 8.270 nan 0.000 0.418 20 I N 0.522 120.979 120.570 -0.187 0.000 2.335 20 I HA -0.306 3.864 4.170 0.000 0.000 0.251 20 I C 2.144 178.099 176.117 -0.271 0.000 1.129 20 I CA 1.058 62.197 61.300 -0.268 0.000 1.402 20 I CB -0.163 37.566 38.000 -0.452 0.000 1.069 20 I HN 0.174 nan 8.210 nan 0.000 0.424 21 A N 0.191 122.875 122.820 -0.226 0.000 1.883 21 A HA -0.317 4.003 4.320 0.000 0.000 0.217 21 A C 2.262 179.754 177.584 -0.154 0.000 1.186 21 A CA 2.168 54.100 52.037 -0.176 0.000 0.624 21 A CB -0.725 18.187 19.000 -0.146 0.000 0.822 21 A HN 0.623 nan 8.150 nan 0.000 0.444 22 E N -0.364 119.714 120.200 -0.204 0.000 2.107 22 E HA -0.086 4.264 4.350 0.000 0.000 0.191 22 E C 1.941 178.294 176.600 -0.411 0.000 0.982 22 E CA 0.636 56.868 56.400 -0.280 0.000 0.809 22 E CB -0.180 29.324 29.700 -0.326 0.000 0.756 22 E HN 0.626 nan 8.360 nan 0.000 0.459 23 L N 0.178 121.203 121.223 -0.331 0.000 1.989 23 L HA -0.243 4.097 4.340 0.000 0.000 0.211 23 L C 2.657 179.390 176.870 -0.228 0.000 1.071 23 L CA 0.964 55.638 54.840 -0.276 0.000 0.749 23 L CB -0.463 41.501 42.059 -0.160 0.000 0.890 23 L HN 0.332 nan 8.230 nan 0.000 0.431 24 M N -1.235 118.236 119.600 -0.214 0.000 2.073 24 M HA -0.290 4.190 4.480 0.000 0.000 0.258 24 M C 2.142 178.327 176.300 -0.192 0.000 1.070 24 M CA 1.884 57.035 55.300 -0.249 0.000 1.103 24 M CB -1.550 30.951 32.600 -0.164 0.000 1.321 24 M HN 0.417 nan 8.290 nan 0.000 0.405 25 W N 0.940 122.109 121.300 -0.219 0.000 2.325 25 W HA -0.239 4.421 4.660 0.000 0.000 0.299 25 W C 2.361 178.842 176.519 -0.063 0.000 1.215 25 W CA 2.243 59.515 57.345 -0.122 0.000 1.244 25 W CB -0.611 28.796 29.460 -0.089 0.000 1.140 25 W HN 0.413 nan 8.180 nan 0.000 0.523 26 H N -1.080 117.961 119.070 -0.048 0.000 2.261 26 H HA -0.081 4.475 4.556 0.000 0.000 0.301 26 H C 2.446 177.530 175.328 -0.406 0.000 1.067 26 H CA 1.409 57.342 56.048 -0.191 0.000 1.297 26 H CB -0.254 29.472 29.762 -0.059 0.000 1.377 26 H HN -0.000 nan 8.280 nan 0.000 0.492 27 R N 0.616 120.899 120.500 -0.362 0.000 2.122 27 R HA -0.196 4.144 4.340 0.000 0.000 0.236 27 R C 2.533 178.190 176.300 -1.072 0.000 1.129 27 R CA 1.980 57.589 56.100 -0.817 0.000 0.925 27 R CB -0.355 29.203 30.300 -1.236 0.000 0.850 27 R HN 0.319 nan 8.270 nan 0.000 0.431 28 M N 0.618 119.590 119.600 -1.047 0.000 2.192 28 M HA -0.312 4.168 4.480 0.000 0.000 0.256 28 M C 2.223 178.286 176.300 -0.394 0.000 1.076 28 M CA 1.733 56.586 55.300 -0.746 0.000 1.075 28 M CB -0.407 31.928 32.600 -0.440 0.000 1.368 28 M HN 0.292 nan 8.290 nan 0.000 0.406 29 Q N -0.175 119.382 119.800 -0.405 0.000 2.119 29 Q HA -0.165 4.175 4.340 0.000 0.000 0.201 29 Q C 1.732 177.630 176.000 -0.169 0.000 0.972 29 Q CA 1.294 56.928 55.803 -0.283 0.000 0.847 29 Q CB -0.023 28.494 28.738 -0.369 0.000 0.903 29 Q HN 0.625 nan 8.270 nan 0.000 0.433 30 E N -0.661 119.422 120.200 -0.195 0.000 2.170 30 E HA -0.116 4.234 4.350 0.000 0.000 0.191 30 E C 1.613 178.268 176.600 0.092 0.000 0.981 30 E CA 0.303 56.670 56.400 -0.055 0.000 0.830 30 E CB 0.081 29.750 29.700 -0.052 0.000 0.775 30 E HN 0.368 nan 8.360 nan 0.000 0.470 31 W N 1.555 122.720 121.300 -0.226 0.000 2.335 31 W HA -0.094 4.566 4.660 0.000 0.000 0.311 31 W C 2.065 178.549 176.519 -0.059 0.000 1.213 31 W CA 0.714 57.901 57.345 -0.263 0.000 1.274 31 W CB -0.863 28.147 29.460 -0.751 0.000 1.148 31 W HN 0.032 nan 8.180 nan 0.000 0.498 32 R N -0.002 120.616 120.500 0.197 0.000 2.211 32 R HA -0.150 4.190 4.340 0.000 0.000 0.240 32 R C 1.270 177.679 176.300 0.182 0.000 1.144 32 R CA 1.290 57.510 56.100 0.199 0.000 0.992 32 R CB -0.404 29.993 30.300 0.162 0.000 0.869 32 R HN 0.162 nan 8.270 nan 0.000 0.462 33 N N 0.380 119.157 118.700 0.128 0.000 2.236 33 N HA 0.027 4.767 4.740 0.000 0.000 0.196 33 N C -0.287 175.284 175.510 0.102 0.000 1.114 33 N CA 0.325 53.434 53.050 0.099 0.000 0.859 33 N CB 0.551 39.072 38.487 0.056 0.000 0.982 33 N HN 0.349 nan 8.380 nan 0.000 0.493 34 E N 1.218 121.496 120.200 0.131 0.000 2.292 34 E HA 0.291 4.641 4.350 0.000 0.000 0.258 34 E C -1.860 174.811 176.600 0.117 0.000 1.115 34 E CA -1.592 54.873 56.400 0.109 0.000 0.929 34 E CB 0.661 30.419 29.700 0.098 0.000 1.161 34 E HN 0.075 nan 8.360 nan 0.000 0.453 35 P HA 0.045 nan 4.420 nan 0.000 0.302 35 P C -0.047 177.311 177.300 0.096 0.000 1.301 35 P CA -0.049 63.099 63.100 0.079 0.000 0.745 35 P CB 0.429 32.158 31.700 0.048 0.000 1.331 36 A N -0.467 122.396 122.820 0.071 0.000 1.872 36 A HA 0.086 4.406 4.320 0.000 0.000 0.214 36 A C 1.020 178.643 177.584 0.066 0.000 1.187 36 A CA 1.336 53.415 52.037 0.070 0.000 0.614 36 A CB -0.766 18.259 19.000 0.042 0.000 0.826 36 A HN 0.320 nan 8.150 nan 0.000 0.442 37 V N 0.555 120.500 119.914 0.052 0.000 2.409 37 V HA 0.450 4.570 4.120 0.000 0.000 0.290 37 V C -1.069 175.068 176.094 0.072 0.000 1.017 37 V CA -0.452 61.890 62.300 0.069 0.000 0.841 37 V CB 1.393 33.260 31.823 0.073 0.000 1.003 37 V HN 0.074 nan 8.190 nan 0.000 0.426 38 V N 5.936 125.886 119.914 0.061 0.000 2.407 38 V HA 0.472 4.592 4.120 0.000 0.000 0.291 38 V C 0.331 176.465 176.094 0.067 0.000 1.018 38 V CA -0.715 61.617 62.300 0.055 0.000 0.842 38 V CB 1.906 33.732 31.823 0.006 0.000 0.996 38 V HN 0.898 nan 8.190 nan 0.000 0.426 39 R N 6.087 126.668 120.500 0.135 0.000 2.543 39 R HA 0.505 4.845 4.340 0.000 0.000 0.277 39 R C -0.541 175.780 176.300 0.035 0.000 1.074 39 R CA -0.150 56.010 56.100 0.099 0.000 1.076 39 R CB 0.603 31.004 30.300 0.168 0.000 0.993 39 R HN 0.786 nan 8.270 nan 0.000 0.459 40 I N 0.473 121.042 120.570 -0.002 0.000 2.545 40 I HA 0.299 4.469 4.170 0.000 0.000 0.292 40 I C 0.389 176.512 176.117 0.010 0.000 1.040 40 I CA -0.900 60.401 61.300 0.003 0.000 1.068 40 I CB 2.367 40.355 38.000 -0.019 0.000 1.251 40 I HN 0.703 nan 8.210 nan 0.000 0.424 41 E N 3.024 123.240 120.200 0.027 0.000 2.085 41 E HA -0.065 4.285 4.350 0.000 0.000 0.194 41 E C 0.140 176.768 176.600 0.046 0.000 0.994 41 E CA 1.277 57.699 56.400 0.037 0.000 0.801 41 E CB 0.332 30.056 29.700 0.040 0.000 0.743 41 E HN 0.481 nan 8.360 nan 0.000 0.453 42 R N 0.076 120.595 