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 2fgt_1_A DATA FIRST_RESID 50 DATA SEQUENCE HKIEKTTQKL SETVRPRDMF IHDDGAHYKV DDNALYEEIW SDLPHWDVKG DATA SEQUENCE IKDISDQYDK AGFKSWFYGI GGSEAKLDLQ FSDTIPIDIF QTLFKWSNQS DATA SEQUENCE FEYSSFDHIL IPFNETKANK KIYLVSYSKQ LILEVTVESA NYRNIMNDLK DATA SEQUENCE NRQSNMPAFS LFSIGSKKEF LLPNKPLTMD KKEFVTESIK TNTFKQALFS DATA SEQUENCE DPSIVREXXX XXXXNVLTDG ISRLDVNLSQ RQVQFQQXXL VQSTSYQTGE DATA SEQUENCE LIKKSQKYLE DTGSWTDHYQ FFNINDSQQL SFYIFMDQIP VINSTAKPFG DATA SEQUENCE ATSAITVQWA NDDILSYKRP NYSLGTNXXX XSETELMGGS EVKMLLSKQT DATA SEQUENCE AYDTDKIDQI FLAYQLXXXX XXXXXXXXLE PVWAMKVNGK IVPITKDL 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 50 H HA 0.000 nan 4.556 nan 0.000 0.296 50 H C 0.000 175.306 175.328 -0.037 0.000 0.993 50 H CA 0.000 56.037 56.048 -0.019 0.000 1.023 50 H CB 0.000 29.750 29.762 -0.021 0.000 1.292 51 K N 1.196 121.575 120.400 -0.035 0.000 2.569 51 K HA 0.519 4.839 4.320 -0.000 0.000 0.280 51 K C 0.362 176.913 176.600 -0.081 0.000 0.984 51 K CA 1.208 57.466 56.287 -0.050 0.000 1.064 51 K CB 0.090 32.565 32.500 -0.042 0.000 0.866 51 K HN 0.960 nan 8.250 nan 0.000 0.492 52 I N 0.027 120.547 120.570 -0.084 0.000 3.540 52 I HA 0.350 4.519 4.170 -0.000 0.000 0.288 52 I C 0.832 176.877 176.117 -0.120 0.000 1.169 52 I CA -0.516 60.720 61.300 -0.107 0.000 1.038 52 I CB 2.021 39.976 38.000 -0.075 0.000 1.338 52 I HN 0.902 nan 8.210 nan 0.000 0.507 53 E N 0.362 120.487 120.200 -0.126 0.000 2.467 53 E HA 0.153 4.503 4.350 -0.000 0.000 0.213 53 E C 0.092 176.643 176.600 -0.082 0.000 0.823 53 E CA 0.015 56.332 56.400 -0.138 0.000 1.233 53 E CB 1.793 31.378 29.700 -0.190 0.000 1.233 53 E HN 0.388 nan 8.360 nan 0.000 0.585 54 K N 0.283 120.661 120.400 -0.037 0.000 1.780 54 K HA 0.069 4.389 4.320 -0.000 0.000 0.308 54 K C -0.519 176.116 176.600 0.058 0.000 1.044 54 K CA 0.540 56.836 56.287 0.016 0.000 0.495 54 K CB 0.542 33.070 32.500 0.047 0.000 3.370 54 K HN 0.069 nan 8.250 nan 0.000 1.190 55 T N -0.997 113.630 114.554 0.122 0.000 2.910 55 T HA 0.406 4.756 4.350 -0.000 0.000 0.279 55 T C -0.038 174.801 174.700 0.231 0.000 0.989 55 T CA -0.443 61.741 62.100 0.141 0.000 0.968 55 T CB 1.576 70.518 68.868 0.123 0.000 1.135 55 T HN 0.288 nan 8.240 nan 0.000 0.562 56 T N 0.226 114.875 114.554 0.159 0.000 2.867 56 T HA 0.470 4.820 4.350 -0.000 0.000 0.282 56 T C -1.018 173.686 174.700 0.006 0.000 1.000 56 T CA -0.571 61.628 62.100 0.164 0.000 1.042 56 T CB 0.962 69.885 68.868 0.091 0.000 0.973 56 T HN 0.678 nan 8.240 nan 0.000 0.465 57 Q N 3.022 122.747 119.800 -0.124 0.000 2.304 57 Q HA 0.381 4.720 4.340 -0.000 0.000 0.270 57 Q C -0.872 174.997 176.000 -0.217 0.000 1.035 57 Q CA -0.823 54.726 55.803 -0.423 0.000 0.781 57 Q CB 1.755 29.675 28.738 -1.363 0.000 1.261 57 Q HN 0.616 nan 8.270 nan 0.000 0.444 58 K N 1.764 122.086 120.400 -0.129 0.000 2.168 58 K HA 0.080 4.400 4.320 -0.000 0.000 0.258 58 K C 0.976 177.551 176.600 -0.041 0.000 1.010 58 K CA -0.334 55.924 56.287 -0.049 0.000 0.929 58 K CB 0.824 33.313 32.500 -0.018 0.000 0.998 58 K HN 0.450 nan 8.250 nan 0.000 0.479 59 L N 2.371 123.591 121.223 -0.005 0.000 2.042 59 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 59 L C 2.156 179.076 176.870 0.083 0.000 1.076 59 L CA 2.129 56.980 54.840 0.019 0.000 0.749 59 L CB -0.649 41.399 42.059 -0.018 0.000 0.893 59 L HN 0.835 nan 8.230 nan 0.000 0.432 60 S N -1.946 113.816 115.700 0.103 0.000 2.469 60 S HA -0.171 4.299 4.470 -0.000 0.000 0.238 60 S C 1.722 176.578 174.600 0.427 0.000 0.998 60 S CA 1.243 59.615 58.200 0.285 0.000 0.957 60 S CB -0.533 62.716 63.200 0.082 0.000 0.764 60 S HN 0.675 nan 8.310 nan 0.000 0.514 61 E N 0.543 120.865 120.200 0.203 0.000 2.166 61 E HA 0.009 4.359 4.350 -0.000 0.000 0.192 61 E C 1.805 178.493 176.600 0.147 0.000 0.967 61 E CA 1.148 57.668 56.400 0.200 0.000 0.840 61 E CB -0.006 29.728 29.700 0.056 0.000 0.795 61 E HN 0.595 nan 8.360 nan 0.000 0.470 62 T N 0.360 114.936 114.554 0.036 0.000 2.851 62 T HA -0.029 4.321 4.350 -0.000 0.000 0.262 62 T C 0.792 175.580 174.700 0.146 0.000 1.043 62 T CA 0.629 62.750 62.100 0.035 0.000 1.140 62 T CB 0.291 69.185 68.868 0.043 0.000 0.872 62 T HN 0.017 nan 8.240 nan 0.000 0.446 63 V N 4.104 124.125 119.914 0.179 0.000 2.350 63 V HA 0.711 4.831 4.120 -0.000 0.000 0.285 63 V C -0.839 175.423 176.094 0.280 0.000 1.014 63 V CA -0.933 61.498 62.300 0.218 0.000 0.831 63 V CB 0.563 32.465 31.823 0.132 0.000 1.000 63 V HN 0.505 nan 8.190 nan 0.000 0.433 64 R N 4.175 124.719 120.500 0.073 0.000 2.733 64 R HA 0.661 5.001 4.340 -0.000 0.000 0.272 64 R C -3.264 172.565 176.300 -0.787 0.000 1.029 64 R CA -2.050 53.766 56.100 -0.475 0.000 0.888 64 R CB 0.937 30.801 30.300 -0.728 0.000 1.251 64 R HN 0.370 nan 8.270 nan 0.000 0.464 65 P HA -0.003 nan 4.420 nan 0.000 0.266 65 P C 0.024 177.014 177.300 -0.517 0.000 1.195 65 P CA -0.149 62.163 63.100 -1.313 0.000 0.768 65 P CB 0.747 31.817 31.700 -1.049 0.000 0.838 66 R N 2.872 123.144 120.500 -0.380 0.000 2.075 66 R HA -0.087 4.253 4.340 -0.000 0.000 0.232 66 R C -0.016 176.290 176.300 0.010 0.000 1.126 66 R CA 1.881 57.922 56.100 -0.097 0.000 0.963 66 R CB -0.198 30.044 30.300 -0.097 0.000 0.858 66 R HN 0.633 nan 8.270 nan 0.000 0.435 67 D N -2.180 118.213 120.400 -0.011 0.000 2.713 67 D HA 0.258 4.898 4.640 -0.000 0.000 0.306 67 D C -1.051 175.245 176.300 -0.007 0.000 1.299 67 D CA -0.739 53.285 54.000 0.040 0.000 0.823 67 D CB 0.606 41.395 40.800 -0.018 0.000 1.353 67 D HN 0.041 nan 8.370 nan 0.000 0.447 68 M N 0.099 119.646 119.600 -0.089 0.000 2.393 68 M HA 0.628 5.108 4.480 -0.000 0.000 0.299 68 M C -1.610 174.530 176.300 -0.267 0.000 1.103 68 M CA -0.573 54.663 55.300 -0.106 0.000 0.910 68 M CB 2.122 34.661 32.600 -0.102 0.000 1.659 68 M HN 0.353 nan 8.290 nan 0.000 0.445 69 F N 2.042 121.942 119.950 -0.083 0.000 2.588 69 F HA 0.667 5.193 4.527 -0.000 0.000 0.314 69 F C -0.588 175.067 175.800 -0.241 0.000 1.069 69 F CA -0.628 57.282 58.000 -0.150 0.000 0.931 69 F CB 1.809 40.708 39.000 -0.168 0.000 1.260 69 F HN 0.358 nan 8.300 nan 0.000 0.465 70 I N 3.162 123.792 120.570 0.101 0.000 2.389 70 I HA 0.302 4.472 4.170 -0.000 0.000 0.288 70 I C -0.941 175.215 176.117 0.065 0.000 0.999 70 I CA -0.649 60.688 61.300 0.061 0.000 1.129 70 I CB 1.106 39.168 38.000 0.103 0.000 1.288 70 I HN 0.422 nan 8.210 nan 0.000 0.444 71 H N 4.382 123.553 119.070 0.169 0.000 2.459 71 H HA 0.600 5.156 4.556 -0.000 0.000 0.332 71 H C -1.239 174.060 175.328 -0.049 0.000 1.094 71 H CA -0.780 55.286 56.048 0.030 0.000 1.224 71 H CB 1.984 31.823 29.762 0.128 0.000 1.449 71 H HN 0.511 nan 8.280 nan 0.000 0.484 72 D N 1.745 122.149 120.400 0.008 0.000 2.746 72 D HA 0.086 4.726 4.640 -0.000 0.000 0.211 72 D C -1.001 175.287 176.300 -0.020 0.000 1.242 72 D CA -0.333 53.665 54.000 -0.004 0.000 0.790 72 D CB 0.922 41.708 40.800 -0.024 0.000 1.744 72 D HN 0.460 nan 8.370 nan 0.000 0.520 73 D N 3.069 123.454 120.400 -0.025 0.000 2.708 73 D HA -0.129 4.511 4.640 -0.000 0.000 0.236 73 D C 1.146 177.418 176.300 -0.046 0.000 1.146 73 D CA 2.117 56.105 54.000 -0.019 0.000 0.662 73 D CB -1.171 39.631 40.800 0.003 0.000 1.059 73 D HN 1.033 nan 8.370 nan 0.000 0.428 74 G N -1.819 106.925 108.800 -0.094 0.000 2.205 74 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.261 74 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.261 74 G C 0.482 175.296 