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 3btu_1_A DATA FIRST_RESID 16 DATA SEQUENCE APIRVGFVGL NAAKGWAIKT HYPAILQLSS QFQITALYSP KIETSIATIQ DATA SEQUENCE RLKLSNATAF PTLESFASSS TIDMIVIAIQ VASHYEVVMP LLEFSKNNPN DATA SEQUENCE LKYLFVEWAL ACSLDQAESI YKAAAERGVQ TIISLQGRKS PYILRAKELI DATA SEQUENCE SQGYIGDINS IEIAGNGGWY GYERPVKSPK YIYEIGNGVD LVTTTFGHTI DATA SEQUENCE DILQYMTSSY FSRINAMVFN NIPEQELIDE RGNRLGQRVP KTVPDHLLFQ DATA SEQUENCE GTLLNGNVPV SCSFKGGKPT KKFTKNLVID IHGTKGDLKL EGDAGFAEIS DATA SEQUENCE NLVLYYSGTR XXXXXXXXXX XXXXXXXXXX XKEIMKVYHL RNYNAIVGNI DATA SEQUENCE HRLYQSISDF HFNTXXXXXX XSQFVMQGFD FEGFPTLMDA LILHRLIESV DATA SEQUENCE YKSNMMGSTL NVSNISHYSL 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 16 A HA 0.000 nan 4.320 nan 0.000 0.244 16 A C 0.000 177.744 177.584 0.267 0.000 1.274 16 A CA 0.000 52.165 52.037 0.213 0.000 0.836 16 A CB 0.000 19.209 19.000 0.347 0.000 0.831 17 P HA 0.191 nan 4.420 nan 0.000 0.267 17 P C -0.077 177.281 177.300 0.097 0.000 1.195 17 P CA 0.385 63.562 63.100 0.129 0.000 0.773 17 P CB 0.419 32.168 31.700 0.081 0.000 0.837 18 I N 2.757 123.322 120.570 -0.009 0.000 2.416 18 I HA 0.121 4.291 4.170 -0.000 0.000 0.288 18 I C 1.014 177.220 176.117 0.149 0.000 1.051 18 I CA -0.299 60.980 61.300 -0.035 0.000 1.375 18 I CB 0.432 38.295 38.000 -0.228 0.000 1.407 18 I HN 0.136 nan 8.210 nan 0.000 0.516 19 R N 6.080 126.663 120.500 0.137 0.000 2.196 19 R HA 0.395 4.735 4.340 -0.000 0.000 0.340 19 R C -0.938 175.477 176.300 0.191 0.000 1.043 19 R CA -0.580 55.614 56.100 0.158 0.000 0.883 19 R CB 0.878 31.241 30.300 0.106 0.000 1.078 19 R HN 0.332 nan 8.270 nan 0.000 0.462 20 V N 2.497 122.562 119.914 0.251 0.000 2.407 20 V HA 0.363 4.483 4.120 -0.000 0.000 0.278 20 V C 0.757 177.008 176.094 0.262 0.000 1.037 20 V CA -0.540 61.928 62.300 0.281 0.000 0.900 20 V CB 1.675 33.727 31.823 0.383 0.000 0.983 20 V HN 0.916 nan 8.190 nan 0.000 0.459 21 G N 3.752 112.674 108.800 0.204 0.000 2.370 21 G HA2 0.585 4.544 3.960 -0.000 0.000 0.317 21 G HA3 0.585 4.544 3.960 -0.000 0.000 0.317 21 G C -1.245 173.901 174.900 0.410 0.000 1.162 21 G CA -0.271 44.991 45.100 0.269 0.000 0.922 21 G HN 0.486 nan 8.290 nan 0.000 0.454 22 F N 3.122 123.274 119.950 0.336 0.000 2.402 22 F HA 0.425 4.952 4.527 -0.000 0.000 0.355 22 F C -0.022 175.787 175.800 0.014 0.000 1.123 22 F CA -0.582 57.504 58.000 0.143 0.000 1.021 22 F CB 2.235 41.280 39.000 0.075 0.000 1.160 22 F HN 0.223 nan 8.300 nan 0.000 0.451 23 V N 5.005 124.903 119.914 -0.028 0.000 2.277 23 V HA 0.558 4.678 4.120 -0.000 0.000 0.269 23 V C 0.466 176.548 176.094 -0.019 0.000 1.036 23 V CA 0.281 62.520 62.300 -0.102 0.000 0.821 23 V CB 0.570 32.300 31.823 -0.155 0.000 1.052 23 V HN 1.027 nan 8.190 nan 0.000 0.462 24 G N 4.419 113.257 108.800 0.063 0.000 2.273 24 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.162 24 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.162 24 G C -0.262 174.723 174.900 0.140 0.000 1.006 24 G CA -0.452 44.692 45.100 0.073 0.000 0.704 24 G HN 0.587 nan 8.290 nan 0.000 0.487 25 L N 2.650 123.990 121.223 0.194 0.000 2.462 25 L HA 0.520 4.860 4.340 -0.000 0.000 0.283 25 L C 0.069 176.871 176.870 -0.114 0.000 1.166 25 L CA -0.922 53.879 54.840 -0.064 0.000 0.964 25 L CB -0.063 41.728 42.059 -0.446 0.000 1.294 25 L HN 0.233 nan 8.230 nan 0.000 0.449 26 N N 3.861 122.509 118.700 -0.086 0.000 2.426 26 N HA 0.258 4.998 4.740 -0.000 0.000 0.257 26 N C -0.019 175.410 175.510 -0.135 0.000 1.002 26 N CA 0.011 53.002 53.050 -0.098 0.000 0.942 26 N CB 1.805 40.257 38.487 -0.058 0.000 1.112 26 N HN 0.609 nan 8.380 nan 0.000 0.499 27 A N 2.918 125.637 122.820 -0.169 0.000 2.728 27 A HA 0.492 4.812 4.320 -0.000 0.000 0.258 27 A C 0.950 178.452 177.584 -0.137 0.000 1.454 27 A CA 0.490 52.404 52.037 -0.206 0.000 1.146 27 A CB -0.645 18.208 19.000 -0.245 0.000 0.985 27 A HN 0.808 nan 8.150 nan 0.000 0.603 28 A N -1.159 121.600 122.820 -0.100 0.000 1.602 28 A HA 0.334 4.653 4.320 -0.000 0.000 0.198 28 A C 0.631 178.185 177.584 -0.050 0.000 1.957 28 A CA 0.106 52.101 52.037 -0.070 0.000 1.550 28 A CB 0.490 19.454 19.000 -0.059 0.000 1.537 28 A HN 0.226 nan 8.150 nan 0.000 0.312 29 K N -0.699 119.676 120.400 -0.041 0.000 2.279 29 K HA 0.670 4.989 4.320 -0.000 0.000 0.238 29 K C 0.504 177.108 176.600 0.008 0.000 1.084 29 K CA 0.234 56.512 56.287 -0.015 0.000 0.885 29 K CB 1.102 33.598 32.500 -0.007 0.000 1.319 29 K HN 1.397 nan 8.250 nan 0.000 0.494 30 G N 0.551 109.382 108.800 0.051 0.000 2.615 30 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.218 30 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.218 30 G C -0.044 174.968 174.900 0.187 0.000 1.339 30 G CA 0.134 45.306 45.100 0.119 0.000 0.884 30 G HN 0.611 nan 8.290 nan 0.000 0.559 31 W N 0.264 121.593 121.300 0.049 0.000 2.893 31 W HA 0.428 5.088 4.660 -0.000 0.000 0.253 31 W C 2.326 178.918 176.519 0.122 0.000 1.171 31 W CA 1.665 59.057 57.345 0.078 0.000 1.480 31 W CB -0.280 29.238 29.460 0.098 0.000 0.963 31 W HN 1.092 nan 8.180 nan 0.000 0.637 32 A N 1.342 124.367 122.820 0.342 0.000 1.972 32 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 32 A C 1.783 179.451 177.584 0.140 0.000 1.169 32 A CA 1.740 53.976 52.037 0.332 0.000 0.635 32 A CB -0.950 18.235 19.000 0.308 0.000 0.810 32 A HN 0.223 nan 8.150 nan 0.000 0.446 33 I N -0.600 119.979 120.570 0.015 0.000 2.454 33 I HA -0.167 4.002 4.170 -0.000 0.000 0.254 33 I C 1.709 177.821 176.117 -0.009 0.000 1.156 33 I CA 1.605 62.878 61.300 -0.045 0.000 1.433 33 I CB -0.111 37.826 38.000 -0.105 0.000 1.082 33 I HN 0.243 nan 8.210 nan 0.000 0.432 34 K N -1.123 119.213 120.400 -0.106 0.000 2.353 34 K HA 0.142 4.462 4.320 -0.000 0.000 0.195 34 K C 1.416 177.893 176.600 -0.204 0.000 1.031 34 K CA 0.919 57.100 56.287 -0.177 0.000 1.079 34 K CB 0.403 32.729 32.500 -0.290 0.000 0.857 34 K HN 0.499 nan 8.250 nan 0.000 0.535 35 T N -2.641 111.829 114.554 -0.139 0.000 3.397 35 T HA 0.066 4.416 4.350 -0.000 0.000 0.233 35 T C 1.710 176.418 174.700 0.013 0.000 0.969 35 T CA -0.155 61.902 62.100 -0.072 0.000 1.316 35 T CB -0.410 68.452 68.868 -0.009 0.000 1.175 35 T HN 0.016 nan 8.240 nan 0.000 0.381 36 H N -0.063 119.062 119.070 0.093 0.000 2.267 36 H HA -0.074 4.482 4.556 -0.000 0.000 0.297 36 H C 2.226 177.508 175.328 -0.076 0.000 1.080 36 H CA 2.343 58.440 56.048 0.082 0.000 1.278 36 H CB -0.428 29.556 29.762 0.369 0.000 1.365 36 H HN 0.364 nan 8.280 nan 0.000 0.489 37 Y N 1.918 122.197 120.300 -0.034 0.000 2.053 37 Y HA -0.163 4.387 4.550 -0.000 0.000 0.277 37 Y C -0.675 175.151 175.900 -0.124 0.000 1.159 37 Y CA 1.540 59.549 58.100 -0.152 0.000 1.125 37 Y CB -1.351 36.999 38.460 -0.184 0.000 0.969 37 Y HN 0.121 nan 8.280 nan 0.000 0.492 38 P HA -0.222 nan 4.420 nan 0.000 0.216 38 P C 1.407 178.571 177.300 -0.225 0.000 1.150 38 P CA 2.636 65.577 63.100 -0.266 0.000 0.843 38 P CB -0.378 31.250 31.700 -0.121 0.000 0.787 39 A N -0.691 122.019 122.820 -0.182 0.000 1.873 39 A HA -0.163 4.157 4.320 -0.000 0.000 0.215 39 A C 2.245 179.656 177.584 -0.287 0.000 1.186 39 A CA 1.369 53.317 52.037 -0.150 0.000 0.616 39 A CB -1.575 17.298 19.000 -0.211 0.000 0.823 39 A HN 0.090 nan 8.150 nan 0.000 0.442 40 I N -0.784 119.527 120.570 -0.431 0.000 2.208 40 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 40 I C 2.370 178.381 176.117 -0.177 0.000 1.097 40 I CA 0.995 62.090 61.300 -0.341 0.000 1.363 40 I CB -0.362 37.482 38.000 -0.261 0.000 1.051 40 I HN 0.250 nan 8.210 nan 0.000 0.413 41 L N 0.482 121.536 121.223 -0.282 0.000 1.997 41 L HA -0.296 4.044 4.340 -0.000 0.000 0.216 41 L C 2.474 179.288 176.870 -0.092 0.000 1.074 41 L CA 1.970 56.672 54.840 -0.230 0.000 0.763 41 L CB -0.862 40.975 42.059 -0.370 0.000 0.890 41 L HN 0.291 nan 8.230 nan 0.000 0.434 42 Q N -1.104 118.667 119.800 -0.048 0.000 2.541 42 Q HA -0.048 4.292 4.340 -0.000 0.000 0.215 42 Q C 0.382 176.444 176.000 0.103 0.000 0.977 42 Q CA 0.491 56.329 55.803 0.058 0.000 0.934 42 Q CB -0.022 28.808 28.738 0.152 0.000 0.988 42 Q HN 0.446 nan 8.270 nan 0.000 0.521 43 L N 0.288 121.543 121.223 0.053 0.000 3.083 43 L HA 0.171 4.511 4.340 -0.000 0.000 0.286 43 L C 1.197 178.125 176.870 0.097 0.000 1.307 43 L CA -0.224 54.671 54.840 0.093 0.000 0.897 43 L CB 0.556 42.707 42.059 0.153 0.000 1.306 43 L HN 0.080 nan 8.230 nan 0.000 0.569 44 S N -1.524 114.206 115.700 0.049 0.000 2.442 44 S HA -0.168 4.302 4.470 -0.000 0.000 0.236 44 S C 1.958 176.582 174.600 0.041 0.000 1.007 44 S CA 1.284 59.510 58.200 0.043 0.000 0.965 44 S CB -0.136 63.074 63.200 0.016 0.000 0.773 44 S HN 0.596 nan 8.310 nan 0.000 0.504 45 S N 0.433 116.143 115.700 0.016 0.000 2.501 45 S HA 0.152 4.622 4.470 -0.000 0.000 0.220 45 S C 1.622 176.196 174.600 -0.043 0.000 0.997 45 S CA 0.056 58.246 58.200 -0.017 0.000 0.919 45 S CB -0.212 62.960 63.200 -0.046 0.000 0.778 45 S HN 0.630 nan 8.310 nan 0.000 0.523 46 Q N -0.628 119.143 119.800 -0.049 0.000 2.353 46 Q HA 0.459 4.799 4.340 -0.000 0.000 0.240 46 Q C -0.836 174.921 176.000 -0.404 0.000 0.868 46 Q CA 0.233 55.934 55.803 -0.170 0.000 0.944 46 Q CB 0.609 29.230 28.738 -0.195 0.000 1.104 46 Q HN 0.570 nan 8.270 nan 0.000 0.531 47 F N 0.307 120.332 119.950 0.125 0.000 2.547 47 F HA 0.517 5.044 4.527 -0.000 0.000 0.316 47 F C -0.578 175.276 175.800 0.091 0.000 1.121 47 F CA -1.038 57.035 58.000 0.122 0.000 0.911 47 F CB 2.163 41.241 39.000 0.131 0.000 1.179 47 F HN -0.279 nan 8.300 nan 0.000 0.443 48 Q N 3.145 123.118 119.800 0.288 0.000 2.263 48 Q HA 0.517 4.857 4.340 -0.000 0.000 0.266 48 Q C -1.125 175.005 176.000 0.216 0.000 1.002 48 Q CA -0.338 55.584 55.803 0.200 0.000 0.790 48 Q CB 1.844 30.666 28.738 0.141 0.000 1.272 48 Q HN 0.601 nan 8.270 nan 0.000 0.435 49 I N 3.309 124.002 120.570 0.204 0.000 2.517 49 I HA 0.060 4.230 4.170 -0.000 0.000 0.285 49 I C 0.601 176.834 176.117 0.193 0.000 1.106 49 I CA 0.379 61.812 61.300 0.222 0.000 1.402 49 I CB 0.970 39.087 38.000 0.194 0.000 1.399 49 I HN 0.753 nan 8.210 nan 0.000 0.535 50 T N 4.622 119.301 114.554 0.209 0.000 3.111 50 T HA 0.237 4.587 4.350 -0.000 0.000 0.236 50 T C 0.708 175.562 174.700 0.256 0.000 0.984 50 T CA 0.283 62.498 62.100 0.193 0.000 1.195 50 T CB 0.362 69.323 68.868 0.156 0.000 0.929 50 T HN 0.689 nan 8.240 nan 0.000 0.431 51 A N 0.819 123.807 122.820 0.281 0.000 2.261 51 A HA 0.816 5.136 4.320 -0.000 0.000 0.323 51 A C -1.316 176.579 177.584 0.519 0.000 1.107 51 A CA -0.411 51.877 52.037 0.418 0.000 0.883 51 A CB 0.817 19.861 19.000 0.075 0.000 1.251 51 A HN 0.339 nan 8.150 nan 0.000 0.502 52 L N -0.000 121.602 121.223 0.633 0.000 2.722 52 L HA 0.272 4.612 4.340 -0.000 0.000 0.244 52 L C -1.668 175.334 176.870 0.219 0.000 1.023 52 L CA -0.241 54.820 54.840 0.368 0.000 0.988 52 L CB 0.306 42.505 42.059 0.234 0.000 1.245 52 L HN 0.727 nan 8.230 nan 0.000 0.508 53 Y N 2.610 122.709 120.300 -0.335 0.000 2.301 53 Y HA 0.809 5.358 4.550 -0.000 0.000 0.325 53 Y C -0.033 175.717 175.900 -0.251 0.000 1.203 53 Y CA 0.127 57.980 58.100 -0.412 0.000 1.255 53 Y CB 1.422 39.288 38.460 -0.990 0.000 1.232 53 Y HN 0.628 nan 8.280 nan 0.000 0.501 54 S N 5.230 120.235 115.700 -1.157 0.000 2.570 54 S HA 0.302 4.771 4.470 -0.000 0.000 0.270 54 S C -2.304 171.643 174.600 -1.087 0.000 1.149 54 S CA -1.022 56.624 58.200 -0.924 0.000 0.837 54 S CB 1.949 64.910 63.200 -0.398 0.000 1.124 54 S HN 0.470 nan 8.310 nan 0.000 0.465 55 P HA -0.065 nan 4.420 nan 0.000 0.212 55 P C -0.436 176.743 177.300 -0.202 0.000 1.178 55 P CA 1.284 64.202 63.100 -0.304 0.000 0.915 55 P CB 0.089 31.689 31.700 -0.166 0.000 0.788 56 K N -0.233 120.066 120.400 -0.170 0.000 2.263 56 K HA 0.187 4.507 4.320 -0.000 0.000 0.282 56 K C 1.062 177.596 176.600 -0.110 0.000 1.089 56 K CA -0.216 56.009 56.287 -0.104 0.000 0.907 56 K CB 0.076 32.529 32.500 -0.077 0.000 1.148 56 K HN 0.004 nan 8.250 nan 0.000 0.470 57 I N 3.070 123.598 120.570 -0.070 0.000 2.502 57 I HA -0.358 3.812 4.170 -0.000 0.000 0.258 57 I C 1.184 177.277 176.117 -0.039 0.000 1.172 57 I CA 1.696 62.972 61.300 -0.040 0.000 1.430 57 I CB 0.180 38.188 38.000 0.013 0.000 1.086 57 I HN 0.672 nan 8.210 nan 0.000 0.440 58 E N 0.029 120.203 120.200 -0.043 0.000 2.077 58 E HA -0.256 4.094 4.350 -0.000 0.000 0.193 58 E C 2.104 178.675 176.600 -0.049 0.000 0.989 58 E CA 1.962 58.339 56.400 -0.039 0.000 0.800 58 E CB -0.626 29.052 29.700 -0.036 0.000 0.746 58 E HN 0.662 nan 8.360 nan 0.000 0.452 59 T N -0.854 113.661 114.554 -0.066 0.000 2.867 59 T HA -0.098 4.252 4.350 -0.000 0.000 0.268 59 T C 2.129 176.784 174.700 -0.074 0.000 1.057 59 T CA 1.368 63.423 62.100 -0.074 0.000 1.136 59 T CB -0.286 68.528 68.868 -0.090 0.000 0.874 59 T HN -0.007 nan 8.240 nan 0.000 0.466 60 S N 1.777 117.434 115.700 -0.072 0.000 2.356 60 S HA 0.048 4.518 4.470 -0.000 0.000 0.223 60 S C 1.990 176.573 174.600 -0.029 0.000 1.032 60 S CA 1.461 59.633 58.200 -0.046 0.000 1.005 60 S CB -0.497 62.694 63.200 -0.015 0.000 0.867 60 S HN 0.569 nan 8.310 nan 0.000 0.449 61 I N 1.980 122.535 120.570 -0.025 0.000 2.179 61 I HA -0.189 3.981 4.170 -0.000 0.000 0.242 61 I C 2.791 178.887 176.117 -0.035 0.000 1.088 61 I CA 1.090 62.376 61.300 -0.022 0.000 1.357 61 I CB -0.710 37.278 38.000 -0.021 0.000 1.051 61 I HN 0.249 nan 8.210 nan 0.000 0.409 62 A N 0.719 123.514 122.820 -0.043 0.000 1.917 62 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 62 A C 2.419 179.964 177.584 -0.065 0.000 1.182 62 A CA 2.730 54.737 52.037 -0.049 0.000 0.633 62 A CB -1.208 17.761 19.000 -0.051 0.000 0.819 62 A HN 0.415 nan 8.150 nan 0.000 0.448 63 T N 0.282 114.789 114.554 -0.078 0.000 2.674 63 T HA -0.077 4.273 4.350 -0.000 0.000 0.265 63 T C 1.768 176.401 174.700 -0.111 0.000 1.039 63 T CA 1.457 63.489 62.100 -0.113 0.000 1.150 