120.500 0.030 0.000 2.750 42 R HA 0.375 4.715 4.340 0.000 0.000 0.281 42 R C -2.658 173.615 176.300 -0.044 0.000 0.972 42 R CA -2.399 53.706 56.100 0.008 0.000 0.912 42 R CB 1.118 31.436 30.300 0.030 0.000 1.187 42 R HN -0.093 nan 8.270 nan 0.000 0.464 43 P HA 0.140 nan 4.420 nan 0.000 0.271 43 P C 0.381 177.654 177.300 -0.045 0.000 1.216 43 P CA 0.026 63.043 63.100 -0.139 0.000 0.771 43 P CB 0.676 32.146 31.700 -0.383 0.000 0.864 44 T N 1.961 116.539 114.554 0.040 0.000 2.904 44 T HA -0.055 4.295 4.350 0.000 0.000 0.267 44 T C 0.700 175.367 174.700 -0.056 0.000 1.059 44 T CA 1.213 63.356 62.100 0.072 0.000 1.137 44 T CB -0.169 68.813 68.868 0.190 0.000 0.879 44 T HN 0.349 nan 8.240 nan 0.000 0.467 45 R N 1.325 121.666 120.500 -0.264 0.000 2.790 45 R HA 0.389 4.729 4.340 0.000 0.000 0.274 45 R C 0.947 176.990 176.300 -0.429 0.000 1.334 45 R CA -0.221 55.573 56.100 -0.511 0.000 1.543 45 R CB 0.214 29.894 30.300 -1.033 0.000 1.154 45 R HN 0.219 nan 8.270 nan 0.000 0.601 46 L N 1.881 122.980 121.223 -0.206 0.000 2.051 46 L HA -0.315 4.025 4.340 0.000 0.000 0.214 46 L C 1.969 178.737 176.870 -0.170 0.000 1.076 46 L CA 2.067 56.815 54.840 -0.154 0.000 0.758 46 L CB -0.134 41.954 42.059 0.049 0.000 0.890 46 L HN 0.647 nan 8.230 nan 0.000 0.433 47 D N -0.912 119.423 120.400 -0.108 0.000 2.092 47 D HA -0.272 4.368 4.640 0.000 0.000 0.193 47 D C 2.090 178.244 176.300 -0.244 0.000 0.994 47 D CA 0.976 54.882 54.000 -0.158 0.000 0.828 47 D CB -0.547 40.239 40.800 -0.023 0.000 0.963 47 D HN 0.182 nan 8.370 nan 0.000 0.450 48 R N 1.211 121.506 120.500 -0.342 0.000 2.122 48 R HA -0.130 4.210 4.340 0.000 0.000 0.236 48 R C 2.550 178.660 176.300 -0.317 0.000 1.129 48 R CA 1.817 57.659 56.100 -0.430 0.000 0.925 48 R CB -1.309 28.460 30.300 -0.884 0.000 0.850 48 R HN 0.365 nan 8.270 nan 0.000 0.431 49 A N 1.348 123.948 122.820 -0.367 0.000 1.859 49 A HA -0.258 4.062 4.320 0.000 0.000 0.218 49 A C 2.301 179.905 177.584 0.033 0.000 1.209 49 A CA 2.244 54.224 52.037 -0.095 0.000 0.639 49 A CB -0.706 18.116 19.000 -0.297 0.000 0.835 49 A HN 0.412 nan 8.150 nan 0.000 0.450 50 R N -0.870 119.629 120.500 -0.002 0.000 2.103 50 R HA -0.145 4.195 4.340 0.000 0.000 0.242 50 R C 2.614 178.889 176.300 -0.042 0.000 1.142 50 R CA 1.574 57.688 56.100 0.024 0.000 0.960 50 R CB -0.589 29.623 30.300 -0.147 0.000 0.858 50 R HN 0.565 nan 8.270 nan 0.000 0.439 51 S N 0.632 116.274 115.700 -0.096 0.000 2.419 51 S HA -0.016 4.454 4.470 0.000 0.000 0.233 51 S C 1.814 176.402 174.600 -0.021 0.000 1.016 51 S CA 0.805 58.961 58.200 -0.073 0.000 0.974 51 S CB 0.015 63.159 63.200 -0.093 0.000 0.786 51 S HN 0.239 nan 8.310 nan 0.000 0.492 52 L N -0.399 120.830 121.223 0.009 0.000 2.341 52 L HA 0.236 4.576 4.340 0.000 0.000 0.214 52 L C 1.894 178.810 176.870 0.077 0.000 1.115 52 L CA 0.889 55.761 54.840 0.053 0.000 0.820 52 L CB -0.203 41.914 42.059 0.097 0.000 0.944 52 L HN 0.604 nan 8.230 nan 0.000 0.452 53 G N -1.885 106.964 108.800 0.082 0.000 2.613 53 G HA2 -0.244 3.716 3.960 0.000 0.000 0.199 53 G HA3 -0.244 3.716 3.960 0.000 0.000 0.199 53 G C 0.024 174.970 174.900 0.077 0.000 0.991 53 G CA -0.542 44.608 45.100 0.083 0.000 0.756 53 G HN 0.119 nan 8.290 nan 0.000 0.515 54 Y N 2.334 122.624 120.300 -0.016 0.000 2.702 54 Y HA 0.472 5.022 4.550 0.000 0.000 0.336 54 Y C 0.342 176.220 175.900 -0.037 0.000 1.235 54 Y CA 0.776 58.860 58.100 -0.026 0.000 1.492 54 Y CB 0.500 38.949 38.460 -0.019 0.000 1.308 54 Y HN 0.096 nan 8.280 nan 0.000 0.589 55 K N 4.154 123.970 120.400 -0.973 0.000 2.525 55 K HA 0.584 4.904 4.320 0.000 0.000 0.254 55 K C -1.379 174.643 176.600 -0.963 0.000 0.934 55 K CA -0.847 55.014 56.287 -0.710 0.000 0.802 55 K CB 1.856 34.151 32.500 -0.342 0.000 1.295 55 K HN 0.691 nan 8.250 nan 0.000 0.433 56 A N 3.672 126.183 122.820 -0.515 0.000 2.797 56 A HA 0.163 4.483 4.320 0.000 0.000 0.296 56 A C -0.195 177.270 177.584 -0.199 0.000 1.580 56 A CA 0.542 52.426 52.037 -0.255 0.000 1.277 56 A CB -0.388 18.603 19.000 -0.015 0.000 1.101 56 A HN 0.670 nan 8.150 nan 0.000 0.562 57 K N 1.164 121.419 120.400 -0.241 0.000 2.522 57 K HA 0.354 4.674 4.320 0.000 0.000 0.275 57 K C -0.824 175.662 176.600 -0.191 0.000 1.006 57 K CA -0.708 55.473 56.287 -0.178 0.000 0.890 57 K CB 1.172 33.564 32.500 -0.179 0.000 1.475 57 K HN 0.646 nan 8.250 nan 0.000 0.441 58 Q N 0.140 119.822 119.800 -0.196 0.000 2.314 58 Q HA 0.292 4.632 4.340 0.000 0.000 0.258 58 Q C 0.437 176.175 176.000 -0.436 0.000 0.954 58 Q CA 0.885 56.486 55.803 -0.336 0.000 0.890 58 Q CB 1.087 29.591 28.738 -0.391 0.000 1.210 58 Q HN 0.940 nan 8.270 nan 0.000 0.410 59 G N 2.418 110.948 108.800 -0.449 0.000 2.176 59 G HA2 -0.232 3.728 3.960 0.000 0.000 0.232 59 G HA3 -0.232 3.728 3.960 0.000 0.000 0.232 59 G C 0.034 174.811 174.900 -0.205 0.000 0.986 59 G CA -0.539 44.371 45.100 -0.316 0.000 0.643 59 G HN 0.551 nan 8.290 nan 0.000 0.522 60 I N 1.133 121.582 120.570 -0.202 0.000 2.339 60 I HA 0.592 4.762 4.170 0.000 0.000 0.290 60 I C -0.223 175.825 176.117 -0.115 0.000 0.994 60 I CA -0.971 60.229 61.300 -0.167 0.000 1.191 60 I CB 1.319 39.180 38.000 -0.231 0.000 1.343 60 I HN -0.058 nan 8.210 nan 0.000 0.458 61 I N 6.772 127.269 120.570 -0.121 0.000 2.740 61 I HA 0.520 4.690 4.170 0.000 0.000 0.303 61 I C -0.373 175.668 176.117 -0.126 0.000 1.044 61 I CA -0.727 60.484 61.300 -0.148 0.000 1.064 61 I CB 2.220 40.035 38.000 -0.308 0.000 1.249 61 I HN 0.109 nan 8.210 nan 0.000 0.433 62 V N 5.016 124.863 119.914 -0.112 0.000 2.789 62 V HA 0.778 4.898 4.120 0.000 0.000 0.311 62 V C -0.835 175.166 176.094 -0.155 0.000 1.073 62 V CA -0.703 61.530 62.300 -0.112 0.000 0.921 62 V CB 2.334 34.125 31.823 -0.052 0.000 1.009 62 V HN 0.447 nan 8.190 nan 0.000 0.426 63 V N 3.384 123.195 119.914 -0.171 0.000 2.932 63 V HA 0.548 4.668 4.120 0.000 0.000 0.307 63 V C -0.444 175.568 176.094 -0.137 0.000 1.147 63 V CA -0.870 61.360 62.300 -0.117 0.000 0.951 63 V CB 2.270 34.056 31.823 -0.061 0.000 1.031 63 V HN 0.899 nan 8.190 nan 0.000 0.426 64 R N 2.204 122.620 120.500 -0.139 0.000 2.368 64 R