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 1cpj_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPESFDAREQ WSNcPTIAQI RDQGScGSCW AFGAVEAMSD RIcIHTNGRV DATA SEQUENCE NVEVSAEDLL TccGIQcGDG cNGGYPSGAW NFWTRKGLVS GGVYNSHIGc DATA SEQUENCE LPYTIPPcEH HVNGARPPcT GEGDTPKcNK McEAGYSTSY KEDKHYGYTS DATA SEQUENCE YSVSDSEKEI MAEIYKNGPV EGAFTVFSDF LTYKSGVYKH EAGDVMGGHA DATA SEQUENCE IRILGWGIEN GVPYWLVANS WNADWGDNGF FKILRGENHC GIESEIVAGI DATA SEQUENCE PRT 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.869 176.870 -0.002 0.000 1.165 1 L CA 0.000 54.734 54.840 -0.177 0.000 0.813 1 L CB 0.000 41.940 42.059 -0.199 0.000 0.961 2 P HA 0.286 nan 4.420 nan 0.000 0.272 2 P C -0.062 177.425 177.300 0.312 0.000 1.240 2 P CA -0.225 62.981 63.100 0.177 0.000 0.791 2 P CB 0.850 32.665 31.700 0.191 0.000 0.978 3 E N -0.328 119.983 120.200 0.185 0.000 2.347 3 E HA 0.001 4.351 4.350 0.000 0.000 0.196 3 E C 0.431 177.160 176.600 0.214 0.000 1.008 3 E CA 0.623 57.125 56.400 0.171 0.000 0.852 3 E CB -0.048 29.692 29.700 0.065 0.000 0.783 3 E HN 0.564 nan 8.360 nan 0.000 0.505 4 S N -1.036 114.722 115.700 0.097 0.000 2.625 4 S HA 0.675 5.145 4.470 0.000 0.000 0.271 4 S C -1.254 173.096 174.600 -0.416 0.000 1.161 4 S CA -1.115 56.967 58.200 -0.197 0.000 0.820 4 S CB 1.551 64.677 63.200 -0.123 0.000 1.137 4 S HN 0.070 nan 8.310 nan 0.000 0.470 5 F N 0.816 120.193 119.950 -0.954 0.000 2.635 5 F HA 0.627 5.154 4.527 -0.000 0.000 0.314 5 F C -2.212 173.278 175.800 -0.517 0.000 1.119 5 F CA -0.354 57.130 58.000 -0.860 0.000 1.000 5 F CB 1.862 39.903 39.000 -1.598 0.000 1.278 5 F HN 0.758 nan 8.300 nan 0.000 0.446 6 D N 3.602 123.300 120.400 -1.170 0.000 2.757 6 D HA 0.512 5.152 4.640 0.000 0.000 0.249 6 D C 0.361 176.100 176.300 -0.935 0.000 1.168 6 D CA 0.084 53.618 54.000 -0.776 0.000 0.870 6 D CB 2.390 42.930 40.800 -0.434 0.000 1.411 6 D HN 0.737 nan 8.370 nan 0.000 0.525 7 A N 4.221 126.826 122.820 -0.358 0.000 2.019 7 A HA -0.164 4.156 4.320 0.000 0.000 0.219 7 A C 1.890 179.576 177.584 0.171 0.000 1.164 7 A CA 1.216 53.370 52.037 0.196 0.000 0.644 7 A CB -0.088 19.151 19.000 0.399 0.000 0.805 7 A HN 0.628 nan 8.150 nan 0.000 0.449 8 R N -0.407 120.071 120.500 -0.036 0.000 2.062 8 R HA -0.033 4.307 4.340 0.000 0.000 0.226 8 R C 2.082 178.344 176.300 -0.063 0.000 1.125 8 R CA 1.285 57.380 56.100 -0.009 0.000 0.966 8 R CB -0.325 29.943 30.300 -0.053 0.000 0.861 8 R HN 0.637 nan 8.270 nan 0.000 0.433 9 E N 0.892 120.983 120.200 -0.182 0.000 2.031 9 E HA -0.268 4.082 4.350 0.000 0.000 0.193 9 E C 2.092 178.538 176.600 -0.256 0.000 0.994 9 E CA 1.223 57.497 56.400 -0.210 0.000 0.800 9 E CB -0.055 29.484 29.700 -0.268 0.000 0.752 9 E HN 0.134 nan 8.360 nan 0.000 0.447 10 Q N -0.077 119.454 119.800 -0.448 0.000 2.135 10 Q HA -0.151 4.189 4.340 0.000 0.000 0.204 10 Q C 0.136 175.808 176.000 -0.547 0.000 0.981 10 Q CA 1.273 56.674 55.803 -0.670 0.000 0.856 10 Q CB 0.125 28.148 28.738 -1.192 0.000 0.902 10 Q HN 0.335 nan 8.270 nan 0.000 0.425 11 W N 0.237 121.489 121.300 -0.081 0.000 1.759 11 W HA 0.320 4.980 4.660 0.000 0.000 0.291 11 W C 0.885 177.382 176.519 -0.035 0.000 0.855 11 W CA 0.183 57.508 57.345 -0.034 0.000 2.167 11 W CB -0.168 29.292 29.460 0.001 0.000 2.351 11 W HN 0.276 nan 8.180 nan 0.000 0.423 12 S N -0.047 115.718 115.700 0.109 0.000 2.419 12 S HA -0.285 4.185 4.470 0.000 0.000 0.233 12 S C 1.430 176.071 174.600 0.068 0.000 1.016 12 S CA 1.806 60.041 58.200 0.059 0.000 0.974 12 S CB -0.440 62.764 63.200 0.007 0.000 0.786 12 S HN 0.534 nan 8.310 nan 0.000 0.492 13 N N -0.046 118.704 118.700 0.083 0.000 2.453 13 N HA -0.017 4.723 4.740 0.000 0.000 0.183 13 N C -0.028 175.522 175.510 0.067 0.000 1.041 13 N CA 0.788 53.879 53.050 0.069 0.000 0.900 13 N CB -0.606 37.924 38.487 0.071 0.000 0.961 13 N HN 0.299 nan 8.380 nan 0.000 0.443 14 c N 2.018 120.669 118.600 0.086 0.000 2.281 14 c HA 0.319 4.889 4.570 0.000 0.000 0.336 14 c C -0.876 173.242 174.090 0.047 0.000 1.217 14 c CA -1.286 55.076 56.329 0.055 0.000 1.730 14 c CB 0.993 43.530 42.510 0.045 0.000 2.338 14 c HN 0.431 nan 8.230 nan 0.000 0.521 15 P HA -0.072 nan 4.420 nan 0.000 0.219 15 P C 1.621 178.941 177.300 0.033 0.000 1.154 15 P CA 1.697 64.818 63.100 0.035 0.000 0.826 15 P CB -0.224 31.493 31.700 0.028 0.000 0.795 16 T N -1.425 113.135 114.554 0.009 0.000 2.802 16 T HA -0.172 4.178 4.350 0.000 0.000 0.269 16 T C 1.914 176.626 174.700 0.020 0.000 1.062 16 T CA 1.107 63.204 62.100 -0.005 0.000 1.133 16 T CB -1.391 67.446 68.868 -0.051 0.000 0.852 16 T HN 0.050 nan 8.240 nan 0.000 0.485 17 I N 1.444 122.037 120.570 0.038 0.000 2.315 17 I HA -0.021 4.149 4.170 0.000 0.000 0.248 17 I C 3.071 179.271 176.117 0.139 0.000 1.117 17 I CA 1.204 62.547 61.300 0.072 0.000 1.404 17 I CB -0.541 37.507 38.000 0.080 0.000 1.071 17 I HN 0.365 nan 8.210 nan 0.000 0.419 18 A N -0.177 122.725 122.820 0.138 0.000 2.208 18 A HA -0.058 4.262 4.320 0.000 0.000 0.209 18 A C 1.359 179.095 177.584 0.253 0.000 1.161 18 A CA 0.088 52.259 52.037 0.223 0.000 0.782 18 A CB -0.364 18.720 19.000 0.140 0.000 0.816 18 A HN 0.444 nan 8.150 nan 0.000 0.477 19 Q N 0.401 120.279 119.800 0.129 0.000 2.373 19 Q HA 0.339 4.679 4.340 0.000 0.000 0.255 19 Q C -1.118 174.872 176.000 -0.017 0.000 0.980 19 Q CA 0.108 55.946 55.803 0.058 0.000 0.882 19 Q CB 0.415 29.166 28.738 0.023 0.000 1.249 19 Q HN 0.299 nan 8.270 nan 0.000 0.438 20 I N 4.071 124.595 120.570 -0.076 0.000 2.545 20 I HA 0.439 4.609 4.170 0.000 0.000 0.292 20 I C -0.070 175.996 176.117 -0.084 0.000 1.040 20 I CA -0.520 60.679 61.300 -0.168 0.000 1.068 20 I CB 1.630 39.469 38.000 -0.269 0.000 1.251 20 I HN 0.788 nan 8.210 nan 0.000 0.424 21 R N 2.953 123.396 120.500 -0.095 0.000 2.943 21 R HA 0.625 4.965 4.340 0.000 0.000 0.246 21 R C -1.174 175.008 176.300 -0.196 0.000 1.201 21 R CA -0.905 55.148 56.100 -0.079 0.000 1.056 21 R CB 1.574 31.892 30.300 0.031 0.000 1.243 21 R HN 0.391 nan 8.270 nan 0.000 0.498 22 D N 0.886 121.138 120.400 -0.247 0.000 2.620 22 D HA 0.059 4.699 4.640 0.000 0.000 0.252 22 D C 0.360 176.367 176.300 -0.490 0.000 1.207 22 D CA -0.365 53.461 54.000 -0.290 0.000 0.884 22 D CB 1.737 42.499 40.800 -0.063 0.000 1.262 22 D HN 0.581 nan 8.370 nan 0.000 0.552 23 Q N 2.708 122.053 119.800 -0.759 0.000 2.436 23 Q HA 0.203 4.543 4.340 0.000 0.000 0.209 23 Q C 1.120 177.127 176.000 0.012 0.000 0.965 23 Q CA 0.515 55.886 55.803 -0.721 0.000 0.910 23 Q CB 0.125 28.490 28.738 -0.621 0.000 0.980 23 Q HN 0.563 nan 8.270 nan 0.000 0.491 24 G N 1.296 110.132 108.800 0.059 0.000 2.539 24 G HA2 -0.320 3.640 3.960 0.000 0.000 0.256 24 G HA3 -0.320 3.640 3.960 0.000 0.000 0.256 24 G C -0.373 174.534 174.900 0.012 0.000 1.233 24 G CA -0.050 45.078 45.100 0.047 0.000 0.936 24 G HN 0.301 nan 8.290 nan 0.000 0.571 25 S N -0.102 115.548 115.700 -0.082 0.000 3.940 25 S HA 0.494 4.964 4.470 0.000 0.000 0.210 25 S C -0.277 174.306 174.600 -0.029 0.000 1.419 25 S CA 0.567 58.706 58.200 -0.101 0.000 0.912 25 S CB -1.022 62.091 63.200 -0.146 0.000 1.489 25 S HN 1.731 nan 8.310 nan 0.000 0.469 26 c N 2.522 121.143 118.600 0.034 0.000 3.094 26 c HA 0.597 5.167 4.570 0.000 0.000 0.414 26 c C 0.646 174.805 174.090 0.114 0.000 0.993 26 c CA -0.664 55.712 56.329 0.078 0.000 1.217 26 c CB 0.301 42.884 42.510 0.123 0.000 1.603 26 c HN 0.688 nan 8.230 nan 0.000 0.564 27 G N 4.182 113.057 108.800 0.126 0.000 3.003 27 G HA2 0.342 4.302 3.960 0.000 0.000 0.266 27 G HA3 0.342 4.302 3.960 0.000 0.000 0.266 27 G C 0.764 175.780 174.900 0.193 0.000 0.755 27 G CA 0.477 45.679 45.100 0.170 0.000 2.061 27 G HN 1.358 nan 8.290 nan 0.000 0.599 28 S N -0.884 114.871 115.700 0.091 0.000 2.575 28 S HA -0.033 4.437 4.470 0.000 0.000 0.237 28 S C 2.060 176.568 174.600 -0.152 0.000 0.975 28 S CA 0.134 58.225 58.200 -0.182 0.000 0.960 28 S CB -0.662 62.525 63.200 -0.022 0.000 0.822 28 S HN 0.714 nan 8.310 nan 0.000 0.472 29 C N 1.113 120.443 119.300 0.049 0.000 2.403 29 C HA -0.063 4.397 4.460 0.000 0.000 0.282 29 C C 2.632 177.634 174.990 0.019 0.000 1.297 29 C CA 0.275 59.322 59.018 0.048 0.000 1.785 29 C CB -2.112 25.677 27.740 0.082 0.000 1.963 29 C HN 0.905 nan 8.230 nan 0.000 0.507 30 W N 2.660 123.967 121.300 0.012 0.000 2.358 30 W HA -0.003 4.658 4.660 0.000 0.000 0.303 30 W C 2.194 178.679 176.519 -0.056 0.000 1.208 30 W CA 1.303 58.634 57.345 -0.024 0.000 1.274 30 W CB -1.447 27.980 29.460 -0.055 0.000 1.138 30 W HN 0.406 nan 8.180 nan 0.000 0.515 31 A N 0.620 122.855 122.820 -0.976 0.000 1.929 31 A HA -0.039 4.281 4.320 0.000 0.000 0.216 31 A C 1.887 179.014 177.584 -0.762 0.000 1.176 31 A CA 1.284 52.659 52.037 -1.104 0.000 0.628 31 A CB -1.265 16.789 19.000 -1.576 0.000 0.816 31 A HN 0.221 nan 8.150 nan 0.000 0.444 32 F N 0.318 119.971 119.950 -0.495 0.000 2.098 