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 1shz_1_A DATA FIRST_RESID 46 DATA SEQUENCE AREVKLLLLG AGESGKSTFL KQMRIIHGQD FDQRAREEFR PTIYSNVIKG DATA SEQUENCE MRVLVDAREK LHIPWGDNKN QLHGDKLMAF DTRAPMAAQG MVETRVFLQY DATA SEQUENCE LPAIRALWED SGIQNAYDRR REFQLGESVK YFLDNLDKLG VPDYIPSQQD DATA SEQUENCE ILLARRPTKG IHETHFTFKD LHFKMFDVGG QRSERKKWFE CFEGVTAIIF DATA SEQUENCE CVALSDYDQV LMEDRQTNRM HESMKLFDSI CNNKWFTDTS IILFLNKKDL DATA SEQUENCE FEEKIKKSPL TICYPEYAGS NTYEEAAAYI QCQFEDLNKR KDTKEIYTHF DATA SEQUENCE TCATDTKNVQ FVFDAVTDVI IKNNLK 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 46 A HA 0.000 nan 4.320 nan 0.000 0.244 46 A C 0.000 177.517 177.584 -0.111 0.000 1.274 46 A CA 0.000 51.992 52.037 -0.076 0.000 0.836 46 A CB 0.000 18.961 19.000 -0.066 0.000 0.831 47 R N 1.569 122.003 120.500 -0.109 0.000 3.171 47 R HA 0.491 4.825 4.340 -0.010 0.000 0.241 47 R C -1.296 174.941 176.300 -0.106 0.000 1.421 47 R CA 0.105 56.102 56.100 -0.172 0.000 1.444 47 R CB 0.259 30.433 30.300 -0.210 0.000 1.247 47 R HN 0.358 nan 8.270 nan 0.000 0.636 48 E N 1.483 121.599 120.200 -0.140 0.000 2.428 48 E HA 0.154 4.498 4.350 -0.010 0.000 0.307 48 E C -1.329 175.168 176.600 -0.172 0.000 0.902 48 E CA -0.406 55.931 56.400 -0.104 0.000 0.799 48 E CB 2.312 31.981 29.700 -0.051 0.000 1.351 48 E HN 0.023 nan 8.360 nan 0.000 0.392 49 V N 2.880 122.644 119.914 -0.250 0.000 2.444 49 V HA 0.385 4.499 4.120 -0.010 0.000 0.294 49 V C -0.020 176.012 176.094 -0.103 0.000 1.022 49 V CA -0.783 61.361 62.300 -0.260 0.000 0.850 49 V CB 2.177 33.655 31.823 -0.576 0.000 0.992 49 V HN 0.385 nan 8.190 nan 0.000 0.426 50 K N 5.017 125.403 120.400 -0.024 0.000 2.265 50 K HA 0.701 5.015 4.320 -0.010 0.000 0.267 50 K C -1.394 175.250 176.600 0.073 0.000 0.994 50 K CA -0.517 55.809 56.287 0.064 0.000 0.860 50 K CB 1.510 34.018 32.500 0.014 0.000 1.099 50 K HN 0.659 nan 8.250 nan 0.000 0.448 51 L N 5.670 126.995 121.223 0.170 0.000 2.362 51 L HA 0.521 4.855 4.340 -0.010 0.000 0.271 51 L C -1.593 175.331 176.870 0.090 0.000 1.002 51 L CA -0.853 54.061 54.840 0.123 0.000 0.818 51 L CB 1.314 43.514 42.059 0.233 0.000 1.298 51 L HN 0.627 nan 8.230 nan 0.000 0.420 52 L N 5.697 126.880 121.223 -0.068 0.000 2.325 52 L HA 0.459 4.793 4.340 -0.010 0.000 0.281 52 L C -0.782 175.964 176.870 -0.206 0.000 1.004 52 L CA -0.568 54.187 54.840 -0.142 0.000 0.823 52 L CB 1.850 43.724 42.059 -0.309 0.000 1.236 52 L HN 0.559 nan 8.230 nan 0.000 0.415 53 L N 5.232 126.352 121.223 -0.171 0.000 2.281 53 L HA 0.497 4.831 4.340 -0.010 0.000 0.285 53 L C -0.218 176.440 176.870 -0.353 0.000 1.074 53 L CA -0.055 54.643 54.840 -0.238 0.000 0.817 53 L CB 0.953 42.928 42.059 -0.141 0.000 1.168 53 L HN 0.524 nan 8.230 nan 0.000 0.434 54 L N 2.463 123.436 121.223 -0.417 0.000 2.170 54 L HA 0.948 5.282 4.340 -0.010 0.000 0.247 54 L C 0.179 176.722 176.870 -0.544 0.000 1.078 54 L CA -0.891 53.623 54.840 -0.544 0.000 0.936 54 L CB 2.036 43.767 42.059 -0.546 0.000 1.528 54 L HN 0.683 nan 8.230 nan 0.000 0.455 55 G N -0.418 108.105 108.800 -0.462 0.000 2.357 55 G HA2 0.349 4.303 3.960 -0.010 0.000 0.643 55 G HA3 0.349 4.303 3.960 -0.010 0.000 0.643 55 G C -1.141 173.758 174.900 -0.002 0.000 1.358 55 G CA -0.346 44.336 45.100 -0.697 0.000 0.986 55 G HN 0.859 nan 8.290 nan 0.000 0.620 56 A N -0.437 122.389 122.820 0.009 0.000 2.310 56 A HA 0.809 5.123 4.320 -0.010 0.000 0.260 56 A C 1.426 179.063 177.584 0.088 0.000 1.112 56 A CA 0.924 53.035 52.037 0.124 0.000 0.804 56 A CB -0.111 18.974 19.000 0.141 0.000 1.081 56 A HN 2.443 nan 8.150 nan 0.000 0.499 57 G N -1.323 107.532 108.800 0.091 0.000 2.491 57 G HA2 0.421 4.375 3.960 -0.010 0.000 0.242 57 G HA3 0.421 4.375 3.960 -0.010 0.000 0.242 57 G C 0.164 175.098 174.900 0.057 0.000 1.266 57 G CA 0.441 45.585 45.100 0.074 0.000 0.844 57 G HN 0.908 nan 8.290 nan 0.000 0.571 58 E N -0.338 119.893 120.200 0.052 0.000 2.971 58 E HA -0.276 4.068 4.350 -0.010 0.000 0.278 58 E C 1.651 178.278 176.600 0.045 0.000 1.009 58 E CA 0.861 57.288 56.400 0.045 0.000 0.862 58 E CB -1.528 28.196 29.700 0.040 0.000 1.436 58 E HN 0.685 nan 8.360 nan 0.000 0.434 59 S N -1.416 114.308 115.700 0.041 0.000 2.527 59 S HA 0.269 4.732 4.470 -0.010 0.000 0.222 59 S C 1.540 176.195 174.600 0.093 0.000 0.985 59 S CA 0.669 58.893 58.200 0.040 0.000 0.921 59 S CB 1.064 64.248 63.200 -0.028 0.000 0.772 59 S HN 0.761 nan 8.310 nan 0.000 0.529 60 G N 1.411 110.273 108.800 0.103 0.000 2.192 60 G HA2 -0.213 3.741 3.960 -0.010 0.000 0.193 60 G HA3 -0.213 3.741 3.960 -0.010 0.000 0.193 60 G C 0.734 175.811 174.900 0.295 0.000 0.999 60 G CA 0.111 45.301 45.100 0.151 0.000 0.659 60 G HN 0.421 nan 8.290 nan 0.000 0.503 61 K N 0.664 121.193 120.400 0.215 0.000 2.015 61 K HA -0.129 4.185 4.320 -0.010 0.000 0.216 61 K C 2.515 179.233 176.600 0.197 0.000 1.052 61 K CA 1.887 58.288 56.287 0.191 0.000 0.937 61 K CB -0.390 32.127 32.500 0.028 0.000 0.719 61 K HN 0.260 nan 8.250 nan 0.000 0.446 62 S N 0.225 115.982 115.700 0.096 0.000 2.423 62 S HA -0.087 4.377 4.470 -0.010 0.000 0.231 62 S C 1.881 176.505 174.600 0.041 0.000 1.014 62 S CA 1.334 59.570 58.200 0.059 0.000 0.965 62 S CB -0.231 62.983 63.200 0.023 0.000 0.785 62 S HN 0.344 nan 8.310 nan 0.000 0.495 63 T N 1.414 115.968 114.554 -0.000 0.000 2.833 63 T HA -0.040 4.304 4.350 -0.010 0.000 0.269 63 T C 1.284 175.857 174.700 -0.211 0.000 1.054 63 T CA 1.086 63.104 62.100 -0.137 0.000 1.135 63 T CB -0.380 68.350 68.868 -0.230 0.000 0.869 63 T HN 0.371 nan 8.240 nan 0.000 0.466 64 F N 1.145 121.060 119.950 -0.058 0.000 2.102 64 F HA -0.004 4.517 4.527 -0.010 0.000 0.298 64 F C 2.264 177.983 175.800 -0.135 0.000 1.105 64 F CA 0.905 58.854 58.000 -0.085 0.000 1.239 64 F CB -0.577 38.398 39.000 -0.041 0.000 0.991 64 F HN 0.061 nan 8.300 nan 0.000 0.474 65 L N 0.083 121.355 121.223 0.082 0.000 2.013 65 L HA -0.309 4.025 4.340 -0.010 0.000 0.212 65 L C 2.392 179.222 176.870 -0.067 0.000 1.073 65 L CA 1.817 56.655 54.840 -0.004 0.000 0.753 65 L CB -0.864 41.221 42.059 0.043 0.000 0.890 65 L HN 0.199 nan 8.230 nan 0.000 0.432 66 K N -0.614 119.780 120.400 -0.009 0.000 2.074 66 K HA -0.228 4.086 4.320 -0.010 0.000 0.209 66 K C 2.137 178.690 176.600 -0.079 0.000 1.048 66 K CA 1.221 57.540 56.287 0.053 0.000 0.926 66 K CB -0.183 32.359 32.500 0.071 0.000 0.713 66 K HN 0.327 nan 8.250 nan 0.000 0.444 67 Q N 0.192 119.885 119.800 -0.178 0.000 2.096 67 Q HA -0.112 4.222 4.340 -0.010 0.000 0.204 67 Q C 2.189 177.945 176.000 -0.407 0.000 0.982 67 Q CA 1.318 56.958 55.803 -0.271 0.000 0.850 67 Q CB -0.190 28.368 28.738 -0.300 0.000 0.901 67 Q HN 0.355 nan 8.270 nan 0.000 0.422 68 M N 0.012 119.336 119.600 -0.459 0.000 2.065 68 M HA -0.170 4.303 4.480 -0.010 0.000 0.259 68 M C 2.167 178.075 176.300 -0.653 0.000 1.069 68 M CA 1.513 56.377 55.300 -0.727 0.000 1.110 68 M CB -1.088 31.079 32.600 -0.722 0.000 1.328 68 M HN 0.204 nan 8.290 nan 0.000 0.405 69 R N 0.399 120.630 120.500 -0.448 0.000 2.127 69 R HA -0.121 4.213 4.340 -0.010 0.000 0.238 69 R C 1.983 178.036 176.300 -0.412 0.000 1.134 69 R CA 1.318 57.173 56.100 -0.408 0.000 0.975 69 R CB -0.227 29.834 30.300 -0.398 0.000 0.865 69 R HN 0.359 nan 8.270 nan 0.000 0.447 70 I N 0.852 121.205 120.570 -0.361 0.000 2.406 70 I HA -0.184 3.980 4.170 -0.010 0.000 0.249 70 I C 2.182 178.123 176.117 -0.294 0.000 1.122 70 I CA 0.912 62.046 61.300 -0.275 0.000 1.431 70 I CB -0.000 37.906 38.000 -0.156 0.000 1.087 70 I HN 0.283 nan 8.210 nan 0.000 0.424 71 I N -3.139 117.168 120.570 -0.438 0.000 3.427 71 I HA 0.032 4.196 4.170 -0.010 0.000 0.288 71 I C 1.780 177.610 176.117 -0.477 0.000 1.249 71 I CA 1.094 62.096 61.300 -0.496 0.000 1.421 71 I CB -0.302 37.282 38.000 -0.694 0.000 1.086 71 I HN 0.180 nan 8.210 nan 0.000 0.448 72 H N 0.757 119.616 119.070 -0.351 0.000 2.179 72 H HA 0.389 4.939 4.556 -0.010 0.000 0.246 72 H C 1.775 176.994 175.328 -0.182 0.000 0.904 72 H CA 0.062 55.940 56.048 -0.285 0.000 1.113 72 H CB 0.141 29.623 29.762 -0.467 0.000 1.396 72 H HN 0.316 nan 8.280 nan 0.000 0.484 73 G N 0.260 108.982 108.800 -0.131 0.000 2.546 73 G HA2 -0.011 3.943 3.960 -0.010 0.000 0.239 73 G HA3 -0.011 3.943 3.960 -0.010 0.000 0.239 73 G C -0.277 174.543 174.900 -0.133 0.000 1.476 73 G CA -0.491 44.557 45.100 -0.087 0.000 1.064 73 G HN 0.216 nan 8.290 nan 0.000 0.561 74 Q N 0.899 120.606 119.800 -0.155 0.000 2.300 74 Q HA 0.008 4.342 4.340 -0.010 0.000 0.262 74 Q C -0.577 175.239 176.000 -0.307 0.000 1.109 74 Q CA -0.246 55.451 55.803 -0.178 0.000 0.905 74 Q CB 0.115 28.763 28.738 -0.150 0.000 1.280 74 Q HN 0.489 nan 8.270 nan 0.000 0.426 75 D N 4.092 124.347 120.400 -0.241 0.000 2.414 75 D HA -0.049 4.585 4.640 -0.010 0.000 0.242 75 D C -0.579 175.577 176.300 -0.239 0.000 1.129 75 D CA -0.151 53.686 54.000 -0.272 0.000 0.885 75 D CB 0.377 41.095 40.800 -0.136 0.000 1.198 75 D HN 0.372 nan 8.370 nan 0.000 0.437 76 F N 3.814 123.713 119.950 -0.086 0.000 2.477 76 F HA -0.097 4.424 4.527 -0.010 0.000 0.392 76 F C 1.347 177.112 175.800 -0.058 0.000 1.028 76 F CA 0.180 58.138 58.000 -0.071 0.000 1.069 76 F CB -0.261 38.668 39.000 -0.118 0.000 0.970 76 F HN 0.185 nan 8.300 nan 0.000 0.540 77 D N 4.174 124.646 120.400 0.120 0.000 2.361 77 D HA -0.043 4.591 4.640 -0.010 0.000 0.239 77 D C 1.009 177.349 176.300 0.066 0.000 1.200 77 D CA -0.377 53.661 54.000 0.063 0.000 0.915 77 D CB 0.682 41.504 40.800 0.037 0.000 1.170 77 D HN 0.506 nan 8.370 nan 0.000 0.444 78 Q N 1.729 121.544 119.800 0.024 0.000 2.077 78 Q HA -0.259 4.075 4.340 -0.010 0.000 0.206 78 Q C 1.889 177.888 176.000 -0.000 0.000 0.989 78 Q CA 1.520 57.322 55.803 -0.001 0.000 0.853 78 Q CB -0.787 27.944 28.738 -0.013 0.000 0.907 78 Q HN 0.650 nan 8.270 nan 0.000 0.418 79 R N 0.776 121.284 120.500 0.013 0.000 2.148 79 R HA 0.126 4.460 4.340 -0.010 0.000 0.227 79 R C 2.158 178.483 176.300 0.042 0.000 1.103 79 R CA 1.145 57.252 56.100 0.012 0.000 0.983 79 R CB -0.599 29.707 30.300 0.011 0.000 0.874 79 R HN 0.259 nan 8.270 nan 0.000 0.451 80 A N 2.115 124.993 122.820 0.097 0.000 1.897 80 A HA -0.051 4.263 4.320 -0.010 0.000 0.215 80 A C 2.209 179.922 177.584 0.215 0.000 1.181 80 A CA 0.749 52.905 52.037 0.199 0.000 0.620 80 A CB -0.287 18.921 19.000 0.347 0.000 0.821 80 A HN 0.253 nan 8.150 nan 0.000 0.443 81 R N -0.174 120.382 120.500 0.093 0.000 2.115 81 R HA -0.097 4.236 4.340 -0.010 0.000 0.230 81 R C 1.939 178.236 176.300 -0.006 0.000 1.111 81 R CA 1.339 57.426 56.100 -0.021 0.000 0.976 81 R CB -0.300 29.915 30.300 -0.141 0.000 0.870 81 R HN 0.666 nan 8.270 nan 0.000 0.445 82 E N 1.058 121.228 120.200 -0.050 0.000 2.110 82 E HA -0.202 4.142 4.350 -0.010 0.000 0.193 82 E C 1.709 178.247 176.600 -0.104 0.000 0.988 82 E CA 1.152 57.480 56.400 -0.119 0.000 0.804 82 E CB -0.019 29.622 29.700 -0.097 0.000 0.745 82 E HN 0.459 nan 8.360 nan 0.000 0.458 83 E N 0.010 120.176 120.200 -0.056 0.000 2.219 83 E HA -0.197 4.147 4.350 -0.010 0.000 0.198 83 E C 1.454 177.884 176.600 -0.285 0.000 0.998 83 E CA 0.862 57.166 56.400 -0.161 0.000 0.818 83 E CB -0.197 29.393 29.700 -0.183 0.000 0.741 83 E HN 0.281 nan 8.360 nan 0.000 0.477 84 F N 0.546 120.363 119.950 -0.222 0.000 2.780 84 F HA 0.087 4.607 4.527 -0.010 0.000 0.299 84 F C 2.287 177.899 175.800 -0.314 0.000 1.146 84 F CA 0.189 58.041 58.000 -0.246 0.000 1.428 84 F CB -0.030 38.811 39.000 -0.265 0.000 1.115 84 F HN -0.099 nan 8.300 nan 0.000 0.583 85 R N 1.938 122.293 120.500 -0.241 0.000 2.075 85 R HA -0.119 4.215 4.340 -0.010 0.000 0.230 85 R C -0.641 175.291 176.300 -0.613 0.000 1.140 85 R CA 1.723 57.531 56.100 -0.486 0.000 0.928 85 R CB -1.722 28.278 30.300 -0.500 0.000 0.834 85 R HN 0.082 nan 8.270 nan 0.000 0.429 86 P HA -0.163 nan 4.420 nan 0.000 0.220 86 P C 1.138 178.319 177.300 -0.198 0.000 1.144 86 P CA 1.757 64.707 63.100 -0.249 0.000 0.800 86 P CB -0.167 31.454 31.700 -0.133 0.000 0.772 87 T N -1.979 112.440 114.554 -0.226 0.000 2.976 87 T HA 0.046 4.390 4.350 -0.010 0.000 0.257 87 T C 1.973 176.553 174.700 -0.201 0.000 1.051 87 T CA 0.239 62.240 62.100 -0.164 0.000 1.141 87 T CB -0.729 68.048 68.868 -0.152 0.000 0.881 87 T HN -0.079 nan 8.240 nan 0.000 0.461 88 I N -0.130 120.251 120.570 -0.316 0.000 2.226 88 I HA -0.094 4.070 4.170 -0.010 0.000 0.245 88 I C 2.112 177.951 176.117 -0.463 0.000 1.100 88 I CA 1.476 62.466 61.300 -0.516 0.000 1.374 88 I CB -0.329 37.295 38.000 -0.628 0.000 1.057 88 I HN 0.345 nan 8.210 nan 0.000 0.413 89 Y N -0.933 119.057 120.300 -0.516 0.000 2.352 89 Y HA -0.236 4.309 4.550 -0.009 0.000 0.292 89 Y C 2.850 178.578 175.900 -0.287 0.000 1.136 89 Y CA 0.625 58.336 58.100 -0.649 0.000 1.227 89 Y CB -0.108 37.893 38.460 -0.765 0.000 0.991 89 Y HN 0.160 nan 8.280 nan 0.000 0.545 90 S N 0.024 115.686 115.700 -0.063 0.000 2.496 90 S HA -0.094 4.370 4.470 -0.010 0.000 0.224 90 S C 1.518 176.088 174.600 -0.051 0.000 0.996 90 S CA 0.702 58.879 58.200 -0.038 0.000 0.927 90 S CB -0.161 63.036 63.200 -0.006 0.000 0.774 90 S HN 0.402 nan 8.310 nan 0.000 0.524 91 N N 1.126 119.775 118.700 -0.085 0.000 2.290 91 N HA 0.043 4.777 4.740 -0.010 0.000 0.179 91 N C 1.703 177.197 175.510 -0.027 0.000 1.016 91 N CA 1.130 54.159 53.050 -0.035 0.000 0.871 91 N CB -0.599 37.877 38.487 -0.017 0.000 0.987 91 N HN 0.236 nan 8.380 nan 0.000 0.431 92 V N 1.901 121.772 119.914 -0.071 0.000 2.237 92 V HA -0.142 3.972 4.120 -0.010 0.000 0.245 92 V C 2.288 178.345 176.094 -0.061 0.000 1.046 92 V CA 1.242 63.517 62.300 -0.042 0.000 1.007 92 V CB -0.472 31.360 31.823 0.014 0.000 0.638 92 V HN 0.254 nan 8.190 nan 0.000 0.445 93 I N -0.467 120.048 120.570 -0.091 0.000 2.286 93 I HA -0.251 3.913 4.170 -0.010 0.000 0.248 93 I C 2.547 178.535 176.117 -0.215 0.000 1.115 93 I CA 1.749 62.897 61.300 -0.253 0.000 1.392 93 I CB -0.147 37.520 38.000 -0.556 0.000 1.065 93 I HN 0.283 nan 8.210 nan 0.000 0.418 94 K N 0.359 120.684 120.400 -0.125 0.000 2.167 94 K HA -0.014 4.300 4.320 -0.010 0.000 0.203 94 K C 2.020 178.629 176.600 0.015 0.000 1.052 94 K CA 1.052 57.324 56.287 -0.025 0.000 0.956 94 K CB -0.311 32.208 32.500 0.032 0.000 0.735 94 K HN 0.499 nan 8.250 nan 0.000 0.451 95 G N 1.566 110.375 108.800 0.013 0.000 2.418 95 G HA2 -0.273 3.681 3.960 -0.010 0.000 0.217 95 G HA3 -0.273 3.681 3.960 -0.010 0.000 0.217 95 G C 1.468 176.403 174.900 0.057 0.000 1.158 95 G CA 0.705 45.839 45.100 0.056 0.000 0.771 95 G HN 0.132 nan 8.290 nan 0.000 0.545 96 M N 0.707 120.309 119.600 0.003 0.000 2.132 96 M HA 0.114 4.588 4.480 -0.010 0.000 0.263 96 M C 2.504 178.827 176.300 0.039 0.000 1.065 96 M CA 0.950 56.261 55.300 0.019 0.000 1.122 96 M CB -0.464 32.124 32.600 -0.019 0.000 1.365 96 M HN 0.060 nan 8.290 nan 0.000 0.411 97 R N -0.657 119.856 120.500 0.022 0.000 2.113 97 R HA -0.168 4.166 4.340 -0.010 0.000 0.244 97 R C 2.063 178.383 176.300 0.034 0.000 1.142 97 R CA 1.986 58.112 56.100 0.044 0.000 0.953 97 R CB -1.403 28.932 30.300 0.058 0.000 0.860 97 R HN 0.366 nan 8.270 nan 0.000 0.438 98 V N 1.194 121.134 119.914 0.043 0.000 2.427 98 V HA -0.213 3.901 4.120 -0.010 0.000 0.248 98 V C 2.364 178.416 176.094 -0.071 0.000 1.051 98 V CA 1.288 63.600 62.300 0.019 0.000 1.048 98 V CB -0.445 31.451 31.823 0.121 0.000 0.666 98 V HN 0.128 nan 8.190 nan 0.000 0.456 99 L N 0.641 121.878 121.223 0.023 0.000 2.017 99 L HA -0.136 4.198 4.340 -0.010 0.000 0.208 99 L C 2.655 179.465 176.870 -0.099 0.000 1.073 99 L CA 2.362 57.203 54.840 0.002 0.000 0.745 99 L CB -0.912 41.241 42.059 0.156 0.000 0.894 99 L HN 0.401 nan 8.230 nan 0.000 0.432 100 V N -3.057 116.836 119.914 -0.035 0.000 2.490 100 V HA -0.241 3.872 4.120 -0.010 0.000 0.250 100 V C 2.084 178.130 176.094 -0.081 0.000 1.061 100 V CA 2.137 64.413 62.300 -0.039 0.000 1.064 100 V CB -0.873 31.002 31.823 0.086 0.000 0.670 100 V HN 0.425 nan 8.190 nan 0.000 0.461 101 D N 0.684 121.027 120.400 -0.094 0.000 2.183 101 D HA 0.046 4.680 4.640 -0.010 0.000 0.203 101 D C 2.124 178.286 176.300 -0.230 0.000 0.969 101 D CA 1.338 55.269 54.000 -0.115 0.000 0.842 101 D CB -0.128 40.619 40.800 -0.088 0.000 0.957 101 D HN 0.553 nan 8.370 nan 0.000 0.484 102 A N 0.318 122.917 122.820 -0.369 0.000 1.898 102 A HA -0.148 4.166 4.320 -0.010 0.000 0.216 102 A C 2.225 179.581 177.584 -0.381 0.000 1.181 102 A CA 1.087 52.777 52.037 -0.577 0.000 0.620 102 A CB -0.496 17.836 19.000 -1.114 0.000 0.819 102 A HN 0.131 nan 8.150 nan 0.000 0.442 103 R N -0.430 119.881 120.500 -0.315 0.000 2.070 103 R HA -0.161 4.173 4.340 -0.010 0.000 0.233 103 R C 2.239 178.373 176.300 -0.277 0.000 1.137 103 R CA 1.791 57.703 56.100 -0.313 0.000 0.945 103 R CB -0.333 29.694 30.300 -0.456 0.000 0.845 103 R HN 0.681 nan 8.270 nan 0.000 0.430 104 E N 0.290 120.358 120.200 -0.220 0.000 2.072 104 E HA -0.201 4.143 4.350 -0.010 0.000 0.191 104 E C 1.819 178.261 176.600 -0.265 0.000 0.985 104 E CA 1.256 57.570 56.400 -0.143 0.000 0.801 104 E CB 0.174 29.853 29.700 -0.035 0.000 0.750 104 E HN 0.059 nan 8.360 nan 0.000 0.452 105 K N 0.549 120.776 120.400 -0.288 0.000 2.001 105 K HA -0.014 4.300 4.320 -0.010 0.000 0.208 105 K C 2.036 178.306 176.600 -0.551 0.000 1.048 105 K CA 0.802 56.867 56.287 -0.369 0.000 0.932 105 K CB -0.294 32.060 32.500 -0.243 0.000 0.715 105 K HN 0.118 nan 8.250 nan 0.000 0.437 106 L N 0.539 121.550 121.223 -0.354 0.000 2.622 106 L HA -0.067 4.267 4.340 -0.010 0.000 0.233 106 L C -0.360 176.423 176.870 -0.145 0.000 1.156 106 L CA 0.318 55.026 54.840 -0.220 0.000 0.866 106 L CB -0.645 41.348 42.059 -0.109 0.000 0.980 106 L HN 0.519 nan 8.230 nan 0.000 0.448 107 H N -0.483 118.552 119.070 -0.058 0.000 2.819 107 H HA -0.105 4.445 4.556 -0.011 0.000 0.323 107 H C -0.144 175.149 175.328 -0.059 0.000 1.243 107 H CA 0.271 56.293 56.048 -0.043 0.000 1.163 107 H CB -1.607 28.145 29.762 -0.017 0.000 1.493 107 H HN 0.091 nan 8.280 nan 0.000 0.434 108 I N 1.852 122.392 120.570 -0.049 0.000 2.307 108 I HA 0.203 4.366 4.170 -0.010 0.000 0.289 108 I C -1.656 174.381 176.117 -0.134 0.000 1.021 108 I CA -2.313 58.937 61.300 -0.084 0.000 1.224 108 I CB 0.901 38.820 38.000 -0.136 0.000 1.376 108 I HN -0.115 nan 8.210 nan 0.000 0.470 109 P HA -0.047 nan 4.420 nan 0.000 0.265 109 P C -0.506 176.792 177.300 -0.005 0.000 1.193 109 P CA 0.070 63.183 63.100 0.022 0.000 0.765 109 P CB 0.333 32.069 31.700 0.061 0.000 0.823 110 W N 1.744 123.059 121.300 0.025 0.000 2.089 110 W HA 0.284 4.940 4.660 -0.006 0.000 0.355 110 W C 1.793 178.321 176.519 0.015 0.000 1.305 110 W CA 0.713 58.071 57.345 0.023 0.000 1.281 110 W CB -0.125 29.349 29.460 0.025 0.000 1.183 110 W HN 0.450 nan 8.180 nan 0.000 0.604 111 G N -0.058 108.910 108.800 0.281 0.000 3.126 111 G HA2 0.049 4.003 3.960 -0.010 0.000 0.224 111 G HA3 0.049 4.003 3.960 -0.010 0.000 0.224 111 G C -0.760 174.232 174.900 0.153 0.000 1.142 111 G CA 0.105 45.297 45.100 0.153 0.000 0.759 111 G HN 0.367 nan 8.290 nan 0.000 0.550 112 D N -0.548 119.984 120.400 0.221 0.000 2.484 112 D HA 0.064 4.698 4.640 -0.010 0.000 0.206 112 D C 0.139 176.474 176.300 0.059 0.000 1.322 112 D CA -0.552 53.520 54.000 0.120 0.000 0.913 112 D CB 0.527 41.388 40.800 0.101 0.000 1.559 112 D HN -0.164 nan 8.370 nan 0.000 0.565 113 N N 2.219 120.899 118.700 -0.034 0.000 2.520 113 N HA -0.123 4.611 4.740 -0.010 0.000 0.185 113 N C 1.493 176.814 175.510 -0.315 0.000 1.068 113 N CA 0.395 53.307 53.050 -0.231 0.000 0.911 113 N CB 0.258 38.661 38.487 -0.140 0.000 0.961 113 N HN 0.516 nan 8.380 nan 0.000 0.446 114 K N 1.095 121.386 120.400 -0.182 0.000 2.211 114 K HA 0.001 4.315 4.320 -0.010 0.000 0.203 114 K C 0.787 177.250 176.600 -0.229 0.000 1.050 114 K CA 0.782 56.963 56.287 -0.177 0.000 0.945 114 K CB 0.139 32.590 32.500 -0.083 0.000 0.732 114 K HN 0.045 nan 8.250 nan 0.000 0.451 115 N N 1.098 119.687 118.700 -0.186 0.000 2.521 115 N HA -0.095 4.638 4.740 -0.010 0.000 0.188 115 N C 1.316 176.541 175.510 -0.475 0.000 1.146 115 N CA 0.409 53.420 53.050 -0.065 0.000 0.893 115 N CB 0.211 38.823 38.487 0.209 0.000 0.975 115 N HN 0.282 nan 8.380 nan 0.000 0.451 116 Q N 0.350 119.640 119.800 -0.850 0.000 2.224 116 Q HA -0.011 4.323 4.340 -0.010 0.000 0.203 116 Q C 1.665 177.450 176.000 -0.359 0.000 0.970 116 Q CA 0.544 55.821 55.803 -0.876 0.000 0.865 116 Q CB -0.021 28.245 28.738 -0.786 0.000 0.922 116 Q HN 0.283 nan 8.270 nan 0.000 0.445 117 L N -0.021 121.007 121.223 -0.324 0.000 2.395 117 L HA -0.070 4.264 4.340 -0.010 0.000 0.218 117 L C 1.915 178.672 176.870 -0.188 0.000 1.130 117 L CA 1.288 55.980 54.840 -0.247 0.000 0.826 117 L CB -0.240 41.639 42.059 -0.299 0.000 0.941 117 L HN 0.186 nan 8.230 nan 0.000 0.451 118 H N -1.323 117.693 119.070 -0.089 0.000 2.436 118 H HA 0.142 4.693 4.556 -0.009 0.000 0.294 118 H C 2.028 177.388 175.328 0.052 0.000 1.048 118 H CA 0.979 57.016 56.048 -0.018 0.000 1.353 118 H CB -0.284 29.484 29.762 0.011 0.000 1.414 118 H HN 0.395 nan 8.280 nan 0.000 0.536 119 G N 0.930 109.853 108.800 0.204 0.000 2.422 119 G HA2 -0.210 3.744 3.960 -0.010 0.000 0.218 119 G HA3 -0.210 3.744 3.960 -0.010 0.000 0.218 119 G C 1.336 176.342 174.900 0.177 0.000 1.146 119 G CA 0.734 45.992 45.100 0.265 0.000 0.769 119 G HN 0.335 nan 8.290 nan 0.000 0.547 120 D N 0.796 121.257 120.400 0.101 0.000 2.097 120 D HA -0.105 4.528 4.640 -0.010 0.000 0.195 120 D C 2.327 178.689 176.300 0.103 0.000 0.989 120 D CA 1.371 55.419 54.000 0.080 0.000 0.827 120 D CB -0.190 40.624 40.800 0.023 0.000 0.966 120 D HN 0.303 nan 8.370 nan 0.000 0.456 121 K N 1.151 121.601 120.400 0.082 0.000 2.089 121 K HA -0.139 4.175 4.320 -0.010 0.000 0.210 121 K C 2.141 178.890 176.600 0.250 0.000 1.048 121 K CA 0.995 57.327 56.287 0.075 0.000 0.926 121 K CB -0.543 31.945 32.500 -0.020 0.000 0.714 121 K HN 0.132 nan 8.250 nan 0.000 0.448 122 L N -0.370 121.016 121.223 0.272 0.000 2.131 122 L HA -0.058 4.276 4.340 -0.010 0.000 0.206 122 L C 2.236 179.268 176.870 0.271 0.000 1.087 122 L CA 0.642 55.677 54.840 0.325 0.000 0.767 122 L CB -0.252 41.929 42.059 0.204 0.000 0.917 122 L HN 0.270 nan 8.230 nan 0.000 0.441 123 M N -0.778 118.945 119.600 0.205 0.000 2.374 123 M HA -0.095 4.379 4.480 -0.010 0.000 0.264 123 M C 2.424 178.832 176.300 0.180 0.000 1.067 123 M CA 1.332 56.733 55.300 0.168 0.000 1.103 123 M CB -1.294 31.382 32.600 0.126 0.000 1.402 123 M HN 0.239 nan 8.290 nan 0.000 0.444 124 A N -0.060 122.884 122.820 0.207 0.000 1.969 124 A HA -0.107 4.207 4.320 -0.010 0.000 0.218 124 A C 0.989 178.707 177.584 0.222 0.000 1.169 124 A CA 0.053 52.199 52.037 0.181 0.000 0.635 124 A CB -0.784 18.314 19.000 0.163 0.000 0.810 124 A HN 0.370 nan 8.150 nan 0.000 0.445 125 F N 1.972 122.020 119.950 0.163 0.000 2.604 125 F HA 0.043 4.563 4.527 -0.011 0.000 0.393 125 F C 0.308 176.130 175.800 0.037 0.000 1.043 125 F CA -0.278 57.774 58.000 0.086 0.000 1.227 125 F CB 0.270 39.218 39.000 -0.087 0.000 1.016 125 F HN 0.203 nan 8.300 nan 0.000 0.556 126 D N 4.781 124.821 120.400 -0.600 0.000 2.313 126 D HA 0.031 4.665 4.640 -0.010 0.000 0.239 126 D C 0.709 176.605 176.300 -0.675 0.000 1.142 126 D CA 0.050 53.778 54.000 -0.453 0.000 0.847 126 D CB 1.653 42.280 40.800 -0.288 0.000 1.082 126 D HN 0.742 nan 8.370 nan 0.000 0.480 127 T N 3.155 117.518 114.554 -0.318 0.000 3.081 127 T HA 0.071 4.415 4.350 -0.010 0.000 0.250 127 T C 1.354 175.994 174.700 -0.099 0.000 1.100 127 T CA 0.448 62.451 62.100 -0.163 0.000 1.038 127 T CB 0.130 69.016 68.868 0.028 0.000 0.962 127 T HN 0.341 nan 8.240 nan 0.000 0.516 128 R N 0.737 121.173 120.500 -0.107 0.000 2.334 128 R HA 0.440 4.774 4.340 -0.010 0.000 0.216 128 R C 0.976 177.235 176.300 -0.069 0.000 0.905 128 R CA -0.100 55.963 56.100 -0.063 0.000 1.064 128 R CB 0.226 30.500 30.300 -0.043 0.000 1.046 128 R HN 0.316 nan 8.270 nan 0.000 0.508 129 A N 2.216 124.969 122.820 -0.110 0.000 2.406 129 A HA 0.182 4.496 4.320 -0.010 0.000 0.243 129 A C -1.522 176.029 177.584 -0.055 0.000 1.082 129 A CA -1.080 50.902 52.037 -0.090 0.000 0.786 129 A CB 0.137 19.058 19.000 -0.131 0.000 1.029 129 A HN -0.081 nan 8.150 nan 0.000 0.495 130 P HA -0.232 nan 4.420 nan 0.000 0.216 130 P C 1.542 178.835 177.300 -0.011 0.000 1.167 130 P CA 2.019 65.108 63.100 -0.018 0.000 0.914 130 P CB -0.033 31.660 31.700 -0.013 0.000 0.793 131 M N -1.442 118.155 119.600 -0.005 0.000 2.236 131 M HA 0.058 4.532 4.480 -0.010 0.000 0.266 131 M C 1.958 178.273 176.300 0.024 0.000 1.070 131 M CA 1.540 56.846 55.300 0.011 0.000 1.137 131 M CB -1.216 31.399 32.600 0.026 0.000 1.378 131 M HN -0.173 nan 8.290 nan 0.000 0.426 132 A N -0.650 122.180 122.820 0.017 0.000 2.015 132 A HA 0.115 4.429 4.320 -0.010 0.000 0.219 132 A C 2.248 179.852 177.584 0.034 0.000 1.163 132 A CA 1.597 53.664 52.037 0.050 0.000 0.646 132 A CB -1.059 17.908 19.000 -0.056 0.000 0.806 132 A HN 0.524 nan 8.150 nan 0.000 0.448 133 A N -0.603 122.217 122.820 0.001 0.000 1.929 133 A HA -0.122 4.192 4.320 -0.010 0.000 0.216 133 A C 1.903 179.494 177.584 0.012 0.000 1.176 133 A CA 1.243 53.282 52.037 0.004 0.000 0.628 133 A CB -0.393 18.603 19.000 -0.008 0.000 0.816 133 A HN 0.609 nan 8.150 nan 0.000 0.444 134 Q N -0.876 118.928 119.800 0.008 0.000 2.431 134 Q HA 0.227 4.560 4.340 -0.010 0.000 0.210 134 Q C 0.789 176.790 176.000 0.002 0.000 0.958 134 Q CA 0.240 56.045 55.803 0.002 0.000 0.957 134 Q CB -0.161 28.573 28.738 -0.007 0.000 1.007 134 Q HN 0.827 nan 8.270 nan 0.000 0.511 135 G N 1.491 110.303 108.800 0.020 0.000 2.246 135 G HA2 -0.283 3.671 3.960 -0.010 0.000 0.273 135 G HA3 -0.283 3.671 3.960 -0.010 0.000 0.273 135 G C -0.135 174.768 174.900 0.004 0.000 1.055 135 G CA 0.286 45.398 45.100 0.021 0.000 0.851 135 G HN 0.242 nan 8.290 nan 0.000 0.500 136 M N -0.947 118.668 119.600 0.025 0.000 2.518 136 M HA 0.665 5.139 4.480 -0.010 0.000 0.300 136 M C -0.590 175.757 176.300 0.079 0.000 1.175 136 M CA -0.984 54.324 55.300 0.013 0.000 0.890 136 M CB 3.023 35.616 32.600 -0.012 0.000 1.710 136 M HN -0.030 nan 8.290 nan 0.000 0.453 137 V N 1.130 121.096 119.914 0.086 0.000 2.612 137 V HA 0.269 4.383 4.120 -0.010 0.000 0.301 137 V C -0.503 175.714 176.094 0.206 0.000 1.059 137 V CA -0.796 61.608 62.300 0.174 0.000 0.886 137 V CB 1.927 33.864 31.823 0.190 0.000 1.007 137 V HN 0.855 nan 8.190 nan 0.000 0.426 138 E N 1.921 122.237 120.200 0.194 0.000 2.404 138 E HA 0.128 4.472 4.350 -0.010 0.000 0.261 138 E C 0.898 177.671 176.600 0.288 0.000 1.074 138 E CA 0.203 56.719 56.400 0.193 0.000 0.917 138 E CB 1.199 30.984 29.700 0.142 0.000 0.965 138 E HN 0.764 nan 8.360 nan 0.000 0.433 139 T N 2.995 117.726 114.554 0.295 0.000 2.746 139 T HA -0.169 4.175 4.350 -0.010 0.000 0.267 139 T C 1.745 176.572 174.700 0.210 0.000 1.039 139 T CA 0.774 63.075 62.100 0.335 0.000 1.142 139 T CB -0.065 68.984 68.868 0.303 0.000 0.866 139 T HN 0.380 nan 8.240 nan 0.000 0.444 140 R N 0.879 121.477 120.500 0.162 0.000 2.096 140 R HA -0.108 4.226 4.340 -0.010 0.000 0.240 140 R C 2.497 178.873 176.300 0.126 0.000 1.139 140 R CA 1.678 57.850 56.100 0.119 0.000 0.952 140 R CB -0.973 29.387 30.300 0.099 0.000 0.854 140 R HN 0.414 nan 8.270 nan 0.000 0.436 141 V N 0.251 120.267 119.914 0.170 0.000 2.535 141 V HA -0.124 3.990 4.120 -0.010 0.000 0.246 141 V C 2.044 178.271 176.094 0.221 0.000 1.045 141 V CA 1.495 63.925 62.300 0.216 0.000 1.058 141 V CB -0.581 31.398 31.823 0.259 0.000 0.689 141 V HN 0.308 nan 8.190 nan 0.000 0.461 142 F N 0.821 120.769 119.950 -0.003 0.000 2.095 142 F HA -0.142 4.380 4.527 -0.009 0.000 0.298 142 F C 1.825 177.544 175.800 -0.135 0.000 1.104 142 F CA 2.114 60.005 58.000 -0.182 0.000 1.232 142 F CB -0.439 38.220 39.000 -0.567 0.000 0.987 142 F HN 0.218 nan 8.300 nan 0.000 0.475 143 L N 0.468 121.618 121.223 -0.122 0.000 2.450 143 L HA -0.173 4.161 4.340 -0.010 0.000 0.224 143 L C 2.156 178.933 176.870 -0.155 0.000 1.149 143 L CA 1.390 56.126 54.840 -0.174 0.000 0.816 143 L CB -1.057 40.986 42.059 -0.027 0.000 0.932 143 L HN 0.303 nan 8.230 nan 0.000 0.449 144 Q N -2.383 117.378 119.800 -0.065 0.000 2.432 144 Q HA -0.036 4.298 4.340 -0.010 0.000 0.205 144 Q C 1.127 176.993 176.000 -0.225 0.000 0.945 144 Q CA 0.808 56.558 55.803 -0.088 0.000 0.924 144 Q CB 0.268 29.002 28.738 -0.006 0.000 1.016 144 Q HN 0.522 nan 8.270 nan 0.000 0.503 145 Y N -1.235 118.882 120.300 -0.305 0.000 2.444 145 Y HA 0.026 4.571 4.550 -0.009 0.000 0.252 145 Y C 1.679 177.332 175.900 -0.411 0.000 1.091 145 Y CA -0.369 57.542 58.100 -0.315 0.000 1.276 145 Y CB 0.246 38.500 38.460 -0.343 0.000 1.170 145 Y HN -0.015 nan 8.280 nan 0.000 0.517 146 L N 1.672 122.632 121.223 -0.438 0.000 2.051 146 L HA -0.169 4.165 4.340 -0.010 0.000 0.214 146 L C -0.893 175.824 176.870 -0.255 0.000 1.076 146 L CA 2.279 56.843 54.840 -0.459 0.000 0.758 146 L CB -1.360 40.430 42.059 -0.449 0.000 0.890 146 L HN 0.016 nan 8.230 nan 0.000 0.433 147 P HA -0.151 nan 4.420 nan 0.000 0.215 147 P C 1.485 178.641 177.300 -0.241 0.000 1.153 147 P CA 2.035 65.041 63.100 -0.158 0.000 0.853 147 P CB -0.151 31.491 31.700 -0.098 0.000 0.788 148 A N -1.167 121.532 122.820 -0.203 0.000 1.968 148 A HA -0.118 4.196 4.320 -0.010 0.000 0.217 148 A C 2.151 179.612 177.584 -0.205 0.000 1.169 148 A CA 1.168 53.041 52.037 -0.273 0.000 0.638 148 A CB -1.505 17.519 19.000 0.039 0.000 0.812 148 A HN 0.106 nan 8.150 nan 0.000 0.446 149 I N -0.843 119.648 120.570 -0.132 0.000 2.252 149 I HA -0.233 3.931 4.170 -0.010 0.000 0.245 149 I C 2.736 178.836 176.117 -0.029 0.000 1.102 149 I CA 1.118 62.369 61.300 -0.083 0.000 1.385 149 I CB -0.275 37.632 38.000 -0.154 0.000 1.064 149 I HN 0.264 nan 8.210 nan 0.000 0.414 150 R N 0.736 121.193 120.500 -0.072 0.000 2.073 150 R HA -0.131 4.202 4.340 -0.010 0.000 0.234 150 R C 2.466 178.780 176.300 0.023 0.000 1.134 150 R CA 1.557 57.661 56.100 0.007 0.000 0.952 150 R CB -0.535 29.739 30.300 -0.044 0.000 0.850 150 R HN 0.358 nan 8.270 nan 0.000 0.433 151 A N 1.306 124.053 122.820 -0.123 0.000 1.858 151 A HA -0.120 4.194 4.320 -0.010 0.000 0.216 151 A C 2.186 179.772 177.584 0.004 0.000 1.190 151 A CA 1.168 53.122 52.037 -0.137 0.000 0.617 151 A CB -0.614 18.102 19.000 -0.472 0.000 0.827 151 A HN 0.180 nan 8.150 nan 0.000 0.443 152 L N -1.827 119.413 121.223 0.029 0.000 2.265 152 L HA -0.183 4.151 4.340 -0.010 0.000 0.215 152 L C 2.466 179.485 176.870 0.248 0.000 1.117 152 L CA 0.978 55.933 54.840 0.192 0.000 0.782 152 L CB -0.352 41.834 42.059 0.213 0.000 0.914 152 L HN 0.763 nan 8.230 nan 0.000 0.441 153 W N 0.674 121.963 121.300 -0.019 0.000 2.476 153 W HA -0.148 4.506 4.660 -0.011 0.000 0.281 153 W C 1.898 178.405 176.519 -0.020 0.000 1.230 153 W CA 0.585 57.913 57.345 -0.027 0.000 1.287 153 W CB 0.410 29.839 29.460 -0.051 0.000 1.108 153 W HN 0.085 nan 8.180 nan 0.000 0.567 154 E N 0.842 121.008 120.200 -0.057 0.000 2.442 154 E HA -0.021 4.323 4.350 -0.010 0.000 0.195 154 E C -0.301 176.228 176.600 -0.118 0.000 1.030 154 E CA 0.259 56.551 56.400 -0.180 0.000 0.869 154 E CB -0.426 29.227 29.700 -0.079 0.000 0.857 154 E HN 0.087 nan 8.360 nan 0.000 0.505 155 D N -1.117 119.269 120.400 -0.023 0.000 2.449 155 D HA -0.049 4.585 4.640 -0.010 0.000 0.236 155 D C 1.294 177.572 176.300 -0.037 0.000 1.149 155 D CA 0.656 54.682 54.000 0.042 0.000 0.878 155 D CB 0.937 41.841 40.800 0.174 0.000 1.198 155 D HN 0.005 nan 8.370 nan 0.000 0.446 156 S N 1.648 117.342 115.700 -0.010 0.000 2.395 156 S HA -0.019 4.445 4.470 -0.010 0.000 0.225 156 S C 2.093 176.664 174.600 -0.048 0.000 1.027 156 S CA 0.745 58.919 58.200 -0.042 0.000 0.965 156 S CB -0.468 62.723 63.200 -0.016 0.000 0.812 156 S HN 0.557 nan 8.310 nan 0.000 0.482 157 G N 1.722 110.498 108.800 -0.040 0.000 2.421 157 G HA2 -0.103 3.851 3.960 -0.010 0.000 0.216 157 G HA3 -0.103 3.851 3.960 -0.010 0.000 0.216 157 G C 1.324 176.126 174.900 -0.163 0.000 1.171 157 G CA 1.020 46.043 45.100 -0.127 0.000 0.775 157 G HN 0.489 nan 8.290 nan 0.000 0.543 158 I N 0.394 120.877 120.570 -0.145 0.000 2.286 158 I HA -0.097 4.067 4.170 -0.010 0.000 0.248 158 I C 2.784 178.916 176.117 0.026 0.000 1.115 158 I CA 1.112 62.371 61.300 -0.069 0.000 1.392 158 I CB -0.380 37.638 38.000 0.030 0.000 1.065 158 I HN 0.165 nan 8.210 nan 0.000 0.418 159 Q N 0.394 120.164 119.800 -0.051 0.000 2.050 159 Q HA -0.193 4.141 4.340 -0.010 0.000 0.202 159 Q C 2.004 178.038 176.000 0.057 0.000 0.980 159 Q CA 1.968 57.733 55.803 -0.063 0.000 0.840 159 Q CB -0.232 28.395 28.738 -0.186 0.000 0.898 159 Q HN 0.561 nan 8.270 nan 0.000 0.424 160 N N -0.895 117.812 118.700 0.012 0.000 2.289 160 N HA -0.155 4.579 4.740 -0.010 0.000 0.184 160 N C 1.444 176.989 175.510 0.059 0.000 1.016 160 N CA 0.517 53.581 53.050 0.025 0.000 0.872 160 N CB -0.054 38.428 38.487 -0.008 0.000 0.973 160 N HN 0.284 nan 8.380 nan 0.000 0.433 161 A N 0.843 123.707 122.820 0.073 0.000 1.854 161 A HA -0.183 4.131 4.320 -0.010 0.000 0.214 161 A C 1.961 179.711 177.584 0.275 0.000 1.192 161 A CA 0.924 53.037 52.037 0.126 0.000 0.611 161 A CB -1.031 17.992 19.000 0.038 0.000 0.832 161 A HN 0.441 nan 8.150 nan 0.000 0.442 162 Y N 1.293 121.714 120.300 0.201 0.000 2.256 162 Y HA -0.228 4.316 4.550 -0.010 0.000 0.288 162 Y C 1.536 177.509 175.900 0.122 0.000 1.155 162 Y CA 1.995 60.231 58.100 0.227 0.000 1.203 162 Y CB -0.106 38.515 38.460 0.269 0.000 0.980 162 Y HN 0.356 nan 8.280 nan 0.000 0.530 163 D N -0.218 120.212 120.400 0.050 0.000 2.269 163 D HA -0.064 4.570 4.640 -0.010 0.000 0.208 163 D C 1.360 177.590 176.300 -0.116 0.000 0.963 163 D CA 0.950 54.915 54.000 -0.059 0.000 0.864 163 D CB -0.109 40.710 40.800 0.032 0.000 0.936 163 D HN 0.415 nan 8.370 nan 0.000 0.505 164 R N 0.787 121.261 120.500 -0.043 0.000 2.515 164 R HA 0.137 4.471 4.340 -0.010 0.000 0.294 164 R C 1.789 178.014 176.300 -0.125 0.000 1.021 164 R CA -0.186 55.896 56.100 -0.030 0.000 1.081 164 R CB 0.335 30.677 30.300 0.071 0.000 1.263 164 R HN 0.184 nan 8.270 nan 0.000 0.557 165 R N 1.214 121.483 120.500 -0.385 0.000 2.170 165 R HA -0.226 4.108 4.340 -0.010 0.000 0.242 165 R C 1.588 177.386 176.300 -0.838 0.000 1.145 165 R CA 1.778 57.295 56.100 -0.971 0.000 0.984 165 R CB -0.563 29.253 30.300 -0.806 0.000 0.869 165 R HN 0.193 nan 8.270 nan 0.000 0.455 166 R N 1.187 121.419 120.500 -0.447 0.000 2.377 166 R HA -0.053 4.281 4.340 -0.010 0.000 0.207 166 R C 0.565 176.722 176.300 -0.239 0.000 1.075 166 R CA 1.545 57.454 56.100 -0.318 0.000 1.035 166 R CB -0.017 30.147 30.300 -0.227 0.000 0.857 166 R HN 0.458 nan 8.270 nan 0.000 0.475 167 E N 0.057 120.114 120.200 -0.239 0.000 2.526 167 E HA 0.175 4.519 4.350 -0.010 0.000 0.208 167 E C -0.976 175.697 176.600 0.121 0.000 0.997 167 E CA -0.317 56.075 56.400 -0.014 0.000 0.961 167 E CB 0.510 30.282 29.700 0.120 0.000 1.030 167 