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 1llb_1_A DATA FIRST_RESID 4 DATA SEQUENCE APQQINDIVH RTITPLIEQQ KIPGMAVAVI YQGKPYYFTW GYADIAKKQP DATA SEQUENCE VTQQTLFELG SVSKTFTGVL GGDAIARGEI KLSDPTTKYW PELTAKQWNG DATA SEQUENCE ITLLHLATYT AGGLPLQVPD EVKSSSDLLR FYQNWQPAWA PGTQRLYANS DATA SEQUENCE SIGLFGALAV KPSGLSFEQA MQTRVFQPLK LNHTWINVPP AEEKNYAWGY DATA SEQUENCE REGKAVHVSP GALDAEAYGV KSTIEDMARW VQSNLKPLDI NEKTLQQGIQ DATA SEQUENCE LAQSRYWQTG DMYQGLGWEM LDWPVNPDSI INGSDNKIAL AARPVKAITP DATA SEQUENCE PTPAVRASWV HKTGATGGFG SYVAFIPEKE LGIVMLANKN YPNPARVDAA DATA SEQUENCE WQILNALQ 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.521 177.584 -0.105 0.000 1.274 4 A CA 0.000 52.008 52.037 -0.048 0.000 0.836 4 A CB 0.000 18.950 19.000 -0.083 0.000 0.831 5 P HA 0.204 nan 4.420 nan 0.000 0.265 5 P C 0.765 177.990 177.300 -0.125 0.000 1.193 5 P CA 0.044 63.041 63.100 -0.172 0.000 0.765 5 P CB 0.590 32.129 31.700 -0.268 0.000 0.823 6 Q N 1.887 121.648 119.800 -0.065 0.000 2.197 6 Q HA -0.305 4.023 4.340 -0.020 0.000 0.207 6 Q C 1.907 177.879 176.000 -0.047 0.000 0.984 6 Q CA 1.581 57.366 55.803 -0.030 0.000 0.869 6 Q CB -0.038 28.690 28.738 -0.017 0.000 0.906 6 Q HN 0.521 nan 8.270 nan 0.000 0.426 7 Q N 0.022 119.764 119.800 -0.098 0.000 2.050 7 Q HA -0.184 4.144 4.340 -0.020 0.000 0.202 7 Q C 1.995 177.909 176.000 -0.143 0.000 0.980 7 Q CA 1.563 57.296 55.803 -0.116 0.000 0.840 7 Q CB -0.076 28.570 28.738 -0.155 0.000 0.898 7 Q HN 0.533 nan 8.270 nan 0.000 0.424 8 I N 1.114 121.556 120.570 -0.213 0.000 2.202 8 I HA -0.278 3.881 4.170 -0.020 0.000 0.242 8 I C 2.586 178.650 176.117 -0.089 0.000 1.091 8 I CA 1.026 62.200 61.300 -0.210 0.000 1.368 8 I CB -0.705 37.101 38.000 -0.323 0.000 1.058 8 I HN 0.397 nan 8.210 nan 0.000 0.410 9 N N 1.407 120.137 118.700 0.049 0.000 2.018 9 N HA -0.258 4.470 4.740 -0.020 0.000 0.196 9 N C 1.428 177.030 175.510 0.154 0.000 1.043 9 N CA 2.366 55.554 53.050 0.230 0.000 0.856 9 N CB -0.183 38.459 38.487 0.258 0.000 1.042 9 N HN 0.249 nan 8.380 nan 0.000 0.423 10 D N 0.732 121.179 120.400 0.080 0.000 2.104 10 D HA -0.145 4.483 4.640 -0.020 0.000 0.194 10 D C 1.961 178.273 176.300 0.020 0.000 0.994 10 D CA 0.629 54.669 54.000 0.066 0.000 0.830 10 D CB -0.492 40.323 40.800 0.026 0.000 0.959 10 D HN 0.353 nan 8.370 nan 0.000 0.452 11 I N 0.572 121.115 120.570 -0.045 0.000 2.226 11 I HA -0.201 3.957 4.170 -0.020 0.000 0.245 11 I C 2.145 178.200 176.117 -0.104 0.000 1.100 11 I CA 0.920 62.181 61.300 -0.065 0.000 1.374 11 I CB -0.272 37.676 38.000 -0.086 0.000 1.057 11 I HN -0.183 nan 8.210 nan 0.000 0.413 12 V N 0.807 120.588 119.914 -0.221 0.000 2.261 12 V HA -0.311 3.797 4.120 -0.020 0.000 0.246 12 V C 2.611 178.566 176.094 -0.231 0.000 1.047 12 V CA 2.191 64.270 62.300 -0.368 0.000 1.015 12 V CB -1.068 30.168 31.823 -0.979 0.000 0.642 12 V HN 0.472 nan 8.190 nan 0.000 0.446 13 H N 0.311 119.362 119.070 -0.032 0.000 2.353 13 H HA -0.057 4.487 4.556 -0.020 0.000 0.300 13 H C 2.534 177.894 175.328 0.053 0.000 1.090 13 H CA 1.587 57.711 56.048 0.127 0.000 1.327 13 H CB -0.068 29.791 29.762 0.162 0.000 1.383 13 H HN 0.368 nan 8.280 nan 0.000 0.508 14 R N -0.280 120.293 120.500 0.122 0.000 2.237 14 R HA -0.049 4.279 4.340 -0.020 0.000 0.219 14 R C 1.923 178.233 176.300 0.017 0.000 1.080 14 R CA 1.313 57.450 56.100 0.063 0.000 0.995 14 R CB 0.152 30.477 30.300 0.042 0.000 0.875 14 R HN 0.215 nan 8.270 nan 0.000 0.462 15 T N 0.389 114.934 114.554 -0.014 0.000 3.004 15 T HA 0.104 4.442 4.350 -0.020 0.000 0.243 15 T C 1.691 176.337 174.700 -0.090 0.000 1.020 15 T CA 0.332 62.411 62.100 -0.035 0.000 1.145 15 T CB 0.210 69.060 68.868 -0.029 0.000 0.876 15 T HN -0.013 nan 8.240 nan 0.000 0.449 16 I N 2.030 122.502 120.570 -0.163 0.000 2.406 16 I HA -0.058 4.100 4.170 -0.020 0.000 0.249 16 I C 2.553 178.424 176.117 -0.410 0.000 1.122 16 I CA 1.232 62.316 61.300 -0.360 0.000 1.431 16 I CB -1.723 35.880 38.000 -0.661 0.000 1.087 16 I HN 0.233 nan 8.210 nan 0.000 0.424 17 T N 2.252 116.667 114.554 -0.233 0.000 2.635 17 T HA -0.112 4.227 4.350 -0.020 0.000 0.267 17 T C -0.195 174.424 174.700 -0.135 0.000 1.040 17 T CA 1.833 63.842 62.100 -0.153 0.000 1.156 17 T CB -1.305 67.594 68.868 0.051 0.000 0.863 17 T HN 0.226 nan 8.240 nan 0.000 0.430 18 P HA -0.004 nan 4.420 nan 0.000 0.217 18 P C 1.611 178.850 177.300 -0.102 0.000 1.150 18 P CA 0.497 63.556 63.100 -0.068 0.000 0.832 18 P CB -0.136 31.542 31.700 -0.037 0.000 0.787 19 L N -0.639 120.497 121.223 -0.144 0.000 2.017 19 L HA -0.142 4.186 4.340 -0.020 0.000 0.208 19 L C 2.167 178.892 176.870 -0.242 0.000 1.073 19 L CA 1.814 56.548 54.840 -0.177 0.000 0.745 19 L CB -1.151 40.788 42.059 -0.200 0.000 0.894 19 L HN -0.136 nan 8.230 nan 0.000 0.432 20 I N -0.459 119.937 120.570 -0.289 0.000 2.208 20 I HA -0.304 3.854 4.170 -0.020 0.000 0.245 20 I C 2.556 178.574 176.117 -0.165 0.000 1.097 20 I CA 1.752 62.890 61.300 -0.271 0.000 1.363 20 I CB -0.309 37.502 38.000 -0.314 0.000 1.051 20 I HN 0.471 nan 8.210 nan 0.000 0.413 21 E N 0.732 120.858 120.200 -0.123 0.000 2.047 21 E HA -0.264 4.074 4.350 -0.020 0.000 0.191 21 E C 2.205 178.766 176.600 -0.064 0.000 0.987 21 E CA 1.208 57.565 56.400 -0.071 0.000 0.799 21 E CB 0.013 29.686 29.700 -0.046 0.000 0.752 21 E HN 0.497 nan 8.360 nan 0.000 0.449 22 Q N -0.442 119.316 119.800 -0.070 0.000 2.124 22 Q HA -0.142 4.186 4.340 -0.020 0.000 0.202 22 Q C 1.997 177.967 176.000 -0.050 0.000 0.977 22 Q CA 1.179 56.953 55.803 -0.049 0.000 0.850 22 Q CB 0.129 28.843 28.738 -0.039 0.000 0.901 22 Q HN 0.268 nan 8.270 nan 0.000 0.429 23 Q N 0.190 119.933 119.800 -0.094 0.000 2.360 23 Q HA 0.074 4.402 4.340 -0.020 0.000 0.202 23 Q C -0.329 175.626 176.000 -0.075 0.000 0.915 23 Q CA 0.191 55.942 55.803 -0.086 0.000 0.943 23 Q CB 0.576 29.193 28.738 -0.202 0.000 1.064 23 Q HN 0.275 nan 8.270 nan 0.000 0.511 24 K N 0.935 121.288 120.400 -0.079 0.000 3.257 24 K HA -0.172 4.136 4.320 -0.020 0.000 0.270 24 K C -0.564 176.002 176.600 -0.058 0.000 0.984 24 K CA 0.250 56.503 56.287 -0.057 0.000 0.739 24 K CB -1.919 30.562 32.500 -0.031 0.000 1.351 24 K HN 0.267 nan 8.250 nan 0.000 0.463 25 I N 0.864 121.376 120.570 -0.096 0.000 2.416 25 I HA 0.042 4.200 4.170 -0.020 0.000 0.288 25 I C -0.951 175.161 176.117 -0.007 0.000 1.051 25 I CA -2.206 59.052 61.300 -0.070 0.000 1.375 25 I CB 0.939 38.832 38.000 -0.179 0.000 1.407 25 I HN 0.024 nan 8.210 nan 0.000 0.516 26 P HA 0.026 nan 4.420 nan 0.000 0.218 26 P C 0.347 177.748 177.300 0.169 0.000 1.152 26 P CA 0.465 63.584 63.100 0.032 0.000 0.826 26 P CB 0.331 31.945 31.700 -0.144 0.000 0.790 27 G N -1.220 107.716 108.800 0.226 0.000 2.706 27 G HA2 0.685 4.633 3.960 -0.020 0.000 0.297 27 G HA3 0.685 4.633 3.960 -0.020 0.000 0.297 27 G C -1.924 173.225 174.900 0.415 0.000 1.403 27 G CA -0.376 44.922 45.100 0.330 0.000 0.954 27 G HN 0.043 nan 8.290 nan 0.000 0.500 28 M N 1.059 120.940 119.600 0.467 0.000 2.465 28 M HA 0.728 5.196 4.480 -0.020 0.000 0.284 28 M C -1.417 175.201 176.300 0.529 0.000 1.212 28 M CA -0.535 55.010 55.300 0.408 0.000 0.910 28 M CB 2.320 35.037 32.600 0.195 0.000 1.725 28 M HN 1.047 nan 8.290 nan 0.000 0.477 29 A N 3.057 126.042 122.820 0.274 0.000 2.414 29 A HA 0.895 5.203 4.320 -0.020 0.000 0.306 29 A C -1.771 176.003 177.584 0.317 0.000 1.054 29 A CA -0.626 51.606 52.037 0.326 0.000 0.724 29 A CB 1.834 20.965 19.000 0.217 0.000 1.267 29 A HN 0.631 nan 8.150 nan 0.000 0.418 30 V N 0.644 120.841 119.914 0.472 0.000 2.789 30 V HA 0.807 4.915 4.120 -0.020 0.000 0.311 30 V C 0.009 176.385 176.094 0.469 0.000 1.073 30 V CA -0.215 62.346 62.300 0.434 0.000 0.921 30 V CB 1.906 34.020 31.823 0.485 0.000 1.009 30 V HN 1.479 nan 8.190 nan 0.000 0.426 31 A N 3.730 126.761 122.820 0.353 0.000 2.356 31 A HA 0.886 5.195 4.320 -0.020 0.000 0.310 31 A C -1.164 176.542 177.584 0.203 0.000 1.075 31 A CA -0.551 51.647 52.037 0.268 0.000 0.746 31 A CB 1.777 20.919 19.000 0.236 0.000 1.221 31 A HN 0.665 nan 8.150 nan 0.000 0.443 32 V N 3.402 123.444 119.914 0.213 0.000 2.417 32 V HA 0.390 4.499 4.120 -0.020 0.000 0.291 32 V C -0.776 175.415 176.094 0.163 0.000 1.024 32 V CA -0.302 62.114 62.300 0.193 0.000 0.861 32 V CB 1.421 33.382 31.823 0.230 0.000 0.985 32 V HN 0.735 nan 8.190 nan 0.000 0.436 33 I N 5.724 126.354 120.570 0.101 0.000 2.321 33 I HA 0.393 4.551 4.170 -0.020 0.000 0.291 33 I C -0.736 175.481 176.117 0.167 0.000 0.998 33 I CA -0.221 61.114 61.300 0.059 0.000 1.227 33 I CB 0.946 38.917 38.000 -0.049 0.000 1.368 33 I HN 0.598 nan 8.210 nan 0.000 0.466 34 Y N 5.288 125.649 120.300 0.101 0.000 2.373 34 Y HA 0.337 4.875 4.550 -0.020 0.000 0.336 34 Y C 0.138 176.085 175.900 0.077 0.000 0.979 34 Y CA -0.886 57.274 58.100 0.101 0.000 1.080 34 Y CB 1.256 39.813 38.460 0.161 0.000 1.190 34 Y HN 0.687 nan 8.280 nan 0.000 0.446 35 Q N 4.614 124.108 119.800 -0.509 0.000 2.434 35 Q HA -0.280 4.048 4.340 -0.020 0.000 0.299 35 Q C 1.119 177.016 176.000 -0.171 0.000 1.286 35 Q CA 1.215 56.780 55.803 -0.396 0.000 0.872 35 Q CB -1.656 26.804 28.738 -0.463 0.000 1.193 35 Q HN 1.410 nan 8.270 nan 0.000 0.466 36 G N -0.706 108.011 108.800 -0.137 0.000 2.234 36 G HA2 -0.350 3.598 3.960 -0.020 0.000 0.260 36 G HA3 -0.350 3.598 3.960 -0.020 0.000 0.260 36 G C 0.119 174.959 174.900 -0.100 0.000 0.987 36 G CA 0.774 45.805 45.100 -0.114 0.000 0.625 36 G HN 0.317 nan 8.290 nan 0.000 0.532 37 K N 1.614 121.970 120.400 -0.074 0.000 2.123 37 K HA 0.542 4.851 4.320 -0.020 0.000 0.259 37 K C -2.567 173.828 176.600 -0.342 0.000 0.960 37 K CA -1.825 54.349 56.287 -0.189 0.000 0.872 37 K CB 2.520 34.908 32.500 -0.186 0.000 1.079 37 K HN 0.106 nan 8.250 nan 0.000 0.440 38 P HA 0.233 nan 4.420 nan 0.000 0.292 38 P C -1.543 175.098 177.300 -1.098 0.000 1.283 38 P CA -0.493 62.227 63.100 -0.634 0.000 0.835 38 P CB 0.707 32.091 31.700 -0.528 0.000 1.017 39 Y N 1.051 121.063 120.300 -0.479 0.000 2.361 39 Y HA 0.420 4.958 4.550 -0.020 0.000 0.337 39 Y C -0.021 175.536 175.900 -0.572 0.000 0.965 39 Y CA -0.474 57.365 58.100 -0.435 0.000 1.091 39 Y CB 1.675 40.083 38.460 -0.086 0.000 1.182 39 Y HN 0.287 nan 8.280 nan 0.000 0.450 40 Y N 2.627 122.759 120.300 -0.281 0.000 2.420 40 Y HA 0.702 5.241 4.550 -0.019 0.000 0.334 40 Y C -0.862 174.556 175.900 -0.803 0.000 1.094 40 Y CA -1.158 56.766 58.100 -0.294 0.000 1.126 40 Y CB 1.453 39.816 38.460 -0.163 0.000 1.217 40 Y HN 0.391 nan 8.280 nan 0.000 0.462 41 F N 0.139 120.137 119.950 0.080 0.000 2.581 41 F HA 0.619 5.134 4.527 -0.020 0.000 0.311 41 F C -0.463 175.119 175.800 -0.363 0.000 1.113 41 F CA -0.907 56.919 58.000 -0.289 0.000 0.935 41 F CB 2.504 41.259 39.000 -0.408 0.000 1.232 41 F HN 0.397 nan 8.300 nan 0.000 0.445 42 T N -1.440 112.832 114.554 -0.469 0.000 2.916 42 T HA 0.655 4.994 4.350 -0.020 0.000 0.305 42 T C -1.586 172.937 174.700 -0.295 0.000 1.119 42 T CA -0.822 61.182 62.100 -0.159 0.000 1.008 42 T CB 1.864 70.736 68.868 0.006 0.000 1.129 42 T HN 0.617 nan 8.240 nan 0.000 0.480 43 W N 0.292 121.679 121.300 0.145 0.000 3.127 43 W HA 0.510 5.157 4.660 -0.021 0.000 0.330 43 W C 0.790 177.343 176.519 0.056 0.000 1.187 43 W CA -0.279 57.127 57.345 0.101 0.000 1.198 43 W CB 1.757 31.285 29.460 0.115 0.000 1.408 43 W HN 1.386 nan 8.180 nan 0.000 0.529 44 G N 1.270 110.195 108.800 0.208 0.000 2.569 44 G HA2 -0.306 3.642 3.960 -0.020 0.000 0.259 44 G HA3 -0.306 3.642 3.960 -0.020 0.000 0.259 44 G C -1.675 173.069 174.900 -0.260 0.000 1.263 44 G CA -0.217 44.916 45.100 0.055 0.000 0.928 44 G HN 0.497 nan 8.290 nan 0.000 0.572 45 Y N 0.285 120.670 120.300 0.142 0.000 2.377 45 Y HA 0.605 5.145 4.550 -0.018 0.000 0.339 45 Y C 1.335 177.334 175.900 0.164 0.000 1.011 45 Y CA 0.129 58.303 58.100 0.123 0.000 1.093 45 Y CB 1.971 40.462 38.460 0.052 0.000 1.201 45 Y HN 0.828 nan 8.280 nan 0.000 0.455 46 A N 1.050 124.020 122.820 0.251 0.000 1.975 46 A HA 0.009 4.317 4.320 -0.020 0.000 0.215 46 A C 0.153 177.954 177.584 0.361 0.000 1.170 46 A CA 1.186 53.352 52.037 0.215 0.000 0.656 46 A CB 0.119 19.179 19.000 0.099 0.000 0.821 46 A HN 0.641 nan 8.150 nan 0.000 0.449 47 D N -1.044 119.596 120.400 0.399 0.000 2.479 47 D HA 0.395 5.023 4.640 -0.020 0.000 0.246 47 D C 0.592 177.077 176.300 0.309 0.000 1.336 47 D CA -0.443 53.821 54.000 0.440 0.000 0.967 47 D CB 0.750 41.791 40.800 0.403 0.000 1.275 47 D HN 0.130 nan 8.370 nan 0.000 0.577 48 I N 2.181 122.868 120.570 0.196 0.000 2.163 