HA 0.805 5.145 4.340 0.000 0.000 0.302 64 R C -1.603 174.655 176.300 -0.071 0.000 1.002 64 R CA -0.272 55.709 56.100 -0.199 0.000 0.929 64 R CB 1.659 31.709 30.300 -0.416 0.000 1.073 64 R HN 0.565 nan 8.270 nan 0.000 0.464 65 V N 3.096 123.010 119.914 0.001 0.000 2.656 65 V HA 0.605 4.725 4.120 0.000 0.000 0.307 65 V C -0.502 175.670 176.094 0.129 0.000 1.051 65 V CA -0.939 61.401 62.300 0.066 0.000 0.893 65 V CB 1.704 33.549 31.823 0.037 0.000 0.999 65 V HN 0.939 nan 8.190 nan 0.000 0.426 66 A N 6.093 128.975 122.820 0.104 0.000 2.288 66 A HA 0.889 5.209 4.320 0.000 0.000 0.320 66 A C -0.782 176.772 177.584 -0.050 0.000 1.217 66 A CA -0.438 51.575 52.037 -0.040 0.000 0.840 66 A CB 0.489 19.548 19.000 0.098 0.000 1.179 66 A HN 0.603 nan 8.150 nan 0.000 0.504 67 I N 2.688 123.184 120.570 -0.123 0.000 2.689 67 I HA 0.439 4.609 4.170 0.000 0.000 0.299 67 I C 0.297 176.320 176.117 -0.156 0.000 1.059 67 I CA -0.849 60.398 61.300 -0.089 0.000 1.055 67 I CB 1.818 39.796 38.000 -0.036 0.000 1.243 67 I HN 0.912 nan 8.210 nan 0.000 0.425 68 R N 4.417 124.832 120.500 -0.142 0.000 2.643 68 R HA 0.278 4.618 4.340 0.000 0.000 0.270 68 R C -0.639 175.586 176.300 -0.124 0.000 1.061 68 R CA -0.134 55.860 56.100 -0.178 0.000 1.107 68 R CB 0.517 30.738 30.300 -0.132 0.000 0.999 68 R HN 0.538 nan 8.270 nan 0.000 0.460 69 K N 0.756 121.081 120.400 -0.125 0.000 2.102 69 K HA 0.498 4.818 4.320 0.000 0.000 0.244 69 K C 0.222 176.796 176.600 -0.043 0.000 1.021 69 K CA 0.401 56.648 56.287 -0.067 0.000 0.913 69 K CB 0.556 33.024 32.500 -0.053 0.000 1.062 69 K HN 0.931 nan 8.250 nan 0.000 0.485 70 G N 0.187 108.975 108.800 -0.019 0.000 2.627 70 G HA2 -0.230 3.730 3.960 0.000 0.000 0.214 70 G HA3 -0.230 3.730 3.960 0.000 0.000 0.214 70 G C -0.174 174.723 174.900 -0.005 0.000 1.331 70 G CA -0.317 44.776 45.100 -0.010 0.000 0.891 70 G HN 0.743 nan 8.290 nan 0.000 0.539 71 S N -0.952 114.747 115.700 -0.002 0.000 2.633 71 S HA 0.612 5.082 4.470 0.000 0.000 0.257 71 S C 1.109 175.707 174.600 -0.002 0.000 1.265 71 S CA 0.953 59.154 58.200 0.001 0.000 0.980 71 S CB 1.134 64.337 63.200 0.005 0.000 1.017 71 S HN 2.388 nan 8.310 nan 0.000 0.577 72 S N -0.133 115.568 115.700 0.002 0.000 2.546 72 S HA 0.154 4.624 4.470 0.000 0.000 0.290 72 S C -0.050 174.549 174.600 -0.001 0.000 1.290 72 S CA -0.413 57.788 58.200 0.002 0.000 1.069 72 S CB -0.368 62.837 63.200 0.008 0.000 0.846 72 S HN 0.580 nan 8.310 nan 0.000 0.495 73 R N 3.439 123.936 120.500 -0.006 0.000 2.891 73 R HA 0.249 4.589 4.340 0.000 0.000 0.248 73 R C 0.170 176.467 176.300 -0.005 0.000 1.439 73 R CA 0.060 56.155 56.100 -0.009 0.000 1.288 73 R CB -0.205 30.086 30.300 -0.015 0.000 1.212 73 R HN 0.506 nan 8.270 nan 0.000 0.605 74 R N 1.579 122.078 120.500 -0.001 0.000 2.275 74 R HA 0.234 4.574 4.340 0.000 0.000 0.326 74 R C -0.733 175.567 176.300 0.000 0.000 0.973 74 R CA -0.323 55.780 56.100 0.005 0.000 0.854 74 R CB 0.855 31.165 30.300 0.017 0.000 1.156 74 R HN 0.344 nan 8.270 nan 0.000 0.487 75 T N 4.504 119.054 114.554 -0.006 0.000 2.866 75 T HA -0.053 4.297 4.350 0.000 0.000 0.293 75 T C 0.541 175.225 174.700 -0.027 0.000 1.005 75 T CA 0.362 62.448 62.100 -0.023 0.000 1.162 75 T CB 0.210 69.066 68.868 -0.020 0.000 0.968 75 T HN 0.479 nan 8.240 nan 0.000 0.530 76 R N 2.641 123.093 120.500 -0.080 0.000 2.643 76 R HA 0.202 4.542 4.340 0.000 0.000 0.270 76 R C 0.187 176.353 176.300 -0.222 0.000 1.061 76 R CA -0.696 55.312 56.100 -0.154 0.000 1.107 76 R CB 0.168 30.301 30.300 -0.279 0.000 0.999 76 R HN 0.628 nan 8.270 nan 0.000 0.460 77 F N 3.074 123.023 119.950 -0.002 0.000 2.612 77 F HA 0.045 4.572 4.527 0.000 0.000 0.389 77 F C 0.110 175.909 175.800 -0.002 0.000 1.055 77 F CA -0.426 57.573 58.000 -0.002 0.000 1.232 77 F CB 0.241 39.240 39.000 -0.001 0.000 1.044 77 F HN 0.493 nan 8.300 nan 0.000 0.560 78 N N 2.608 121.324 118.700 0.027 0.000 2.336 78 N HA 0.092 4.832 4.740 0.000 0.000 0.189 78 N C -0.410 175.151 175.510 0.086 0.000 1.113 78 N CA 0.174 53.217 53.050 -0.011 0.000 0.858 78 N CB 0.155 38.636 38.487 -0.010 0.000 0.970 78 N HN 0.579 nan 8.380 nan 0.000 0.471 79 K N -1.435 119.097 120.400 0.220 0.000 2.367 79 K HA 0.434 4.754 4.320 0.000 0.000 0.272 79 K C -0.122 176.620 176.600 0.238 0.000 1.046 79 K CA -1.053 55.345 56.287 0.185 0.000 0.895 79 K CB 0.275 32.837 32.500 0.104 0.000 1.512 79 K HN -0.111 nan 8.250 nan 0.000 0.433 80 G N 1.204 110.064 108.800 0.101 0.000 2.225 80 G HA2 0.167 4.127 3.960 0.000 0.000 0.245 80 G HA3 0.167 4.127 3.960 0.000 0.000 0.245 80 G C -0.406 174.439 174.900 -0.092 0.000 1.249 80 G CA 0.359 45.465 45.100 0.011 0.000 0.919 80 G HN 0.155 nan 8.290 nan 0.000 0.486 81 R N 0.747 121.078 120.500 -0.281 0.000 2.533 81 R HA 0.268 4.608 4.340 0.000 0.000 0.288 81 R C 0.370 176.447 176.300 -0.372 0.000 1.039 81 R CA -0.906 54.938 56.100 -0.426 0.000 0.909 81 R CB 1.176 30.896 30.300 -0.966 0.000 1.195 81 R HN 0.829 nan 8.270 nan 0.000 0.438 82 R N 1.346 121.711 120.500 -0.225 0.000 2.694 82 R HA 0.147 4.487 4.340 0.000 0.000 0.268 82 R C 0.722 176.911 176.300 -0.184 0.000 1.061 82 R CA 0.305 56.308 56.100 -0.162 0.000 1.133 82 R CB 0.272 30.513 30.300 -0.099 0.000 1.020 82 R HN 0.766 nan 8.270 nan 0.000 0.475 83 S N 1.264 116.887 115.700 -0.128 0.000 2.378 83 S HA -0.294 4.176 4.470 0.000 0.000 0.229 83 S C 1.730 176.282 174.600 -0.081 0.000 1.052 83 S CA 1.337 59.479 58.200 -0.097 0.000 1.084 83 S CB -0.377 62.793 63.200 -0.050 0.000 0.950 83 S HN 0.666 nan 8.310 nan 0.000 0.440 84 K N 1.434 121.795 120.400 -0.065 0.000 2.107 84 K HA -0.096 4.224 4.320 0.000 0.000 0.211 84 K C 1.850 178.421 176.600 -0.049 0.000 1.049 84 K CA 1.470 57.729 56.287 -0.046 0.000 0.927 84 K CB -0.332 32.143 32.500 -0.042 0.000 0.714 84 K HN 0.383 nan 8.250 nan 0.000 0.452 85 R N -0.612 119.835 120.500 -0.088 0.000 2.334 85 R HA 0.190 4.530 4.340 0.000 0.000 0.216 85 R C 1.772 178.003 176.300 -0.115 0.000 0.905 85 R CA 0.050 56.097 56.100 -0.088 0.000 1.064 85 R CB -0.045 30.190 30.300 -0.108 0.000 1.046 85 R HN 0.274 nan 8.270 nan 0.000 0.508 86 