63 T CB -0.427 68.364 68.868 -0.128 0.000 0.864 63 T HN 0.434 nan 8.240 nan 0.000 0.427 64 I N 0.839 121.368 120.570 -0.069 0.000 2.423 64 I HA -0.233 3.937 4.170 -0.000 0.000 0.254 64 I C 2.661 178.754 176.117 -0.040 0.000 1.151 64 I CA 1.362 62.636 61.300 -0.044 0.000 1.421 64 I CB -0.341 37.655 38.000 -0.006 0.000 1.079 64 I HN 0.342 nan 8.210 nan 0.000 0.431 65 Q N 0.393 120.167 119.800 -0.044 0.000 2.134 65 Q HA -0.156 4.184 4.340 -0.000 0.000 0.195 65 Q C 2.256 178.231 176.000 -0.042 0.000 0.958 65 Q CA 0.649 56.431 55.803 -0.034 0.000 0.840 65 Q CB 0.135 28.855 28.738 -0.030 0.000 0.918 65 Q HN 0.181 nan 8.270 nan 0.000 0.467 66 R N 0.744 121.207 120.500 -0.061 0.000 2.122 66 R HA -0.127 4.213 4.340 -0.000 0.000 0.236 66 R C 0.097 176.358 176.300 -0.064 0.000 1.129 66 R CA 1.473 57.533 56.100 -0.067 0.000 0.925 66 R CB -0.901 29.344 30.300 -0.092 0.000 0.850 66 R HN 0.195 nan 8.270 nan 0.000 0.431 67 L N 1.604 122.764 121.223 -0.105 0.000 2.281 67 L HA 0.326 4.666 4.340 -0.000 0.000 0.285 67 L C -0.061 176.799 176.870 -0.017 0.000 1.074 67 L CA -0.413 54.387 54.840 -0.066 0.000 0.817 67 L CB 1.168 43.099 42.059 -0.213 0.000 1.168 67 L HN 0.032 nan 8.230 nan 0.000 0.434 68 K N 5.206 125.621 120.400 0.025 0.000 2.686 68 K HA 0.193 4.513 4.320 -0.000 0.000 0.244 68 K C -0.509 176.117 176.600 0.043 0.000 1.262 68 K CA 0.084 56.386 56.287 0.025 0.000 1.199 68 K CB -0.414 32.101 32.500 0.025 0.000 1.428 68 K HN 0.611 nan 8.250 nan 0.000 0.247 69 L N 1.839 123.086 121.223 0.039 0.000 2.515 69 L HA -0.013 4.327 4.340 -0.000 0.000 0.281 69 L C 1.282 178.184 176.870 0.053 0.000 1.131 69 L CA -0.166 54.710 54.840 0.061 0.000 0.905 69 L CB 0.280 42.371 42.059 0.054 0.000 1.246 69 L HN 0.400 nan 8.230 nan 0.000 0.463 70 S N 1.762 117.495 115.700 0.056 0.000 2.400 70 S HA -0.116 4.354 4.470 -0.000 0.000 0.232 70 S C 1.277 175.908 174.600 0.052 0.000 1.025 70 S CA 1.261 59.489 58.200 0.046 0.000 0.993 70 S CB -0.069 63.157 63.200 0.044 0.000 0.808 70 S HN 0.710 nan 8.310 nan 0.000 0.478 71 N N 0.780 119.521 118.700 0.069 0.000 2.184 71 N HA 0.275 5.015 4.740 -0.000 0.000 0.206 71 N C -0.015 175.555 175.510 0.100 0.000 1.151 71 N CA 0.070 53.168 53.050 0.079 0.000 0.878 71 N CB 0.372 38.911 38.487 0.087 0.000 1.014 71 N HN 0.257 nan 8.380 nan 0.000 0.512 72 A N 1.130 124.009 122.820 0.097 0.000 2.488 72 A HA 0.382 4.702 4.320 -0.000 0.000 0.249 72 A C 0.113 177.764 177.584 0.112 0.000 1.083 72 A CA 0.487 52.596 52.037 0.121 0.000 0.768 72 A CB 0.129 19.184 19.000 0.093 0.000 1.017 72 A HN 0.039 nan 8.150 nan 0.000 0.496 73 T N 2.530 117.187 114.554 0.171 0.000 2.833 73 T HA 0.513 4.863 4.350 -0.000 0.000 0.297 73 T C 0.125 174.931 174.700 0.176 0.000 1.015 73 T CA 0.212 62.377 62.100 0.109 0.000 0.963 73 T CB 1.171 70.079 68.868 0.065 0.000 0.955 73 T HN 1.021 nan 8.240 nan 0.000 0.449 74 A N 4.113 126.984 122.820 0.084 0.000 2.444 74 A HA 0.539 4.858 4.320 -0.000 0.000 0.287 74 A C -0.206 177.440 177.584 0.105 0.000 1.195 74 A CA -0.105 52.011 52.037 0.132 0.000 0.858 74 A CB -0.627 18.406 19.000 0.054 0.000 1.117 74 A HN 0.701 nan 8.150 nan 0.000 0.521 75 F N 3.849 123.910 119.950 0.184 0.000 2.389 75 F HA 0.381 4.908 4.527 -0.000 0.000 0.337 75 F C -1.293 174.636 175.800 0.215 0.000 1.112 75 F CA -1.382 56.746 58.000 0.213 0.000 1.192 75 F CB 1.230 40.434 39.000 0.340 0.000 1.185 75 F HN 0.422 nan 8.300 nan 0.000 0.552 76 P HA 0.049 nan 4.420 nan 0.000 0.216 76 P C -0.055 177.430 177.300 0.308 0.000 1.151 76 P CA 0.830 64.062 63.100 0.220 0.000 0.863 76 P CB 0.137 31.901 31.700 0.107 0.000 0.790 77 T N -3.254 111.437 114.554 0.228 0.000 2.940 77 T HA 0.373 4.723 4.350 -0.000 0.000 0.288 77 T C 0.741 175.230 174.700 -0.352 0.000 1.045 77 T CA -0.750 61.386 62.100 0.061 0.000 1.018 77 T CB 0.807 69.657 68.868 -0.031 0.000 1.151 77 T HN -0.203 nan 8.240 nan 0.000 0.529 78 L N 0.419 121.243 121.223 -0.664 0.000 2.093 78 L HA 0.146 4.485 4.340 -0.000 0.000 0.208 78 L C 2.540 179.186 176.870 -0.374 0.000 1.085 78 L CA 1.851 56.189 54.840 -0.837 0.000 0.755 78 L CB -0.995 40.795 42.059 -0.448 0.000 0.904 78 L HN 0.965 nan 8.230 nan 0.000 0.435 79 E N -1.008 118.877 120.200 -0.525 0.000 2.106 79 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 79 E C 2.140 178.484 176.600 -0.427 0.000 0.984 79 E CA 1.160 56.990 56.400 -0.950 0.000 0.806 79 E CB -0.008 28.816 29.700 -1.459 0.000 0.750 79 E HN 0.695 nan 8.360 nan 0.000 0.458 80 S N -0.080 115.505 115.700 -0.192 0.000 2.402 80 S HA -0.153 4.316 4.470 -0.000 0.000 0.229 80 S C 1.858 176.471 174.600 0.022 0.000 1.021 80 S CA 0.745 58.977 58.200 0.053 0.000 0.974 80 S CB -0.543 62.806 63.200 0.247 0.000 0.800 80 S HN 0.435 nan 8.310 nan 0.000 0.484 81 F N 2.875 122.634 119.950 -0.319 0.000 2.118 81 F HA 0.300 4.827 4.527 -0.000 0.000 0.293 81 F C 2.491 177.976 175.800 -0.524 0.000 1.102 81 F CA 0.941 58.473 58.000 -0.780 0.000 1.247 81 F CB -0.815 37.902 39.000 -0.472 0.000 1.017 81 F HN 0.255 nan 8.300 nan 0.000 0.475 82 A N -1.122 121.575 122.820 -0.205 0.000 2.070 82 A HA -0.127 4.193 4.320 -0.000 0.000 0.220 82 A C 2.260 179.720 177.584 -0.208 0.000 1.159 82 A CA 1.794 53.726 52.037 -0.174 0.000 0.656 82 A CB -1.036 18.035 19.000 0.119 0.000 0.800 82 A HN 0.452 nan 8.150 nan 0.000 0.453 83 S N -0.633 114.940 115.700 -0.211 0.000 2.492 83 S HA 0.094 4.564 4.470 -0.000 0.000 0.218 83 S C 1.278 175.799 174.600 -0.133 0.000 1.016 83 S CA 0.538 58.662 58.200 -0.127 0.000 0.916 83 S CB -0.416 62.721 63.200 -0.105 0.000 0.791 83 S HN 0.790 nan 8.310 nan 0.000 0.513 84 S N 0.524 116.098 115.700 -0.211 0.000 2.572 84 S HA 0.152 4.622 4.470 -0.000 0.000 0.267 84 S C 0.777 175.313 174.600 -0.107 0.000 1.361 84 S CA 0.072 58.206 58.200 -0.110 0.000 1.009 84 S CB 1.063 64.191 63.200 -0.120 0.000 0.888 84 S HN 0.124 nan 8.310 nan 0.000 0.553 85 S N 0.008 115.688 115.700 -0.033 0.000 2.554 85 S HA 0.151 4.621 4.470 -0.000 0.000 0.226 85 S C 1.266 175.859 174.600 -0.012 0.000 0.980 85 S CA 0.189 58.372 58.200 -0.028 0.000 0.939 85 S CB -0.662 62.535 63.200 -0.005 0.000 0.832 85 S HN 0.938 nan 8.310 nan 0.000 0.486 86 T N -0.044 114.508 114.554 -0.003 0.000 3.169 86 T HA 0.417 4.767 4.350 -0.000 0.000 0.250 86 T C 0.384 175.083 174.700 -0.003 0.000 1.111 86 T CA -0.123 61.994 62.100 0.029 0.000 1.010 86 T CB -0.366 68.559 68.868 0.096 0.000 0.984 86 T HN 0.284 nan 8.240 nan 0.000 0.537 87 I N 1.326 121.853 120.570 -0.072 0.000 2.404 87 I HA 0.386 4.556 4.170 -0.000 0.000 0.293 87 I C 0.120 176.220 176.117 -0.029 0.000 0.992 87 I CA -0.791 60.460 61.300 -0.082 0.000 1.149 87 I CB 1.980 39.832 38.000 -0.247 0.000 1.315 87 I HN -0.071 nan 8.210 nan 0.000 0.446 88 D N 4.656 125.078 120.400 0.037 0.000 2.394 88 D HA 0.175 4.815 4.640 -0.000 0.000 0.226 88 D C 0.185 176.567 176.300 0.136 0.000 0.990 88 D CA 0.954 54.997 54.000 0.072 0.000 0.902 88 D CB 0.994 41.849 40.800 0.092 0.000 1.038 88 D HN 0.407 nan 8.370 nan 0.000 0.499 89 M N 1.162 120.859 119.600 0.163 0.000 2.326 89 M HA 0.373 4.853 4.480 -0.000 0.000 0.292 89 M C -1.880 174.493 176.300 0.122 0.000 1.081 89 M CA -0.466 54.957 55.300 0.205 0.000 0.919 89 M CB 2.315 35.084 32.600 0.283 0.000 1.634 89 M HN -0.296 nan 8.290 nan 0.000 0.451 90 I N 4.753 125.375 120.570 0.086 0.000 2.392 90 I HA 0.456 4.626 4.170 -0.000 0.000 0.295 90 I C -0.791 175.329 176.117 0.005 0.000 0.985 90 I CA -0.919 60.414 61.300 0.056 0.000 1.221 90 I CB 1.859 39.891 38.000 0.053 0.000 1.366 90 I HN 0.410 nan 8.210 nan 0.000 0.467 91 V N 6.966 126.786 119.914 -0.157 0.000 2.376 91 V HA 0.338 4.458 4.120 -0.000 0.000 0.287 91 V C -0.073 175.723 176.094 -0.496 0.000 1.015 91 V CA -0.603 61.435 62.300 -0.437 0.000 0.834 91 V CB 1.406 32.677 31.823 -0.920 0.000 1.001 91 V HN 0.391 nan 8.190 nan 0.000 0.428 92 I N 4.207 124.582 120.570 -0.326 0.000 2.301 92 I HA 0.474 4.644 4.170 -0.000 0.000 0.292 92 I C 0.864 176.804 176.117 -0.295 0.000 1.046 92 I CA -0.042 61.085 61.300 -0.288 0.000 1.282 92 I CB 0.815 38.641 38.000 -0.290 0.000 1.409 92 I HN 0.701 nan 8.210 nan 0.000 0.484 93 A N 7.965 130.648 122.820 -0.228 0.000 2.705 93 A HA 0.470 4.790 4.320 -0.000 0.000 0.294 93 A C 0.468 178.085 177.584 0.054 0.000 1.039 93 A CA -0.397 51.585 52.037 -0.091 0.000 1.005 93 A CB -0.152 18.761 19.000 -0.145 0.000 1.192 93 A HN 0.676 nan 8.150 nan 0.000 0.513 94 I N -3.937 116.681 120.570 0.080 0.000 3.210 94 I HA 0.420 4.590 4.170 -0.000 0.000 0.316 94 I C 0.116 176.317 176.117 0.139 0.000 1.067 94 I CA -1.095 60.261 61.300 0.094 0.000 1.047 94 I CB 0.317 38.351 38.000 0.057 0.000 1.352 94 I HN 0.148 nan 8.210 nan 0.000 0.565 95 Q N 0.735 120.554 119.800 0.031 0.000 2.369 95 Q HA 0.033 4.372 4.340 -0.000 0.000 0.295 95 Q C 1.126 177.032 176.000 -0.156 0.000 1.075 95 Q CA -0.243 55.532 55.803 -0.046 0.000 0.941 95 Q CB 1.126 29.754 28.738 -0.183 0.000 1.260 95 Q HN 0.566 nan 8.270 nan 0.000 0.417 96 V N 1.678 121.376 119.914 -0.360 0.000 2.407 96 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 96 V C 2.031 177.904 176.094 -0.369 0.000 1.055 96 V CA 2.075 63.900 62.300 -0.793 0.000 1.049 96 V CB -1.091 30.390 31.823 -0.569 0.000 0.662 96 V HN 0.955 nan 8.190 nan 0.000 0.455 97 A N -0.036 122.680 122.820 -0.174 0.000 2.032 97 A HA -0.195 4.125 4.320 -0.000 0.000 0.221 97 A C 2.247 179.812 177.584 -0.032 0.000 1.165 97 A CA 2.241 54.225 52.037 -0.088 0.000 0.645 97 A CB -0.462 18.494 19.000 -0.073 0.000 0.807 97 A HN 0.545 nan 8.150 nan 0.000 0.453 98 S N -1.669 114.026 115.700 -0.009 0.000 2.557 98 S HA 0.130 4.600 4.470 -0.000 0.000 0.223 98 S C 1.142 175.844 174.600 0.169 0.000 0.969 98 S CA -0.287 57.950 58.200 0.062 0.000 0.927 98 S CB -0.395 62.822 63.200 0.027 0.000 0.806 98 S HN 0.759 nan 8.310 nan 0.000 0.489 99 H N -0.451 118.629 119.070 0.018 0.000 2.353 99 H HA -0.123 4.433 4.556 -0.000 0.000 0.300 99 H C 1.885 177.250 175.328 0.062 0.000 1.090 99 H CA 1.611 57.677 56.048 0.030 0.000 1.327 99 H CB -0.029 29.748 29.762 0.026 0.000 1.383 99 H HN 0.418 nan 8.280 nan 0.000 0.508 100 Y N 1.829 122.182 120.300 0.087 0.000 2.184 100 Y HA -0.164 4.386 4.550 -0.000 0.000 0.290 100 Y C 2.254 178.157 175.900 0.005 0.000 1.129 100 Y CA 1.389 59.503 58.100 0.023 0.000 1.144 100 Y CB -0.019 38.439 38.460 -0.003 0.000 0.995 100 Y HN 0.144 nan 8.280 nan 0.000 0.513 101 E N -0.973 119.271 120.200 0.073 0.000 2.118 101 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 101 E C 2.159 178.725 176.600 -0.057 0.000 0.992 101 E CA 1.746 58.140 56.400 -0.010 0.000 0.804 101 E CB -0.189 29.538 29.700 0.045 0.000 0.741 101 E HN 0.316 nan 8.360 nan 0.000 0.458 102 V N 0.143 120.045 119.914 -0.019 0.000 2.331 102 V HA -0.152 3.968 4.120 -0.000 0.000 0.242 102 V C 2.217 178.270 176.094 -0.068 0.000 1.034 102 V CA 0.897 63.188 62.300 -0.015 0.000 1.027 102 V CB -0.097 31.740 31.823 0.023 0.000 0.667 102 V HN 0.106 nan 8.190 nan 0.000 0.457 103 V N -0.157 119.702 119.914 -0.091 0.000 2.295 103 V HA -0.288 3.831 4.120 -0.000 0.000 0.246 103 V C 2.604 178.593 176.094 -0.175 0.000 1.049 103 V CA 1.906 64.138 62.300 -0.113 0.000 1.024 103 V CB -0.602 31.165 31.823 -0.094 0.000 0.648 103 V HN 0.383 nan 8.190 nan 0.000 0.447 104 M N -0.556 118.868 119.600 -0.292 0.000 2.082 104 M HA -0.130 4.350 4.480 -0.000 0.000 0.258 104 M C 0.291 176.408 176.300 -0.305 0.000 1.071 104 M CA 2.361 57.447 55.300 -0.357 0.000 1.103 104 M CB -2.774 29.464 32.600 -0.602 0.000 1.307 104 M HN 0.273 nan 8.290 nan 0.000 0.409 105 P HA -0.106 nan 4.420 nan 0.000 0.215 105 P C 2.029 179.076 177.300 -0.423 0.000 1.157 105 P CA 0.980 63.820 63.100 -0.433 0.000 0.863 105 P CB -0.270 31.249 31.700 -0.301 0.000 0.787 106 L N -1.010 120.121 121.223 -0.153 0.000 2.043 106 L HA -0.191 4.148 4.340 -0.000 0.000 0.212 106 L C 2.090 178.928 176.870 -0.052 0.000 1.075 106 L CA 1.635 56.477 54.840 0.002 0.000 0.752 106 L CB -0.878 41.202 42.059 0.036 0.000 0.891 106 L HN -0.088 nan 8.230 nan 0.000 0.432 107 L N 0.070 121.222 121.223 -0.118 0.000 2.083 107 L HA -0.220 4.120 4.340 -0.000 0.000 0.209 107 L C 2.482 179.275 176.870 -0.129 0.000 1.083 107 L CA 1.841 56.614 54.840 -0.112 0.000 0.752 107 L CB -1.096 40.886 42.059 -0.129 0.000 0.899 107 L HN 0.427 nan 8.230 nan 0.000 0.433 108 E N -0.607 119.463 120.200 -0.217 0.000 2.028 108 E HA -0.175 4.175 4.350 -0.000 0.000 0.190 108 E C 2.226 178.740 176.600 -0.142 0.000 0.984 108 E CA 1.352 57.611 56.400 -0.236 0.000 0.800 108 E CB -0.431 29.045 29.700 -0.374 0.000 0.758 108 E HN 0.455 nan 8.360 nan 0.000 0.448 109 F N 0.820 120.728 119.950 -0.071 0.000 2.192 109 F HA -0.232 4.295 4.527 -0.000 0.000 0.301 109 F C 2.478 178.231 175.800 -0.078 0.000 1.079 109 F CA 0.925 58.883 58.000 -0.070 0.000 1.303 109 F CB -0.356 38.599 39.000 -0.075 0.000 1.024 109 F HN 0.122 nan 8.300 nan 0.000 0.494 110 S N -0.025 115.727 115.700 0.086 0.000 2.547 110 S HA -0.139 4.331 4.470 -0.000 0.000 0.235 110 S C 1.604 176.194 174.600 -0.016 0.000 0.980 110 S CA 0.566 58.767 58.200 0.003 0.000 0.941 110 S CB -0.471 62.710 63.200 -0.031 0.000 0.763 110 S HN 0.397 nan 8.310 nan 0.000 0.532 111 K N 1.568 121.965 120.400 -0.005 0.000 2.209 111 K HA -0.017 4.303 4.320 -0.000 0.000 0.204 111 K C 1.075 177.670 176.600 -0.008 0.000 1.048 111 K CA 1.379 57.657 56.287 -0.016 0.000 0.940 111 K CB -0.387 32.104 32.500 -0.016 0.000 0.729 111 K HN 0.601 nan 8.250 nan 0.000 0.451 112 N N 1.161 119.866 118.700 0.007 0.000 2.501 112 N HA -0.081 4.659 4.740 -0.000 0.000 0.195 112 N C -0.137 175.361 175.510 -0.020 0.000 1.213 112 N CA -0.084 52.966 53.050 -0.000 0.000 0.864 112 N CB 0.073 38.567 38.487 0.011 0.000 0.999 112 N HN 0.045 nan 8.380 nan 0.000 0.454 113 N N 0.528 119.209 118.700 -0.032 0.000 2.531 113 