48 I HA -0.200 3.958 4.170 -0.020 0.000 0.240 48 I C 2.451 178.509 176.117 -0.098 0.000 1.081 48 I CA 1.167 62.404 61.300 -0.105 0.000 1.353 48 I CB -0.112 37.710 38.000 -0.296 0.000 1.054 48 I HN 0.445 nan 8.210 nan 0.000 0.407 49 A N 0.866 123.666 122.820 -0.033 0.000 1.908 49 A HA -0.212 4.096 4.320 -0.020 0.000 0.218 49 A C 2.157 179.731 177.584 -0.016 0.000 1.181 49 A CA 1.678 53.682 52.037 -0.054 0.000 0.627 49 A CB -0.422 18.529 19.000 -0.082 0.000 0.818 49 A HN 0.370 nan 8.150 nan 0.000 0.445 50 K N -0.740 119.686 120.400 0.044 0.000 2.417 50 K HA 0.116 4.425 4.320 -0.020 0.000 0.196 50 K C -0.389 176.279 176.600 0.112 0.000 1.023 50 K CA 0.129 56.462 56.287 0.075 0.000 1.122 50 K CB 0.141 32.707 32.500 0.110 0.000 0.850 50 K HN 0.444 nan 8.250 nan 0.000 0.521 51 K N 1.340 121.811 120.400 0.118 0.000 3.035 51 K HA -0.177 4.131 4.320 -0.020 0.000 0.262 51 K C -0.695 176.134 176.600 0.382 0.000 1.024 51 K CA 0.588 57.019 56.287 0.239 0.000 0.748 51 K CB -1.045 31.548 32.500 0.155 0.000 1.247 51 K HN 0.202 nan 8.250 nan 0.000 0.482 52 Q N 0.562 120.564 119.800 0.336 0.000 2.279 52 Q HA 0.236 4.565 4.340 -0.020 0.000 0.256 52 Q C -2.086 174.010 176.000 0.161 0.000 0.937 52 Q CA -1.860 54.074 55.803 0.218 0.000 0.933 52 Q CB 1.009 29.856 28.738 0.183 0.000 1.189 52 Q HN 0.143 nan 8.270 nan 0.000 0.417 53 P HA 0.129 nan 4.420 nan 0.000 0.276 53 P C -0.223 177.057 177.300 -0.033 0.000 1.244 53 P CA -0.436 62.554 63.100 -0.183 0.000 0.801 53 P CB 0.954 32.546 31.700 -0.181 0.000 1.006 54 V N 1.949 121.863 119.914 -0.000 0.000 2.637 54 V HA 0.255 4.363 4.120 -0.020 0.000 0.296 54 V C 1.228 177.375 176.094 0.088 0.000 1.046 54 V CA 0.668 63.043 62.300 0.124 0.000 1.066 54 V CB 0.404 32.406 31.823 0.298 0.000 0.968 54 V HN 0.884 nan 8.190 nan 0.000 0.483 55 T N 1.372 115.982 114.554 0.093 0.000 2.742 55 T HA 0.353 4.691 4.350 -0.020 0.000 0.282 55 T C 0.422 175.151 174.700 0.049 0.000 1.025 55 T CA -0.721 61.401 62.100 0.036 0.000 1.020 55 T CB 1.635 70.501 68.868 -0.005 0.000 1.317 55 T HN 0.427 nan 8.240 nan 0.000 0.538 56 Q N -0.451 119.319 119.800 -0.050 0.000 2.488 56 Q HA 0.013 4.341 4.340 -0.020 0.000 0.211 56 Q C 1.255 177.187 176.000 -0.113 0.000 0.967 56 Q CA 0.825 56.545 55.803 -0.137 0.000 0.926 56 Q CB -0.041 28.499 28.738 -0.331 0.000 0.992 56 Q HN 0.469 nan 8.270 nan 0.000 0.506 57 Q N -0.725 119.034 119.800 -0.067 0.000 2.282 57 Q HA 0.100 4.429 4.340 -0.020 0.000 0.206 57 Q C -0.124 175.882 176.000 0.010 0.000 0.878 57 Q CA 0.318 56.073 55.803 -0.079 0.000 0.944 57 Q CB 0.906 29.581 28.738 -0.105 0.000 1.100 57 Q HN 0.089 nan 8.270 nan 0.000 0.509 58 T N 1.061 115.656 114.554 0.068 0.000 2.916 58 T HA 0.211 4.549 4.350 -0.020 0.000 0.303 58 T C 0.050 174.805 174.700 0.091 0.000 1.025 58 T CA 0.057 62.184 62.100 0.045 0.000 1.142 58 T CB 0.293 69.160 68.868 -0.002 0.000 0.947 58 T HN 0.121 nan 8.240 nan 0.000 0.544 59 L N 3.835 125.074 121.223 0.026 0.000 2.292 59 L HA 0.528 4.856 4.340 -0.020 0.000 0.284 59 L C -0.563 176.316 176.870 0.015 0.000 1.065 59 L CA -0.535 54.350 54.840 0.075 0.000 0.806 59 L CB 0.516 42.565 42.059 -0.017 0.000 1.175 59 L HN 0.542 nan 8.230 nan 0.000 0.431 60 F N 0.546 120.557 119.950 0.101 0.000 2.546 60 F HA 0.358 4.875 4.527 -0.018 0.000 0.320 60 F C 0.364 175.979 175.800 -0.308 0.000 1.076 60 F CA -0.852 57.181 58.000 0.054 0.000 0.928 60 F CB 1.558 40.726 39.000 0.280 0.000 1.189 60 F HN 0.382 nan 8.300 nan 0.000 0.465 61 E N 2.720 122.442 120.200 -0.796 0.000 2.257 61 E HA 0.161 4.500 4.350 -0.020 0.000 0.278 61 E C 0.517 177.062 176.600 -0.092 0.000 1.049 61 E CA -0.047 56.054 56.400 -0.497 0.000 0.876 61 E CB 0.836 30.107 29.700 -0.715 0.000 1.035 61 E HN 0.618 nan 8.360 nan 0.000 0.419 62 L N 2.951 124.190 121.223 0.027 0.000 2.395 62 L HA 0.033 4.361 4.340 -0.020 0.000 0.218 62 L C 1.436 178.407 176.870 0.169 0.000 1.130 62 L CA 0.540 55.460 54.840 0.132 0.000 0.826 62 L CB -0.871 41.271 42.059 0.139 0.000 0.941 62 L HN 0.900 nan 8.230 nan 0.000 0.451 63 G N 0.322 109.223 108.800 0.167 0.000 2.596 63 G HA2 -0.384 3.564 3.960 -0.020 0.000 0.295 63 G HA3 -0.384 3.564 3.960 -0.020 0.000 0.295 63 G C 0.807 175.858 174.900 0.251 0.000 1.240 63 G CA 0.327 45.558 45.100 0.219 0.000 0.985 63 G HN 0.195 nan 8.290 nan 0.000 0.555 64 S N -0.223 115.623 115.700 0.243 0.000 2.500 64 S HA 0.026 4.484 4.470 -0.020 0.000 0.239 64 S C 2.359 177.090 174.600 0.217 0.000 0.989 64 S CA 1.281 59.643 58.200 0.270 0.000 0.951 64 S CB -0.115 63.274 63.200 0.315 0.000 0.759 64 S HN 0.753 nan 8.310 nan 0.000 0.523 65 V N 1.604 121.629 119.914 0.184 0.000 2.867 65 V HA -0.126 3.982 4.120 -0.020 0.000 0.260 65 V C 2.104 178.294 176.094 0.161 0.000 1.099 65 V CA 1.368 63.748 62.300 0.134 0.000 1.122 65 V CB -0.785 31.137 31.823 0.164 0.000 0.708 65 V HN 0.451 nan 8.190 nan 0.000 0.490 66 S N -0.237 115.598 115.700 0.226 0.000 2.419 66 S HA -0.220 4.239 4.470 -0.020 0.000 0.235 66 S C 1.912 176.668 174.600 0.259 0.000 1.019 66 S CA 1.220 59.596 58.200 0.293 0.000 0.982 66 S CB -0.258 63.060 63.200 0.198 0.000 0.789 66 S HN 0.633 nan 8.310 nan 0.000 0.490 67 K N 0.941 121.447 120.400 0.177 0.000 2.280 67 K HA -0.094 4.214 4.320 -0.020 0.000 0.202 67 K C 2.399 179.026 176.600 0.046 0.000 1.047 67 K CA 1.539 57.914 56.287 0.147 0.000 0.942 67 K CB -0.408 32.202 32.500 0.182 0.000 0.739 67 K HN 0.616 nan 8.250 nan 0.000 0.457 68 T N -1.284 113.191 114.554 -0.132 0.000 2.821 68 T HA -0.103 4.235 4.350 -0.020 0.000 0.267 68 T C 1.747 176.435 174.700 -0.019 0.000 1.046 68 T CA 0.831 62.680 62.100 -0.417 0.000 1.139 68 T CB -0.404 67.807 68.868 -1.095 0.000 0.871 68 T HN 0.045 nan 8.240 nan 0.000 0.454 69 F N 2.123 122.128 119.950 0.091 0.000 2.146 69 F HA 0.015 4.530 4.527 -0.019 0.000 0.298 69 F C 3.047 178.909 175.800 0.103 0.000 1.096 69 F CA 1.373 59.383 58.000 0.018 0.000 1.275 69 F CB -1.066 37.825 39.000 -0.180 0.000 1.008 69 F HN 0.125 nan 8.300 nan 0.000 0.480 70 T N -0.515 114.238 114.554 0.331 0.000 2.746 70 T HA -0.152 4.186 4.350 -0.020 0.000 0.267 70 T C 2.342 177.238 174.700 0.327 0.000 1.039 70 T CA 1.427 63.740 62.100 0.355 0.000 1.142 70 T CB -1.027 68.046 68.868 0.341 0.000 0.866 70 T HN 0.456 nan 8.240 nan 0.000 0.444 71 G N 0.839 109.796 108.800 0.262 0.000 2.418 71 G HA2 -0.160 3.788 3.960 -0.020 0.000 0.217 71 G HA3 -0.160 3.788 3.960 -0.020 0.000 0.217 71 G C 1.692 176.758 174.900 0.278 0.000 1.158 71 G CA 0.780 46.030 45.100 0.251 0.000 0.771 71 G HN 0.439 nan 8.290 nan 0.000 0.545 72 V N 0.548 120.637 119.914 0.292 0.000 2.427 72 V HA -0.077 4.031 4.120 -0.020 0.000 0.248 72 V C 2.644 178.868 176.094 0.216 0.000 1.051 72 V CA 1.470 63.952 62.300 0.303 0.000 1.048 72 V CB -0.239 31.868 31.823 0.473 0.000 0.666 72 V HN 0.352 nan 8.190 nan 0.000 0.456 73 L N 1.266 122.589 121.223 0.168 0.000 2.093 73 L HA 0.007 4.335 4.340 -0.020 0.000 0.208 73 L C 2.289 179.183 176.870 0.040 0.000 1.085 73 L CA 2.361 57.221 54.840 0.033 0.000 0.755 73 L CB -1.161 40.833 42.059 -0.109 0.000 0.904 73 L HN 0.256 nan 8.230 nan 0.000 0.435 74 G N -1.053 107.830 108.800 0.138 0.000 2.402 74 G HA2 -0.192 3.757 3.960 -0.020 0.000 0.216 74 G HA3 -0.192 3.757 3.960 -0.020 0.000 0.216 74 G C 1.524 176.535 174.900 0.185 0.000 1.162 74 G CA 0.510 45.704 45.100 0.156 0.000 0.777 74 G HN 0.574 nan 8.290 nan 0.000 0.539 75 G N 0.610 109.534 108.800 0.206 0.000 2.422 75 G HA2 -0.232 3.716 3.960 -0.020 0.000 0.218 75 G HA3 -0.232 3.716 3.960 -0.020 0.000 0.218 75 G C 1.434 176.396 174.900 0.104 0.000 1.146 75 G CA 1.378 46.576 45.100 0.162 0.000 0.769 75 G HN 0.528 nan 8.290 nan 0.000 0.547 76 D N 0.427 120.877 120.400 0.082 0.000 2.144 76 D HA 0.072 4.700 4.640 -0.020 0.000 0.200 76 D C 2.622 178.930 176.300 0.014 0.000 0.978 76 D CA 1.326 55.351 54.000 0.042 0.000 0.833 76 D CB -0.230 40.586 40.800 0.026 0.000 0.961 76 D HN 0.238 nan 8.370 nan 0.000 0.470 77 A N 0.022 122.839 122.820 -0.004 0.000 1.930 77 A HA -0.060 4.248 4.320 -0.020 0.000 0.217 77 A C 2.289 179.871 177.584 -0.004 0.000 1.175 77 A CA 0.926 52.943 52.037 -0.034 0.000 0.627 77 A CB -0.689 18.253 19.000 -0.096 0.000 0.815 77 A HN 0.378 nan 8.150 nan 0.000 0.443 78 I N -0.199 120.390 120.570 0.033 0.000 2.179 78 I HA -0.262 3.896 4.170 -0.020 0.000 0.242 78 I C 2.957 179.100 176.117 0.044 0.000 1.088 78 I CA 1.075 62.406 61.300 0.052 0.000 1.357 78 I CB -0.343 37.709 38.000 0.088 0.000 1.051 78 I HN 0.334 nan 8.210 nan 0.000 0.409 79 A N 0.788 123.634 122.820 0.043 0.000 1.978 79 A HA -0.199 4.109 4.320 -0.020 0.000 0.220 79 A C 2.321 179.917 177.584 0.021 0.000 1.170 79 A CA 1.478 53.535 52.037 0.033 0.000 0.636 79 A CB -0.595 18.425 19.000 0.034 0.000 0.810 79 A HN 0.345 nan 8.150 nan 0.000 0.448 80 R N -1.522 118.985 120.500 0.013 0.000 2.280 80 R HA 0.110 4.438 4.340 -0.020 0.000 0.207 80 R C 1.401 177.707 176.300 0.010 0.000 1.043 80 R CA 0.580 56.683 56.100 0.004 0.000 1.006 80 R CB -0.229 30.065 30.300 -0.010 0.000 0.885 80 R HN 0.734 nan 8.270 nan 0.000 0.467 81 G N 0.819 109.630 108.800 0.019 0.000 2.159 81 G HA2 -0.313 3.636 3.960 -0.020 0.000 0.256 81 G HA3 -0.313 3.636 3.960 -0.020 0.000 0.256 81 G C 0.557 175.477 174.900 0.033 0.000 0.977 81 G CA 0.512 45.629 45.100 0.028 0.000 0.652 81 G HN 0.452 nan 8.290 nan 0.000 0.531 82 E N -0.445 119.766 120.200 0.019 0.000 2.158 82 E HA 0.217 4.555 4.350 -0.020 0.000 0.191 82 E C 1.520 178.147 176.600 0.045 0.000 0.982 82 E CA 1.206 57.617 56.400 0.020 0.000 0.823 82 E CB 0.148 29.834 29.700 -0.023 0.000 0.766 82 E HN 0.917 nan 8.360 nan 0.000 0.468 83 I N -3.027 117.559 120.570 0.025 0.000 3.095 83 I HA 0.482 4.640 4.170 -0.020 0.000 0.310 83 I C -1.404 174.765 176.117 0.086 0.000 1.196 83 I CA -1.244 60.085 61.300 0.048 0.000 0.985 83 I CB 2.334 40.232 38.000 -0.170 0.000 1.250 83 I HN -0.361 nan 8.210 nan 0.000 0.446 84 K N 2.462 122.943 120.400 0.136 0.000 2.422 84 K HA 0.501 4.809 4.320 -0.020 0.000 0.251 84 K C 0.102 176.781 176.600 0.131 0.000 0.933 84 K CA -0.794 55.564 56.287 0.119 0.000 0.798 84 K CB 2.958 35.526 32.500 0.113 0.000 1.238 84 K HN 0.633 nan 8.250 nan 0.000 0.428 85 L N 1.034 122.318 121.223 0.102 0.000 2.275 85 L HA -0.166 4.162 4.340 -0.020 0.000 0.215 85 L C 1.996 178.898 176.870 0.055 0.000 1.119 85 L CA 1.340 56.222 54.840 0.070 0.000 0.790 85 L CB -0.259 41.794 42.059 -0.011 0.000 0.919 85 L HN 0.691 nan 8.230 nan 0.000 0.443 86 S N -2.613 113.128 115.700 0.068 0.000 2.561 86 S HA -0.013 4.445 4.470 -0.020 0.000 0.225 86 S C 0.568 175.229 174.600 0.102 0.000 0.977 86 S CA -0.266 57.972 58.200 0.063 0.000 0.926 86 S CB -0.398 62.837 63.200 0.059 0.000 0.769 86 S HN 0.218 nan 8.310 nan 0.000 0.533 87 D N 4.441 124.930 120.400 0.149 0.000 2.424 87 D HA 0.257 4.885 4.640 -0.020 0.000 0.244 87 D C -2.303 174.122 176.300 0.208 0.000 1.134 87 D CA -1.437 52.679 54.000 0.194 0.000 0.881 87 D CB 0.788 41.798 40.800 0.351 0.000 1.191 87 D HN 0.225 nan 8.370 nan 0.000 0.445 88 P HA 0.040 nan 4.420 nan 0.000 0.272 88 P C 0.605 178.050 177.300 0.241 0.000 1.223 88 P CA -0.271 62.947 63.100 0.198 0.000 0.784 88 P CB 0.746 32.535 31.700 0.148 0.000 0.923 89 T N 0.681 115.415 114.554 0.300 0.000 2.759 89 T HA -0.141 4.197 4.350 -0.020 0.000 0.269 89 T C 1.730 176.558 174.700 0.214 0.000 1.042 89 T CA 2.520 64.801 62.100 0.302 0.000 1.140 89 T CB -1.039 68.035 68.868 0.345 0.000 0.864 89 T HN 0.647 nan 8.240 nan 0.000 0.455 90 T N 0.648 115.295 114.554 0.155 0.000 2.929 90 T HA -0.075 4.263 4.350 -0.020 0.000 0.271 90 T C 1.778 176.481 174.700 0.005 0.000 1.085 90 T CA 1.209 63.353 62.100 0.073 0.000 1.125 90 T CB -0.294 68.612 68.868 0.065 0.000 0.874 90 T HN 0.414 nan 8.240 nan 0.000 0.494 91 K N 0.175 120.528 120.400 -0.078 0.000 2.152 91 K HA -0.141 4.167 4.320 -0.020 0.000 0.206 91 K C 1.319 177.596 176.600 -0.538 0.000 1.048 91 K CA 1.398 57.481 56.287 -0.340 0.000 0.933 91 K CB -0.233 31.961 32.500 -0.509 0.000 0.721 91 K HN 0.534 nan 8.250 nan 0.000 0.447 92 Y N -2.505 117.832 120.300 0.061 0.000 2.458 92 Y HA 0.115 4.653 4.550 -0.020 0.000 0.254 92 Y C 0.174 176.122 175.900 0.080 0.000 1.120 92 Y CA -0.313 57.805 58.100 0.030 0.000 1.282 92 Y CB 0.582 39.030 38.460 -0.021 0.000 1.109 92 Y HN 0.130 nan 8.280 nan 0.000 0.526 93 W N 1.976 123.265 121.300 -0.019 0.000 2.162 93 W HA 0.403 5.051 4.660 -0.020 0.000 0.292 93 W C -2.556 173.906 176.519 -0.094 0.000 0.998 93 W CA -3.621 53.679 57.345 -0.074 0.000 1.570 93 W CB 0.982 30.352 29.460 -0.151 0.000 1.644 93 W HN -0.099 nan 8.180 nan 0.000 0.360 94 P HA -0.209 nan 4.420 nan 0.000 0.219 94 P C 1.167 178.438 177.300 -0.050 0.000 1.146 94 P CA 1.890 65.010 63.100 0.033 0.000 0.808 94 P CB 0.517 32.240 31.700 0.038 0.000 0.779 95 E N -0.878 119.272 120.200 -0.083 0.000 2.333 95 E HA -0.057 4.282 4.350 -0.020 0.000 0.198 95 E C 0.674 177.025 176.600 -0.414 0.000 1.007 95 E CA 0.359 56.627 56.400 -0.219 0.000 0.845 95 E CB -0.742 28.844 29.700 -0.190 0.000 0.766 95 E HN 0.271 nan 8.360 nan 0.000 0.507 96 L N 1.980 122.865 121.223 -0.564 0.000 2.382 96 L HA 0.052 4.380 4.340 -0.020 0.000 0.259 96 L C 0.979 177.702 176.870 -0.245 0.000 1.291 96 L CA 0.101 54.575 54.840 -0.610 0.000 1.176 96 L CB -0.239 41.297 42.059 -0.872 0.000 1.373 96 L HN 0.222 nan 8.230 nan 0.000 0.426 97 T N -2.493 111.975 114.554 -0.143 0.000 3.081 97 T HA 0.157 4.495 4.350 -0.020 0.000 0.255 97 T C 1.005 175.735 174.700 0.051 0.000 1.113 97 T CA 0.088 62.171 62.100 -0.027 0.000 1.082 97 T CB 0.213 69.060 68.868 -0.035 0.000 0.939 97 T HN 0.416 nan 8.240 nan 0.000 0.506 98 A N 1.711 124.590 122.820 0.099 0.000 2.540 98 A HA 0.249 4.557 4.320 -0.020 0.000 0.239 98 A C 1.518 179.217 177.584 0.192 0.000 1.061 98 A CA -0.164 51.968 52.037 0.158 0.000 0.758 98 A CB 0.068 19.204 19.000 0.227 0.000 0.991 98 A HN 0.448 nan 8.150 nan 0.000 0.502 99 K N 0.928 121.379 120.400 0.085 0.000 2.211 99 K HA -0.188 4.120 4.320 -0.020 0.000 0.204 99 K C 2.026 178.633 176.600 0.012 0.000 1.047 99 K CA 1.685 58.002 56.287 0.050 0.000 0.935 99 K CB 0.027 32.531 32.500 0.007 0.000 0.728 99 K HN 0.935 nan 8.250 nan 0.000 0.452 100 Q N -0.695 119.068 119.800 -0.061 0.000 2.364 100 Q HA -0.186 4.142 4.340 -0.020 0.000 0.207 100 Q C 1.030 176.859 176.000 -0.285 0.000 0.970 100 Q CA 1.198 56.858 55.803 -0.238 0.000 0.888 100 Q CB -0.471 28.000 28.738 -0.444 0.000 0.951 100 Q HN 0.437 nan 8.270 nan 0.000 0.469 101 W N 2.123 123.457 121.300 0.057 0.000 2.905 101 W HA 0.151 4.799 4.660 -0.020 0.000 0.251 101 W C 0.135 176.707 176.519 0.090 0.000 1.305 101 W CA -0.343 57.066 57.345 0.105 0.000 1.465 101 W CB -0.046 29.464 29.460 0.084 0.000 1.122 101 W HN 0.097 nan 8.180 nan 0.000 0.659 102 N N 0.560 119.365 118.700 0.176 0.000 2.440 102 N HA 0.264 4.992 4.740 -0.020 0.000 0.265 102 N C 1.046 176.625 175.510 0.115 0.000 1.239 102 N CA 0.879 54.011 53.050 0.137 0.000 0.909 102 N CB 0.387 38.924 38.487 0.083 0.000 1.066 102 N HN 0.183 nan 8.380 nan 0.000 0.474 103 G N 2.280 111.174 108.800 0.157 0.000 2.213 103 G HA2 -0.255 3.693 3.960 -0.020 0.000 0.226 103 G HA3 -0.255 3.693 3.960 -0.020 0.000 0.226 103 G C 0.122 175.170 174.900 0.248 0.000 0.992 103 G CA -0.550 44.650 45.100 0.166 0.000 0.632 103 G HN 0.522 nan 8.290 nan 0.000 0.511 104 I N 3.182 123.915 120.570 0.272 0.000 2.312 104 I HA 0.400 4.559 4.170 -0.020 0.000 0.291 104 I C 1.184 177.584 176.117 0.473 0.000 1.031 104 I CA 0.134 61.672 61.300 0.397 0.000 1.293 104 I CB 1.146 39.305 38.000 0.264 0.000 1.403 104 I HN 0.308 nan 8.210 nan 0.000 0.484 105 T N 3.002 117.864 114.554 0.513 0.000 2.923 105 T HA 0.439 4.777 4.350 -0.020 0.000 0.281 105 T C 1.244 176.069 174.700 0.209 0.000 0.995 105 T CA -0.871 61.375 62.100 0.244 0.000 0.985 105 T CB 1.422 70.314 68.868 0.040 0.000 1.114 105 T HN 0.412 nan 8.240 nan 0.000 0.548 106 L N 0.286 121.629 121.223 0.199 0.000 2.127 106 L HA -0.033 4.296 4.340 -0.020 0.000 0.211 106 L C 2.523 179.415 176.870 0.037 0.000 1.089 106 L CA 0.898 55.879 54.840 0.236 0.000 0.757 106 L CB -0.773 41.474 42.059 0.314 0.000 0.899 106 L HN 0.605 nan 8.230 nan 0.000 0.434 107 L N -0.422 120.752 121.223 -0.082 0.000 2.046 107 L HA -0.240 4.088 4.340 -0.020 0.000 0.208 107 L C 2.382 179.182 176.870 -0.118 0.000 1.077 107 L CA 1.917 56.630 54.840 -0.213 0.000 0.747 107 L CB -0.606 41.335 42.059 -0.198 0.000 0.896 107 L HN 0.225 nan 8.230 nan 0.000 0.432 108 H N -1.022 118.106 119.070 0.097 0.000 2.352 108 H HA -0.152 4.392 4.556 -0.020 0.000 0.299 108 H C 2.226 177.544 175.328 -0.016 0.000 1.097 108 H CA 1.789 57.879 56.048 0.070 0.000 1.311 108 H CB -0.163 29.666 29.762 0.111 0.000 1.377 108 H HN 0.320 nan 8.280 nan 0.000 0.504 109 L N 0.067 121.369 121.223 0.132 0.000 2.017 109 L HA -0.162 4.166 4.340 -0.020 0.000 0.208 109 L C 2.818 179.609 176.870 -0.133 0.000 1.073 109 L CA 0.880 55.768 54.840 0.079 0.000 0.745 109 L CB -0.532 41.649 42.059 0.202 0.000 0.894 109 L HN 0.345 nan 8.230 nan 0.000 0.432 110 A N -0.280 122.289 122.820 -0.418 0.000 2.070 110 A HA -0.157 4.152 4.320 -0.020 0.000 0.220 110 A C 2.047 179.196 177.584 -0.724 0.000 1.159 110 A CA 1.998 53.536 52.037 -0.831 0.000 0.656 110 A CB -0.680 17.343 19.000 -1.629 0.000 0.800 110 A HN 0.538 nan 8.150 nan 0.000 0.453 111 T N -6.396 107.838 114.554 -0.534 0.000 3.129 111 T HA 0.326 4.664 4.350 -0.020 0.000 0.267 111 T C 0.299 174.733 174.700 -0.445 0.000 1.018 111 T CA 0.228 62.024 62.100 -0.507 0.000 0.903 111 T CB -0.818 68.057 68.868 0.012 0.000 1.067 111 T HN 0.683 nan 8.240 nan 0.000 0.549 112 Y N 0.931 121.206 120.300 -0.042 0.000 4.177 112 Y HA -0.281 4.257 4.550 -0.019 0.000 0.227 112 Y C 1.189 177.054 175.900 -0.058 0.000 1.154 112 Y CA 0.550 58.630 58.100 -0.033 0.000 1.887 112 Y CB -2.916 35.541 38.460 -0.006 0.000 1.594 112 Y HN 0.594 nan 8.280 nan 0.000 0.668 113 T N -4.104 110.432 114.554 -0.029 0.000 3.215 113 T HA 0.659 4.997 4.350 -0.020 0.000 0.271 113 T C 1.325 175.987 174.700 -0.064 0.000 1.012 113 T CA 0.139 62.143 62.100 -0.161 0.000 0.899 113 T CB 0.809 69.302 68.868 -0.624 0.000 1.089 113 T HN 0.475 nan 8.240 nan 0.000 0.552 114 A N 1.255 124.105 122.820 0.051 0.000 2.119 114 A HA 0.574 4.882 4.320 -0.020 0.000 0.217 114 A C 1.882 179.537 177.584 0.119 0.000 1.153 114 A CA 0.621 52.676 52.037 0.032 0.000 0.692 114 A CB -0.760 18.262 19.000 0.038 0.000 0.799 114 A HN 1.447 nan 8.150 nan 0.000 0.458 115 G N -3.211 105.742 108.800 0.254 0.000 2.188 115 G HA2 0.404 4.353 3.960 -0.020 0.000 0.112 115 G HA3 0.404 4.353 3.960 -0.020 0.000 0.112 115 G C 0.972 176.089 174.900 0.360 0.000 1.048 115 G CA 0.364 45.690 45.100 0.377 0.000 0.720 115 G HN 1.952 nan 8.290 nan 0.000 0.487 116 G N -0.815 108.224 108.800 0.399 0.000 2.135 116 G HA2 -0.099 3.850 3.960 -0.020 0.000 0.183 116 G HA3 -0.099 3.850 3.960 -0.020 0.000 0.183 116 G C 0.462 175.528 174.900 0.277 0.000 1.004 116 G CA -0.003 45.179 45.100 0.137 0.000 0.677 116 G HN 1.208 nan 8.290 nan 0.000 0.512 117 L N 1.911 123.158 121.223 0.042 0.000 2.514 117 L HA 0.239 4.567 4.340 -0.020 0.000 0.280 117 L C -0.745 176.095 176.870 -0.050 0.000 1.223 117 L CA -1.136 53.455 54.840 -0.415 0.000 0.864 117 L CB 0.374 42.173 42.059 -0.433 0.000 1.118 117 L HN 0.111 nan 8.230 nan 0.000 0.494 118 P HA -0.040 nan 4.420 nan 0.000 0.272 118 P C 0.496 177.860 177.300 0.107 0.000 1.223 118 P CA -0.494 62.673 63.100 0.112 0.000 0.784 118 P CB 1.051 32.865 31.700 0.189 0.000 0.923 119 L N 1.628 122.910 121.223 0.098 0.000 2.013 119 L HA -0.150 4.178 4.340 -0.020 0.000 0.212 119 L C 0.821 177.737 176.870 0.076 0.000 1.073 119 L CA 2.129 57.019 54.840 0.083 0.000 0.753 119 L CB -0.817 41.299 42.059 0.096 0.000 0.890 119 L HN 0.449 nan 8.230 nan 0.000 0.432 120 Q N -1.210 118.633 119.800 0.071 0.000 2.342 120 Q HA 0.515 4.844 4.340 -0.020 0.000 0.267 120 Q C -0.975 175.015 176.000 -0.017 0.000 1.038 120 Q CA -0.780 55.046 55.803 0.039 0.000 0.832 120 Q CB 2.547 31.292 28.738 0.012 0.000 1.323 120 Q HN -0.060 nan 8.270 nan 0.000 0.448 121 V N 3.519 123.377 119.914 -0.093 0.000 2.530 121 V HA 0.224 4.333 4.120 -0.020 0.000 0.282 121 V C -2.032 173.858 176.094 -0.340 0.000 1.048 121 V CA -1.453 60.608 62.300 -0.398 0.000 0.997 121 V CB 0.622 32.253 31.823 -0.320 0.000 0.987 121 V HN 0.678 nan 8.190 nan 0.000 0.477 122 P HA 0.026 nan 4.420 nan 0.000 0.267 122 P C 0.738 177.934 177.300 -0.173 0.000 1.200 122 P CA -0.003 62.956 63.100 -0.235 0.000 0.772 122 P CB 0.515 32.089 31.700 -0.211 0.000 0.855 123 D N 1.754 122.103 120.400 -0.086 0.000 2.178 123 D HA -0.155 4.473 4.640 -0.020 0.000 0.201 123 D C 1.329 177.600 176.300 -0.049 0.000 0.980 123 D CA 1.046 55.016 54.000 -0.051 0.000 0.842 123 D CB 0.192 40.979 40.800 -0.022 0.000 0.948 123 D HN 0.485 nan 8.370 nan 0.000 0.472 124 E N 0.424 120.594 120.200 -0.050 0.000 2.401 124 E HA -0.071 4.267 4.350 -0.020 0.000 0.199 124 E C 0.807 177.380 176.600 -0.046 0.000 1.023 124 E CA 0.064 56.443 56.400 -0.036 0.000 0.859 124 E CB -0.353 29.335 29.700 -0.019 0.000 0.780 124 E HN 0.084 nan 8.360 nan 0.000 0.523 125 V N 2.373 122.231 119.914 -0.094 0.000 2.387 125 V HA 0.030 4.139 4.120 -0.020 0.000 0.260 125 V C 0.794 176.855 176.094 -0.055 0.000 1.054 125 V CA 0.235 62.479 62.300 -0.095 0.000 0.967 125 V CB 0.826 32.519 31.823 -0.216 0.000 1.036 125 V HN 0.003 nan 8.190 nan 0.000 0.481 126 K N 2.674 123.062 120.400 -0.020 0.000 2.344 126 K HA 0.224 4.532 4.320 -0.020 0.000 0.229 126 K C 1.196 177.799 176.600 0.004 0.000 1.112 126 K CA 0.602 56.883 56.287 -0.009 0.000 0.850 126 K CB -0.185 32.315 32.500 -0.001 0.000 1.311 126 K HN 0.701 nan 8.250 nan 0.000 0.448 127 S N -0.304 115.407 115.700 0.019 0.000 2.596 127 S HA 0.016 4.474 4.470 -0.020 0.000 0.260 127 S C 1.308 175.944 174.600 0.061 0.000 1.336 127 S CA 0.062 58.282 58.200 0.033 0.000 0.993 127 S CB 1.207 64.430 63.200 0.038 0.000 0.923 127 S HN 0.169 nan 8.310 nan 0.000 0.567 128 S N 0.608 116.349 115.700 0.067 0.000 2.402 128 S HA -0.126 4.332 4.470 -0.020 0.000 0.229 128 S C 2.115 176.835 174.600 0.199 0.000 1.021 128 S CA 1.429 59.697 58.200 0.113 0.000 0.974 128 S CB -1.093 62.151 63.200 0.073 0.000 0.800 128 S HN 0.939 nan 8.310 nan 0.000 0.484 129 S N 0.655 116.441 115.700 0.142 0.000 2.428 129 S HA -0.072 4.387 4.470 -0.020 0.000 0.230 129 S C 1.412 176.092 174.600 0.134 0.000 1.014 129 S CA 1.172 59.456 58.200 0.139 0.000 0.957 129 S CB -0.582 62.672 63.200 0.090 0.000 0.784 129 S HN 0.450 nan 8.310 nan 0.000 0.499 130 D N 1.384 121.852 120.400 0.113 0.000 2.144 130 D HA 0.031 4.659 4.640 -0.020 0.000 0.200 130 D C 1.807 178.198 176.300 0.151 0.000 0.978 130 D CA 0.658 54.717 54.000 0.098 0.000 0.833 130 D CB -0.476 40.354 40.800 0.051 0.000 0.961 130 D HN 0.334 nan 8.370 nan 0.000 0.470 131 L N 0.375 121.721 121.223 0.204 0.000 2.056 131 L HA -0.082 4.246 4.340 -0.020 0.000 0.207 131 L C 2.065 179.232 176.870 0.495 0.000 1.078 131 L CA 1.091 56.133 54.840 0.337 0.000 0.749 131 L CB -0.533 41.755 42.059 0.382 0.000 0.901 131 L HN 0.024 nan 8.230 nan 0.000 0.433 132 L N -0.481 120.998 121.223 0.426 0.000 2.046 132 L HA -0.206 4.122 4.340 -0.020 0.000 0.208 132 L C 2.687 179.581 176.870 0.040 0.000 1.077 132 L CA 1.750 56.650 54.840 0.099 0.000 0.747 132 L CB -0.663 41.422 42.059 0.042 0.000 0.896 132 L HN 0.250 nan 8.230 nan 0.000 0.432 133 R N -1.561 119.005 120.500 0.109 0.000 2.073 133 R HA -0.235 4.093 4.340 -0.020 0.000 0.234 133 R C 2.343 178.727 176.300 0.140 0.000 1.134 133 R CA 1.947 58.103 56.100 0.094 0.000 0.952 133 R CB -0.569 29.790 30.300 0.097 0.000 0.850 133 R HN 0.461 nan 8.270 nan 0.000 0.433 134 F N 0.141 120.088 119.950 -0.004 0.000 2.095 134 F HA -0.255 4.261 4.527 -0.018 0.000 0.298 134 F C 1.473 177.268 175.800 -0.009 0.000 1.104 134 F CA 1.555 59.517 58.000 -0.064 0.000 1.232 134 F CB -0.545 38.331 39.000 -0.207 0.000 0.987 134 F HN 0.016 nan 8.300 nan 0.000 0.475 135 Y N 0.544 120.828 120.300 -0.026 0.000 2.314 135 Y HA -0.145 4.394 4.550 -0.019 0.000 0.293 135 Y C 2.625 178.667 175.900 0.237 0.000 1.129 135 Y CA 1.397 59.483 58.100 -0.024 0.000 1.201 135 Y CB -0.883 37.514 38.460 -0.104 0.000 0.999 135 Y HN 0.155 nan 8.280 nan 0.000 0.541 136 Q N 0.084 119.991 119.800 0.177 0.000 2.119 136 Q HA -0.161 4.168 4.340 -0.020 0.000 0.201 136 Q C 1.398 177.511 176.000 0.187 0.000 0.972 136 Q CA 1.442 57.346 55.803 0.168 0.000 0.847 136 Q CB -0.510 28.234 28.738 0.009 0.000 0.903 136 Q HN 0.667 nan 8.270 nan 0.000 0.433 137 N N -0.671 118.103 118.700 0.123 0.000 2.463 137 N HA -0.063 4.666 4.740 -0.020 0.000 0.181 137 N C 0.046 175.593 175.510 0.061 0.000 1.078 137 N CA -0.377 52.717 53.050 0.073 0.000 0.902 137 N CB 0.096 38.620 38.487 0.062 0.000 0.970 137 N HN 0.170 nan 8.380 nan 0.000 0.451 138 W N 2.952 124.183 121.300 -0.115 0.000 2.264 138 W HA 0.041 4.689 4.660 -0.019 0.000 0.331 138 W