M N 0.845 120.353 119.600 -0.154 0.000 2.659 86 M HA 0.098 4.578 4.480 0.000 0.000 0.243 86 M C 0.159 176.591 176.300 0.221 0.000 1.111 86 M CA 0.328 55.568 55.300 -0.100 0.000 1.070 86 M CB -0.271 32.229 32.600 -0.168 0.000 1.525 86 M HN 0.012 nan 8.290 nan 0.000 0.517 87 M N -1.012 118.653 119.600 0.110 0.000 2.250 87 M HA 0.047 4.527 4.480 0.000 0.000 0.337 87 M C 0.612 176.977 176.300 0.109 0.000 1.161 87 M CA 0.218 55.576 55.300 0.097 0.000 1.088 87 M CB 0.210 32.841 32.600 0.051 0.000 1.639 87 M HN -0.144 nan 8.290 nan 0.000 0.447 88 V N 0.097 120.057 119.914 0.076 0.000 3.155 88 V HA 0.005 4.125 4.120 0.000 0.000 0.225 88 V C 1.569 177.680 176.094 0.028 0.000 1.462 88 V CA 0.200 62.530 62.300 0.050 0.000 1.270 88 V CB -0.012 31.832 31.823 0.034 0.000 1.112 88 V HN 0.878 nan 8.190 nan 0.000 0.479 89 N N 1.310 120.026 118.700 0.026 0.000 2.148 89 N HA -0.047 4.693 4.740 0.000 0.000 0.186 89 N C 1.758 177.277 175.510 0.016 0.000 1.031 89 N CA 1.250 54.310 53.050 0.017 0.000 0.848 89 N CB -0.078 38.419 38.487 0.016 0.000 1.005 89 N HN 0.371 nan 8.380 nan 0.000 0.427 90 R N 0.310 120.822 120.500 0.020 0.000 2.299 90 R HA 0.246 4.586 4.340 0.000 0.000 0.197 90 R C 0.475 176.785 176.300 0.017 0.000 0.971 90 R CA -0.052 56.059 56.100 0.017 0.000 1.030 90 R CB 0.098 30.409 30.300 0.017 0.000 0.932 90 R HN 0.187 nan 8.270 nan 0.000 0.477 91 I N 1.123 121.705 120.570 0.020 0.000 2.696 91 I HA 0.010 4.180 4.170 0.000 0.000 0.284 91 I C 0.534 176.660 176.117 0.015 0.000 1.129 91 I CA 0.394 61.705 61.300 0.019 0.000 1.410 91 I CB 1.145 39.159 38.000 0.024 0.000 1.399 91 I HN 0.088 nan 8.210 nan 0.000 0.579 92 T N 2.927 117.489 114.554 0.013 0.000 2.909 92 T HA 0.515 4.865 4.350 0.000 0.000 0.299 92 T C -0.271 174.436 174.700 0.011 0.000 1.073 92 T CA -1.273 60.833 62.100 0.011 0.000 0.999 92 T CB 1.519 70.394 68.868 0.011 0.000 1.098 92 T HN 0.387 nan 8.240 nan 0.000 0.477 93 R N 1.355 121.861 120.500 0.009 0.000 2.827 93 R HA 0.258 4.598 4.340 0.000 0.000 0.269 93 R C 0.564 176.869 176.300 0.009 0.000 1.048 93 R CA -0.417 55.689 56.100 0.009 0.000 1.173 93 R CB 0.476 30.780 30.300 0.006 0.000 1.070 93 R HN 0.762 nan 8.270 nan 0.000 0.498 94 K N 0.574 120.979 120.400 0.009 0.000 2.387 94 K HA 0.076 4.396 4.320 0.000 0.000 0.198 94 K C 0.423 177.027 176.600 0.007 0.000 1.022 94 K CA 0.227 56.520 56.287 0.009 0.000 1.128 94 K CB 0.424 32.930 32.500 0.009 0.000 0.853 94 K HN 0.279 nan 8.250 nan 0.000 0.523 95 K N 2.391 122.794 120.400 0.005 0.000 2.292 95 K HA 0.114 4.434 4.320 0.000 0.000 0.257 95 K C -0.783 175.814 176.600 -0.005 0.000 0.940 95 K CA -0.765 55.521 56.287 -0.001 0.000 0.811 95 K CB 0.881 33.381 32.500 -0.000 0.000 1.120 95 K HN 0.004 nan 8.250 nan 0.000 0.428 96 N N 4.204 122.897 118.700 -0.011 0.000 2.513 96 N HA 0.030 4.770 4.740 0.000 0.000 0.274 96 N C 1.134 176.624 175.510 -0.033 0.000 1.189 96 N CA -0.121 52.924 53.050 -0.009 0.000 0.975 96 N CB 0.571 39.060 38.487 0.003 0.000 1.157 96 N HN 0.604 nan 8.380 nan 0.000 0.465 97 I N -0.026 120.536 120.570 -0.014 0.000 2.236 97 I HA -0.361 3.809 4.170 0.000 0.000 0.249 97 I C 2.598 178.621 176.117 -0.157 0.000 1.102 97 I CA 1.557 62.841 61.300 -0.028 0.000 1.365 97 I CB -0.303 37.729 38.000 0.054 0.000 1.051 97 I HN 0.691 nan 8.210 nan 0.000 0.420 98 Q N 1.101 120.750 119.800 -0.252 0.000 2.124 98 Q HA -0.267 4.073 4.340 0.000 0.000 0.202 98 Q C 2.289 178.057 176.000 -0.388 0.000 0.977 98 Q CA 1.625 57.012 55.803 -0.694 0.000 0.850 98 Q CB -0.029 28.453 28.738 -0.427 0.000 0.901 98 Q HN 0.332 nan 8.270 nan 0.000 0.429 99 R N -0.029 120.352 120.500 -0.198 0.000 2.090 99 R HA 0.000 4.340 4.340 0.000 0.000 0.228 99 R C 2.093 178.321 176.300 -0.120 0.000 1.110 99 R CA 1.195 57.212 56.100 -0.137 0.000 0.973 99 R CB -0.111 30.141 30.300 -0.080 0.000 0.869 99 R HN 0.363 nan 8.270 nan 0.000 0.440 100 I N 0.193 120.702 120.570 -0.101 0.000 2.179 100 I HA -0.268 3.902 4.170 0.000 0.000 0.242 100 I C 2.420 178.493 176.117 -0.074 0.000 1.088 100 I CA 1.261 62.525 61.300 -0.060 0.000 1.357 100 I CB -0.496 37.480 38.000 -0.042 0.000 1.051 100 I HN 0.270 nan 8.210 nan 0.000 0.409 101 A N 0.829 123.574 122.820 -0.126 0.000 1.859 101 A HA -0.295 4.025 4.320 0.000 0.000 0.217 101 A C 2.203 179.728 177.584 -0.099 0.000 1.198 101 A CA 2.177 54.149 52.037 -0.110 0.000 0.629 101 A CB -0.895 17.995 19.000 -0.182 0.000 0.830 101 A HN 0.473 nan 8.150 nan 0.000 0.446 102 E N -0.544 119.566 120.200 -0.150 0.000 2.086 102 E HA -0.279 4.071 4.350 0.000 0.000 0.200 102 E C 2.056 178.574 176.600 -0.136 0.000 1.012 102 E CA 1.718 58.033 56.400 -0.142 0.000 0.812 102 E CB -0.293 29.307 29.700 -0.166 0.000 0.743 102 E HN 0.770 nan 8.360 nan 0.000 0.453 103 E N 0.302 120.422 120.200 -0.135 0.000 2.077 103 E HA -0.157 4.193 4.350 0.000 0.000 0.193 103 E C 2.234 178.874 176.600 0.066 0.000 0.989 103 E CA 0.668 57.006 56.400 -0.103 0.000 0.800 103 E CB -0.020 29.693 29.700 0.022 0.000 0.746 103 E HN 0.173 nan 8.360 nan 0.000 0.452 104 R N 0.407 120.936 120.500 0.049 0.000 2.073 104 R HA -0.125 4.215 4.340 0.000 0.000 0.234 104 R C 2.423 178.778 176.300 0.091 0.000 1.134 104 R CA 1.151 57.294 56.100 0.070 0.000 0.952 104 R CB -0.377 29.946 30.300 0.038 0.000 0.850 104 R HN 0.106 nan 8.270 nan 0.000 0.433 105 A N 1.765 124.635 122.820 0.083 0.000 1.883 105 A HA -0.246 4.074 4.320 0.000 0.000 0.217 105 A C 2.018 179.767 177.584 0.274 0.000 1.186 105 A CA 1.709 53.849 52.037 0.172 0.000 0.624 105 A CB -0.818 18.232 19.000 0.083 0.000 0.822 105 A HN 0.350 nan 8.150 nan 0.000 0.444 106 N N -0.154 118.635 118.700 0.148 0.000 2.149 106 N HA -0.172 4.568 4.740 0.000 0.000 0.188 106 N C 1.926 177.599 175.510 0.272 0.000 1.019 106 N CA 1.443 54.599 53.050 0.175 0.000 0.857 106 N CB -0.289 38.183 38.487 -0.025 0.000 0.997 106 N HN 0.534 nan 8.380 nan 0.000 0.426 107 R N 0.306 120.969 120.500 0.271 0.000 2.096 107 R HA -0.028 4.312 4.340 0.000 0.000 0.235 107 R C 1.908 178.250 176.300 0.070 0.000 1.127 107 R CA 0.922 57.148 56.100 0.209 0.000 0.968 107 R CB 0.016 30.415 