N HA 0.231 4.971 4.740 -0.000 0.000 0.268 113 N C -2.358 173.127 175.510 -0.041 0.000 1.023 113 N CA -2.305 50.717 53.050 -0.046 0.000 0.896 113 N CB 1.520 39.961 38.487 -0.077 0.000 1.233 113 N HN -0.184 nan 8.380 nan 0.000 0.512 114 P HA 0.143 nan 4.420 nan 0.000 0.233 114 P C 0.054 177.335 177.300 -0.032 0.000 1.167 114 P CA 0.827 63.910 63.100 -0.028 0.000 0.770 114 P CB 0.339 32.028 31.700 -0.019 0.000 0.837 115 N N -1.048 117.633 118.700 -0.032 0.000 2.356 115 N HA 0.040 4.779 4.740 -0.000 0.000 0.178 115 N C 0.150 175.635 175.510 -0.042 0.000 1.075 115 N CA -0.438 52.597 53.050 -0.026 0.000 0.889 115 N CB -0.080 38.400 38.487 -0.011 0.000 0.999 115 N HN 0.022 nan 8.380 nan 0.000 0.464 116 L N 1.948 123.136 121.223 -0.058 0.000 2.584 116 L HA -0.051 4.289 4.340 -0.000 0.000 0.272 116 L C 0.664 177.465 176.870 -0.115 0.000 1.195 116 L CA 1.048 55.846 54.840 -0.070 0.000 0.920 116 L CB 0.380 42.395 42.059 -0.073 0.000 1.173 116 L HN -0.021 nan 8.230 nan 0.000 0.489 117 K N 4.013 124.310 120.400 -0.172 0.000 2.464 117 K HA 0.220 4.540 4.320 -0.000 0.000 0.206 117 K C -1.069 175.085 176.600 -0.744 0.000 1.186 117 K CA 0.021 56.032 56.287 -0.461 0.000 0.990 117 K CB 0.697 32.858 32.500 -0.565 0.000 1.003 117 K HN 0.505 nan 8.250 nan 0.000 0.562 118 Y N 0.641 120.956 120.300 0.025 0.000 2.361 118 Y HA 0.322 4.872 4.550 -0.000 0.000 0.328 118 Y C -1.132 174.770 175.900 0.003 0.000 1.044 118 Y CA -1.268 56.840 58.100 0.013 0.000 1.085 118 Y CB 1.644 40.112 38.460 0.013 0.000 1.194 118 Y HN -0.200 nan 8.280 nan 0.000 0.438 119 L N 5.125 126.422 121.223 0.124 0.000 2.287 119 L HA 0.553 4.893 4.340 -0.000 0.000 0.287 119 L C -1.656 175.290 176.870 0.127 0.000 1.022 119 L CA -0.711 54.184 54.840 0.090 0.000 0.814 119 L CB 0.487 42.561 42.059 0.026 0.000 1.217 119 L HN 0.659 nan 8.230 nan 0.000 0.420 120 F N 5.937 125.854 119.950 -0.055 0.000 2.477 120 F HA 0.720 5.247 4.527 -0.000 0.000 0.335 120 F C -1.090 174.657 175.800 -0.089 0.000 1.130 120 F CA -0.851 57.097 58.000 -0.088 0.000 0.948 120 F CB 1.569 40.474 39.000 -0.158 0.000 1.154 120 F HN 0.249 nan 8.300 nan 0.000 0.439 121 V N 4.577 124.802 119.914 0.518 0.000 2.735 121 V HA 0.261 4.381 4.120 -0.000 0.000 0.310 121 V C -0.547 175.739 176.094 0.320 0.000 1.061 121 V CA -0.880 61.541 62.300 0.202 0.000 0.913 121 V CB 2.017 33.888 31.823 0.079 0.000 1.005 121 V HN 0.702 nan 8.190 nan 0.000 0.428 122 E N 2.891 123.215 120.200 0.206 0.000 2.366 122 E HA 0.116 4.466 4.350 -0.000 0.000 0.266 122 E C -0.603 176.223 176.600 0.378 0.000 1.051 122 E CA -0.249 56.335 56.400 0.306 0.000 0.884 122 E CB 0.830 30.661 29.700 0.218 0.000 1.006 122 E HN 0.657 nan 8.360 nan 0.000 0.417 123 W N 3.742 125.139 121.300 0.162 0.000 2.184 123 W HA 0.414 5.074 4.660 -0.000 0.000 0.338 123 W C -0.205 176.318 176.519 0.006 0.000 1.257 123 W CA -0.629 56.744 57.345 0.046 0.000 1.243 123 W CB 0.581 29.965 29.460 -0.128 0.000 1.122 123 W HN 0.628 nan 8.180 nan 0.000 0.585 124 A N 4.090 126.291 122.820 -1.032 0.000 2.547 124 A HA -0.023 4.297 4.320 -0.000 0.000 0.233 124 A C 0.558 177.882 177.584 -0.433 0.000 1.067 124 A CA -0.000 51.093 52.037 -1.573 0.000 0.763 124 A CB 0.559 18.830 19.000 -1.215 0.000 1.007 124 A HN 0.851 nan 8.150 nan 0.000 0.506 125 L N 1.059 122.208 121.223 -0.124 0.000 2.179 125 L HA 0.424 4.764 4.340 -0.000 0.000 0.208 125 L C 0.979 177.977 176.870 0.212 0.000 1.096 125 L CA 2.372 57.371 54.840 0.264 0.000 0.779 125 L CB -0.611 41.672 42.059 0.374 0.000 0.922 125 L HN 1.018 nan 8.230 nan 0.000 0.443 126 A N -3.155 119.673 122.820 0.014 0.000 2.534 126 A HA 0.416 4.736 4.320 -0.000 0.000 0.300 126 A C 0.356 177.841 177.584 -0.166 0.000 1.223 126 A CA 0.104 52.081 52.037 -0.101 0.000 0.666 126 A CB 0.092 18.990 19.000 -0.169 0.000 1.316 126 A HN -0.004 nan 8.150 nan 0.000 0.468 127 C N 0.989 120.186 119.300 -0.172 0.000 2.799 127 C HA 0.565 5.025 4.460 -0.000 0.000 0.267 127 C C 0.945 175.840 174.990 -0.158 0.000 1.257 127 C CA 0.626 59.552 59.018 -0.153 0.000 1.702 127 C CB -1.500 26.158 27.740 -0.136 0.000 1.934 127 C HN 1.006 nan 8.230 nan 0.000 0.594 128 S N -1.573 114.002 115.700 -0.207 0.000 2.567 128 S HA 0.339 4.809 4.470 -0.000 0.000 0.270 128 S C 0.082 174.541 174.600 -0.235 0.000 1.152 128 S CA -0.613 57.478 58.200 -0.181 0.000 0.835 128 S CB 0.468 63.565 63.200 -0.172 0.000 1.115 128 S HN 0.060 nan 8.310 nan 0.000 0.459 129 L N 0.806 121.952 121.223 -0.129 0.000 2.013 129 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 129 L C 1.836 178.632 176.870 -0.124 0.000 1.073 129 L CA 2.317 57.097 54.840 -0.101 0.000 0.753 129 L CB -0.705 41.358 42.059 0.006 0.000 0.890 129 L HN 0.838 nan 8.230 nan 0.000 0.432 130 D N -0.499 119.832 120.400 -0.115 0.000 2.087 130 D HA -0.251 4.389 4.640 -0.000 0.000 0.192 130 D C 2.157 178.364 176.300 -0.156 0.000 0.993 130 D CA 1.441 55.375 54.000 -0.111 0.000 0.828 130 D CB -0.238 40.490 40.800 -0.119 0.000 0.968 130 D HN 0.463 nan 8.370 nan 0.000 0.448 131 Q N 0.270 119.912 119.800 -0.262 0.000 2.152 131 Q HA -0.176 4.164 4.340 -0.000 0.000 0.206 131 Q C 2.200 178.124 176.000 -0.127 0.000 0.985 131 Q CA 1.530 57.122 55.803 -0.351 0.000 0.863 131 Q CB -0.161 28.309 28.738 -0.446 0.000 0.904 131 Q HN 0.235 nan 8.270 nan 0.000 0.422 132 A N 1.255 123.959 122.820 -0.193 0.000 1.877 132 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 132 A C 1.960 179.550 177.584 0.011 0.000 1.186 132 A CA 1.401 53.343 52.037 -0.157 0.000 0.620 132 A CB -0.372 18.370 19.000 -0.430 0.000 0.822 132 A HN 0.238 nan 8.150 nan 0.000 0.443 133 E N 0.237 120.440 120.200 0.004 0.000 2.077 133 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 133 E C 2.418 179.092 176.600 0.124 0.000 0.989 133 E CA 1.373 57.818 56.400 0.075 0.000 0.800 133 E CB -0.459 29.272 29.700 0.051 0.000 0.746 133 E HN 0.579 nan 8.360 nan 0.000 0.452 134 S N 1.205 116.965 115.700 0.100 0.000 2.351 134 S HA -0.144 4.326 4.470 -0.000 0.000 0.220 134 S C 2.189 176.884 174.600 0.158 0.000 1.035 134 S CA 1.084 59.374 58.200 0.150 0.000 1.031 134 S CB -0.329 63.021 63.200 0.250 0.000 0.928 134 S HN 0.226 nan 8.310 nan 0.000 0.433 135 I N 0.163 120.849 120.570 0.193 0.000 2.163 135 I HA -0.243 3.927 4.170 -0.000 0.000 0.243 135 I C 2.325 178.495 176.117 0.088 0.000 1.085 135 I CA 1.763 63.142 61.300 0.131 0.000 1.347 135 I CB -0.606 37.487 38.000 0.155 0.000 1.044 135 I HN 0.299 nan 8.210 nan 0.000 0.408 136 Y N 2.068 122.389 120.300 0.035 0.000 2.081 136 Y HA -0.341 4.209 4.550 -0.000 0.000 0.280 136 Y C 2.700 178.602 175.900 0.004 0.000 1.163 136 Y CA 2.097 60.208 58.100 0.017 0.000 1.135 136 Y CB -0.337 38.132 38.460 0.016 0.000 0.970 136 Y HN -0.021 nan 8.280 nan 0.000 0.498 137 K N 0.034 120.451 120.400 0.029 0.000 2.020 137 K HA -0.244 4.076 4.320 -0.000 0.000 0.212 137 K C 2.285 178.801 176.600 -0.141 0.000 1.050 137 K CA 1.599 57.852 56.287 -0.057 0.000 0.929 137 K CB -0.600 31.933 32.500 0.054 0.000 0.714 137 K HN 0.416 nan 8.250 nan 0.000 0.443 138 A N 0.558 123.327 122.820 -0.086 0.000 2.032 138 A HA -0.166 4.154 4.320 -0.000 0.000 0.221 138 A C 2.186 179.684 177.584 -0.145 0.000 1.165 138 A CA 2.101 54.076 52.037 -0.103 0.000 0.645 138 A CB -0.648 18.298 19.000 -0.089 0.000 0.807 138 A HN 0.531 nan 8.150 nan 0.000 0.453 139 A N -0.632 122.072 122.820 -0.193 0.000 1.903 139 A HA 0.395 4.714 4.320 -0.000 0.000 0.213 139 A C 2.468 179.885 177.584 -0.279 0.000 1.185 139 A CA 1.417 53.328 52.037 -0.211 0.000 0.628 139 A CB -0.934 17.951 19.000 -0.192 0.000 0.830 139 A HN 0.985 nan 8.150 nan 0.000 0.446 140 A N 0.949 123.494 122.820 -0.458 0.000 1.933 140 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 140 A C 1.894 179.343 177.584 -0.224 0.000 1.175 140 A CA 2.097 53.871 52.037 -0.438 0.000 0.628 140 A CB -0.530 18.077 19.000 -0.655 0.000 0.814 140 A HN 0.719 nan 8.150 nan 0.000 0.444 141 E N -0.158 119.934 120.200 -0.181 0.000 2.158 141 E HA -0.153 4.196 4.350 -0.000 0.000 0.191 141 E C 1.873 178.414 176.600 -0.099 0.000 0.982 141 E CA 1.287 57.621 56.400 -0.111 0.000 0.823 141 E CB -0.314 29.334 29.700 -0.087 0.000 0.766 141 E HN 0.426 nan 8.360 nan 0.000 0.468 142 R N 1.154 121.586 120.500 -0.113 0.000 2.152 142 R HA 0.020 4.359 4.340 -0.000 0.000 0.232 142 R C 1.301 177.547 176.300 -0.091 0.000 1.117 142 R CA 1.484 57.526 56.100 -0.096 0.000 0.981 142 R CB -0.736 29.503 30.300 -0.101 0.000 0.870 142 R HN 0.405 nan 8.270 nan 0.000 0.451 143 G N -0.323 108.415 108.800 -0.105 0.000 2.171 143 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.238 143 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.238 143 G C -0.133 174.711 174.900 -0.093 0.000 1.039 143 G CA 0.217 45.262 45.100 -0.091 0.000 0.759 143 G HN 0.619 nan 8.290 nan 0.000 0.501 144 V N -2.858 116.992 119.914 -0.106 0.000 2.732 144 V HA 0.865 4.985 4.120 -0.000 0.000 0.310 144 V C 0.437 176.470 176.094 -0.102 0.000 1.053 144 V CA -1.283 60.952 62.300 -0.109 0.000 0.957 144 V CB 1.961 33.725 31.823 -0.097 0.000 1.018 144 V HN 0.432 nan 8.190 nan 0.000 0.452 145 Q N 3.003 122.747 119.800 -0.094 0.000 2.281 145 Q HA 0.386 4.726 4.340 -0.000 0.000 0.267 145 Q C 0.221 176.231 176.000 0.017 0.000 1.053 145 Q CA 0.454 56.233 55.803 -0.040 0.000 0.905 145 Q CB 0.323 29.133 28.738 0.119 0.000 1.195 145 Q HN 1.171 nan 8.270 nan 0.000 0.398 146 T N 1.597 116.119 114.554 -0.054 0.000 2.918 146 T HA 0.770 5.120 4.350 -0.000 0.000 0.283 146 T C 0.079 174.773 174.700 -0.009 0.000 1.001 146 T CA -0.734 61.355 62.100 -0.018 0.000 1.041 146 T CB 0.763 69.621 68.868 -0.017 0.000 1.028 146 T HN 0.527 nan 8.240 nan 0.000 0.511 147 I N 1.111 121.640 120.570 -0.068 0.000 2.656 147 I HA 0.524 4.694 4.170 -0.000 0.000 0.292 147 I C -1.304 174.721 176.117 -0.154 0.000 1.144 147 I CA -1.093 60.066 61.300 -0.236 0.000 1.038 147 I CB 2.271 39.779 38.000 -0.819 0.000 1.244 147 I HN 0.608 nan 8.210 nan 0.000 0.420 148 I N 3.279 123.806 120.570 -0.070 0.000 2.509 148 I HA 0.332 4.502 4.170 -0.000 0.000 0.293 148 I C 0.544 176.774 176.117 0.188 0.000 1.020 148 I CA 0.147 61.532 61.300 0.140 0.000 1.088 148 I CB 2.247 40.351 38.000 0.173 0.000 1.267 148 I HN 0.530 nan 8.210 nan 0.000 0.430 149 S N 7.259 123.229 115.700 0.450 0.000 3.544 149 S HA 0.256 4.726 4.470 -0.000 0.000 0.227 149 S C 0.340 175.157 174.600 0.361 0.000 1.387 149 S CA -0.300 58.194 58.200 0.489 0.000 1.182 149 S CB -1.093 62.438 63.200 0.553 0.000 1.243 149 S HN 0.513 nan 8.310 nan 0.000 0.467 150 L N 3.079 124.418 121.223 0.194 0.000 2.583 150 L HA 0.162 4.502 4.340 -0.000 0.000 0.239 150 L C 1.313 178.245 176.870 0.103 0.000 1.347 150 L CA -0.429 54.484 54.840 0.122 0.000 1.246 150 L CB 0.017 42.014 42.059 -0.104 0.000 1.496 150 L HN 0.463 nan 8.230 nan 0.000 0.413 151 Q N 0.167 120.065 119.800 0.162 0.000 2.297 151 Q HA -0.139 4.200 4.340 -0.000 0.000 0.208 151 Q C 2.222 178.278 176.000 0.092 0.000 0.981 151 Q CA 1.176 57.054 55.803 0.124 0.000 0.876 151 Q CB -0.368 28.464 28.738 0.156 0.000 0.921 151 Q HN 0.642 nan 8.270 nan 0.000 0.446 152 G N 1.764 110.609 108.800 0.075 0.000 2.545 152 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.222 152 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.222 152 G C 1.275 176.215 174.900 0.067 0.000 1.126 152 G CA 0.817 45.963 45.100 0.078 0.000 0.754 152 G HN 0.310 nan 8.290 nan 0.000 0.583 153 R N -0.119 120.362 120.500 -0.031 0.000 2.357 153 R HA 0.039 4.379 4.340 -0.000 0.000 0.202 153 R C 1.074 177.399 176.300 0.043 0.000 1.047 153 R CA 0.623 56.637 56.100 -0.143 0.000 1.034 153 R CB 0.073 30.057 30.300 -0.527 0.000 0.875 153 R HN 0.194 nan 8.270 nan 0.000 0.473 154 K N -0.534 119.924 120.400 0.097 0.000 2.477 154 K HA 0.120 4.440 4.320 -0.000 0.000 0.208 154 K C 0.172 176.861 176.600 0.149 0.000 1.117 154 K CA -0.020 56.349 56.287 0.137 0.000 1.039 154 K CB 1.150 33.732 32.500 0.137 0.000 0.937 154 K HN -0.137 nan 8.250 nan 0.000 0.570 155 S N 2.937 118.732 115.700 0.159 0.000 2.525 155 S HA 0.063 4.533 4.470 -0.000 0.000 0.285 155 S C -1.662 172.972 174.600 0.058 0.000 1.283 155 S CA -1.059 57.239 58.200 0.163 0.000 1.072 155 S CB 0.789 64.128 63.200 0.232 0.000 0.867 155 S HN -0.058 nan 8.310 nan 0.000 0.492 156 P HA -0.120 nan 4.420 nan 0.000 0.216 156 P C 0.547 177.757 177.300 -0.150 0.000 1.150 156 P CA 1.483 64.442 63.100 -0.236 0.000 0.843 156 P CB -0.039 31.331 31.700 -0.551 0.000 0.787 157 Y N -1.338 119.005 120.300 0.071 0.000 2.181 157 Y HA -0.164 4.386 4.550 -0.000 0.000 0.288 157 Y C 2.165 178.111 175.900 0.076 0.000 1.146 157 Y CA 0.383 58.549 58.100 0.110 0.000 1.164 157 Y CB -1.103 37.425 38.460 0.114 0.000 0.982 157 Y HN -0.127 nan 8.280 nan 0.000 0.515 158 I N -0.255 120.453 120.570 0.230 0.000 2.394 158 I HA -0.248 3.922 4.170 -0.000 0.000 0.251 158 I C 2.055 178.261 176.117 0.148 0.000 1.136 158 I CA 1.328 62.736 61.300 0.180 0.000 1.425 158 I CB -0.648 37.472 38.000 0.199 0.000 1.079 158 I HN 0.208 nan 8.210 nan 0.000 0.425 159 L N -0.951 120.358 121.223 0.142 0.000 2.109 159 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 159 L C 2.683 179.592 176.870 0.065 0.000 1.086 159 L CA 0.717 55.655 54.840 0.163 0.000 0.760 159 L CB -0.539 41.616 42.059 0.159 0.000 0.910 159 L HN 0.101 nan 8.230 nan 0.000 0.437 160 R N 0.476 120.953 120.500 -0.038 0.000 2.070 160 R HA -0.121 4.219 4.340 -0.000 0.000 0.233 160 R C 2.331 178.523 176.300 -0.179 0.000 1.137 160 R CA 1.652 57.645 56.100 -0.178 0.000 0.945 160 R CB -0.788 29.333 30.300 -0.297 0.000 0.845 160 R HN 0.341 nan 8.270 nan 0.000 0.430 161 A N 1.219 123.980 122.820 -0.098 0.000 1.948 161 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 161 A C 2.204 179.736 177.584 -0.086 0.000 1.177 161 A CA 1.980 53.958 52.037 -0.098 