174.900 -0.144 0.000 0.980 74 G CA 0.768 45.807 45.100 -0.102 0.000 0.632 74 G HN 1.209 nan 8.290 nan 0.000 0.533 75 A N 0.008 122.699 122.820 -0.215 0.000 2.269 75 A HA 0.869 5.189 4.320 -0.000 0.000 0.327 75 A C -0.205 177.056 177.584 -0.539 0.000 1.112 75 A CA -0.447 51.414 52.037 -0.293 0.000 0.865 75 A CB 0.902 19.739 19.000 -0.273 0.000 1.227 75 A HN 0.627 nan 8.150 nan 0.000 0.498 76 H N -0.360 118.485 119.070 -0.375 0.000 3.042 76 H HA 0.368 4.924 4.556 -0.000 0.000 0.345 76 H C -2.024 173.214 175.328 -0.150 0.000 1.052 76 H CA -0.026 55.995 56.048 -0.044 0.000 1.311 76 H CB 1.389 31.220 29.762 0.114 0.000 1.810 76 H HN 0.627 nan 8.280 nan 0.000 0.505 77 Y N 0.877 121.402 120.300 0.376 0.000 2.350 77 Y HA 0.251 4.801 4.550 -0.000 0.000 0.338 77 Y C 0.420 176.419 175.900 0.165 0.000 0.961 77 Y CA -0.857 57.408 58.100 0.276 0.000 1.100 77 Y CB 1.746 40.278 38.460 0.121 0.000 1.179 77 Y HN 0.349 nan 8.280 nan 0.000 0.454 78 K N 2.491 122.924 120.400 0.055 0.000 2.297 78 K HA 0.422 4.741 4.320 -0.000 0.000 0.286 78 K C -0.851 175.582 176.600 -0.279 0.000 1.053 78 K CA -0.421 55.497 56.287 -0.615 0.000 0.940 78 K CB 0.716 32.624 32.500 -0.988 0.000 1.019 78 K HN 0.588 nan 8.250 nan 0.000 0.475 79 V N 6.208 125.936 119.914 -0.310 0.000 2.341 79 V HA -0.033 4.087 4.120 -0.000 0.000 0.248 79 V C 0.651 176.679 176.094 -0.110 0.000 1.107 79 V CA 0.027 62.254 62.300 -0.121 0.000 1.069 79 V CB 0.144 31.925 31.823 -0.069 0.000 1.177 79 V HN 0.862 nan 8.190 nan 0.000 0.492 80 D N 1.881 122.240 120.400 -0.068 0.000 2.350 80 D HA -0.028 4.612 4.640 -0.000 0.000 0.213 80 D C 0.614 176.906 176.300 -0.014 0.000 1.031 80 D CA -0.145 53.825 54.000 -0.050 0.000 0.861 80 D CB 0.133 40.921 40.800 -0.019 0.000 0.926 80 D HN 0.492 nan 8.370 nan 0.000 0.520 81 D N 0.666 121.072 120.400 0.010 0.000 2.336 81 D HA 0.021 4.661 4.640 -0.000 0.000 0.249 81 D C 1.009 177.337 176.300 0.047 0.000 1.213 81 D CA -0.231 53.784 54.000 0.025 0.000 0.870 81 D CB 0.491 41.309 40.800 0.031 0.000 1.076 81 D HN -0.216 nan 8.370 nan 0.000 0.483 82 N N 3.249 121.964 118.700 0.025 0.000 2.223 82 N HA -0.157 4.583 4.740 -0.000 0.000 0.185 82 N C 1.401 176.969 175.510 0.096 0.000 1.016 82 N CA 1.066 54.130 53.050 0.024 0.000 0.863 82 N CB 0.079 38.549 38.487 -0.029 0.000 0.983 82 N HN 0.573 nan 8.380 nan 0.000 0.429 83 A N 0.977 123.843 122.820 0.075 0.000 1.969 83 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 83 A C 2.348 179.996 177.584 0.106 0.000 1.169 83 A CA 0.644 52.731 52.037 0.084 0.000 0.635 83 A CB -0.515 18.517 19.000 0.054 0.000 0.810 83 A HN 0.341 nan 8.150 nan 0.000 0.445 84 L N -1.942 119.341 121.223 0.101 0.000 2.072 84 L HA -0.107 4.233 4.340 -0.000 0.000 0.205 84 L C 2.479 179.423 176.870 0.124 0.000 1.079 84 L CA 1.669 56.562 54.840 0.089 0.000 0.752 84 L CB -0.359 41.738 42.059 0.063 0.000 0.906 84 L HN 0.632 nan 8.230 nan 0.000 0.436 85 Y N 0.570 120.878 120.300 0.013 0.000 2.128 85 Y HA -0.291 4.259 4.550 -0.000 0.000 0.284 85 Y C 2.507 178.454 175.900 0.078 0.000 1.154 85 Y CA 1.772 59.880 58.100 0.013 0.000 1.149 85 Y CB 0.066 38.511 38.460 -0.025 0.000 0.976 85 Y HN 0.182 nan 8.280 nan 0.000 0.505 86 E N 0.194 120.662 120.200 0.446 0.000 2.150 86 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 86 E C 1.960 178.684 176.600 0.205 0.000 0.985 86 E CA 1.291 57.910 56.400 0.365 0.000 0.814 86 E CB -0.125 29.728 29.700 0.255 0.000 0.752 86 E HN 0.530 nan 8.360 nan 0.000 0.466 87 E N 1.086 121.368 120.200 0.137 0.000 2.072 87 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 87 E C 2.040 178.679 176.600 0.064 0.000 0.985 87 E CA 0.736 57.188 56.400 0.088 0.000 0.801 87 E CB -0.264 29.477 29.700 0.069 0.000 0.750 87 E HN 0.214 nan 8.360 nan 0.000 0.452 88 I N -0.167 120.424 120.570 0.035 0.000 2.142 88 I HA -0.236 3.934 4.170 -0.000 0.000 0.240 88 I C 2.414 178.510 176.117 -0.034 0.000 1.078 88 I CA 1.319 62.605 61.300 -0.024 0.000 1.343 88 I CB -0.501 37.450 38.000 -0.081 0.000 1.046 88 I HN 0.329 nan 8.210 nan 0.000 0.405 89 W N 1.836 122.992 121.300 -0.241 0.000 2.342 89 W HA -0.264 4.396 4.660 0.000 0.000 0.297 89 W C 2.709 179.180 176.519 -0.080 0.000 1.213 89 W CA 1.646 58.868 57.345 -0.205 0.000 1.251 89 W CB 0.041 29.372 29.460 -0.215 0.000 1.136 89 W HN 0.301 nan 8.180 nan 0.000 0.526 90 S N -1.163 114.503 115.700 -0.056 0.000 2.461 90 S HA -0.175 4.295 4.470 -0.000 0.000 0.228 90 S C 1.196 175.778 174.600 -0.031 0.000 1.005 90 S CA 1.494 59.633 58.200 -0.102 0.000 0.942 90 S CB -0.303 62.916 63.200 0.031 0.000 0.776 90 S HN 0.219 nan 8.310 nan 0.000 0.514 91 D N 0.734 121.121 120.400 -0.022 0.000 2.271 91 D HA 0.190 4.830 4.640 -0.000 0.000 0.206 91 D C 1.840 178.066 176.300 -0.123 0.000 0.967 91 D CA 0.232 54.300 54.000 0.113 0.000 0.867 91 D CB -0.175 40.752 40.800 0.211 0.000 0.960 91 D HN 0.269 nan 8.370 nan 0.000 0.509 92 L N 0.677 121.535 121.223 -0.608 0.000 2.043 92 L HA -0.104 4.236 4.340 -0.000 0.000 0.212 92 L C -0.779 175.476 176.870 -1.026 0.000 1.075 92 L CA 1.510 55.591 54.840 -1.266 0.000 0.752 92 L CB -1.079 40.343 42.059 -1.061 0.000 0.891 92 L HN 0.123 nan 8.230 nan 0.000 0.432 93 P HA -0.119 nan 4.420 nan 0.000 0.228 93 P C 0.728 177.793 177.300 -0.392 0.000 1.151 93 P CA 1.188 64.005 63.100 -0.471 0.000 0.770 93 P CB -0.053 31.440 31.700 -0.345 0.000 0.786 94 H N -3.803 115.274 119.070 0.013 0.000 2.586 94 H HA 0.100 4.656 4.556 -0.000 0.000 0.273 94 H C -0.136 175.380 175.328 0.312 0.000 0.997 94 H CA -0.122 56.023 56.048 0.162 0.000 1.177 94 H CB -0.054 29.792 29.762 0.140 0.000 1.471 94 H HN 0.172 nan 8.280 nan 0.000 0.538 95 W N 2.779 124.079 121.300 0.001 0.000 2.546 95 W HA 0.131 4.791 4.660 -0.000 0.000 0.323 95 W C 0.307 176.824 176.519 -0.003 0.000 1.272 95 W CA -1.239 56.094 57.345 -0.020 0.000 1.404 95 W CB -0.480 28.932 29.460 -0.080 0.000 1.411 95 W HN 0.074 nan 8.180 nan 0.000 0.480 96 D N 2.182 122.687 120.400 0.174 0.000 2.382 96 D HA 0.127 4.767 4.640 -0.000 0.000 0.259 96 D C -0.246 176.041 176.300 -0.021 0.000 1.224 96 D CA 0.099 54.150 54.000 0.084 0.000 0.894 96 D CB 0.938 41.768 40.800 0.050 0.000 1.127 96 D HN -0.009 nan 8.370 nan 0.000 0.487 97 V N 6.156 126.001 119.914 -0.116 0.000 2.521 97 V HA 0.034 4.153 4.120 -0.000 0.000 0.286 97 V C 1.480 177.461 176.094 -0.188 0.000 1.034 97 V CA 0.101 62.231 62.300 -0.283 0.000 1.045 97 V CB 1.203 32.641 31.823 -0.641 0.000 0.974 97 V HN 0.585 nan 8.190 nan 0.000 0.480 98 K N 3.097 123.393 120.400 -0.174 0.000 2.214 98 K HA 0.314 4.634 4.320 -0.000 0.000 0.201 98 K C 0.740 177.267 176.600 -0.120 0.000 1.049 98 K CA 0.964 57.177 56.287 -0.122 0.000 0.978 98 K CB 0.744 33.178 32.500 -0.110 0.000 0.842 98 K HN 0.826 nan 8.250 nan 0.000 0.474 99 G N 0.695 109.403 108.800 -0.152 0.000 2.646 99 G HA2 0.487 4.447 3.960 -0.000 0.000 0.291 99 G HA3 0.487 4.447 3.960 -0.000 0.000 0.291 99 G C -1.877 172.932 174.900 -0.152 0.000 1.445 99 G CA -0.376 44.654 45.100 -0.117 0.000 0.814 99 G HN -0.020 nan 8.290 nan 0.000 0.495 100 I N 0.148 120.672 120.570 -0.075 0.000 2.619 100 I HA 0.773 4.943 4.170 -0.000 0.000 0.292 100 I C -1.465 174.668 176.117 0.027 0.000 1.100 100 I CA -0.938 60.307 61.300 -0.091 0.000 1.043 100 I CB 1.955 39.899 38.000 -0.094 0.000 1.239 100 I HN 0.686 nan 8.210 nan 0.000 0.420 101 K N 5.043 125.402 120.400 -0.069 0.000 2.523 101 K HA 0.293 4.613 4.320 -0.000 0.000 