30.300 0.165 0.000 0.861 107 R HN 0.131 nan 8.270 nan 0.000 0.440 108 K N 0.101 120.506 120.400 0.009 0.000 2.147 108 K HA -0.098 4.222 4.320 0.000 0.000 0.205 108 K C 0.589 176.879 176.600 -0.516 0.000 1.049 108 K CA 1.142 57.261 56.287 -0.280 0.000 0.936 108 K CB -0.062 32.193 32.500 -0.409 0.000 0.722 108 K HN 0.149 nan 8.250 nan 0.000 0.446 109 F N 1.949 121.919 119.950 0.033 0.000 2.438 109 F HA 0.232 4.759 4.527 0.000 0.000 0.315 109 F C -1.472 174.352 175.800 0.040 0.000 1.258 109 F CA -2.469 55.546 58.000 0.025 0.000 1.180 109 F CB 0.908 39.915 39.000 0.011 0.000 1.412 109 F HN -0.096 nan 8.300 nan 0.000 0.544 110 P HA -0.310 nan 4.420 nan 0.000 0.219 110 P C 1.018 178.388 177.300 0.118 0.000 1.153 110 P CA 1.934 65.103 63.100 0.115 0.000 0.865 110 P CB 0.183 31.914 31.700 0.051 0.000 0.788 111 N N -0.440 118.330 118.700 0.115 0.000 2.415 111 N HA -0.016 4.724 4.740 0.000 0.000 0.176 111 N C 0.921 176.479 175.510 0.081 0.000 1.042 111 N CA 0.266 53.369 53.050 0.088 0.000 0.902 111 N CB -0.618 37.914 38.487 0.076 0.000 0.986 111 N HN 0.229 nan 8.380 nan 0.000 0.447 112 L N 0.862 122.149 121.223 0.107 0.000 2.421 112 L HA 0.414 4.754 4.340 0.000 0.000 0.263 112 L C 0.412 177.305 176.870 0.039 0.000 1.122 112 L CA -0.692 54.177 54.840 0.048 0.000 0.804 112 L CB 0.826 42.896 42.059 0.017 0.000 1.150 112 L HN -0.083 nan 8.230 nan 0.000 0.457 113 R N 0.530 121.017 120.500 -0.021 0.000 2.599 113 R HA 0.470 4.810 4.340 0.000 0.000 0.295 113 R C -1.158 175.103 176.300 -0.064 0.000 0.963 113 R CA -0.930 55.156 56.100 -0.025 0.000 0.883 113 R CB 2.311 32.591 30.300 -0.034 0.000 1.171 113 R HN 0.281 nan 8.270 nan 0.000 0.450 114 V N 4.714 124.593 119.914 -0.058 0.000 2.450 114 V HA -0.067 4.053 4.120 0.000 0.000 0.281 114 V C 1.293 177.373 176.094 -0.024 0.000 1.019 114 V CA 0.290 62.551 62.300 -0.066 0.000 1.062 114 V CB 0.794 32.561 31.823 -0.094 0.000 0.979 114 V HN 0.676 nan 8.190 nan 0.000 0.477 115 L N 4.372 125.581 121.223 -0.023 0.000 2.221 115 L HA 0.313 4.653 4.340 0.000 0.000 0.202 115 L C 0.772 177.684 176.870 0.070 0.000 1.074 115 L CA 1.632 56.497 54.840 0.042 0.000 0.795 115 L CB 0.186 42.254 42.059 0.015 0.000 0.960 115 L HN 0.837 nan 8.230 nan 0.000 0.458 116 N N -1.273 117.444 118.700 0.028 0.000 3.413 116 N HA 0.188 4.928 4.740 0.000 0.000 0.273 116 N C -1.588 173.917 175.510 -0.008 0.000 1.458 116 N CA 0.465 53.534 53.050 0.032 0.000 0.860 116 N CB 1.447 39.978 38.487 0.073 0.000 1.556 116 N HN 0.144 nan 8.380 nan 0.000 0.475 117 S N -0.458 115.244 115.700 0.004 0.000 2.578 117 S HA 0.719 5.189 4.470 0.000 0.000 0.272 117 S C -1.893 172.724 174.600 0.028 0.000 1.145 117 S CA -0.766 57.381 58.200 -0.088 0.000 0.835 117 S CB 1.367 64.488 63.200 -0.131 0.000 1.104 117 S HN 0.644 nan 8.310 nan 0.000 0.458 118 Y N -1.081 119.235 120.300 0.028 0.000 2.625 118 Y HA 0.849 5.399 4.550 0.000 0.000 0.338 118 Y C -0.215 175.733 175.900 0.081 0.000 1.123 118 Y CA -0.917 57.206 58.100 0.039 0.000 1.046 118 Y CB 0.950 39.370 38.460 -0.067 0.000 1.299 118 Y HN 0.874 nan 8.280 nan 0.000 0.464 119 S N 0.376 116.228 115.700 0.253 0.000 2.584 119 S HA 0.538 5.008 4.470 0.000 0.000 0.273 119 S C -0.070 174.577 174.600 0.080 0.000 1.311 119 S CA 0.060 58.248 58.200 -0.018 0.000 1.034 119 S CB 0.681 63.848 63.200 -0.056 0.000 0.939 119 S HN 1.388 nan 8.310 nan 0.000 0.513 120 V N 0.894 120.849 119.914 0.069 0.000 2.967 120 V HA 0.730 4.850 4.120 0.000 0.000 0.364 120 V C 0.615 177.047 176.094 0.563 0.000 1.373 120 V CA 0.081 62.509 62.300 0.213 0.000 1.193 120 V CB -0.782 31.133 31.823 0.153 0.000 1.236 120 V HN 1.455 nan 8.190 nan 0.000 0.582 121 G N 0.956 110.043 108.800 0.478 0.000 2.631 121 G HA2 0.202 4.162 3.960 0.000 0.000 0.504 121 G HA3 0.202 4.162 3.960 0.000 0.000 0.504 121 G C -0.721 174.512 174.900 0.555 0.000 1.306 121 G CA 0.028 45.437 45.100 0.514 0.000 0.897 121 G HN 1.653 nan 8.290 nan 0.000 0.520 122 E N -0.826 119.699 120.200 0.542 0.000 2.396 122 E HA 0.600 4.950 4.350 0.000 0.000 0.280 122 E C -0.777 176.080 176.600 0.427 0.000 1.065 122 E CA -0.287 56.384 56.400 0.452 0.000 0.831 122 E CB 1.577 31.387 29.700 0.184 0.000 1.272 122 E HN 0.804 nan 8.360 nan 0.000 0.443 123 D N 0.940 121.556 120.400 0.360 0.000 2.636 123 D HA 0.333 4.973 4.640 0.000 0.000 0.236 123 D C 1.306 177.707 176.300 0.170 0.000 1.176 123 D CA 0.027 54.207 54.000 0.300 0.000 1.081 123 D CB -0.525 40.507 40.800 0.386 0.000 1.213 123 D HN 0.530 nan 8.370 nan 0.000 0.633 124 G N -1.094 107.795 108.800 0.147 0.000 2.432 124 G HA2 -0.210 3.750 3.960 0.000 0.000 0.219 124 G HA3 -0.210 3.750 3.960 0.000 0.000 0.219 124 G C 1.238 176.159 174.900 0.034 0.000 1.135 124 G CA 1.146 46.297 45.100 0.085 0.000 0.767 124 G HN 0.607 nan 8.290 nan 0.000 0.550 125 R N -1.269 119.236 120.500 0.009 0.000 2.541 125 R HA 0.327 4.667 4.340 0.000 0.000 0.332 125 R C -0.156 175.991 176.300 -0.254 0.000 0.951 125 R CA -0.404 55.627 56.100 -0.115 0.000 1.136 125 R CB 0.124 30.328 30.300 -0.160 0.000 1.449 125 R HN 0.367 nan 8.270 nan 0.000 0.531 126 H N 0.775 119.672 119.070 -0.289 0.000 2.693 126 H HA 0.590 5.146 4.556 0.000 0.000 0.348 126 H C -0.911 174.090 175.328 -0.544 0.000 1.222 126 H CA -0.570 55.117 56.048 -0.601 0.000 1.270 126 H CB 1.555 30.477 29.762 -1.400 0.000 1.798 126 H HN -0.148 nan 8.280 nan 0.000 0.592 127 K N 0.816 120.938 120.400 -0.463 0.000 2.543 127 K HA 0.206 4.526 4.320 0.000 0.000 0.255 127 K C -1.620 174.821 176.600 -0.265 0.000 0.934 127 K CA -0.709 55.453 56.287 -0.209 0.000 0.810 127 K CB 2.234 34.718 32.500 -0.027 0.000 1.315 127 K HN 0.436 nan 8.250 nan 0.000 0.433 128 W N 1.771 123.061 121.300 -0.018 0.000 2.785 128 W HA 0.351 5.011 4.660 -0.000 0.000 0.333 128 W C -0.278 176.092 176.519 -0.249 0.000 1.062 128 W CA -0.491 56.801 57.345 -0.088 0.000 1.233 128 W CB 1.903 31.264 29.460 -0.166 0.000 1.413 128 W HN 0.649 nan 8.180 nan 0.000 0.489 129 H N 0.228 119.332 119.070 0.057 0.000 2.851 129 H HA 0.269 4.825 4.556 0.000 0.000 0.372 129 H C -1.041 174.129 175.328 -0.263 0.000 1.158 129 