C -0.589 175.842 176.519 -0.147 0.000 1.364 138 W CA -0.089 57.147 57.345 -0.182 0.000 1.253 138 W CB 0.541 29.842 29.460 -0.265 0.000 1.215 138 W HN -0.055 nan 8.180 nan 0.000 0.561 139 Q N 8.518 127.801 119.800 -0.862 0.000 2.348 139 Q HA 0.302 4.631 4.340 -0.020 0.000 0.265 139 Q C -2.050 173.124 176.000 -1.377 0.000 0.998 139 Q CA -2.085 53.137 55.803 -0.969 0.000 0.831 139 Q CB 1.210 29.653 28.738 -0.492 0.000 1.251 139 Q HN 0.386 nan 8.270 nan 0.000 0.456 140 P HA 0.066 nan 4.420 nan 0.000 0.269 140 P C -0.195 176.688 177.300 -0.694 0.000 1.209 140 P CA 0.073 62.470 63.100 -1.171 0.000 0.776 140 P CB 0.987 32.111 31.700 -0.961 0.000 0.876 141 A N 2.575 124.967 122.820 -0.714 0.000 2.044 141 A HA 0.142 4.450 4.320 -0.020 0.000 0.213 141 A C 0.319 177.480 177.584 -0.704 0.000 1.169 141 A CA 0.550 52.073 52.037 -0.857 0.000 0.724 141 A CB -0.126 18.025 19.000 -1.415 0.000 0.840 141 A HN 0.579 nan 8.150 nan 0.000 0.463 142 W N -2.214 119.026 121.300 -0.101 0.000 3.029 142 W HA 0.689 5.337 4.660 -0.020 0.000 0.339 142 W C 0.059 176.509 176.519 -0.116 0.000 1.198 142 W CA -1.458 55.833 57.345 -0.090 0.000 1.148 142 W CB 0.874 30.298 29.460 -0.059 0.000 1.451 142 W HN 0.147 nan 8.180 nan 0.000 0.564 143 A N 3.534 126.442 122.820 0.148 0.000 2.425 143 A HA 0.464 4.772 4.320 -0.020 0.000 0.242 143 A C -1.940 175.643 177.584 -0.002 0.000 1.077 143 A CA -0.828 51.225 52.037 0.028 0.000 0.781 143 A CB -0.786 18.227 19.000 0.023 0.000 1.020 143 A HN 0.208 nan 8.150 nan 0.000 0.494 144 P HA 0.170 nan 4.420 nan 0.000 0.269 144 P C 0.729 177.862 177.300 -0.278 0.000 1.209 144 P CA 1.445 64.341 63.100 -0.340 0.000 0.776 144 P CB 0.481 31.866 31.700 -0.525 0.000 0.876 145 G N 1.881 110.465 108.800 -0.360 0.000 2.225 145 G HA2 -0.276 3.672 3.960 -0.020 0.000 0.267 145 G HA3 -0.276 3.672 3.960 -0.020 0.000 0.267 145 G C 0.639 175.479 174.900 -0.101 0.000 1.024 145 G CA 0.803 45.838 45.100 -0.109 0.000 0.784 145 G HN 0.777 nan 8.290 nan 0.000 0.507 146 T N -4.891 109.567 114.554 -0.160 0.000 2.987 146 T HA 0.434 4.772 4.350 -0.020 0.000 0.248 146 T C 0.692 175.233 174.700 -0.265 0.000 0.997 146 T CA 0.882 62.905 62.100 -0.128 0.000 1.013 146 T CB 0.587 69.412 68.868 -0.072 0.000 1.077 146 T HN 0.444 nan 8.240 nan 0.000 0.483 147 Q N 0.481 120.068 119.800 -0.355 0.000 2.389 147 Q HA 0.509 4.837 4.340 -0.020 0.000 0.277 147 Q C -1.448 174.358 176.000 -0.325 0.000 1.082 147 Q CA -0.834 54.666 55.803 -0.505 0.000 0.810 147 Q CB 3.296 31.323 28.738 -1.185 0.000 1.374 147 Q HN 0.254 nan 8.270 nan 0.000 0.422 148 R N 1.968 122.322 120.500 -0.244 0.000 2.346 148 R HA 0.546 4.874 4.340 -0.020 0.000 0.311 148 R C -1.583 174.744 176.300 0.045 0.000 0.983 148 R CA -0.557 55.505 56.100 -0.063 0.000 0.880 148 R CB 0.703 30.994 30.300 -0.015 0.000 1.100 148 R HN 0.469 nan 8.270 nan 0.000 0.453 149 L N 5.722 127.052 121.223 0.179 0.000 2.457 149 L HA 0.265 4.593 4.340 -0.020 0.000 0.266 149 L C -1.399 175.541 176.870 0.117 0.000 0.979 149 L CA -0.673 54.292 54.840 0.208 0.000 0.857 149 L CB 1.059 43.344 42.059 0.377 0.000 1.213 149 L HN 0.636 nan 8.230 nan 0.000 0.418 150 Y N 4.573 124.768 120.300 -0.175 0.000 2.881 150 Y HA 0.329 4.867 4.550 -0.020 0.000 0.335 150 Y C 0.118 175.840 175.900 -0.296 0.000 1.263 150 Y CA 1.042 58.799 58.100 -0.573 0.000 1.572 150 Y CB 0.448 38.648 38.460 -0.432 0.000 1.237 150 Y HN 0.799 nan 8.280 nan 0.000 0.568 151 A N 5.669 128.080 122.820 -0.682 0.000 2.465 151 A HA 0.301 4.610 4.320 -0.020 0.000 0.292 151 A C -0.084 177.406 177.584 -0.158 0.000 1.041 151 A CA -0.915 50.996 52.037 -0.211 0.000 0.718 151 A CB 0.857 19.872 19.000 0.025 0.000 1.266 151 A HN 0.795 nan 8.150 nan 0.000 0.403 152 N N 1.114 119.776 118.700 -0.062 0.000 2.244 152 N HA -0.136 4.593 4.740 -0.020 0.000 0.183 152 N C 1.941 177.523 175.510 0.120 0.000 1.016 152 N CA 1.866 54.949 53.050 0.055 0.000 0.866 152 N CB -0.048 38.538 38.487 0.165 0.000 0.980 152 N HN 0.816 nan 8.380 nan 0.000 0.430 153 S N -1.194 114.600 115.700 0.155 0.000 2.515 153 S HA 0.069 4.527 4.470 -0.020 0.000 0.231 153 S C 1.979 176.762 174.600 0.306 0.000 0.987 153 S CA 0.717 59.087 58.200 0.282 0.000 0.936 153 S CB 0.060 63.480 63.200 0.366 0.000 0.766 153 S HN 0.166 nan 8.310 nan 0.000 0.528 154 S N 1.263 117.080 115.700 0.195 0.000 2.339 154 S HA 0.258 4.716 4.470 -0.020 0.000 0.213 154 S C 1.609 176.296 174.600 0.146 0.000 1.033 154 S CA 0.459 58.760 58.200 0.168 0.000 0.950 154 S CB -0.526 62.787 63.200 0.189 0.000 0.893 154 S HN 0.564 nan 8.310 nan 0.000 0.492 155 I N 1.259 121.914 120.570 0.141 0.000 2.614 155 I HA 0.015 4.173 4.170 -0.020 0.000 0.258 155 I C 2.052 178.248 176.117 0.131 0.000 1.189 155 I CA 1.089 62.457 61.300 0.115 0.000 1.462 155 I CB -0.536 37.511 38.000 0.078 0.000 1.092 155 I HN 0.474 nan 8.210 nan 0.000 0.442 156 G N 1.000 109.849 108.800 0.082 0.000 2.418 156 G HA2 -0.283 3.665 3.960 -0.020 0.000 0.217 156 G HA3 -0.283 3.665 3.960 -0.020 0.000 0.217 156 G C 1.521 176.385 174.900 -0.060 0.000 1.158 156 G CA 0.798 45.885 45.100 -0.023 0.000 0.771 156 G HN 0.386 nan 8.290 nan 0.000 0.545 157 L N -0.262 120.980 121.223 0.031 0.000 2.093 157 L HA 0.180 4.508 4.340 -0.020 0.000 0.208 157 L C 2.404 179.226 176.870 -0.079 0.000 1.085 157 L CA 1.374 56.171 54.840 -0.071 0.000 0.755 157 L CB -0.718 41.241 42.059 -0.168 0.000 0.904 157 L HN 0.221 nan 8.230 nan 0.000 0.435 158 F N 0.468 120.356 119.950 -0.103 0.000 2.095 158 F HA -0.099 4.416 4.527 -0.020 0.000 0.298 158 F C 2.163 177.897 175.800 -0.109 0.000 1.104 158 F CA 1.837 59.779 58.000 -0.097 0.000 1.232 158 F CB -1.023 37.931 39.000 -0.077 0.000 0.987 158 F HN 0.119 nan 8.300 nan 0.000 0.475 159 G N -0.294 108.358 108.800 -0.246 0.000 2.421 159 G HA2 -0.231 3.717 3.960 -0.020 0.000 0.216 159 G HA3 -0.231 3.717 3.960 -0.020 0.000 0.216 159 G C 1.834 176.546 174.900 -0.312 0.000 1.171 159 G CA 0.970 45.894 45.100 -0.294 0.000 0.775 159 G HN 0.657 nan 8.290 nan 0.000 0.543 160 A N 0.412 123.006 122.820 -0.376 0.000 1.933 160 A HA 0.112 4.420 4.320 -0.020 0.000 0.218 160 A C 2.424 179.824 177.584 -0.306 0.000 1.175 160 A CA 1.286 53.131 52.037 -0.320 0.000 0.628 160 A CB -0.338 18.454 19.000 -0.346 0.000 0.814 160 A HN 0.364 nan 8.150 nan 0.000 0.444 161 L N -1.143 119.866 121.223 -0.357 0.000 2.179 161 L HA -0.056 4.272 4.340 -0.020 0.000 0.208 161 L C 2.978 179.558 176.870 -0.483 0.000 1.096 161 L CA 0.742 55.366 54.840 -0.360 0.000 0.779 161 L CB -0.515 41.382 42.059 -0.270 0.000 0.922 161 L HN 0.414 nan 8.230 nan 0.000 0.443 162 A N 0.330 122.800 122.820 -0.584 0.000 2.019 162 A HA -0.131 4.178 4.320 -0.020 0.000 0.219 162 A C 2.071 179.424 177.584 -0.385 0.000 1.164 162 A CA 1.776 53.442 52.037 -0.618 0.000 0.644 162 A CB -0.625 17.870 19.000 -0.840 0.000 0.805 162 A HN 0.346 nan 8.150 nan 0.000 0.449 163 V N -4.221 115.533 119.914 -0.266 0.000 3.647 163 V HA 0.112 4.220 4.120 -0.020 0.000 0.279 163 V C 1.606 177.610 176.094 -0.151 0.000 1.314 163 V CA 0.601 62.793 62.300 -0.179 0.000 1.125 163 V CB -0.345 31.409 31.823 -0.115 0.000 0.907 163 V HN 0.176 nan 8.190 nan 0.000 0.434 164 K N 1.764 122.061 120.400 -0.172 0.000 2.032 164 K HA -0.055 4.253 4.320 -0.020 0.000 0.209 164 K C 0.215 176.789 176.600 -0.044 0.000 1.048 164 K CA 2.049 58.278 56.287 -0.097 0.000 0.927 164 K CB -1.944 30.526 32.500 -0.050 0.000 0.712 164 K HN 0.464 nan 8.250 nan 0.000 0.441 165 P HA -0.109 nan 4.420 nan 0.000 0.218 165 P C 1.426 178.712 177.300 -0.022 0.000 1.148 165 P CA 1.535 64.642 63.100 0.012 0.000 0.822 165 P CB -0.077 31.646 31.700 0.040 0.000 0.784 166 S N -1.282 114.385 115.700 -0.055 0.000 2.447 166 S HA 0.014 4.472 4.470 -0.020 0.000 0.233 166 S C 1.881 176.449 174.600 -0.055 0.000 1.006 166 S CA 1.062 59.226 58.200 -0.060 0.000 0.957 166 S CB -1.590 61.557 63.200 -0.088 0.000 0.773 166 S HN 0.301 nan 8.310 nan 0.000 0.507 167 G N 0.557 109.326 108.800 -0.053 0.000 2.189 167 G HA2 -0.245 3.703 3.960 -0.020 0.000 0.267 167 G HA3 -0.245 3.703 3.960 -0.020 0.000 0.267 167 G C -0.024 174.842 174.900 -0.057 0.000 0.975 167 G CA 0.641 45.713 45.100 -0.048 0.000 0.644 167 G HN 0.592 nan 8.290 nan 0.000 0.537 168 L N 1.222 122.401 121.223 -0.073 0.000 2.375 168 L HA 0.632 4.960 4.340 -0.020 0.000 0.268 168 L C 1.394 178.214 176.870 -0.083 0.000 1.058 168 L CA -0.359 54.431 54.840 -0.083 0.000 0.803 168 L CB 1.508 43.502 42.059 -0.109 0.000 1.212 168 L HN 0.357 nan 8.230 nan 0.000 0.451 169 S N 0.112 115.767 115.700 -0.076 0.000 2.600 169 S HA 0.090 4.548 4.470 -0.020 0.000 0.265 169 S C 0.823 175.388 174.600 -0.058 0.000 1.325 169 S CA -0.404 57.766 58.200 -0.051 0.000 1.002 169 S CB 0.559 63.735 63.200 -0.042 0.000 0.921 169 S HN 0.544 nan 8.310 nan 0.000 0.554 170 F N 1.132 120.988 119.950 -0.157 0.000 2.126 170 F HA -0.096 4.419 4.527 -0.020 0.000 0.299 170 F C 2.466 178.152 175.800 -0.191 0.000 1.096 170 F CA 2.240 60.131 58.000 -0.181 0.000 1.255 170 F CB -0.440 38.453 39.000 -0.179 0.000 0.997 170 F HN 0.943 nan 8.300 nan 0.000 0.479 171 E N -0.315 119.827 120.200 -0.098 0.000 2.051 171 E HA -0.265 4.073 4.350 -0.020 0.000 0.192 171 E C 2.160 178.605 176.600 -0.258 0.000 0.991 171 E CA 1.542 57.832 56.400 -0.183 0.000 0.799 171 E CB -0.200 29.475 29.700 -0.043 0.000 0.748 171 E HN 0.613 nan 8.360 nan 0.000 0.449 172 Q N 0.028 119.717 119.800 -0.185 0.000 2.084 172 Q HA -0.150 4.178 4.340 -0.020 0.000 0.202 172 Q C 2.237 178.091 176.000 -0.244 0.000 0.978 172 Q CA 1.377 57.077 55.803 -0.173 0.000 0.844 172 Q CB -0.180 28.487 28.738 -0.118 0.000 0.898 172 Q HN 0.338 nan 8.270 nan 0.000 0.426 173 A N 0.855 123.498 122.820 -0.296 0.000 1.877 173 A HA -0.233 4.075 4.320 -0.020 0.000 0.216 173 A C 2.081 179.391 177.584 -0.456 0.000 1.186 173 A CA 1.689 53.528 52.037 -0.331 0.000 0.620 173 A CB -0.520 18.279 19.000 -0.336 0.000 0.822 173 A HN 0.348 nan 8.150 nan 0.000 0.443 174 M N -0.629 118.559 119.600 -0.686 0.000 2.080 174 M HA -0.172 4.296 4.480 -0.020 0.000 0.260 174 M C 2.129 177.862 176.300 -0.945 0.000 1.068 174 M CA 1.795 56.541 55.300 -0.923 0.000 1.109 174 M CB -0.508 31.368 32.600 -1.207 0.000 1.342 174 M HN 0.404 nan 8.290 nan 0.000 0.405 175 Q N -0.631 118.767 119.800 -0.669 0.000 2.050 175 Q HA -0.151 4.177 4.340 -0.020 0.000 0.202 175 Q C 2.173 178.042 176.000 -0.217 0.000 0.980 175 Q CA 2.498 58.088 55.803 -0.354 0.000 0.840 175 Q CB -1.000 27.657 28.738 -0.136 0.000 0.898 175 Q HN 0.795 nan 8.270 nan 0.000 0.424 176 T N -2.189 112.240 114.554 -0.207 0.000 2.942 176 T HA 0.018 4.356 4.350 -0.020 0.000 0.265 176 T C 1.740 176.366 174.700 -0.124 0.000 1.062 176 T CA 0.581 62.600 62.100 -0.133 0.000 1.139 176 T CB 0.028 68.828 68.868 -0.114 0.000 0.883 176 T HN 0.174 nan 8.240 nan 0.000 0.468 177 R N -0.059 120.337 120.500 -0.173 0.000 2.237 177 R HA 0.367 4.695 4.340 -0.020 0.000 0.195 177 R C 1.629 177.877 176.300 -0.085 0.000 0.956 177 R CA 0.293 56.319 56.100 -0.124 0.000 1.029 177 R CB 0.366 30.581 30.300 -0.141 0.000 0.972 177 R HN 0.306 nan 8.270 nan 0.000 0.493 178 V N -0.898 118.931 119.914 -0.142 0.000 3.134 178 V HA 0.021 4.130 4.120 -0.020 0.000 0.222 178 V C 1.456 177.629 176.094 0.131 0.000 1.247 178 V CA 0.449 62.744 62.300 -0.008 0.000 1.281 178 V CB -0.349 31.438 31.823 -0.059 0.000 1.169 178 V HN -0.032 nan 8.190 nan 0.000 0.512 179 F N 1.512 121.384 119.950 -0.130 0.000 2.046 179 F HA -0.178 4.337 4.527 -0.020 0.000 0.297 179 F C 2.636 178.352 175.800 -0.141 0.000 1.123 179 F CA 1.627 59.513 58.000 -0.190 0.000 1.199 179 F CB -1.321 37.481 39.000 -0.331 0.000 0.972 179 F HN 0.187 nan 8.300 nan 0.000 0.474 180 Q N -0.151 119.694 119.800 0.075 0.000 2.030 180 Q HA -0.185 4.143 4.340 -0.020 0.000 0.204 180 Q C -0.227 175.782 176.000 0.014 0.000 0.986 180 Q CA 2.167 57.973 55.803 0.005 0.000 0.843 180 Q CB -1.535 27.189 28.738 -0.022 0.000 0.904 180 Q HN 0.258 nan 8.270 nan 0.000 0.420 181 P HA -0.162 nan 4.420 nan 0.000 0.216 181 P C 0.632 177.963 177.300 0.052 0.000 1.150 181 P CA 1.247 64.366 63.100 0.031 0.000 0.837 181 P CB 0.031 31.751 31.700 0.034 0.000 0.786 182 L N -1.474 119.804 121.223 0.092 0.000 2.612 182 L HA 0.137 4.465 4.340 -0.020 0.000 0.230 182 L C 0.391 177.304 176.870 0.072 0.000 1.140 182 L CA 0.116 55.024 54.840 0.114 0.000 0.896 182 L CB -0.718 41.477 42.059 0.227 0.000 1.065 182 L HN -0.032 nan 8.230 nan 0.000 0.447 183 K N 0.828 121.247 120.400 0.031 0.000 