0.000 0.636 161 A CB -0.424 18.565 19.000 -0.018 0.000 0.815 161 A HN 0.332 nan 8.150 nan 0.000 0.449 162 K N -0.371 120.008 120.400 -0.036 0.000 2.025 162 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 162 K C 1.972 178.617 176.600 0.075 0.000 1.049 162 K CA 1.462 57.723 56.287 -0.044 0.000 0.933 162 K CB -0.196 32.251 32.500 -0.088 0.000 0.714 162 K HN 0.622 nan 8.250 nan 0.000 0.438 163 E N 0.689 120.957 120.200 0.114 0.000 2.049 163 E HA -0.235 4.115 4.350 -0.000 0.000 0.198 163 E C 2.135 178.700 176.600 -0.057 0.000 1.007 163 E CA 1.567 57.983 56.400 0.027 0.000 0.809 163 E CB -0.155 29.449 29.700 -0.159 0.000 0.749 163 E HN 0.300 nan 8.360 nan 0.000 0.450 164 L N 0.611 121.735 121.223 -0.165 0.000 1.994 164 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 164 L C 2.562 179.413 176.870 -0.032 0.000 1.071 164 L CA 1.120 55.839 54.840 -0.202 0.000 0.745 164 L CB -0.418 41.405 42.059 -0.392 0.000 0.892 164 L HN 0.169 nan 8.230 nan 0.000 0.431 165 I N -0.265 120.275 120.570 -0.049 0.000 2.286 165 I HA -0.278 3.892 4.170 -0.000 0.000 0.248 165 I C 2.653 178.756 176.117 -0.024 0.000 1.115 165 I CA 1.638 62.919 61.300 -0.031 0.000 1.392 165 I CB -0.331 37.621 38.000 -0.080 0.000 1.065 165 I HN 0.359 nan 8.210 nan 0.000 0.418 166 S N -0.161 115.527 115.700 -0.019 0.000 2.522 166 S HA -0.097 4.373 4.470 -0.000 0.000 0.227 166 S C 1.568 176.184 174.600 0.026 0.000 0.986 166 S CA 0.356 58.552 58.200 -0.006 0.000 0.929 166 S CB -0.211 63.006 63.200 0.029 0.000 0.769 166 S HN 0.523 nan 8.310 nan 0.000 0.529 167 Q N 0.606 120.431 119.800 0.042 0.000 2.222 167 Q HA 0.364 4.703 4.340 -0.000 0.000 0.206 167 Q C 0.981 177.029 176.000 0.079 0.000 0.877 167 Q CA 0.099 55.938 55.803 0.059 0.000 0.958 167 Q CB 0.275 29.053 28.738 0.067 0.000 1.075 167 Q HN 0.709 nan 8.270 nan 0.000 0.483 168 G N 0.626 109.463 108.800 0.061 0.000 2.179 168 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.257 168 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.257 168 G C 0.266 175.209 174.900 0.071 0.000 1.010 168 G CA 0.566 45.693 45.100 0.046 0.000 0.736 168 G HN 0.566 nan 8.290 nan 0.000 0.513 169 Y N 0.433 120.726 120.300 -0.011 0.000 2.293 169 Y HA 0.114 4.664 4.550 -0.000 0.000 0.291 169 Y C 2.513 178.428 175.900 0.026 0.000 1.137 169 Y CA 1.972 60.076 58.100 0.007 0.000 1.202 169 Y CB 0.142 38.599 38.460 -0.005 0.000 0.990 169 Y HN 0.590 nan 8.280 nan 0.000 0.537 170 I N -2.508 118.172 120.570 0.184 0.000 3.941 170 I HA 0.510 4.680 4.170 -0.000 0.000 0.335 170 I C 0.996 177.147 176.117 0.056 0.000 1.402 170 I CA 0.216 61.591 61.300 0.125 0.000 1.112 170 I CB -0.317 37.760 38.000 0.128 0.000 1.043 170 I HN 0.158 nan 8.210 nan 0.000 0.395 171 G N 1.830 110.649 108.800 0.032 0.000 2.645 171 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.246 171 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.246 171 G C -0.726 174.180 174.900 0.010 0.000 1.322 171 G CA 0.048 45.154 45.100 0.011 0.000 0.898 171 G HN 0.458 nan 8.290 nan 0.000 0.573 172 D N 0.079 120.481 120.400 0.003 0.000 2.362 172 D HA 0.410 5.050 4.640 -0.000 0.000 0.242 172 D C 0.975 177.276 176.300 0.002 0.000 1.132 172 D CA 0.143 54.140 54.000 -0.005 0.000 0.907 172 D CB 0.713 41.510 40.800 -0.006 0.000 1.195 172 D HN 0.497 nan 8.370 nan 0.000 0.429 173 I N 2.284 122.848 120.570 -0.011 0.000 2.441 173 I HA -0.003 4.167 4.170 -0.000 0.000 0.287 173 I C 1.772 177.898 176.117 0.015 0.000 1.049 173 I CA -0.241 61.058 61.300 -0.002 0.000 1.381 173 I CB 0.706 38.687 38.000 -0.031 0.000 1.409 173 I HN 0.310 nan 8.210 nan 0.000 0.523 174 N N 3.787 122.513 118.700 0.045 0.000 2.349 174 N HA -0.008 4.732 4.740 -0.000 0.000 0.180 174 N C 0.187 175.736 175.510 0.065 0.000 1.024 174 N CA 0.766 53.846 53.050 0.051 0.000 0.869 174 N CB 0.622 39.144 38.487 0.058 0.000 1.022 174 N HN 0.760 nan 8.380 nan 0.000 0.433 175 S N -0.787 114.979 115.700 0.110 0.000 2.643 175 S HA 0.645 5.115 4.470 -0.000 0.000 0.270 175 S C -1.124 173.568 174.600 0.154 0.000 1.166 175 S CA -0.897 57.380 58.200 0.128 0.000 0.815 175 S CB 1.814 65.095 63.200 0.134 0.000 1.139 175 S HN 0.070 nan 8.310 nan 0.000 0.472 176 I N 0.703 121.354 120.570 0.134 0.000 2.644 176 I HA 0.487 4.657 4.170 -0.000 0.000 0.291 176 I C -1.490 174.695 176.117 0.113 0.000 1.180 176 I CA -0.502 60.842 61.300 0.073 0.000 1.040 176 I CB 2.442 40.469 38.000 0.045 0.000 1.255 176 I HN 0.663 nan 8.210 nan 0.000 0.422 177 E N 5.797 126.045 120.200 0.080 0.000 2.238 177 E HA 0.742 5.092 4.350 -0.000 0.000 0.267 177 E C -1.180 175.455 176.600 0.059 0.000 0.887 177 E CA -0.473 55.985 56.400 0.097 0.000 0.769 177 E CB 2.979 32.743 29.700 0.107 0.000 1.187 177 E HN 0.363 nan 8.360 nan 0.000 0.416 178 I N 1.144 121.755 120.570 0.069 0.000 2.769 178 I HA 0.794 4.964 4.170 -0.000 0.000 0.298 178 I C -1.096 174.952 176.117 -0.115 0.000 1.128 178 I CA -1.110 60.195 61.300 0.009 0.000 1.031 178 I CB 2.117 40.178 38.000 0.101 0.000 1.235 178 I HN 0.564 nan 8.210 nan 0.000 0.423 179 A N 3.355 126.019 122.820 -0.259 0.000 2.459 179 A HA 0.899 5.218 4.320 -0.000 0.000 0.296 179 A C -0.721 176.499 177.584 -0.607 0.000 1.039 179 A CA -0.390 51.395 52.037 -0.419 0.000 0.698 179 A CB 1.818 20.690 19.000 -0.214 0.000 1.261 179 A HN 0.888 nan 8.150 nan 0.000 0.405 180 G N 0.622 108.817 108.800 -1.008 0.000 2.725 180 G HA2 0.607 4.567 3.960 -0.000 0.000 0.288 180 G HA3 0.607 4.567 3.960 -0.000 0.000 0.288 180 G C -1.686 173.010 174.900 -0.340 0.000 1.399 180 G CA -0.574 44.082 45.100 -0.741 0.000 0.859 180 G HN 0.665 nan 8.290 nan 0.000 0.479 181 N N -0.649 117.932 118.700 -0.198 0.000 2.371 181 N HA 0.325 5.065 4.740 -0.000 0.000 0.291 181 N C 1.036 176.316 175.510 -0.382 0.000 1.053 181 N CA 0.074 52.992 53.050 -0.220 0.000 0.870 181 N CB 2.143 40.474 38.487 -0.260 0.000 1.503 181 N HN 0.597 nan 8.380 nan 0.000 0.485 182 G N 1.137 109.826 108.800 -0.185 0.000 2.484 182 G HA2 0.136 4.096 3.960 -0.000 0.000 0.218 182 G HA3 0.136 4.096 3.960 -0.000 0.000 0.218 182 G C 1.002 175.609 174.900 -0.488 0.000 1.130 182 G CA 1.045 46.050 45.100 -0.159 0.000 0.784 182 G HN 0.964 nan 8.290 nan 0.000 0.543 183 G N -0.498 107.974 108.800 -0.546 0.000 3.206 183 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.217 183 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.217 183 G C 1.158 175.720 174.900 -0.562 0.000 1.350 183 G CA 0.490 45.132 45.100 -0.763 0.000 0.836 183 G HN 0.560 nan 8.290 nan 0.000 0.548 184 W N 0.441 121.549 121.300 -0.319 0.000 3.077 184 W HA 0.554 5.214 4.660 -0.000 0.000 0.266 184 W C 1.060 177.401 176.519 -0.296 0.000 1.300 184 W CA -0.165 56.941 57.345 -0.398 0.000 1.586 184 W CB 0.141 29.196 29.460 -0.675 0.000 1.103 184 W HN 0.301 nan 8.180 nan 0.000 0.652 185 Y N 1.076 121.531 120.300 0.258 0.000 2.897 185 Y HA 0.480 5.030 4.550 -0.000 0.000 0.372 185 Y C 1.275 177.222 175.900 0.078 0.000 1.034 185 Y CA -0.791 57.431 58.100 0.204 0.000 1.627 185 Y CB -0.454 38.095 38.460 0.148 0.000 1.474 185 Y HN -0.138 nan 8.280 nan 0.000 0.517 186 G N -0.874 108.020 108.800 0.157 0.000 2.630 186 G HA2 0.045 4.005 3.960 -0.000 0.000 0.223 186 G HA3 0.045 4.005 3.960 -0.000 0.000 0.223 186 G C -0.012 174.881 174.900 -0.012 0.000 1.434 186 G CA -0.354 44.781 45.100 0.059 0.000 1.057 186 G HN 0.332 nan 8.290 nan 0.000 0.570 187 Y N 0.044 120.404 120.300 0.100 0.000 2.457 187 Y HA 0.203 4.753 4.550 -0.000 0.000 0.292 187 Y C 1.313 177.251 175.900 0.064 0.000 1.125 187 Y CA 0.614 58.761 58.100 0.078 0.000 1.254 187 Y CB 0.288 38.782 38.460 0.056 0.000 1.012 187 Y HN 0.270 nan 8.280 nan 0.000 0.555 188 E N 0.265 120.584 120.200 0.199 0.000 2.227 188 E HA 0.472 4.822 4.350 -0.000 0.000 0.268 188 E C -0.730 175.926 176.600 0.093 0.000 0.907 188 E CA -1.057 55.418 56.400 0.125 0.000 0.786 188 E CB 2.329 32.099 29.700 0.116 0.000 1.191 188 E HN -0.056 nan 8.360 nan 0.000 0.411 189 R N 2.587 123.104 120.500 0.028 0.000 2.575 189 R HA 0.396 4.736 4.340 -0.000 0.000 0.293 189 R C -2.785 173.510 176.300 -0.008 0.000 0.983 189 R CA -2.171 53.916 56.100 -0.020 0.000 0.887 189 R CB 1.517 31.676 30.300 -0.234 0.000 1.184 189 R HN 0.247 nan 8.270 nan 0.000 0.445 190 P HA 0.004 nan 4.420 nan 0.000 0.271 190 P C 0.738 178.035 177.300 -0.005 0.000 1.216 190 P CA -0.357 62.757 63.100 0.023 0.000 0.776 190 P CB 0.937 32.665 31.700 0.046 0.000 0.881 191 V N 2.293 122.205 119.914 -0.003 0.000 2.594 191 V HA -0.202 3.918 4.120 -0.000 0.000 0.253 191 V C 1.783 177.876 176.094 -0.002 0.000 1.069 191 V CA 1.561 63.855 62.300 -0.009 0.000 1.082 191 V CB -1.200 30.621 31.823 -0.002 0.000 0.680 191 V HN 0.531 nan 8.190 nan 0.000 0.469 192 K N 1.291 121.693 120.400 0.003 0.000 2.486 192 K HA 0.096 4.416 4.320 -0.000 0.000 0.194 192 K C 0.913 177.516 176.600 0.005 0.000 1.033 192 K CA 0.397 56.687 56.287 0.005 0.000 1.004 192 K CB -0.106 32.397 32.500 0.004 0.000 0.798 192 K HN 0.674 nan 8.250 nan 0.000 0.495 193 S N 2.695 118.400 115.700 0.008 0.000 2.489 193 S HA 0.322 4.792 4.470 -0.000 0.000 0.277 193 S C -2.552 172.098 174.600 0.083 0.000 1.230 193 S CA -1.603 56.609 58.200 0.021 0.000 1.053 193 S CB 0.929 64.163 63.200 0.057 0.000 0.955 193 S HN -0.060 nan 8.310 nan 0.000 0.488 194 P HA 0.108 nan 4.420 nan 0.000 0.264 194 P C 0.476 177.884 177.300 0.180 0.000 1.193 194 P CA -0.441 62.746 63.100 0.145 0.000 0.763 194 P CB 0.359 32.207 31.700 0.247 0.000 0.810 195 K N 2.386 122.912 120.400 0.210 0.000 2.555 195 K HA -0.153 4.167 4.320 -0.000 0.000 0.193 195 K C 1.240 177.998 176.600 0.263 0.000 1.032 195 K CA 0.983 57.419 56.287 0.247 0.000 1.004 195 K CB -0.747 31.836 32.500 0.139 0.000 0.804 195 K HN 0.513 nan 8.250 nan 0.000 0.496 196 Y N 0.412 120.783 120.300 0.119 0.000 2.457 196 Y HA 0.108 4.658 4.550 -0.000 0.000 0.292 196 Y C 1.699 177.610 175.900 0.018 0.000 1.125 196 Y CA -0.014 58.118 58.100 0.054 0.000 1.254 196 Y CB -0.265 38.199 38.460 0.008 0.000 1.012 196 Y HN 0.147 nan 8.280 nan 0.000 0.555 197 I N -1.954 118.198 120.570 -0.696 0.000 3.564 197 I HA 0.030 4.200 4.170 -0.000 0.000 0.294 197 I C 0.252 176.127 176.117 -0.404 0.000 1.289 197 I CA 0.699 61.608 61.300 -0.653 0.000 1.325 197 I CB -0.421 37.037 38.000 -0.904 0.000 1.039 197 I HN 0.149 nan 8.210 nan 0.000 0.474 198 Y N 1.222 121.542 120.300 0.033 0.000 2.481 198 Y HA 0.413 4.963 4.550 -0.000 0.000 0.247 198 Y C 0.445 176.377 175.900 0.053 0.000 1.151 198 Y CA -0.536 57.638 58.100 0.124 0.000 1.238 198 Y CB 0.381 38.915 38.460 0.124 0.000 1.179 198 Y HN 0.200 nan 8.280 nan 0.000 0.524 199 E N 1.191 121.477 120.200 0.144 0.000 2.204 199 E HA 0.288 4.638 4.350 -0.000 0.000 0.276 199 E C -0.637 175.984 176.600 0.036 0.000 0.974 199 E CA -0.859 55.596 56.400 0.093 0.000 0.815 199 E CB 2.332 32.092 29.700 0.100 0.000 1.119 199 E HN 0.130 nan 8.360 nan 0.000 0.393 200 I N 1.178 121.755 120.570 0.011 0.000 2.892 200 I HA 0.097 4.267 4.170 -0.000 0.000 0.287 200 I C 1.094 177.189 176.117 -0.037 0.000 1.205 200 I CA 1.305 62.587 61.300 -0.029 0.000 1.409 200 I CB 0.287 38.263 38.000 -0.040 0.000 1.367 200 I HN 0.852 nan 8.210 nan 0.000 0.597 201 G N 4.537 113.293 108.800 -0.073 0.000 2.176 201 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.253 201 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.253 201 G C 0.481 175.344 174.900 -0.061 0.000 0.979 201 G CA 0.610 45.662 45.100 -0.080 0.000 0.641 201 G HN 0.790 nan 8.290 nan 0.000 0.530 202 N N 0.544 119.225 118.700 -0.033 0.000 2.268 202 N HA 0.401 5.141 4.740 -0.000 0.000 0.204 202 N C 1.665 177.148 175.510 -0.046 0.000 1.124 202 N CA 0.551 53.599 53.050 -0.005 0.000 0.838 202 N CB 0.147 38.692 38.487 0.097 0.000 0.994 202 N HN 1.160 nan 8.380 nan 0.000 0.489 203 G N 0.521 109.268 108.800 -0.088 0.000 2.166 203 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.260 203 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.260 203 G C -0.178 174.636 174.900 -0.144 0.000 0.986 203 G CA 0.181 45.199 45.100 -0.136 0.000 0.683 203 G HN 0.229 nan 8.290 nan 0.000 0.527 204 V N 1.207 121.075 119.914 -0.076 0.000 2.577 204 V HA 0.701 4.821 4.120 -0.000 0.000 0.303 204 V C -0.352 175.746 176.094 0.007 0.000 1.042 204 V CA 0.228 62.502 62.300 -0.043 0.000 0.872 204 V CB 2.086 33.884 31.823 -0.042 0.000 0.998 204 V HN 0.826 nan 8.190 nan 0.000 0.423 205 D N 3.210 123.649 120.400 0.065 0.000 2.808 205 D HA 0.130 4.770 4.640 -0.000 0.000 0.294 205 D C 0.327 176.681 176.300 0.090 0.000 1.278 205 D CA -0.803 53.202 54.000 0.009 0.000 0.756 205 D CB 0.893 41.649 40.800 -0.073 0.000 1.271 205 D HN 0.277 nan 8.370 nan 0.000 0.425 206 L N 0.500 121.690 121.223 -0.056 0.000 2.081 206 L HA -0.043 4.297 4.340 -0.000 0.000 0.212 206 L C 1.458 178.329 176.870 0.002 0.000 1.080 206 L CA 1.855 56.729 54.840 0.056 0.000 0.754 206 L CB -0.491 41.545 42.059 -0.037 0.000 0.893 206 L HN 0.557 nan 8.230 nan 0.000 0.433 207 V N -1.165 118.738 119.914 -0.019 0.000 2.300 207 V HA -0.199 3.920 4.120 -0.000 0.000 0.241 207 V C 2.403 178.585 176.094 0.147 0.000 1.034 207 V CA 1.985 64.255 62.300 -0.049 0.000 1.021 207 V CB -0.669 31.024 31.823 -0.217 0.000 0.662 207 V HN 0.514 nan 8.190 nan 0.000 0.458 208 T N -0.294 114.370 114.554 0.183 0.000 2.708 208 T HA -0.175 4.175 4.350 -0.000 0.000 0.266 208 T C 1.834 176.678 174.700 0.240 0.000 1.037 208 T CA 2.192 64.401 62.100 0.183 0.000 1.146 208 T CB -0.326 68.567 68.868 0.042 0.000 0.865 208 T HN 0.529 nan 8.240 nan 0.000 0.435 209 T N 1.664 116.331 114.554 0.189 0.000 2.739 209 T HA -0.027 4.323 4.350 -0.000 0.000 0.246 209 T C 2.411 177.339 174.700 0.380 0.000 1.058 209 T CA 1.365 63.634 62.100 0.282 0.000 1.184 209 T CB -0.848 68.154 68.868 0.224 0.000 0.887 209 T HN 0.303 nan 8.240 nan 0.000 0.408 210 T N 2.249 