H CA -0.695 55.291 56.048 -0.103 0.000 1.159 129 H CB 2.551 32.254 29.762 -0.098 0.000 1.757 129 H HN 0.216 nan 8.280 nan 0.000 0.546 130 E N 1.562 121.506 120.200 -0.427 0.000 2.151 130 E HA 0.419 4.769 4.350 0.000 0.000 0.275 130 E C -0.931 175.329 176.600 -0.567 0.000 0.936 130 E CA -0.710 55.356 56.400 -0.556 0.000 0.777 130 E CB 1.546 30.802 29.700 -0.739 0.000 1.108 130 E HN 0.216 nan 8.360 nan 0.000 0.401 131 V N 5.305 125.031 119.914 -0.312 0.000 2.472 131 V HA 0.342 4.462 4.120 0.000 0.000 0.290 131 V C 0.054 176.036 176.094 -0.186 0.000 1.037 131 V CA -0.612 61.552 62.300 -0.227 0.000 0.908 131 V CB 1.308 33.038 31.823 -0.153 0.000 0.985 131 V HN 0.609 nan 8.190 nan 0.000 0.454 132 I N 5.944 126.442 120.570 -0.120 0.000 2.307 132 I HA 0.374 4.544 4.170 0.000 0.000 0.289 132 I C -0.626 175.439 176.117 -0.087 0.000 1.021 132 I CA -0.179 61.087 61.300 -0.056 0.000 1.224 132 I CB 1.021 39.050 38.000 0.049 0.000 1.376 132 I HN 0.381 nan 8.210 nan 0.000 0.470 133 L N 7.227 128.363 121.223 -0.145 0.000 2.332 133 L HA 0.603 4.943 4.340 0.000 0.000 0.269 133 L C -0.326 176.452 176.870 -0.153 0.000 1.016 133 L CA -0.611 54.130 54.840 -0.165 0.000 0.809 133 L CB 1.321 43.225 42.059 -0.257 0.000 1.280 133 L HN 0.317 nan 8.230 nan 0.000 0.447 134 I N 0.401 120.883 120.570 -0.147 0.000 2.619 134 I HA 0.222 4.392 4.170 0.000 0.000 0.292 134 I C -0.914 175.128 176.117 -0.126 0.000 1.100 134 I CA -0.484 60.723 61.300 -0.156 0.000 1.043 134 I CB 1.859 39.733 38.000 -0.209 0.000 1.239 134 I HN 0.543 nan 8.210 nan 0.000 0.420 135 D N 8.463 128.799 120.400 -0.105 0.000 2.453 135 D HA 0.213 4.853 4.640 0.000 0.000 0.223 135 D C -1.473 174.802 176.300 -0.041 0.000 1.183 135 D CA -1.904 52.068 54.000 -0.047 0.000 0.933 135 D CB 1.315 42.107 40.800 -0.014 0.000 1.038 135 D HN 0.238 nan 8.370 nan 0.000 0.513 136 P HA -0.057 nan 4.420 nan 0.000 0.236 136 P C 0.097 177.378 177.300 -0.032 0.000 1.172 136 P CA 0.647 63.703 63.100 -0.073 0.000 0.759 136 P CB 0.586 32.241 31.700 -0.074 0.000 0.843 137 D N -2.441 117.960 120.400 0.003 0.000 2.407 137 D HA 0.002 4.642 4.640 0.000 0.000 0.208 137 D C 0.408 176.711 176.300 0.006 0.000 1.083 137 D CA 0.056 54.058 54.000 0.004 0.000 0.844 137 D CB 0.062 40.868 40.800 0.010 0.000 0.967 137 D HN 0.307 nan 8.370 nan 0.000 0.506 138 H N 2.799 121.842 119.070 -0.045 0.000 2.652 138 H HA 0.172 4.728 4.556 0.000 0.000 0.298 138 H C -2.265 173.034 175.328 -0.048 0.000 1.076 138 H CA -1.622 54.401 56.048 -0.042 0.000 1.360 138 H CB 1.467 31.201 29.762 -0.047 0.000 1.421 138 H HN -0.083 nan 8.280 nan 0.000 0.464 139 P HA 0.018 nan 4.420 nan 0.000 0.270 139 P C 0.337 177.689 177.300 0.085 0.000 1.227 139 P CA 1.355 64.410 63.100 -0.075 0.000 0.788 139 P CB 1.187 32.805 31.700 -0.137 0.000 0.926 140 A N 0.481 123.337 122.820 0.060 0.000 3.682 140 A HA -0.202 4.118 4.320 0.000 0.000 0.230 140 A C 1.336 178.939 177.584 0.031 0.000 0.840 140 A CA 1.064 53.148 52.037 0.077 0.000 1.755 140 A CB -2.670 16.438 19.000 0.179 0.000 0.877 140 A HN 0.452 nan 8.150 nan 0.000 0.708 141 I N -1.080 119.512 120.570 0.036 0.000 3.300 141 I HA 0.039 4.209 4.170 0.000 0.000 0.279 141 I C 2.115 178.200 176.117 -0.054 0.000 1.172 141 I CA 0.841 62.117 61.300 -0.040 0.000 1.431 141 I CB -0.152 37.813 38.000 -0.059 0.000 1.240 141 I HN 0.283 nan 8.210 nan 0.000 0.453 142 K N 0.647 121.030 120.400 -0.029 0.000 2.152 142 K HA -0.075 4.245 4.320 0.000 0.000 0.206 142 K C 1.691 178.275 176.600 -0.027 0.000 1.048 142 K CA 1.443 57.707 56.287 -0.037 0.000 0.933 142 K CB -0.074 32.408 32.500 -0.030 0.000 0.721 142 K HN 0.134 nan 8.250 nan 0.000 0.447 143 S N 0.627 116.316 115.700 -0.017 0.000 2.575 143 S HA -0.006 4.464 4.470 0.000 0.000 0.215 143 S C 0.029 174.623 174.600 -0.009 0.000 0.966 143 S CA -0.143 58.051 58.200 -0.010 0.000 0.911 143 S CB 0.080 63.276 63.200 -0.006 0.000 0.780 143 S HN 0.221 nan 8.310 nan 0.000 0.514 144 D N 2.095 122.483 120.400 -0.020 0.000 2.313 144 D HA 0.078 4.718 4.640 0.000 0.000 0.239 144 D C -0.013 176.287 176.300 -0.001 0.000 1.142 144 D CA -0.171 53.818 54.000 -0.018 0.000 0.847 144 D CB 0.755 41.530 40.800 -0.042 0.000 1.082 144 D HN -0.020 nan 8.370 nan 0.000 0.480 145 D N 2.696 123.106 120.400 0.016 0.000 2.403 145 D HA -0.118 4.522 4.640 0.000 0.000 0.227 145 D C 0.985 177.329 176.300 0.073 0.000 0.995 145 D CA 0.882 54.906 54.000 0.039 0.000 0.928 145 D CB 0.505 41.324 40.800 0.031 0.000 0.887 145 D HN 0.642 nan 8.370 nan 0.000 0.529 146 Q N -0.840 119.002 119.800 0.069 0.000 2.246 146 Q HA 0.235 4.575 4.340 0.000 0.000 0.222 146 Q C 1.620 177.744 176.000 0.206 0.000 0.851 146 Q CA 0.101 55.980 55.803 0.126 0.000 0.945 146 Q CB 1.265 30.047 28.738 0.073 0.000 1.122 146 Q HN 0.226 nan 8.270 nan 0.000 0.508 147 L N -0.443 120.804 121.223 0.040 0.000 3.076 147 L HA 0.109 4.449 4.340 0.000 0.000 0.271 147 L C 1.945 178.528 176.870 -0.479 0.000 1.152 147 L CA 0.316 55.014 54.840 -0.237 0.000 0.996 147 L CB 0.382 42.309 42.059 -0.220 0.000 1.453 147 L HN 0.071 nan 8.230 nan 0.000 0.571 148 S N 0.867 116.459 115.700 -0.180 0.000 2.440 148 S HA -0.210 4.260 4.470 0.000 0.000 0.240 148 S C 1.768 176.275 174.600 -0.154 0.000 1.014 148 S CA 1.114 59.224 58.200 -0.150 0.000 0.980 148 S CB -0.720 62.462 63.200 -0.030 0.000 0.775 148 S HN 0.682 nan 8.310 nan 0.000 0.499 149 W N 1.131 122.407 121.300 -0.039 0.000 2.374 149 W HA 0.056 4.716 4.660 0.000 0.000 0.288 149 W C 1.755 178.229 176.519 -0.075 0.000 1.218 149 W CA 0.280 57.603 57.345 -0.038 0.000 1.245 149 W CB -0.902 28.527 29.460 -0.052 0.000 1.126 149 W HN 0.350 nan 8.180 nan 0.000 0.545 150 I N 1.566 121.426 120.570 -1.184 0.000 3.001 150 I HA -0.200 3.970 4.170 0.000 0.000 0.268 150 I C 2.202 178.084 176.117 -0.391 0.000 1.267 150 I CA 0.958 61.572 61.300 -1.144 0.000 1.472 150 I CB -0.065 36.980 38.000 -1.593 0.000 1.089 150 I HN -0.166 nan 8.210 nan 0.000 0.468 151 S N 0.696 116.238 115.700 -0.264 0.000 2.453 151 S HA 0.040 4.510 4.470 0.000 0.000 0.231 151 S C 0.738 175.338 174.600 0.000 0.000 1.005 151 S