3.096 183 K HA -0.172 4.137 4.320 -0.020 0.000 0.266 183 K C -0.295 176.281 176.600 -0.040 0.000 1.043 183 K CA 0.399 56.681 56.287 -0.009 0.000 0.758 183 K CB -1.687 30.816 32.500 0.004 0.000 1.260 183 K HN 0.329 nan 8.250 nan 0.000 0.481 184 L N 1.272 122.445 121.223 -0.084 0.000 2.449 184 L HA 0.149 4.477 4.340 -0.020 0.000 0.255 184 L C 0.932 177.552 176.870 -0.416 0.000 1.167 184 L CA -0.519 54.192 54.840 -0.216 0.000 1.090 184 L CB 0.185 42.082 42.059 -0.270 0.000 1.385 184 L HN 0.175 nan 8.230 nan 0.000 0.411 185 N N 0.083 118.576 118.700 -0.345 0.000 2.461 185 N HA -0.021 4.707 4.740 -0.020 0.000 0.188 185 N C 0.276 175.170 175.510 -1.026 0.000 1.134 185 N CA 0.521 53.232 53.050 -0.564 0.000 0.878 185 N CB 0.222 38.488 38.487 -0.368 0.000 0.972 185 N HN 0.573 nan 8.380 nan 0.000 0.456 186 H N -1.293 117.408 119.070 -0.615 0.000 2.676 186 H HA 0.304 4.848 4.556 -0.020 0.000 0.238 186 H C -0.646 174.140 175.328 -0.903 0.000 1.276 186 H CA -0.167 55.549 56.048 -0.554 0.000 0.983 186 H CB 0.482 30.170 29.762 -0.123 0.000 2.000 186 H HN -0.178 nan 8.280 nan 0.000 0.584 187 T N 0.497 114.165 114.554 -1.478 0.000 2.812 187 T HA 0.391 4.729 4.350 -0.020 0.000 0.282 187 T C -1.082 172.632 174.700 -1.643 0.000 0.990 187 T CA -0.633 60.638 62.100 -1.382 0.000 0.960 187 T CB 1.124 69.096 68.868 -1.493 0.000 0.948 187 T HN 0.273 nan 8.240 nan 0.000 0.438 188 W N 1.700 122.679 121.300 -0.536 0.000 3.107 188 W HA 0.591 5.240 4.660 -0.018 0.000 0.331 188 W C 0.487 176.879 176.519 -0.211 0.000 1.204 188 W CA -0.852 56.311 57.345 -0.302 0.000 1.184 188 W CB 0.968 30.257 29.460 -0.286 0.000 1.421 188 W HN 0.463 nan 8.180 nan 0.000 0.544 189 I N 1.163 121.832 120.570 0.164 0.000 2.731 189 I HA 0.026 4.185 4.170 -0.020 0.000 0.260 189 I C -0.072 176.051 176.117 0.011 0.000 1.138 189 I CA 0.644 61.983 61.300 0.064 0.000 1.461 189 I CB 0.013 38.060 38.000 0.078 0.000 1.128 189 I HN 0.370 nan 8.210 nan 0.000 0.438 190 N N -0.040 118.676 118.700 0.028 0.000 2.399 190 N HA 0.306 5.034 4.740 -0.020 0.000 0.280 190 N C -0.934 174.469 175.510 -0.177 0.000 1.008 190 N CA -0.383 52.624 53.050 -0.071 0.000 0.894 190 N CB 2.495 40.947 38.487 -0.057 0.000 1.273 190 N HN -0.227 nan 8.380 nan 0.000 0.486 191 V N 3.695 123.411 119.914 -0.329 0.000 2.479 191 V HA 0.167 4.275 4.120 -0.020 0.000 0.281 191 V C -1.760 174.005 176.094 -0.548 0.000 1.031 191 V CA -0.985 60.959 62.300 -0.593 0.000 1.038 191 V CB 0.013 31.425 31.823 -0.686 0.000 0.981 191 V HN 0.600 nan 8.190 nan 0.000 0.478 192 P HA 0.260 nan 4.420 nan 0.000 0.274 192 P C -2.129 174.943 177.300 -0.380 0.000 1.237 192 P CA -1.678 61.102 63.100 -0.532 0.000 0.793 192 P CB 0.165 31.467 31.700 -0.664 0.000 0.977 193 P HA -0.220 nan 4.420 nan 0.000 0.216 193 P C 1.205 178.417 177.300 -0.148 0.000 1.150 193 P CA 1.957 64.966 63.100 -0.151 0.000 0.843 193 P CB -0.375 31.263 31.700 -0.102 0.000 0.787 194 A N -0.219 122.495 122.820 -0.176 0.000 2.070 194 A HA -0.169 4.139 4.320 -0.020 0.000 0.220 194 A C 1.761 179.264 177.584 -0.134 0.000 1.159 194 A CA 1.438 53.396 52.037 -0.133 0.000 0.656 194 A CB -0.680 18.245 19.000 -0.124 0.000 0.800 194 A HN 0.137 nan 8.150 nan 0.000 0.453 195 E N -0.475 119.583 120.200 -0.236 0.000 2.498 195 E HA 0.033 4.371 4.350 -0.020 0.000 0.203 195 E C 1.075 177.594 176.600 -0.136 0.000 1.013 195 E CA 0.067 56.350 56.400 -0.194 0.000 0.927 195 E CB -0.081 29.384 29.700 -0.391 0.000 1.012 195 E HN 0.743 nan 8.360 nan 0.000 0.482 196 E N 1.576 121.708 120.200 -0.114 0.000 2.160 196 E HA -0.204 4.134 4.350 -0.020 0.000 0.195 196 E C 1.853 178.474 176.600 0.035 0.000 0.991 196 E CA 1.213 57.600 56.400 -0.021 0.000 0.810 196 E CB -0.145 29.551 29.700 -0.007 0.000 0.742 196 E HN 0.291 nan 8.360 nan 0.000 0.466 197 K N 0.432 120.845 120.400 0.022 0.000 2.211 197 K HA -0.151 4.157 4.320 -0.020 0.000 0.204 197 K C 1.059 177.693 176.600 0.056 0.000 1.047 197 K CA 1.791 58.106 56.287 0.046 0.000 0.935 197 K CB -0.210 32.310 32.500 0.033 0.000 0.728 197 K HN 0.072 nan 8.250 nan 0.000 0.452 198 N N -0.530 118.198 118.700 0.047 0.000 2.299 198 N HA -0.007 4.721 4.740 -0.020 0.000 0.187 198 N C -0.658 174.899 175.510 0.078 0.000 1.099 198 N CA -0.305 52.776 53.050 0.052 0.000 0.867 198 N CB 0.221 38.737 38.487 0.048 0.000 0.974 198 N HN 0.215 nan 8.380 nan 0.000 0.477 199 Y N 2.260 122.496 120.300 -0.106 0.000 2.539 199 Y HA 0.339 4.880 4.550 -0.016 0.000 0.352 199 Y C 0.392 176.203 175.900 -0.148 0.000 1.004 199 Y CA -1.417 56.577 58.100 -0.176 0.000 1.278 199 Y CB 0.195 38.481 38.460 -0.291 0.000 1.136 199 Y HN 0.016 nan 8.280 nan 0.000 0.528 200 A N 6.042 128.913 122.820 0.086 0.000 2.448 200 A HA 0.029 4.337 4.320 -0.020 0.000 0.239 200 A C -1.129 176.456 177.584 0.002 0.000 1.080 200 A CA -0.156 51.902 52.037 0.035 0.000 0.779 200 A CB 0.317 19.282 19.000 -0.058 0.000 1.026 200 A HN 0.930 nan 8.150 nan 0.000 0.499 201 W N -0.066 121.258 121.300 0.041 0.000 2.449 201 W HA 0.512 5.169 4.660 -0.004 0.000 0.331 201 W C 0.795 177.034 176.519 -0.466 0.000 1.119 201 W CA 0.388 57.569 57.345 -0.274 0.000 1.240 201 W CB 1.418 30.571 29.460 -0.512 0.000 1.251 201 W HN 0.938 nan 8.180 nan 0.000 0.576 202 G N 1.115 109.737 108.800 -0.297 0.000 2.477 202 G HA2 0.514 4.462 3.960 -0.020 0.000 0.304 202 G HA3 0.514 4.462 3.960 -0.020 0.000 0.304 202 G C -2.155 172.339 174.900 -0.678 0.000 1.175 202 G CA -0.447 44.207 45.100 -0.743 0.000 0.907 202 G HN 0.420 nan 8.290 nan 0.000 0.509 203 Y N -0.424 119.798 120.300 -0.130 0.000 2.338 203 Y HA 0.547 5.083 4.550 -0.023 0.000 0.333 203 Y C 0.412 176.308 175.900 -0.007 0.000 0.968 203 Y CA -0.792 57.284 58.100 -0.039 0.000 1.123 203 Y CB 2.358 40.797 38.460 -0.035 0.000 1.165 203 Y HN 0.518 nan 8.280 nan 0.000 0.452 204 R N 2.986 123.544 120.500 0.097 0.000 2.483 204 R HA 0.300 4.628 4.340 -0.020 0.000 0.303 204 R C -0.711 175.632 176.300 0.072 0.000 0.987 204 R CA -0.325 55.824 56.100 0.081 0.000 0.881 204 R CB 0.676 31.011 30.300 0.059 0.000 1.177 204 R HN 0.874 nan 8.270 nan 0.000 0.451 205 E N 2.906 123.148 120.200 0.070 0.000 2.360 205 E HA -0.263 4.076 4.350 -0.020 0.000 0.238 205 E C 0.480 177.111 176.600 0.053 0.000 1.186 205 E CA 0.854 57.284 56.400 0.050 0.000 0.719 205 E CB -1.212 28.508 29.700 0.034 0.000 1.236 205 E HN 1.199 nan 8.360 nan 0.000 0.386 206 G N -0.048 108.803 108.800 0.085 0.000 2.184 206 G HA2 -0.378 3.570 3.960 -0.020 0.000 0.264 206 G HA3 -0.378 3.570 3.960 -0.020 0.000 0.264 206 G C 0.237 175.222 174.900 0.142 0.000 0.975 206 G CA 1.047 46.203 45.100 0.093 0.000 0.642 206 G HN 0.299 nan 8.290 nan 0.000 0.536 207 K N 0.732 121.192 120.400 0.101 0.000 2.156 207 K HA 0.676 4.985 4.320 -0.020 0.000 0.271 207 K C 0.462 177.012 176.600 -0.083 0.000 0.995 207 K CA -0.038 56.260 56.287 0.018 0.000 0.890 207 K CB 1.713 34.197 32.500 -0.025 0.000 1.073 207 K HN 0.432 nan 8.250 nan 0.000 0.454 208 A N 2.521 125.187 122.820 -0.257 0.000 2.451 208 A HA 0.373 4.682 4.320 -0.020 0.000 0.266 208 A C -0.038 177.372 177.584 -0.290 0.000 1.119 208 A CA -0.364 51.323 52.037 -0.584 0.000 0.786 208 A CB -0.224 18.257 19.000 -0.865 0.000 1.061 208 A HN 0.536 nan 8.150 nan 0.000 0.503 209 V N 0.946 120.798 119.914 -0.104 0.000 3.114 209 V HA 0.719 4.827 4.120 -0.020 0.000 0.308 209 V C -0.721 175.471 176.094 0.162 0.000 1.168 209 V CA -0.847 61.501 62.300 0.079 0.000 1.015 209 V CB 1.336 33.195 31.823 0.060 0.000 1.050 209 V HN 0.963 nan 8.190 nan 0.000 0.433 210 H N 0.186 119.380 119.070 0.206 0.000 2.797 210 H HA 0.692 5.239 4.556 -0.016 0.000 0.372 210 H C -0.625 174.789 175.328 0.144 0.000 1.168 210 H CA -0.951 55.155 56.048 0.096 0.000 1.163 210 H CB 2.310 31.999 29.762 -0.123 0.000 1.778 210 H HN 0.797 nan 8.280 nan 0.000 0.551 211 V N 2.153 122.246 119.914 0.298 0.000 2.763 211 V HA -0.001 4.107 4.120 -0.020 0.000 0.306 211 V C -0.168 176.042 176.094 0.193 0.000 1.059 211 V CA 0.378 62.811 62.300 0.222 0.000 1.138 211 V CB 0.873 32.828 31.823 0.220 0.000 0.940 211 V HN 0.737 nan 8.190 nan 0.000 0.489 212 S N 7.229 123.028 115.700 0.165 0.000 2.586 212 S HA 0.482 4.940 4.470 -0.020 0.000 0.274 212 S C -2.279 172.411 174.600 0.150 0.000 1.281 212 S CA -0.667 57.615 58.200 0.137 0.000 1.035 212 S CB 1.181 64.443 63.200 0.103 0.000 0.962 212 S HN 0.814 nan 8.310 nan 0.000 0.512 213 P HA 0.455 nan 4.420 nan 0.000 0.269 213 P C -0.160 177.193 177.300 0.089 0.000 1.209 213 P CA -0.067 63.080 63.100 0.079 0.000 0.776 213 P CB 0.470 32.198 31.700 0.045 0.000 0.876 214 G N -0.084 108.758 108.800 0.071 0.000 2.646 214 G HA2 0.547 4.496 3.960 -0.020 0.000 0.291 214 G HA3 0.547 4.496 3.960 -0.020 0.000 0.291 214 G C -1.475 173.423 174.900 -0.003 0.000 1.445 214 G CA -0.479 44.665 45.100 0.072 0.000 0.814 214 G HN 0.525 nan 8.290 nan 0.000 0.495 215 A N 0.292 123.099 122.820 -0.022 0.000 2.520 215 A HA 0.550 4.859 4.320 -0.020 0.000 0.245 215 A C 1.372 178.903 177.584 -0.089 0.000 1.072 215 A CA 0.424 52.424 52.037 -0.061 0.000 0.761 215 A CB -0.411 18.543 19.000 -0.076 0.000 1.004 215 A HN 1.756 nan 8.150 nan 0.000 0.499 216 L N 0.664 121.802 121.223 -0.141 0.000 3.843 216 L HA -0.307 4.021 4.340 -0.020 0.000 0.411 216 L C 1.063 177.717 176.870 -0.361 0.000 1.205 216 L CA 0.623 55.330 54.840 -0.221 0.000 0.945 216 L CB -1.740 40.247 42.059 -0.120 0.000 1.929 216 L HN 1.012 nan 8.230 nan 0.000 0.934 217 D N -0.010 120.132 120.400 -0.429 0.000 2.123 217 D HA -0.103 4.525 4.640 -0.020 0.000 0.200 217 D C 1.962 177.846 176.300 -0.692 0.000 0.976 217 D CA 1.289 54.755 54.000 -0.890 0.000 0.831 217 D CB -0.068 40.385 40.800 -0.577 0.000 0.974 217 D HN 0.424 nan 8.370 nan 0.000 0.469 218 A N 0.876 123.467 122.820 -0.382 0.000 1.908 218 A HA -0.233 4.075 4.320 -0.020 0.000 0.218 218 A C 2.118 179.557 177.584 -0.241 0.000 1.181 218 A CA 1.996 53.910 52.037 -0.205 0.000 0.627 218 A CB -0.706 18.265 19.000 -0.048 0.000 0.818 218 A HN 0.208 nan 8.150 nan 0.000 0.445 219 E N -0.475 119.382 120.200 -0.572 0.000 2.152 219 E HA 0.115 4.454 4.350 -0.020 0.000 0.192 219 E C 1.946 178.416 176.600 -0.217 0.000 0.983 219 E CA 1.260 57.265 56.400 -0.657 0.000 0.818 219 E CB -0.221 28.971 29.700 -0.846 0.000 0.758 219 E HN 0.604 nan 8.360 nan 0.000 0.467 220 A N -0.559 122.126 122.820 -0.224 0.000 2.055 220 A HA 0.114 4.422 4.320 -0.020 0.000 0.205 220 A C 0.801 178.470 177.584 0.141 0.000 1.235 220 A CA 0.549 52.578 52.037 -0.013 0.000 0.822 220 A CB 0.051 19.097 19.000 0.077 0.000 0.903 220 A HN 0.399 nan 8.150 nan 0.000 0.473 221 Y N -4.418 115.914 120.300 0.052 0.000 3.022 221 Y HA 0.444 4.981 4.550 -0.020 0.000 0.275 221 Y C 0.885 176.816 175.900 0.051 0.000 1.071 221 Y CA -0.448 57.696 58.100 0.074 0.000 1.276 221 Y CB -0.438 38.071 38.460 0.080 0.000 1.325 221 Y HN -0.005 nan 8.280 nan 0.000 0.594 222 G N 0.884 109.640 108.800 -0.074 0.000 3.284 222 G HA2 0.370 4.319 3.960 -0.020 0.000 0.236 222 G HA3 0.370 4.319 3.960 -0.020 0.000 0.236 222 G C -0.234 174.653 174.900 -0.021 0.000 1.158 222 G CA 0.078 45.151 45.100 -0.045 0.000 0.774 222 G HN 0.112 nan 8.290 nan 0.000 0.545 223 V N 0.462 120.370 119.914 -0.010 0.000 2.607 223 V HA 0.429 4.538 4.120 -0.020 0.000 0.289 223 V C -0.244 175.776 176.094 -0.123 0.000 1.053 223 V CA -0.412 61.831 62.300 -0.096 0.000 0.996 223 V CB 1.512 33.216 31.823 -0.200 0.000 0.995 223 V HN 0.147 nan 8.190 nan 0.000 0.476 224 K N 2.289 122.577 120.400 -0.186 0.000 2.316 224 K HA 0.803 5.111 4.320 -0.020 0.000 0.251 224 K C -0.563 175.925 176.600 -0.187 0.000 0.934 224 K CA -0.215 55.962 56.287 -0.183 0.000 0.802 224 K CB 2.051 34.362 32.500 -0.315 0.000 1.171 224 K HN 0.708 nan 8.250 nan 0.000 0.426 225 S N -0.002 115.650 115.700 -0.080 0.000 2.656 225 S HA 0.621 5.079 4.470 -0.020 0.000 0.273 225 S C -1.252 173.407 174.600 0.097 0.000 1.168 225 S CA -0.700 57.444 58.200 -0.093 0.000 0.817 225 S CB 0.967 64.072 63.200 -0.158 0.000 1.146 225 S HN 0.682 nan 8.310 nan 0.000 0.475 226 T N 0.067 114.664 114.554 0.072 0.000 2.944 226 T HA 0.534 4.872 4.350 -0.020 0.000 0.284 226 T C 1.205 175.992 174.700 0.145 0.000 1.010 226 T CA -0.542 61.648 62.100 0.151 0.000 1.025 226 T CB 0.859 69.757 68.868 0.049 0.000 1.079 226 T HN 0.438 nan 8.240 nan 0.000 0.516 227 I N 0.694 121.361 120.570 0.162 0.000 2.493 227 I HA -0.037 4.122 4.170 -0.020 0.000 0.254 227 I C 2.291 178.500 176.117 0.155 0.000 1.160 227 I CA 1.415 62.814 61.300 0.164 0.000 1.445 