E HN 0.418 nan 8.360 nan 0.000 0.483 168 F N -1.469 118.455 119.950 -0.044 0.000 2.672 168 F HA 0.342 4.864 4.527 -0.010 0.000 0.311 168 F C -1.072 174.716 175.800 -0.021 0.000 1.113 168 F CA -1.570 56.414 58.000 -0.028 0.000 0.996 168 F CB 0.685 39.672 39.000 -0.023 0.000 1.286 168 F HN -0.371 nan 8.300 nan 0.000 0.441 169 Q N 3.507 123.372 119.800 0.108 0.000 2.264 169 Q HA 0.348 4.681 4.340 -0.010 0.000 0.296 169 Q C -0.974 175.082 176.000 0.093 0.000 1.103 169 Q CA 0.524 56.357 55.803 0.051 0.000 0.967 169 Q CB 0.954 29.739 28.738 0.077 0.000 1.090 169 Q HN 0.817 nan 8.270 nan 0.000 0.379 170 L N 0.556 121.773 121.223 -0.009 0.000 2.611 170 L HA 0.489 4.822 4.340 -0.010 0.000 0.260 170 L C -0.525 176.362 176.870 0.029 0.000 0.924 170 L CA -0.223 54.650 54.840 0.055 0.000 0.901 170 L CB 2.032 44.143 42.059 0.087 0.000 1.369 170 L HN 0.581 nan 8.230 nan 0.000 0.415 171 G N 2.930 111.776 108.800 0.075 0.000 2.358 171 G HA2 0.334 4.288 3.960 -0.010 0.000 0.273 171 G HA3 0.334 4.288 3.960 -0.010 0.000 0.273 171 G C 0.587 175.553 174.900 0.111 0.000 1.215 171 G CA 0.003 45.147 45.100 0.074 0.000 0.910 171 G HN 0.761 nan 8.290 nan 0.000 0.467 172 E N 1.832 122.089 120.200 0.095 0.000 2.520 172 E HA -0.081 4.263 4.350 -0.010 0.000 0.201 172 E C 1.284 177.964 176.600 0.134 0.000 1.122 172 E CA 0.477 56.974 56.400 0.162 0.000 0.896 172 E CB 0.070 29.834 29.700 0.107 0.000 0.891 172 E HN 0.303 nan 8.360 nan 0.000 0.533 173 S N 0.107 115.867 115.700 0.100 0.000 2.535 173 S HA 0.029 4.493 4.470 -0.010 0.000 0.214 173 S C 1.672 176.338 174.600 0.110 0.000 0.980 173 S CA 0.423 58.656 58.200 0.055 0.000 0.907 173 S CB -0.062 63.169 63.200 0.051 0.000 0.790 173 S HN 0.349 nan 8.310 nan 0.000 0.510 174 V N 0.182 120.182 119.914 0.143 0.000 2.809 174 V HA 0.104 4.218 4.120 -0.010 0.000 0.256 174 V C 2.094 178.144 176.094 -0.072 0.000 1.080 174 V CA 1.577 63.951 62.300 0.123 0.000 1.102 174 V CB -0.704 31.161 31.823 0.071 0.000 0.705 174 V HN 0.367 nan 8.190 nan 0.000 0.475 175 K N -0.325 120.018 120.400 -0.096 0.000 2.097 175 K HA -0.203 4.111 4.320 -0.010 0.000 0.205 175 K C 2.178 178.698 176.600 -0.134 0.000 1.050 175 K CA 1.721 57.874 56.287 -0.223 0.000 0.938 175 K CB -0.409 31.994 32.500 -0.161 0.000 0.718 175 K HN 0.622 nan 8.250 nan 0.000 0.442 176 Y N 0.297 120.454 120.300 -0.239 0.000 2.274 176 Y HA -0.178 4.366 4.550 -0.010 0.000 0.290 176 Y C 1.335 177.015 175.900 -0.367 0.000 1.145 176 Y CA 1.456 59.358 58.100 -0.330 0.000 1.203 176 Y CB -0.091 38.068 38.460 -0.502 0.000 0.984 176 Y HN -0.004 nan 8.280 nan 0.000 0.533 177 F N -0.672 119.143 119.950 -0.224 0.000 2.262 177 F HA 0.011 4.531 4.527 -0.010 0.000 0.292 177 F C 2.045 177.635 175.800 -0.350 0.000 1.081 177 F CA 0.748 58.564 58.000 -0.306 0.000 1.355 177 F CB -0.826 38.091 39.000 -0.139 0.000 1.069 177 F HN -0.057 nan 8.300 nan 0.000 0.506 178 L N -0.214 120.832 121.223 -0.295 0.000 2.265 178 L HA -0.191 4.143 4.340 -0.010 0.000 0.215 178 L C 1.368 178.002 176.870 -0.393 0.000 1.117 178 L CA 1.070 55.505 54.840 -0.674 0.000 0.782 178 L CB -0.434 40.640 42.059 -1.642 0.000 0.914 178 L HN 0.086 nan 8.230 nan 0.000 0.441 179 D N -0.662 119.641 120.400 -0.162 0.000 2.349 179 D HA -0.017 4.617 4.640 -0.010 0.000 0.215 179 D C 0.967 177.216 176.300 -0.085 0.000 1.016 179 D CA 0.529 54.542 54.000 0.022 0.000 0.870 179 D CB 0.180 40.995 40.800 0.026 0.000 0.917 179 D HN 0.286 nan 8.370 nan 0.000 0.524 180 N N 0.634 119.226 118.700 -0.179 0.000 2.282 180 N HA 0.028 4.762 4.740 -0.010 0.000 0.240 180 N C 1.268 176.709 175.510 -0.115 0.000 1.182 180 N CA -0.180 52.766 53.050 -0.174 0.000 0.874 180 N CB 0.909 39.211 38.487 -0.308 0.000 1.126 180 N HN 0.009 nan 8.380 nan 0.000 0.516 181 L N 1.173 122.348 121.223 -0.081 0.000 2.263 181 L HA -0.173 4.160 4.340 -0.010 0.000 0.216 181 L C 1.665 178.504 176.870 -0.052 0.000 1.111 181 L CA 1.595 56.403 54.840 -0.053 0.000 0.773 181 L CB -0.394 41.640 42.059 -0.041 0.000 0.906 181 L HN 0.087 nan 8.230 nan 0.000 0.439 182 D N -0.190 120.181 120.400 -0.048 0.000 2.084 182 D HA -0.184 4.450 4.640 -0.010 0.000 0.196 182 D C 2.067 178.338 176.300 -0.048 0.000 0.985 182 D CA 1.459 55.437 54.000 -0.037 0.000 0.826 182 D CB -0.056 40.730 40.800 -0.023 0.000 0.978 182 D HN 0.460 nan 8.370 nan 0.000 0.456 183 K N 0.001 120.360 120.400 -0.068 0.000 2.362 183 K HA -0.031 4.283 4.320 -0.010 0.000 0.200 183 K C 1.702 178.182 176.600 -0.200 0.000 1.046 183 K CA 0.630 56.881 56.287 -0.060 0.000 0.952 183 K CB -0.042 32.450 32.500 -0.013 0.000 0.753 183 K HN 0.056 nan 8.250 nan 0.000 0.466 184 L N 0.837 121.875 121.223 -0.308 0.000 2.375 184 L HA 0.148 4.482 4.340 -0.010 0.000 0.215 184 L C 2.135 178.931 176.870 -0.124 0.000 1.108 184 L CA 0.991 55.530 54.840 -0.501 0.000 0.830 184 L CB 0.051 41.889 42.059 -0.368 0.000 0.959 184 L HN 0.387 nan 8.230 nan 0.000 0.457 185 G N -0.594 108.184 108.800 -0.037 0.000 2.920 185 G HA2 0.147 4.101 3.960 -0.010 0.000 0.208 185 G HA3 0.147 4.101 3.960 -0.010 0.000 0.208 185 G C 0.599 175.520 174.900 0.036 0.000 1.159 185 G CA 0.509 45.619 45.100 0.017 0.000 0.784 185 G HN 0.161 nan 8.290 nan 0.000 0.535 186 V N -2.594 117.353 119.914 0.054 0.000 3.133 186 V HA 0.413 4.527 4.120 -0.010 0.000 0.305 186 V C -0.831 175.338 176.094 0.125 0.000 1.084 186 V CA -1.605 60.746 62.300 0.084 0.000 1.089 186 V CB 0.892 32.776 31.823 0.102 0.000 1.073 186 V HN -0.031 nan 8.190 nan 0.000 0.477 187 P HA -0.066 nan 4.420 nan 0.000 0.202 187 P C 0.102 177.487 177.300 0.142 0.000 1.171 187 P CA 1.123 64.287 63.100 0.107 0.000 0.925 187 P CB -0.009 31.735 31.700 0.074 0.000 0.760 188 D N -0.584 119.887 120.400 0.118 0.000 2.468 188 D HA 0.095 4.729 4.640 -0.010 0.000 0.218 188 D C -0.659 175.726 176.300 0.141 0.000 1.155 188 D CA -0.218 53.847 54.000 0.109 0.000 0.924 188 D CB -0.446 40.389 40.800 0.059 0.000 1.029 188 D HN 0.089 nan 8.370 nan 0.000 0.515 189 Y N 3.058 123.389 120.300 0.052 0.000 2.313 189 Y HA 0.413 4.957 4.550 -0.010 0.000 0.332 189 Y C -0.754 175.136 175.900 -0.016 0.000 1.071 189 Y CA -0.684 57.437 58.100 0.035 0.000 1.169 189 Y CB 0.544 39.054 38.460 0.083 0.000 1.192 189 Y HN 0.180 nan 8.280 nan 0.000 0.487 190 I N 9.248 129.510 120.570 -0.513 0.000 2.382 190 I HA 0.329 4.493 4.170 -0.010 0.000 0.286 190 I C -2.352 173.342 176.117 -0.706 0.000 1.002 190 I CA -2.318 58.645 61.300 -0.562 0.000 1.135 190 I CB 1.707 39.573 38.000 -0.223 0.000 1.288 190 I HN 0.547 nan 8.210 nan 0.000 0.448 191 P HA -0.000 nan 4.420 nan 0.000 0.264 191 P C -0.087 177.101 177.300 -0.188 0.000 1.183 191 P CA 0.073 62.931 63.100 -0.405 0.000 0.763 191 P CB 0.503 32.024 31.700 -0.297 0.000 0.807 192 S N 2.094 117.771 115.700 -0.038 0.000 2.641 192 S HA 0.050 4.514 4.470 -0.010 0.000 0.261 192 S C 1.326 175.866 174.600 -0.099 0.000 1.257 192 S CA -0.396 57.783 58.200 -0.034 0.000 0.983 192 S CB 0.416 63.641 63.200 0.041 0.000 0.990 192 S HN 0.560 nan 8.310 nan 0.000 0.572 193 Q N -0.332 119.412 119.800 -0.092 0.000 2.124 193 Q HA -0.176 4.157 4.340 -0.010 0.000 0.202 193 Q C 1.931 177.828 176.000 -0.172 0.000 0.977 193 Q CA 1.418 57.141 55.803 -0.133 0.000 0.850 193 Q CB -0.219 28.468 28.738 -0.085 0.000 0.901 193 Q HN 0.725 nan 8.270 nan 0.000 0.429 194 Q N 0.295 120.019 119.800 -0.126 0.000 2.172 194 Q HA -0.113 4.221 4.340 -0.010 0.000 0.200 194 Q C 1.470 177.360 176.000 -0.183 0.000 0.964 194 Q CA 1.212 56.910 55.803 -0.175 0.000 0.855 194 Q CB 0.055 28.697 28.738 -0.160 0.000 0.918 194 Q HN 0.445 nan 8.270 nan 0.000 0.444 195 D N 0.491 120.875 120.400 -0.026 0.000 2.117 195 D HA -0.138 4.495 4.640 -0.010 0.000 0.197 195 D C 1.827 178.139 176.300 0.020 0.000 0.987 195 D CA 0.760 54.861 54.000 0.169 0.000 0.829 195 D CB -0.161 40.832 40.800 0.322 0.000 0.961 195 D HN 0.124 nan 8.370 nan 0.000 0.460 196 I N 0.341 120.749 120.570 -0.269 0.000 2.163 196 I HA -0.235 3.929 4.170 -0.010 0.000 0.243 196 I C 2.269 178.105 176.117 -0.469 0.000 1.085 196 I CA 1.000 61.910 61.300 -0.650 0.000 1.347 196 I CB -0.285 37.011 38.000 -1.174 0.000 1.044 196 I HN 0.030 nan 8.210 nan 0.000 0.408 197 L N -0.832 120.173 121.223 -0.363 0.000 2.131 197 L HA -0.200 4.134 4.340 -0.010 0.000 0.210 197 L C 2.232 178.985 176.870 -0.195 0.000 1.092 197 L CA 1.135 55.811 54.840 -0.273 0.000 0.759 197 L CB -0.460 41.439 42.059 -0.268 0.000 0.903 197 L HN 0.246 nan 8.230 nan 0.000 0.435 198 L N -0.507 120.606 121.223 -0.184 0.000 2.492 198 L HA 0.124 4.458 4.340 -0.010 0.000 0.223 198 L C 1.393 178.323 176.870 0.099 0.000 1.132 198 L CA -0.412 54.334 54.840 -0.158 0.000 0.850 198 L CB -0.296 41.486 42.059 -0.462 0.000 0.966 198 L HN 0.114 nan 8.230 nan 0.000 0.454 199 A N 0.580 123.506 122.820 0.177 0.000 2.483 199 A HA 0.321 4.634 4.320 -0.010 0.000 0.238 199 A C 0.181 177.855 177.584 0.149 0.000 1.070 199 A CA 0.040 52.223 52.037 0.244 0.000 0.770 199 A CB 0.225 19.355 19.000 0.217 0.000 1.008 199 A HN 0.239 nan 8.150 nan 0.000 0.497 200 R N 0.585 121.167 120.500 0.137 0.000 2.637 200 R HA 0.713 5.047 4.340 -0.010 0.000 0.291 200 R C -0.670 175.668 176.300 0.062 0.000 0.963 200 R CA -0.460 55.694 56.100 0.090 0.000 0.901 200 R CB 0.967 31.321 30.300 0.090 0.000 1.160 200 R HN 0.824 nan 8.270 nan 0.000 0.457 201 R N 4.520 125.050 120.500 0.050 0.000 2.603 201 R HA 0.356 4.690 4.340 -0.010 0.000 0.280 201 R C -2.610 173.707 176.300 0.028 0.000 1.185 201 R CA -1.359 54.759 56.100 0.030 0.000 1.039 201 R CB 1.509 31.819 30.300 0.017 0.000 1.247 201 R HN 0.635 nan 8.270 nan 0.000 0.413 202 P HA 0.082 nan 4.420 nan 0.000 0.267 202 P C -0.903 176.408 177.300 0.019 0.000 1.205 202 P CA 0.028 63.146 63.100 0.029 0.000 0.765 202 P CB 1.288 33.009 31.700 0.036 0.000 0.828 203 T N 3.897 118.453 114.554 0.005 0.000 2.795 203 T HA 0.363 4.707 4.350 -0.010 0.000 0.282 203 T C 0.030 174.738 174.700 0.015 0.000 0.980 203 T CA -0.468 61.608 62.100 -0.040 0.000 1.012 203 T CB 1.064 69.851 68.868 -0.136 0.000 0.936 203 T HN 0.309 nan 8.240 nan 0.000 0.457 204 K N 1.586 122.019 120.400 0.055 0.000 2.422 204 K HA 0.686 5.000 4.320 -0.010 0.000 0.251 204 K C 0.302 177.023 176.600 0.203 0.000 0.933 204 K CA -0.741 55.615 56.287 0.115 0.000 0.798 204 K CB 2.256 34.816 32.500 0.101 0.000 1.238 204 K HN 0.918 nan 8.250 nan 0.000 0.428 205 G N 1.582 110.509 108.800 0.211 0.000 2.725 205 G HA2 -0.211 3.743 3.960 -0.010 0.000 0.220 205 G HA3 -0.211 3.743 3.960 -0.010 0.000 0.220 205 G C -0.725 174.385 174.900 0.350 0.000 1.357 205 G CA -0.922 44.335 45.100 0.262 0.000 0.866 205 G HN 0.490 nan 8.290 nan 0.000 0.548 206 I N 0.596 121.380 120.570 0.355 0.000 2.392 206 I HA 0.525 4.689 4.170 -0.010 0.000 0.295 206 I C -0.378 176.013 176.117 0.457 0.000 0.985 206 I CA -0.804 60.730 61.300 0.389 0.000 1.221 206 I CB 1.939 40.130 38.000 0.318 0.000 1.366 206 I HN 0.457 nan 8.210 nan 0.000 0.467 207 H N 3.723 122.858 119.070 0.110 0.000 2.800 207 H HA 0.338 4.888 4.556 -0.010 0.000 0.322 207 H C -0.693 174.587 175.328 -0.081 0.000 0.979 207 H CA -0.691 55.373 56.048 0.026 0.000 1.277 207 H CB 1.139 30.920 29.762 0.032 0.000 1.484 207 H HN 0.505 nan 8.280 nan 0.000 0.512 208 E N 2.256 122.358 120.200 -0.163 0.000 2.319 208 E HA 0.530 4.874 4.350 -0.010 0.000 0.268 208 E C -0.720 175.702 176.600 -0.297 0.000 1.050 208 E CA -0.488 55.585 56.400 -0.545 0.000 0.878 208 E CB 0.813 30.108 29.700 -0.675 0.000 1.066 208 E HN 0.595 nan 8.360 nan 0.000 0.406 209 T N 2.653 117.075 114.554 -0.220 0.000 2.956 209 T HA 0.334 4.678 4.350 -0.010 0.000 