0.257 101 K C -1.476 175.075 176.600 -0.081 0.000 0.932 101 K CA -0.587 55.716 56.287 0.026 0.000 0.812 101 K CB 1.721 34.251 32.500 0.049 0.000 1.326 101 K HN 0.553 nan 8.250 nan 0.000 0.433 102 D N 4.494 124.897 120.400 0.004 0.000 2.317 102 D HA 0.150 4.790 4.640 -0.000 0.000 0.252 102 D C 0.515 176.854 176.300 0.065 0.000 1.174 102 D CA -0.271 53.730 54.000 0.003 0.000 0.866 102 D CB 0.700 41.596 40.800 0.161 0.000 1.127 102 D HN 0.595 nan 8.370 nan 0.000 0.467 103 I N 0.593 121.200 120.570 0.063 0.000 3.947 103 I HA 0.162 4.332 4.170 -0.000 0.000 0.327 103 I C 0.974 177.152 176.117 0.102 0.000 1.519 103 I CA -0.549 60.796 61.300 0.074 0.000 1.122 103 I CB 0.405 38.457 38.000 0.086 0.000 1.146 103 I HN -0.005 nan 8.210 nan 0.000 0.442 104 S N 2.412 118.168 115.700 0.094 0.000 2.387 104 S HA -0.221 4.249 4.470 -0.000 0.000 0.230 104 S C 1.737 176.393 174.600 0.094 0.000 1.035 104 S CA 2.218 60.474 58.200 0.092 0.000 1.014 104 S CB -0.455 62.780 63.200 0.058 0.000 0.836 104 S HN 0.805 nan 8.310 nan 0.000 0.466 105 D N 0.842 121.277 120.400 0.059 0.000 2.378 105 D HA -0.127 4.513 4.640 -0.000 0.000 0.222 105 D C 1.302 177.599 176.300 -0.006 0.000 0.980 105 D CA 0.565 54.582 54.000 0.028 0.000 0.907 105 D CB -0.230 40.582 40.800 0.019 0.000 0.899 105 D HN 0.291 nan 8.370 nan 0.000 0.527 106 Q N -0.579 119.206 119.800 -0.025 0.000 2.451 106 Q HA 0.031 4.370 4.340 -0.000 0.000 0.206 106 Q C -0.236 175.518 176.000 -0.409 0.000 0.947 106 Q CA 0.403 56.067 55.803 -0.231 0.000 0.937 106 Q CB 0.069 28.590 28.738 -0.360 0.000 1.025 106 Q HN 0.506 nan 8.270 nan 0.000 0.511 107 Y N 0.494 120.756 120.300 -0.063 0.000 2.462 107 Y HA 0.196 4.746 4.550 -0.000 0.000 0.346 107 Y C 0.171 176.070 175.900 -0.001 0.000 0.976 107 Y CA -1.686 56.400 58.100 -0.025 0.000 1.044 107 Y CB 1.286 39.751 38.460 0.009 0.000 1.230 107 Y HN -0.038 nan 8.280 nan 0.000 0.455 108 D N 0.142 120.644 120.400 0.171 0.000 2.539 108 D HA 0.266 4.906 4.640 -0.000 0.000 0.280 108 D C 0.578 176.958 176.300 0.132 0.000 1.208 108 D CA -0.545 53.515 54.000 0.100 0.000 1.088 108 D CB 0.757 41.594 40.800 0.063 0.000 1.149 108 D HN 0.381 nan 8.370 nan 0.000 0.596 109 K N -0.681 119.764 120.400 0.076 0.000 2.002 109 K HA -0.091 4.229 4.320 -0.000 0.000 0.209 109 K C 2.034 178.726 176.600 0.154 0.000 1.048 109 K CA 1.488 57.823 56.287 0.079 0.000 0.930 109 K CB -0.475 32.042 32.500 0.029 0.000 0.714 109 K HN 0.480 nan 8.250 nan 0.000 0.438 110 A N 1.260 124.157 122.820 0.128 0.000 1.930 110 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 110 A C 2.402 180.098 177.584 0.188 0.000 1.175 110 A CA 1.858 53.977 52.037 0.137 0.000 0.627 110 A CB -1.063 17.995 19.000 0.096 0.000 0.815 110 A HN 0.438 nan 8.150 nan 0.000 0.443 111 G N -0.978 107.956 108.800 0.222 0.000 2.433 111 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.216 111 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.216 111 G C 1.463 176.594 174.900 0.386 0.000 1.186 111 G CA 1.117 46.403 45.100 0.310 0.000 0.779 111 G HN 0.507 nan 8.290 nan 0.000 0.543 112 F N 1.678 121.740 119.950 0.186 0.000 2.091 112 F HA -0.127 4.400 4.527 -0.000 0.000 0.299 112 F C 2.567 178.455 175.800 0.146 0.000 1.103 112 F CA 2.379 60.380 58.000 0.003 0.000 1.228 112 F CB -0.117 38.830 39.000 -0.088 0.000 0.984 112 F HN 0.165 nan 8.300 nan 0.000 0.477 113 K N -0.252 120.244 120.400 0.160 0.000 2.057 113 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 113 K C 2.201 178.918 176.600 0.196 0.000 1.050 113 K CA 1.583 57.952 56.287 0.137 0.000 0.935 113 K CB -0.249 32.400 32.500 0.248 0.000 0.715 113 K HN 0.283 nan 8.250 nan 0.000 0.439 114 S N 0.230 116.045 115.700 0.191 0.000 2.368 114 S HA -0.158 4.311 4.470 -0.000 0.000 0.224 114 S C 1.287 175.987 174.600 0.168 0.000 1.029 114 S CA 1.259 59.569 58.200 0.183 0.000 0.988 114 S CB -0.400 62.903 63.200 0.171 0.000 0.838 114 S HN 0.563 nan 8.310 nan 0.000 0.462 115 W N 1.644 122.919 121.300 -0.042 0.000 2.354 115 W HA -0.131 4.529 4.660 -0.000 0.000 0.315 115 W C 1.842 178.214 176.519 -0.244 0.000 1.206 115 W CA 1.023 58.293 57.345 -0.126 0.000 1.290 115 W CB -0.732 28.603 29.460 -0.209 0.000 1.152 115 W HN 0.250 nan 8.180 nan 0.000 0.489 116 F N -0.156 119.480 119.950 -0.523 0.000 2.154 116 F HA -0.242 4.285 4.527 -0.000 0.000 0.301 116 F C 1.278 176.618 175.800 -0.767 0.000 1.087 116 F CA 1.864 59.312 58.000 -0.920 0.000 1.274 116 F CB -0.652 37.697 39.000 -1.084 0.000 1.009 116 F HN -0.095 nan 8.300 nan 0.000 0.485 117 Y N 0.008 120.257 120.300 -0.084 0.000 2.571 117 Y HA 0.346 4.896 4.550 -0.000 0.000 0.275 117 Y C 1.526 177.361 175.900 -0.107 0.000 1.179 117 Y CA -0.209 57.839 58.100 -0.087 0.000 1.242 117 Y CB -0.022 38.421 38.460 -0.029 0.000 1.126 117 Y HN 0.109 nan 8.280 nan 0.000 0.524 118 G N 0.998 109.759 108.800 -0.064 0.000 2.283 118 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.280 118 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.280 118 G C 0.114 175.020 174.900 0.010 0.000 1.029 118 G CA -0.054 45.017 45.100 -0.049 0.000 0.840 118 G HN 0.182 nan 8.290 nan 0.000 0.505 119 I N 0.625 121.224 120.570 0.048 0.000 2.752 119 I HA 0.341 4.511 4.170 -0.000 0.000 0.287 119 I C 1.910 178.055 176.117 0.046 0.000 1.188 119 I CA 1.370 62.699 61.300 0.048 0.000 1.427 119 I CB -0.283 37.763 38.000 0.076 0.000 1.365 119 I HN 0.888 nan 8.210 nan 0.000 0.585 120 G N 5.529 114.348 108.800 0.031 0.000 2.685 120 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.329 120 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.329 120 G C 1.011 175.933 174.900 0.037 0.000 1.271 120 G CA 0.540 45.660 45.100 0.033 0.000 1.003 120 G HN 0.998 nan 8.290 nan 0.000 0.549 121 G N 0.098 108.927 108.800 0.049 0.000 2.650 121 G HA2 0.299 4.259 3.960 -0.000 0.000 0.214 121 G HA3 0.299 4.259 3.960 -0.000 0.000 0.214 121 G C 1.063 176.005 174.900 0.070 0.000 1.136 121 G CA 1.676 46.809 45.100 0.054 0.000 0.789 121 G HN 1.497 nan 8.290 nan 0.000 0.536 122 S N 0.922 116.671 115.700 0.083 0.000 2.549 122 S HA 0.141 4.611 4.470 -0.000 0.000 0.286 122 S C 0.473 175.101 174.600 0.046 0.000 1.314 122 S CA -0.514 57.745 58.200 0.099 0.000 1.062 122 S CB 0.394 63.656 63.200 0.103 0.000 0.865 122 S HN 0.305 nan 8.310 nan 0.000 0.498 123 E N 2.204 122.438 120.200 0.057 0.000 2.418 123 E HA 0.206 4.556 4.350 -0.000 0.000 0.261 123 E C 0.542 177.149 176.600 0.012 0.000 1.070 123 E CA 0.087 56.521 56.400 0.056 0.000 0.931 123 E CB 0.409 30.178 29.700 0.114 0.000 0.954 123 E HN 0.763 nan 8.360 nan 0.000 0.439 124 A N 2.618 125.459 122.820 0.035 0.000 2.483 124 A HA 0.155 4.475 4.320 -0.000 0.000 0.238 124 A C 0.052 177.760 177.584 0.207 0.000 1.070 124 A CA 0.193 52.232 52.037 0.004 0.000 0.770 124 A CB 0.185 19.028 19.000 -0.261 0.000 1.008 124 A HN 0.346 nan 8.150 nan 0.000 0.497 125 K N 0.395 120.861 120.400 0.111 0.000 2.324 125 K HA 0.535 4.855 4.320 -0.000 0.000 0.253 125 K C -1.139 175.533 176.600 0.121 0.000 0.932 125 K CA -0.455 55.860 56.287 0.045 0.000 0.799 125 K CB 1.764 34.056 32.500 -0.347 0.000 1.154 125 K HN 0.524 nan 8.250 nan 0.000 0.425 126 L N 2.819 124.095 121.223 0.089 0.000 2.265 126 L HA 0.390 4.730 4.340 -0.000 0.000 0.288 126 L C -0.897 175.933 176.870 -0.067 0.000 1.058 126 L CA 0.055 54.916 54.840 0.035 0.000 0.809 126 L CB 0.772 42.773 42.059 -0.096 0.000 1.179 126 L HN 0.525 nan 8.230 nan 0.000 0.429 127 