227 I CB -0.590 37.522 38.000 0.186 0.000 1.086 227 I HN 0.810 nan 8.210 nan 0.000 0.433 228 E N -0.085 120.092 120.200 -0.037 0.000 2.072 228 E HA -0.207 4.131 4.350 -0.020 0.000 0.190 228 E C 1.626 178.285 176.600 0.098 0.000 0.982 228 E CA 1.369 57.742 56.400 -0.044 0.000 0.803 228 E CB -0.151 29.409 29.700 -0.234 0.000 0.755 228 E HN 0.468 nan 8.360 nan 0.000 0.453 229 D N 0.095 120.528 120.400 0.054 0.000 2.178 229 D HA -0.097 4.531 4.640 -0.020 0.000 0.202 229 D C 1.787 178.183 176.300 0.161 0.000 0.974 229 D CA 0.841 54.874 54.000 0.056 0.000 0.841 229 D CB 0.041 40.800 40.800 -0.068 0.000 0.953 229 D HN 0.063 nan 8.370 nan 0.000 0.478 230 M N 0.140 119.854 119.600 0.191 0.000 2.254 230 M HA 0.052 4.521 4.480 -0.020 0.000 0.265 230 M C 2.159 178.634 176.300 0.292 0.000 1.066 230 M CA 0.540 56.016 55.300 0.293 0.000 1.123 230 M CB -0.941 31.814 32.600 0.259 0.000 1.388 230 M HN -0.028 nan 8.290 nan 0.000 0.425 231 A N -0.095 122.874 122.820 0.248 0.000 1.898 231 A HA -0.177 4.132 4.320 -0.020 0.000 0.216 231 A C 2.374 180.031 177.584 0.121 0.000 1.181 231 A CA 1.739 53.884 52.037 0.181 0.000 0.620 231 A CB -0.657 18.488 19.000 0.241 0.000 0.819 231 A HN 0.457 nan 8.150 nan 0.000 0.442 232 R N -1.352 119.243 120.500 0.159 0.000 2.115 232 R HA -0.150 4.178 4.340 -0.020 0.000 0.230 232 R C 2.114 178.518 176.300 0.174 0.000 1.111 232 R CA 1.381 57.555 56.100 0.123 0.000 0.976 232 R CB -0.355 30.019 30.300 0.124 0.000 0.870 232 R HN 0.837 nan 8.270 nan 0.000 0.445 233 W N 0.373 121.694 121.300 0.035 0.000 2.358 233 W HA -0.184 4.464 4.660 -0.019 0.000 0.303 233 W C 1.344 177.814 176.519 -0.082 0.000 1.208 233 W CA 1.095 58.460 57.345 0.034 0.000 1.274 233 W CB -0.036 29.496 29.460 0.119 0.000 1.138 233 W HN -0.044 nan 8.180 nan 0.000 0.515 234 V N 1.487 121.338 119.914 -0.106 0.000 2.343 234 V HA -0.341 3.767 4.120 -0.020 0.000 0.247 234 V C 2.392 178.152 176.094 -0.557 0.000 1.051 234 V CA 2.293 64.321 62.300 -0.453 0.000 1.036 234 V CB -1.005 30.683 31.823 -0.226 0.000 0.654 234 V HN 0.248 nan 8.190 nan 0.000 0.451 235 Q N -0.326 119.297 119.800 -0.295 0.000 2.124 235 Q HA -0.173 4.156 4.340 -0.020 0.000 0.202 235 Q C 2.471 178.285 176.000 -0.309 0.000 0.977 235 Q CA 1.890 57.529 55.803 -0.273 0.000 0.850 235 Q CB -0.261 28.390 28.738 -0.145 0.000 0.901 235 Q HN 0.591 nan 8.270 nan 0.000 0.429 236 S N 0.868 116.403 115.700 -0.274 0.000 2.383 236 S HA -0.077 4.382 4.470 -0.020 0.000 0.227 236 S C 1.519 175.872 174.600 -0.412 0.000 1.026 236 S CA 0.881 58.931 58.200 -0.250 0.000 0.981 236 S CB -0.143 62.989 63.200 -0.113 0.000 0.818 236 S HN 0.383 nan 8.310 nan 0.000 0.472 237 N N 1.036 119.316 118.700 -0.700 0.000 2.409 237 N HA 0.133 4.861 4.740 -0.020 0.000 0.179 237 N C 1.546 176.581 175.510 -0.792 0.000 1.032 237 N CA 0.463 53.019 53.050 -0.823 0.000 0.898 237 N CB -0.095 37.678 38.487 -1.189 0.000 0.971 237 N HN 0.335 nan 8.380 nan 0.000 0.441 238 L N 0.556 121.284 121.223 -0.826 0.000 2.109 238 L HA -0.018 4.310 4.340 -0.020 0.000 0.207 238 L C 0.551 177.242 176.870 -0.298 0.000 1.086 238 L CA 1.124 55.640 54.840 -0.539 0.000 0.760 238 L CB 0.131 41.909 42.059 -0.468 0.000 0.910 238 L HN -0.081 nan 8.230 nan 0.000 0.437 239 K N -0.291 119.945 120.400 -0.273 0.000 2.842 239 K HA 0.201 4.509 4.320 -0.020 0.000 0.176 239 K C -1.896 174.613 176.600 -0.153 0.000 1.080 239 K CA -1.194 54.985 56.287 -0.179 0.000 0.954 239 K CB 1.264 33.674 32.500 -0.150 0.000 1.203 239 K HN -0.087 nan 8.250 nan 0.000 0.611 240 P HA -0.151 nan 4.420 nan 0.000 0.222 240 P C 1.047 178.305 177.300 -0.071 0.000 1.147 240 P CA 0.908 63.944 63.100 -0.107 0.000 0.790 240 P CB 0.277 31.919 31.700 -0.097 0.000 0.780 241 L N -0.366 120.816 121.223 -0.070 0.000 2.362 241 L HA -0.096 4.232 4.340 -0.020 0.000 0.219 241 L C 1.821 178.663 176.870 -0.047 0.000 1.134 241 L CA 1.135 55.944 54.840 -0.052 0.000 0.807 241 L CB -0.892 41.136 42.059 -0.051 0.000 0.927 241 L HN -0.093 nan 8.230 nan 0.000 0.447 242 D N 0.101 120.468 120.400 -0.056 0.000 2.347 242 D HA 0.095 4.723 4.640 -0.020 0.000 0.215 242 D C 0.838 177.117 176.300 -0.035 0.000 0.976 242 D CA 0.549 54.520 54.000 -0.048 0.000 0.884 242 D CB 0.130 40.895 40.800 -0.058 0.000 0.915 242 D HN 0.224 nan 8.370 nan 0.000 0.526 243 I N 1.603 122.153 120.570 -0.033 0.000 2.471 243 I HA 0.002 4.160 4.170 -0.020 0.000 0.286 243 I C 1.419 177.529 176.117 -0.011 0.000 1.079 243 I CA -0.250 61.040 61.300 -0.016 0.000 1.398 243 I CB 0.827 38.821 38.000 -0.009 0.000 1.403 243 I HN -0.161 nan 8.210 nan 0.000 0.530 244 N N 4.053 122.750 118.700 -0.006 0.000 2.300 244 N HA -0.064 4.664 4.740 -0.020 0.000 0.179 244 N C 0.092 175.600 175.510 -0.003 0.000 1.016 244 N CA 0.730 53.777 53.050 -0.006 0.000 0.876 244 N CB 0.117 38.600 38.487 -0.006 0.000 0.979 244 N HN 0.571 nan 8.380 nan 0.000 0.432 245 E N 1.395 121.596 120.200 0.003 0.000 2.265 245 E HA 0.076 4.414 4.350 -0.020 0.000 0.272 245 E C 0.802 177.405 176.600 0.005 0.000 1.067 245 E CA 0.069 56.472 56.400 0.004 0.000 0.900 245 E CB 0.845 30.551 29.700 0.009 0.000 1.017 245 E HN 0.125 nan 8.360 nan 0.000 0.431 246 K N 1.261 121.662 120.400 0.002 0.000 2.009 246 K HA -0.194 4.114 4.320 -0.020 0.000 0.210 246 K C 1.969 178.574 176.600 0.008 0.000 1.049 246 K CA 1.994 58.282 56.287 0.002 0.000 0.929 246 K CB -0.305 32.195 32.500 -0.000 0.000 0.714 246 K HN 0.619 nan 8.250 nan 0.000 0.440 247 T N 0.173 114.732 114.554 0.009 0.000 2.881 247 T HA -0.106 4.232 4.350 -0.020 0.000 0.270 247 T C 1.828 176.543 174.700 0.026 0.000 1.068 247 T CA 0.877 62.986 62.100 0.015 0.000 1.131 247 T CB -0.166 68.707 68.868 0.009 0.000 0.871 247 T HN 0.054 nan 8.240 nan 0.000 0.479 248 L N 1.058 122.297 121.223 0.027 0.000 2.131 248 L HA 0.150 4.478 4.340 -0.020 0.000 0.206 248 L C 2.785 179.681 176.870 0.044 0.000 1.087 248 L CA 1.702 56.571 54.840 0.048 0.000 0.767 248 L CB -0.979 41.113 42.059 0.054 0.000 0.917 248 L HN 0.383 nan 8.230 nan 0.000 0.441 249 Q N -0.937 118.877 119.800 0.022 0.000 2.061 249 Q HA -0.278 4.051 4.340 -0.020 0.000 0.204 249 Q C 2.220 178.227 176.000 0.011 0.000 0.984 249 Q CA 2.121 57.927 55.803 0.006 0.000 0.846 249 Q CB -0.174 28.561 28.738 -0.005 0.000 0.902 249 Q HN 0.660 nan 8.270 nan 0.000 0.421 250 Q N -0.728 119.083 119.800 0.019 0.000 2.046 250 Q HA -0.119 4.210 4.340 -0.020 0.000 0.200 250 Q C 2.061 178.092 176.000 0.051 0.000 0.975 250 Q CA 1.236 57.055 55.803 0.027 0.000 0.836 250 Q CB -0.265 28.489 28.738 0.028 0.000 0.896 250 Q HN 0.604 nan 8.270 nan 0.000 0.428 251 G N 0.969 109.808 108.800 0.065 0.000 2.440 251 G HA2 -0.249 3.700 3.960 -0.020 0.000 0.218 251 G HA3 -0.249 3.700 3.960 -0.020 0.000 0.218 251 G C 1.392 176.365 174.900 0.122 0.000 1.154 251 G CA 0.679 45.839 45.100 0.100 0.000 0.767 251 G HN 0.253 nan 8.290 nan 0.000 0.552 252 I N 0.171 120.796 120.570 0.092 0.000 2.226 252 I HA -0.226 3.932 4.170 -0.020 0.000 0.245 252 I C 3.027 179.181 176.117 0.061 0.000 1.100 252 I CA 1.267 62.611 61.300 0.074 0.000 1.374 252 I CB -0.307 37.683 38.000 -0.017 0.000 1.057 252 I HN 0.261 nan 8.210 nan 0.000 0.413 253 Q N 0.478 120.297 119.800 0.033 0.000 2.124 253 Q HA -0.167 4.162 4.340 -0.020 0.000 0.202 253 Q C 2.353 178.387 176.000 0.058 0.000 0.977 253 Q CA 1.319 57.132 55.803 0.018 0.000 0.850 253 Q CB -0.100 28.637 28.738 -0.002 0.000 0.901 253 Q HN 0.527 nan 8.270 nan 0.000 0.429 254 L N -0.065 121.218 121.223 0.100 0.000 2.141 254 L HA -0.113 4.216 4.340 -0.020 0.000 0.209 254 L C 2.366 179.390 176.870 0.258 0.000 1.094 254 L CA 0.707 55.643 54.840 0.161 0.000 0.763 254 L CB -0.469 41.694 42.059 0.174 0.000 0.908 254 L HN 0.195 nan 8.230 nan 0.000 0.437 255 A N -0.776 122.195 122.820 0.251 0.000 2.067 255 A HA -0.171 4.138 4.320 -0.020 0.000 0.219 255 A C 2.072 179.880 177.584 0.374 0.000 1.158 255 A CA 1.124 53.367 52.037 0.344 0.000 0.661 255 A CB -0.227 19.014 19.000 0.401 0.000 0.801 255 A HN 0.480 nan 8.150 nan 0.000 0.452 256 Q N -0.137 119.793 119.800 0.217 0.000 2.247 256 Q HA 0.192 4.520 4.340 -0.020 0.000 0.204 256 Q C -0.107 175.905 176.000 0.020 0.000 0.872 256 Q CA -0.323 55.544 55.803 0.107 0.000 0.951 256 Q CB 0.420 29.141 28.738 -0.028 0.000 1.099 256 Q HN 0.498 nan 8.270 nan 0.000 0.501 257 S N 0.872 116.565 115.700 -0.012 0.000 2.579 257 S HA 0.209 4.667 4.470 -0.020 0.000 0.275 257 S C 0.047 174.419 174.600 -0.380 0.000 1.345 257 S CA -0.104 57.929 58.200 -0.279 0.000 1.031 257 S CB 0.555 63.456 63.200 -0.499 0.000 0.892 257 S HN 0.229 nan 8.310 nan 0.000 0.529 258 R N 1.495 121.750 120.500 -0.408 0.000 2.198 258 R HA 0.247 4.576 4.340 -0.020 0.000 0.339 258 R C -0.364 175.735 176.300 -0.336 0.000 1.020 258 R CA -0.147 55.823 56.100 -0.217 0.000 0.864 258 R CB 0.443 30.615 30.300 -0.214 0.000 1.105 258 R HN 0.689 nan 8.270 nan 0.000 0.463 259 Y N 0.718 121.013 120.300 -0.009 0.000 2.479 259 Y HA 0.144 4.682 4.550 -0.019 0.000 0.283 259 Y C 0.121 175.677 175.900 -0.574 0.000 1.109 259 Y CA 0.289 58.214 58.100 -0.292 0.000 1.239 259 Y CB 0.535 38.841 38.460 -0.256 0.000 1.108 259 Y HN 0.466 nan 8.280 nan 0.000 0.548 260 W N -0.315 121.154 121.300 0.281 0.000 3.167 260 W HA 0.553 5.201 4.660 -0.019 0.000 0.324 260 W C -0.940 175.688 176.519 0.182 0.000 1.230 260 W CA -1.028 56.438 57.345 0.203 0.000 1.184 260 W CB 1.110 30.674 29.460 0.173 0.000 1.414 260 W HN -0.456 nan 8.180 nan 0.000 0.551 261 Q N 1.318 121.316 119.800 0.330 0.000 2.356 261 Q HA 0.654 4.983 4.340 -0.020 0.000 0.270 261 Q C -1.219 174.803 176.000 0.037 0.000 1.058 261 Q CA -0.500 55.330 55.803 0.044 0.000 0.802 261 Q CB 2.431 31.126 28.738 -0.073 0.000 1.303 261 Q HN 0.450 nan 8.270 nan 0.000 0.444 262 T N 2.492 117.018 114.554 -0.046 0.000 3.050 262 T HA 0.593 4.931 4.350 -0.020 0.000 0.310 262 T C 0.444 175.098 174.700 -0.077 0.000 0.978 262 T CA 0.708 62.792 62.100 -0.027 0.000 1.013 262 T CB 0.608 69.485 68.868 0.014 0.000 1.000 262 T HN 1.061 nan 8.240 nan 0.000 0.447 263 G N 5.142 113.893 108.800 -0.081 0.000 2.596 263 G HA2 -0.269 3.679 3.960 -0.020 0.000 0.304 263 G HA3 -0.269 3.679 3.960 -0.020 0.000 0.304 263 G C 0.358 175.174 174.900 -0.140 0.000 1.189 263 G CA 0.641 45.691 45.100 -0.084 0.000 0.986 263 G HN 0.695 nan 8.290 nan 0.000 0.548 264 D N 1.025 121.350 120.400 -0.124 0.000 2.349 264 D HA 0.185 4.813 4.640 -0.020 0.000 0.214 264 D C 1.167 177.350 176.300 -0.195 0.000 1.063 264 D CA 0.226 54.141 54.000 -0.141 0.000 0.847 264 D CB 0.265 41.026 40.800 -0.065 0.000 0.933 264 D HN 0.385 nan 8.370 nan 0.000 0.513 265 M N 0.712 120.192 119.600 -0.200 0.000 2.423 265 M HA 0.296 4.764 4.480 -0.020 0.000 0.335 265 M C -1.603 174.549 176.300 -0.247 0.000 1.177 265 M CA -0.452 54.792 55.300 -0.093 0.000 1.038 265 M CB 1.501 34.151 32.600 0.083 0.000 1.641 265 M HN -0.229 nan 8.290 nan 0.000 0.455 266 Y N 1.747 122.159 120.300 0.186 0.000 2.393 266 Y HA 0.392 4.930 4.550 -0.020 0.000 0.341 266 Y C -0.288 175.773 175.900 0.268 0.000 0.988 266 Y CA -0.665 57.556 58.100 0.201 0.000 1.078 266 Y CB 1.596 40.137 38.460 0.136 0.000 1.203 266 Y HN 0.589 nan 8.280 nan 0.000 0.453 267 Q N 1.943 122.025 119.800 0.471 0.000 2.296 267 Q HA 0.560 4.888 4.340 -0.020 0.000 0.257 267 Q C -0.023 176.279 176.000 0.504 0.000 0.942 267 Q CA -0.209 55.877 55.803 0.472 0.000 0.939 267 Q CB 1.200 30.238 28.738 0.500 0.000 1.198 267 Q HN 0.895 nan 8.270 nan 0.000 0.429 268 G N 2.791 111.860 108.800 0.448 0.000 2.782 268 G HA2 0.490 4.439 3.960 -0.020 0.000 0.201 268 G HA3 0.490 4.439 3.960 -0.020 0.000 0.201 268 G C -0.941 174.147 174.900 0.314 0.000 1.374 268 G CA -0.799 44.594 45.100 0.488 0.000 1.039 268 G HN 0.584 nan 8.290 nan 0.000 0.576 269 L N 1.131 122.512 121.223 0.263 0.000 2.272 269 L HA 0.459 4.787 4.340 -0.020 0.000 0.284 269 L C 1.330 178.258 176.870 0.097 0.000 1.045 269 L CA 0.417 55.278 54.840 0.034 0.000 0.842 269 L CB 0.548 42.621 42.059 0.023 0.000 1.224 269 L HN 1.044 nan 8.230 nan 0.000 0.430 270 G N 2.148 110.977 108.800 0.047 0.000 4.039 270 G HA2 -0.305 3.644 3.960 -0.020 0.000 0.220 270 G HA3 -0.305 3.644 3.960 -0.020 0.000 0.220 270 G C 0.008 174.962 174.900 0.089 0.000 1.391 270 G CA -0.194 44.929 45.100 0.038 0.000 0.920 270 G HN 0.503 nan 8.290 nan 0.000 0.599 271 W N 2.307 123.733 121.300 0.210 0.000 2.137 271 W HA 0.576 5.224 4.660 -0.019 0.000 0.344 271 W C 0.834 177.494 176.519 0.235 0.000 1.286 271 W CA -0.099 57.361 57.345 