0.312 209 T C -1.238 173.637 174.700 0.292 0.000 1.151 209 T CA -0.744 61.365 62.100 0.014 0.000 1.024 209 T CB 0.980 69.917 68.868 0.115 0.000 1.140 209 T HN 0.456 nan 8.240 nan 0.000 0.473 210 H N 1.182 120.316 119.070 0.106 0.000 2.679 210 H HA 0.797 5.347 4.556 -0.010 0.000 0.367 210 H C -0.966 174.547 175.328 0.308 0.000 1.162 210 H CA -1.201 54.908 56.048 0.100 0.000 1.181 210 H CB 2.028 31.811 29.762 0.036 0.000 1.693 210 H HN 0.699 nan 8.280 nan 0.000 0.538 211 F N -1.770 118.336 119.950 0.260 0.000 2.804 211 F HA 0.291 4.812 4.527 -0.010 0.000 0.320 211 F C -1.811 174.162 175.800 0.288 0.000 1.135 211 F CA -0.932 57.198 58.000 0.216 0.000 0.947 211 F CB 0.875 39.969 39.000 0.157 0.000 1.260 211 F HN 0.287 nan 8.300 nan 0.000 0.447 212 T N 3.548 118.348 114.554 0.410 0.000 2.770 212 T HA 0.651 4.995 4.350 -0.010 0.000 0.283 212 T C -1.807 173.132 174.700 0.398 0.000 0.988 212 T CA -0.281 62.022 62.100 0.338 0.000 0.957 212 T CB 0.977 70.004 68.868 0.267 0.000 0.930 212 T HN 0.652 nan 8.240 nan 0.000 0.443 213 F N 3.156 123.233 119.950 0.211 0.000 2.574 213 F HA 0.445 4.966 4.527 -0.010 0.000 0.313 213 F C 0.013 175.888 175.800 0.125 0.000 1.130 213 F CA -1.640 56.417 58.000 0.095 0.000 0.936 213 F CB 1.227 40.197 39.000 -0.050 0.000 1.219 213 F HN 0.592 nan 8.300 nan 0.000 0.445 214 K N 4.474 124.621 120.400 -0.421 0.000 3.148 214 K HA -0.237 4.076 4.320 -0.010 0.000 0.267 214 K C -0.439 175.998 176.600 -0.272 0.000 0.996 214 K CA 1.164 57.162 56.287 -0.481 0.000 0.737 214 K CB -1.239 30.767 32.500 -0.825 0.000 1.308 214 K HN 0.849 nan 8.250 nan 0.000 0.470 215 D N -0.680 119.620 120.400 -0.166 0.000 2.737 215 D HA -0.209 4.425 4.640 -0.010 0.000 0.233 215 D C -0.525 175.561 176.300 -0.357 0.000 1.155 215 D CA 1.405 55.285 54.000 -0.200 0.000 0.667 215 D CB -0.489 40.214 40.800 -0.162 0.000 1.060 215 D HN 0.408 nan 8.370 nan 0.000 0.427 216 L N 0.364 121.371 121.223 -0.360 0.000 2.386 216 L HA 0.293 4.627 4.340 -0.010 0.000 0.271 216 L C 0.064 176.635 176.870 -0.498 0.000 0.993 216 L CA -0.879 53.637 54.840 -0.539 0.000 0.819 216 L CB 1.848 43.559 42.059 -0.581 0.000 1.294 216 L HN -0.002 nan 8.230 nan 0.000 0.414 217 H N 3.988 122.877 119.070 -0.302 0.000 2.872 217 H HA 0.230 4.780 4.556 -0.010 0.000 0.273 217 H C -0.684 174.417 175.328 -0.378 0.000 1.205 217 H CA -0.357 55.542 56.048 -0.248 0.000 1.342 217 H CB -0.039 29.609 29.762 -0.191 0.000 1.469 217 H HN 0.240 nan 8.280 nan 0.000 0.487 218 F N 2.733 122.502 119.950 -0.303 0.000 2.467 218 F HA 0.144 4.665 4.527 -0.010 0.000 0.362 218 F C 1.101 176.666 175.800 -0.391 0.000 1.090 218 F CA -0.144 57.593 58.000 -0.438 0.000 1.202 218 F CB 0.873 39.327 39.000 -0.910 0.000 1.113 218 F HN 0.075 nan 8.300 nan 0.000 0.541 219 K N 5.942 126.342 120.400 0.001 0.000 2.432 219 K HA 0.255 4.569 4.320 -0.010 0.000 0.226 219 K C -0.586 176.180 176.600 0.277 0.000 1.057 219 K CA -0.181 56.151 56.287 0.074 0.000 1.034 219 K CB 1.292 33.877 32.500 0.141 0.000 1.561 219 K HN 0.715 nan 8.250 nan 0.000 0.492 220 M N 2.808 122.526 119.600 0.197 0.000 2.144 220 M HA 0.327 4.801 4.480 -0.010 0.000 0.356 220 M C -1.224 175.129 176.300 0.088 0.000 1.217 220 M CA -0.404 55.056 55.300 0.267 0.000 1.087 220 M CB 0.344 33.156 32.600 0.352 0.000 1.609 220 M HN 0.182 nan 8.290 nan 0.000 0.467 221 F N 2.789 122.797 119.950 0.098 0.000 2.458 221 F HA 0.364 4.885 4.527 -0.010 0.000 0.336 221 F C -0.167 175.646 175.800 0.021 0.000 1.114 221 F CA -0.901 57.142 58.000 0.072 0.000 0.987 221 F CB 1.274 40.300 39.000 0.042 0.000 1.130 221 F HN 0.455 nan 8.300 nan 0.000 0.458 222 D N 2.898 123.407 120.400 0.181 0.000 2.308 222 D HA 0.557 5.191 4.640 -0.010 0.000 0.242 222 D C -1.023 175.326 176.300 0.082 0.000 1.059 222 D CA -0.405 53.645 54.000 0.083 0.000 0.830 222 D CB 1.560 42.392 40.800 0.054 0.000 1.161 222 D HN 0.370 nan 8.370 nan 0.000 0.494 223 V N 0.872 120.794 119.914 0.014 0.000 3.166 223 V HA 0.982 5.096 4.120 -0.010 0.000 0.317 223 V C 0.424 176.612 176.094 0.157 0.000 1.136 223 V CA -0.798 61.557 62.300 0.093 0.000 1.035 223 V CB 1.407 33.224 31.823 -0.010 0.000 1.110 223 V HN 0.549 nan 8.190 nan 0.000 0.450 224 G N -0.150 108.833 108.800 0.305 0.000 2.348 224 G HA2 0.515 4.469 3.960 -0.010 0.000 0.312 224 G HA3 0.515 4.469 3.960 -0.010 0.000 0.312 224 G C 0.675 175.821 174.900 0.410 0.000 1.126 224 G CA -0.070 45.183 45.100 0.255 0.000 0.865 224 G HN 1.448 nan 8.290 nan 0.000 0.474 225 G N 0.808 109.780 108.800 0.288 0.000 2.683 225 G HA2 0.049 4.003 3.960 -0.010 0.000 0.213 225 G HA3 0.049 4.003 3.960 -0.010 0.000 0.213 225 G C 0.829 175.797 174.900 0.113 0.000 1.142 225 G CA 0.016 45.299 45.100 0.305 0.000 0.793 225 G HN 0.567 nan 8.290 nan 0.000 0.534 226 Q N -0.183 119.660 119.800 0.071 0.000 2.414 226 Q HA 0.250 4.584 4.340 -0.010 0.000 0.288 226 Q C 1.622 177.594 176.000 -0.047 0.000 1.086 226 Q CA 0.144 55.959 55.803 0.021 0.000 0.943 226 Q CB 0.647 29.403 28.738 0.031 0.000 1.282 226 Q HN 0.211 nan 8.270 nan 0.000 0.438 227 R N 0.366 120.842 120.500 -0.041 0.000 2.113 227 R HA -0.226 4.108 4.340 -0.010 0.000 0.244 227 R C 2.029 178.276 176.300 -0.088 0.000 1.142 227 R CA 1.932 57.988 56.100 -0.072 0.000 0.953 227 R CB -0.331 29.953 30.300 -0.028 0.000 0.860 227 R HN 0.848 nan 8.270 nan 0.000 0.438 228 S N 0.227 115.899 115.700 -0.047 0.000 2.474 228 S HA -0.060 4.404 4.470 -0.010 0.000 0.235 228 S C 1.584 176.159 174.600 -0.042 0.000 0.997 228 S CA 0.740 58.918 58.200 -0.036 0.000 0.949 228 S CB 0.082 63.278 63.200 -0.008 0.000 0.766 228 S HN 0.219 nan 8.310 nan 0.000 0.517 229 E N 1.407 121.574 120.200 -0.055 0.000 2.371 229 E HA 0.125 4.469 4.350 -0.010 0.000 0.194 229 E C 2.002 178.501 176.600 -0.167 0.000 1.012 229 E CA 0.151 56.537 56.400 -0.025 0.000 0.860 229 E CB -0.068 29.667 29.700 0.059 0.000 0.811 229 E HN 0.605 nan 8.360 nan 0.000 0.502 230 R N 0.928 121.169 120.500 -0.431 0.000 2.189 230 R HA -0.078 4.256 4.340 -0.010 0.000 0.218 230 R C 2.348 178.461 176.300 -0.312 0.000 1.074 230 R CA 1.130 56.675 56.100 -0.925 0.000 0.991 230 R CB -0.105 29.632 30.300 -0.939 0.000 0.883 230 R HN 0.125 nan 8.270 nan 0.000 0.457 231 K N 1.155 121.500 120.400 -0.092 0.000 2.147 231 K HA -0.154 4.160 4.320 -0.010 0.000 0.205 231 K C 1.245 177.933 176.600 0.146 0.000 1.049 231 K CA 1.396 57.707 56.287 0.041 0.000 0.936 231 K CB -0.101 32.384 32.500 -0.025 0.000 0.722 231 K HN 0.070 nan 8.250 nan 0.000 0.446 232 K N -0.378 120.107 120.400 0.141 0.000 2.504 232 K HA -0.061 4.253 4.320 -0.010 0.000 0.195 232 K C 1.377 178.184 176.600 0.345 0.000 1.036 232 K CA 0.631 57.046 56.287 0.213 0.000 0.984 232 K CB -0.033 32.594 32.500 0.212 0.000 0.788 232 K HN 0.236 nan 8.250 nan 0.000 0.488 233 W N 0.373 121.722 121.300 0.082 0.000 2.407 233 W HA 0.007 4.661 4.660 -0.010 0.000 0.305 233 W C 1.499 177.853 176.519 -0.275 0.000 1.196 233 W CA 0.350 57.703 57.345 0.013 0.000 1.311 233 W CB -1.022 28.469 29.460 0.053 0.000 1.135 233 W HN -0.035 nan 8.180 nan 0.000 0.514 234 F N 0.846 120.591 119.950 -0.343 0.000 2.346 234 F HA -0.214 4.307 4.527 -0.010 0.000 0.301 234 F C 1.572 177.095 175.800 -0.462 0.000 1.070 234 F CA 1.318 58.807 58.000 -0.851 0.000 1.407 234 F CB -0.710 37.917 39.000 -0.622 0.000 1.072 234 F HN -0.146 nan 8.300 nan 0.000 0.543 235 E N -1.468 118.703 120.200 -0.048 0.000 2.438 235 E HA 0.018 4.362 4.350 -0.010 0.000 0.192 235 E C 0.692 177.269 176.600 -0.039 0.000 1.110 235 E CA 0.253 56.639 56.400 -0.023 0.000 0.893 235 E CB -0.360 29.363 29.700 0.040 0.000 0.990 235 E HN 0.320 nan 8.360 nan 0.000 0.490 236 C N -0.623 118.661 119.300 -0.026 0.000 3.772 236 C HA 0.245 4.699 4.460 -0.010 0.000 0.293 236 C C 0.472 175.524 174.990 0.103 0.000 1.659 236 C CA -0.625 58.362 59.018 -0.051 0.000 1.810 236 C CB -0.625 27.037 27.740 -0.130 0.000 3.059 236 C HN 0.300 nan 8.230 nan 0.000 0.617 237 F N 3.170 122.948 119.950 -0.287 0.000 2.716 237 F HA 0.140 4.660 4.527 -0.010 0.000 0.301 237 F C 1.300 176.953 175.800 -0.245 0.000 1.210 237 F CA -0.123 57.699 58.000 -0.297 0.000 1.422 237 F CB -0.574 37.966 39.000 -0.767 0.000 1.073 237 F HN 0.440 nan 8.300 nan 0.000 0.525 238 E N -0.691 119.516 120.200 0.011 0.000 2.174 238 E HA 0.395 4.739 4.350 -0.010 0.000 0.282 238 E C 0.772 177.423 176.600 0.085 0.000 0.992 238 E CA -0.317 56.131 56.400 0.079 0.000 0.803 238 E CB 1.383 31.108 29.700 0.040 0.000 1.090 238 E HN 0.239 nan 8.360 nan 0.000 0.396 239 G N 2.901 111.787 108.800 0.144 0.000 2.393 239 G HA2 -0.246 3.708 3.960 -0.010 0.000 0.299 239 G HA3 -0.246 3.708 3.960 -0.010 0.000 0.299 239 G C 0.086 175.022 174.900 0.060 0.000 0.990 239 G CA 0.349 45.505 45.100 0.094 0.000 1.118 239 G HN 0.437 nan 8.290 nan 0.000 0.513 240 V N 0.614 120.586 119.914 0.098 0.000 2.455 240 V HA 0.244 4.358 4.120 -0.010 0.000 0.273 240 V C 1.682 177.792 176.094 0.026 0.000 1.045 240 V CA 0.689 63.013 62.300 0.041 0.000 0.976 240 V CB 1.097 32.949 31.823 0.047 0.000 0.993 240 V HN 0.494 nan 8.190 nan 0.000 0.475 241 T N 3.347 117.894 114.554 -0.011 0.000 2.978 241 T HA 0.295 4.639 4.350 -0.010 0.000 0.262 241 T C 0.587 175.266 174.700 -0.034 0.000 1.063 241 T CA 1.221 63.306 62.100 -0.025 0.000 1.140 241 T CB 0.227 69.063 68.868 -0.054 0.000 0.886 241 T HN 0.892 nan 8.240 nan 0.000 0.470 242 A N 0.197 122.988 122.820 -0.049 0.000 2.604 242 A HA 0.729 5.043 4.320 -0.010 0.000 0.295 242 A C -1.832 175.666 177.584 -0.143 0.000 1.067 242 A CA -0.750 51.240 52.037 -0.078 0.000 0.683 242 A CB 1.131 20.105 19.000 -0.044 0.000 1.281 242 A HN 0.259 nan 8.150 nan 0.000 0.407 243 I N 1.544 121.995 120.570 -0.199 0.000 2.466 243 I HA 0.395 4.559 4.170 -0.010 0.000 0.289 243 I C -1.010 174.964 176.117 -0.237 0.000 1.026 243 I CA -0.348 60.787 61.300 -0.276 0.000 1.078 243 I CB 1.925 39.661 38.000 -0.440 0.000 1.249 243 I HN 0.514 nan 8.210 nan 0.000 0.429 244 I N 6.390 126.786 120.570 -0.290 0.000 2.347 244 I HA 0.209 4.373 4.170 -0.010 0.000 0.283 244 I C -0.639 175.264 176.117 -0.357 0.000 1.058 244 I CA -0.454 60.583 61.300 -0.439 0.000 1.202 244 I CB 0.772 38.375 38.000 -0.661 0.000 1.386 244 I HN 0.410 nan 8.210 nan 0.000 0.475 245 F N 6.906 126.636 119.950 -0.367 0.000 2.413 245 F HA 0.300 4.821 4.527 -0.010 0.000 0.359 245 F C 0.396 176.014 175.800 -0.304 0.000 1.122 245 F CA -0.337 57.502 58.000 -0.269 0.000 1.160 245 F CB 0.299 39.219 39.000 -0.133 0.000 1.146 245 F HN 0.384 nan 8.300 nan 0.000 0.514 246 C N 5.809 124.770 119.300 -0.565 0.000 2.401 246 C HA 0.747 5.201 4.460 -0.010 0.000 0.365 246 C C -0.049 174.713 174.990 -0.381 0.000 1.250 246 C CA -0.865 57.945 59.018 -0.347 0.000 2.131 246 C CB 0.412 28.019 27.740 -0.221 0.000 2.445 246 C HN 0.602 nan 8.230 nan 0.000 0.550 247 V N 1.859 121.661 119.914 -0.186 0.000 2.876 247 V HA 0.782 4.896 4.120 -0.010 0.000 0.312 247 V C -0.018 176.063 176.094 -0.021 0.000 1.085 247 V CA -0.532 61.693 62.300 -0.125 0.000 0.945 247 V CB 1.920 33.602 31.823 -0.235 0.000 1.017 247 V HN 1.038 nan 8.190 nan 0.000 0.428 248 A N 3.059 125.908 122.820 0.048 0.000 2.258 248 A HA 0.687 5.001 4.320 -0.010 0.000 0.316 248 A C 0.576 178.244 177.584 0.139 0.000 1.279 248 A CA -0.410 51.680 52.037 0.088 0.000 0.876 248 A CB 0.467 19.518 19.000 0.086 0.000 1.170 248 A HN 0.893 nan 8.150 nan 0.000 0.520 249 L N 1.864 123.170 121.223 0.137 0.000 2.201 249 L HA -0.107 4.227 4.340 -0.010 0.000 0.212 249 L C 2.181 179.321 176.870 0.449 0.000 1.105 249 L CA 1.187 56.134 54.840 0.179 0.000 0.775 249 L CB -0.124 41.907 42.059 -0.047 0.000 0.913 249 L HN 0.710 nan 8.230 nan 0.000 0.440 250 S N -0.121 115.783 115.700 0.340 0.000 2.507 250 S HA -0.099 4.365 4.470 -0.010 0.000 0.235 250 S C 0.446 175.075 174.600 0.048 0.000 0.988 250 S CA 1.007 59.366 58.200 0.266 0.000 0.944 250 S CB -0.456 62.833 63.200 0.148 0.000 0.762 250 S HN 0.565 nan 8.310 nan 0.000 0.526 251 D N 0.202 120.653 120.400 0.084 0.000 2.863 251 D HA 0.178 4.812 4.640 -0.010 0.000 0.323 251 D C 0.206 176.505 176.300 -0.000 0.000 1.286 251 D CA -0.831 53.139 54.000 -0.051 0.000 0.921 251 D CB -0.676 40.120 40.800 -0.006 0.000 1.024 251 D HN 0.524 nan 8.370 nan 0.000 0.505 252 Y N -1.108 119.237 120.300 0.076 0.000 2.457 252 Y HA 0.239 4.783 4.550 -0.010 0.000 0.263 252 Y C 0.718 176.594 175.900 -0.039 0.000 1.164 252 Y CA -0.222 57.890 58.100 0.021 0.000 1.274 252 Y CB 0.092 38.597 38.460 0.076 0.000 1.097 252 Y HN 0.056 nan 8.280 nan 0.000 0.523 253 D N -0.673 119.460 120.400 -0.444 0.000 2.469 253 D HA 0.087 4.721 4.640 -0.010 0.000 0.213 253 D C 0.049 176.211 176.300 -0.229 0.000 1.135 253 D CA -0.055 53.756 54.000 -0.315 0.000 0.834 253 D CB -0.039 40.486 40.800 -0.458 0.000 1.009 253 D HN 0.449 nan 8.370 nan 0.000 0.507 254 Q N 0.242 119.921 119.800 -0.201 0.000 2.240 254 Q HA 0.587 4.921 4.340 -0.010 0.000 0.260 254 Q C -0.053 175.885 176.000 -0.103 0.000 1.018 254 Q CA -1.194 54.519 55.803 -0.151 0.000 0.898 254 Q CB 2.928 31.583 28.738 -0.139 0.000 1.301 254 Q HN 0.093 nan 8.270 nan 0.000 0.469 255 V N -1.839 118.027 119.914 -0.080 0.000 3.096 255 V HA 0.550 4.664 4.120 -0.010 0.000 0.319 255 V C -0.071 176.011 176.094 -0.021 0.000 1.103 255 V CA -1.197 61.072 62.300 -0.051 0.000 1.016 255 V CB 0.798 32.596 31.823 -0.042 0.000 1.090 255 V HN 0.630 nan 8.190 nan 0.000 0.449 256 L N 1.776 122.998 121.223 -0.003 0.000 2.476 256 L HA 0.230 4.564 4.340 -0.010 0.000 0.264 256 L C 1.501 178.380 176.870 0.016 0.000 1.224 256 L CA 0.008 54.857 54.840 0.016 0.000 0.821 256 L CB 0.829 42.904 42.059 0.027 0.000 1.101 256 L HN 1.012 nan 8.230 nan 0.000 0.488 257 M N -1.101 118.514 119.600 0.024 0.000 2.465 257 M HA 0.052 4.526 4.480 -0.010 0.000 0.249 257 M C 1.287 177.604 176.300 0.028 0.000 1.130 257 M CA 0.664 55.981 55.300 0.028 0.000 1.067 257 M CB 0.083 32.703 32.600 0.033 0.000 1.394 257 M HN 0.501 nan 8.290 nan 0.000 0.483 258 E N 1.514 121.730 120.200 0.026 0.000 2.230 258 E HA -0.016 4.328 4.350 -0.010 0.000 0.192 258 E C -0.409 176.204 176.600 0.022 0.000 0.987 258 E CA 0.767 57.181 56.400 0.023 0.000 0.841 258 E CB -0.304 29.409 29.700 0.021 0.000 0.783 258 E HN 0.787 nan 8.360 nan 0.000 0.481 259 D N 0.457 120.870 120.400 0.022 0.000 2.470 259 D HA 0.116 4.750 4.640 -0.010 0.000 0.233 259 D C -0.267 176.043 176.300 0.017 0.000 1.372 259 D CA -0.649 53.363 54.000 0.020 0.000 0.994 259 D CB 0.932 41.744 40.800 0.020 0.000 1.377 259 D HN -0.235 nan 8.370 nan 0.000 0.586 260 R N 2.064 122.575 120.500 0.018 0.000 4.806 260 R HA -0.022 4.312 4.340 -0.010 0.000 0.194 260 R C -0.081 176.223 176.300 0.007 0.000 2.211 260 R CA 0.292 56.401 56.100 0.015 0.000 1.801 260 R CB -0.918 29.396 30.300 0.024 0.000 1.251 260 R HN 0.642 nan 8.270 nan 0.000 0.747 261 Q N -1.652 118.150 119.800 0.003 0.000 2.855 261 Q HA 0.252 4.585 4.340 -0.010 0.000 0.297 261 Q C -1.013 174.984 176.000 -0.006 0.000 0.740 261 Q CA -0.348 55.453 55.803 -0.003 0.000 1.027 261 Q CB 0.998 29.741 28.738 0.007 0.000 1.482 261 Q HN -0.130 nan 8.270 nan 0.000 0.373 262 T N 0.685 115.227 114.554 -0.020 0.000 3.435 262 T HA 0.203 4.547 4.350 -0.010 0.000 0.344 262 T C -1.268 173.396 174.700 -0.059 0.000 1.211 262 T CA -0.711 61.377 62.100 -0.020 0.000 1.104 262 T CB 1.321 70.204 68.868 0.026 0.000 1.196 262 T HN 0.353 nan 8.240 nan 0.000 0.471 263 N N 2.365 120.963 118.700 -0.168 0.000 2.454 263 N HA 0.069 4.803 4.740 -0.010 0.000 0.260 263 N C 1.423 176.908 175.510 -0.041 0.000 1.218 263 N CA 0.123 53.035 53.050 -0.230 0.000 0.904 263 N CB 0.777 38.842 38.487 -0.704 0.000 1.065 263 N HN 0.543 nan 8.380 nan 0.000 0.462 264 R N 2.727 123.223 120.500 -0.008 0.000 2.082 264 R HA -0.201 4.133 4.340 -0.010 0.000 0.234 264 R C 1.892 178.279 176.300 0.145 0.000 1.136 264 R CA 1.502 57.642 56.100 0.066 0.000 0.935 264 R CB -0.433 29.896 30.300 0.047 0.000 0.842 264 R HN 0.574 nan 8.270 nan 0.000 0.430 265 M N 0.598 120.294 119.600 0.160 0.000 2.143 265 M HA -0.199 4.275 4.480 -0.010 0.000 0.258 265 M C 1.729 178.205 176.300 0.294 0.000 1.071 265 M CA 1.819 57.271 55.300 0.254 0.000 1.088 265 M CB -0.349 32.397 32.600 0.242 0.000 1.360 265 M HN 0.136 nan 8.290 nan 0.000 0.404 266 H N -0.194 118.910 119.070 0.058 0.000 2.387 266 H HA -0.047 4.503 4.556 -0.010 0.000 0.299 266 H C 2.140 177.529 175.328 0.103 0.000 1.090 266 H CA 1.700 57.778 56.048 0.049 0.000 1.332 266 H CB -0.220 29.557 29.762 0.025 0.000 1.386 266 H HN 0.445 nan 8.280 nan 0.000 0.516 267 E N -0.227 120.128 120.200 0.258 0.000 2.072 267 E HA -0.097 4.247 4.350 -0.010 0.000 0.190 267 E C 2.415 179.192 176.600 0.295 0.000 0.982 267 E CA 0.573 57.108 56.400 0.224 0.000 0.803 267 E CB -0.053 29.752 29.700 0.175 0.000 0.755 267 E HN 0.241 nan 8.360 nan 0.000 0.453 268 S N 0.280 116.190 115.700 0.351 0.000 2.359 268 S HA -0.152 4.312 4.470 -0.010 0.000 0.224 268 S C 2.025 177.028 174.600 0.672 0.000 1.035 268 S CA 1.339 59.854 58.200 0.525 0.000 1.018 268 S CB -0.087 63.426 63.200 0.520 0.000 0.876 268 S HN 0.210 nan 8.310 nan 0.000 0.448 269 M N 0.259 120.137 119.600 0.464 0.000 2.117 269 M HA -0.118 4.356 4.480 -0.010 0.000 0.262 269 M C 2.148 178.599 176.300 0.253 0.000 1.065 269 M CA 1.486 56.944 55.300 0.264 0.000 1.114 269 M CB -0.282 32.228 32.600 -0.149 0.000 1.361 269 M HN 0.139 nan 8.290 nan 0.000 0.408 270 K N 0.132 120.657 120.400 0.209 0.000 2.097 270 K HA -0.126 4.187 4.320 -0.010 0.000 0.205 270 K C 1.790 178.516 176.600 0.211 0.000 1.050 270 K CA 1.000 57.385 56.287 0.164 0.000 0.938 270 K CB -0.223 32.362 32.500 0.141 0.000 0.718 270 K HN 0.116 nan 8.250 nan 0.000 0.442 271 L N 0.069 121.483 121.223 0.319 0.000 2.093 271 L HA -0.064 4.270 4.340 -0.010 0.000 0.208 271 L C 1.877 178.932 176.870 0.309 0.000 1.085 271 L CA 1.423 56.499 54.840 0.395 0.000 0.755 271 L CB -0.347 42.061 42.059 0.582 0.000 0.904 271 L HN 0.086 nan 8.230 nan 0.000 0.435 272 F N 0.306 120.235 119.950 -0.036 0.000 2.206 272 F HA -0.135 4.386 4.527 -0.010 0.000 0.298 272 F C 2.163 177.850 175.800 -0.189 0.000 1.090 272 F CA 1.647 59.327 58.000 -0.532 0.000 1.323 272 F CB -0.449 38.259 39.000 -0.486 0.000 1.028 272 F HN 0.290 nan 8.300 nan 0.000 0.492 273 D N -1.219 119.126 120.400 -0.092 0.000 2.264 273 D HA -0.152 4.482 4.640 -0.010 0.000 0.208 273 D C 2.219 178.460 176.300 -0.099 0.000 0.966 273 D CA 1.220 55.128 54.000 -0.154 0.000 0.864 273 D CB -0.045 40.739 40.800 -0.027 0.000 0.933 273 D HN 0.228 nan 8.370 nan 0.000 0.499 274 S N -1.417 114.282 115.700 -0.001 0.000 2.470 274 S HA 0.127 4.591 4.470 -0.010 0.000 0.222 274 S C 1.764 176.440 174.600 0.126 0.000 1.024 274 S CA 0.041 58.295 58.200 0.091 0.000 0.931 274 S CB -0.014 63.292 63.200 0.177 0.000 0.791 274 S HN 0.254 nan 8.310 nan 0.000 0.513 275 I N 0.506 121.115 120.570 0.065 0.000 2.270 275 I HA -0.072 4.092 4.170 -0.010 0.000 0.239 275 I C 2.615 178.745 176.117 0.022 0.000 1.080 275 I CA 0.681 62.053 61.300 0.120 0.000 1.383 275 I CB -0.504 37.517 38.000 0.035 0.000 1.097 275 I HN 0.422 nan 8.210 nan 0.000 0.420 276 C N 1.878 120.978 119.300 -0.333 0.000 2.403 276 C HA -0.165 4.289 4.460 -0.010 0.000 0.282 276 C C 2.009 176.900 174.990 -0.164 0.000 1.297 276 C CA 1.447 60.225 59.018 -0.399 0.000 1.785 276 C CB -1.403 25.744 27.740 -0.987 0.000 1.963 276 C HN 0.486 nan 8.230 nan 0.000 0.507 277 N N 1.104 119.738 118.700 -0.109 0.000 2.251 277 N HA 0.141 4.875 4.740 -0.010 0.000 0.217 277 N C -0.420 175.110 175.510 0.034 0.000 1.124 277 N CA 0.070 53.097 53.050 -0.039 0.000 0.843 277 N CB -0.514 37.939 38.487 -0.056 0.000 1.024 277 N HN 0.544 nan 8.380 nan 0.000 0.501 278 N N 1.404 120.171 118.700 0.111 0.000 2.488 278 N HA 0.046 4.779 4.740 -0.010 0.000 0.274 278 N C 1.000 176.489 175.510 -0.035 0.000 1.111 278 N CA -0.047 53.053 53.050 0.082 0.000 0.974 278 N CB 0.880 39.426 38.487 0.097 0.000 1.089 278 N HN -0.132 nan 8.380 nan 0.000 0.465 279 K N 2.515 122.876 120.400 -0.064 0.000 2.281 279 K HA -0.156 4.158 4.320 -0.010 0.000 0.203 279 K C 1.311 177.743 176.600 -0.281 0.000 1.046 279 K CA 0.953 57.139 56.287 -0.168 0.000 0.938 279 K CB -0.043 32.323 32.500 -0.223 0.000 0.737 279 K HN 0.645 nan 8.250 nan 0.000 0.458 280 W N -0.197 120.852 121.300 -0.418 0.000 2.519 280 W HA -0.049 4.605 4.660 -0.010 0.000 0.266 280 W C 0.690 176.865 176.519 -0.573 0.000 1.253 280 W CA 0.225 57.224 57.345 -0.577 0.000 1.274 280 W CB -0.040 28.895 29.460 -0.876 0.000 1.114 280 W HN -0.081 nan 8.180 nan 0.000 0.596 281 F N -0.249 119.772 119.950 0.118 0.000 2.850 281 F HA 0.204 4.725 4.527 -0.010 0.000 0.306 281 F C 1.683 177.477 175.800 -0.009 0.000 1.162 281 F CA -0.492 57.518 58.000 0.016 0.000 1.327 281 F CB -1.360 37.607 39.000 -0.055 0.000 0.953 281 F HN -0.233 nan 8.300 nan 0.000 0.507 282 T N -3.448 111.158 114.554 0.086 0.000 2.867 282 T HA -0.119 4.224 4.350 -0.010 0.000 0.268 282 T C 1.068 175.798 174.700 0.049 0.000 1.057 282 T CA 1.365 63.490 62.100 0.041 0.000 1.136 282 T CB 0.025 68.885 68.868 -0.014 0.000 0.874 282 T HN 0.156 nan 8.240 nan 0.000 0.466 283 D N 1.383 121.820 120.400 0.061 0.000 2.501 283 D HA 0.166 4.800 4.640 -0.010 0.000 0.226 283 D C -0.366 175.975 176.300 0.069 0.000 1.198 283 D CA 0.081 54.112 54.000 0.051 0.000 0.830 283 D CB 0.623 41.440 40.800 0.029 0.000 1.014 283 D HN 0.333 nan 8.370 nan 0.000 0.496 284 T N 0.605 115.221 114.554 0.103 0.000 2.767 284 T HA 0.220 4.564 4.350 -0.010 0.000 0.284 284 T C 0.385 175.119 174.700 0.057 0.000 0.973 284 T CA -0.454 61.695 62.100 0.083 0.000 0.996 284 T CB 1.712 70.658 68.868 0.131 0.000 0.927 284 T HN -0.181 nan 8.240 nan 0.000 0.456 285 S N 3.486 119.207 115.700 0.036 0.000 2.509 285 S HA 0.179 4.643 4.470 -0.010 0.000 0.287 285 S C 0.279 174.911 174.600 0.053 0.000 1.248 285 S CA -0.374 57.871 58.200 0.075 0.000 1.089 285 S CB -0.368 62.815 63.200 -0.028 0.000 0.900 285 S HN 0.511 nan 8.310 nan 0.000 0.496 286 I N 4.522 125.176 120.570 0.140 0.000 2.330 286 I HA 0.316 4.480 4.170 -0.010 0.000 0.286 286 I C -0.423 175.804 176.117 0.184 0.000 1.025 286 I CA -0.432 60.915 61.300 0.079 0.000 1.197 286 I CB 0.545 38.568 38.000 0.039 0.000 1.358 286 I HN 0.478 nan 8.210 nan 0.000 0.467 287 I N 6.876 127.483 120.570 0.063 0.000 2.396 287 I HA 0.314 4.478 4.170 -0.010 0.000 0.292 287 I C -0.374 175.706 176.117 -0.060 0.000 0.999 287 I CA -0.475 60.853 61.300 0.046 0.000 1.310 287 I CB 1.488 39.399 38.000 -0.149 0.000 1.404 287 I HN 0.417 nan 8.210 nan 0.000 0.496 288 L N 6.544 127.776 121.223 0.015 0.000 2.325 288 L HA 0.562 4.896 4.340 -0.010 0.000 0.281 288 L C -1.481 175.454 176.870 0.108 0.000 1.004 288 L CA -0.098 54.687 54.840 -0.091 0.000 0.823 288 L CB 0.722 42.608 42.059 -0.288 0.000 1.236 288 L HN 0.269 nan 8.230 nan 0.000 0.415 289 F N 6.058 125.884 119.950 -0.207 0.000 2.361 289 F HA 0.400 4.921 4.527 -0.010 0.000 0.364 289 F C -0.143 175.503 175.800 -0.256 0.000 1.117 289 F CA -1.047 56.840 58.000 -0.188 0.000 1.071 289 F CB 1.373 40.243 39.000 -0.216 0.000 1.188 289 F HN 0.290 nan 8.300 nan 0.000 0.464 290 L N 4.592 125.699 121.223 -0.193 0.000 2.356 290 L HA 0.211 4.545 4.340 -0.010 