32 F HA 0.041 4.568 4.527 -0.000 0.000 0.294 32 F C 2.719 178.346 175.800 -0.288 0.000 1.107 32 F CA 1.249 59.018 58.000 -0.386 0.000 1.234 32 F CB -0.981 37.811 39.000 -0.346 0.000 1.002 32 F HN 0.273 nan 8.300 nan 0.000 0.472 33 G N -0.340 108.420 108.800 -0.068 0.000 2.503 33 G HA2 -0.297 3.663 3.960 0.000 0.000 0.221 33 G HA3 -0.297 3.663 3.960 0.000 0.000 0.221 33 G C 1.822 176.690 174.900 -0.054 0.000 1.131 33 G CA 1.160 46.233 45.100 -0.043 0.000 0.756 33 G HN 0.492 nan 8.290 nan 0.000 0.572 34 A N 0.472 123.203 122.820 -0.148 0.000 1.832 34 A HA 0.090 4.410 4.320 0.000 0.000 0.214 34 A C 2.762 179.944 177.584 -0.670 0.000 1.204 34 A CA 2.776 54.579 52.037 -0.391 0.000 0.606 34 A CB -1.068 17.601 19.000 -0.551 0.000 0.849 34 A HN 0.960 nan 8.150 nan 0.000 0.445 35 V N -1.341 118.188 119.914 -0.643 0.000 2.392 35 V HA -0.289 3.831 4.120 0.000 0.000 0.249 35 V C 1.901 177.706 176.094 -0.482 0.000 1.059 35 V CA 2.580 64.494 62.300 -0.643 0.000 1.051 35 V CB -1.289 30.154 31.823 -0.633 0.000 0.658 35 V HN 0.619 nan 8.190 nan 0.000 0.455 36 E N 1.483 121.473 120.200 -0.350 0.000 2.033 36 E HA -0.198 4.152 4.350 0.000 0.000 0.199 36 E C 2.406 178.893 176.600 -0.188 0.000 1.011 36 E CA 1.904 58.177 56.400 -0.212 0.000 0.815 36 E CB -0.551 29.079 29.700 -0.116 0.000 0.755 36 E HN 0.727 nan 8.360 nan 0.000 0.451 37 A N 0.546 123.275 122.820 -0.152 0.000 1.929 37 A HA -0.154 4.166 4.320 0.000 0.000 0.216 37 A C 2.142 179.640 177.584 -0.143 0.000 1.176 37 A CA 1.261 53.272 52.037 -0.044 0.000 0.628 37 A CB -0.442 18.666 19.000 0.181 0.000 0.816 37 A HN 0.137 nan 8.150 nan 0.000 0.444 38 M N -0.047 119.264 119.600 -0.481 0.000 2.082 38 M HA -0.190 4.290 4.480 0.000 0.000 0.258 38 M C 2.442 178.505 176.300 -0.395 0.000 1.069 38 M CA 1.999 56.872 55.300 -0.712 0.000 1.102 38 M CB -0.468 31.311 32.600 -1.369 0.000 1.336 38 M HN 0.423 nan 8.290 nan 0.000 0.404 39 S N 0.540 116.026 115.700 -0.356 0.000 2.359 39 S HA -0.186 4.284 4.470 0.000 0.000 0.223 39 S C 1.463 175.965 174.600 -0.164 0.000 1.039 39 S CA 1.689 59.742 58.200 -0.244 0.000 1.042 39 S CB -0.706 62.363 63.200 -0.218 0.000 0.915 39 S HN 0.452 nan 8.310 nan 0.000 0.439 40 D N 0.967 121.280 120.400 -0.145 0.000 2.133 40 D HA -0.109 4.531 4.640 0.000 0.000 0.195 40 D C 2.127 178.332 176.300 -0.159 0.000 0.997 40 D CA 1.177 55.099 54.000 -0.131 0.000 0.840 40 D CB -0.236 40.497 40.800 -0.111 0.000 0.947 40 D HN 0.374 nan 8.370 nan 0.000 0.452 41 R N -0.134 120.298 120.500 -0.114 0.000 2.080 41 R HA 0.143 4.483 4.340 0.000 0.000 0.222 41 R C 2.633 178.954 176.300 0.036 0.000 1.107 41 R CA 0.229 56.298 56.100 -0.051 0.000 0.980 41 R CB -0.118 30.215 30.300 0.055 0.000 0.879 41 R HN 0.184 nan 8.270 nan 0.000 0.439 42 I N 0.393 120.988 120.570 0.042 0.000 2.113 42 I HA -0.456 3.714 4.170 0.000 0.000 0.242 42 I C 2.737 178.893 176.117 0.065 0.000 1.064 42 I CA 1.282 62.634 61.300 0.087 0.000 1.320 42 I CB -0.510 37.494 38.000 0.007 0.000 1.028 42 I HN 0.339 nan 8.210 nan 0.000 0.406 43 c N 1.327 119.921 118.600 -0.011 0.000 2.413 43 c HA -0.175 4.395 4.570 0.000 0.000 0.277 43 c C 2.785 176.862 174.090 -0.021 0.000 1.228 43 c CA 0.970 57.289 56.329 -0.017 0.000 1.731 43 c CB -0.906 41.578 42.510 -0.044 0.000 2.042 43 c HN 0.403 nan 8.230 nan 0.000 0.468 44 I N -0.252 120.253 120.570 -0.107 0.000 2.286 44 I HA -0.198 3.972 4.170 0.000 0.000 0.248 44 I C 2.401 178.511 176.117 -0.011 0.000 1.115 44 I CA 2.013 63.193 61.300 -0.200 0.000 1.392 44 I CB -0.672 36.991 38.000 -0.562 0.000 1.065 44 I HN 0.489 nan 8.210 nan 0.000 0.418 45 H N 0.653 119.704 119.070 -0.032 0.000 2.521 45 H HA -0.086 4.470 4.556 0.000 0.000 0.286 45 H C 1.709 177.060 175.328 0.038 0.000 1.034 45 H CA 1.727 57.791 56.048 0.028 0.000 1.278 45 H CB 0.086 29.884 29.762 0.060 0.000 1.386 45 H HN 0.356 nan 8.280 nan 0.000 0.567 46 T N -4.021 110.549 114.554 0.027 0.000 3.200 46 T HA 0.150 4.500 4.350 0.000 0.000 0.284 46 T C 0.321 175.029 174.700 0.014 0.000 1.009 46 T CA -0.002 62.103 62.100 0.008 0.000 0.907 46 T CB -0.502 68.403 68.868 0.061 0.000 1.120 46 T HN 0.356 nan 8.240 nan 0.000 0.534 47 N N 1.274 119.989 118.700 0.025 0.000 2.693 47 N HA -0.201 4.539 4.740 0.000 0.000 0.249 47 N C 1.204 176.747 175.510 0.054 0.000 1.119 47 N CA 1.276 54.358 53.050 0.053 0.000 0.717 47 N CB -1.438 37.072 38.487 0.038 0.000 1.071 47 N HN 0.928 nan 8.380 nan 0.000 0.555 48 G N -1.361 107.468 108.800 0.048 0.000 2.284 48 G HA2 -0.397 3.563 3.960 0.000 0.000 0.230 48 G HA3 -0.397 3.563 3.960 0.000 0.000 0.230 48 G C 1.106 176.028 174.900 0.037 0.000 1.021 48 G CA 0.463 45.589 45.100 0.043 0.000 0.619 48 G HN 0.324 nan 8.290 nan 0.000 0.510 49 R N 0.547 121.069 120.500 0.036 0.000 2.119 49 R HA 0.079 4.419 4.340 0.000 0.000 0.246 49 R C 1.365 177.691 176.300 0.043 0.000 1.146 49 R CA 1.589 57.711 56.100 0.037 0.000 0.962 49 R CB -0.781 29.540 30.300 0.034 0.000 0.863 49 R HN 0.607 nan 8.270 nan 0.000 0.442 50 V N 1.079 121.022 119.914 0.048 0.000 2.435 50 V HA 0.353 4.473 4.120 0.000 0.000 0.290 50 V C -0.200 175.905 176.094 0.019 0.000 1.030 50 V CA -0.893 61.437 62.300 0.050 0.000 0.881 50 V CB 1.755 33.624 31.823 0.077 0.000 0.983 50 V HN 0.188 nan 8.190 nan 0.000 0.445 51 N N 3.519 122.223 118.700 0.006 0.000 2.725 51 N HA 0.324 5.064 4.740 0.000 0.000 0.248 51 N C -1.090 174.396 175.510 -0.041 0.000 1.402 51 N CA -0.032 53.009 53.050 -0.015 0.000 0.766 51 N CB 1.701 40.192 38.487 0.007 0.000 1.223 51 N HN 0.595 nan 8.380 nan 0.000 0.515 52 V N -0.828 119.020 119.914 -0.110 0.000 2.513 52 V HA 0.558 4.678 4.120 0.000 0.000 0.299 52 V C 0.448 176.435 176.094 -0.179 0.000 1.035 52 V CA -0.965 61.236 62.300 -0.164 0.000 0.889 52 V CB 2.110 33.708 31.823 -0.374 0.000 0.988 52 V HN 0.229 nan 8.190 nan 0.000 0.440 53 E N 2.666 122.781 120.200 -0.141 0.000 2.070 53 E HA 0.363 4.713 4.350 0.000 0.000 0.282 53 E C -0.507 175.968 176.600 -0.208 0.000 1.104 53 E CA -0.322 55.985 56.400 -0.155 0.000 0.876 53 E CB 1.340 30.978 29.700 -0.103 0.000 1.055 53 E HN 0.698 nan 8.360 nan 0.000 0.401 54 V N 3.304 123.054 119.914 -0.274 0.000 2.715 54 V HA -0.037 4.083 4.120 0.000 0.000 0.299 54 V C 0.611 176.529 176.094 -0.293 0.000 1.054 54 V CA -0.132 61.987 62.300 -0.300 0.000 1.077 54 V CB 1.489 33.075 31.823 -0.396 0.000 0.972 54 V HN 0.582 nan 8.190 nan 0.000 0.484 55 S N 3.521 119.076 115.700 -0.241 0.000 2.481 55 S HA 0.354 4.824 4.470 0.000 0.000 0.276 55 S C 1.183 175.582 174.600 -0.334 0.000 1.247 55 S CA -0.129 57.936 58.200 -0.226 0.000 1.053 55 S CB 1.035 64.157 63.200 -0.130 0.000 0.925 55 S HN 0.979 nan 8.310 nan 0.000 0.491 56 A N 4.206 126.744 122.820 -0.470 0.000 2.066 56 A HA 0.046 4.366 4.320 0.000 0.000 0.218 56 A C 1.909 179.253 177.584 -0.401 0.000 1.157 56 A CA 1.391 52.977 52.037 -0.752 0.000 0.670 56 A CB -0.587 17.496 19.000 -1.528 0.000 0.804 56 A HN 0.888 nan 8.150 nan 0.000 0.453 57 E N 0.518 120.653 120.200 -0.110 0.000 2.028 57 E HA -0.193 4.157 4.350 0.000 0.000 0.191 57 E C 1.689 178.290 176.600 0.003 0.000 0.988 57 E CA 1.467 57.910 56.400 0.072 0.000 0.799 57 E CB -0.236 29.538 29.700 0.124 0.000 0.755 57 E HN 0.469 nan 8.360 nan 0.000 0.447 58 D N -0.370 120.029 120.400 -0.002 0.000 2.103 58 D HA -0.198 4.442 4.640 0.000 0.000 0.190 58 D C 2.002 178.314 176.300 0.019 0.000 0.997 58 D CA 1.329 55.372 54.000 0.072 0.000 0.833 58 D CB -0.380 40.467 40.800 0.079 0.000 0.961 58 D HN 0.252 nan 8.370 nan 0.000 0.447 59 L N 0.076 121.246 121.223 -0.088 0.000 2.042 59 L HA -0.094 4.246 4.340 0.000 0.000 0.210 59 L C 2.349 179.117 176.870 -0.169 0.000 1.076 59 L CA 1.539 56.279 54.840 -0.166 0.000 0.749 59 L CB -0.742 41.165 42.059 -0.252 0.000 0.893 59 L HN 0.247 nan 8.230 nan 0.000 0.432 60 L N -1.096 119.996 121.223 -0.218 0.000 2.027 60 L HA -0.126 4.214 4.340 0.000 0.000 0.206 60 L C 2.447 179.344 176.870 0.046 0.000 1.074 60 L CA 2.451 57.216 54.840 -0.126 0.000 0.745 60 L CB -1.059 40.897 42.059 -0.173 0.000 0.898 60 L HN 0.557 nan 8.230 nan 0.000 0.433 61 T N -4.269 110.297 114.554 0.018 0.000 2.894 61 T HA -0.116 4.234 4.350 0.000 0.000 0.258 61 T C 1.839 176.548 174.700 0.015 0.000 1.043 61 T CA 1.126 63.247 62.100 0.034 0.000 1.141 61 T CB -1.273 67.617 68.868 0.037 0.000 0.873 61 T HN 0.420 nan 8.240 nan 0.000 0.449 62 c N 0.671 119.268 118.600 -0.005 0.000 2.673 62 c HA 0.353 4.923 4.570 0.000 0.000 0.264 62 c C 3.032 177.012 174.090 -0.184 0.000 1.304 62 c CA -0.628 55.709 56.329 0.013 0.000 1.727 62 c CB -1.736 40.900 42.510 0.210 0.000 1.932 62 c HN 0.817 nan 8.230 nan 0.000 0.563 63 c N 0.695 119.005 118.600 -0.482 0.000 2.462 63 c HA 0.397 4.967 4.570 0.000 0.000 0.278 63 c C 1.729 175.654 174.090 -0.276 0.000 1.253 63 c CA 1.914 57.715 56.329 -0.879 0.000 1.713 63 c CB -1.318 40.816 