0.192 0.000 1.240 271 W CB 0.399 29.938 29.460 0.131 0.000 1.141 271 W HN 0.343 nan 8.180 nan 0.000 0.579 272 E N 1.393 121.937 120.200 0.573 0.000 2.256 272 E HA 0.578 4.916 4.350 -0.020 0.000 0.267 272 E C -0.887 176.005 176.600 0.487 0.000 0.892 272 E CA -1.128 55.577 56.400 0.509 0.000 0.775 272 E CB 1.866 31.865 29.700 0.498 0.000 1.207 272 E HN 0.175 nan 8.360 nan 0.000 0.420 273 M N 1.801 121.641 119.600 0.401 0.000 2.550 273 M HA 0.501 4.969 4.480 -0.020 0.000 0.292 273 M C -1.574 174.949 176.300 0.372 0.000 1.221 273 M CA -0.385 55.090 55.300 0.293 0.000 0.873 273 M CB 1.788 34.492 32.600 0.174 0.000 1.727 273 M HN 0.313 nan 8.290 nan 0.000 0.459 274 L N 0.141 121.551 121.223 0.312 0.000 2.376 274 L HA 0.561 4.890 4.340 -0.020 0.000 0.258 274 L C -0.850 176.199 176.870 0.299 0.000 1.013 274 L CA -0.695 54.342 54.840 0.328 0.000 0.822 274 L CB 1.932 44.098 42.059 0.179 0.000 1.388 274 L HN 0.552 nan 8.230 nan 0.000 0.413 275 D N 0.714 121.283 120.400 0.282 0.000 2.382 275 D HA 0.026 4.654 4.640 -0.020 0.000 0.245 275 D C -1.029 175.423 176.300 0.254 0.000 1.120 275 D CA 0.168 54.295 54.000 0.212 0.000 0.890 275 D CB 1.279 42.174 40.800 0.158 0.000 1.201 275 D HN 0.348 nan 8.370 nan 0.000 0.433 276 W N 4.272 125.627 121.300 0.092 0.000 2.520 276 W HA 0.284 4.933 4.660 -0.020 0.000 0.323 276 W C -2.322 174.248 176.519 0.084 0.000 1.062 276 W CA -1.885 55.532 57.345 0.121 0.000 1.215 276 W CB 1.370 30.919 29.460 0.149 0.000 1.340 276 W HN 0.220 nan 8.180 nan 0.000 0.516 277 P HA 0.098 nan 4.420 nan 0.000 0.271 277 P C -0.393 176.591 177.300 -0.528 0.000 1.216 277 P CA 0.108 62.462 63.100 -1.242 0.000 0.776 277 P CB 1.482 32.599 31.700 -0.972 0.000 0.881 278 V N 0.045 119.678 119.914 -0.467 0.000 2.834 278 V HA 0.423 4.532 4.120 -0.020 0.000 0.313 278 V C 0.270 176.135 176.094 -0.382 0.000 1.060 278 V CA -1.141 61.012 62.300 -0.246 0.000 0.989 278 V CB 1.275 33.005 31.823 -0.155 0.000 1.041 278 V HN 0.658 nan 8.190 nan 0.000 0.459 279 N N 3.880 122.375 118.700 -0.341 0.000 2.406 279 N HA 0.283 5.011 4.740 -0.020 0.000 0.251 279 N C -1.420 173.766 175.510 -0.541 0.000 1.069 279 N CA -1.662 51.150 53.050 -0.397 0.000 0.947 279 N CB 1.650 39.980 38.487 -0.262 0.000 1.111 279 N HN 0.592 nan 8.380 nan 0.000 0.497 280 P HA -0.151 nan 4.420 nan 0.000 0.217 280 P C 0.156 177.121 177.300 -0.559 0.000 1.148 280 P CA 1.302 63.794 63.100 -1.015 0.000 0.828 280 P CB 0.326 30.941 31.700 -1.808 0.000 0.783 281 D N -0.878 119.267 120.400 -0.425 0.000 2.312 281 D HA -0.074 4.555 4.640 -0.020 0.000 0.211 281 D C 2.166 178.342 176.300 -0.206 0.000 0.964 281 D CA 0.840 54.682 54.000 -0.264 0.000 0.877 281 D CB -0.543 40.131 40.800 -0.210 0.000 0.924 281 D HN 0.123 nan 8.370 nan 0.000 0.515 282 S N -0.509 115.051 115.700 -0.233 0.000 2.414 282 S HA -0.028 4.431 4.470 -0.020 0.000 0.227 282 S C 1.811 176.334 174.600 -0.130 0.000 1.022 282 S CA 0.585 58.686 58.200 -0.164 0.000 0.958 282 S CB -0.033 63.067 63.200 -0.166 0.000 0.797 282 S HN 0.425 nan 8.310 nan 0.000 0.493 283 I N -2.125 118.335 120.570 -0.184 0.000 3.172 283 I HA 0.224 4.382 4.170 -0.020 0.000 0.278 283 I C 1.975 178.078 176.117 -0.024 0.000 1.174 283 I CA 0.236 61.489 61.300 -0.078 0.000 1.445 283 I CB -0.505 37.374 38.000 -0.202 0.000 1.175 283 I HN 0.121 nan 8.210 nan 0.000 0.447 284 I N 2.450 122.952 120.570 -0.113 0.000 2.127 284 I HA -0.258 3.900 4.170 -0.020 0.000 0.241 284 I C 2.393 178.475 176.117 -0.058 0.000 1.075 284 I CA 1.694 62.946 61.300 -0.080 0.000 1.334 284 I CB -0.697 37.228 38.000 -0.124 0.000 1.040 284 I HN 0.330 nan 8.210 nan 0.000 0.405 285 N N 1.140 119.795 118.700 -0.074 0.000 2.120 285 N HA -0.121 4.607 4.740 -0.020 0.000 0.188 285 N C 1.922 177.411 175.510 -0.034 0.000 1.024 285 N CA 1.695 54.712 53.050 -0.056 0.000 0.852 285 N CB -0.688 37.759 38.487 -0.067 0.000 1.003 285 N HN 0.432 nan 8.380 nan 0.000 0.424 286 G N 0.367 109.154 108.800 -0.022 0.000 2.462 286 G HA2 -0.197 3.752 3.960 -0.020 0.000 0.220 286 G HA3 -0.197 3.752 3.960 -0.020 0.000 0.220 286 G C 1.713 176.625 174.900 0.020 0.000 1.121 286 G CA 0.839 45.944 45.100 0.008 0.000 0.758 286 G HN 0.266 nan 8.290 nan 0.000 0.559 287 S N 0.074 115.790 115.700 0.027 0.000 2.383 287 S HA -0.036 4.423 4.470 -0.020 0.000 0.227 287 S C 1.121 175.694 174.600 -0.044 0.000 1.026 287 S CA 0.097 58.300 58.200 0.005 0.000 0.981 287 S CB -0.154 63.048 63.200 0.003 0.000 0.818 287 S HN 0.513 nan 8.310 nan 0.000 0.472 288 D N 2.202 122.577 120.400 -0.041 0.000 2.531 288 D HA -0.048 4.580 4.640 -0.020 0.000 0.239 288 D C 0.598 176.867 176.300 -0.052 0.000 1.144 288 D CA 0.120 54.092 54.000 -0.046 0.000 0.869 288 D CB 0.295 41.074 40.800 -0.035 0.000 1.160 288 D HN 0.065 nan 8.370 nan 0.000 0.484 289 N N 3.818 122.483 118.700 -0.059 0.000 2.405 289 N HA -0.239 4.489 4.740 -0.020 0.000 0.189 289 N C 1.574 177.060 175.510 -0.040 0.000 1.021 289 N CA 1.022 54.034 53.050 -0.063 0.000 0.891 289 N CB -0.150 38.308 38.487 -0.048 0.000 0.955 289 N HN 0.672 nan 8.380 nan 0.000 0.443 290 K N 0.569 120.952 120.400 -0.029 0.000 2.057 290 K HA -0.050 4.258 4.320 -0.020 0.000 0.207 290 K C 1.801 178.391 176.600 -0.016 0.000 1.049 290 K CA 1.209 57.486 56.287 -0.017 0.000 0.931 290 K CB -0.139 32.352 32.500 -0.016 0.000 0.714 290 K HN 0.166 nan 8.250 nan 0.000 0.440 291 I N 0.667 121.222 120.570 -0.024 0.000 3.172 291 I HA 0.062 4.220 4.170 -0.020 0.000 0.278 291 I C 2.500 178.601 176.117 -0.027 0.000 1.174 291 I CA 0.403 61.691 61.300 -0.020 0.000 1.445 291 I CB -0.002 37.987 38.000 -0.018 0.000 1.175 291 I HN 0.236 nan 8.210 nan 0.000 0.447 292 A N 1.239 124.026 122.820 -0.055 0.000 1.972 292 A HA -0.056 4.252 4.320 -0.020 0.000 0.219 292 A C 2.073 179.579 177.584 -0.130 0.000 1.169 292 A CA 1.363 53.336 52.037 -0.108 0.000 0.635 292 A CB -0.508 18.385 19.000 -0.178 0.000 0.810 292 A HN 0.432 nan 8.150 nan 0.000 0.446 293 L N -1.180 119.994 121.223 -0.082 0.000 2.640 293 L HA 0.315 4.643 4.340 -0.020 0.000 0.230 293 L C 1.236 178.130 176.870 0.040 0.000 1.123 293 L CA -0.103 54.726 54.840 -0.019 0.000 0.900 293 L CB -0.343 41.708 42.059 -0.013 0.000 1.146 293 L HN 0.327 nan 8.230 nan 0.000 0.484 294 A N 0.971 123.807 122.820 0.026 0.000 2.366 294 A HA 0.592 4.900 4.320 -0.020 0.000 0.250 294 A C 0.489 178.109 177.584 0.059 0.000 1.099 294 A CA 0.099 52.162 52.037 0.043 0.000 0.794 294 A CB 0.263 19.273 19.000 0.017 0.000 1.056 294 A HN 0.224 nan 8.150 nan 0.000 0.499 295 A N 1.411 124.274 122.820 0.072 0.000 2.309 295 A HA 0.609 4.917 4.320 -0.020 0.000 0.290 295 A C 0.127 177.653 177.584 -0.097 0.000 1.206 295 A CA -0.469 51.585 52.037 0.029 0.000 0.850 295 A CB 0.104 19.188 19.000 0.139 0.000 1.118 295 A HN 0.647 nan 8.150 nan 0.000 0.523 296 R N 2.632 123.036 120.500 -0.159 0.000 2.575 296 R HA 0.446 4.775 4.340 -0.020 0.000 0.293 296 R C -3.216 172.954 176.300 -0.217 0.000 0.983 296 R CA -2.252 53.759 56.100 -0.148 0.000 0.887 296 R CB 1.533 31.793 30.300 -0.068 0.000 1.184 296 R HN 0.395 nan 8.270 nan 0.000 0.445 297 P HA 0.062 nan 4.420 nan 0.000 0.271 297 P C -0.379 176.858 177.300 -0.105 0.000 1.216 297 P CA -0.303 62.678 63.100 -0.199 0.000 0.776 297 P CB 0.749 32.362 31.700 -0.146 0.000 0.881 298 V N -0.089 119.778 119.914 -0.079 0.000 2.769 298 V HA 0.585 4.693 4.120 -0.020 0.000 0.312 298 V C -0.480 175.729 176.094 0.192 0.000 1.061 298 V CA -1.044 61.291 62.300 0.059 0.000 0.931 298 V CB 2.176 34.021 31.823 0.037 0.000 1.010 298 V HN 0.267 nan 8.190 nan 0.000 0.433 299 K N 2.638 123.191 120.400 0.255 0.000 2.235 299 K HA 0.763 5.072 4.320 -0.020 0.000 0.266 299 K C 0.020 176.832 176.600 0.353 0.000 0.980 299 K CA -0.291 56.143 56.287 0.244 0.000 0.849 299 K CB 1.955 34.536 32.500 0.135 0.000 1.098 299 K HN 1.065 nan 8.250 nan 0.000 0.445 300 A N 3.977 126.981 122.820 0.306 0.000 2.462 300 A HA 0.227 4.535 4.320 -0.020 0.000 0.243 300 A C 0.022 177.551 177.584 -0.093 0.000 1.076 300 A CA -0.187 51.817 52.037 -0.056 0.000 0.773 300 A CB -0.111 18.828 19.000 -0.101 0.000 1.010 300 A HN 0.757 nan 8.150 nan 0.000 0.493 301 I N 2.675 123.112 120.570 -0.222 0.000 2.306 301 I HA 0.206 4.365 4.170 -0.020 0.000 0.288 301 I C -0.262 175.753 176.117 -0.169 0.000 1.036 301 I CA 0.046 61.273 61.300 -0.122 0.000 1.221 301 I CB 1.164 39.109 38.000 -0.092 0.000 1.385 301 I HN 0.535 nan 8.210 nan 0.000 0.472 302 T N 6.509 121.001 114.554 -0.104 0.000 2.893 302 T HA 0.409 4.747 4.350 -0.020 0.000 0.324 302 T C -1.678 172.985 174.700 -0.063 0.000 1.082 302 T CA -0.962 61.085 62.100 -0.088 0.000 0.983 302 T CB 0.865 69.700 68.868 -0.055 0.000 1.005 302 T HN 0.462 nan 8.240 nan 0.000 0.475 303 P HA 0.515 nan 4.420 nan 0.000 0.280 303 P C -3.025 174.191 177.300 -0.139 0.000 1.272 303 P CA -2.023 61.022 63.100 -0.092 0.000 0.819 303 P CB 0.069 31.730 31.700 -0.066 0.000 1.122 304 P HA 0.065 nan 4.420 nan 0.000 0.266 304 P C -0.305 176.832 177.300 -0.272 0.000 1.195 304 P CA 0.459 63.365 63.100 -0.323 0.000 0.768 304 P CB 0.005 31.371 31.700 -0.556 0.000 0.838 305 T N 5.237 119.625 114.554 -0.276 0.000 2.832 305 T HA 0.257 4.596 4.350 -0.020 0.000 0.296 305 T C -2.133 172.427 174.700 -0.233 0.000 0.968 305 T CA -1.061 60.906 62.100 -0.221 0.000 1.107 305 T CB 0.010 68.742 68.868 -0.227 0.000 0.916 305 T HN 0.259 nan 8.240 nan 0.000 0.517 306 P HA 0.216 nan 4.420 nan 0.000 0.270 306 P C -0.553 176.664 177.300 -0.139 0.000 1.223 306 P CA -0.459 62.556 63.100 -0.142 0.000 0.785 306 P CB 0.327 31.969 31.700 -0.098 0.000 0.923 307 A N 2.389 125.141 122.820 -0.114 0.000 2.583 307 A HA 0.024 4.332 4.320 -0.020 0.000 0.249 307 A C 0.150 177.671 177.584 -0.105 0.000 1.035 307 A CA 0.338 52.312 52.037 -0.105 0.000 0.777 307 A CB -0.855 18.099 19.000 -0.077 0.000 0.942 307 A HN 0.367 nan 8.150 nan 0.000 0.516 308 V N 6.040 125.882 119.914 -0.120 0.000 2.385 308 V HA 0.121 4.229 4.120 -0.020 0.000 0.269 308 V C 1.582 177.631 176.094 -0.076 0.000 1.043 308 V CA -0.225 62.013 62.300 -0.102 0.000 0.906 308 V CB 0.765 32.511 31.823 -0.129 0.000 0.995 308 V HN 1.064 nan 8.190 nan 0.000 0.467 309 R N 3.580 124.045 120.500 -0.058 0.000 2.091 309 R HA -0.092 4.236 4.340 -0.020 0.000 0.238 309 R C 1.375 177.659 176.300 -0.027 0.000 1.136 309 R CA 1.517 57.587 56.100 -0.050 0.000 0.959 309 R CB -0.090 30.185 30.300 -0.043 0.000 0.856 309 R HN 0.769 nan 8.270 nan 0.000 0.437 310 A N 1.303 124.134 122.820 0.018 0.000 3.063 310 A HA 0.250 4.558 4.320 -0.020 0.000 0.263 310 A C -0.598 177.076 177.584 0.149 0.000 1.736 310 A CA 0.089 52.192 52.037 0.110 0.000 1.408 310 A CB 0.084 19.171 19.000 0.144 0.000 1.108 310 A HN 0.072 nan 8.150 nan 0.000 0.621 311 S N 0.536 116.284 115.700 0.080 0.000 2.599 311 S HA 0.578 5.036 4.470 -0.020 0.000 0.287 311 S C -1.033 173.613 174.600 0.077 0.000 1.105 311 S CA -0.596 57.663 58.200 0.098 0.000 0.899 311 S CB 1.314 64.489 63.200 -0.042 0.000 1.100 311 S HN 0.696 nan 8.310 nan 0.000 0.482 312 W N 3.499 124.788 121.300 -0.018 0.000 2.314 312 W HA 0.601 5.249 4.660 -0.020 0.000 0.310 312 W C -1.976 174.373 176.519 -0.283 0.000 1.075 312 W CA -0.575 56.700 57.345 -0.116 0.000 1.253 312 W CB 0.657 30.184 29.460 0.112 0.000 1.238 312 W HN 0.350 nan 8.180 nan 0.000 0.440 313 V N 7.611 127.054 119.914 -0.785 0.000 2.459 313 V HA 0.449 4.557 4.120 -0.020 0.000 0.295 313 V C -0.060 175.605 176.094 -0.714 0.000 1.029 313 V CA -0.389 61.416 62.300 -0.825 0.000 0.874 313 V CB 1.320 32.114 31.823 -1.714 0.000 0.985 313 V HN 0.689 nan 8.190 nan 0.000 0.438 314 H N 2.443 121.417 119.070 -0.159 0.000 2.948 314 H HA 0.909 5.453 4.556 -0.019 0.000 0.315 314 H C -1.318 174.221 175.328 0.352 0.000 1.360 314 H CA -1.302 54.765 56.048 0.031 0.000 1.125 314 H CB 2.306 32.096 29.762 0.047 0.000 1.844 314 H HN 0.432 nan 8.280 nan 0.000 0.529 315 K N 1.144 121.610 120.400 0.109 0.000 2.561 315 K HA 0.277 4.585 4.320 -0.020 0.000 0.254 315 K C -1.412 175.212 176.600 0.040 0.000 0.942 315 K CA -0.114 56.187 56.287 0.024 0.000 0.818 315 K CB 2.181 34.684 32.500 0.005 0.000 1.306 315 K HN 0.921 nan 8.250 nan 0.000 0.435 316 T N -0.186 114.436 114.554 0.112 0.000 2.943 316 T HA 0.908 5.246 4.350 -0.020 0.000 0.284 316 T C 0.200 174.986 174.700 0.143 0.000 1.015 316 T CA -0.588 61.656 62.100 0.240 0.000 1.042 316 T CB 1.717 70.680 68.868 0.158 0.000 1.055 316 T HN 0.647 nan 8.240 nan 0.000 0.500 317 G N -0.645 108.249 108.800 0.155 0.000 2.742 317 G