117.002 114.554 0.331 0.000 2.643 210 T HA -0.058 4.292 4.350 -0.000 0.000 0.264 210 T C 1.664 176.395 174.700 0.051 0.000 1.045 210 T CA 1.356 63.643 62.100 0.312 0.000 1.155 210 T CB -0.607 68.399 68.868 0.230 0.000 0.863 210 T HN 0.295 nan 8.240 nan 0.000 0.420 211 F N 2.097 121.795 119.950 -0.419 0.000 2.134 211 F HA 0.031 4.558 4.527 -0.000 0.000 0.299 211 F C 2.368 177.973 175.800 -0.325 0.000 1.097 211 F CA 1.267 58.791 58.000 -0.793 0.000 1.264 211 F CB -1.004 37.454 39.000 -0.903 0.000 1.001 211 F HN 0.167 nan 8.300 nan 0.000 0.479 212 G N 0.120 108.800 108.800 -0.199 0.000 2.553 212 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.218 212 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.218 212 G C 1.686 176.299 174.900 -0.479 0.000 1.195 212 G CA 1.375 46.302 45.100 -0.287 0.000 0.779 212 G HN 0.470 nan 8.290 nan 0.000 0.577 213 H N 0.318 119.227 119.070 -0.268 0.000 2.265 213 H HA -0.091 4.465 4.556 -0.000 0.000 0.295 213 H C 3.022 178.232 175.328 -0.196 0.000 1.084 213 H CA 1.978 57.880 56.048 -0.243 0.000 1.261 213 H CB -0.821 28.936 29.762 -0.009 0.000 1.360 213 H HN 0.285 nan 8.280 nan 0.000 0.487 214 T N 1.231 115.793 114.554 0.012 0.000 2.684 214 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 214 T C 2.162 176.795 174.700 -0.111 0.000 1.036 214 T CA 1.275 63.393 62.100 0.031 0.000 1.148 214 T CB -0.432 68.587 68.868 0.252 0.000 0.863 214 T HN 0.090 nan 8.240 nan 0.000 0.436 215 I N 1.368 121.689 120.570 -0.414 0.000 2.614 215 I HA -0.082 4.087 4.170 -0.000 0.000 0.258 215 I C 1.937 177.925 176.117 -0.214 0.000 1.189 215 I CA 1.000 62.035 61.300 -0.442 0.000 1.462 215 I CB -0.321 37.015 38.000 -1.106 0.000 1.092 215 I HN 0.172 nan 8.210 nan 0.000 0.442 216 D N 0.232 120.485 120.400 -0.245 0.000 2.103 216 D HA -0.162 4.478 4.640 -0.000 0.000 0.199 216 D C 2.221 178.507 176.300 -0.024 0.000 0.978 216 D CA 1.649 55.563 54.000 -0.143 0.000 0.829 216 D CB -0.087 40.552 40.800 -0.269 0.000 0.981 216 D HN 0.425 nan 8.370 nan 0.000 0.464 217 I N -0.169 120.394 120.570 -0.011 0.000 2.264 217 I HA -0.177 3.993 4.170 -0.000 0.000 0.248 217 I C 2.379 178.536 176.117 0.067 0.000 1.111 217 I CA 0.652 61.997 61.300 0.075 0.000 1.382 217 I CB -0.856 37.194 38.000 0.083 0.000 1.060 217 I HN 0.139 nan 8.210 nan 0.000 0.418 218 L N 1.381 122.615 121.223 0.018 0.000 1.970 218 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 218 L C 2.692 179.507 176.870 -0.092 0.000 1.071 218 L CA 1.978 56.809 54.840 -0.015 0.000 0.751 218 L CB -0.900 41.176 42.059 0.028 0.000 0.889 218 L HN 0.206 nan 8.230 nan 0.000 0.432 219 Q N -2.093 117.665 119.800 -0.070 0.000 2.181 219 Q HA -0.274 4.066 4.340 -0.000 0.000 0.205 219 Q C 2.076 177.910 176.000 -0.276 0.000 0.980 219 Q CA 2.169 57.864 55.803 -0.180 0.000 0.862 219 Q CB -0.334 28.413 28.738 0.015 0.000 0.905 219 Q HN 0.667 nan 8.270 nan 0.000 0.429 220 Y N -0.122 120.065 120.300 -0.189 0.000 2.314 220 Y HA -0.040 4.510 4.550 -0.000 0.000 0.294 220 Y C 1.890 177.641 175.900 -0.249 0.000 1.119 220 Y CA 1.083 59.094 58.100 -0.149 0.000 1.179 220 Y CB 0.112 38.547 38.460 -0.042 0.000 1.025 220 Y HN 0.016 nan 8.280 nan 0.000 0.541 221 M N -0.611 118.857 119.600 -0.220 0.000 2.132 221 M HA -0.162 4.318 4.480 -0.000 0.000 0.263 221 M C 1.846 177.926 176.300 -0.366 0.000 1.065 221 M CA 2.282 57.417 55.300 -0.275 0.000 1.122 221 M CB -0.421 32.109 32.600 -0.117 0.000 1.365 221 M HN 0.384 nan 8.290 nan 0.000 0.411 222 T N -3.458 110.865 114.554 -0.384 0.000 3.129 222 T HA 0.137 4.487 4.350 -0.000 0.000 0.251 222 T C 0.671 175.013 174.700 -0.597 0.000 1.117 222 T CA 0.346 62.207 62.100 -0.397 0.000 1.034 222 T CB -0.166 68.505 68.868 -0.327 0.000 0.968 222 T HN 0.309 nan 8.240 nan 0.000 0.526 223 S N 0.567 115.707 115.700 -0.933 0.000 3.631 223 S HA -0.119 4.351 4.470 -0.000 0.000 0.366 223 S C 0.072 173.687 174.600 -1.640 0.000 0.993 223 S CA 0.679 57.945 58.200 -1.556 0.000 1.167 223 S CB -1.932 60.818 63.200 -0.751 0.000 0.909 223 S HN 1.026 nan 8.310 nan 0.000 0.478 224 S N -0.389 114.391 115.700 -1.533 0.000 2.562 224 S HA 0.674 5.144 4.470 -0.000 0.000 0.274 224 S C -0.400 173.924 174.600 -0.460 0.000 1.160 224 S CA -0.779 56.983 58.200 -0.730 0.000 0.933 224 S CB 0.933 63.882 63.200 -0.418 0.000 1.100 224 S HN 0.297 nan 8.310 nan 0.000 0.468 225 Y N 2.253 122.636 120.300 0.138 0.000 2.230 225 Y HA 0.485 5.035 4.550 -0.000 0.000 0.354 225 Y C 0.618 176.515 175.900 -0.005 0.000 1.343 225 Y CA -0.290 57.895 58.100 0.142 0.000 1.693 225 Y CB 0.427 38.995 38.460 0.181 0.000 1.553 225 Y HN 0.623 nan 8.280 nan 0.000 0.599 226 F N -0.946 119.180 119.950 0.294 0.000 2.375 226 F HA 0.246 4.772 4.527 -0.000 0.000 0.317 226 F C 1.154 177.057 175.800 0.170 0.000 1.124 226 F CA 0.414 58.542 58.000 0.213 0.000 1.050 226 F CB 1.474 40.627 39.000 0.255 0.000 1.314 226 F HN 0.447 nan 8.300 nan 0.000 0.511 227 S N -0.128 115.811 115.700 0.398 0.000 3.393 227 S HA 0.427 4.897 4.470 -0.000 0.000 0.209 227 S C 0.101 174.827 174.600 0.210 0.000 0.897 227 S CA -0.218 58.125 58.200 0.238 0.000 0.825 227 S CB 0.232 63.530 63.200 0.165 0.000 0.898 227 S HN 0.510 nan 8.310 nan 0.000 0.615 228 R N 1.277 121.895 120.500 0.196 0.000 2.711 228 R HA 0.691 5.031 4.340 -0.000 0.000 0.284 228 R C -0.526 175.828 176.300 0.090 0.000 0.968 228 R CA -0.550 55.621 56.100 0.120 0.000 0.924 228 R CB 1.916 32.260 30.300 0.073 0.000 1.162 228 R HN 0.602 nan 8.270 nan 0.000 0.465 229 I N -0.988 119.579 120.570 -0.006 0.000 3.095 229 I HA 0.571 4.741 4.170 -0.000 0.000 0.310 229 I C -1.659 174.345 176.117 -0.187 0.000 1.196 229 I CA -0.828 60.359 61.300 -0.188 0.000 0.985 229 I CB 2.883 40.757 38.000 -0.210 0.000 1.250 229 I HN 0.569 nan 8.210 nan 0.000 0.446 230 N N 3.222 121.731 118.700 -0.318 0.000 2.425 230 N HA 0.698 5.438 4.740 -0.000 0.000 0.289 230 N C -1.920 173.453 175.510 -0.228 0.000 1.074 230 N CA -0.115 52.814 53.050 -0.201 0.000 0.905 230 N CB 2.623 41.032 38.487 -0.131 0.000 1.586 230 N HN 1.019 nan 8.380 nan 0.000 0.490 231 A N 3.130 125.873 122.820 -0.129 0.000 2.384 231 A HA 0.856 5.176 4.320 -0.000 0.000 0.312 231 A C -0.817 176.727 177.584 -0.066 0.000 1.113 231 A CA -0.605 51.379 52.037 -0.087 0.000 0.779 231 A CB 1.365 20.320 19.000 -0.075 0.000 1.307 231 A HN 0.638 nan 8.150 nan 0.000 0.436 232 M N 1.679 121.268 119.600 -0.018 0.000 2.263 232 M HA 0.413 4.893 4.480 -0.000 0.000 0.295 232 M C -1.415 174.869 176.300 -0.028 0.000 1.028 232 M CA -0.574 54.687 55.300 -0.066 0.000 0.921 232 M CB 2.092 34.684 32.600 -0.014 0.000 1.601 232 M HN 0.313 nan 8.290 nan 0.000 0.440 233 V N 3.690 123.490 119.914 -0.190 0.000 2.417 233 V HA 0.548 4.668 4.120 -0.000 0.000 0.291 233 V C -0.870 175.139 176.094 -0.143 0.000 1.024 233 V CA -0.433 61.819 62.300 -0.081 0.000 0.861 233 V CB 1.327 33.059 31.823 -0.153 0.000 0.985 233 V HN 0.583 nan 8.190 nan 0.000 0.436 234 F N 2.748 122.708 119.950 0.017 0.000 2.492 234 F HA 0.534 5.061 4.527 -0.000 0.000 0.327 234 F C 0.561 176.374 175.800 0.022 0.000 1.079 234 F CA -0.864 57.152 58.000 0.026 0.000 0.967 234 F CB 1.577 40.603 39.000 0.043 0.000 1.169 234 F HN 0.410 nan 8.300 nan 0.000 0.472 235 N N 1.454 120.260 118.700 0.175 0.000 2.765 235 N HA 0.212 4.952 4.740 -0.000 0.000 0.277 235 N C -0.329 175.247 175.510 0.109 0.000 1.750 235 N CA -0.075 53.043 53.050 0.113 0.000 0.827 235 N CB -0.243 38.281 38.487 0.062 0.000 1.200 235 N HN 0.619 nan 8.380 nan 0.000 0.494 236 N N -0.057 118.722 118.700 0.131 0.000 2.412 236 N HA 0.152 4.891 4.740 -0.000 0.000 0.184 236 N C -0.491 175.044 175.510 0.043 0.000 1.101 236 N CA 0.485 53.595 53.050 0.100 0.000 0.881 236 N CB 0.586 39.139 38.487 0.109 0.000 0.969 236 N HN 0.317 nan 8.380 nan 0.000 0.459 237 I N 0.796 121.367 120.570 0.001 0.000 2.503 237 I HA 0.229 4.399 4.170 -0.000 0.000 0.277 237 I C -2.041 174.093 176.117 0.029 0.000 1.078 237 I CA -1.799 59.487 61.300 -0.022 0.000 1.184 237 I CB 1.837 39.744 38.000 -0.155 0.000 1.353 237 I HN -0.190 nan 8.210 nan 0.000 0.490 238 P HA 0.042 nan 4.420 nan 0.000 0.230 238 P C -0.249 177.078 177.300 0.044 0.000 1.168 238 P CA 0.769 63.897 63.100 0.046 0.000 0.793 238 P CB 0.415 32.141 31.700 0.043 0.000 0.851 239 E N 0.059 120.286 120.200 0.045 0.000 2.216 239 E HA 0.250 4.600 4.350 -0.000 0.000 0.260 239 E C -0.448 176.179 176.600 0.045 0.000 0.880 239 E CA -0.473 55.950 56.400 0.039 0.000 0.765 239 E CB 1.539 31.263 29.700 0.039 0.000 1.174 239 E HN 0.185 nan 8.360 nan 0.000 0.417 240 Q N 1.550 121.364 119.800 0.022 0.000 2.230 240 Q HA 0.230 4.570 4.340 -0.000 0.000 0.248 240 Q C -0.510 175.502 176.000 0.021 0.000 0.915 240 Q CA -0.463 55.356 55.803 0.026 0.000 0.900 240 Q CB 1.463 30.189 28.738 -0.021 0.000 1.229 240 Q HN 0.349 nan 8.270 nan 0.000 0.439 241 E N 1.792 122.023 120.200 0.052 0.000 2.130 241 E HA 0.189 4.538 4.350 -0.000 0.000 0.284 241 E C -1.064 175.548 176.600 0.021 0.000 1.018 241 E CA -0.208 56.216 56.400 0.041 0.000 0.817 241 E CB 0.524 30.263 29.700 0.064 0.000 1.078 241 E HN 0.410 nan 8.360 nan 0.000 0.396 242 L N 5.618 126.842 121.223 0.002 0.000 2.453 242 L HA 0.185 4.525 4.340 -0.000 0.000 0.272 242 L C -0.114 176.761 176.870 0.009 0.000 1.182 242 L CA -0.017 54.819 54.840 -0.007 0.000 0.858 242 L CB -0.022 42.028 42.059 -0.015 0.000 1.120 242 L HN 0.566 nan 8.230 nan 0.000 0.474 243 I N -0.874 119.704 120.570 0.013 0.000 2.730 243 I HA 0.501 4.671 4.170 -0.000 0.000 0.298 243 I C -0.406 175.722 176.117 0.019 0.000 1.089 243 I CA -0.950 60.363 61.300 0.021 0.000 1.041 243 I CB 1.601 39.622 38.000 0.034 0.000 1.235 243 I HN 0.460 nan 8.210 nan 0.000 0.423 244 D N 2.594 123.005 120.400 0.019 0.000 2.376 244 D HA 0.171 4.811 4.640 -0.000 0.000 0.281 244 D C 0.714 177.028 176.300 0.023 0.000 1.215 244 D CA 0.069 54.080 54.000 0.017 0.000 1.062 244 D CB 0.276 41.084 40.800 0.014 0.000 1.124 244 D HN 0.576 nan 8.370 nan 0.000 0.550 245 E N -0.487 119.725 120.200 0.021 0.000 2.047 245 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 245 E C 2.164 178.780 176.600 0.026 0.000 0.987 245 E CA 0.831 57.246 56.400 0.024 0.000 0.799 245 E CB -0.298 29.413 29.700 0.019 0.000 0.752 245 E HN 0.357 nan 8.360 nan 0.000 0.449 246 R N -0.628 119.884 120.500 0.021 0.000 2.127 246 R HA -0.100 4.240 4.340 -0.000 0.000 0.238 246 R C 1.525 177.840 176.300 0.024 0.000 1.134 246 R CA 1.325 57.437 56.100 0.020 0.000 0.975 246 R CB -0.143 30.167 30.300 0.016 0.000 0.865 246 R HN 0.372 nan 8.270 nan 0.000 0.447 247 G N -1.205 107.611 108.800 0.027 0.000 2.164 247 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.154 247 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.154 247 G C -0.575 174.340 174.900 0.026 0.000 1.014 247 G CA -0.519 44.599 45.100 0.031 0.000 0.683 247 G HN 0.167 nan 8.290 nan 0.000 0.500 248 N N 0.542 119.255 118.700 0.021 0.000 2.493 248 N HA 0.503 5.243 4.740 -0.000 0.000 0.275 248 N C 0.398 175.919 175.510 0.018 0.000 1.186 248 N CA -0.177 52.883 53.050 0.017 0.000 0.978 248 N CB 0.659 39.154 38.487 0.013 0.000 1.184 248 N HN 0.333 nan 8.380 nan 0.000 0.487 249 R N 1.101 121.610 120.500 0.016 0.000 2.349 249 R HA 0.287 4.626 4.340 -0.000 0.000 0.299 249 R C 0.341 176.648 176.300 0.012 0.000 1.027 249 R CA -0.725 55.385 56.100 0.016 0.000 0.958 249 R CB 0.820 31.131 30.300 0.018 0.000 1.047 249 R HN 0.307 nan 8.270 nan 0.000 0.468 250 L N 1.954 123.184 121.223 0.011 0.000 2.627 250 L HA 0.166 4.506 4.340 -0.000 0.000 0.232 250 L C 1.153 178.027 176.870 0.008 0.000 1.150 250 L CA 0.442 55.287 54.840 0.008 0.000 0.917 250 L CB -1.063 41.000 42.059 0.006 0.000 1.104 250 L HN 1.083 nan 8.230 nan 0.000 0.445 251 G N 1.133 109.939 108.800 0.010 0.000 2.338 251 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.296 251 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.296 251 G C 0.166 175.072 174.900 0.010 0.000 1.040 251 G CA 0.823 45.929 45.100 0.011 0.000 1.004 251 G HN 0.514 nan 8.290 nan 0.000 0.509 252 Q N -0.768 119.038 119.800 0.009 0.000 2.263 252 Q HA 0.608 4.948 4.340 -0.000 0.000 0.262 252 Q C -0.225 175.778 176.000 0.005 0.000 0.984 252 Q CA -0.774 55.033 55.803 0.006 0.000 0.813 252 Q CB 1.154 29.893 28.738 0.002 0.000 1.299 252 Q HN 0.420 nan 8.270 nan 0.000 0.428 253 R N 1.698 122.203 120.500 0.007 0.000 2.474 253 R HA 0.767 5.107 4.340 -0.000 0.000 0.295 253 R C -0.584 175.714 176.300 -0.003 0.000 0.980 253 R CA -0.844 55.260 56.100 0.007 0.000 0.934 253 R CB 1.821 32.133 30.300 0.020 0.000 1.101 253 R HN 0.573 nan 8.270 nan 0.000 0.469 254 V N -0.218 119.686 119.914 -0.017 0.000 2.823 254 V HA 0.604 4.724 4.120 -0.000 0.000 0.312 254 V C -2.689 173.393 176.094 -0.019 0.000 1.072 254 V CA -3.059 59.225 62.300 -0.026 0.000 0.937 254 V CB 1.990 33.777 31.823 -0.060 0.000 1.013 254 V HN 0.573 nan 8.190 nan 0.000 0.430 255 P HA 0.359 nan 4.420 nan 0.000 0.275 255 P C -1.147 176.176 177.300 0.038 0.000 1.227 255 P CA -0.197 62.916 63.100 0.021 0.000 0.781 255 P CB 0.569 32.286 31.700 0.028 0.000 0.906 256 K N 1.289 121.727 120.400 0.063 0.000 2.376 256 K HA 0.384 4.704 4.320 -0.000 0.000 0.257 256 K C 0.265 176.917 176.600 0.086 0.000 0.939 256 K CA -0.395 55.964 56.287 0.121 0.000 0.809 256 K CB 0.944 33.553 32.500 0.182 0.000 1.121 256 K HN 0.463 nan 8.250 nan 0.000 0.425 257 T N -0.326 114.275 114.554 0.078 0.000 3.134 257 T HA 0.172 4.522 4.350 -0.000 0.000 0.260 257 T C 0.200 174.914 174.700 0.023 0.000 1.027 257 T CA -0.316 61.810 62.100 0.043 0.000 0.913 257 T CB 0.272 69.159 68.868 0.032 0.000 1.046 257 T HN 0.186 nan 8.240 nan 0.000 0.553 258 V N 2.631 122.551 119.914 0.011 0.000 2.732 258 V HA 0.568 4.688 4.120 -0.000 0.000 0.310 258 V C -2.443 173.586 176.094 -0.108 0.000 1.053 258 V CA -2.617 59.641 