CA 0.133 58.268 58.200 -0.108 0.000 0.949 151 S CB -0.138 63.009 63.200 -0.089 0.000 0.774 151 S HN 0.317 nan 8.310 nan 0.000 0.510 152 R N 1.548 122.090 120.500 0.070 0.000 2.697 152 R HA 0.036 4.376 4.340 0.000 0.000 0.265 152 R C 1.341 177.714 176.300 0.122 0.000 1.009 152 R CA 0.285 56.460 56.100 0.125 0.000 1.099 152 R CB -0.567 29.861 30.300 0.214 0.000 0.965 152 R HN 0.109 nan 8.270 nan 0.000 0.428 153 T N 2.466 117.069 114.554 0.080 0.000 2.788 153 T HA -0.114 4.236 4.350 0.000 0.000 0.268 153 T C 1.630 176.364 174.700 0.057 0.000 1.044 153 T CA 1.315 63.451 62.100 0.060 0.000 1.139 153 T CB -0.021 68.870 68.868 0.039 0.000 0.867 153 T HN 0.461 nan 8.240 nan 0.000 0.454 154 R N 0.282 120.809 120.500 0.045 0.000 2.355 154 R HA -0.041 4.299 4.340 0.000 0.000 0.219 154 R C 1.505 177.727 176.300 -0.129 0.000 1.107 154 R CA 0.750 56.831 56.100 -0.033 0.000 1.021 154 R CB -0.126 30.141 30.300 -0.055 0.000 0.852 154 R HN 0.467 nan 8.270 nan 0.000 0.475 155 H N -0.006 119.114 119.070 0.085 0.000 2.549 155 H HA 0.182 4.738 4.556 0.000 0.000 0.279 155 H C -0.002 175.371 175.328 0.074 0.000 1.018 155 H CA -0.125 55.983 56.048 0.100 0.000 1.175 155 H CB 0.384 30.227 29.762 0.134 0.000 1.485 155 H HN 0.004 nan 8.280 nan 0.000 0.543 156 R N 1.050 121.625 120.500 0.124 0.000 2.538 156 R HA -0.008 4.332 4.340 0.000 0.000 0.282 156 R C 0.622 177.006 176.300 0.140 0.000 1.009 156 R CA 0.011 56.179 56.100 0.113 0.000 1.063 156 R CB 0.472 30.819 30.300 0.079 0.000 0.945 156 R HN 0.260 nan 8.270 nan 0.000 0.414 157 L N 2.357 123.688 121.223 0.181 0.000 3.717 157 L HA -0.359 3.981 4.340 0.000 0.000 0.414 157 L C 1.534 178.514 176.870 0.184 0.000 1.228 157 L CA 0.467 55.475 54.840 0.281 0.000 0.918 157 L CB -1.390 40.911 42.059 0.404 0.000 1.865 157 L HN 0.786 nan 8.230 nan 0.000 0.922 158 R N -0.025 120.555 120.500 0.133 0.000 2.168 158 R HA -0.285 4.055 4.340 0.000 0.000 0.242 158 R C 2.163 178.465 176.300 0.004 0.000 1.123 158 R CA 2.384 58.558 56.100 0.123 0.000 0.928 158 R CB -1.163 29.270 30.300 0.220 0.000 0.873 158 R HN 0.739 nan 8.270 nan 0.000 0.434 159 T N 0.110 114.574 114.554 -0.150 0.000 2.653 159 T HA -0.215 4.135 4.350 0.000 0.000 0.268 159 T C 1.812 176.339 174.700 -0.288 0.000 1.035 159 T CA 1.804 63.723 62.100 -0.300 0.000 1.154 159 T CB -0.806 67.728 68.868 -0.556 0.000 0.862 159 T HN 0.268 nan 8.240 nan 0.000 0.441 160 F N 1.792 121.759 119.950 0.028 0.000 2.583 160 F HA 0.166 4.693 4.527 0.000 0.000 0.297 160 F C 2.614 178.423 175.800 0.015 0.000 1.131 160 F CA 0.390 58.401 58.000 0.018 0.000 1.467 160 F CB -0.367 38.642 39.000 0.016 0.000 1.097 160 F HN 0.065 nan 8.300 nan 0.000 0.586 161 R N -0.324 120.254 120.500 0.130 0.000 2.437 161 R HA 0.253 4.593 4.340 0.000 0.000 0.257 161 R C 1.362 177.689 176.300 0.044 0.000 0.927 161 R CA 0.496 56.648 56.100 0.087 0.000 1.078 161 R CB 0.574 30.919 30.300 0.075 0.000 1.161 161 R HN 0.245 nan 8.270 nan 0.000 0.529 162 G N 1.512 110.325 108.800 0.022 0.000 2.153 162 G HA2 -0.262 3.698 3.960 0.000 0.000 0.252 162 G HA3 -0.262 3.698 3.960 0.000 0.000 0.252 162 G C 0.609 175.517 174.900 0.013 0.000 0.994 162 G CA -0.004 45.099 45.100 0.006 0.000 0.698 162 G HN 0.282 nan 8.290 nan 0.000 0.521 163 L N 0.211 121.453 121.223 0.030 0.000 2.610 163 L HA 0.093 4.433 4.340 0.000 0.000 0.232 163 L C 1.997 178.907 176.870 0.067 0.000 1.149 163 L CA 0.732 55.609 54.840 0.061 0.000 0.872 163 L CB -0.451 41.673 42.059 0.108 0.000 0.992 163 L HN 0.335 nan 8.230 nan 0.000 0.447 164 T N -0.647 113.924 114.554 0.030 0.000 2.698 164 T HA 0.036 4.386 4.350 0.000 0.000 0.295 164 T C 1.502 176.209 174.700 0.012 0.000 1.007 164 T CA 0.394 62.507 62.100 0.020 0.000 0.980 164 T CB 1.253 70.107 68.868 -0.025 0.000 1.036 164 T HN 0.375 nan 8.240 nan 0.000 0.526 165 S N 1.427 117.133 115.700 0.010 0.000 2.380 165 S HA -0.136 4.334 4.470 0.000 0.000 0.217 165 S C 2.368 176.968 174.600 0.000 0.000 1.036 165 S CA 1.090 59.294 58.200 0.007 0.000 1.050 165 S CB -1.237 61.973 63.200 0.017 0.000 1.016 165 S HN 0.805 nan 8.310 nan 0.000 0.419 166 A N 2.091 124.906 122.820 -0.008 0.000 2.024 166 A HA 0.158 4.478 4.320 0.000 0.000 0.220 166 A C 2.312 179.886 177.584 -0.016 0.000 1.164 166 A CA 1.760 53.789 52.037 -0.013 0.000 0.643 166 A CB -1.844 17.134 19.000 -0.036 0.000 0.806 166 A HN 0.711 nan 8.150 nan 0.000 0.451 167 G N -0.258 108.530 108.800 -0.020 0.000 2.511 167 G HA2 -0.271 3.689 3.960 0.000 0.000 0.216 167 G HA3 -0.271 3.689 3.960 0.000 0.000 0.216 167 G C 1.733 176.630 174.900 -0.005 0.000 1.218 167 G CA 1.061 46.151 45.100 -0.015 0.000 0.788 167 G HN 0.551 nan 8.290 nan 0.000 0.560 168 R N -0.009 120.490 120.500 -0.001 0.000 2.091 168 R HA 0.001 4.341 4.340 0.000 0.000 0.238 168 R C 2.899 179.199 176.300 -0.000 0.000 1.136 168 R CA 1.345 57.445 56.100 -0.000 0.000 0.959 168 R CB -0.269 30.029 30.300 -0.002 0.000 0.856 168 R HN 0.287 nan 8.270 nan 0.000 0.437 169 R N -0.163 120.337 120.500 0.001 0.000 2.083 169 R HA -0.198 4.142 4.340 0.000 0.000 0.237 169 R C 2.582 178.885 176.300 0.005 0.000 1.137 169 R CA 1.676 57.778 56.100 0.004 0.000 0.951 169 R CB -0.933 29.372 30.300 0.008 0.000 0.851 169 R HN 0.363 nan 8.270 nan 0.000 0.434 170 C N 1.054 120.356 119.300 0.002 0.000 2.419 170 C HA -0.017 4.443 4.460 0.000 0.000 0.281 170 C C 2.244 177.236 174.990 0.004 0.000 1.336 170 C CA 0.514 59.534 59.018 0.003 0.000 1.770 170 C CB -0.876 26.863 27.740 -0.003 0.000 1.929 170 C HN 0.337 nan 8.230 nan 0.000 0.509 171 R N 0.055 120.557 120.500 0.003 0.000 2.313 171 R HA 0.148 4.488 4.340 0.000 0.000 0.199 171 R C 1.715 178.017 176.300 0.004 0.000 0.958 171 R CA 0.757 56.859 56.100 0.004 0.000 1.047 171 R CB -0.327 29.975 30.300 0.003 0.000 0.955 171 R HN 0.723 nan 8.270 nan 0.000 0.481 172 G N 0.898 109.701 108.800 0.004 0.000 2.143 172 G HA2 -0.257 3.703 3.960 0.000 0.000 0.249 172 G HA3 -0.257 3.703 3.960 0.000 0.000 0.249 172 G C 0.495 175.396 174.900 0.002 0.000 0.981 172 G CA -0.095 45.007 45.100 0.004 0.000 0.665 172 G HN 0.316 nan 8.290 nan 0.000 0.528 173 