0.000 0.282 290 L C 0.315 177.106 176.870 -0.131 0.000 1.132 290 L CA -0.305 54.339 54.840 -0.326 0.000 0.923 290 L CB -0.185 41.422 42.059 -0.754 0.000 1.278 290 L HN 0.468 nan 8.230 nan 0.000 0.436 291 N N 3.166 121.867 118.700 0.003 0.000 2.434 291 N HA 0.231 4.965 4.740 -0.010 0.000 0.266 291 N C -0.126 175.445 175.510 0.101 0.000 1.223 291 N CA -0.285 52.824 53.050 0.098 0.000 0.972 291 N CB 0.671 39.285 38.487 0.211 0.000 1.207 291 N HN 0.302 nan 8.380 nan 0.000 0.525 292 K N -0.291 120.173 120.400 0.107 0.000 3.203 292 K HA -0.186 4.128 4.320 -0.010 0.000 0.270 292 K C 0.292 177.018 176.600 0.210 0.000 1.132 292 K CA 0.734 57.094 56.287 0.123 0.000 0.794 292 K CB -1.330 31.246 32.500 0.126 0.000 1.270 292 K HN 0.802 nan 8.250 nan 0.000 0.491 293 K N 0.078 120.612 120.400 0.222 0.000 2.228 293 K HA -0.122 4.192 4.320 -0.010 0.000 0.202 293 K C 1.347 178.111 176.600 0.273 0.000 1.051 293 K CA 1.582 58.084 56.287 0.358 0.000 0.960 293 K CB 0.056 32.802 32.500 0.409 0.000 0.743 293 K HN 0.306 nan 8.250 nan 0.000 0.458 294 D N 2.114 122.595 120.400 0.135 0.000 2.117 294 D HA -0.200 4.434 4.640 -0.010 0.000 0.198 294 D C 2.062 178.411 176.300 0.081 0.000 0.982 294 D CA 0.992 55.023 54.000 0.051 0.000 0.828 294 D CB -0.442 40.359 40.800 0.002 0.000 0.967 294 D HN 0.318 nan 8.370 nan 0.000 0.464 295 L N -0.863 120.434 121.223 0.123 0.000 2.217 295 L HA -0.014 4.320 4.340 -0.010 0.000 0.211 295 L C 2.518 179.504 176.870 0.193 0.000 1.107 295 L CA 0.552 55.468 54.840 0.126 0.000 0.783 295 L CB -0.393 41.734 42.059 0.113 0.000 0.919 295 L HN -0.053 nan 8.230 nan 0.000 0.442 296 F N 1.071 121.118 119.950 0.161 0.000 2.149 296 F HA -0.156 4.365 4.527 -0.010 0.000 0.294 296 F C 2.456 178.404 175.800 0.245 0.000 1.095 296 F CA 1.444 59.597 58.000 0.254 0.000 1.276 296 F CB -0.047 39.150 39.000 0.328 0.000 1.023 296 F HN -0.013 nan 8.300 nan 0.000 0.480 297 E N 0.057 120.410 120.200 0.255 0.000 2.219 297 E HA -0.304 4.040 4.350 -0.010 0.000 0.198 297 E C 1.860 178.414 176.600 -0.077 0.000 0.998 297 E CA 1.574 57.992 56.400 0.030 0.000 0.818 297 E CB -0.177 29.365 29.700 -0.264 0.000 0.741 297 E HN 0.652 nan 8.360 nan 0.000 0.477 298 E N -0.703 119.469 120.200 -0.047 0.000 2.476 298 E HA -0.065 4.279 4.350 -0.010 0.000 0.199 298 E C 1.592 178.164 176.600 -0.046 0.000 1.021 298 E CA 0.082 56.458 56.400 -0.040 0.000 0.907 298 E CB 0.292 29.987 29.700 -0.009 0.000 0.974 298 E HN -0.079 nan 8.360 nan 0.000 0.489 299 K N 0.703 121.055 120.400 -0.079 0.000 2.067 299 K HA -0.047 4.267 4.320 -0.010 0.000 0.203 299 K C 1.834 178.394 176.600 -0.067 0.000 1.048 299 K CA 1.359 57.616 56.287 -0.049 0.000 0.954 299 K CB -0.188 32.328 32.500 0.028 0.000 0.737 299 K HN 0.149 nan 8.250 nan 0.000 0.444 300 I N 0.442 120.856 120.570 -0.260 0.000 2.194 300 I HA -0.258 3.906 4.170 -0.010 0.000 0.246 300 I C 1.805 177.882 176.117 -0.068 0.000 1.093 300 I CA 1.545 62.722 61.300 -0.206 0.000 1.355 300 I CB -0.725 37.044 38.000 -0.385 0.000 1.046 300 I HN 0.009 nan 8.210 nan 0.000 0.413 301 K N 1.522 121.883 120.400 -0.065 0.000 2.015 301 K HA -0.271 4.043 4.320 -0.010 0.000 0.216 301 K C 2.146 178.744 176.600 -0.002 0.000 1.052 301 K CA 2.707 58.981 56.287 -0.022 0.000 0.937 301 K CB -0.336 32.152 32.500 -0.020 0.000 0.719 301 K HN 0.670 nan 8.250 nan 0.000 0.446 302 K N -0.259 120.140 120.400 -0.001 0.000 2.056 302 K HA 0.059 4.373 4.320 -0.010 0.000 0.205 302 K C 1.205 177.818 176.600 0.023 0.000 1.035 302 K CA 0.524 56.816 56.287 0.008 0.000 0.955 302 K CB -0.265 32.236 32.500 0.002 0.000 0.769 302 K HN -0.143 nan 8.250 nan 0.000 0.447 303 S N 2.889 118.609 115.700 0.032 0.000 2.545 303 S HA 0.254 4.718 4.470 -0.010 0.000 0.275 303 S C -2.276 172.403 174.600 0.132 0.000 1.299 303 S CA -1.897 56.339 58.200 0.060 0.000 1.048 303 S CB 0.670 63.884 63.200 0.023 0.000 0.938 303 S HN 0.160 nan 8.310 nan 0.000 0.496 304 P HA 0.112 nan 4.420 nan 0.000 0.274 304 P C 0.356 177.791 177.300 0.227 0.000 1.246 304 P CA -0.495 62.692 63.100 0.145 0.000 0.795 304 P CB 0.632 32.399 31.700 0.111 0.000 1.006 305 L N 1.432 122.722 121.223 0.111 0.000 2.585 305 L HA 0.062 4.396 4.340 -0.010 0.000 0.226 305 L C 2.000 178.935 176.870 0.109 0.000 1.113 305 L CA 1.536 56.356 54.840 -0.033 0.000 0.876 305 L CB -1.460 40.426 42.059 -0.287 0.000 1.072 305 L HN 0.439 nan 8.230 nan 0.000 0.468 306 T N -3.148 111.510 114.554 0.173 0.000 3.051 306 T HA -0.071 4.273 4.350 -0.010 0.000 0.269 306 T C 1.685 176.471 174.700 0.144 0.000 1.127 306 T CA 1.139 63.352 62.100 0.188 0.000 1.107 306 T CB -0.798 68.164 68.868 0.157 0.000 0.898 306 T HN 0.420 nan 8.240 nan 0.000 0.517 307 I N -0.130 120.527 120.570 0.144 0.000 3.241 307 I HA 0.071 4.235 4.170 -0.010 0.000 0.280 307 I C 2.330 178.477 176.117 0.050 0.000 1.320 307 I CA 0.214 61.574 61.300 0.100 0.000 1.413 307 I CB -0.388 37.677 38.000 0.109 0.000 1.060 307 I HN 0.477 nan 8.210 nan 0.000 0.500 308 C N -0.727 118.589 119.300 0.027 0.000 3.685 308 C HA 0.199 4.653 4.460 -0.010 0.000 0.513 308 C C 0.079 174.915 174.990 -0.257 0.000 1.448 308 C CA -0.135 58.786 59.018 -0.162 0.000 2.275 308 C CB 0.242 27.810 27.740 -0.288 0.000 3.373 308 C HN 0.363 nan 8.230 nan 0.000 0.627 309 Y N 1.282 121.709 120.300 0.212 0.000 2.787 309 Y HA 0.368 4.912 4.550 -0.010 0.000 0.352 309 Y C -1.985 174.029 175.900 0.190 0.000 1.027 309 Y CA -2.347 55.884 58.100 0.218 0.000 1.219 309 Y CB 0.158 38.787 38.460 0.281 0.000 1.110 309 Y HN 0.109 nan 8.280 nan 0.000 0.614 310 P HA -0.217 nan 4.420 nan 0.000 0.221 310 P C 1.180 178.586 177.300 0.176 0.000 1.141 310 P CA 1.592 64.802 63.100 0.184 0.000 0.794 310 P CB 0.430 32.216 31.700 0.143 0.000 0.764 311 E N -1.772 118.562 120.200 0.223 0.000 2.472 311 E HA -0.087 4.257 4.350 -0.010 0.000 0.196 311 E C 0.221 176.914 176.600 0.156 0.000 1.033 311 E CA -0.269 56.234 56.400 0.171 0.000 0.886 311 E CB -1.013 28.790 29.700 0.172 0.000 0.944 311 E HN 0.271 nan 8.360 nan 0.000 0.492 312 Y N 2.172 122.489 120.300 0.030 0.000 2.713 312 Y HA 0.254 4.798 4.550 -0.010 0.000 0.341 312 Y C 1.082 176.895 175.900 -0.144 0.000 1.167 312 Y CA 0.074 58.044 58.100 -0.217 0.000 1.503 312 Y CB 0.698 38.969 38.460 -0.315 0.000 1.199 312 Y HN 0.068 nan 8.280 nan 0.000 0.525 313 A N 5.011 127.510 122.820 -0.535 0.000 2.303 313 A HA 0.321 4.635 4.320 -0.010 0.000 0.217 313 A C 1.479 178.680 177.584 -0.639 0.000 1.205 313 A CA 0.385 52.166 52.037 -0.426 0.000 0.875 313 A CB -0.687 18.180 19.000 -0.223 0.000 0.910 313 A HN 0.902 nan 8.150 nan 0.000 0.501 314 G N 0.352 108.381 108.800 -1.285 0.000 2.466 314 G HA2 0.347 4.301 3.960 -0.010 0.000 0.279 314 G HA3 0.347 4.301 3.960 -0.010 0.000 0.279 314 G C 0.472 175.006 174.900 -0.610 0.000 1.410 314 G CA 0.526 45.029 45.100 -0.996 0.000 1.065 314 G HN 0.790 nan 8.290 nan 0.000 0.547 315 S N -1.440 114.136 115.700 -0.207 0.000 2.718 315 S HA 0.358 4.822 4.470 -0.010 0.000 0.300 315 S C 0.024 174.731 174.600 0.178 0.000 1.117 315 S CA -0.969 57.228 58.200 -0.005 0.000 1.002 315 S CB 1.680 64.879 63.200 -0.000 0.000 1.092 315 S HN 0.429 nan 8.310 nan 0.000 0.542 316 N N 1.698 120.471 118.700 0.123 0.000 3.091 316 N HA 0.186 4.919 4.740 -0.010 0.000 0.301 316 N C -0.717 174.837 175.510 0.074 0.000 1.325 316 N CA 0.137 53.252 53.050 0.109 0.000 1.143 316 N CB 0.034 38.561 38.487 0.067 0.000 1.450 316 N HN 0.547 nan 8.380 nan 0.000 0.542 317 T N -0.174 114.444 114.554 0.106 0.000 2.895 317 T HA 0.096 4.439 4.350 -0.010 0.000 0.283 317 T C 1.124 175.918 174.700 0.157 0.000 1.014 317 T CA -0.528 61.638 62.100 0.110 0.000 1.037 317 T CB 1.716 70.643 68.868 0.098 0.000 1.006 317 T HN 0.263 nan 8.240 nan 0.000 0.468 318 Y N 2.120 122.469 120.300 0.082 0.000 2.114 318 Y HA -0.153 4.391 4.550 -0.010 0.000 0.284 318 Y C 2.389 178.411 175.900 0.202 0.000 1.143 318 Y CA 1.970 60.186 58.100 0.194 0.000 1.135 318 Y CB -0.098 38.440 38.460 0.130 0.000 0.980 318 Y HN 0.691 nan 8.280 nan 0.000 0.499 319 E N 0.621 120.807 120.200 -0.024 0.000 2.051 319 E HA -0.235 4.109 4.350 -0.010 0.000 0.192 319 E C 2.266 178.803 176.600 -0.105 0.000 0.991 319 E CA 1.939 58.244 56.400 -0.159 0.000 0.799 319 E CB -0.398 29.306 29.700 0.007 0.000 0.748 319 E HN 0.685 nan 8.360 nan 0.000 0.449 320 E N -0.982 119.228 120.200 0.017 0.000 2.107 320 E HA -0.122 4.222 4.350 -0.010 0.000 0.191 320 E C 1.850 178.535 176.600 0.142 0.000 0.982 320 E CA 0.904 57.352 56.400 0.081 0.000 0.809 320 E CB -0.148 29.617 29.700 0.108 0.000 0.756 320 E HN 0.298 nan 8.360 nan 0.000 0.459 321 A N 1.075 123.977 122.820 0.137 0.000 1.872 321 A HA 0.028 4.342 4.320 -0.010 0.000 0.214 321 A C 2.379 180.005 177.584 0.071 0.000 1.187 321 A CA 1.400 53.490 52.037 0.088 0.000 0.614 321 A CB -0.696 18.396 19.000 0.152 0.000 0.826 321 A HN 0.373 nan 8.150 nan 0.000 0.442 322 A N 0.029 122.846 122.820 -0.006 0.000 1.940 322 A HA 0.118 4.432 4.320 -0.010 0.000 0.219 322 A C 2.441 180.060 177.584 0.058 0.000 1.176 322 A CA 2.128 54.086 52.037 -0.130 0.000 0.631 322 A CB -0.943 17.802 19.000 -0.425 0.000 0.814 322 A HN 1.074 nan 8.150 nan 0.000 0.446 323 A N -2.004 120.824 122.820 0.013 0.000 2.015 323 A HA -0.025 4.289 4.320 -0.010 0.000 0.219 323 A C 2.057 179.704 177.584 0.106 0.000 1.163 323 A CA 1.505 53.584 52.037 0.071 0.000 0.646 323 A CB -0.630 18.386 19.000 0.027 0.000 0.806 323 A HN 0.705 nan 8.150 nan 0.000 0.448 324 Y N 0.458 120.741 120.300 -0.029 0.000 2.184 324 Y HA -0.099 4.445 4.550 -0.010 0.000 0.290 324 Y C 1.958 177.761 175.900 -0.161 0.000 1.129 324 Y CA 1.594 59.646 58.100 -0.080 0.000 1.144 324 Y CB -0.228 38.162 38.460 -0.116 0.000 0.995 324 Y HN 0.250 nan 8.280 nan 0.000 0.513 325 I N 0.341 120.866 120.570 -0.075 0.000 2.208 325 I HA -0.360 3.804 4.170 -0.010 0.000 0.245 325 I C 2.567 178.693 176.117 0.016 0.000 1.097 325 I CA 1.879 63.125 61.300 -0.091 0.000 1.363 325 I CB -0.555 37.480 38.000 0.058 0.000 1.051 325 I HN 0.336 nan 8.210 nan 0.000 0.413 326 Q N 0.013 119.844 119.800 0.051 0.000 2.226 326 Q HA -0.254 4.079 4.340 -0.010 0.000 0.204 326 Q C 2.402 178.425 176.000 0.039 0.000 0.975 326 Q CA 1.692 57.536 55.803 0.068 0.000 0.866 326 Q CB -0.071 28.724 28.738 0.096 0.000 0.915 326 Q HN 0.578 nan 8.270 nan 0.000 0.440 327 C N 0.468 119.728 119.300 -0.066 0.000 2.485 327 C HA 0.014 4.468 4.460 -0.010 0.000 0.278 327 C C 2.467 177.349 174.990 -0.180 0.000 1.356 327 C CA 0.132 59.085 59.018 -0.109 0.000 1.747 327 C CB -0.361 27.288 27.740 -0.151 0.000 2.001 327 C HN 0.560 nan 8.230 nan 0.000 0.501 328 Q N -0.136 119.466 119.800 -0.330 0.000 2.135 328 Q HA -0.140 4.194 4.340 -0.010 0.000 0.204 328 Q C 1.748 177.569 176.000 -0.297 0.000 0.981 328 Q CA 1.762 57.310 55.803 -0.425 0.000 0.856 328 Q CB -0.460 27.920 28.738 -0.597 0.000 0.902 328 Q HN 0.700 nan 8.270 nan 0.000 0.425 329 F N 0.985 120.894 119.950 -0.068 0.000 2.123 329 F HA -0.012 4.508 4.527 -0.010 0.000 0.289 329 F C 2.271 178.155 175.800 0.140 0.000 1.099 329 F CA 0.764 58.793 58.000 0.047 0.000 1.234 329 F CB -0.351 38.580 39.000 -0.115 0.000 1.034 329 F HN 0.062 nan 8.300 nan 0.000 0.479 330 E N -0.121 120.233 120.200 0.257 0.000 2.333 330 E HA -0.268 4.076 4.350 -0.010 0.000 0.200 330 E C 1.170 177.818 176.600 0.079 0.000 1.010 330 E CA 1.400 57.900 56.400 0.167 0.000 0.841 330 E CB -0.321 29.422 29.700 0.071 0.000 0.757 330 E HN 0.388 nan 8.360 nan 0.000 0.508 331 D N 0.316 120.738 120.400 0.036 0.000 2.277 331 D HA -0.043 4.591 4.640 -0.010 0.000 0.208 331 D C 1.584 177.876 176.300 -0.014 0.000 