42.510 -0.625 0.000 2.049 63 c HN 0.773 nan 8.230 nan 0.000 0.477 64 G N -0.368 108.359 108.800 -0.122 0.000 2.418 64 G HA2 -0.150 3.810 3.960 0.000 0.000 0.206 64 G HA3 -0.150 3.810 3.960 0.000 0.000 0.206 64 G C 0.169 175.044 174.900 -0.041 0.000 1.202 64 G CA 0.095 45.174 45.100 -0.034 0.000 1.061 64 G HN 0.568 nan 8.290 nan 0.000 0.563 65 I N 1.102 121.666 120.570 -0.009 0.000 2.353 65 I HA 0.009 4.179 4.170 0.000 0.000 0.248 65 I C 2.859 178.973 176.117 -0.005 0.000 1.119 65 I CA 2.545 63.840 61.300 -0.009 0.000 1.417 65 I CB -0.391 37.616 38.000 0.011 0.000 1.078 65 I HN 0.721 nan 8.210 nan 0.000 0.421 66 Q N -0.201 119.608 119.800 0.015 0.000 2.156 66 Q HA -0.308 4.032 4.340 0.000 0.000 0.211 66 Q C 2.022 178.028 176.000 0.010 0.000 0.995 66 Q CA 2.575 58.400 55.803 0.036 0.000 0.877 66 Q CB -0.413 28.376 28.738 0.084 0.000 0.920 66 Q HN 0.592 nan 8.270 nan 0.000 0.416 67 c N 0.247 118.777 118.600 -0.116 0.000 2.576 67 c HA 0.378 4.949 4.570 0.000 0.000 0.267 67 c C 1.266 174.968 174.090 -0.648 0.000 1.364 67 c CA 0.252 56.344 56.329 -0.396 0.000 1.723 67 c CB -1.492 40.671 42.510 -0.578 0.000 1.778 67 c HN 0.868 nan 8.230 nan 0.000 0.572 68 G N 1.124 109.759 108.800 -0.276 0.000 2.481 68 G HA2 -0.208 3.752 3.960 0.000 0.000 0.230 68 G HA3 -0.208 3.752 3.960 0.000 0.000 0.230 68 G C -0.451 174.290 174.900 -0.266 0.000 1.210 68 G CA 0.302 45.201 45.100 -0.335 0.000 0.936 68 G HN 0.323 nan 8.290 nan 0.000 0.583 69 D N 0.809 121.043 120.400 -0.277 0.000 3.010 69 D HA 0.557 5.197 4.640 0.000 0.000 0.347 69 D C 1.318 177.611 176.300 -0.011 0.000 1.340 69 D CA 1.734 55.672 54.000 -0.104 0.000 0.858 69 D CB -0.267 40.494 40.800 -0.066 0.000 1.111 69 D HN 1.748 nan 8.370 nan 0.000 0.482 70 G N 0.347 109.193 108.800 0.077 0.000 2.651 70 G HA2 -0.434 3.526 3.960 0.000 0.000 0.315 70 G HA3 -0.434 3.526 3.960 0.000 0.000 0.315 70 G C 1.502 176.610 174.900 0.348 0.000 1.258 70 G CA 0.400 45.685 45.100 0.308 0.000 1.002 70 G HN 0.488 nan 8.290 nan 0.000 0.551 71 c N 1.237 119.959 118.600 0.203 0.000 2.466 71 c HA 0.108 4.678 4.570 0.000 0.000 0.283 71 c C 2.318 176.484 174.090 0.127 0.000 1.472 71 c CA 1.225 57.652 56.329 0.163 0.000 1.765 71 c CB -2.013 40.556 42.510 0.099 0.000 1.724 71 c HN 0.592 nan 8.230 nan 0.000 0.560 72 N N 0.172 118.932 118.700 0.100 0.000 2.336 72 N HA 0.368 5.108 4.740 0.000 0.000 0.189 72 N C 0.547 176.078 175.510 0.035 0.000 1.113 72 N CA 0.648 53.730 53.050 0.052 0.000 0.858 72 N CB 0.322 38.819 38.487 0.018 0.000 0.970 72 N HN 0.533 nan 8.380 nan 0.000 0.471 73 G N -1.354 107.500 108.800 0.089 0.000 2.406 73 G HA2 0.367 4.327 3.960 0.000 0.000 0.680 73 G HA3 0.367 4.327 3.960 0.000 0.000 0.680 73 G C -0.743 173.935 174.900 -0.369 0.000 1.338 73 G CA -0.700 44.404 45.100 0.007 0.000 0.941 73 G HN 0.371 nan 8.290 nan 0.000 0.633 74 G N -1.437 106.890 108.800 -0.788 0.000 2.600 74 G HA2 0.732 4.692 3.960 0.000 0.000 0.293 74 G HA3 0.732 4.692 3.960 0.000 0.000 0.293 74 G C -2.049 172.078 174.900 -1.288 0.000 1.408 74 G CA -0.632 43.448 45.100 -1.700 0.000 0.782 74 G HN 1.110 nan 8.290 nan 0.000 0.482 75 Y N 0.347 120.277 120.300 -0.615 0.000 2.338 75 Y HA 0.428 4.978 4.550 -0.000 0.000 0.328 75 Y C -1.626 174.250 175.900 -0.039 0.000 0.965 75 Y CA -2.292 55.681 58.100 -0.212 0.000 1.208 75 Y CB 2.109 40.474 38.460 -0.159 0.000 1.132 75 Y HN 0.274 nan 8.280 nan 0.000 0.469 76 P HA -0.291 nan 4.420 nan 0.000 0.219 76 P C 1.495 179.039 177.300 0.406 0.000 1.158 76 P CA 2.831 66.142 63.100 0.353 0.000 0.895 76 P CB 0.228 32.093 31.700 0.274 0.000 0.792 77 S N -1.515 114.349 115.700 0.273 0.000 2.402 77 S HA -0.063 4.407 4.470 0.000 0.000 0.229 77 S C 2.306 177.063 174.600 0.262 0.000 1.021 77 S CA 1.214 59.557 58.200 0.239 0.000 0.974 77 S CB -1.842 61.427 63.200 0.116 0.000 0.800 77 S HN 0.250 nan 8.310 nan 0.000 0.484 78 G N 1.797 110.726 108.800 0.215 0.000 2.422 78 G HA2 0.028 3.988 3.960 0.000 0.000 0.218 78 G HA3 0.028 3.988 3.960 0.000 0.000 0.218 78 G C 1.584 176.640 174.900 0.261 0.000 1.146 78 G CA 0.842 46.054 45.100 0.187 0.000 0.769 78 G HN 0.713 nan 8.290 nan 0.000 0.547 79 A N 0.579 123.582 122.820 0.305 0.000 1.841 79 A HA -0.094 4.226 4.320 0.000 0.000 0.216 79 A C 2.160 179.916 177.584 0.286 0.000 1.199 79 A CA 1.689 53.909 52.037 0.305 0.000 0.621 79 A CB -0.891 18.271 19.000 0.270 0.000 0.835 79 A HN 0.479 nan 8.150 nan 0.000 0.445 80 W N 0.239 121.679 121.300 0.234 0.000 2.392 80 W HA -0.038 4.622 4.660 -0.000 0.000 0.279 80 W C 2.266 178.972 176.519 0.310 0.000 1.225 80 W CA 0.968 58.494 57.345 0.302 0.000 1.233 80 W CB -0.556 29.008 29.460 0.174 0.000 1.122 80 W HN 0.460 nan 8.180 nan 0.000 0.561 81 N N -0.439 118.522 118.700 0.436 0.000 2.080 81 N HA -0.205 4.535 4.740 0.000 0.000 0.189 81 N C 1.767 177.449 175.510 0.286 0.000 1.036 81 N CA 1.388 54.611 53.050 0.290 0.000 0.846 81 N CB -0.532 38.091 38.487 0.227 0.000 1.015 81 N HN 0.050 nan 8.380 nan 0.000 0.423 82 F N 0.687 120.751 119.950 0.190 0.000 2.126 82 F HA -0.199 4.328 4.527 -0.000 0.000 0.299 82 F C 2.120 178.051 175.800 0.219 0.000 1.096 82 F CA 1.308 59.411 58.000 0.172 0.000 1.255 82 F CB -0.366 38.732 39.000 0.163 0.000 0.997 82 F HN 0.198 nan 8.300 nan 0.000 0.479 83 W N 1.819 123.203 121.300 0.141 0.000 2.338 83 W HA -0.239 4.421 4.660 -0.000 0.000 0.304 83 W C 2.691 179.239 176.519 0.048 0.000 1.212 83 W CA 3.144 60.498 57.345 0.017 0.000 1.264 83 W CB -1.073 28.360 29.460 -0.045 0.000 1.142 83 W HN 0.172 nan 8.180 nan 0.000 0.512 84 T N -1.899 112.624 114.554 -0.052 0.000 3.035 84 T HA 0.011 4.361 4.350 0.000 0.000 0.268 84 T C 1.739 176.336 174.700 -0.172 0.000 1.109 84 T CA 1.330 63.294 62.100 -0.228 0.000 1.119 84 T CB -0.059 68.729 68.868 -0.134 0.000 0.900 84 T HN 0.184 nan 8.240 nan 0.000 0.503 85 R N -0.182 120.244 120.500 -0.123 0.000 2.107 85 R HA 0.408 4.748 4.340 0.000 0.000 0.195 85 R C 2.393 178.592 176.300 -0.169 0.000 1.214 85 R CA -0.083 55.921 56.100 -0.160 0.000 1.129 85 R CB -0.035 30.202 30.300 -0.105 0.000 1.045 85 R HN -0.034 nan 8.270 nan 0.000 0.489 86 K N 0.582 120.755 120.400 -0.377 0.000 2.305 86 K HA 0.141 4.461 4.320 0.000 0.000 0.199 86 K C 0.455 176.933 176.600 -0.203 0.000 1.047 86 K CA 0.973 57.010 56.287 -0.418 0.000 0.976 86 K CB 0.115 32.017 32.500 -0.996 0.000 0.765 86 K HN 0.388 nan 8.250 nan 0.000 0.474 87 G N 0.741 109.413 108.800 -0.213 0.000 2.796 87 G HA2 -0.260 3.700 3.960 0.000 0.000 0.226 87 G HA3 -0.260 3.700 3.960 0.000 0.000 0.226 87 G C -0.884 173.963 174.900 -0.089 0.000 1.381 87 G CA -0.380 44.652 45.100 -0.115 0.000 0.867 87 G HN 0.205 nan 8.290 nan 0.000 0.552 88 L N 0.066 121.284 121.223 -0.009 0.000 2.438 88 L HA 0.562 4.902 4.340 0.000 0.000 0.270 88 L C 0.943 177.782 176.870 -0.052 0.000 0.972 88 L CA -1.225 53.626 54.840 0.018 0.000 0.831 88 L CB 1.903 44.000 42.059 0.063 0.000 1.273 88 L HN 1.002 nan 8.230 nan 0.000 0.405 89 V N 0.427 120.252 119.914 -0.147 0.000 3.264 89 V HA 0.525 4.645 4.120 0.000 0.000 0.304 89 V C 0.659 176.724 176.094 -0.047 0.000 1.086 89 V CA -0.362 61.871 62.300 -0.111 0.000 1.090 89 V CB 1.412 33.096 31.823 -0.231 0.000 1.112 89 V HN 0.889 nan 8.190 nan 0.000 0.472 90 S N 0.673 116.357 115.700 -0.027 0.000 2.632 90 S HA 0.813 5.283 4.470 0.000 0.000 0.267 90 S C 0.177 174.678 174.600 -0.164 0.000 1.276 90 S CA 0.002 58.138 58.200 -0.106 0.000 0.998 90 S CB 1.038 64.200 63.200 -0.063 0.000 0.953 90 S HN 2.399 nan 8.310 nan 0.000 0.547 91 G N 0.039 108.750 108.800 -0.148 0.000 1.984 91 G HA2 0.522 4.482 3.960 0.000 0.000 0.313 91 G HA3 0.522 4.482 3.960 0.000 0.000 0.313 91 G C -0.034 174.818 174.900 -0.079 0.000 1.632 91 G CA -0.337 44.691 45.100 -0.120 0.000 0.963 91 G HN 0.987 nan 8.290 nan 0.000 0.595 92 G N -0.020 108.750 108.800 -0.051 0.000 2.527 92 G HA2 0.618 4.578 3.960 0.000 0.000 0.279 92 G HA3 0.618 4.578 3.960 0.000 0.000 0.279 92 G C 0.926 175.846 174.900 0.032 0.000 1.374 92 G CA 0.325 45.417 45.100 -0.013 0.000 1.053 92 G HN 1.789 nan 8.290 nan 0.000 0.539 93 V N -2.686 117.265 119.914 0.061 0.000 3.264 93 V HA 0.390 4.511 4.120 0.000 0.000 0.304 93 V C 0.609 176.809 176.094 0.176 0.000 1.086 93 V CA -1.373 61.010 62.300 0.140 0.000 1.090 93 V CB 0.446 32.345 31.823 0.125 0.000 1.112 93 V HN 0.618 nan 8.190 nan 0.000 0.472 94 Y N 2.678 123.031 120.300 0.089 0.000 3.036 94 Y HA -0.109 4.441 4.550 -0.000 0.000 0.354 94 Y C 1.418 177.283 175.900 -0.058 0.000 1.267 94 Y CA 1.694 59.799 58.100 0.009 0.000 1.606 94 Y CB -0.869 37.606 38.460 0.026 0.000 1.164 94 Y HN 1.173 nan 8.280 nan 0.000 0.587 95 N N 1.365 119.834 118.700 -0.387 0.000 2.644 95 N HA -0.343 4.397 4.740 0.000 0.000 0.248 95 N C 1.134 176.487 175.510 -0.262 0.000 1.150 95 N CA 1.299 54.057 53.050 -0.487 0.000 0.727 95 N CB -0.928 37.296 38.487 -0.437 0.000 1.091 95 N HN 0.678 nan 8.380 nan 0.000 0.556 96 S N -1.046 114.556 115.700 -0.163 0.000 2.383 96 S HA -0.172 4.298 4.470 0.000 0.000 0.227 96 S C 0.726 175.344 174.600 0.029 0.000 1.026 96 S CA 1.339 59.521 58.200 -0.029 0.000 0.981 96 S CB -0.284 62.921 63.200 0.007 0.000 0.818 96 S HN 0.571 nan 8.310 nan 0.000 0.472 97 H N 0.928 120.004 119.070 0.009 0.000 2.839 97 H HA -0.126 4.430 4.556 -0.000 0.000 0.298 97 H C -0.045 175.307 175.328 0.041 0.000 1.224 97 H CA 1.205 57.264 56.048 0.019 0.000 1.144 97 H CB -2.400 27.372 29.762 0.016 0.000 1.372 97 H HN 0.830 nan 8.280 nan 0.000 0.408 98 I N -2.970 117.648 120.570 0.080 0.000 2.797 98 I HA 0.715 4.885 4.170 0.000 0.000 0.307 98 I C 1.139 177.244 176.117 -0.020 0.000 1.033 98 I CA 0.266 61.611 61.300 0.075 0.000 1.071 98 I CB 2.242 40.278 38.000 0.059 0.000 1.255 98 I HN 0.208 nan 8.210 nan 0.000 0.445 99 G N 2.642 111.427 108.800 -0.025 0.000 2.633 99 G HA2 -0.331 3.630 3.960 0.000 0.000 0.263 99 G HA3 -0.331 3.630 3.960 0.000 0.000 0.263 99 G C 0.555 174.825 174.900 -1.049 0.000 1.310 99 G CA 0.149 45.034 45.100 -0.358 0.000 0.914 99 G HN 1.285 nan 8.290 nan 0.000 0.569 100 c N -0.918 117.053 118.600 -1.049 0.000 2.587 100 c HA 0.482 5.052 4.570 0.000 0.000 0.282 100 c C 1.569 175.495 174.090 -0.273 0.000 1.277 100 c CA 1.327 57.165 56.329 -0.819 0.000 1.702 100 c CB -1.356 40.924 42.510 -0.384 0.000 2.113 100 c HN 0.578 nan 8.230 nan 0.000 0.490 101 L N 1.980 123.114 121.223 -0.148 0.000 2.387 101 L HA 0.400 4.740 4.340 0.000 0.000 0.259 101 L C -2.396 174.454 176.870 -0.034 0.000 1.050 101 L CA -1.695 53.122 54.840 -0.038 0.000 0.922 101 L CB 1.077 43.159 42.059 0.037 0.000 1.280 101 L HN 0.121 nan 8.230 nan 0.000 0.449 102 P HA -0.160 nan 4.420 nan 0.000 0.266 102 P C -0.811 176.552 177.300 0.104 0.000 1.186 102 P CA 0.171 63.278 63.100 0.011 0.000 0.767 102 P CB 0.262 31.930 31.700 -0.054 0.000 0.820 103 Y N 2.468 122.774 120.300 0.010 0.000 2.425 103 Y HA 0.155 4.705 4.550 0.000 0.000 0.331 103 Y C 1.462 177.437 175.900 0.126 0.000 1.157 103 Y CA 0.586 58.718 58.100 0.053 0.000 1.372 103 Y CB 0.384 38.903 38.460 0.098 0.000 1.253 103 Y HN 0.383 nan 8.280 nan 0.000 0.536 104 T N 3.565 117.962 114.554 -0.262 0.000 3.129 104 T HA 0.381 4.731 4.350 0.000 0.000 0.267 104 T C -0.069 174.456 174.700 -0.291 0.000 1.018 104 T CA -0.130 61.892 62.100 -0.130 0.000 0.903 104 T CB -0.869 67.947 68.868 -0.086 0.000 1.067 104 T HN 0.412 nan 8.240 nan 0.000 0.549 105 I N 3.396 123.465 120.570 -0.836 0.000 2.355 105 I HA 0.399 4.569 4.170 0.000 0.000 0.288 105 I C -2.345 173.340 176.117 -0.720 0.000 0.999 105 I CA -2.999 57.891 61.300 -0.683 0.000 1.163 105 I CB 1.750 39.360 38.000 -0.650 0.000 1.316 105 I HN -0.070 nan 8.210 nan 0.000 0.454 106 P HA 0.016 nan 4.420 nan 0.000 0.266 106 P C -2.530 174.458 177.300 -0.521 0.000 1.186 106 P CA -0.745 61.677 63.100 -1.130 0.000 0.767 106 P CB -0.553 30.796 31.700 -0.587 0.000 0.820 107 P HA 0.106 nan 4.420 nan 0.000 0.271 107 P C -0.323 176.902 177.300 -0.125 0.000 1.218 107 P CA 0.099 63.115 63.100 -0.141 0.000 0.780 107 P CB 0.283 31.949 31.700 -0.057 0.000 0.901 108 c N -0.096 118.445 118.600 -0.099 0.000 3.318 108 c HA 0.511 5.081 4.570 0.000 0.000 0.322 108 c C -0.742 173.232 174.090 -0.193 0.000 1.398 108 c CA -0.993 55.228 56.329 -0.179 0.000 1.339 108 c CB 1.334 43.671 42.510 -0.288 0.000 1.668 108 c HN 0.376 nan 8.230 nan 0.000 0.462 109 E N 1.186 121.255 120.200 -0.219 0.000 2.217 109 E HA 0.194 4.544 4.350 0.000 0.000 0.279 109 E C -0.337 176.024 176.600 -0.398 0.000 1.068 109 E CA 0.356 56.654 56.400 -0.171 0.000 0.882 109 E CB 0.139 29.770 29.700 -0.115 0.000 1.039 109 E HN 0.677 nan 8.360 nan 0.000 0.418 110 H N 4.191 123.077 119.070 -0.306 0.000 2.702 110 H HA 0.108 4.664 4.556 0.000 0.000 0.252 110 H C -0.096 174.928 175.328 -0.507 0.000 1.493 110 H CA -0.356 55.253 56.048 -0.733 0.000 1.273 110 H CB -0.047 29.044 29.762 -1.117 0.000 1.537 110 H HN 0.575 nan 8.280 nan 0.000 0.547 111 H N -0.663 118.331 119.070 -0.126 0.000 2.903 111 H HA -0.142 4.414 4.556 -0.000 0.000 0.285 111 H C -0.128 175.250 175.328 0.082 0.000 1.231 111 H CA 0.760 56.799 56.048 -0.015 0.000 1.135 111 H CB -2.140 27.634 29.762 0.020 0.000 1.328 111 H HN 0.406 nan 8.280 nan 0.000 0.388 112 V N -2.488 117.500 119.914 0.122 0.000 2.808 112 V HA 0.445 4.565 4.120 0.000 0.000 0.308 112 V C 0.534 176.649 176.094 0.037 0.000 1.099 112 V CA -1.160 61.199 62.300 0.098 0.000 0.920 112 V CB 2.516 34.422 31.823 0.138 0.000 1.014 112 V HN 0.146 nan 8.190 nan 0.000 0.425 113 N N 2.975 121.688 118.700 0.023 0.000 2.971 113 N HA 0.372 5.112 4.740 0.000 0.000 0.294 113 N C 0.299 175.812 175.510 0.005 0.000 1.210 113 N CA 0.911 53.965 53.050 0.006 0.000 1.157 113 N CB 0.161 38.651 38.487 0.003 0.000 1.450 113 N HN 1.130 nan 8.380 nan 0.000 0.527 114 G N -0.150 108.652 108.800 0.004 0.000 2.702 114 G HA2 0.583 4.543 3.960 0.000 0.000 0.254 114 G HA3 0.583 4.543 3.960 0.000 0.000 0.254 114 G C 0.353 175.250 174.900 -0.005 0.000 1.380 114 G CA -0.004 45.099 45.100 0.006 0.000 1.042 114 G HN 0.394 nan 8.290 nan 0.000 0.557 115 A N -1.215 121.604 122.820 -0.001 0.000 2.197 115 A HA 0.353 4.673 4.320 0.000 0.000 0.210 115 A C 1.421 178.999 177.584 -0.009 0.000 1.180 115 A CA -0.087 51.948 52.037 -0.004 0.000 0.846 115 A CB 0.056 19.059 19.000 0.004 0.000 0.884 115 A HN 0.483 nan 8.150 nan 0.000 0.487 116 R N 0.918 121.410 120.500 -0.013 0.000 2.707 116 R HA 0.287 4.627 4.340 0.000 0.000 0.270 116 R C -2.360 173.910 176.300 -0.051 0.000 1.083 116 R CA -1.708 54.376 56.100 -0.026 0.000 1.182 116 R CB -0.299 29.984 30.300 -0.028 0.000 1.084 116 R HN 0.154 nan 8.270 nan 0.000 0.528 117 P HA -0.012 nan 4.420 nan 0.000 0.265 117 P C -2.421 174.802 177.300 -0.128 0.000 1.187 117 P CA -0.970 62.079 63.100 -0.085 0.000 0.766 117 P CB -0.383 31.266 31.700 -0.085 0.000 0.820 118 P HA -0.095 nan 4.420 nan 0.000 0.258 118 P C 0.051 177.211 177.300 -0.233 0.000 1.172 118 P CA 0.307 63.301 63.100 -0.178 0.000 0.762 118 P CB -0.129 31.492 31.700 -0.130 0.000 0.764 119 c N 3.815 122.198 118.600 -0.361 0.000 2.679 119 c HA 0.312 4.882 4.570 0.000 0.000 0.417 119 c C 1.131 175.042 174.090 -0.299 0.000 1.302 119 c CA 0.391 56.473 56.329 -0.411 0.000 1.973 119 c CB -0.614 41.460 42.510 -0.728 0.000 2.715 119 c HN 0.700 nan 8.230 nan 0.000 0.628 120 T N -0.231 114.189 114.554 -0.223 0.000 3.262 120 T HA 0.567 4.917 4.350 0.000 0.000 0.336 120 T C -0.255 174.374 174.700 -0.118 0.000 0.911 120 T CA 0.347 62.353 62.100 -0.157 0.000 1.154 120 T CB 0.310 69.107 68.868 -0.118 0.000 1.007 120 T HN 2.193 nan 8.240 nan 0.000 0.488 121 G N 2.312 111.046 108.800 -0.111 0.000 2.778 121 G HA2 -0.045 3.915 3.960 0.000 0.000 0.686 121 G HA3 -0.045 3.915 3.960 0.000 0.000 0.686 121 G C -0.516 174.348 174.900 -0.059 0.000 1.309 121 G CA -0.952 44.106 45.100 -0.070 0.000 0.904 121 G HN 0.945 nan 8.290 nan 0.000 0.593 122 E N 0.746 120.929 120.200 -0.029 0.000 2.606 122 E HA 0.405 4.755 4.350 0.000 0.000 0.248 122 E C 1.501 178.095 176.600 -0.010 0.000 1.005 122 E CA 1.168 57.565 56.400 -0.005 0.000 0.946 122 E CB 0.176 29.889 29.700 0.022 0.000 0.928 122 E HN 1.067 nan 8.360 nan 0.000 0.494 123 G N 3.254 112.045 108.800 -0.015 0.000 2.771 123 G HA2 -0.102 3.858 3.960 0.000 0.000 0.242 123 G HA3 -0.102 3.858 3.960 0.000 0.000 0.242 123 G C -0.119 174.782 174.900 0.001 0.000 1.233 123 G CA -0.463 44.626 45.100 -0.019 0.000 0.858 123 G HN 0.622 nan 8.290 nan 0.000 0.591 124 D N -0.821 119.576 120.400 -0.006 0.000 2.264 124 D HA 0.193 4.833 4.640 0.000 0.000 0.249 124 D C 0.119 176.426 176.300 0.012 0.000 1.070 124 D CA -0.199 53.804 54.000 0.005 0.000 0.912 124 D CB 0.815 41.614 40.800 -0.003 0.000 1.193 124 D HN 0.186 nan 8.370 nan 0.000 0.427 125 T N 4.801 119.372 114.554 0.029 0.000 2.834 125 T HA 0.228 4.578 4.350 0.000 0.000 0.298 125 T C -1.867 172.845 174.700 0.020 0.000 0.966 125 T CA -0.982 61.141 62.100 0.039 0.000 1.141 125 T CB 0.985 69.889 68.868 0.061 0.000 0.905 125 T HN 0.390 nan 8.240 nan 0.000 0.535 126 P HA 0.134 nan 4.420 nan 0.000 0.270 126 P C 0.043 177.349 177.300 0.011 0.000 1.223 126 P CA -0.614 62.488 63.100 0.003 0.000 0.785 126 P CB 0.720 32.415 31.700 -0.009 0.000 0.923 127 K N 0.463 120.865 120.400 0.004 0.000 2.149 127 K HA 0.275 4.595 4.320 0.000 0.000 0.245 127 K C -0.085 176.518 176.600 0.004 0.000 1.024 127 K CA -0.713 55.577 56.287 0.005 0.000 0.899 127 K CB 0.059 32.558 32.500 -0.002 0.000 1.038 127 K HN 0.421 nan 8.250 nan 0.000 0.496 128 c N 2.331 120.933 118.600 0.003 0.000 2.255 128 c HA 0.305 4.875 4.570 0.000 0.000 0.326 128 c C -0.898 173.167 174.090 -0.041 0.000 1.258 128 c CA -0.710 55.619 56.329 -0.000 0.000 1.676 128 c CB -1.306 41.219 42.510 