D N 4.955 125.316 120.400 -0.065 0.000 2.392 127 D HA 0.262 4.902 4.640 -0.000 0.000 0.228 127 D C -1.172 175.187 176.300 0.099 0.000 1.074 127 D CA -0.274 53.738 54.000 0.020 0.000 0.838 127 D CB 0.806 41.665 40.800 0.098 0.000 1.067 127 D HN 0.392 nan 8.370 nan 0.000 0.511 128 L N 4.075 125.354 121.223 0.093 0.000 2.270 128 L HA 0.277 4.617 4.340 -0.000 0.000 0.286 128 L C 0.516 177.411 176.870 0.041 0.000 1.059 128 L CA -0.112 54.722 54.840 -0.010 0.000 0.839 128 L CB 1.010 43.049 42.059 -0.034 0.000 1.221 128 L HN 0.288 nan 8.230 nan 0.000 0.431 129 Q N 3.146 122.933 119.800 -0.022 0.000 2.274 129 Q HA 0.428 4.768 4.340 -0.000 0.000 0.256 129 Q C -0.864 174.967 176.000 -0.282 0.000 0.927 129 Q CA -0.234 55.519 55.803 -0.083 0.000 0.939 129 Q CB 1.303 30.086 28.738 0.076 0.000 1.201 129 Q HN 0.345 nan 8.270 nan 0.000 0.426 130 F N -0.421 119.433 119.950 -0.160 0.000 2.457 130 F HA 0.186 4.713 4.527 -0.000 0.000 0.330 130 F C 1.370 177.039 175.800 -0.220 0.000 1.069 130 F CA -0.381 57.542 58.000 -0.128 0.000 1.009 130 F CB 1.530 40.528 39.000 -0.004 0.000 1.276 130 F HN 0.475 nan 8.300 nan 0.000 0.492 131 S N -0.715 114.900 115.700 -0.142 0.000 2.527 131 S HA 0.007 4.477 4.470 -0.000 0.000 0.222 131 S C -0.365 173.995 174.600 -0.401 0.000 0.985 131 S CA 0.483 58.377 58.200 -0.509 0.000 0.921 131 S CB -0.272 62.248 63.200 -1.133 0.000 0.772 131 S HN 0.597 nan 8.310 nan 0.000 0.529 132 D N 0.007 120.328 120.400 -0.132 0.000 2.615 132 D HA 0.206 4.846 4.640 -0.000 0.000 0.267 132 D C -1.040 175.308 176.300 0.080 0.000 1.236 132 D CA -0.455 53.524 54.000 -0.036 0.000 0.839 132 D CB 1.208 41.976 40.800 -0.053 0.000 1.380 132 D HN 0.005 nan 8.370 nan 0.000 0.433 133 T N 0.471 115.075 114.554 0.084 0.000 2.751 133 T HA 0.376 4.726 4.350 -0.000 0.000 0.290 133 T C 0.681 175.399 174.700 0.030 0.000 0.919 133 T CA -0.663 61.487 62.100 0.083 0.000 1.136 133 T CB -0.115 68.779 68.868 0.045 0.000 0.875 133 T HN 0.219 nan 8.240 nan 0.000 0.532 134 I N 5.404 125.967 120.570 -0.013 0.000 2.352 134 I HA 0.277 4.447 4.170 -0.000 0.000 0.290 134 I C -2.140 173.829 176.117 -0.246 0.000 1.036 134 I CA -3.174 57.977 61.300 -0.248 0.000 1.336 134 I CB 0.374 37.960 38.000 -0.690 0.000 1.407 134 I HN 0.373 nan 8.210 nan 0.000 0.497 135 P HA 0.105 nan 4.420 nan 0.000 0.266 135 P C 1.306 178.515 177.300 -0.152 0.000 1.195 135 P CA 0.057 63.053 63.100 -0.173 0.000 0.768 135 P CB 0.983 32.578 31.700 -0.175 0.000 0.838 136 I N 1.953 122.586 120.570 0.105 0.000 2.567 136 I HA -0.275 3.895 4.170 -0.000 0.000 0.257 136 I C 1.604 177.773 176.117 0.088 0.000 1.184 136 I CA 1.651 63.154 61.300 0.338 0.000 1.451 136 I CB -0.096 38.205 38.000 0.502 0.000 1.089 136 I HN 0.358 nan 8.210 nan 0.000 0.441 137 D N 0.871 121.248 120.400 -0.038 0.000 2.149 137 D HA -0.227 4.413 4.640 -0.000 0.000 0.198 137 D C 2.022 178.189 176.300 -0.220 0.000 0.990 137 D CA 1.487 55.429 54.000 -0.097 0.000 0.839 137 D CB 0.047 40.780 40.800 -0.112 0.000 0.948 137 D HN 0.267 nan 8.370 nan 0.000 0.460 138 I N 0.004 120.355 120.570 -0.365 0.000 2.202 138 I HA -0.194 3.976 4.170 -0.000 0.000 0.242 138 I C 2.054 177.785 176.117 -0.645 0.000 1.091 138 I CA 0.824 61.814 61.300 -0.515 0.000 1.368 138 I CB -1.352 36.248 38.000 -0.666 0.000 1.058 138 I HN 0.030 nan 8.210 nan 0.000 0.410 139 F N 1.535 121.171 119.950 -0.522 0.000 2.134 139 F HA -0.189 4.338 4.527 -0.000 0.000 0.299 139 F C 2.754 177.795 175.800 -1.265 0.000 1.097 139 F CA 1.091 58.488 58.000 -1.005 0.000 1.264 139 F CB -1.187 37.396 39.000 -0.694 0.000 1.001 139 F HN 0.199 nan 8.300 nan 0.000 0.479 140 Q N -0.483 119.007 119.800 -0.517 0.000 2.096 140 Q HA -0.177 4.163 4.340 -0.000 0.000 0.204 140 Q C 2.154 177.945 176.000 -0.347 0.000 0.982 140 Q CA 2.204 57.817 55.803 -0.317 0.000 0.850 140 Q CB -0.756 28.006 28.738 0.041 0.000 0.901 140 Q HN 0.364 nan 8.270 nan 0.000 0.422 141 T N 1.666 116.017 114.554 -0.338 0.000 2.674 141 T HA -0.106 4.244 4.350 -0.000 0.000 0.265 141 T C 1.935 176.425 174.700 -0.350 0.000 1.039 141 T CA 1.004 62.941 62.100 -0.271 0.000 1.150 141 T CB -0.312 68.415 68.868 -0.235 0.000 0.864 141 T HN 0.158 nan 8.240 nan 0.000 0.427 142 L N -0.064 120.825 121.223 -0.557 0.000 2.079 142 L HA -0.078 4.262 4.340 -0.000 0.000 0.210 142 L C 1.711 178.303 176.870 -0.463 0.000 1.081 142 L CA 1.258 55.741 54.840 -0.596 0.000 0.752 142 L CB -0.486 41.057 42.059 -0.861 0.000 0.896 142 L HN 0.263 nan 8.230 nan 0.000 0.433 143 F N -1.009 118.652 119.950 -0.480 0.000 2.678 143 F HA 0.199 4.726 4.527 -0.000 0.000 0.305 143 F C 0.854 176.559 175.800 -0.158 0.000 1.090 143 F CA -0.959 56.779 58.000 -0.437 0.000 1.272 143 F CB -0.258 38.331 39.000 -0.685 0.000 1.060 143 F HN -0.115 nan 8.300 nan 0.000 0.576 144 K N -1.098 119.289 120.400 -0.021 0.000 3.129 144 K HA -0.214 4.106 4.320 -0.000 0.000 0.273 144 K C -0.851 175.913 176.600 0.273 0.000 1.123 144 K CA 0.367 56.708 56.287 0.090 0.000 0.800 144 K CB -2.192 30.361 32.500 0.089 0.000 1.238 144 K HN 0.251 nan 8.250 nan 0.000 0.492 145 W N 1.527 122.874 121.300 0.079 0.000 2.190 145 W HA 0.126 4.786 4.660 -0.000 0.000 0.330 145 W C 1.851 178.403 176.519 0.055 0.000 1.299 145 W CA -0.253 57.144 57.345 0.085 0.000 1.215 145 W CB 0.061 29.595 29.460 0.123 0.000 1.147 145 W HN 0.198 nan 8.180 nan 0.000 0.563 146 S N 0.568 116.423 115.700 0.258 0.000 2.548 146 S HA -0.052 4.418 4.470 -0.000 0.000 0.215 146 S C 0.563 175.248 174.600 0.142 0.000 0.976 146 S CA -0.268 58.023 58.200 0.151 0.000 0.908 146 S CB -0.319 62.937 63.200 0.093 0.000 0.781 146 S HN 0.509 nan 8.310 nan 0.000 0.519 147 N N 1.862 120.675 118.700 0.189 0.000 2.353 147 N HA -0.036 4.704 4.740 -0.000 0.000 0.248 147 N C 0.350 175.959 175.510 0.166 0.000 1.240 147 N CA 0.604 53.757 53.050 0.172 0.000 0.862 147 N CB 0.284 38.910 38.487 0.231 0.000 1.086 147 N HN 0.380 nan 8.380 nan 0.000 0.453 148 Q N -0.060 119.809 119.800 0.114 0.000 2.073 148 Q HA 0.124 4.464 4.340 -0.000 0.000 0.215 148 Q C -0.531 175.487 176.000 0.030 0.000 0.776 148 Q CA -0.360 55.485 55.803 0.069 0.000 1.008 148 Q CB 0.479 29.234 28.738 0.029 0.000 1.196 148 Q HN 0.756 nan 8.270 nan 0.000 0.458 149 S N -1.072 114.650 115.700 0.037 0.000 2.738 149 S HA 0.492 4.962 4.470 -0.000 0.000 0.284 149 S C 0.251 174.859 174.600 0.013 0.000 1.146 149 S CA -0.545 57.569 58.200 -0.143 0.000 0.997 149 S CB 0.357 63.304 63.200 -0.422 0.000 1.081 149 S HN 0.296 nan 8.310 nan 0.000 0.553 150 F N -0.388 119.624 119.950 0.103 0.000 3.093 150 F HA -0.223 4.304 4.527 -0.000 0.000 0.287 150 F C 1.520 177.389 175.800 0.115 0.000 0.882 150 F CA 0.761 58.852 58.000 0.151 0.000 1.063 150 F CB -2.383 36.749 39.000 0.220 0.000 1.097 150 F HN 0.885 nan 8.300 nan 0.000 0.604 151 E N -0.595 119.648 120.200 0.071 0.000 2.333 151 E HA -0.236 4.114 4.350 -0.000 0.000 0.200 151 E C 1.208 177.692 176.600 -0.193 0.000 1.010 151 E CA 1.981 58.320 56.400 -0.101 0.000 0.841 151 E CB -0.399 29.124 29.700 -0.296 0.000 0.757 151 E HN 0.747 nan 8.360 nan 0.000 0.508 152 Y N 1.543 121.904 120.300 0.102 0.000 2.458 152 Y HA 0.128 4.678 4.550 -0.000 0.000 0.256 152 Y C 1.164 177.081 175.900 0.029 0.000 1.159 152 Y CA -0.096 58.036 58.100 0.055 0.000 1.261 152 Y CB 0.661 39.146 38.460 0.043 0.000 1.119 152 Y HN 0.051 nan 8.280 nan 0.000 0.524 153 S N 0.540 116.351 115.700 0.186 0.000 2.603 153 S HA 0.536 5.006 4.470 -0.000 