0.962 331 D CA 0.399 54.389 54.000 -0.015 0.000 0.865 331 D CB 0.129 40.891 40.800 -0.064 0.000 0.939 331 D HN 0.094 nan 8.370 nan 0.000 0.510 332 L N 0.085 121.318 121.223 0.017 0.000 2.551 332 L HA -0.019 4.315 4.340 -0.010 0.000 0.228 332 L C 0.900 177.729 176.870 -0.069 0.000 1.153 332 L CA 0.027 54.856 54.840 -0.019 0.000 0.851 332 L CB -0.511 41.560 42.059 0.020 0.000 0.959 332 L HN 0.001 nan 8.230 nan 0.000 0.451 333 N N 1.325 119.993 118.700 -0.052 0.000 2.406 333 N HA -0.016 4.718 4.740 -0.010 0.000 0.265 333 N C 0.740 176.213 175.510 -0.062 0.000 1.203 333 N CA 0.419 53.419 53.050 -0.082 0.000 0.945 333 N CB 0.864 39.320 38.487 -0.052 0.000 1.165 333 N HN 0.166 nan 8.380 nan 0.000 0.485 334 K N 2.245 122.605 120.400 -0.068 0.000 2.296 334 K HA 0.033 4.347 4.320 -0.010 0.000 0.200 334 K C 0.235 176.809 176.600 -0.042 0.000 1.048 334 K CA 0.669 56.927 56.287 -0.048 0.000 0.966 334 K CB 0.376 32.849 32.500 -0.044 0.000 0.754 334 K HN 0.189 nan 8.250 nan 0.000 0.466 335 R N 1.170 121.641 120.500 -0.048 0.000 3.760 335 R HA 0.130 4.464 4.340 -0.010 0.000 0.310 335 R C 0.190 176.465 176.300 -0.042 0.000 1.414 335 R CA 0.026 56.102 56.100 -0.040 0.000 1.410 335 R CB 0.112 30.389 30.300 -0.038 0.000 1.459 335 R HN 0.014 nan 8.270 nan 0.000 0.663 336 K N -0.258 120.119 120.400 -0.040 0.000 2.360 336 K HA -0.102 4.212 4.320 -0.010 0.000 0.201 336 K C 0.364 176.940 176.600 -0.039 0.000 1.046 336 K CA 1.077 57.340 56.287 -0.041 0.000 0.945 336 K CB 0.328 32.807 32.500 -0.034 0.000 0.750 336 K HN 0.340 nan 8.250 nan 0.000 0.464 337 D N -0.003 120.378 120.400 -0.033 0.000 2.202 337 D HA -0.052 4.582 4.640 -0.010 0.000 0.214 337 D C 1.779 178.062 176.300 -0.028 0.000 0.967 337 D CA 1.294 55.277 54.000 -0.028 0.000 0.871 337 D CB -0.048 40.738 40.800 -0.023 0.000 1.020 337 D HN 0.086 nan 8.370 nan 0.000 0.474 338 T N 0.783 115.321 114.554 -0.027 0.000 2.781 338 T HA -0.043 4.301 4.350 -0.010 0.000 0.252 338 T C 1.115 175.801 174.700 -0.024 0.000 1.039 338 T CA 0.374 62.461 62.100 -0.022 0.000 1.147 338 T CB 0.098 68.955 68.868 -0.019 0.000 0.865 338 T HN -0.107 nan 8.240 nan 0.000 0.423 339 K N 2.595 122.977 120.400 -0.031 0.000 2.368 339 K HA 0.174 4.488 4.320 -0.010 0.000 0.282 339 K C -0.421 176.136 176.600 -0.073 0.000 1.035 339 K CA -0.031 56.234 56.287 -0.036 0.000 0.973 339 K CB 0.535 33.013 32.500 -0.037 0.000 0.957 339 K HN 0.254 nan 8.250 nan 0.000 0.474 340 E N 4.371 124.507 120.200 -0.107 0.000 2.199 340 E HA 0.340 4.684 4.350 -0.010 0.000 0.269 340 E C -1.057 175.316 176.600 -0.378 0.000 0.899 340 E CA -0.692 55.554 56.400 -0.257 0.000 0.772 340 E CB 0.946 30.440 29.700 -0.343 0.000 1.155 340 E HN 0.557 nan 8.360 nan 0.000 0.408 341 I N 4.462 124.818 120.570 -0.356 0.000 2.354 341 I HA 0.212 4.376 4.170 -0.010 0.000 0.292 341 I C -1.031 174.872 176.117 -0.356 0.000 0.989 341 I CA -0.841 60.325 61.300 -0.223 0.000 1.188 341 I CB 0.965 38.969 38.000 0.007 0.000 1.342 341 I HN 0.589 nan 8.210 nan 0.000 0.457 342 Y N 4.360 124.678 120.300 0.031 0.000 2.700 342 Y HA 0.266 4.809 4.550 -0.010 0.000 0.333 342 Y C 0.738 176.657 175.900 0.032 0.000 1.036 342 Y CA -0.638 57.478 58.100 0.026 0.000 1.287 342 Y CB 0.514 39.012 38.460 0.062 0.000 1.132 342 Y HN 0.428 nan 8.280 nan 0.000 0.510 343 T N 3.363 117.944 114.554 0.045 0.000 2.899 343 T HA 0.264 4.608 4.350 -0.010 0.000 0.295 343 T C -0.429 174.223 174.700 -0.080 0.000 1.033 343 T CA -0.177 61.917 62.100 -0.010 0.000 1.084 343 T CB 0.393 69.216 68.868 -0.075 0.000 0.979 343 T HN 0.502 nan 8.240 nan 0.000 0.532 344 H N 0.223 119.328 119.070 0.057 0.000 3.079 344 H HA 0.281 4.831 4.556 -0.010 0.000 0.356 344 H C -1.459 173.773 175.328 -0.160 0.000 1.221 344 H CA -0.740 55.345 56.048 0.061 0.000 1.185 344 H CB 1.214 31.006 29.762 0.050 0.000 1.882 344 H HN 0.507 nan 8.280 nan 0.000 0.543 345 F N 2.220 122.242 119.950 0.119 0.000 2.361 345 F HA 0.284 4.805 4.527 -0.010 0.000 0.364 345 F C 0.838 176.645 175.800 0.011 0.000 1.117 345 F CA -0.326 57.710 58.000 0.060 0.000 1.071 345 F CB 1.362 40.422 39.000 0.101 0.000 1.188 345 F HN 0.333 nan 8.300 nan 0.000 0.464 346 T N -1.017 113.558 114.554 0.036 0.000 2.927 346 T HA 0.501 4.845 4.350 -0.010 0.000 0.286 346 T C -0.955 173.770 174.700 0.041 0.000 1.040 346 T CA -0.948 61.138 62.100 -0.023 0.000 1.010 346 T CB 1.836 70.588 68.868 -0.193 0.000 1.177 346 T HN 0.593 nan 8.240 nan 0.000 0.546 347 C N 1.538 120.826 119.300 -0.019 0.000 3.418 347 C HA 0.729 5.183 4.460 -0.010 0.000 0.238 347 C C 1.819 176.699 174.990 -0.183 0.000 1.205 347 C CA -0.079 58.905 59.018 -0.057 0.000 1.376 347 C CB -1.460 26.256 27.740 -0.040 0.000 1.826 347 C HN 1.121 nan 8.230 nan 0.000 0.513 348 A N 2.574 125.203 122.820 -0.319 0.000 1.971 348 A HA -0.241 4.073 4.320 -0.010 0.000 0.222 348 A C 2.253 179.556 177.584 -0.469 0.000 1.182 348 A CA 3.022 54.639 52.037 -0.699 0.000 0.649 348 A CB -0.823 17.552 19.000 -1.043 0.000 0.818 348 A HN 1.268 nan 8.150 nan 0.000 0.458 349 T N -2.679 111.687 114.554 -0.314 0.000 2.995 349 T HA -0.036 4.308 4.350 -0.010 0.000 0.269 349 T C 0.670 175.230 174.700 -0.233 0.000 1.091 349 T CA 0.814 62.751 62.100 -0.272 0.000 1.128 349 T CB -0.283 68.433 68.868 -0.254 0.000 0.891 349 T HN 0.438 nan 8.240 nan 0.000 0.492 350 D N 1.254 121.534 120.400 -0.201 0.000 2.313 350 D HA 0.193 4.827 4.640 -0.010 0.000 0.239 350 D C 0.713 176.921 176.300 -0.155 0.000 1.142 350 D CA -0.060 53.847 54.000 -0.155 0.000 0.847 350 D CB 1.744 42.476 40.800 -0.115 0.000 1.082 350 D HN 0.076 nan 8.370 nan 0.000 0.480 351 T N 3.971 118.437 114.554 -0.147 0.000 2.643 351 T HA -0.175 4.169 4.350 -0.010 0.000 0.264 351 T C 1.780 176.418 174.700 -0.103 0.000 1.045 351 T CA 1.224 63.237 62.100 -0.145 0.000 1.155 351 T CB 0.074 68.859 68.868 -0.137 0.000 0.863 351 T HN 0.490 nan 8.240 nan 0.000 0.420 352 K N 1.338 121.694 120.400 -0.074 0.000 2.089 352 K HA -0.197 4.117 4.320 -0.010 0.000 0.210 352 K C 2.328 178.936 176.600 0.012 0.000 1.048 352 K CA 1.613 57.880 56.287 -0.033 0.000 0.926 352 K CB -0.340 32.136 32.500 -0.040 0.000 0.714 352 K HN 0.425 nan 8.250 nan 0.000 0.448 353 N N 0.892 119.585 118.700 -0.011 0.000 2.106 353 N HA -0.142 4.592 4.740 -0.010 0.000 0.188 353 N C 1.769 177.315 175.510 0.060 0.000 1.029 353 N CA 1.129 54.201 53.050 0.037 0.000 0.848 353 N CB 0.139 38.620 38.487 -0.010 0.000 1.007 353 N HN -0.039 nan 8.380 nan 0.000 0.423 354 V N 1.318 121.221 119.914 -0.019 0.000 2.407 354 V HA -0.216 3.898 4.120 -0.010 0.000 0.248 354 V C 2.541 178.657 176.094 0.038 0.000 1.055 354 V CA 1.778 64.074 62.300 -0.007 0.000 1.049 354 V CB -0.719 31.034 31.823 -0.116 0.000 0.662 354 V HN 0.453 nan 8.190 nan 0.000 0.455 355 Q N -0.892 118.914 119.800 0.009 0.000 2.172 355 Q HA -0.184 4.150 4.340 -0.010 0.000 0.200 355 Q C 2.072 178.152 176.000 0.134 0.000 0.964 355 Q CA 1.632 57.451 55.803 0.027 0.000 0.855 355 Q CB -0.138 28.588 28.738 -0.020 0.000 0.918 355 Q HN 0.626 nan 8.270 nan 0.000 0.444 356 F N -0.037 119.924 119.950 0.019 0.000 2.098 356 F HA -0.137 4.384 4.527 -0.010 0.000 0.294 356 F C 1.818 177.634 175.800 0.028 0.000 1.107 356 F CA 1.260 59.280 58.000 0.034 0.000 1.234 356 F CB -0.432 38.578 39.000 0.015 0.000 1.002 356 F HN -0.108 nan 8.300 nan 0.000 0.472 357 V N 0.129 120.013 119.914 -0.051 0.000 2.407 357 V HA -0.298 3.816 4.120 -0.010 0.000 0.248 357 V C 2.225 178.240 176.094 -0.132 0.000 1.055 357 V CA 2.000 64.136 62.300 -0.274 0.000 1.049 357 V CB -1.086 30.555 31.823 -0.303 0.000 0.662 357 V HN 0.446 nan 8.190 nan 0.000 0.455 358 F N 0.838 120.744 119.950 -0.074 0.000 2.325 358 F HA -0.083 4.438 4.527 -0.010 0.000 0.299 358 F C 2.107 177.945 175.800 0.064 0.000 1.090 358 F CA 1.452 59.469 58.000 0.029 0.000 1.392 358 F CB -0.190 38.819 39.000 0.016 0.000 1.053 358 F HN 0.176 nan 8.300 nan 0.000 0.521 359 D N -0.049 120.353 120.400 0.003 0.000 2.224 359 D HA -0.058 4.576 4.640 -0.010 0.000 0.205 359 D C 2.146 178.370 176.300 -0.126 0.000 0.965 359 D CA 1.064 55.081 54.000 0.029 0.000 0.852 359 D CB 0.150 40.991 40.800 0.068 0.000 0.947 359 D HN 0.350 nan 8.370 nan 0.000 0.494 360 A N -0.004 122.675 122.820 -0.234 0.000 2.067 360 A HA 0.007 4.321 4.320 -0.010 0.000 0.217 360 A C 2.358 179.872 177.584 -0.116 0.000 1.156 360 A CA 0.447 52.374 52.037 -0.183 0.000 0.683 360 A CB -0.072 18.802 19.000 -0.210 0.000 0.808 360 A HN 0.155 nan 8.150 nan 0.000 0.455 361 V N -0.627 119.186 119.914 -0.169 0.000 2.535 361 V HA -0.131 3.983 4.120 -0.010 0.000 0.246 361 V C 2.622 178.573 176.094 -0.239 0.000 1.045 361 V CA 2.273 64.469 62.300 -0.172 0.000 1.058 361 V CB -0.797 30.937 31.823 -0.149 0.000 0.689 361 V HN 0.553 nan 8.190 nan 0.000 0.461 362 T N -0.471 113.905 114.554 -0.298 0.000 2.821 362 T HA -0.151 4.193 4.350 -0.010 0.000 0.267 362 T C 1.597 176.205 174.700 -0.154 0.000 1.046 362 T CA 1.386 63.371 62.100 -0.192 0.000 1.139 362 T CB -0.298 68.474 68.868 -0.160 0.000 0.871 362 T HN 0.416 nan 8.240 nan 0.000 0.454 363 D N 0.814 121.125 120.400 -0.148 0.000 2.219 363 D HA -0.028 4.606 4.640 -0.010 0.000 0.205 363 D C 2.137 178.357 176.300 -0.133 0.000 0.970 363 D CA 0.523 54.449 54.000 -0.123 0.000 0.851 363 D CB -0.134 40.611 40.800 -0.091 0.000 0.943 363 D HN 0.229 nan 8.370 nan 0.000 0.488 364 V N 1.042 120.848 119.914 -0.180 0.000 2.407 364 V HA -0.143 3.971 4.120 -0.010 0.000 0.245 364 V C 2.507 178.454 176.094 -0.245 0.000 1.041 364 V CA 0.778 62.916 62.300 -0.271 0.000 1.040 364 V CB -0.184 31.327 31.823 -0.519 0.000 0.671 364 V HN 0.158 nan 8.190 nan 0.000 0.455 365 I N -0.206 120.240 120.570 -0.206 0.000 2.264 365 I HA -0.272 3.892 4.170 -0.010 0.000 0.248 365 I C 2.286 178.323 176.117 -0.135 0.000 1.111 365 I CA 1.816 63.024 61.300 -0.154 0.000 1.382 365 I CB -0.324 37.615 38.000 -0.102 0.000 1.060 365 I HN 0.250 nan 8.210 nan 0.000 0.418 366 I N 0.761 121.250 120.570 -0.135 0.000 2.202 366 I HA -0.270 3.894 4.170 -0.010 0.000 0.242 366 I C 2.417 178.476 176.117 -0.097 0.000 1.091 366 I CA 1.509 62.734 61.300 -0.125 0.000 1.368 366 I CB -0.287 37.635 38.000 -0.131 0.000 1.058 366 I HN 0.134 nan 8.210 nan 0.000 0.410 367 K N 0.586 120.933 120.400 -0.088 0.000 2.209 367 K HA -0.126 4.188 4.320 -0.010 0.000 0.204 367 K C 1.231 177.805 176.600 -0.044 0.000 1.048 367 K CA 1.185 57.437 56.287 -0.058 0.000 0.940 367 K CB -0.205 32.269 32.500 -0.044 0.000 0.729 367 K HN 0.240 nan 8.250 nan 0.000 0.451 368 N N 0.194 118.860 118.700 -0.057 0.000 2.383 368 N HA 0.038 4.771 4.740 -0.010 0.000 0.192 368 N C 0.355 175.844 175.510 -0.036 0.000 1.141 368 N CA 0.334 53.366 53.050 -0.030 0.000 0.851 368 N CB 0.406 38.877 38.487 -0.026 0.000 0.976 368 N HN 0.215 nan 8.380 nan 0.000 0.465 369 N N -0.997 117.670 118.700 -0.054 0.000 2.765 369 N HA 0.119 4.853 4.740 -0.010 0.000 0.256 369 N C -0.417 175.058 175.510 -0.058 0.000 0.985 369 N CA 0.067 53.083 53.050 -0.056 0.000 0.980 369 N CB 0.748 39.190 38.487 -0.075 0.000 1.701 369 N HN -0.045 nan 8.380 nan 0.000 0.683 370 L N 2.590 123.769 121.223 -0.072 0.000 2.873 370 L HA 0.309 4.643 4.340 -0.010 0.000 0.236 370 L C 0.758 177.594 176.870 -0.056 0.000 1.375 370 L CA 0.462 55.261 54.840 -0.069 0.000 1.239 370 L CB -1.422 40.584 42.059 -0.088 0.000 1.603 370 L HN 0.056 nan 8.230 nan 0.000 0.430 371 K N 0.000 120.374 120.400 -0.043 0.000 2.780 371 K HA 0.000 4.314 4.320 -0.010 0.000 0.191 371 K CA 0.000 56.267 56.287 -0.034 0.000 0.838 371 K CB 0.000 32.485 32.500 -0.026 0.000 1.064 371 K HN 0.000 nan 8.250 nan 0.000 0.543