0.025 0.000 2.314 128 c HN 0.711 nan 8.230 nan 0.000 0.509 129 N N 4.739 123.397 118.700 -0.069 0.000 2.469 129 N HA 0.184 4.924 4.740 0.000 0.000 0.253 129 N C -0.682 174.652 175.510 -0.293 0.000 0.970 129 N CA -0.273 52.704 53.050 -0.122 0.000 0.940 129 N CB 1.522 39.966 38.487 -0.072 0.000 1.128 129 N HN 0.617 nan 8.380 nan 0.000 0.503 130 K N 2.574 122.732 120.400 -0.403 0.000 2.737 130 K HA 0.216 4.536 4.320 0.000 0.000 0.251 130 K C -0.337 175.901 176.600 -0.604 0.000 1.280 130 K CA 0.213 55.959 56.287 -0.902 0.000 1.219 130 K CB -0.340 31.810 32.500 -0.583 0.000 1.587 130 K HN 0.578 nan 8.250 nan 0.000 0.279 131 M N -1.547 117.821 119.600 -0.386 0.000 2.319 131 M HA 0.272 4.752 4.480 0.000 0.000 0.265 131 M C -0.947 175.382 176.300 0.047 0.000 1.038 131 M CA -0.803 54.454 55.300 -0.073 0.000 0.946 131 M CB 0.308 32.881 32.600 -0.044 0.000 1.984 131 M HN -0.144 nan 8.290 nan 0.000 0.482 132 c N 2.432 121.128 118.600 0.161 0.000 2.692 132 c HA 0.101 4.671 4.570 0.000 0.000 0.409 132 c C 1.141 175.306 174.090 0.125 0.000 1.284 132 c CA 0.032 56.456 56.329 0.158 0.000 1.909 132 c CB -0.271 42.402 42.510 0.271 0.000 2.713 132 c HN 0.972 nan 8.230 nan 0.000 0.649 133 E N 1.719 121.979 120.200 0.100 0.000 2.415 133 E HA 0.358 4.708 4.350 0.000 0.000 0.262 133 E C -0.092 176.595 176.600 0.146 0.000 1.038 133 E CA -0.310 56.154 56.400 0.106 0.000 0.921 133 E CB 0.590 30.349 29.700 0.098 0.000 0.950 133 E HN 0.750 nan 8.360 nan 0.000 0.438 134 A N 2.457 125.341 122.820 0.107 0.000 2.524 134 A HA 0.434 4.754 4.320 0.000 0.000 0.250 134 A C 1.161 178.803 177.584 0.097 0.000 1.078 134 A CA 0.472 52.563 52.037 0.091 0.000 0.761 134 A CB -0.539 18.495 19.000 0.056 0.000 1.012 134 A HN 1.097 nan 8.150 nan 0.000 0.500 135 G N 0.885 109.739 108.800 0.090 0.000 2.481 135 G HA2 -0.203 3.757 3.960 0.000 0.000 0.200 135 G HA3 -0.203 3.757 3.960 0.000 0.000 0.200 135 G C 0.160 175.115 174.900 0.091 0.000 1.012 135 G CA 0.100 45.244 45.100 0.073 0.000 0.676 135 G HN 1.079 nan 8.290 nan 0.000 0.488 136 Y N 3.683 124.009 120.300 0.043 0.000 2.511 136 Y HA 0.407 4.957 4.550 -0.000 0.000 0.332 136 Y C 1.919 177.840 175.900 0.036 0.000 1.177 136 Y CA 0.426 58.553 58.100 0.046 0.000 1.422 136 Y CB 1.074 39.569 38.460 0.059 0.000 1.271 136 Y HN 0.294 nan 8.280 nan 0.000 0.550 137 S N 1.658 116.875 115.700 -0.805 0.000 2.363 137 S HA -0.128 4.342 4.470 0.000 0.000 0.218 137 S C 0.899 175.301 174.600 -0.330 0.000 1.035 137 S CA 1.349 59.267 58.200 -0.469 0.000 1.043 137 S CB -1.145 61.806 63.200 -0.416 0.000 0.986 137 S HN 0.823 nan 8.310 nan 0.000 0.423 138 T N -0.029 114.289 114.554 -0.394 0.000 2.824 138 T HA 0.545 4.895 4.350 0.000 0.000 0.277 138 T C 0.110 174.863 174.700 0.087 0.000 0.975 138 T CA -0.668 61.379 62.100 -0.088 0.000 0.966 138 T CB 1.254 70.111 68.868 -0.018 0.000 1.054 138 T HN 0.200 nan 8.240 nan 0.000 0.533 139 S N -0.823 114.943 115.700 0.110 0.000 2.632 139 S HA 0.270 4.740 4.470 0.000 0.000 0.271 139 S C 0.704 175.438 174.600 0.223 0.000 1.260 139 S CA -0.717 57.584 58.200 0.168 0.000 1.010 139 S CB 0.104 63.375 63.200 0.118 0.000 0.965 139 S HN 0.762 nan 8.310 nan 0.000 0.534 140 Y N 3.207 123.562 120.300 0.092 0.000 2.038 140 Y HA -0.351 4.200 4.550 0.000 0.000 0.266 140 Y C 2.250 178.169 175.900 0.032 0.000 1.220 140 Y CA 2.828 60.963 58.100 0.059 0.000 1.107 140 Y CB -0.468 38.022 38.460 0.051 0.000 0.932 140 Y HN 0.771 nan 8.280 nan 0.000 0.500 141 K N 0.058 120.592 120.400 0.223 0.000 1.988 141 K HA -0.302 4.018 4.320 0.000 0.000 0.221 141 K C 2.123 178.716 176.600 -0.012 0.000 1.053 141 K CA 2.218 58.559 56.287 0.089 0.000 0.959 141 K CB -0.531 32.041 32.500 0.120 0.000 0.728 141 K HN 0.357 nan 8.250 nan 0.000 0.447 142 E N 0.272 120.482 120.200 0.016 0.000 2.209 142 E HA -0.189 4.161 4.350 0.000 0.000 0.196 142 E C 0.929 177.479 176.600 -0.084 0.000 0.993 142 E CA 1.483 57.872 56.400 -0.019 0.000 0.819 142 E CB -0.146 29.559 29.700 0.009 0.000 0.745 142 E HN 0.290 nan 8.360 nan 0.000 0.477 143 D N -0.394 119.962 120.400 -0.073 0.000 2.340 143 D HA -0.024 4.616 4.640 0.000 0.000 0.220 143 D C -0.301 175.792 176.300 -0.345 0.000 1.039 143 D CA 0.157 54.082 54.000 -0.126 0.000 0.866 143 D CB 0.151 40.984 40.800 0.056 0.000 0.913 143 D HN -0.115 nan 8.370 nan 0.000 0.523 144 K N 0.843 120.998 120.400 -0.408 0.000 2.350 144 K HA 0.115 4.435 4.320 0.000 0.000 0.279 144 K C -0.163 176.018 176.600 -0.698 0.000 1.027 144 K CA -0.004 55.949 56.287 -0.556 0.000 0.969 144 K CB 0.573 32.676 32.500 -0.662 0.000 0.954 144 K HN 0.329 nan 8.250 nan 0.000 0.474 145 H N 2.796 121.616 119.070 -0.416 0.000 2.505 145 H HA 0.220 4.776 4.556 0.000 0.000 0.338 145 H C -0.628 174.542 175.328 -0.262 0.000 1.057 145 H CA -0.554 55.347 56.048 -0.245 0.000 1.202 145 H CB 0.921 30.674 29.762 -0.015 0.000 1.466 145 H HN 0.362 nan 8.280 nan 0.000 0.499 146 Y N 0.451 120.774 120.300 0.038 0.000 2.361 146 Y HA 0.321 4.871 4.550 0.000 0.000 0.332 146 Y C 1.062 176.509 175.900 -0.756 0.000 1.101 146 Y CA -0.703 57.210 58.100 -0.312 0.000 1.137 146 Y CB 1.644 39.968 38.460 -0.228 0.000 1.207 146 Y HN 0.717 nan 8.280 nan 0.000 0.463 147 G N 1.522 109.483 108.800 -1.398 0.000 2.372 147 G HA2 0.133 4.093 3.960 0.000 0.000 0.283 147 G HA3 0.133 4.093 3.960 0.000 0.000 0.283 147 G C -0.050 174.507 174.900 -0.572 0.000 1.177 147 G CA -0.184 43.883 45.100 -1.722 0.000 0.842 147 G HN 0.779 nan 8.290 nan 0.000 0.503 148 Y N 2.270 122.295 120.300 -0.459 0.000 2.153 148 Y HA 0.107 4.657 4.550 0.000 0.000 0.289 148 Y C 1.658 177.471 175.900 -0.144 0.000 1.119 148 Y CA 1.614 59.577 58.100 -0.229 0.000 1.116 148 Y CB 0.073 38.448 38.460 -0.142 0.000 1.004 148 Y HN 0.592 nan 8.280 nan 0.000 0.501 149 T N -1.015 113.436 114.554 -0.172 0.000 2.906 149 T HA 0.645 4.995 4.350 0.000 0.000 0.295 149 T C -0.592 174.123 174.700 0.025 0.000 1.075 149 T CA -0.314 61.705 62.100 -0.135 0.000 1.005 149 T CB 1.773 70.615 68.868 -0.044 0.000 1.136 149 T HN 0.416 nan 8.240 nan 0.000 0.498 150 S N 0.695 116.424 115.700 0.048 0.000 2.595 150 S HA 0.897 5.367 4.470 0.000 0.000 0.281 150 S C -1.517 173.065 174.600 -0.030 0.000 1.117 150 S CA -0.946 57.213 58.200 -0.069 0.000 0.873 150 S CB 1.340 64.647 63.200 0.179 0.000 1.108 150 S HN 1.279 nan 8.310 nan 0.000 0.477 151 Y N -1.891 118.365 120.300 -0.075 0.000 2.624 151 Y HA 0.738 5.288 4.550 -0.000 0.000 0.334 151 Y C -0.706 175.107 175.900 -0.146 0.000 1.155 151 Y CA -1.258 56.788 58.100 -0.090 0.000 1.046 151 Y CB 0.603 39.017 38.460 -0.077 0.000 1.316 151 Y HN 0.598 nan 8.280 nan 0.000 0.457 152 S N 1.180 116.931 115.700 0.085 0.000 2.537 152 S HA 0.578 5.048 4.470 0.000 0.000 0.275 152 S C -0.495 174.149 174.600 0.072 0.000 1.272 152 S CA -0.770 57.443 58.200 0.021 0.000 1.050 152 S CB 1.264 64.467 63.200 0.005 0.000 0.961 152 S HN 0.494 nan 8.310 nan 0.000 0.496 153 V N 3.076 123.007 119.914 0.027 0.000 2.481 153 V HA 0.307 4.427 4.120 0.000 0.000 0.286 153 V C 0.516 176.602 176.094 -0.014 0.000 1.042 153 V CA -0.585 61.725 62.300 0.017 0.000 0.928 153 V CB 1.711 33.538 31.823 0.006 0.000 0.986 153 V HN 0.908 nan 8.190 nan 0.000 0.462 154 S N 2.246 117.938 115.700 -0.015 0.000 2.585 154 S HA 0.045 4.515 4.470 0.000 0.000 0.273 154 S C 0.441 175.033 174.600 -0.013 0.000 1.339 154 S CA -0.285 57.906 58.200 -0.014 0.000 1.028 154 S CB 0.377 63.568 63.200 -0.015 0.000 0.906 154 S HN 0.874 nan 8.310 nan 0.000 0.528 155 D N 2.192 122.588 120.400 -0.005 0.000 2.551 155 D HA 0.035 4.675 4.640 0.000 0.000 0.248 155 D C -0.496 175.813 176.300 0.014 0.000 1.238 155 D CA 0.415 54.420 54.000 0.007 0.000 1.236 155 D CB -0.536 40.273 40.800 0.016 0.000 1.133 155 D HN 0.362 nan 8.370 nan 0.000 0.504 156 S N 2.150 117.858 115.700 0.013 0.000 2.619 156 S HA 0.168 4.638 4.470 0.000 0.000 0.280 156 S C 0.852 175.473 174.600 0.035 0.000 1.150 156 S CA -0.777 57.432 58.200 0.016 0.000 0.978 156 S CB 1.695 64.891 63.200 -0.006 0.000 1.041 156 S HN 0.340 nan 8.310 nan 0.000 0.485 157 E N 3.192 123.427 120.200 0.058 0.000 2.035 157 E HA -0.257 4.093 4.350 0.000 0.000 0.204 157 E C 1.528 178.131 176.600 0.006 0.000 1.025 157 E CA 1.827 58.287 56.400 0.100 0.000 0.835 157 E CB -0.149 29.558 29.700 0.012 0.000 0.764 157 E HN 0.682 nan 8.360 nan 0.000 0.457 158 K N 0.803 121.159 120.400 -0.072 0.000 2.113 158 K HA -0.226 4.094 4.320 0.000 0.000 0.208 158 K C 1.978 178.520 176.600 -0.097 0.000 1.047 158 K CA 1.914 58.125 56.287 -0.128 0.000 0.928 158 K CB -0.105 32.331 32.500 -0.105 0.000 0.716 158 K HN 0.196 nan 8.250 nan 0.000 0.446 159 E N -0.218 119.953 120.200 -0.048 0.000 2.046 159 E HA -0.136 4.214 4.350 0.000 0.000 0.190 159 E C 1.867 178.456 176.600 -0.018 0.000 0.982 159 E CA 1.290 57.670 56.400 -0.032 0.000 0.800 159 E CB -0.055 29.630 