0.000 0.268 153 S C 0.127 174.564 174.600 -0.273 0.000 1.317 153 S CA -0.250 57.934 58.200 -0.027 0.000 1.012 153 S CB 1.534 64.814 63.200 0.133 0.000 0.926 153 S HN 0.217 nan 8.310 nan 0.000 0.539 154 S N 0.565 115.823 115.700 -0.735 0.000 2.579 154 S HA 0.844 5.314 4.470 -0.000 0.000 0.272 154 S C -1.456 172.506 174.600 -1.063 0.000 1.141 154 S CA -0.963 56.870 58.200 -0.610 0.000 0.843 154 S CB 0.704 63.773 63.200 -0.219 0.000 1.122 154 S HN 0.693 nan 8.310 nan 0.000 0.468 155 F N 0.633 120.746 119.950 0.272 0.000 2.619 155 F HA 0.437 4.963 4.527 -0.000 0.000 0.308 155 F C -0.024 175.939 175.800 0.272 0.000 1.097 155 F CA -0.947 57.231 58.000 0.297 0.000 0.953 155 F CB 1.991 41.174 39.000 0.306 0.000 1.287 155 F HN 0.691 nan 8.300 nan 0.000 0.446 156 D N -1.658 119.029 120.400 0.478 0.000 2.398 156 D HA 0.113 4.753 4.640 -0.000 0.000 0.210 156 D C -0.143 176.295 176.300 0.230 0.000 1.094 156 D CA 0.346 54.537 54.000 0.319 0.000 0.839 156 D CB -0.013 40.913 40.800 0.210 0.000 0.963 156 D HN 0.462 nan 8.370 nan 0.000 0.506 157 H N -0.264 119.131 119.070 0.541 0.000 2.974 157 H HA 0.461 5.017 4.556 -0.000 0.000 0.366 157 H C -0.792 174.757 175.328 0.368 0.000 1.155 157 H CA -0.739 55.610 56.048 0.502 0.000 1.186 157 H CB 2.383 32.467 29.762 0.536 0.000 1.799 157 H HN -0.131 nan 8.280 nan 0.000 0.541 158 I N 4.194 125.007 120.570 0.405 0.000 2.410 158 I HA 0.115 4.285 4.170 -0.000 0.000 0.286 158 I C -0.951 175.256 176.117 0.150 0.000 1.009 158 I CA -0.967 60.451 61.300 0.197 0.000 1.111 158 I CB 1.354 39.450 38.000 0.161 0.000 1.262 158 I HN 0.202 nan 8.210 nan 0.000 0.443 159 L N 6.548 127.837 121.223 0.109 0.000 2.346 159 L HA 0.733 5.073 4.340 -0.000 0.000 0.274 159 L C -0.740 176.173 176.870 0.071 0.000 1.007 159 L CA -0.790 54.039 54.840 -0.018 0.000 0.818 159 L CB 1.085 42.953 42.059 -0.319 0.000 1.284 159 L HN 0.352 nan 8.230 nan 0.000 0.424 160 I N 2.799 123.372 120.570 0.005 0.000 2.411 160 I HA 0.452 4.622 4.170 -0.000 0.000 0.284 160 I C -2.324 173.789 176.117 -0.007 0.000 1.012 160 I CA -1.717 59.623 61.300 0.067 0.000 1.119 160 I CB 1.996 40.030 38.000 0.056 0.000 1.261 160 I HN 0.454 nan 8.210 nan 0.000 0.448 161 P HA 0.199 nan 4.420 nan 0.000 0.275 161 P C -0.646 176.726 177.300 0.120 0.000 1.227 161 P CA -0.074 63.093 63.100 0.112 0.000 0.781 161 P CB 0.450 32.267 31.700 0.196 0.000 0.906 162 F N 1.132 121.141 119.950 0.099 0.000 2.375 162 F HA 0.190 4.716 4.527 -0.000 0.000 0.313 162 F C 1.241 177.136 175.800 0.159 0.000 1.176 162 F CA 0.342 58.409 58.000 0.111 0.000 1.142 162 F CB -0.356 38.650 39.000 0.011 0.000 1.275 162 F HN 0.373 nan 8.300 nan 0.000 0.544 163 N N -0.052 118.850 118.700 0.337 0.000 2.758 163 N HA -0.184 4.556 4.740 -0.000 0.000 0.248 163 N C -1.309 174.305 175.510 0.173 0.000 1.076 163 N CA 0.365 53.552 53.050 0.229 0.000 0.696 163 N CB -1.182 37.407 38.487 0.170 0.000 0.979 163 N HN 0.382 nan 8.380 nan 0.000 0.550 164 E N 0.030 120.342 120.200 0.186 0.000 2.028 164 E HA 0.185 4.535 4.350 -0.000 0.000 0.266 164 E C 1.115 177.645 176.600 -0.116 0.000 0.962 164 E CA 0.064 56.417 56.400 -0.079 0.000 0.784 164 E CB 0.497 29.936 29.700 -0.435 0.000 1.114 164 E HN 0.483 nan 8.360 nan 0.000 0.414 165 T N -0.172 114.354 114.554 -0.047 0.000 3.031 165 T HA 0.062 4.412 4.350 -0.000 0.000 0.254 165 T C 0.935 175.586 174.700 -0.083 0.000 1.060 165 T CA 0.102 62.178 62.100 -0.041 0.000 1.135 165 T CB 0.341 69.209 68.868 -0.001 0.000 0.896 165 T HN -0.031 nan 8.240 nan 0.000 0.472 166 K N 1.434 121.778 120.400 -0.093 0.000 2.285 166 K HA 0.575 4.895 4.320 -0.000 0.000 0.255 166 K C 1.563 178.081 176.600 -0.136 0.000 1.000 166 K CA 0.424 56.654 56.287 -0.096 0.000 0.887 166 K CB -0.148 32.302 32.500 -0.083 0.000 0.997 166 K HN 0.188 nan 8.250 nan 0.000 0.510 167 A N 1.306 124.057 122.820 -0.116 0.000 1.930 167 A HA -0.084 4.235 4.320 -0.000 0.000 0.217 167 A C 0.216 177.702 177.584 -0.164 0.000 1.175 167 A CA 1.116 53.074 52.037 -0.131 0.000 0.627 167 A CB -0.321 18.621 19.000 -0.097 0.000 0.815 167 A HN 0.624 nan 8.150 nan 0.000 0.443 168 N N 1.541 120.154 118.700 -0.146 0.000 2.415 168 N HA 0.275 5.015 4.740 -0.000 0.000 0.246 168 N C -0.764 174.627 175.510 -0.199 0.000 1.078 168 N CA 0.233 53.188 53.050 -0.157 0.000 0.942 168 N CB 0.950 39.367 38.487 -0.117 0.000 1.140 168 N HN 0.427 nan 8.380 nan 0.000 0.501 169 K N 1.612 121.852 120.400 -0.268 0.000 2.166 169 K HA 0.467 4.787 4.320 -0.000 0.000 0.245 169 K C -0.184 176.258 176.600 -0.262 0.000 0.967 169 K CA -0.668 55.416 56.287 -0.339 0.000 0.863 169 K CB 1.923 34.063 32.500 -0.599 0.000 1.107 169 K HN 0.186 nan 8.250 nan 0.000 0.436 170 K N 2.044 122.302 120.400 -0.237 0.000 2.345 170 K HA 0.464 4.784 4.320 -0.000 0.000 0.255 170 K C -0.466 175.952 176.600 -0.304 0.000 0.934 170 K CA -0.568 55.542 56.287 -0.294 0.000 0.801 170 K CB 1.396 33.720 32.500 -0.294 0.000 1.137 170 K HN 0.562 nan 8.250 nan 0.000 0.424 171 I N -1.510 118.819 120.570 -0.401 0.000 3.067 171 I HA 0.624 4.794 4.170 -0.000 0.000 0.312 171 I C -1.336 174.475 176.117 -0.510 0.000 1.073 171 I CA -1.136 60.032 61.300 -0.220 0.000 1.016 171 I CB 1.523 39.517 38.000 -0.010 0.000 1.227 171 I HN 0.464 nan 8.210 nan 0.000 0.456 172 Y N 1.994 122.317 120.300 0.039 0.000 2.470 172 Y HA 0.581 5.131 4.550 -0.000 0.000 0.341 172 Y C -0.847 175.015 175.900 -0.064 0.000 1.021 172 Y CA -0.859 57.259 58.100 0.030 0.000 1.025 172 Y CB 2.083 40.682 38.460 0.232 0.000 1.266 172 Y HN 0.325 nan 8.280 nan 0.000 0.448 173 L N 4.338 125.485 121.223 -0.125 0.000 2.264 173 L HA 0.680 5.020 4.340 -0.000 0.000 0.289 173 L C -0.839 175.878 176.870 -0.256 0.000 1.044 173 L CA -0.913 53.601 54.840 -0.543 0.000 0.807 173 L CB 0.905 42.100 42.059 -1.440 0.000 1.192 173 L HN 0.363 nan 8.230 nan 0.000 0.425 174 V N 2.085 122.152 119.914 0.256 0.000 2.588 174 V HA 0.297 4.417 4.120 -0.000 0.000 0.304 174 V C -0.108 176.452 176.094 0.778 0.000 1.042 174 V CA -0.454 62.201 62.300 0.591 0.000 0.877 174 V CB 2.164 34.384 31.823 0.662 0.000 0.996 174 V HN 0.763 nan 8.190 nan 0.000 0.425 175 S N 2.924 119.017 115.700 0.656 0.000 2.532 175 S HA 0.352 4.822 4.470 -0.000 0.000 0.318 175 S C 0.436 175.229 174.600 0.321 0.000 1.083 175 S CA -0.425 58.043 58.200 0.447 0.000 1.131 175 S CB 0.137 63.463 63.200 0.209 0.000 0.973 175 S HN 0.685 nan 8.310 nan 0.000 0.468 176 Y N 4.397 124.862 120.300 0.275 0.000 2.030 176 Y HA -0.226 4.324 4.550 -0.000 0.000 0.274 176 Y C 2.493 178.356 175.900 -0.061 0.000 1.153 176 Y CA 2.709 60.857 58.100 0.081 0.000 1.115 176 Y CB -0.576 37.871 38.460 -0.022 0.000 0.969 176 Y HN 0.664 nan 8.280 nan 0.000 0.488 177 S N -0.318 115.428 115.700 0.076 0.000 2.400 177 S HA -0.179 4.291 4.470 -0.000 0.000 0.232 177 S C 1.671 176.173 174.600 -0.165 0.000 1.025 177 S CA 1.643 59.811 58.200 -0.053 0.000 0.993 177 S CB -0.269 62.973 63.200 0.069 0.000 0.808 177 S HN 0.402 nan 8.310 nan 0.000 0.478 178 K N 0.611 120.934 120.400 -0.129 0.000 2.444 178 K HA 0.146 4.466 4.320 -0.000 0.000 0.193 178 K C 0.528 176.971 176.600 -0.262 0.000 1.024 178 K CA -0.008 56.195 56.287 -0.140 0.000 1.077 178 K CB 0.066 32.533 32.500 -0.055 0.000 0.833 178 K HN 0.250 nan 8.250 nan 0.000 0.517 179 Q N 1.034 120.540 119.800 -0.490 0.000 2.461 179 Q HA -0.200 4.139 4.340 -0.000 0.000 0.273 179 Q C -1.190 174.567 176.000 -0.405 0.000 1.163 179 Q CA 0.195 55.460 55.803 -0.897 0.000 0.929 179 Q CB -1.222 26.958 28.738 -0.931 0.000 1.334 179 Q HN 0.324 nan 8.270 nan 0.000 0.499 180 L N 1.199 122.357 121.223 -0.107 0.000 2.312 180 L HA 0.568 4.908 4.340 -0.000 0.000 0.281 180 L C 0.233 177.240 176.870 0.229 0.000 1.070 180 L CA -0.576 54.309 54.840 0.075 0.000 0.805 180 L CB 1.092 43.229 42.059 0.130 0.000 1.174 180 L HN 0.155 nan 8.230 nan 0.000 0.434 181 I N 4.057 124.739 120.570 0.187 0.000 2.478 181 I HA 0.297 4.467 4.170 -0.000 0.000 0.287 181 I C -1.069 175.109 176.117 0.101 0.000 1.042 181 I CA -0.592 60.821 61.300 0.188 0.000 1.067 181 I CB 2.265 40.323 38.000 0.096 0.000 1.233 181 I HN 0.289 nan 8.210 nan 0.000 0.431 182 L N 5.832 127.058 121.223 0.004 0.000 2.287 182 L HA 0.355 4.695 4.340 -0.000 0.000 0.287 182 L C 0.226 177.045 176.870 -0.085 0.000 1.022 182 L CA -0.133 54.603 54.840 -0.174 0.000 0.814 182 L CB 1.342 43.166 42.059 -0.391 0.000 1.217 182 L HN 0.551 nan 8.230 nan 0.000 0.420 183 E N 3.450 123.609 120.200 -0.068 0.000 2.152 183 E HA 0.355 4.705 4.350 -0.000 0.000 0.285 183 E C -1.360 175.080 176.600 -0.267 0.000 1.043 183 E CA -0.444 55.870 56.400 -0.143 0.000 0.839 183 E CB 0.967 30.659 29.700 -0.014 0.000 1.069 183 E HN 0.359 nan 8.360 nan 0.000 0.399 184 V N 4.986 124.676 119.914 -0.373 0.000 2.328 184 V HA 0.165 4.285 4.120 -0.000 0.000 0.278 184 V C 0.135 176.039 176.094 -0.318 0.000 1.021 184 V CA -0.723 61.369 62.300 -0.347 0.000 0.838 184 V CB 1.363 32.963 31.823 -0.371 0.000 0.999 184 V HN 0.694 nan 8.190 nan 0.000 0.447 185 T N 4.870 119.269 114.554 -0.258 0.000 2.832 185 T HA 0.515 4.865 4.350 -0.000 0.000 0.296 185 T C -0.223 174.356 174.700 -0.201 0.000 0.968 185 T CA 0.115 62.088 62.100 -0.211 0.000 1.107 185 T CB 1.457 70.229 68.868 -0.159 0.000 0.916 185 T HN 0.453 nan 8.240 nan 0.000 0.517 186 V N 2.696 122.502 119.914 -0.179 0.000 3.181 186 V HA 0.508 4.628 4.120 -0.000 0.000 0.308 186 V C -1.332 174.657 176.094 -0.175 0.000 1.214 186 V CA -0.884 61.331 62.300 -0.142 0.000 1.053 186 V CB 2.667 34.466 31.823 -0.040 0.000 1.069 186 V HN 0.892 nan 8.190 nan 0.000 0.441 187 E N 1.279 121.388 120.200 -0.151 0.000 2.171 187 E HA 0.640 4.990 4.350 -0.000 0.000 0.271 187 E C -1.442 174.989 176.600 -0.280 0.000 0.916 187 E CA -0.242 56.039 56.400 -0.199 0.000 0.774 187 E CB 1.960 31.583 29.700 -0.128 0.000 1.128 187 E HN 0.573 nan 8.360 nan 0.000 0.403 188 S N 1.629 117.071 115.700 -0.430 0.000 2.619 188 S HA 0.474 4.944 4.470 -0.000 0.000 0.280 188 S C 0.151 174.517 174.600 -0.389 0.000 1.150 188 S CA -0.168 57.651 58.200 -0.635 0.000 0.978 188 S CB 1.442 63.777 63.200 -1.442 0.000 1.041 188 S HN 0.590 nan 8.310 nan 0.000 0.485 189 A N 4.421 127.092 122.820 -0.248 0.000 1.968 189 A HA 0.084 4.404 4.320 -0.000 0.000 0.217 189 A C 1.298 178.813 177.584 -0.114 0.000 1.169 189 A CA 1.261 53.215 52.037 -0.138 0.000 0.638 189 A CB -0.524 18.431 19.000 -0.075 0.000 0.812 189 A HN 0.875 nan 8.150 nan 0.000 0.446 190 N N -2.242 116.387 118.700 -0.119 0.000 2.236 190 N HA 0.110 4.850 4.740 -0.000 0.000 0.196 190 N C 1.094 176.574 175.510 -0.050 0.000 1.114 190 N CA 0.080 53.105 53.050 -0.042 0.000 0.859 190 N CB -0.020 38.497 38.487 0.050 0.000 0.982 190 N HN 0.565 nan 8.380 nan 0.000 0.493 191 Y N 2.327 122.407 120.300 -0.367 0.000 2.053 191 Y HA -0.236 4.314 4.550 -0.000 0.000 0.277 191 Y C 2.478 178.275 175.900 -0.171 0.000 1.159 191 Y CA 1.691 59.565 58.100 -0.376 0.000 1.125 191 Y CB -0.118 37.921 38.460 -0.701 0.000 0.969 191 Y HN -0.096 nan 8.280 nan 0.000 0.492 192 R N 0.244 120.771 120.500 0.046 0.000 2.096 192 R HA -0.278 4.062 4.340 -0.000 0.000 0.240 192 R C 2.240 178.480 176.300 -0.100 0.000 1.139 192 R CA 2.119 58.209 56.100 -0.015 0.000 0.952 192 R CB -0.629 29.704 30.300 0.055 0.000 0.854 192 R HN 0.512 nan 8.270 nan 0.000 0.436 193 N N 0.149 118.811 118.700 -0.064 0.000 2.084 193 N HA -0.140 4.600 4.740 -0.000 0.000 0.190 193 N C 1.714 177.186 175.510 -0.063 0.000 1.030 193 N CA 1.760 54.782 53.050 -0.047 0.000 0.849 193 N CB -0.104 38.370 38.487 -0.023 0.000 1.012 193 N HN 0.261 nan 8.380 nan 0.000 0.423 194 I N -0.107 120.414 120.570 -0.082 0.000 2.179 194 I HA -0.232 3.937 4.170 -0.000 0.000 0.242 194 I C 1.805 177.838 176.117 -0.142 0.000 1.088 194 I CA 0.852 62.107 61.300 -0.075 0.000 1.357 194 I CB -0.235 37.757 38.000 -0.013 0.000 1.051 194 I HN 0.241 nan 8.210 nan 0.000 0.409 195 M N -0.083 119.322 119.600 -0.325 0.000 2.374 195 M HA -0.139 4.341 4.480 -0.000 0.000 0.264 195 M C 1.843 178.120 176.300 -0.037 0.000 1.067 195 M CA 1.249 56.341 55.300 -0.346 0.000 1.103 195 M CB -1.543 30.580 32.600 -0.794 0.000 1.402 195 M HN 0.289 nan 8.290 nan 0.000 0.444 196 N N 1.019 119.682 118.700 -0.062 0.000 2.135 196 N HA -0.129 4.611 4.740 -0.000 0.000 0.186 196 N C 1.178 176.694 175.510 0.009 0.000 1.027 196 N CA 1.155 54.203 53.050 -0.004 0.000 0.849 196 N CB -0.011 38.465 38.487 -0.019 0.000 1.002 196 N HN 0.246 nan 8.380 nan 0.000 0.425 197 D N 1.084 121.483 120.400 -0.002 0.000 2.084 197 D HA -0.103 4.537 4.640 -0.000 0.000 0.194 197 D C 2.222 178.532 176.300 0.017 0.000 0.990 197 D CA 0.504 54.507 54.000 0.004 0.000 0.826 197 D CB -0.410 40.392 40.800 0.003 0.000 0.971 197 D HN 0.211 nan 8.370 nan 0.000 0.453 198 L N 0.424 121.676 121.223 0.048 0.000 1.978 198 L HA -0.270 4.070 4.340 -0.000 0.000 0.218 198 L C 2.436 179.324 176.870 0.030 0.000 1.075 198 L CA 1.457 56.350 54.840 0.087 0.000 0.767 198 L CB -0.481 41.715 42.059 0.228 0.000 0.890 198 L HN 0.025 nan 8.230 nan 0.000 0.434 199 K N 0.563 120.998 120.400 0.058 0.000 2.113 199 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 199 K C 1.614 178.147 176.600 -0.112 0.000 1.047 199 K CA 1.873 58.097 56.287 -0.104 0.000 0.928 199 K CB -0.263 32.211 32.500 -0.044 0.000 0.716 199 K HN 0.390 nan 8.250 nan 0.000 0.446 200 N N -0.664 118.003 118.700 -0.054 0.000 2.300 200 N HA -0.027 4.713 4.740 -0.000 0.000 0.179 200 N C 1.285 176.763 175.510 -0.054 0.000 1.016 200 N CA 0.524 53.544 53.050 -0.050 0.000 0.876 200 N CB 0.065 38.537 38.487 -0.025 0.000 0.979 200 N HN 0.118 nan 8.380 nan 0.000 0.432 201 R N 0.661 121.133 120.500 -0.048 0.000 2.317 201 R HA 0.052 4.392 4.340 -0.000 0.000 0.208 201 R C 1.767 178.028 176.300 -0.066 0.000 0.914 201 R CA 0.010 56.087 56.100 -0.037 0.000 1.060 201 R CB 0.123 30.416 30.300 -0.012 0.000 1.015 201 R HN 0.322 nan 8.270 nan 0.000 0.498 202 Q N 0.724 120.438 119.800 -0.145 0.000 2.077 202 Q HA -0.195 4.145 4.340 -0.000 0.000 0.206 202 Q C 1.611 177.464 176.000 -0.245 0.000 0.989 202 Q CA 2.177 57.804 55.803 -0.293 0.000 0.853 202 Q CB 0.062 28.500 28.738 -0.500 0.000 0.907 202 Q HN 0.198 nan 8.270 nan 0.000 0.418 203 S N 0.845 116.449 115.700 -0.160 0.000 2.374 203 S HA -0.173 4.297 4.470 -0.000 0.000 0.227 203 S C 1.069 175.704 174.600 0.058 0.000 1.037 203 S CA 1.716 59.896 58.200 -0.034 0.000 1.024 203 S CB -0.397 62.790 63.200 -0.023 0.000 0.861 203 S HN 0.507 nan 8.310 nan 0.000 0.456 204 N N 0.093 118.816 118.700 0.038 0.000 2.313 204 N HA 0.237 4.977 4.740 -0.000 0.000 0.207 204 N C -0.278 175.290 175.510 0.098 0.000 1.141 204 N CA -0.132 52.958 53.050 0.067 0.000 0.830 204 N CB 0.077 38.588 38.487 0.041 0.000 1.008 204 N HN 0.351 nan 8.380 nan 0.000 0.481 205 M N 1.193 120.876 119.600 0.139 0.000 2.274 205 M HA 0.290 4.770 4.480 -0.000 0.000 0.344 205 M C -2.303 174.161 176.300 0.273 0.000 