HA2 0.752 4.700 3.960 -0.020 0.000 0.296 317 G HA3 0.752 4.700 3.960 -0.020 0.000 0.296 317 G C -1.563 173.423 174.900 0.143 0.000 1.436 317 G CA -0.523 44.667 45.100 0.150 0.000 0.928 317 G HN 1.152 nan 8.290 nan 0.000 0.520 318 A N 0.273 123.175 122.820 0.137 0.000 2.606 318 A HA 0.993 5.302 4.320 -0.020 0.000 0.293 318 A C -0.047 177.624 177.584 0.145 0.000 1.082 318 A CA 0.094 52.219 52.037 0.147 0.000 0.685 318 A CB 1.719 20.770 19.000 0.084 0.000 1.284 318 A HN 1.943 nan 8.150 nan 0.000 0.408 319 T N -2.236 112.441 114.554 0.206 0.000 2.831 319 T HA 0.623 4.961 4.350 -0.020 0.000 0.287 319 T C 1.270 176.082 174.700 0.187 0.000 1.070 319 T CA 0.134 62.337 62.100 0.171 0.000 1.010 319 T CB 1.063 70.075 68.868 0.240 0.000 1.264 319 T HN 1.599 nan 8.240 nan 0.000 0.532 320 G N -0.398 108.494 108.800 0.153 0.000 2.450 320 G HA2 0.152 4.100 3.960 -0.020 0.000 0.220 320 G HA3 0.152 4.100 3.960 -0.020 0.000 0.220 320 G C 1.114 176.109 174.900 0.160 0.000 1.130 320 G CA 0.613 45.790 45.100 0.129 0.000 0.760 320 G HN 1.195 nan 8.290 nan 0.000 0.557 321 G N -1.391 107.559 108.800 0.249 0.000 3.377 321 G HA2 0.484 4.433 3.960 -0.020 0.000 0.257 321 G HA3 0.484 4.433 3.960 -0.020 0.000 0.257 321 G C -0.458 174.468 174.900 0.043 0.000 1.038 321 G CA -0.452 44.730 45.100 0.135 0.000 0.809 321 G HN 0.175 nan 8.290 nan 0.000 0.526 322 F N -0.485 119.593 119.950 0.214 0.000 2.599 322 F HA 0.700 5.215 4.527 -0.021 0.000 0.311 322 F C 0.281 176.216 175.800 0.225 0.000 1.076 322 F CA -1.114 57.051 58.000 0.275 0.000 0.937 322 F CB 2.444 41.630 39.000 0.310 0.000 1.282 322 F HN 0.020 nan 8.300 nan 0.000 0.460 323 G N 0.710 109.778 108.800 0.447 0.000 2.707 323 G HA2 0.578 4.526 3.960 -0.020 0.000 0.299 323 G HA3 0.578 4.526 3.960 -0.020 0.000 0.299 323 G C -1.539 173.529 174.900 0.280 0.000 1.442 323 G CA -0.734 44.514 45.100 0.246 0.000 1.009 323 G HN 0.747 nan 8.290 nan 0.000 0.515 324 S N 0.766 116.601 115.700 0.226 0.000 2.599 324 S HA 0.855 5.313 4.470 -0.020 0.000 0.287 324 S C -1.494 173.291 174.600 0.307 0.000 1.105 324 S CA -0.994 57.358 58.200 0.254 0.000 0.899 324 S CB 2.441 65.785 63.200 0.240 0.000 1.100 324 S HN 1.074 nan 8.310 nan 0.000 0.482 325 Y N 0.119 120.515 120.300 0.159 0.000 2.480 325 Y HA 0.614 5.152 4.550 -0.020 0.000 0.329 325 Y C -1.985 174.050 175.900 0.224 0.000 1.127 325 Y CA -0.770 57.436 58.100 0.177 0.000 1.037 325 Y CB 1.592 40.157 38.460 0.175 0.000 1.320 325 Y HN 0.785 nan 8.280 nan 0.000 0.446 326 V N 4.452 124.134 119.914 -0.386 0.000 2.709 326 V HA 0.983 5.091 4.120 -0.020 0.000 0.308 326 V C -0.873 174.976 176.094 -0.408 0.000 1.062 326 V CA -0.249 61.956 62.300 -0.158 0.000 0.901 326 V CB 1.531 33.500 31.823 0.244 0.000 1.003 326 V HN 1.005 nan 8.190 nan 0.000 0.425 327 A N 4.493 127.135 122.820 -0.297 0.000 2.549 327 A HA 1.036 5.344 4.320 -0.020 0.000 0.297 327 A C -1.332 175.987 177.584 -0.441 0.000 1.061 327 A CA -0.521 51.186 52.037 -0.549 0.000 0.690 327 A CB 1.860 20.399 19.000 -0.767 0.000 1.287 327 A HN 1.457 nan 8.150 nan 0.000 0.402 328 F N -0.909 118.574 119.950 -0.778 0.000 2.668 328 F HA 0.832 5.347 4.527 -0.020 0.000 0.309 328 F C -1.397 174.024 175.800 -0.632 0.000 1.117 328 F CA -1.188 56.435 58.000 -0.628 0.000 0.951 328 F CB 1.342 40.039 39.000 -0.505 0.000 1.323 328 F HN 0.316 nan 8.300 nan 0.000 0.451 329 I N 2.421 122.808 120.570 -0.304 0.000 2.466 329 I HA 0.313 4.471 4.170 -0.020 0.000 0.279 329 I C -2.127 173.876 176.117 -0.190 0.000 1.033 329 I CA -1.877 59.197 61.300 -0.378 0.000 1.123 329 I CB 1.894 39.499 38.000 -0.659 0.000 1.237 329 I HN 0.377 nan 8.210 nan 0.000 0.460 330 P HA -0.243 nan 4.420 nan 0.000 0.215 330 P C 1.452 178.689 177.300 -0.106 0.000 1.163 330 P CA 1.329 64.387 63.100 -0.070 0.000 0.894 330 P CB 0.286 31.955 31.700 -0.051 0.000 0.791 331 E N -0.300 119.840 120.200 -0.100 0.000 2.171 331 E HA -0.233 4.105 4.350 -0.020 0.000 0.197 331 E C 1.010 177.556 176.600 -0.091 0.000 0.997 331 E CA 1.141 57.498 56.400 -0.072 0.000 0.810 331 E CB -0.063 29.625 29.700 -0.020 0.000 0.738 331 E HN 0.098 nan 8.360 nan 0.000 0.467 332 K N 0.242 120.554 120.400 -0.146 0.000 2.358 332 K HA 0.040 4.348 4.320 -0.020 0.000 0.197 332 K C -0.026 176.473 176.600 -0.168 0.000 1.025 332 K CA 0.018 56.216 56.287 -0.149 0.000 1.104 332 K CB 0.787 33.173 32.500 -0.190 0.000 0.855 332 K HN 0.018 nan 8.250 nan 0.000 0.531 333 E N 0.641 120.744 120.200 -0.162 0.000 2.360 333 E HA -0.227 4.111 4.350 -0.020 0.000 0.238 333 E C -0.699 175.800 176.600 -0.167 0.000 1.186 333 E CA 0.478 56.777 56.400 -0.169 0.000 0.719 333 E CB -1.573 28.024 29.700 -0.172 0.000 1.236 333 E HN 0.155 nan 8.360 nan 0.000 0.386 334 L N -0.822 120.306 121.223 -0.158 0.000 2.362 334 L HA 0.801 5.130 4.340 -0.020 0.000 0.271 334 L C 0.339 177.137 176.870 -0.120 0.000 1.002 334 L CA 0.304 55.074 54.840 -0.116 0.000 0.818 334 L CB 2.074 44.055 42.059 -0.131 0.000 1.298 334 L HN 0.103 nan 8.230 nan 0.000 0.420 335 G N 4.024 112.783 108.800 -0.069 0.000 2.623 335 G HA2 0.620 4.568 3.960 -0.020 0.000 0.290 335 G HA3 0.620 4.568 3.960 -0.020 0.000 0.290 335 G C -2.224 172.669 174.900 -0.010 0.000 1.437 335 G CA -0.440 44.620 45.100 -0.067 0.000 0.798 335 G HN 0.770 nan 8.290 nan 0.000 0.488 336 I N -0.187 120.386 120.570 0.005 0.000 2.827 336 I HA 0.655 4.813 4.170 -0.020 0.000 0.298 336 I C -1.378 174.808 176.117 0.114 0.000 1.235 336 I CA -0.995 60.353 61.300 0.080 0.000 1.021 336 I CB 2.347 40.415 38.000 0.112 0.000 1.259 336 I HN 0.390 nan 8.210 nan 0.000 0.427 337 V N 7.120 127.134 119.914 0.166 0.000 2.588 337 V HA 0.521 4.629 4.120 -0.020 0.000 0.304 337 V C -0.523 175.703 176.094 0.219 0.000 1.042 337 V CA -0.440 61.975 62.300 0.193 0.000 0.877 337 V CB 1.835 33.779 31.823 0.203 0.000 0.996 337 V HN 0.636 nan 8.190 nan 0.000 0.425 338 M N 6.139 125.884 119.600 0.241 0.000 2.085 338 M HA 0.601 5.069 4.480 -0.020 0.000 0.309 338 M C -1.294 175.107 176.300 0.168 0.000 0.947 338 M CA -0.128 55.312 55.300 0.233 0.000 0.918 338 M CB 1.761 34.547 32.600 0.310 0.000 1.504 338 M HN 0.393 nan 8.290 nan 0.000 0.420 339 L N 2.933 124.154 121.223 -0.004 0.000 2.333 339 L HA 0.985 5.313 4.340 -0.020 0.000 0.280 339 L C -0.389 176.325 176.870 -0.260 0.000 1.004 339 L CA -0.705 53.990 54.840 -0.242 0.000 0.820 339 L CB 1.799 43.384 42.059 -0.791 0.000 1.247 339 L HN 0.787 nan 8.230 nan 0.000 0.416 340 A N 1.974 124.896 122.820 0.170 0.000 2.475 340 A HA 0.589 4.897 4.320 -0.020 0.000 0.301 340 A C -0.558 177.368 177.584 0.571 0.000 1.059 340 A CA -0.765 51.505 52.037 0.389 0.000 0.710 340 A CB 1.327 20.558 19.000 0.384 0.000 1.288 340 A HN 0.746 nan 8.150 nan 0.000 0.408 341 N N 1.273 120.236 118.700 0.438 0.000 2.758 341 N HA 0.207 4.935 4.740 -0.020 0.000 0.293 341 N C -0.532 174.949 175.510 -0.049 0.000 1.273 341 N CA -0.145 52.837 53.050 -0.113 0.000 1.022 341 N CB 0.285 38.652 38.487 -0.200 0.000 1.334 341 N HN 0.619 nan 8.380 nan 0.000 0.519 342 K N 0.255 120.733 120.400 0.129 0.000 2.557 342 K HA 0.205 4.514 4.320 -0.020 0.000 0.257 342 K C -1.769 175.013 176.600 0.303 0.000 0.933 342 K CA -0.676 55.719 56.287 0.180 0.000 0.820 342 K CB 1.301 33.906 32.500 0.176 0.000 1.330 342 K HN 0.020 nan 8.250 nan 0.000 0.432 343 N N 3.617 122.458 118.700 0.234 0.000 2.411 343 N HA 0.169 4.897 4.740 -0.020 0.000 0.259 343 N C -1.514 174.126 175.510 0.218 0.000 1.103 343 N CA 0.098 53.267 53.050 0.198 0.000 0.954 343 N CB 0.185 38.755 38.487 0.139 0.000 1.085 343 N HN 0.478 nan 8.380 nan 0.000 0.485 344 Y N 1.282 121.628 120.300 0.076 0.000 2.602 344 Y HA 0.732 5.270 4.550 -0.021 0.000 0.342 344 Y C -2.690 173.232 175.900 0.037 0.000 1.029 344 Y CA -3.215 54.914 58.100 0.048 0.000 1.080 344 Y CB -0.361 38.123 38.460 0.039 0.000 1.284 344 Y HN 0.352 nan 8.280 nan 0.000 0.485 345 P HA -0.023 nan 4.420 nan 0.000 0.259 345 P C 0.214 177.415 177.300 -0.166 0.000 1.163 345 P CA 0.529 63.602 63.100 -0.045 0.000 0.760 345 P CB 0.675 32.397 31.700 0.036 0.000 0.762 346 N N 4.882 123.482 118.700 -0.166 0.000 2.094 346 N HA -0.145 4.583 4.740 -0.020 0.000 0.191 346 N C -0.832 174.586 175.510 -0.153 0.000 1.023 346 N CA 1.821 54.759 53.050 -0.186 0.000 0.857 346 N CB -1.727 36.687 38.487 -0.122 0.000 1.013 346 N HN 0.446 nan 8.380 nan 0.000 0.426 347 P HA -0.073 nan 4.420 nan 0.000 0.216 347 P C 1.034 178.317 177.300 -0.029 0.000 1.150 347 P CA 1.560 64.626 63.100 -0.056 0.000 0.837 347 P CB -0.064 31.616 31.700 -0.033 0.000 0.786 348 A N -0.195 122.635 122.820 0.017 0.000 1.930 348 A HA -0.201 4.107 4.320 -0.020 0.000 0.217 348 A C 2.198 179.853 177.584 0.118 0.000 1.175 348 A CA 1.350 53.447 52.037 0.100 0.000 0.627 348 A CB -0.899 18.230 19.000 0.215 0.000 0.815 348 A HN 0.101 nan 8.150 nan 0.000 0.443 349 R N -0.642 119.872 120.500 0.023 0.000 2.062 349 R HA -0.065 4.264 4.340 -0.020 0.000 0.231 349 R C 2.010 178.184 176.300 -0.211 0.000 1.136 349 R CA 1.506 57.571 56.100 -0.058 0.000 0.948 349 R CB -0.700 29.421 30.300 -0.299 0.000 0.845 349 R HN 0.365 nan 8.270 nan 0.000 0.430 350 V N 1.734 121.450 119.914 -0.330 0.000 2.407 350 V HA -0.231 3.877 4.120 -0.020 0.000 0.248 350 V C 2.002 178.164 176.094 0.113 0.000 1.055 350 V CA 1.991 64.179 62.300 -0.187 0.000 1.049 350 V CB -0.551 31.218 31.823 -0.091 0.000 0.662 350 V HN 0.293 nan 8.190 nan 0.000 0.455 351 D N 0.603 121.050 120.400 0.079 0.000 2.104 351 D HA -0.175 4.453 4.640 -0.020 0.000 0.194 351 D C 2.167 178.608 176.300 0.236 0.000 0.994 351 D CA 1.858 55.949 54.000 0.152 0.000 0.830 351 D CB -0.145 40.704 40.800 0.082 0.000 0.959 351 D HN 0.365 nan 8.370 nan 0.000 0.452 352 A N 0.596 123.518 122.820 0.170 0.000 1.877 352 A HA 0.019 4.327 4.320 -0.020 0.000 0.216 352 A C 2.413 180.125 177.584 0.214 0.000 1.186 352 A CA 2.543 54.674 52.037 0.155 0.000 0.620 352 A CB -1.037 18.029 19.000 0.110 0.000 0.822 352 A HN 0.319 nan 8.150 nan 0.000 0.443 353 A N -0.940 122.065 122.820 0.309 0.000 1.902 353 A HA -0.186 4.122 4.320 -0.020 0.000 0.217 353 A C 2.118 180.004 177.584 0.502 0.000 1.181 353 A CA 1.512 53.814 52.037 0.441 0.000 0.623 353 A CB -0.940 18.498 19.000 0.730 0.000 0.818 353 A HN 0.929 nan 8.150 nan 0.000 0.443 354 W N 0.644 122.185 121.300 0.402 0.000 2.358 354 W HA -0.175 4.473 4.660 -0.020 0.000 0.303 354 W C 1.768 178.426 176.519 0.232 0.000 1.208 354 W CA 1.971 59.510 57.345 0.322 0.000 1.274 354 W CB -0.463 29.035 29.460 0.063 0.000 1.138 354 W HN 0.384 nan 8.180 nan 0.000 0.515 355 Q N 0.881 120.704 119.800 0.038 0.000 2.061 355 Q HA -0.208 4.120 4.340 -0.020 0.000 0.204 355 Q C 2.350 178.272 176.000 -0.131 0.000 0.984 355 Q CA 2.254 58.013 55.803 -0.074 0.000 0.846 355 Q CB -0.850 27.949 28.738 0.102 0.000 0.902 355 Q HN 0.496 nan 8.270 nan 0.000 0.421 356 I N 0.313 120.864 120.570 -0.031 0.000 2.202 356 I HA -0.263 3.896 4.170 -0.020 0.000 0.242 356 I C 2.329 178.413 176.117 -0.056 0.000 1.091 356 I CA 0.865 62.142 61.300 -0.038 0.000 1.368 356 I CB -0.287 37.715 38.000 0.002 0.000 1.058 356 I HN 0.125 nan 8.210 nan 0.000 0.410 357 L N 0.337 121.550 121.223 -0.017 0.000 2.093 357 L HA -0.215 4.113 4.340 -0.020 0.000 0.208 357 L C 2.392 179.203 176.870 -0.098 0.000 1.085 357 L CA 1.445 56.274 54.840 -0.019 0.000 0.755 357 L CB -0.868 41.236 42.059 0.074 0.000 0.904 357 L HN 0.451 nan 8.230 nan 0.000 0.435 358 N N 0.554 119.062 118.700 -0.321 0.000 2.166 358 N HA -0.181 4.547 4.740 -0.020 0.000 0.186 358 N C 1.849 177.262 175.510 -0.162 0.000 1.019 358 N CA 1.225 54.040 53.050 -0.391 0.000 0.856 358 N CB 0.163 38.014 38.487 -1.060 0.000 0.993 358 N HN 0.295 nan 8.380 nan 0.000 0.426 359 A N 1.092 123.820 122.820 -0.152 0.000 2.015 359 A HA -0.008 4.300 4.320 -0.020 0.000 0.219 359 A C 1.880 179.444 177.584 -0.033 0.000 1.163 359 A CA 0.675 52.668 52.037 -0.073 0.000 0.646 359 A CB -0.334 18.622 19.000 -0.074 0.000 0.806 359 A HN 0.345 nan 8.150 nan 0.000 0.448 360 L N -0.675 120.537 121.223 -0.018 0.000 2.645 360 L HA 0.363 4.691 4.340 -0.020 0.000 0.234 360 L C 0.977 177.924 176.870 0.129 0.000 1.165 360 L CA 0.361 55.230 54.840 0.048 0.000 0.944 360 L CB -1.230 40.868 42.059 0.066 0.000 1.149 360 L HN 0.736 nan 8.230 nan 0.000 0.446 361 Q N 0.000 119.852 119.800 0.087 0.000 2.315 361 Q HA 0.000 4.328 4.340 -0.020 0.000 0.214 361 Q CA 0.000 55.874 55.803 0.119 0.000 1.022 361 Q CB 0.000 28.809 28.738 0.118 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481