29.700 -0.025 0.000 0.756 159 E HN 0.331 nan 8.360 nan 0.000 0.449 160 I N 0.509 121.073 120.570 -0.011 0.000 2.454 160 I HA -0.275 3.895 4.170 0.000 0.000 0.254 160 I C 2.451 178.585 176.117 0.029 0.000 1.156 160 I CA 0.881 62.162 61.300 -0.032 0.000 1.433 160 I CB -0.088 37.832 38.000 -0.134 0.000 1.082 160 I HN 0.227 nan 8.210 nan 0.000 0.432 161 M N -0.100 119.492 119.600 -0.013 0.000 2.123 161 M HA -0.114 4.366 4.480 0.000 0.000 0.263 161 M C 2.549 178.803 176.300 -0.076 0.000 1.069 161 M CA 1.806 56.952 55.300 -0.256 0.000 1.133 161 M CB -0.353 31.782 32.600 -0.774 0.000 1.356 161 M HN 0.284 nan 8.290 nan 0.000 0.415 162 A N -0.061 122.725 122.820 -0.055 0.000 1.978 162 A HA -0.234 4.086 4.320 0.000 0.000 0.220 162 A C 1.900 179.573 177.584 0.147 0.000 1.170 162 A CA 2.215 54.277 52.037 0.041 0.000 0.636 162 A CB -0.678 18.321 19.000 -0.001 0.000 0.810 162 A HN 0.486 nan 8.150 nan 0.000 0.448 163 E N 0.345 120.620 120.200 0.124 0.000 2.072 163 E HA -0.090 4.260 4.350 0.000 0.000 0.190 163 E C 1.699 178.429 176.600 0.216 0.000 0.982 163 E CA 1.377 57.868 56.400 0.152 0.000 0.803 163 E CB -0.388 29.377 29.700 0.108 0.000 0.755 163 E HN 0.638 nan 8.360 nan 0.000 0.453 164 I N -0.163 120.570 120.570 0.270 0.000 2.315 164 I HA -0.224 3.946 4.170 0.000 0.000 0.248 164 I C 2.045 178.398 176.117 0.394 0.000 1.117 164 I CA 1.115 62.639 61.300 0.373 0.000 1.404 164 I CB -0.350 37.975 38.000 0.543 0.000 1.071 164 I HN 0.180 nan 8.210 nan 0.000 0.419 165 Y N 1.758 122.133 120.300 0.126 0.000 2.242 165 Y HA -0.229 4.321 4.550 -0.000 0.000 0.291 165 Y C 2.409 178.424 175.900 0.193 0.000 1.137 165 Y CA 1.709 59.731 58.100 -0.130 0.000 1.181 165 Y CB 0.102 38.508 38.460 -0.090 0.000 0.989 165 Y HN -0.096 nan 8.280 nan 0.000 0.527 166 K N -0.333 120.272 120.400 0.342 0.000 2.242 166 K HA 0.078 4.398 4.320 0.000 0.000 0.200 166 K C 1.063 177.837 176.600 0.291 0.000 1.050 166 K CA 1.014 57.478 56.287 0.295 0.000 0.981 166 K CB 0.176 32.831 32.500 0.257 0.000 0.795 166 K HN 0.203 nan 8.250 nan 0.000 0.477 167 N N -0.671 118.178 118.700 0.249 0.000 2.181 167 N HA 0.186 4.926 4.740 0.000 0.000 0.207 167 N C -0.035 175.471 175.510 -0.008 0.000 1.182 167 N CA 0.805 53.949 53.050 0.157 0.000 0.893 167 N CB 1.570 40.167 38.487 0.184 0.000 1.032 167 N HN 0.200 nan 8.380 nan 0.000 0.513 168 G N 1.372 110.161 108.800 -0.019 0.000 2.655 168 G HA2 -0.166 3.794 3.960 0.000 0.000 0.680 168 G HA3 -0.166 3.794 3.960 0.000 0.000 0.680 168 G C -2.962 171.966 174.900 0.047 0.000 1.302 168 G CA -1.167 43.777 45.100 -0.261 0.000 0.872 168 G HN -0.052 nan 8.290 nan 0.000 0.540 169 P HA 0.320 nan 4.420 nan 0.000 0.268 169 P C 0.550 177.892 177.300 0.071 0.000 1.189 169 P CA 0.760 63.929 63.100 0.115 0.000 0.771 169 P CB 0.614 32.364 31.700 0.083 0.000 0.822 170 V N -1.311 118.630 119.914 0.046 0.000 3.155 170 V HA 0.578 4.698 4.120 0.000 0.000 0.313 170 V C -0.494 175.598 176.094 -0.004 0.000 1.162 170 V CA -1.006 61.276 62.300 -0.030 0.000 1.048 170 V CB 1.987 33.745 31.823 -0.108 0.000 1.092 170 V HN 0.438 nan 8.190 nan 0.000 0.447 171 E N 0.118 120.308 120.200 -0.016 0.000 2.216 171 E HA 0.667 5.017 4.350 0.000 0.000 0.279 171 E C -0.163 176.411 176.600 -0.044 0.000 0.997 171 E CA -0.106 56.320 56.400 0.043 0.000 0.817 171 E CB 1.574 31.419 29.700 0.241 0.000 1.096 171 E HN 1.173 nan 8.360 nan 0.000 0.393 172 G N 1.651 110.423 108.800 -0.047 0.000 2.816 172 G HA2 0.793 4.753 3.960 0.000 0.000 0.288 172 G HA3 0.793 4.753 3.960 0.000 0.000 0.288 172 G C -1.451 173.458 174.900 0.016 0.000 1.334 172 G CA -0.297 44.768 45.100 -0.058 0.000 0.978 172 G HN 0.638 nan 8.290 nan 0.000 0.493 173 A N -1.020 121.840 122.820 0.065 0.000 2.594 173 A HA 0.924 5.244 4.320 0.000 0.000 0.291 173 A C -1.459 176.313 177.584 0.313 0.000 1.105 173 A CA -0.636 51.502 52.037 0.169 0.000 0.694 173 A CB 1.675 20.741 19.000 0.110 0.000 1.291 173 A HN 2.017 nan 8.150 nan 0.000 0.410 174 F N -1.612 118.333 119.950 -0.007 0.000 2.665 174 F HA 0.685 5.212 4.527 0.000 0.000 0.308 174 F C -0.334 175.458 175.800 -0.013 0.000 1.112 174 F CA -0.854 57.151 58.000 0.009 0.000 0.972 174 F CB 0.379 39.400 39.000 0.036 0.000 1.295 174 F HN 0.475 nan 8.300 nan 0.000 0.440 175 T N 2.200 116.691 114.554 -0.104 0.000 2.946 175 T HA 0.414 4.764 4.350 0.000 0.000 0.311 175 T C -0.306 174.095 174.700 -0.499 0.000 1.063 175 T CA -0.047 61.905 62.100 -0.247 0.000 1.139 175 T CB 0.821 69.674 68.868 -0.026 0.000 0.994 175 T HN 0.574 nan 8.240 nan 0.000 0.547 176 V N 4.289 123.855 119.914 -0.581 0.000 2.378 176 V HA 0.445 4.565 4.120 0.000 0.000 0.288 176 V C -0.645 175.244 176.094 -0.342 0.000 1.016 176 V CA -0.711 61.247 62.300 -0.570 0.000 0.840 176 V CB 0.685 32.133 31.823 -0.626 0.000 0.994 176 V HN 0.721 nan 8.190 nan 0.000 0.431 177 F N 2.507 122.431 119.950 -0.044 0.000 2.422 177 F HA 0.357 4.884 4.527 -0.000 0.000 0.333 177 F C 1.853 177.787 175.800 0.223 0.000 1.095 177 F CA 0.048 58.116 58.000 0.114 0.000 1.038 177 F CB 1.936 41.055 39.000 0.199 0.000 1.156 177 F HN 0.533 nan 8.300 nan 0.000 0.483 178 S N 0.968 116.855 115.700 0.311 0.000 2.457 178 S HA -0.356 4.114 4.470 0.000 0.000 0.269 178 S C 1.782 176.564 174.600 0.303 0.000 1.139 178 S CA 2.217 60.557 58.200 0.234 0.000 1.176 178 S CB -0.535 62.782 63.200 0.195 0.000 1.088 178 S HN 0.890 nan 8.310 nan 0.000 0.443 179 D N 0.515 121.167 120.400 0.421 0.000 2.263 179 D HA -0.138 4.502 4.640 0.000 0.000 0.208 179 D C 1.580 178.198 176.300 0.530 0.000 0.971 179 D CA 0.660 54.905 54.000 0.408 0.000 0.867 179 D CB -0.616 40.407 40.800 0.370 0.000 0.929 179 D HN 0.469 nan 8.370 nan 0.000 0.492 180 F N 1.585 121.763 119.950 0.381 0.000 2.126 180 F HA -0.070 4.457 4.527 -0.000 0.000 0.299 180 F C 2.126 178.078 175.800 0.254 0.000 1.096 180 F CA 1.112 59.180 58.000 0.113 0.000 1.255 180 F CB -0.306 38.631 39.000 -0.105 0.000 0.997 180 F HN -0.114 nan 8.300 nan 0.000 0.479 181 L N -0.167 121.189 121.223 0.221 0.000 2.187 181 L HA -0.183 4.157 4.340 0.000 0.000 0.213 181 L C 1.662 178.677 176.870 0.242 0.000 1.100 181 L CA 1.763 56.690 54.840 0.144 0.000 0.765 181 L CB -1.168 40.780 42.059 -0.184 0.000 0.904 181 L HN 0.362 nan 8.230 nan 0.000 0.437 182 T N -4.783 109.853 114.554 0.136 0.000 3.248 182 T HA 0.081 4.431 4.350 0.000 0.000 0.271 182 T C 0.054 174.747 174.700 -0.011 0.000 1.005 182 T CA -0.525 61.615 62.100 0.066 0.000 0.902 182 T CB -0.571 68.330 68.868 0.055 0.000 1.102 182 T HN 0.119 nan 8.240 nan 0.000 0.548 183 Y N 2.326 122.509 120.300 -0.194 0.000 2.683 183 Y HA 0.250 4.800 4.550 -0.000 0.000 0.340 183 Y C 0.985 176.640 175.900 -0.407 0.000 1.245 183 Y CA 0.250 58.197 58.100 -0.256 0.000 1.485 183 Y CB 0.759 39.004 38.460 -0.358 0.000 1.328 183 Y HN -0.078 nan 8.280 nan 0.000 0.603 184 K N 2.407 122.145 120.400 -1.104 0.000 2.493 184 K HA 0.215 4.535 4.320 0.000 0.000 0.201 184 K C -0.611 175.411 176.600 -0.964 0.000 1.355 184 K CA 0.913 56.695 56.287 -0.841 0.000 0.953 184 K CB 0.302 32.536 32.500 -0.443 0.000 1.316 184 K HN 0.720 nan 8.250 nan 0.000 0.522 185 S N -1.536 113.446 115.700 -1.196 0.000 2.688 185 S HA 0.551 5.021 4.470 0.000 0.000 0.269 185 S C 0.121 174.565 174.600 -0.259 0.000 1.060 185 S CA -0.211 57.669 58.200 -0.533 0.000 0.844 185 S CB 1.256 64.306 63.200 -0.249 0.000 1.095 185 S HN 0.543 nan 8.310 nan 0.000 0.466 186 G N -0.460 108.329 108.800 -0.019 0.000 2.584 186 G HA2 0.060 4.020 3.960 0.000 0.000 0.229 186 G HA3 0.060 4.020 3.960 0.000 0.000 0.229 186 G C -0.884 174.134 174.900 0.197 0.000 1.320 186 G CA -0.365 44.765 45.100 0.051 0.000 0.891 186 G HN 1.830 nan 8.290 nan 0.000 0.573 187 V N 0.840 120.865 119.914 0.185 0.000 2.328 187 V HA 0.435 4.555 4.120 0.000 0.000 0.278 187 V C 0.116 176.392 176.094 0.304 0.000 1.021 187 V CA -0.378 62.065 62.300 0.237 0.000 0.838 187 V CB 1.145 33.080 31.823 0.187 0.000 0.999 187 V HN 0.858 nan 8.190 nan 0.000 0.447 188 Y N 5.805 126.292 120.300 0.311 0.000 2.713 188 Y HA 0.233 4.783 4.550 -0.000 0.000 0.341 188 Y C 0.447 176.425 175.900 0.130 0.000 1.167 188 Y CA 0.427 58.697 58.100 0.282 0.000 1.503 188 Y CB 0.160 38.798 38.460 0.297 0.000 1.199 188 Y HN 0.631 nan 8.280 nan 0.000 0.525 189 K N 4.448 124.564 120.400 -0.474 0.000 2.156 189 K HA 0.262 4.582 4.320 0.000 0.000 0.250 189 K C -1.343 174.813 176.600 -0.740 0.000 0.955 189 K CA -1.015 54.870 56.287 -0.669 0.000 0.855 189 K CB 0.804 33.092 32.500 -0.353 0.000 1.101 189 K HN 0.800 nan 8.250 nan 0.000 0.434 190 H N 1.137 120.040 119.070 -0.278 0.000 2.525 190 H HA 0.172 4.728 4.556 -0.000 0.000 0.339 190 H C -0.300 174.978 175.328 -0.084 0.000 1.109 190 H CA 0.331 56.285 56.048 -0.157 0.000 1.352 190 H CB 1.609 31.380 29.762 0.015 0.000 1.461 190 H HN 0.779 nan 8.280 nan 0.000 0.533 191 E N 2.597 122.388 