1.161 205 M CA -1.865 53.544 55.300 0.182 0.000 1.126 205 M CB 0.895 33.610 32.600 0.192 0.000 1.522 205 M HN -0.252 nan 8.290 nan 0.000 0.461 206 P HA 0.068 nan 4.420 nan 0.000 0.264 206 P C -1.310 176.292 177.300 0.504 0.000 1.193 206 P CA -0.045 63.276 63.100 0.368 0.000 0.763 206 P CB 0.403 32.380 31.700 0.463 0.000 0.810 207 A N 4.245 127.286 122.820 0.368 0.000 2.362 207 A HA 0.538 4.858 4.320 -0.000 0.000 0.276 207 A C -0.579 177.235 177.584 0.384 0.000 1.153 207 A CA -0.119 52.086 52.037 0.279 0.000 0.813 207 A CB -0.381 18.677 19.000 0.096 0.000 1.081 207 A HN 0.467 nan 8.150 nan 0.000 0.507 208 F N 1.234 121.258 119.950 0.123 0.000 2.561 208 F HA 0.624 5.151 4.527 -0.000 0.000 0.321 208 F C 0.827 176.626 175.800 -0.002 0.000 1.065 208 F CA -0.173 57.914 58.000 0.145 0.000 0.934 208 F CB 2.631 41.782 39.000 0.252 0.000 1.215 208 F HN 0.729 nan 8.300 nan 0.000 0.471 209 S N 1.419 117.136 115.700 0.029 0.000 2.697 209 S HA 0.710 5.180 4.470 -0.000 0.000 0.289 209 S C -1.444 172.847 174.600 -0.516 0.000 1.149 209 S CA -0.946 57.072 58.200 -0.304 0.000 0.850 209 S CB 1.512 64.464 63.200 -0.415 0.000 1.151 209 S HN 0.561 nan 8.310 nan 0.000 0.491 210 L N 1.918 122.742 121.223 -0.665 0.000 2.260 210 L HA 0.478 4.818 4.340 -0.000 0.000 0.289 210 L C -1.277 175.257 176.870 -0.560 0.000 1.057 210 L CA -0.396 54.121 54.840 -0.537 0.000 0.811 210 L CB 0.113 41.852 42.059 -0.534 0.000 1.184 210 L HN 0.581 nan 8.230 nan 0.000 0.429 211 F N 1.001 120.871 119.950 -0.133 0.000 2.427 211 F HA 0.279 4.806 4.527 -0.000 0.000 0.346 211 F C 0.712 176.509 175.800 -0.004 0.000 1.120 211 F CA -0.461 57.495 58.000 -0.074 0.000 1.033 211 F CB 1.668 40.616 39.000 -0.086 0.000 1.126 211 F HN 0.305 nan 8.300 nan 0.000 0.462 212 S N 5.043 120.817 115.700 0.122 0.000 2.405 212 S HA 0.443 4.913 4.470 -0.000 0.000 0.291 212 S C -0.119 174.580 174.600 0.164 0.000 1.137 212 S CA -0.341 57.921 58.200 0.104 0.000 1.061 212 S CB -0.328 62.892 63.200 0.034 0.000 1.001 212 S HN 0.359 nan 8.310 nan 0.000 0.507 213 I N 3.182 123.912 120.570 0.267 0.000 2.378 213 I HA 0.589 4.759 4.170 -0.000 0.000 0.291 213 I C 0.853 177.100 176.117 0.216 0.000 0.992 213 I CA -0.196 61.224 61.300 0.200 0.000 1.154 213 I CB 1.206 39.276 38.000 0.116 0.000 1.315 213 I HN 0.824 nan 8.210 nan 0.000 0.448 214 G N 4.772 113.643 108.800 0.119 0.000 2.615 214 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 214 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 214 G C 0.172 175.128 174.900 0.093 0.000 1.339 214 G CA 0.023 45.188 45.100 0.108 0.000 0.884 214 G HN 0.825 nan 8.290 nan 0.000 0.559 215 S N -2.198 113.550 115.700 0.080 0.000 2.780 215 S HA 0.608 5.078 4.470 -0.000 0.000 0.248 215 S C 1.450 176.081 174.600 0.052 0.000 1.036 215 S CA 0.986 59.221 58.200 0.057 0.000 1.061 215 S CB 0.781 64.007 63.200 0.044 0.000 1.037 215 S HN 1.889 nan 8.310 nan 0.000 0.584 216 K N 1.446 121.886 120.400 0.067 0.000 2.370 216 K HA 0.408 4.728 4.320 -0.000 0.000 0.194 216 K C 0.665 177.280 176.600 0.025 0.000 1.070 216 K CA 0.306 56.624 56.287 0.051 0.000 0.998 216 K CB 0.004 32.543 32.500 0.065 0.000 0.911 216 K HN 0.523 nan 8.250 nan 0.000 0.533 217 K N -0.237 120.171 120.400 0.014 0.000 2.469 217 K HA 0.489 4.809 4.320 -0.000 0.000 0.268 217 K C -1.210 175.249 176.600 -0.235 0.000 1.027 217 K CA -0.798 55.401 56.287 -0.147 0.000 0.893 217 K CB 2.025 34.344 32.500 -0.301 0.000 1.460 217 K HN 0.220 nan 8.250 nan 0.000 0.449 218 E N 0.640 120.561 120.200 -0.466 0.000 2.312 218 E HA 0.530 4.880 4.350 -0.000 0.000 0.267 218 E C -1.284 174.889 176.600 -0.712 0.000 0.894 218 E CA -0.786 55.400 56.400 -0.356 0.000 0.773 218 E CB 1.793 31.357 29.700 -0.227 0.000 1.241 218 E HN 0.257 nan 8.360 nan 0.000 0.432 219 F N 0.951 120.877 119.950 -0.041 0.000 2.556 219 F HA 0.254 4.781 4.527 -0.000 0.000 0.314 219 F C -0.349 175.423 175.800 -0.047 0.000 1.106 219 F CA -1.175 56.801 58.000 -0.041 0.000 0.911 219 F CB 1.144 40.123 39.000 -0.035 0.000 1.190 219 F HN 0.134 nan 8.300 nan 0.000 0.448 220 L N 4.817 126.083 121.223 0.072 0.000 2.500 220 L HA 0.309 4.649 4.340 -0.000 0.000 0.272 220 L C -0.315 176.695 176.870 0.232 0.000 1.149 220 L CA 0.597 55.446 54.840 0.015 0.000 0.897 220 L CB -0.368 41.553 42.059 -0.230 0.000 1.178 220 L HN 0.569 nan 8.230 nan 0.000 0.473 221 L N 5.246 126.631 121.223 0.270 0.000 2.466 221 L HA 0.466 4.806 4.340 -0.000 0.000 0.258 221 L C -2.364 174.332 176.870 -0.290 0.000 0.973 221 L CA -1.986 52.808 54.840 -0.077 0.000 0.826 221 L CB 2.734 44.526 42.059 -0.445 0.000 1.372 221 L HN 0.337 nan 8.230 nan 0.000 0.409 222 P HA 0.025 nan 4.420 nan 0.000 0.266 222 P C -0.184 176.960 177.300 -0.259 0.000 1.186 222 P CA 0.339 62.876 63.100 -0.939 0.000 0.767 222 P CB 0.472 31.810 31.700 -0.604 0.000 0.820 223 N N 0.699 119.324 118.700 -0.125 0.000 2.331 223 N HA -0.079 4.661 4.740 -0.000 0.000 0.180 223 N C 0.194 175.709 175.510 0.009 0.000 1.019 223 N CA 1.030 54.105 53.050 0.043 0.000 0.881 223 N CB 0.100 38.604 38.487 0.029 0.000 0.972 223 N HN 0.372 nan 8.380 nan 0.000 0.435 224 K N -0.686 119.684 120.400 -0.050 0.000 2.499 224 K HA 0.412 4.732 4.320 -0.000 0.000 0.277 224 K C -2.784 173.788 176.600 -0.048 0.000 1.025 224 K CA -1.742 54.523 56.287 -0.038 0.000 0.900 224 K CB 1.613 34.110 32.500 -0.005 0.000 1.494 224 K HN -0.315 nan 8.250 nan 0.000 0.442 225 P HA 0.050 nan 4.420 nan 0.000 0.268 225 P C -1.050 176.263 177.300 0.022 0.000 1.208 225 P CA -0.142 62.961 63.100 0.005 0.000 0.777 225 P CB 0.411 32.113 31.700 0.003 0.000 0.875 226 L N 1.971 123.220 121.223 0.043 0.000 2.334 226 L HA 0.442 4.782 4.340 -0.000 0.000 0.273 226 L C 0.252 177.131 176.870 0.015 0.000 1.013 226 L CA 0.239 55.106 54.840 0.045 0.000 0.816 226 L CB 1.472 43.577 42.059 0.076 0.000 1.278 226 L HN 0.225 nan 8.230 nan 0.000 0.431 227 T N 4.031 118.595 114.554 0.017 0.000 2.770 227 T HA 0.713 5.063 4.350 -0.000 0.000 0.297 227 T C -0.222 174.477 174.700 -0.002 0.000 0.997 227 T CA -0.291 61.812 62.100 0.005 0.000 0.949 227 T CB 0.359 69.235 68.868 0.013 0.000 0.941 227 T HN 0.360 nan 8.240 nan 0.000 0.457 228 M N 2.228 121.818 119.600 -0.018 0.000 2.501 228 M HA 0.385 4.865 4.480 -0.000 0.000 0.293 228 M C -0.629 175.677 176.300 0.010 0.000 1.192 228 M CA -1.095 54.196 55.300 -0.016 0.000 0.886 228 M CB 2.131 34.691 32.600 -0.068 0.000 1.710 228 M HN 0.404 nan 8.290 nan 0.000 0.457 229 D N 2.344 122.765 120.400 0.036 0.000 2.378 229 D HA 0.177 4.817 4.640 -0.000 0.000 0.238 229 D C -0.206 176.139 176.300 0.075 0.000 1.180 229 D CA 0.458 54.484 54.000 0.044 0.000 0.895 229 D CB 1.225 42.051 40.800 0.043 0.000 1.192 229 D HN 0.441 nan 8.370 nan 0.000 0.438 230 K N 0.563 120.985 120.400 0.038 0.000 2.651 230 K HA 0.402 4.722 4.320 -0.000 0.000 0.283 230 K C 0.945 177.532 176.600 -0.023 0.000 1.018 230 K CA -0.719 55.587 56.287 0.031 0.000 1.127 230 K CB -0.037 32.466 32.500 0.005 0.000 1.501 230 K HN 0.349 nan 8.250 nan 0.000 0.608 231 K N 1.464 121.843 120.400 -0.035 0.000 2.564 231 K HA -0.074 4.246 4.320 -0.000 0.000 0.280 231 K C 0.512 177.081 176.600 -0.052 0.000 1.120 231 K CA 1.542 57.795 56.287 -0.056 0.000 0.848 231 K CB -0.375 32.118 32.500 -0.011 0.000 0.988 231 K HN 0.774 nan 8.250 nan 0.000 0.499 232 E N -4.222 115.984 120.200 0.010 0.000 1.872 232 E HA 0.497 4.847 4.350 -0.000 0.000 0.238 232 E C -1.448 175.271 176.600 0.198 