L N -0.415 120.808 121.223 0.001 0.000 2.627 173 L HA 0.246 4.586 4.340 0.000 0.000 0.232 173 L C 2.711 179.579 176.870 -0.003 0.000 1.150 173 L CA 0.005 54.844 54.840 -0.002 0.000 0.917 173 L CB -0.221 41.836 42.059 -0.003 0.000 1.104 173 L HN 0.225 nan 8.230 nan 0.000 0.445 174 R N 0.622 121.122 120.500 -0.001 0.000 2.075 174 R HA -0.048 4.292 4.340 0.000 0.000 0.230 174 R C 1.273 177.571 176.300 -0.002 0.000 1.140 174 R CA 1.103 57.202 56.100 -0.001 0.000 0.928 174 R CB -0.541 29.761 30.300 0.002 0.000 0.834 174 R HN 0.373 nan 8.270 nan 0.000 0.429 175 G N 0.046 108.846 108.800 -0.001 0.000 2.442 175 G HA2 -0.006 3.954 3.960 0.000 0.000 0.249 175 G HA3 -0.006 3.954 3.960 0.000 0.000 0.249 175 G C 0.020 174.918 174.900 -0.003 0.000 1.263 175 G CA -0.365 44.734 45.100 -0.002 0.000 0.846 175 G HN 0.349 nan 8.290 nan 0.000 0.555 176 Q N 0.975 120.773 119.800 -0.004 0.000 2.356 176 Q HA 0.174 4.514 4.340 0.000 0.000 0.205 176 Q C 1.465 177.463 176.000 -0.004 0.000 0.901 176 Q CA 0.289 56.089 55.803 -0.005 0.000 0.938 176 Q CB 0.926 29.660 28.738 -0.006 0.000 1.081 176 Q HN 0.629 nan 8.270 nan 0.000 0.517 177 G N 0.660 109.458 108.800 -0.003 0.000 3.039 177 G HA2 0.183 4.143 3.960 0.000 0.000 0.159 177 G HA3 0.183 4.143 3.960 0.000 0.000 0.159 177 G C -0.791 174.108 174.900 -0.001 0.000 1.284 177 G CA -0.648 44.450 45.100 -0.002 0.000 0.996 177 G HN -0.017 nan 8.290 nan 0.000 0.592 178 K N 0.010 120.409 120.400 -0.000 0.000 2.604 178 K HA 0.140 4.460 4.320 0.000 0.000 0.278 178 K C 1.273 177.873 176.600 0.001 0.000 0.975 178 K CA 1.561 57.848 56.287 0.000 0.000 1.066 178 K CB -0.259 32.241 32.500 0.001 0.000 0.840 178 K HN 1.361 nan 8.250 nan 0.000 0.491 179 G N 1.588 110.388 108.800 0.001 0.000 2.241 179 G HA2 -0.307 3.653 3.960 0.000 0.000 0.244 179 G HA3 -0.307 3.653 3.960 0.000 0.000 0.244 179 G C 0.355 175.256 174.900 0.001 0.000 0.998 179 G CA 0.544 45.645 45.100 0.002 0.000 0.621 179 G HN 0.836 nan 8.290 nan 0.000 0.519 180 S N 0.123 115.824 115.700 0.000 0.000 2.573 180 S HA 0.487 4.957 4.470 0.000 0.000 0.244 180 S C 1.155 175.754 174.600 -0.000 0.000 0.984 180 S CA 0.749 58.949 58.200 0.000 0.000 1.001 180 S CB 0.776 63.975 63.200 -0.001 0.000 0.788 180 S HN 0.369 nan 8.310 nan 0.000 0.456 181 E N 2.526 122.726 120.200 0.000 0.000 2.072 181 E HA -0.013 4.337 4.350 0.000 0.000 0.191 181 E C 1.463 178.063 176.600 -0.000 0.000 0.985 181 E CA 0.996 57.396 56.400 -0.000 0.000 0.801 181 E CB -0.002 29.698 29.700 -0.000 0.000 0.750 181 E HN 0.445 nan 8.360 nan 0.000 0.452 182 K N 0.063 120.463 120.400 0.001 0.000 2.410 182 K HA 0.186 4.506 4.320 0.000 0.000 0.200 182 K C 1.090 177.691 176.600 0.001 0.000 1.023 182 K CA 0.109 56.397 56.287 0.001 0.000 1.149 182 K CB 1.085 33.586 32.500 0.001 0.000 0.859 182 K HN 0.033 nan 8.250 nan 0.000 0.514 183 V N 0.422 120.337 119.914 0.001 0.000 2.599 183 V HA 0.060 4.180 4.120 0.000 0.000 0.237 183 V C 1.066 177.160 176.094 -0.000 0.000 1.081 183 V CA 0.335 62.636 62.300 0.001 0.000 1.107 183 V CB 0.113 31.936 31.823 0.001 0.000 0.808 183 V HN 0.193 nan 8.190 nan 0.000 0.486 184 R N 1.978 122.477 120.500 -0.001 0.000 2.490 184 R HA 0.182 4.522 4.340 0.000 0.000 0.278 184 R C -1.699 174.600 176.300 -0.002 0.000 1.069 184 R CA -1.109 54.990 56.100 -0.002 0.000 1.080 184 R CB 1.138 31.435 30.300 -0.004 0.000 1.030 184 R HN 0.162 nan 8.270 nan 0.000 0.491 185 P HA 0.037 nan 4.420 nan 0.000 0.251 185 P C -0.818 176.480 177.300 -0.002 0.000 1.223 185 P CA 0.412 63.510 63.100 -0.003 0.000 0.796 185 P CB 0.585 32.283 31.700 -0.004 0.000 1.068 186 S N -1.792 113.907 115.700 -0.001 0.000 2.543 186 S HA 0.293 4.763 4.470 0.000 0.000 0.274 186 S C 0.502 175.103 174.600 0.002 0.000 1.149 186 S CA -0.798 57.403 58.200 0.001 0.000 0.866 186 S CB 0.567 63.767 63.200 0.001 0.000 1.111 186 S HN -0.154 nan 8.310 nan 0.000 0.457 187 L N 1.735 122.961 121.223 0.004 0.000 1.994 187 L HA 0.005 4.345 4.340 0.000 0.000 0.208 187 L C 3.012 179.885 176.870 0.004 0.000 1.071 187 L CA 1.687 56.529 54.840 0.004 0.000 0.745 187 L CB -0.442 41.620 42.059 0.006 0.000 0.892 187 L HN 0.878 nan 8.230 nan 0.000 0.431 188 R N -0.265 120.238 120.500 0.005 0.000 2.096 188 R HA -0.203 4.137 4.340 0.000 0.000 0.240 188 R C 2.284 178.585 176.300 0.003 0.000 1.139 188 R CA 1.874 57.977 56.100 0.005 0.000 0.952 188 R CB -0.437 29.867 30.300 0.006 0.000 0.854 188 R HN 0.241 nan 8.270 nan 0.000 0.436 189 V N 1.580 121.495 119.914 0.002 0.000 2.594 189 V HA -0.138 3.982 4.120 0.000 0.000 0.253 189 V C 0.769 176.864 176.094 0.001 0.000 1.069 189 V CA 1.688 63.988 62.300 0.001 0.000 1.082 189 V CB -0.365 31.458 31.823 0.000 0.000 0.680 189 V HN 0.392 nan 8.190 nan 0.000 0.469 190 N N 0.355 119.055 118.700 0.001 0.000 2.327 190 N HA 0.169 4.909 4.740 0.000 0.000 0.231 190 N C 1.317 176.827 175.510 0.001 0.000 1.130 190 N CA 0.837 53.887 53.050 0.001 0.000 0.845 190 N CB 0.454 38.941 38.487 0.001 0.000 1.073 190 N HN 0.629 nan 8.380 nan 0.000 0.496 191 G N 1.181 109.982 108.800 0.001 0.000 2.180 191 G HA2 -0.324 3.636 3.960 0.000 0.000 0.263 191 G HA3 -0.324 3.636 3.960 0.000 0.000 0.263 191 G C 0.425 175.327 174.900 0.002 0.000 0.989 191 G CA 0.594 45.694 45.100 0.001 0.000 0.692 191 G HN 0.842 nan 8.290 nan 0.000 0.526 192 A N -1.693 121.129 122.820 0.003 0.000 2.546 192 A HA -0.062 4.258 4.320 0.000 0.000 0.295 192 A C 0.831 178.416 177.584 0.003 0.000 1.455 192 A CA 2.119 54.158 52.037 0.004 0.000 0.730 192 A CB -1.633 17.369 19.000 0.004 0.000 1.111 192 A HN 1.239 nan 8.150 nan 0.000 0.411 193 K N -0.795 119.607 120.400 0.003 0.000 2.646 193 K HA 0.546 4.866 4.320 0.000 0.000 0.206 193 K C 0.382 176.984 176.600 0.003 0.000 1.069 193 K CA 0.652 56.940 56.287 0.002 0.000 1.067 193 K CB 0.966 33.467 32.500 0.001 0.000 0.807 193 K HN 1.181 nan 8.250 nan 0.000 0.482 194 A N 0.000 122.822 122.820 0.003 0.000 2.254 194 A HA 0.000 4.320 4.320 0.000 0.000 0.244 194 A CA 0.000 52.039 52.037 0.004 0.000 0.836 194 A CB 0.000 19.002 19.000 0.004 0.000 0.831 194 A HN 0.000 nan 8.150 nan 0.000 0.486