62.300 -0.069 0.000 0.957 258 V CB 2.283 34.015 31.823 -0.151 0.000 1.018 258 V HN 0.175 nan 8.190 nan 0.000 0.452 259 P HA 0.232 nan 4.420 nan 0.000 0.272 259 P C -1.025 176.219 177.300 -0.093 0.000 1.223 259 P CA 0.054 63.128 63.100 -0.043 0.000 0.784 259 P CB 0.390 32.083 31.700 -0.011 0.000 0.923 260 D N -1.630 118.799 120.400 0.049 0.000 2.563 260 D HA 0.197 4.836 4.640 -0.000 0.000 0.237 260 D C -0.444 175.954 176.300 0.163 0.000 1.282 260 D CA -0.140 53.918 54.000 0.096 0.000 0.816 260 D CB -0.430 40.421 40.800 0.085 0.000 1.066 260 D HN 0.455 nan 8.370 nan 0.000 0.501 261 H N -1.045 118.069 119.070 0.074 0.000 3.114 261 H HA 0.431 4.987 4.556 -0.000 0.000 0.325 261 H C -2.383 173.025 175.328 0.135 0.000 1.206 261 H CA -0.995 55.085 56.048 0.054 0.000 1.316 261 H CB 1.292 30.977 29.762 -0.129 0.000 1.981 261 H HN 0.050 nan 8.280 nan 0.000 0.527 262 L N 4.811 126.032 121.223 -0.004 0.000 2.376 262 L HA 0.515 4.854 4.340 -0.000 0.000 0.275 262 L C -1.948 175.043 176.870 0.202 0.000 0.987 262 L CA -0.703 54.188 54.840 0.084 0.000 0.828 262 L CB 1.254 43.207 42.059 -0.176 0.000 1.249 262 L HN 0.508 nan 8.230 nan 0.000 0.409 263 L N 6.120 127.524 121.223 0.301 0.000 2.262 263 L HA 0.488 4.828 4.340 -0.000 0.000 0.288 263 L C -0.656 176.309 176.870 0.158 0.000 1.035 263 L CA 0.200 55.191 54.840 0.252 0.000 0.820 263 L CB 0.632 42.861 42.059 0.282 0.000 1.204 263 L HN 0.642 nan 8.230 nan 0.000 0.424 264 F N 3.426 123.374 119.950 -0.004 0.000 2.575 264 F HA 0.733 5.260 4.527 -0.000 0.000 0.330 264 F C -0.485 175.336 175.800 0.034 0.000 1.056 264 F CA -0.349 57.609 58.000 -0.069 0.000 0.964 264 F CB 1.560 40.440 39.000 -0.201 0.000 1.258 264 F HN 0.515 nan 8.300 nan 0.000 0.484 265 Q N 3.015 122.160 119.800 -1.091 0.000 2.598 265 Q HA 0.515 4.855 4.340 -0.000 0.000 0.237 265 Q C -1.522 174.070 176.000 -0.680 0.000 0.914 265 Q CA -0.262 55.215 55.803 -0.544 0.000 1.065 265 Q CB 1.421 30.020 28.738 -0.230 0.000 1.586 265 Q HN 1.179 nan 8.270 nan 0.000 0.484 266 G N 0.775 109.404 108.800 -0.286 0.000 2.578 266 G HA2 0.688 4.648 3.960 -0.000 0.000 0.302 266 G HA3 0.688 4.648 3.960 -0.000 0.000 0.302 266 G C -1.351 173.711 174.900 0.269 0.000 1.243 266 G CA 0.073 45.148 45.100 -0.042 0.000 0.843 266 G HN 0.704 nan 8.290 nan 0.000 0.486 267 T N -1.171 113.629 114.554 0.411 0.000 3.011 267 T HA 0.610 4.960 4.350 -0.000 0.000 0.303 267 T C -0.303 174.472 174.700 0.124 0.000 0.997 267 T CA -0.575 61.663 62.100 0.229 0.000 1.007 267 T CB 1.100 70.049 68.868 0.134 0.000 1.017 267 T HN 0.557 nan 8.240 nan 0.000 0.443 268 L N 4.093 125.243 121.223 -0.120 0.000 2.499 268 L HA 0.136 4.476 4.340 -0.000 0.000 0.273 268 L C 1.684 178.501 176.870 -0.089 0.000 1.195 268 L CA -0.723 53.953 54.840 -0.275 0.000 0.882 268 L CB 0.362 42.244 42.059 -0.295 0.000 1.133 268 L HN 0.651 nan 8.230 nan 0.000 0.483 269 L N 3.233 124.428 121.223 -0.047 0.000 2.079 269 L HA -0.156 4.183 4.340 -0.000 0.000 0.210 269 L C 0.863 177.733 176.870 -0.000 0.000 1.081 269 L CA 1.590 56.447 54.840 0.028 0.000 0.752 269 L CB -0.463 41.650 42.059 0.089 0.000 0.896 269 L HN 0.620 nan 8.230 nan 0.000 0.433 270 N N -0.107 118.563 118.700 -0.050 0.000 2.402 270 N HA 0.403 5.143 4.740 -0.000 0.000 0.252 270 N C 0.724 176.203 175.510 -0.052 0.000 1.118 270 N CA 0.842 53.860 53.050 -0.053 0.000 0.945 270 N CB 0.458 38.887 38.487 -0.097 0.000 1.147 270 N HN 0.346 nan 8.380 nan 0.000 0.495 271 G N 2.984 111.770 108.800 -0.023 0.000 2.143 271 G HA2 -0.371 3.588 3.960 -0.000 0.000 0.249 271 G HA3 -0.371 3.588 3.960 -0.000 0.000 0.249 271 G C 0.298 175.193 174.900 -0.008 0.000 0.981 271 G CA 0.051 45.141 45.100 -0.017 0.000 0.665 271 G HN 0.922 nan 8.290 nan 0.000 0.528 272 N N -1.358 117.341 118.700 -0.001 0.000 2.699 272 N HA -0.197 4.543 4.740 -0.000 0.000 0.256 272 N C 0.270 175.787 175.510 0.013 0.000 0.993 272 N CA 0.779 53.837 53.050 0.014 0.000 0.759 272 N CB -0.752 37.749 38.487 0.023 0.000 0.906 272 N HN 0.642 nan 8.380 nan 0.000 0.541 273 V N 2.040 121.951 119.914 -0.005 0.000 2.455 273 V HA 0.235 4.355 4.120 -0.000 0.000 0.273 273 V C -1.722 174.393 176.094 0.035 0.000 1.045 273 V CA -0.939 61.362 62.300 0.003 0.000 0.976 273 V CB 1.155 32.959 31.823 -0.032 0.000 0.993 273 V HN 0.228 nan 8.190 nan 0.000 0.475 274 P HA 0.195 nan 4.420 nan 0.000 0.268 274 P C -0.782 176.589 177.300 0.118 0.000 1.204 274 P CA 0.085 63.235 63.100 0.083 0.000 0.768 274 P CB 0.670 32.411 31.700 0.068 0.000 0.842 275 V N 2.426 122.447 119.914 0.178 0.000 2.577 275 V HA 0.450 4.570 4.120 -0.000 0.000 0.303 275 V C -0.060 176.176 176.094 0.236 0.000 1.042 275 V CA -0.465 61.986 62.300 0.250 0.000 0.872 275 V CB 1.871 33.963 31.823 0.447 0.000 0.998 275 V HN 0.549 nan 8.190 nan 0.000 0.423 276 S N 4.165 119.990 115.700 0.207 0.000 2.472 276 S HA 0.717 5.187 4.470 -0.000 0.000 0.303 276 S C -0.728 174.014 174.600 0.237 0.000 1.099 276 S CA -0.283 58.023 58.200 0.178 0.000 1.077 276 S CB 1.122 64.393 63.200 0.118 0.000 1.031 276 S HN 0.808 nan 8.310 nan 0.000 0.487 277 C N 2.716 122.183 119.300 0.278 0.000 2.698 277 C HA 0.857 5.317 4.460 -0.000 0.000 0.309 277 C C -0.271 174.858 174.990 0.231 0.000 1.186 277 C CA -0.603 58.608 59.018 0.321 0.000 1.474 277 C CB 1.535 29.646 27.740 0.618 0.000 2.020 277 C HN 0.858 nan 8.230 nan 0.000 0.474 278 S N 1.566 117.328 115.700 0.104 0.000 2.736 278 S HA 0.742 5.212 4.470 -0.000 0.000 0.285 278 S C -1.583 172.909 174.600 -0.180 0.000 1.163 278 S CA -0.268 57.971 58.200 0.064 0.000 1.025 278 S CB 0.316 63.564 63.200 0.081 0.000 1.030 278 S HN 0.485 nan 8.310 nan 0.000 0.486 279 F N 3.555 123.346 119.950 -0.265 0.000 2.402 279 F HA 0.483 5.010 4.527 -0.000 0.000 0.355 279 F C 0.446 175.866 175.800 -0.633 0.000 1.123 279 F CA -0.649 57.162 58.000 -0.316 0.000 1.021 279 F CB 1.569 40.469 39.000 -0.166 0.000 1.160 279 F HN 0.392 nan 8.300 nan 0.000 0.451 280 K N 1.843 122.087 120.400 -0.259 0.000 2.205 280 K HA 0.356 4.676 4.320 -0.000 0.000 0.279 280 K C 1.223 177.803 176.600 -0.034 0.000 1.027 280 K CA 0.017 56.209 56.287 -0.159 0.000 0.932 280 K CB 1.273 33.749 32.500 -0.039 0.000 1.032 280 K HN 0.829 nan 8.250 nan 0.000 0.466 281 G N 2.432 111.261 108.800 0.048 0.000 2.514 281 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.217 281 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.217 281 G C 0.622 175.583 174.900 0.102 0.000 1.198 281 G CA 1.174 46.358 45.100 0.141 0.000 0.780 281 G HN 0.808 nan 8.290 nan 0.000 0.565 282 G N -1.273 107.558 108.800 0.051 0.000 2.795 282 G HA2 0.410 4.370 3.960 -0.000 0.000 0.127 282 G HA3 0.410 4.370 3.960 -0.000 0.000 0.127 282 G C -0.872 174.050 174.900 0.037 0.000 1.203 282 G CA -0.523 44.578 45.100 0.001 0.000 1.145 282 G HN 0.327 nan 8.290 nan 0.000 0.580 283 K N 1.088 121.533 120.400 0.074 0.000 2.138 283 K HA 0.435 4.755 4.320 -0.000 0.000 0.251 283 K C -2.327 174.384 176.600 0.184 0.000 1.015 283 K CA -1.154 55.191 56.287 0.096 0.000 0.917 283 K CB 0.748 33.304 32.500 0.094 0.000 1.021 283 K HN 0.110 nan 8.250 nan 0.000 0.485 284 P HA -0.039 nan 4.420 nan 0.000 0.271 284 P C -0.343 176.975 177.300 0.029 0.000 1.233 284 P CA -0.235 62.900 63.100 0.058 0.000 0.789 284 P CB 0.327 32.042 31.700 0.025 0.000 0.951 285 T N -1.449 113.101 114.554 -0.007 0.000 2.754 285 T HA 0.241 4.591 4.350 -0.000 0.000 0.286 285 T C 0.158 174.831 174.700 -0.045 0.000 0.997 285 T CA -0.794 61.287 62.100 -0.031 0.000 0.982 285 T CB 0.266 69.107 68.868 -0.045 0.000 1.027 285 T HN 0.162 nan 8.240 nan 0.000 0.529 286 K N 1.631 121.999 120.400 -0.053 0.000 2.379 286 K HA 0.144 4.464 4.320 -0.000 0.000 0.284 286 K C 1.014 177.539 176.600 -0.125 0.000 1.044 286 K CA -0.772 55.480 56.287 -0.059 0.000 0.974 286 K CB 0.714 33.194 32.500 -0.033 0.000 0.962 286 K HN 0.458 nan 8.250 nan 0.000 0.474 287 K N 2.038 122.303 120.400 -0.224 0.000 2.167 287 K HA -0.029 4.291 4.320 -0.000 0.000 0.203 287 K C 0.903 177.112 176.600 -0.652 0.000 1.052 287 K CA 1.371 57.351 56.287 -0.513 0.000 0.956 287 K CB 0.137 32.155 32.500 -0.804 0.000 0.735 287 K HN 0.497 nan 8.250 nan 0.000 0.451 288 F N 0.641 120.582 119.950 -0.016 0.000 2.764 288 F HA 0.231 4.758 4.527 -0.000 0.000 0.310 288 F C -0.022 175.762 175.800 -0.026 0.000 1.124 288 F CA -0.424 57.565 58.000 -0.019 0.000 1.252 288 F CB 0.881 39.870 39.000 -0.018 0.000 1.010 288 F HN -0.306 nan 8.300 nan 0.000 0.518 289 T N -0.363 114.232 114.554 0.069 0.000 2.932 289 T HA 0.244 4.594 4.350 -0.000 0.000 0.318 289 T C -0.575 174.116 174.700 -0.014 0.000 1.265 289 T CA -1.132 60.986 62.100 0.030 0.000 1.036 289 T CB 2.287 71.171 68.868 0.027 0.000 1.209 289 T HN -0.292 nan 8.240 nan 0.000 0.484 290 K N 2.174 122.559 120.400 -0.024 0.000 2.380 290 K HA 0.184 4.503 4.320 -0.000 0.000 0.267 290 K C 1.020 177.588 176.600 -0.055 0.000 0.990 290 K CA -0.131 56.134 56.287 -0.037 0.000 0.946 290 K CB 0.394 32.875 32.500 -0.032 0.000 0.937 290 K HN 0.472 nan 8.250 nan 0.000 0.491 291 N N 0.521 119.182 118.700 -0.065 0.000 2.416 291 N HA -0.066 4.674 4.740 -0.000 0.000 0.177 291 N C 0.107 175.542 175.510 -0.125 0.000 1.036 291 N CA 0.325 53.318 53.050 -0.095 0.000 0.901 291 N CB 0.083 38.511 38.487 -0.098 0.000 0.976 291 N HN 0.271 nan 8.380 nan 0.000 0.444 292 L N 0.813 121.979 121.223 -0.094 0.000 2.362 292 L HA 0.525 4.865 4.340 -0.000 0.000 0.275 292 L C -1.230 175.599 176.870 -0.069 0.000 0.998 292 L CA -0.617 54.164 54.840 -0.098 0.000 0.820 292 L CB 2.070 44.096 42.059 -0.054 0.000 1.270 292 L HN -0.322 nan 8.230 nan 0.000 0.415 293 V N 6.478 126.341 119.914 -0.084 0.000 2.711 293 V HA 0.473 4.593 4.120 -0.000 0.000 0.304 293 V C -0.588 175.479 176.094 -0.045 0.000 1.097 293 V CA -0.374 61.893 62.300 -0.054 0.000 0.906 293 V CB 1.966 33.753 31.823 -0.060 0.000 1.015 293 V HN 0.626 nan 8.190 nan 0.000 0.427 294 I N 3.499 124.059 120.570 -0.017 0.000 2.390 294 I HA 0.406 4.576 4.170 -0.000 0.000 0.283 294 I C -0.883 175.208 176.117 -0.043 0.000 1.016 294 I CA -0.178 61.114 61.300 -0.013 0.000 1.151 294 I CB 1.600 39.607 38.000 0.011 0.000 1.293 294 I HN 0.501 nan 8.210 nan 0.000 0.458 295 D N 7.907 128.258 120.400 -0.081 0.000 2.485 295 D HA 0.405 5.045 4.640 -0.000 0.000 0.229 295 D C -0.299 175.741 176.300 -0.434 0.000 1.101 295 D CA -0.196 53.684 54.000 -0.200 0.000 0.906 295 D CB 0.708 41.448 40.800 -0.100 0.000 1.019 295 D HN 0.297 nan 8.370 nan 0.000 0.516 296 I N 4.084 124.432 120.570 -0.370 0.000 2.325 296 I HA 0.164 4.334 4.170 -0.000 0.000 0.291 296 I C 0.175 176.049 176.117 -0.404 0.000 1.019 296 I CA -0.560 60.544 61.300 -0.326 0.000 1.302 296 I CB 0.834 38.757 38.000 -0.129 0.000 1.401 296 I HN 0.190 nan 8.210 nan 0.000 0.485 297 H N 5.143 124.229 119.070 0.026 0.000 2.511 297 H HA 0.516 5.072 4.556 -0.000 0.000 0.328 297 H C 0.180 175.521 175.328 0.021 0.000 1.044 297 H CA -0.504 55.560 56.048 0.026 0.000 1.212 297 H CB 1.836 31.610 29.762 0.020 0.000 1.428 297 H HN 0.767 nan 8.280 nan 0.000 0.483 298 G N 0.408 109.288 108.800 0.134 0.000 2.667 298 G HA2 0.264 4.224 3.960 -0.000 0.000 0.310 298 G HA3 0.264 4.224 3.960 -0.000 0.000 0.310 298 G C 0.979 175.918 174.900 0.066 0.000 1.259 298 G CA -0.195 44.953 45.100 0.080 0.000 1.019 298 G HN 0.527 nan 8.290 nan 0.000 0.496 299 T N -2.409 112.169 114.554 0.040 0.000 2.978 299 T HA 0.063 4.413 4.350 -0.000 0.000 0.262 299 T C 1.560 176.272 174.700 0.020 0.000 1.063 299 T CA 0.933 63.049 62.100 0.025 0.000 1.140 299 T CB -0.010 68.866 68.868 0.013 0.000 0.886 299 T HN 0.403 nan 8.240 nan 0.000 0.470 300 K N 0.777 121.189 120.400 0.020 0.000 2.358 300 K HA 0.504 4.824 4.320 -0.000 0.000 0.197 300 K C 0.781 177.397 176.600 0.028 0.000 1.025 300 K CA -0.035 56.256 56.287 0.006 0.000 1.104 300 K CB 1.048 33.534 32.500 -0.023 0.000 0.855 300 K HN 0.509 nan 8.250 nan 0.000 0.531 301 G N 0.399 109.236 108.800 0.063 0.000 2.356 301 G HA2 0.149 4.109 3.960 -0.000 0.000 0.294 301 G HA3 0.149 4.109 3.960 -0.000 0.000 0.294 301 G C -2.065 172.911 174.900 0.127 0.000 1.423 301 G CA -0.729 44.431 45.100 0.101 0.000 0.806 301 G HN -0.108 nan 8.290 nan 0.000 0.527 302 D N -1.027 119.463 120.400 0.150 0.000 2.449 302 D HA 0.841 5.481 4.640 -0.000 0.000 0.250 302 D C -0.553 175.839 176.300 0.153 0.000 1.050 302 D CA -0.231 53.860 54.000 0.150 0.000 1.024 302 D CB 2.127 43.036 40.800 0.182 0.000 1.218 302 D HN 0.475 nan 8.370 nan 0.000 0.566 303 L N 0.527 121.806 121.223 0.093 0.000 2.676 303 L HA 0.369 4.708 4.340 -0.000 0.000 0.262 303 L C -1.776 175.133 176.870 0.065 0.000 0.932 303 L CA -0.468 54.447 54.840 0.125 0.000 0.932 303 L CB 1.233 43.340 42.059 0.081 0.000 1.355 303 L HN 0.280 nan 8.230 nan 0.000 0.421 304 K N 5.459 125.948 120.400 0.149 0.000 2.468 304 K HA 0.658 4.978 4.320 -0.000 0.000 0.252 304 K C -2.133 174.591 176.600 0.208 0.000 0.932 304 K CA -0.673 55.679 56.287 0.108 0.000 0.794 304 K CB 2.019 34.535 32.500 0.027 0.000 1.241 304 K HN 0.606 nan 8.250 nan 0.000 0.428 305 L N 3.323 124.616 121.223 0.116 0.000 2.313 305 L HA 0.483 4.823 4.340 -0.000 0.000 0.283 305 L C -0.441 176.470 176.870 0.069 0.000 1.013 305 L CA -0.586 54.316 54.840 0.104 0.000 0.816 305 L CB 1.884 43.981 42.059 0.063 0.000 1.236 305 L HN 0.661 nan 8.230 nan 0.000 0.419 306 E N 1.376 121.622 120.200 0.076 0.000 2.256 306 E HA 0.746 5.096 4.350 -0.000 0.000 0.267 306 E C -0.548 176.041 176.600 -0.018 0.000 0.892 306 E CA -0.705 55.715 56.400 0.034 0.000 0.775 306 E CB 2.816 32.562 29.700 0.076 0.000 1.207 306 E HN 0.708 nan 8.360 nan 0.000 0.420 307 G N 0.665 109.454 108.800 -0.019 0.000 2.766 307 G HA2 0.346 4.306 3.960 -0.000 0.000 0.288 307 G HA3 0.346 4.306 3.960 -0.000 0.000 0.288 307 G C -0.843 174.048 174.900 -0.015 0.000 1.408 307 G CA -0.475 44.617 45.100 -0.014 0.000 0.852 307 G HN 0.464 nan 8.290 nan 0.000 0.487 308 D N -0.690 119.710 120.400 0.001 0.000 2.469 308 D HA 0.315 4.954 4.640 -0.000 0.000 0.213 308 D C 1.901 178.197 176.300 -0.006 0.000 1.135 308 D CA 0.549 54.543 54.000 -0.009 0.000 0.834 308 D CB 1.203 42.002 40.800 -0.000 0.000 1.009 308 D HN 0.409 nan 8.370 nan 0.000 0.507 309 A N 0.296 123.127 122.820 0.018 0.000 1.878 309 A HA 0.465 4.785 4.320 -0.000 0.000 0.213 309 A C 2.143 179.676 177.584 -0.086 0.000 1.192 309 A CA 1.403 53.466 52.037 0.045 0.000 0.619 309 A CB -0.465 18.632 19.000 0.161 0.000 0.837 309 A HN 0.273 nan 8.150 nan 0.000 0.446 310 G N -2.457 106.271 108.800 -0.121 0.000 2.234 310 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.235 310 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.235 310 G C -0.004 174.711 174.900 -0.309 0.000 0.997 310 G CA 0.206 45.140 45.100 -0.277 0.000 0.623 310 G HN 0.443 nan 8.290 nan 0.000 0.514 311 F N 1.917 121.893 119.950 0.045 0.000 2.309 311 F HA 0.717 5.244 4.527 -0.000 0.000 0.366 311 F C 1.532 177.373 175.800 0.070 0.000 1.104 311 F CA -0.229 57.811 58.000 0.067 0.000 1.179 311 F CB 1.040 40.078 39.000 0.064 0.000 1.437 311 F HN 0.196 nan 8.300 nan 0.000 0.528 312 A N 2.600 125.552 122.820 0.219 0.000 1.908 312 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 312 A C 2.337 180.018 177.584 0.162 0.000 1.181 312 A CA 1.969 54.106 52.037 0.167 0.000 0.627 312 A CB -0.452 18.633 19.000 0.143 0.000 0.818 312 A HN 0.676 nan 8.150 nan 0.000 0.445 313 E N 0.714 120.971 120.200 0.095 0.000 2.204 313 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 313 E C 1.098 177.761 176.600 0.106 0.000 0.990 313 E CA 1.699 58.106 56.400 0.012 0.000 0.821 313 E CB -0.504 28.993 29.700 -0.338 0.000 0.750 313 E HN 0.892 nan 8.360 nan 0.000 0.477 314 I N -1.709 118.956 120.570 0.158 0.000 3.491 314 I HA 0.394 4.564 4.170 -0.000 0.000 0.332 314 I C -0.130 176.104 176.117 0.195 0.000 1.565 314 I CA -0.860 60.549 61.300 0.182 0.000 1.050 314 I CB 1.147 39.273 38.000 0.210 0.000 1.348 314 I HN -0.062 nan 8.210 nan 0.000 0.506 315 S N 1.149 116.980 115.700 0.219 0.000 2.532 315 S HA 0.540 5.009 4.470 -0.000 0.000 0.301 315 S C -0.515 174.240 174.600 0.260 0.000 1.083 315 S CA -0.616 57.708 58.200 0.208 0.000 1.025 315 S CB 1.190 64.496 63.200 0.177 0.000 1.056 315 S HN 0.410 nan 8.310 nan 0.000 0.494 316 N N 3.779 122.628 118.700 0.249 0.000 2.415 316 N HA 0.347 5.087 4.740 -0.000 0.000 0.246 316 N C -0.712 174.877 175.510 0.131 0.000 1.078 316 N CA -0.077 53.177 53.050 0.339 0.000 0.942 316 N CB -0.181 38.506 38.487 0.332 0.000 1.140 316 N HN 0.572 nan 8.380 nan 0.000 0.501 317 L N 1.657 122.766 121.223 -0.190 0.000 2.416 317 L HA 0.596 4.936 4.340 -0.000 0.000 0.263 317 L C -0.058 176.406 176.870 -0.677 0.000 1.065 317 L CA -1.236 53.324 54.840 -0.466 0.000 0.798 317 L CB 1.098 42.876 42.059 -0.469 0.000 1.267 317 L HN 0.083 nan 8.230 nan 0.000 0.467 318 V N 1.644 121.300 119.914 -0.429 0.000 2.555 318 V HA 0.388 4.508 4.120 -0.000 0.000 0.302 318 V C -0.627 175.320 176.094 -0.244 0.000 1.038 318 V CA -0.549 61.517 62.300 -0.389 0.000 0.887 318 V CB 2.036 33.627 31.823 -0.387 0.000 0.991 318 V HN 0.408 nan 8.190 nan 0.000 0.434 319 L N 5.891 127.019 121.223 -0.158 0.000 2.298 319 L HA 0.623 4.963 4.340 -0.000 0.000 0.284 319 L C -1.287 175.609 176.870 0.042 0.000 1.013 319 L CA 0.017 54.910 54.840 0.089 0.000 0.824 319 L CB 0.892 43.153 42.059 0.336 0.000 1.221 319 L HN 0.534 nan 8.230 nan 0.000 0.418 320 Y N 5.422 125.836 120.300 0.191 0.000 2.342 320 Y HA 0.597 5.147 4.550 -0.000 0.000 0.334 320 Y C -0.758 175.312 175.900 0.282 0.000 1.067 320 Y CA -0.441 57.759 58.100 0.166 0.000 1.128 320 Y CB 1.304 39.805 38.460 0.070 0.000 1.200 320 Y HN 0.566 nan 8.280 nan 0.000 0.464 321 Y N -0.232 120.176 120.300 0.180 0.000 2.298 321 Y HA 0.591 5.141 4.550 -0.000 0.000 0.322 321 Y C -0.331 175.663 175.900 0.156 0.000 1.138 321 Y CA -1.256 56.928 58.100 0.141 0.000 1.127 321 Y CB 0.318 38.821 38.460 0.073 0.000 1.178 321 Y HN 0.563 nan 8.280 nan 0.000 0.428 322 S N 2.666 118.475 115.700 0.181 0.000 2.484 322 S HA 0.954 5.423 4.470 -0.000 0.000 0.256 322 S C 0.652 175.398 174.600 0.243 0.000 1.223 322 S CA 0.136 58.415 58.200 0.132 0.000 1.002 322 S CB 0.723 63.981 63.200 0.096 0.000 1.043 322 S HN 2.129 nan 8.310 nan 0.000 0.517 323 G N -1.385 107.502 108.800 0.146 0.000 2.280 323 G HA2 0.231 4.191 3.960 -0.000 0.000 0.277 323 G HA3 0.231 4.191 3.960 -0.000 0.000 0.277 323 G C -0.185 174.698 174.900 -0.029 0.000 1.288 323 G CA -0.180 44.971 45.100 0.085 0.000 1.075 323 G HN 1.619 nan 8.290 nan 0.000 0.480 324 T N 1.816 116.242 114.554 -0.213 0.000 2.910 324 T HA -0.180 4.170 4.350 -0.000 0.000 0.459 324 T C 1.309 175.960 174.700 -0.083 0.000 0.777 324 T CA 1.571 63.560 62.100 -0.185 0.000 2.387 324 T CB -0.776 68.015 68.868 -0.128 0.000 1.610 324 T HN 0.775 nan 8.240 nan 0.000 0.515 348 E N 2.802 123.001 120.200 -0.001 0.000 2.105 348 E HA 0.235 4.585 4.350 -0.000 0.000 0.285 348 E C -0.185 176.419 176.600 0.007 0.000 1.055 348 E CA -0.433 55.968 56.400 0.002 0.000 0.843 348 E CB 0.527 30.230 29.700 0.006 0.000 1.067 348 E HN 0.300 nan 8.360 nan 0.000 0.398 349 I N 5.590 126.167 120.570 0.011 0.000 2.416 349 I HA 0.135 4.305 4.170 -0.000 0.000 0.288 349 I C 0.448 176.565 176.117 0.000 0.000 1.051 349 I CA -0.099 61.206 61.300 0.008 0.000 1.375 349 I CB 0.722 38.734 38.000 0.019 0.000 1.407 349 I HN 0.537 nan 8.210 nan 0.000 0.516 350 M N 6.492 126.078 119.600 -0.023 0.000 2.409 350 M HA 0.446 4.926 4.480 -0.000 0.000 0.329 350 M C -0.467 175.740 176.300 -0.156 0.000 1.180 350 M CA -0.346 54.918 55.300 -0.060 0.000 1.053 350 M CB 1.606 34.201 32.600 -0.008 0.000 1.586 350 M HN 0.435 nan 8.290 nan 0.000 0.461 351 K N 1.220 121.413 120.400 -0.345 0.000 2.498 351 K HA 0.706 5.026 4.320 -0.000 0.000 0.254 351 K C -1.699 174.652 176.600 -0.415 0.000 0.933 351 K CA -0.771 55.229 56.287 -0.477 0.000 0.806 351 K CB 2.878 34.841 32.500 -0.895 0.000 1.301 351 K HN 0.390 nan 8.250 nan 0.000 0.432 352 V N 2.242 122.037 119.914 -0.199 0.000 2.715 352 V HA 0.443 4.563 4.120 -0.000 0.000 0.310 352 V C -1.361 174.763 176.094 0.049 0.000 1.054 352 V CA -0.901 61.296 62.300 -0.170 0.000 0.928 352 V CB 1.507 33.172 31.823 -0.263 0.000 1.007 352 V HN 0.758 nan 8.190 nan 0.000 0.437 353 Y N 3.532 123.822 120.300 -0.018 0.000 2.354 353 Y HA 0.629 5.178 4.550 -0.000 0.000 0.330 353 Y C -0.850 175.172 175.900 0.203 0.000 1.011 353 Y CA -0.474 57.698 58.100 0.121 0.000 1.099 353 Y CB 1.299 39.894 38.460 0.225 0.000 1.179 353 Y HN 0.827 nan 8.280 nan 0.000 0.442 354 H N 7.114 125.925 119.070 -0.430 0.000 2.856 354 H HA 0.437 4.993 4.556 -0.000 0.000 0.355 354 H C -1.757 173.372 175.328 -0.333 0.000 1.079 354 H CA -0.901 54.970 56.048 -0.294 0.000 1.240 354 H CB 1.577 31.235 29.762 -0.173 0.000 1.701 354 H HN 0.797 nan 8.280 nan 0.000 0.527 355 L N 5.634 126.521 121.223 -0.560 0.000 2.268 355 L HA 0.334 4.674 4.340 -0.000 0.000 0.289 355 L C 0.810 177.338 176.870 -0.569 0.000 1.064 355 L CA -0.260 54.283 54.840 -0.495 0.000 0.824 355 L CB 0.677 42.469 42.059 -0.445 0.000 1.202 355 L HN 0.362 nan 8.230 nan 0.000 0.433 356 R N 3.524 123.789 120.500 -0.393 0.000 2.491 356 R HA 0.043 4.383 4.340 -0.000 0.000 0.283 356 R C 0.144 176.384 176.300 -0.100 0.000 1.072 356 R CA 0.045 55.998 56.100 -0.246 0.000 1.048 356 R CB 0.133 30.382 30.300 -0.086 0.000 0.983 356 R HN 0.681 nan 8.270 nan 0.000 0.450 357 N N 2.003 120.684 118.700 -0.033 0.000 2.688 357 N HA -0.313 4.427 4.740 -0.000 0.000 0.258 357 N C -1.666 173.868 175.510 0.040 0.000 1.016 357 N CA 0.715 53.770 53.050 0.009 0.000 0.747 357 N CB -0.874 37.612 38.487 -0.002 0.000 0.895 357 N HN 0.452 nan 8.380 nan 0.000 0.543 358 Y N 1.075 121.333 120.300 -0.070 0.000 2.335 358 Y HA 0.469 5.019 4.550 -0.000 0.000 0.338 358 Y C -0.366 175.527 175.900 -0.011 0.000 0.977 358 Y CA -1.441 56.625 58.100 -0.057 0.000 1.114 358 Y CB 0.871 39.287 38.460 -0.073 0.000 1.182 358 Y HN 0.116 nan 8.280 nan 0.000 0.463 359 N N 4.787 123.124 118.700 -0.605 0.000 2.439 359 N HA 0.250 4.990 4.740 -0.000 0.000 0.243 359 N C 0.274 175.343 175.510 -0.735 0.000 1.088 359 N CA 0.521 53.279 53.050 -0.486 0.000 0.940 359 N CB 1.243 39.546 38.487 -0.306 0.000 1.180 359 N HN 0.881 nan 8.380 nan 0.000 0.505 360 A N 4.021 126.585 122.820 -0.427 0.000 2.016 360 A HA -0.004 4.316 4.320 -0.000 0.000 0.217 360 A C 1.860 179.408 177.584 -0.060 0.000 1.162 360 A CA 0.591 52.518 52.037 -0.183 0.000 0.662 360 A CB -0.276 18.846 19.000 0.203 0.000 0.812 360 A HN 0.665 nan 8.150 nan 0.000 0.450 361 I N -0.375 120.153 120.570 -0.070 0.000 2.163 361 I HA -0.221 3.949 4.170 -0.000 0.000 0.243 361 I C 2.265 178.344 176.117 -0.064 0.000 1.085 361 I CA 1.403 62.674 61.300 -0.048 0.000 1.347 361 I CB -0.401 37.527 38.000 -0.119 0.000 1.044 361 I HN 0.138 nan 8.210 nan 0.000 0.408 362 V N 0.253 120.094 119.914 -0.122 0.000 2.599 362 V HA 0.037 4.157 4.120 -0.000 0.000 0.245 362 V C 2.515 178.581 176.094 -0.048 0.000 1.046 362 V CA 1.529 63.774 62.300 -0.092 0.000 1.065 362 V CB -1.253 30.496 31.823 -0.123 0.000 0.703 362 V HN 0.511 nan 8.190 nan 0.000 0.464 363 G N 0.662 109.358 108.800 -0.174 0.000 2.459 363 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.217 363 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.217 363 G C 1.359 176.357 174.900 0.164 0.000 1.183 363 G CA 1.396 46.425 45.100 -0.118 0.000 0.776 363 G HN 0.610 nan 8.290 nan 0.000 0.552 364 N N 0.047 118.854 118.700 0.178 0.000 2.084 364 N HA -0.052 4.688 4.740 -0.000 0.000 0.190 364 N C 2.136 177.767 175.510 0.202 0.000 1.030 364 N CA 0.669 53.852 53.050 0.222 0.000 0.849 364 N CB -0.072 38.539 38.487 0.206 0.000 1.012 364 N HN 0.116 nan 8.380 nan 0.000 0.423 365 I N 1.554 122.227 120.570 0.172 0.000 2.163 365 I HA -0.313 3.857 4.170 -0.000 0.000 0.243 365 I C 2.420 178.685 176.117 0.246 0.000 1.085 365 I CA 1.540 62.943 61.300 0.173 0.000 1.347 365 I CB -1.330 36.713 38.000 0.072 0.000 1.044 365 I HN 0.391 nan 8.210 nan 0.000 0.408 366 H N 1.697 120.829 119.070 0.103 0.000 2.321 366 H HA -0.227 4.328 4.556 -0.000 0.000 0.295 366 H C 2.379 177.814 175.328 0.178 0.000 1.102 366 H CA 2.277 58.388 56.048 0.105 0.000 1.266 366 H CB 0.055 29.842 29.762 0.042 0.000 1.363 366 H HN 0.180 nan 8.280 nan 0.000 0.492 367 R N -0.141 120.571 120.500 0.353 0.000 2.081 367 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 367 R C 2.580 178.995 176.300 0.191 0.000 1.131 367 R CA 1.116 57.384 56.100 0.281 0.000 0.960 367 R CB -0.505 29.941 30.300 0.243 0.000 0.856 367 R HN 0.235 nan 8.270 nan 0.000 0.436 368 L N -0.522 120.802 121.223 0.167 0.000 2.012 368 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 368 L C 1.619 178.480 176.870 -0.015 0.000 1.073 368 L CA 1.810 56.691 54.840 0.070 0.000 0.748 368 L CB -0.678 41.421 42.059 0.066 0.000 0.891 368 L HN 0.165 nan 8.230 nan 0.000 0.431 369 Y N -0.312 119.962 120.300 -0.044 0.000 2.128 369 Y HA -0.339 4.211 4.550 -0.000 0.000 0.284 369 Y C 2.876 178.832 175.900 0.094 0.000 1.154 369 Y CA 2.131 60.164 58.100 -0.113 0.000 1.149 369 Y CB -0.568 37.717 38.460 -0.292 0.000 0.976 369 Y HN 0.349 nan 8.280 nan 0.000 0.505 370 Q N 0.371 120.300 119.800 0.215 0.000 2.197 370 Q HA -0.206 4.134 4.340 -0.000 0.000 0.207 370 Q C 2.247 178.387 176.000 0.234 0.000 0.984 370 Q CA 2.253 58.185 55.803 0.215 0.000 0.869 370 Q CB -0.359 28.477 28.738 0.164 0.000 0.906 370 Q HN 0.463 nan 8.270 nan 0.000 0.426 371 S N -1.173 114.643 115.700 0.194 0.000 2.436 371 S HA -0.016 4.454 4.470 -0.000 0.000 0.228 371 S C 1.901 176.661 174.600 0.267 0.000 1.014 371 S CA 0.683 59.022 58.200 0.231 0.000 0.950 371 S CB -0.380 62.959 63.200 0.231 0.000 0.784 371 S HN 0.473 nan 8.310 nan 0.000 0.504 372 I N 1.976 122.578 120.570 0.054 0.000 2.202 372 I HA -0.133 4.036 4.170 -0.000 0.000 0.242 372 I C 3.025 179.253 176.117 0.184 0.000 1.091 372 I CA 1.363 62.596 61.300 -0.113 0.000 1.368 372 I CB -0.621 37.130 38.000 -0.415 0.000 1.058 372 I HN 0.456 nan 8.210 nan 0.000 0.410 373 S N 0.787 116.672 115.700 0.307 0.000 2.370 373 S HA -0.234 4.236 4.470 -0.000 0.000 0.226 373 S C 1.745 176.581 174.600 0.394 0.000 1.033 373 S CA 1.898 60.268 58.200 0.285 0.000 1.011 373 S CB -0.324 63.058 63.200 0.304 0.000 0.852 373 S HN 0.358 nan 8.310 nan 0.000 0.457 374 D N 0.199 120.808 120.400 0.349 0.000 2.117 374 D HA -0.074 4.566 4.640 -0.000 0.000 0.197 374 D C 1.543 178.034 176.300 0.320 0.000 0.987 374 D CA 1.067 55.255 54.000 0.314 0.000 0.829 374 D CB -0.496 40.459 40.800 0.257 0.000 0.961 374 D HN 0.563 nan 8.370 nan 0.000 0.460 375 F N 0.543 120.637 119.950 0.241 0.000 2.206 375 F HA -0.127 4.400 4.527 -0.000 0.000 0.298 375 F C 2.382 178.312 175.800 0.215 0.000 1.090 375 F CA 1.418 59.568 58.000 0.251 0.000 1.323 375 F CB -0.274 38.993 39.000 0.444 0.000 1.028 375 F HN -0.009 nan 8.300 nan 0.000 0.492 376 H N -0.530 118.572 119.070 0.054 0.000 2.299 376 H HA -0.156 4.400 4.556 -0.000 0.000 0.302 376 H C 1.842 176.982 175.328 -0.314 0.000 1.078 376 H CA 2.717 58.653 56.048 -0.186 0.000 1.323 376 H CB -0.678 28.875 29.762 -0.348 0.000 1.381 376 H HN 0.244 nan 8.280 nan 0.000 0.498 377 F N -0.318 119.610 119.950 -0.037 0.000 2.367 377 F HA 0.070 4.596 4.527 -0.000 0.000 0.298 377 F C 1.085 176.818 175.800 -0.112 0.000 1.094 377 F CA 0.923 58.860 58.000 -0.105 0.000 1.409 377 F CB -0.228 38.779 39.000 0.011 0.000 1.064 377 F HN 0.219 nan 8.300 nan 0.000 0.528 378 N N 0.838 119.582 118.700 0.073 0.000 2.846 378 N HA -0.159 4.581 4.740 -0.000 0.000 0.249 378 N C -0.329 175.220 175.510 0.065 0.000 1.090 378 N CA 0.713 53.775 53.050 0.019 0.000 0.674 378 N CB -1.277 37.174 38.487 -0.061 0.000 0.938 378 N HN 0.188 nan 8.380 nan 0.000 0.559 388 Q N 1.737 121.751 119.800 0.358 0.000 3.405 388 Q HA -0.081 4.259 4.340 -0.000 0.000 0.402 388 Q C -0.472 175.714 176.000 0.310 0.000 1.085 388 Q CA 0.823 56.854 55.803 0.379 0.000 1.182 388 Q CB 0.024 28.862 28.738 0.165 0.000 1.168 388 Q HN 0.567 nan 8.270 nan 0.000 0.513 389 F N 1.526 121.507 119.950 0.051 0.000 2.563 389 F HA 0.527 5.054 4.527 -0.000 0.000 0.316 389 F C 0.180 175.937 175.800 -0.071 0.000 1.076 389 F CA -0.888 57.088 58.000 -0.039 0.000 0.921 389 F CB 0.886 39.817 39.000 -0.115 0.000 1.209 389 F HN 0.260 nan 8.300 nan 0.000 0.462 390 V N 4.106 123.996 119.914 -0.040 0.000 2.407 390 V HA 0.122 4.242 4.120 -0.000 0.000 0.245 390 V C 0.345 176.374 176.094 -0.108 0.000 1.041 390 V CA 1.971 64.219 62.300 -0.087 0.000 1.040 390 V CB -0.095 31.743 31.823 0.025 0.000 0.671 390 V HN 0.876 nan 8.190 nan 0.000 0.455 391 M N -1.761 117.864 119.600 0.041 0.000 2.578 391 M HA 0.390 4.870 4.480 -0.000 0.000 0.276 391 M C 0.241 176.660 176.300 0.198 0.000 1.245 391 M CA -0.456 54.876 55.300 0.053 0.000 0.871 391 M CB 1.678 34.269 32.600 -0.014 0.000 1.722 391 M HN -0.063 nan 8.290 nan 0.000 0.473 392 Q N 1.343 121.227 119.800 0.140 0.000 2.212 392 Q HA 0.237 4.577 4.340 -0.000 0.000 0.199 392 Q C 1.070 177.067 176.000 -0.005 0.000 0.950 392 Q CA 1.771 57.614 55.803 0.068 0.000 0.863 392 Q CB 0.013 28.774 28.738 0.038 0.000 0.944 392 Q HN 1.137 nan 8.270 nan 0.000 0.465 393 G N 0.654 109.421 108.800 -0.055 0.000 2.651 393 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.315 393 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.315 393 G C 0.140 174.940 174.900 -0.167 0.000 1.258 393 G CA 0.595 45.541 45.100 -0.256 0.000 1.002 393 G HN 0.424 nan 8.290 nan 0.000 0.551 394 F N 2.666 122.604 119.950 -0.021 0.000 2.664 394 F HA 0.332 4.858 4.527 -0.000 0.000 0.303 394 F C 1.052 176.693 175.800 -0.264 0.000 1.092 394 F CA -0.614 57.282 58.000 -0.174 0.000 1.305 394 F CB -0.260 38.548 39.000 -0.321 0.000 1.054 394 F HN 0.096 nan 8.300 nan 0.000 0.565 395 D N -0.039 120.371 120.400 0.018 0.000 2.423 395 D HA -0.017 4.623 4.640 -0.000 0.000 0.238 395 D C 1.215 177.510 176.300 -0.009 0.000 1.142 395 D CA 0.304 54.286 54.000 -0.030 0.000 0.884 395 D CB 0.641 41.425 40.800 -0.026 0.000 1.199 395 D HN 0.034 nan 8.370 nan 0.000 0.438 396 F N 0.232 120.212 119.950 0.051 0.000 2.128 396 F HA -0.080 4.447 4.527 -0.000 0.000 0.295 396 F C 1.307 177.152 175.800 0.076 0.000 1.100 396 F CA 0.629 58.679 58.000 0.084 0.000 1.260 396 F CB -0.029 38.983 39.000 0.019 0.000 1.009 396 F HN 0.217 nan 8.300 nan 0.000 0.476 397 E N 0.102 120.425 120.200 0.204 0.000 2.425 397 E HA 0.383 4.733 4.350 -0.000 0.000 0.258 397 E C 0.842 177.392 176.600 -0.083 0.000 1.151 397 E CA 0.630 57.070 56.400 0.065 0.000 0.958 397 E CB -0.236 29.470 29.700 0.010 0.000 0.968 397 E HN 0.355 nan 8.360 nan 0.000 0.451 398 G N -0.066 108.651 108.800 -0.139 0.000 2.525 398 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.248 398 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.248 398 G C -0.631 174.199 174.900 -0.117 0.000 1.238 398 G CA -0.081 44.740 45.100 -0.464 0.000 0.926 398 G HN 0.921 nan 8.290 nan 0.000 0.574 399 F N -3.201 116.755 119.950 0.010 0.000 2.719 399 F HA 0.696 5.223 4.527 -0.000 0.000 0.309 399 F C -2.967 172.858 175.800 0.041 0.000 1.138 399 F CA -2.354 55.650 58.000 0.007 0.000 0.943 399 F CB 0.897 39.856 39.000 -0.068 0.000 1.304 399 F HN 0.469 nan 8.300 nan 0.000 0.445 400 P HA 0.171 nan 4.420 nan 0.000 0.266 400 P C -0.016 177.331 177.300 0.078 0.000 1.215 400 P CA 0.183 63.306 63.100 0.039 0.000 0.763 400 P CB 0.837 32.509 31.700 -0.046 0.000 0.806 401 T N 0.455 115.020 114.554 0.019 0.000 2.888 401 T HA 0.301 4.650 4.350 -0.000 0.000 0.283 401 T C 1.304 176.028 174.700 0.040 0.000 1.013 401 T CA -0.667 61.423 62.100 -0.018 0.000 0.938 401 T CB 0.225 68.999 68.868 -0.156 0.000 1.298 401 T HN 0.125 nan 8.240 nan 0.000 0.580 402 L N -0.122 121.154 121.223 0.089 0.000 2.291 402 L HA 0.026 4.365 4.340 -0.000 0.000 0.214 402 L C 2.656 179.630 176.870 0.173 0.000 1.120 402 L CA 0.846 55.799 54.840 0.188 0.000 0.799 402 L CB -0.495 41.715 42.059 0.250 0.000 0.925 402 L HN 0.690 nan 8.230 nan 0.000 0.446 403 M N 0.007 119.666 119.600 0.098 0.000 2.132 403 M HA -0.190 4.290 4.480 -0.000 0.000 0.263 403 M C 1.708 177.924 176.300 -0.140 0.000 1.065 403 M CA 1.770 56.973 55.300 -0.163 0.000 1.122 403 M CB -0.442 32.083 32.600 -0.125 0.000 1.365 403 M HN 0.123 nan 8.290 nan 0.000 0.411 404 D N 0.104 120.467 120.400 -0.062 0.000 2.097 404 D HA -0.116 4.523 4.640 -0.000 0.000 0.195 404 D C 1.902 178.171 176.300 -0.051 0.000 0.989 404 D CA 1.763 55.727 54.000 -0.060 0.000 0.827 404 D CB -0.250 40.523 40.800 -0.046 0.000 0.966 404 D HN 0.508 nan 8.370 nan 0.000 0.456 405 A N 1.137 123.971 122.820 0.023 0.000 1.940 405 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 405 A C 2.187 179.924 177.584 0.254 0.000 1.176 405 A CA 1.064 53.194 52.037 0.156 0.000 0.631 405 A CB -0.664 18.537 19.000 0.336 0.000 0.814 405 A HN 0.216 nan 8.150 nan 0.000 0.446 406 L N -0.072 121.229 121.223 0.129 0.000 2.005 406 L HA -0.084 4.256 4.340 -0.000 0.000 0.207 406 L C 2.271 179.165 176.870 0.040 0.000 1.072 406 L CA 1.797 56.692 54.840 0.090 0.000 0.744 406 L CB -0.481 41.485 42.059 -0.155 0.000 0.895 406 L HN 0.435 nan 8.230 nan 0.000 0.433 407 I N -0.918 119.596 120.570 -0.093 0.000 2.151 407 I HA -0.358 3.811 4.170 -0.000 0.000 0.243 407 I C 2.536 178.630 176.117 -0.039 0.000 1.080 407 I CA 1.469 62.683 61.300 -0.144 0.000 1.339 407 I CB -0.441 37.405 38.000 -0.256 0.000 1.039 407 I HN 0.315 nan 8.210 nan 0.000 0.409 408 L N 0.081 121.283 121.223 -0.035 0.000 2.081 408 L HA -0.295 4.045 4.340 -0.000 0.000 0.212 408 L C 2.758 179.672 176.870 0.074 0.000 1.080 408 L CA 1.608 56.402 54.840 -0.075 0.000 0.754 408 L CB -0.621 41.214 42.059 -0.373 0.000 0.893 408 L HN 0.415 nan 8.230 nan 0.000 0.433 409 H N -0.149 119.044 119.070 0.205 0.000 2.389 409 H HA -0.097 4.459 4.556 -0.000 0.000 0.299 409 H C 2.376 177.781 175.328 0.128 0.000 1.081 409 H CA 1.287 57.465 56.048 0.218 0.000 1.345 409 H CB 0.124 29.986 29.762 0.167 0.000 1.393 409 H HN 0.338 nan 8.280 nan 0.000 0.520 410 R N -0.004 120.611 120.500 0.190 0.000 2.096 410 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 410 R C 2.340 178.719 176.300 0.132 0.000 1.127 410 R CA 0.919 57.096 56.100 0.129 0.000 0.968 410 R CB -0.253 30.068 30.300 0.036 0.000 0.861 410 R HN 0.111 nan 8.270 nan 0.000 0.440 411 L N 0.979 122.270 121.223 0.114 0.000 2.056 411 L HA -0.140 4.199 4.340 -0.000 0.000 0.207 411 L C 1.933 178.896 176.870 0.155 0.000 1.078 411 L CA 1.654 56.567 54.840 0.121 0.000 0.749 411 L CB -0.288 41.827 42.059 0.094 0.000 0.901 411 L HN 0.080 nan 8.230 nan 0.000 0.433 412 I N -0.193 120.489 120.570 0.185 0.000 2.226 412 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 412 I C 2.527 178.815 176.117 0.284 0.000 1.100 412 I CA 1.344 62.788 61.300 0.240 0.000 1.374 412 I CB -1.341 36.825 38.000 0.277 0.000 1.057 412 I HN 0.399 nan 8.210 nan 0.000 0.413 413 E N 1.343 121.693 120.200 0.250 0.000 2.110 413 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 413 E C 2.284 178.998 176.600 0.190 0.000 0.988 413 E CA 1.743 58.273 56.400 0.217 0.000 0.804 413 E CB -0.082 29.710 29.700 0.153 0.000 0.745 413 E HN 0.293 nan 8.360 nan 0.000 0.458 414 S N -0.720 115.074 115.700 0.157 0.000 2.368 414 S HA -0.125 4.345 4.470 -0.000 0.000 0.225 414 S C 1.988 176.647 174.600 0.099 0.000 1.030 414 S CA 1.127 59.400 58.200 0.121 0.000 0.999 414 S CB -0.283 62.989 63.200 0.119 0.000 0.844 414 S HN 0.187 nan 8.310 nan 0.000 0.459 415 V N 0.347 120.316 119.914 0.092 0.000 2.343 415 V HA -0.205 3.915 4.120 -0.000 0.000 0.247 415 V C 1.863 177.903 176.094 -0.089 0.000 1.051 415 V CA 1.689 63.980 62.300 -0.014 0.000 1.036 415 V CB -0.822 30.923 31.823 -0.129 0.000 0.654 415 V HN 0.497 nan 8.190 nan 0.000 0.451 416 Y N -0.092 120.211 120.300 0.005 0.000 2.220 416 Y HA -0.114 4.436 4.550 -0.000 0.000 0.291 416 Y C 2.666 178.558 175.900 -0.012 0.000 1.129 416 Y CA 1.592 59.684 58.100 -0.013 0.000 1.161 416 Y CB -0.156 38.299 38.460 -0.008 0.000 0.997 416 Y HN 0.017 nan 8.280 nan 0.000 0.522 417 K N -0.086 120.414 120.400 0.167 0.000 2.063 417 K HA -0.213 4.106 4.320 -0.000 0.000 0.208 417 K C 2.472 179.101 176.600 0.047 0.000 1.048 417 K CA 1.511 57.852 56.287 0.090 0.000 0.928 417 K CB -0.418 32.129 32.500 0.078 0.000 0.713 417 K HN 0.233 nan 8.250 nan 0.000 0.442 418 S N 0.994 116.714 115.700 0.033 0.000 2.368 418 S HA -0.193 4.277 4.470 -0.000 0.000 0.225 418 S C 1.747 176.334 174.600 -0.022 0.000 1.030 418 S CA 1.871 60.070 58.200 -0.001 0.000 0.999 418 S CB -0.303 62.888 63.200 -0.015 0.000 0.844 418 S HN 0.434 nan 8.310 nan 0.000 0.459 419 N N 0.417 119.098 118.700 -0.033 0.000 2.084 419 N HA -0.075 4.665 4.740 -0.000 0.000 0.190 419 N C 1.955 177.441 175.510 -0.040 0.000 1.030 419 N CA 1.879 54.894 53.050 -0.059 0.000 0.849 419 N CB -0.249 38.186 38.487 -0.087 0.000 1.012 419 N HN 0.311 nan 8.380 nan 0.000 0.423 420 M N -0.079 119.520 119.600 -0.002 0.000 2.067 420 M HA -0.112 4.368 4.480 -0.000 0.000 0.260 420 M C 2.021 178.313 176.300 -0.013 0.000 1.069 420 M CA 1.451 56.750 55.300 -0.002 0.000 1.117 420 M CB -0.836 31.775 32.600 0.019 0.000 1.334 420 M HN 0.361 nan 8.290 nan 0.000 0.407 421 M N -0.903 118.693 119.600 -0.007 0.000 2.394 421 M HA 0.058 4.538 4.480 -0.000 0.000 0.264 421 M C 1.079 177.369 176.300 -0.018 0.000 1.073 421 M CA 0.934 56.228 55.300 -0.009 0.000 1.111 421 M CB -0.588 32.011 32.600 -0.002 0.000 1.401 421 M HN 0.538 nan 8.290 nan 0.000 0.448 422 G N 2.630 111.414 108.800 -0.026 0.000 2.298 422 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.287 422 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.287 422 G C -0.045 174.839 174.900 -0.026 0.000 1.075 422 G CA 0.414 45.493 45.100 -0.034 0.000 0.960 422 G HN 0.640 nan 8.290 nan 0.000 0.502 423 S N -1.397 114.289 115.700 -0.023 0.000 2.541 423 S HA 0.760 5.230 4.470 -0.000 0.000 0.271 423 S C -0.109 174.478 174.600 -0.021 0.000 1.133 423 S CA 0.142 58.331 58.200 -0.018 0.000 0.876 423 S CB 1.972 65.166 63.200 -0.009 0.000 1.105 423 S HN 0.787 nan 8.310 nan 0.000 0.470 424 T N 3.257 117.797 114.554 -0.022 0.000 2.946 424 T HA 0.312 4.662 4.350 -0.000 0.000 0.311 424 T C -0.253 174.444 174.700 -0.004 0.000 1.063 424 T CA 0.141 62.226 62.100 -0.025 0.000 1.139 424 T CB -0.302 68.553 68.868 -0.021 0.000 0.994 424 T HN 0.540 nan 8.240 nan 0.000 0.547 425 L N 3.386 124.611 121.223 0.003 0.000 2.356 425 L HA 0.413 4.753 4.340 -0.000 0.000 0.277 425 L C 0.393 177.292 176.870 0.049 0.000 0.996 425 L CA -1.082 53.775 54.840 0.027 0.000 0.822 425 L CB 1.593 43.673 42.059 0.035 0.000 1.256 425 L HN 0.550 nan 8.230 nan 0.000 0.413 426 N N 2.074 120.808 118.700 0.056 0.000 2.497 426 N HA 0.114 4.854 4.740 -0.000 0.000 0.268 426 N C -0.176 175.392 175.510 0.098 0.000 1.171 426 N CA 0.210 53.307 53.050 0.077 0.000 0.948 426 N CB 1.880 40.409 38.487 0.069 0.000 1.069 426 N HN 0.407 nan 8.380 nan 0.000 0.460 427 V N 2.339 122.329 119.914 0.127 0.000 3.276 427 V HA 0.007 4.127 4.120 -0.000 0.000 0.319 427 V C 1.373 177.556 176.094 0.149 0.000 1.476 427 V CA 0.089 62.476 62.300 0.144 0.000 1.097 427 V CB -0.028 31.891 31.823 0.160 0.000 0.988 427 V HN 0.710 nan 8.190 nan 0.000 0.473 428 S N 1.431 117.219 115.700 0.147 0.000 2.400 428 S HA -0.164 4.306 4.470 -0.000 0.000 0.232 428 S C 1.573 176.235 174.600 0.102 0.000 1.025 428 S CA 1.720 60.005 58.200 0.141 0.000 0.993 428 S CB -0.206 63.083 63.200 0.148 0.000 0.808 428 S HN 0.669 nan 8.310 nan 0.000 0.478 429 N N 1.093 119.886 118.700 0.154 0.000 2.422 429 N HA 0.190 4.930 4.740 -0.000 0.000 0.181 429 N C 1.235 176.792 175.510 0.078 0.000 1.080 429 N CA 0.013 53.201 53.050 0.230 0.000 0.893 429 N CB -0.357 38.341 38.487 0.352 0.000 0.973 429 N HN 0.181 nan 8.380 nan 0.000 0.456 430 I N 1.414 122.006 120.570 0.037 0.000 2.231 430 I HA -0.311 3.859 4.170 -0.000 0.000 0.251 430 I C 1.895 177.746 176.117 -0.444 0.000 1.076 430 I CA 1.543 62.774 61.300 -0.116 0.000 1.347 430 I CB -1.197 36.779 38.000 -0.040 0.000 1.038 430 I HN 0.166 nan 8.210 nan 0.000 0.429 431 S N -2.033 113.326 115.700 -0.569 0.000 2.593 431 S HA 0.040 4.509 4.470 -0.000 0.000 0.217 431 S C 1.124 175.335 174.600 -0.649 0.000 0.966 431 S CA -0.193 57.551 58.200 -0.760 0.000 0.914 431 S CB -0.259 62.260 63.200 -1.134 0.000 0.776 431 S HN 0.576 nan 8.310 nan 0.000 0.523 432 H N 0.513 119.407 119.070 -0.294 0.000 4.634 432 H HA 0.322 4.878 4.556 -0.000 0.000 0.143 432 H C -0.408 174.750 175.328 -0.284 0.000 1.374 432 H CA -0.581 55.350 56.048 -0.194 0.000 1.270 432 H CB -0.917 28.822 29.762 -0.038 0.000 1.619 432 H HN 0.327 nan 8.280 nan 0.000 0.354 433 Y N 1.220 121.608 120.300 0.145 0.000 2.534 433 Y HA -0.247 4.303 4.550 -0.000 0.000 0.412 433 Y C 0.236 176.147 175.900 0.019 0.000 1.033 433 Y CA -0.041 58.094 58.100 0.058 0.000 1.519 433 Y CB -1.287 37.199 38.460 0.043 0.000 1.054 433 Y HN 0.169 nan 8.280 nan 0.000 0.465 434 S N 5.444 121.230 115.700 0.142 0.000 2.881 434 S HA 0.030 4.500 4.470 -0.000 0.000 0.228 434 S C 1.045 175.728 174.600 0.139 0.000 0.965 434 S CA -0.043 58.212 58.200 0.091 0.000 0.998 434 S CB -0.754 62.491 63.200 0.074 0.000 0.795 434 S HN 0.697 nan 8.310 nan 0.000 0.518 435 L N 0.000 121.374 121.223 0.252 0.000 2.949 435 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 435 L CA 0.000 54.970 54.840 0.216 0.000 0.813 435 L CB 0.000 42.268 42.059 0.348 0.000 0.961 435 L HN 0.000 nan 8.230 nan 0.000 0.502