120.200 -0.680 0.000 2.717 191 E HA 0.404 4.754 4.350 0.000 0.000 0.204 191 E C -0.558 175.677 176.600 -0.609 0.000 0.911 191 E CA 0.479 56.571 56.400 -0.513 0.000 1.370 191 E CB 1.020 30.591 29.700 -0.215 0.000 1.315 191 E HN 0.636 nan 8.360 nan 0.000 0.643 192 A N -0.244 122.274 122.820 -0.503 0.000 2.475 192 A HA 0.847 5.167 4.320 0.000 0.000 0.281 192 A C -0.078 177.554 177.584 0.080 0.000 1.263 192 A CA -0.337 51.595 52.037 -0.174 0.000 0.776 192 A CB 0.863 19.841 19.000 -0.036 0.000 1.347 192 A HN 0.415 nan 8.150 nan 0.000 0.443 193 G N -0.310 108.604 108.800 0.190 0.000 2.730 193 G HA2 0.159 4.119 3.960 0.000 0.000 0.686 193 G HA3 0.159 4.119 3.960 0.000 0.000 0.686 193 G C -0.898 174.289 174.900 0.479 0.000 1.343 193 G CA -0.015 45.276 45.100 0.317 0.000 0.826 193 G HN 0.957 nan 8.290 nan 0.000 0.582 194 D N -1.086 119.520 120.400 0.344 0.000 2.383 194 D HA 0.459 5.099 4.640 0.000 0.000 0.248 194 D C 1.026 177.379 176.300 0.089 0.000 1.170 194 D CA -0.034 54.120 54.000 0.258 0.000 0.977 194 D CB 0.963 41.823 40.800 0.101 0.000 1.120 194 D HN 0.509 nan 8.370 nan 0.000 0.481 195 V N 1.514 121.276 119.914 -0.252 0.000 2.686 195 V HA 0.084 4.204 4.120 0.000 0.000 0.295 195 V C 0.957 176.825 176.094 -0.377 0.000 1.055 195 V CA 0.168 62.024 62.300 -0.740 0.000 1.050 195 V CB 0.958 32.444 31.823 -0.562 0.000 0.984 195 V HN 0.540 nan 8.190 nan 0.000 0.482 196 M N 1.916 121.275 119.600 -0.402 0.000 2.532 196 M HA 0.498 4.978 4.480 0.000 0.000 0.244 196 M C 0.817 176.992 176.300 -0.208 0.000 1.390 196 M CA 0.920 56.089 55.300 -0.219 0.000 1.132 196 M CB 0.927 33.437 32.600 -0.150 0.000 1.466 196 M HN 0.897 nan 8.290 nan 0.000 0.550 197 G N 0.257 108.882 108.800 -0.292 0.000 2.361 197 G HA2 0.273 4.233 3.960 0.000 0.000 0.331 197 G HA3 0.273 4.233 3.960 0.000 0.000 0.331 197 G C -0.558 174.190 174.900 -0.253 0.000 1.324 197 G CA -0.710 44.255 45.100 -0.224 0.000 0.984 197 G HN 0.423 nan 8.290 nan 0.000 0.586 198 G N -1.164 107.538 108.800 -0.164 0.000 2.690 198 G HA2 0.590 4.550 3.960 0.000 0.000 0.239 198 G HA3 0.590 4.550 3.960 0.000 0.000 0.239 198 G C -0.069 174.788 174.900 -0.072 0.000 1.233 198 G CA 1.124 46.142 45.100 -0.137 0.000 0.847 198 G HN 2.119 nan 8.290 nan 0.000 0.588 199 H N -1.089 117.857 119.070 -0.207 0.000 3.155 199 H HA 0.530 5.086 4.556 0.000 0.000 0.328 199 H C -0.422 174.925 175.328 0.031 0.000 1.059 199 H CA -0.018 55.961 56.048 -0.116 0.000 1.378 199 H CB 0.554 30.162 29.762 -0.256 0.000 1.998 199 H HN 0.788 nan 8.280 nan 0.000 0.480 200 A N 3.748 126.431 122.820 -0.230 0.000 2.302 200 A HA 0.714 5.034 4.320 0.000 0.000 0.285 200 A C -0.467 176.899 177.584 -0.362 0.000 1.105 200 A CA 0.217 52.158 52.037 -0.159 0.000 0.816 200 A CB -0.068 18.936 19.000 0.007 0.000 1.067 200 A HN 0.766 nan 8.150 nan 0.000 0.489 201 I N -1.837 118.634 120.570 -0.166 0.000 3.334 201 I HA 0.688 4.858 4.170 0.000 0.000 0.316 201 I C -0.442 175.622 176.117 -0.089 0.000 1.251 201 I CA -0.995 60.205 61.300 -0.167 0.000 0.929 201 I CB 1.872 39.795 38.000 -0.127 0.000 1.317 201 I HN 0.659 nan 8.210 nan 0.000 0.479 202 R N 1.951 122.402 120.500 -0.082 0.000 2.360 202 R HA 0.781 5.121 4.340 0.000 0.000 0.318 202 R C -1.702 174.581 176.300 -0.029 0.000 0.950 202 R CA -0.454 55.628 56.100 -0.030 0.000 0.837 202 R CB 0.848 31.145 30.300 -0.005 0.000 1.165 202 R HN 0.764 nan 8.270 nan 0.000 0.458 203 I N 6.966 127.518 120.570 -0.029 0.000 2.353 203 I HA 0.188 4.358 4.170 0.000 0.000 0.293 203 I C 0.689 176.886 176.117 0.133 0.000 0.992 203 I CA -0.630 60.675 61.300 0.008 0.000 1.268 203 I CB 1.592 39.522 38.000 -0.117 0.000 1.387 203 I HN 0.725 nan 8.210 nan 0.000 0.478 204 L N 3.053 124.405 121.223 0.216 0.000 3.259 204 L HA 0.797 5.137 4.340 0.000 0.000 0.292 204 L C 0.283 177.354 176.870 0.335 0.000 1.219 204 L CA -0.266 54.729 54.840 0.259 0.000 1.035 204 L CB 0.561 42.729 42.059 0.181 0.000 1.424 204 L HN 0.682 nan 8.230 nan 0.000 0.603 205 G N -0.573 108.494 108.800 0.444 0.000 2.322 205 G HA2 0.415 4.375 3.960 0.000 0.000 0.295 205 G HA3 0.415 4.375 3.960 0.000 0.000 0.295 205 G C -2.480 172.794 174.900 0.623 0.000 1.369 205 G CA -0.191 45.164 45.100 0.425 0.000 0.821 205 G HN 0.384 nan 8.290 nan 0.000 0.536 206 W N -1.179 120.289 121.300 0.281 0.000 3.039 206 W HA 0.929 5.590 4.660 0.000 0.000 0.354 206 W C 0.185 176.558 176.519 -0.243 0.000 1.206 206 W CA -0.978 56.333 57.345 -0.056 0.000 1.134 206 W CB 1.252 30.542 29.460 -0.283 0.000 1.493 206 W HN 1.769 nan 8.180 nan 0.000 0.591 207 G N 0.079 108.604 108.800 -0.459 0.000 2.320 207 G HA2 0.462 4.422 3.960 0.000 0.000 0.296 207 G HA3 0.462 4.422 3.960 0.000 0.000 0.296 207 G C -2.268 172.143 174.900 -0.814 0.000 1.306 207 G CA -1.009 43.754 45.100 -0.562 0.000 0.836 207 G HN 0.807 nan 8.290 nan 0.000 0.517 208 I N 0.120 120.508 120.570 -0.304 0.000 2.436 208 I HA 0.556 4.726 4.170 0.000 0.000 0.289 208 I C -0.588 175.631 176.117 0.170 0.000 1.010 208 I CA -0.694 60.540 61.300 -0.110 0.000 1.098 208 I CB 1.549 39.519 38.000 -0.051 0.000 1.266 208 I HN 0.732 nan 8.210 nan 0.000 0.434 209 E N 6.458 126.849 120.200 0.317 0.000 2.255 209 E HA 0.333 4.683 4.350 0.000 0.000 0.245 209 E C -0.899 175.784 176.600 0.138 0.000 0.909 209 E CA -0.335 56.224 56.400 0.265 0.000 0.747 209 E CB 0.379 30.252 29.700 0.288 0.000 1.215 209 E HN 0.537 nan 8.360 nan 0.000 0.424 210 N N 3.786 122.537 118.700 0.084 0.000 2.699 210 N HA -0.197 4.543 4.740 0.000 0.000 0.257 210 N C 0.554 176.090 175.510 0.044 0.000 1.077 210 N CA 1.473 54.554 53.050 0.052 0.000 0.702 210 N CB -1.342 37.171 38.487 0.044 0.000 0.886 210 N HN 0.966 nan 8.380 nan 0.000 0.549 211 G N -2.914 105.907 108.800 0.035 0.000 2.347 211 G HA2 -0.341 3.619 3.960 0.000 0.000 0.247 211 G HA3 -0.341 3.619 3.960 0.000 0.000 0.247 211 G C 0.062 174.973 174.900 0.018 0.000 1.037 211 G CA 0.372 45.483 45.100 0.020 0.000 0.622 211 G HN 0.707 nan 8.290 nan 0.000 0.521 212 V N 3.089 123.030 119.914 0.045 0.000 2.370 212 V HA 0.522 4.642 4.120 0.000 0.000 0.279 212 V C -1.921 174.198 176.094 0.043 0.000 1.029 212 V CA -1.570 60.759 62.300 0.049 0.000 0.870 212 V CB 1.701 33.573 31.823 0.083 0.000 0.984 212 V HN 0.151 nan 8.190 nan 0.000 0.451 213 P HA 0.387 nan 4.420 nan 0.000 0.279 213 P C -1.432 175.760 177.300 -0.179 0.000 1.239 213 P CA -0.056 62.926 63.100 -0.196 0.000 0.789 213 P CB 0.408 31.980 31.700 -0.213 0.000 0.933 214 Y N -0.751 119.472 120.300 -0.128 0.000 2.588 214 Y HA 0.681 5.231 4.550 -0.000 0.000 0.343 214 Y C -1.587 174.204 175.900 -0.182 0.000 1.065 214 Y CA -1.944 56.091 58.100 -0.108 0.000 1.038 214 Y CB 0.602 39.091 38.460 0.048 0.000 1.297 214 Y HN 0.303 nan 8.280 nan 0.000 0.467 215 W N 3.200 124.692 121.300 0.320 0.000 2.365 215 W HA 0.553 5.213 4.660 0.000 0.000 0.316 215 W C -0.715 176.010 176.519 0.345 0.000 1.164 215 W CA -0.736 56.779 57.345 0.283 0.000 1.204 215 W CB 1.503 31.046 29.460 0.139 0.000 1.213 215 W HN 0.563 nan 8.180 nan 0.000 0.539 216 L N 5.194 126.750 121.223 0.554 0.000 2.281 216 L HA 0.561 4.901 4.340 0.000 0.000 0.285 216 L C -0.694 176.247 176.870 0.117 0.000 1.074 216 L CA -0.150 54.858 54.840 0.279 0.000 0.817 216 L CB 0.354 42.547 42.059 0.223 0.000 1.168 216 L HN 0.212 nan 8.230 nan 0.000 0.434 217 V N 5.100 124.944 119.914 -0.118 0.000 2.638 217 V HA 0.753 4.873 4.120 0.000 0.000 0.306 217 V C -0.013 175.947 176.094 -0.222 0.000 1.052 217 V CA -0.549 61.521 62.300 -0.385 0.000 0.885 217 V CB 1.561 32.721 31.823 -1.106 0.000 0.999 217 V HN 0.946 nan 8.190 nan 0.000 0.424 218 A N 3.632 126.438 122.820 -0.023 0.000 2.290 218 A HA 0.740 5.060 4.320 0.000 0.000 0.310 218 A C -0.237 177.293 177.584 -0.090 0.000 1.202 218 A CA -0.360 51.676 52.037 -0.002 0.000 0.837 218 A CB 0.573 19.575 19.000 0.003 0.000 1.139 218 A HN 0.740 nan 8.150 nan 0.000 0.509 219 N N 0.550 119.222 118.700 -0.047 0.000 2.472 219 N HA 0.376 5.116 4.740 0.000 0.000 0.289 219 N C 0.360 175.701 175.510 -0.282 0.000 1.156 219 N CA -0.016 52.939 53.050 -0.159 0.000 0.940 219 N CB 1.585 39.920 38.487 -0.253 0.000 1.200 219 N HN 0.513 nan 8.380 nan 0.000 0.511 220 S N 0.637 116.102 115.700 -0.393 0.000 2.519 220 S HA 0.220 4.690 4.470 0.000 0.000 0.245 220 S C -0.364 174.061 174.600 -0.293 0.000 1.152 220 S CA -0.644 57.346 58.200 -0.351 0.000 1.175 220 S CB -0.534 62.413 63.200 -0.420 0.000 0.829 220 S HN 0.511 nan 8.310 nan 0.000 0.472 221 W N 2.618 123.636 121.300 -0.470 0.000 2.817 221 W HA 0.509 5.169 4.660 0.000 0.000 0.433 221 W C 0.664 177.059 176.519 -0.207 0.000 0.838 221 W CA -1.773 55.167 57.345 -0.674 0.000 2.356 221 W CB -1.648 27.341 29.460 -0.786 0.000 1.216 221 W HN 0.406 nan 8.180 nan 0.000 0.793 222 N N 0.158 118.875 118.700 0.028 0.000 6.799 222 N HA -0.261 4.479 4.740 0.000 0.000 0.418 222 N C 0.870 176.459 175.510 0.131 0.000 0.942 222 N CA 1.565 54.658 53.050 0.072 0.000 1.476 222 N CB -0.640 37.916 38.487 0.115 0.000 0.802 222 N HN 0.146 nan 8.380 nan 0.000 0.350 223 A N 0.053 122.936 122.820 0.105 0.000 2.195 223 A HA -0.007 4.313 4.320 0.000 0.000 0.210 223 A C 1.163 178.833 177.584 0.142 0.000 1.165 223 A CA 1.451 53.555 52.037 0.111 0.000 0.806 223 A CB -0.168 18.875 19.000 0.072 0.000 0.847 223 A HN 0.692 nan 8.150 nan 0.000 0.482 224 D N -2.021 118.471 120.400 0.153 0.000 2.328 224 D HA -0.027 4.613 4.640 0.000 0.000 0.226 224 D C 0.317 176.720 176.300 0.170 0.000 1.066 224 D CA -0.313 53.764 54.000 0.128 0.000 0.861 224 D CB -0.355 40.502 40.800 0.096 0.000 0.912 224 D HN 0.547 nan 8.370 nan 0.000 0.521 225 W N 1.592 122.961 121.300 0.116 0.000 2.448 225 W HA 0.460 5.120 4.660 0.000 0.000 0.339 225 W C 1.182 177.799 176.519 0.163 0.000 1.124 225 W CA 0.972 58.414 57.345 0.161 0.000 1.262 225 W CB 1.084 30.707 29.460 0.271 0.000 1.251 225 W HN 0.212 nan 8.180 nan 0.000 0.597 226 G N 3.151 111.172 108.800 -1.300 0.000 2.602 226 G HA2 -0.391 3.569 3.960 0.000 0.000 0.306 226 G HA3 -0.391 3.569 3.960 0.000 0.000 0.306 226 G C -0.198 174.531 174.900 -0.284 0.000 1.301 226 G CA 0.713 45.170 45.100 -1.071 0.000 0.974 226 G HN 0.745 nan 8.290 nan 0.000 0.547 227 D N 2.175 122.592 120.400 0.028 0.000 2.558 227 D HA 0.278 4.919 4.640 0.000 0.000 0.221 227 D C 1.027 177.465 176.300 0.230 0.000 1.143 227 D CA 0.192 54.265 54.000 0.122 0.000 1.010 227 D CB -1.260 39.675 40.800 0.225 0.000 1.068 227 D HN 0.424 nan 8.370 nan 0.000 0.511 228 N N 2.081 120.874 118.700 0.156 0.000 2.741 228 N HA -0.204 4.536 4.740 0.000 0.000 0.250 228 N C 1.087 176.709 175.510 0.188 0.000 1.115 228 N CA 1.257 54.421 53.050 0.191 0.000 0.724 228 N CB -1.343 37.295 38.487 0.252 0.000 1.090 228 N HN 0.652 nan 8.380 nan 0.000 0.558 229 G N -2.373 106.576 108.800 0.248 0.000 2.241 229 G HA2 -0.330 3.630 3.960 0.000 0.000 0.244 229 G HA3 -0.330 3.630 3.960 0.000 0.000 0.244 229 G C 0.173 175.217 174.900 0.240 0.000 0.998 229 G CA 0.402 45.665 45.100 0.272 0.000 0.621 229 G HN 0.357 nan 8.290 nan 0.000 0.519 230 F N 0.503 120.661 119.950 0.347 0.000 2.375 230 F HA 0.806 5.333 4.527 0.000 0.000 0.317 230 F C 0.554 176.653 175.800 0.499 0.000 1.124 230 F CA -0.186 58.004 58.000 0.315 0.000 1.050 230 F CB 0.846 39.935 39.000 0.148 0.000 1.314 230 F HN 0.330 nan 8.300 nan 0.000 0.511 231 F N -1.698 118.491 119.950 0.398 0.000 2.719 231 F HA 0.646 5.173 4.527 0.000 0.000 0.309 231 F C -1.996 173.862 175.800 0.097 0.000 1.138 231 F CA -1.645 56.432 58.000 0.129 0.000 0.943 231 F CB 1.212 40.075 39.000 -0.228 0.000 1.304 231 F HN 0.290 nan 8.300 nan 0.000 0.445 232 K N 2.610 123.184 120.400 0.291 0.000 2.156 232 K HA 0.802 5.122 4.320 0.000 0.000 0.254 232 K C -1.555 175.297 176.600 0.421 0.000 0.950 232 K CA -0.931 55.468 56.287 0.187 0.000 0.849 232 K CB 2.894 35.274 32.500 -0.199 0.000 1.100 232 K HN 0.814 nan 8.250 nan 0.000 0.434 233 I N 2.107 122.938 120.570 0.434 0.000 2.656 233 I HA 0.227 4.397 4.170 0.000 0.000 0.292 233 I C -0.799 175.536 176.117 0.363 0.000 1.144 233 I CA -1.142 60.435 61.300 0.461 0.000 1.038 233 I CB 1.433 39.725 38.000 0.487 0.000 1.244 233 I HN 0.608 nan 8.210 nan 0.000 0.420 234 L N 6.645 127.986 121.223 0.197 0.000 2.693 234 L HA -0.047 4.293 4.340 0.000 0.000 0.292 234 L C 0.111 177.088 176.870 0.178 0.000 1.243 234 L CA 0.949 55.843 54.840 0.089 0.000 0.903 234 L CB 0.045 42.016 42.059 -0.146 0.000 1.160 234 L HN 0.654 nan 8.230 nan 0.000 0.496 235 R N 3.085 123.578 120.500 -0.011 0.000 2.637 235 R HA 0.589 4.929 4.340 0.000 0.000 0.291 235 R C 0.573 176.830 176.300 -0.071 0.000 0.963 235 R CA 0.331 56.327 56.100 -0.173 0.000 0.901 235 R CB 1.668 31.398 30.300 -0.951 0.000 1.160 235 R HN 0.781 nan 8.270 nan 0.000 0.457 236 G N 3.244 112.078 108.800 0.056 0.000 2.475 236 G HA2 -0.295 3.665 3.960 0.000 0.000 0.209 236 G HA3 -0.295 3.665 3.960 0.000 0.000 0.209 236 G C -0.290 174.667 174.900 0.094 0.000 1.127 236 G CA 0.208 45.333 45.100 0.042 0.000 0.681 236 G HN 0.643 nan 8.290 nan 0.000 0.517 237 E N 1.133 121.410 120.200 0.129 0.000 2.663 237 E HA 0.493 4.843 4.350 0.000 0.000 0.240 237 E C 0.654 177.354 176.600 0.166 0.000 1.227 237 E CA -0.024 56.455 56.400 0.132 0.000 1.528 237 E CB -0.481 29.294 29.700 0.124 0.000 1.472 237 E HN 0.545 nan 8.360 nan 0.000 0.433 238 N N 1.835 120.639 118.700 0.175 0.000 2.654 238 N HA -0.291 4.449 4.740 0.000 0.000 0.248 238 N C -0.417 175.206 175.510 0.190 0.000 1.116 238 N CA 0.108 53.258 53.050 0.168 0.000 0.730 238 N CB -0.567 37.982 38.487 0.103 0.000 1.040 238 N HN 0.584 nan 8.380 nan 0.000 0.548 239 H N 0.167 119.342 119.070 0.175 0.000 3.237 239 H HA -0.075 4.481 4.556 0.000 0.000 0.270 239 H C 1.069 176.538 175.328 0.235 0.000 0.900 239 H CA 1.701 57.862 56.048 0.188 0.000 1.415 239 H CB 0.064 29.949 29.762 0.205 0.000 1.484 239 H HN 0.499 nan 8.280 nan 0.000 0.540 240 C N 3.003 122.258 119.300 -0.075 0.000 4.358 240 C HA -0.209 4.251 4.460 0.000 0.000 0.287 240 C C 1.681 176.789 174.990 0.196 0.000 1.414 240 C CA 1.046 60.141 59.018 0.128 0.000 1.949 240 C CB -2.305 25.666 27.740 0.386 0.000 1.274 240 C HN 1.241 nan 8.230 nan 0.000 0.793 241 G N -0.418 108.466 108.800 0.139 0.000 2.168 241 G HA2 -0.327 3.633 3.960 0.000 0.000 0.257 241 G HA3 -0.327 3.633 3.960 0.000 0.000 0.257 241 G C 0.558 175.548 174.900 0.149 0.000 0.997 241 G CA 0.536 45.712 45.100 0.126 0.000 0.708 241 G HN 1.094 nan 8.290 nan 0.000 0.520 242 I N 0.343 121.031 120.570 0.197 0.000 2.381 242 I HA -0.078 4.092 4.170 0.000 0.000 0.255 242 I C 1.838 177.953 176.117 -0.002 0.000 1.140 242 I CA 2.291 63.661 61.300 0.118 0.000 1.404 242 I CB -0.055 38.031 38.000 0.144 0.000 1.075 242 I HN 0.447 nan 8.210 nan 0.000 0.433 243 E N -1.274 118.953 120.200 0.045 0.000 2.451 243 E HA 0.150 4.500 4.350 0.000 0.000 0.194 243 E C 1.674 178.271 176.600 -0.005 0.000 1.027 243 E CA 0.115 56.510 56.400 -0.010 0.000 0.914 243 E CB 0.268 30.018 29.700 0.083 0.000 1.054 243 E HN 0.304 nan 8.360 nan 0.000 0.461 244 S N 0.322 116.029 115.700 0.013 0.000 2.492 244 S HA 0.087 4.557 4.470 0.000 0.000 0.218 244 S C 0.791 175.392 174.600 0.003 0.000 1.016 244 S CA 0.164 58.374 58.200 0.017 0.000 0.916 244 S CB 0.321 63.544 63.200 0.038 0.000 0.791 244 S HN 0.102 nan 8.310 nan 0.000 0.513 245 E N 1.152 121.349 120.200 -0.006 0.000 3.646 245 E HA 0.261 4.611 4.350 0.000 0.000 0.211 245 E C -1.070 175.503 176.600 -0.045 0.000 1.034 245 E CA -0.120 56.275 56.400 -0.008 0.000 1.341 245 E CB 0.419 30.135 29.700 0.027 0.000 1.202 245 E HN 0.183 nan 8.360 nan 0.000 0.447 246 I N 1.817 122.339 120.570 -0.081 0.000 2.452 246 I HA 0.155 4.325 4.170 0.000 0.000 0.287 246 I C 0.172 176.197 176.117 -0.153 0.000 1.079 246 I CA -0.176 61.046 61.300 -0.129 0.000 1.387 246 I CB 0.422 38.335 38.000 -0.146 0.000 1.404 246 I HN -0.102 nan 8.210 nan 0.000 0.522 247 V N 5.554 125.316 119.914 -0.253 0.000 2.823 247 V HA 0.949 5.069 4.120 0.000 0.000 0.312 247 V C 0.131 175.661 176.094 -0.940 0.000 1.072 247 V CA -0.532 61.486 62.300 -0.470 0.000 0.937 247 V CB 1.887 33.459 31.823 -0.418 0.000 1.013 247 V HN 0.985 nan 8.190 nan 0.000 0.430 248 A N 2.017 124.069 122.820 -1.280 0.000 2.493 248 A HA 1.057 5.377 4.320 0.000 0.000 0.300 248 A C -0.364 176.286 177.584 -1.557 0.000 1.152 248 A CA -0.129 50.967 52.037 -1.567 0.000 0.643 248 A CB 1.610 20.175 19.000 -0.724 0.000 1.316 248 A HN 1.900 nan 8.150 nan 0.000 0.469 249 G N -1.074 107.203 108.800 -0.871 0.000 2.466 249 G HA2 0.553 4.513 3.960 0.000 0.000 0.291 249 G HA3 0.553 4.513 3.960 0.000 0.000 0.291 249 G C -1.859 173.202 174.900 0.268 0.000 1.460 249 G CA -0.491 44.506 45.100 -0.171 0.000 0.791 249 G HN 0.798 nan 8.290 nan 0.000 0.505 250 I N 0.903 121.656 120.570 0.306 0.000 2.465 250 I HA 0.366 4.536 4.170 0.000 0.000 0.291 250 I C -2.513 173.664 176.117 0.100 0.000 1.014 250 I CA -2.227 59.212 61.300 0.232 0.000 1.093 250 I CB 2.194 40.345 38.000 0.251 0.000 1.267 250 I HN 0.102 nan 8.210 nan 0.000 0.431 251 P HA 0.230 nan 4.420 nan 0.000 0.275 251 P C -0.329 176.825 177.300 -0.243 0.000 1.227 251 P CA -0.450 62.620 63.100 -0.051 0.000 0.781 251 P CB 0.697 32.443 31.700 0.076 0.000 0.906 252 R N 1.757 122.189 120.500 -0.113 0.000 2.643 252 R HA 0.237 4.577 4.340 0.000 0.000 0.270 252 R C 0.175 176.490 176.300 0.024 0.000 1.061 252 R CA 0.405 56.473 56.100 -0.054 0.000 1.107 252 R CB 0.040 30.347 30.300 0.012 0.000 0.999 252 R HN 0.424 nan 8.270 nan 0.000 0.460 253 T N 0.000 114.572 114.554 0.030 0.000 3.816 253 T HA 0.000 4.350 4.350 0.000 0.000 0.228 253 T CA 0.000 62.160 62.100 0.099 0.000 1.349 253 T CB 0.000 68.912 68.868 0.073 0.000 0.612 253 T HN 0.000 nan 8.240 nan 0.000 0.658