0.000 1.762 232 E CA -0.274 56.149 56.400 0.038 0.000 1.053 232 E CB 0.162 29.846 29.700 -0.026 0.000 1.469 232 E HN 0.554 nan 8.360 nan 0.000 0.556 233 F N -0.622 119.266 119.950 -0.104 0.000 4.078 233 F HA 0.338 4.865 4.527 -0.000 0.000 0.326 233 F C -1.119 174.637 175.800 -0.073 0.000 0.999 233 F CA 0.514 58.445 58.000 -0.115 0.000 0.812 233 F CB 0.506 39.454 39.000 -0.088 0.000 1.778 233 F HN 0.293 nan 8.300 nan 0.000 0.487 234 V N 1.644 121.602 119.914 0.073 0.000 4.697 234 V HA -0.186 3.934 4.120 -0.000 0.000 0.409 234 V C 0.461 176.498 176.094 -0.095 0.000 0.683 234 V CA 0.716 63.034 62.300 0.030 0.000 1.630 234 V CB -2.365 29.520 31.823 0.102 0.000 1.964 234 V HN 1.106 nan 8.190 nan 0.000 0.478 235 T N 1.314 115.762 114.554 -0.176 0.000 3.244 235 T HA 0.473 4.823 4.350 -0.000 0.000 0.422 235 T C 1.121 175.830 174.700 0.016 0.000 1.121 235 T CA 1.892 63.932 62.100 -0.100 0.000 1.112 235 T CB 0.781 69.588 68.868 -0.102 0.000 1.369 235 T HN 1.502 nan 8.240 nan 0.000 0.513 236 E N -1.342 118.912 120.200 0.089 0.000 2.564 236 E HA 0.460 4.810 4.350 -0.000 0.000 0.203 236 E C 0.807 177.469 176.600 0.103 0.000 0.867 236 E CA 0.792 57.241 56.400 0.082 0.000 1.250 236 E CB -0.255 29.493 29.700 0.081 0.000 1.215 236 E HN 1.435 nan 8.360 nan 0.000 0.566 237 S N -0.617 115.190 115.700 0.178 0.000 3.223 237 S HA -0.051 4.419 4.470 -0.000 0.000 0.856 237 S C -0.483 174.184 174.600 0.111 0.000 1.079 237 S CA 0.361 58.675 58.200 0.191 0.000 1.166 237 S CB -0.707 62.579 63.200 0.144 0.000 0.818 237 S HN 0.828 nan 8.310 nan 0.000 0.256 238 I N 4.787 125.431 120.570 0.124 0.000 2.433 238 I HA 0.434 4.604 4.170 -0.000 0.000 0.292 238 I C 0.546 176.683 176.117 0.033 0.000 1.001 238 I CA -0.883 60.398 61.300 -0.032 0.000 1.119 238 I CB 1.595 39.407 38.000 -0.312 0.000 1.289 238 I HN 0.553 nan 8.210 nan 0.000 0.438 239 K N 3.741 124.118 120.400 -0.040 0.000 2.401 239 K HA 0.121 4.441 4.320 -0.000 0.000 0.278 239 K C 1.164 177.810 176.600 0.077 0.000 1.018 239 K CA 0.041 56.341 56.287 0.023 0.000 0.981 239 K CB 0.641 33.135 32.500 -0.010 0.000 0.933 239 K HN 0.567 nan 8.250 nan 0.000 0.477 240 T N 1.575 116.232 114.554 0.172 0.000 2.778 240 T HA -0.179 4.171 4.350 -0.000 0.000 0.269 240 T C 1.596 176.411 174.700 0.192 0.000 1.050 240 T CA 1.428 63.682 62.100 0.256 0.000 1.137 240 T CB -0.074 68.888 68.868 0.156 0.000 0.860 240 T HN 0.570 nan 8.240 nan 0.000 0.468 241 N N 0.239 118.991 118.700 0.087 0.000 2.188 241 N HA -0.110 4.630 4.740 -0.000 0.000 0.184 241 N C 1.625 177.143 175.510 0.013 0.000 1.018 241 N CA 1.382 54.464 53.050 0.053 0.000 0.858 241 N CB -0.038 38.461 38.487 0.019 0.000 0.989 241 N HN 0.306 nan 8.380 nan 0.000 0.426 242 T N 0.322 114.828 114.554 -0.080 0.000 2.788 242 T HA -0.072 4.278 4.350 -0.000 0.000 0.268 242 T C 1.448 176.010 174.700 -0.230 0.000 1.044 242 T CA 1.031 63.008 62.100 -0.204 0.000 1.139 242 T CB -0.294 68.359 68.868 -0.358 0.000 0.867 242 T HN 0.193 nan 8.240 nan 0.000 0.454 243 F N 1.340 121.258 119.950 -0.053 0.000 2.163 243 F HA 0.127 4.654 4.527 -0.000 0.000 0.297 243 F C 2.342 178.101 175.800 -0.069 0.000 1.094 243 F CA 0.688 58.624 58.000 -0.107 0.000 1.290 243 F CB -0.351 38.574 39.000 -0.125 0.000 1.017 243 F HN 0.026 nan 8.300 nan 0.000 0.483 244 K N -0.004 120.542 120.400 0.243 0.000 2.026 244 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 244 K C 2.079 178.848 176.600 0.282 0.000 1.048 244 K CA 1.423 57.928 56.287 0.364 0.000 0.929 244 K CB -0.069 32.599 32.500 0.280 0.000 0.713 244 K HN 0.112 nan 8.250 nan 0.000 0.439 245 Q N -0.546 119.324 119.800 0.116 0.000 2.291 245 Q HA -0.082 4.257 4.340 -0.000 0.000 0.205 245 Q C 1.756 177.771 176.000 0.025 0.000 0.970 245 Q CA 1.388 57.228 55.803 0.060 0.000 0.876 245 Q CB 0.121 28.863 28.738 0.007 0.000 0.935 245 Q HN 0.431 nan 8.270 nan 0.000 0.455 246 A N -0.406 122.400 122.820 -0.022 0.000 2.063 246 A HA 0.151 4.471 4.320 -0.000 0.000 0.211 246 A C 1.959 179.449 177.584 -0.156 0.000 1.177 246 A CA 0.086 52.067 52.037 -0.093 0.000 0.759 246 A CB 0.062 18.978 19.000 -0.139 0.000 0.857 246 A HN 0.240 nan 8.150 nan 0.000 0.468 247 L N -1.803 119.287 121.223 -0.221 0.000 2.357 247 L HA 0.256 4.596 4.340 -0.000 0.000 0.211 247 L C 0.004 176.603 176.870 -0.451 0.000 1.075 247 L CA -0.002 54.493 54.840 -0.576 0.000 0.830 247 L CB -0.146 41.221 42.059 -1.152 0.000 0.996 247 L HN 0.233 nan 8.230 nan 0.000 0.467 248 F N 0.274 120.194 119.950 -0.050 0.000 2.384 248 F HA 0.057 4.584 4.527 -0.000 0.000 0.338 248 F C 1.747 177.596 175.800 0.081 0.000 1.103 248 F CA -0.226 57.856 58.000 0.136 0.000 1.157 248 F CB 1.278 40.363 39.000 0.141 0.000 1.167 248 F HN -0.109 nan 8.300 nan 0.000 0.529 249 S N -0.474 115.403 115.700 0.295 0.000 2.474 249 S HA -0.097 4.373 4.470 -0.000 0.000 0.235 249 S C 0.138 174.828 174.600 0.149 0.000 0.997 249 S CA 0.843 59.149 58.200 0.178 0.000 0.949 249 S CB -0.272 63.023 63.200 0.159 0.000 0.766 249 S HN 0.687 nan 8.310 nan 0.000 0.517 250 D N 0.510 121.020 120.400 0.184 0.000 2.337 250 D HA 0.390 5.029 4.640 -0.000 0.000 0.238 250 D C -2.685 173.648 176.300 0.056 0.000 1.331 250 D CA -1.658 52.402 54.000 0.101 0.000 0.967 250 D CB 1.454 42.296 40.800 0.071 0.000 1.382 250 D HN -0.132 nan 8.370 nan 0.000 0.549 251 P HA -0.067 nan 4.420 nan 0.000 0.226 251 P C 1.209 178.451 177.300 -0.097 0.000 1.153 251 P CA 0.661 63.730 63.100 -0.052 0.000 0.777 251 P CB 0.211 31.923 31.700 0.020 0.000 0.794 252 S N -0.149 115.520 115.700 -0.051 0.000 2.474 252 S HA -0.100 4.370 4.470 -0.000 0.000 0.235 252 S C 1.637 176.197 174.600 -0.067 0.000 0.997 252 S CA 0.833 59.004 58.200 -0.049 0.000 0.949 252 S CB -1.288 61.898 63.200 -0.023 0.000 0.766 252 S HN 0.370 nan 8.310 nan 0.000 0.517 253 I N -0.886 119.632 120.570 -0.087 0.000 4.018 253 I HA 0.484 4.653 4.170 -0.000 0.000 0.337 253 I C 0.505 176.533 176.117 -0.148 0.000 1.327 253 I CA -0.659 60.589 61.300 -0.088 0.000 1.100 253 I CB 0.403 38.374 38.000 -0.049 0.000 1.025 253 I HN 0.149 nan 8.210 nan 0.000 0.396 254 V N 3.487 123.243 119.914 -0.263 0.000 2.686 254 V HA 0.473 4.593 4.120 -0.000 0.000 0.295 254 V C 0.197 176.166 176.094 -0.208 0.000 1.055 254 V CA -0.039 62.035 62.300 -0.378 0.000 1.050 254 V CB 1.055 32.372 31.823 -0.843 0.000 0.984 254 V HN 0.762 nan 8.190 nan 0.000 0.482 255 R N 3.208 123.620 120.500 -0.146 0.000 3.080 255 R HA 0.788 5.128 4.340 -0.000 0.000 0.248 255 R C -0.050 176.224 176.300 -0.043 0.000 1.324 255 R CA -0.256 55.797 56.100 -0.077 0.000 1.036 255 R CB 0.196 30.464 30.300 -0.054 0.000 1.360 255 R HN 0.807 nan 8.270 nan 0.000 0.479 265 V N 2.492 122.424 119.914 0.030 0.000 2.333 265 V HA 0.761 4.881 4.120 -0.000 0.000 0.274 265 V C 0.018 176.146 176.094 0.056 0.000 1.028 265 V CA -0.145 62.178 62.300 0.038 0.000 0.851 265 V CB 0.779 32.615 31.823 0.021 0.000 1.000 265 V HN 0.724 nan 8.190 nan 0.000 0.456 266 L N 4.777 126.062 121.223 0.104 0.000 2.342 266 L HA 0.954 5.294 4.340 -0.000 0.000 0.271 266 L C 0.290 177.273 176.870 0.188 0.000 1.008 266 L CA -0.669 54.241 54.840 0.115 0.000 0.818 266 L CB 2.341 44.482 42.059 0.136 0.000 1.296 266 L HN 0.810 nan 8.230 nan 0.000 0.427 267 T N -3.043 111.561 114.554 0.084 0.000 2.821 267 T HA 0.396 4.746 4.350 -0.000 0.000 0.306 267 T C -0.817 173.876 174.700 -0.011 0.000 1.313 267 T CA -0.711 61.460 62.100 0.118 0.000 1.012 267 T CB 2.120 71.032 68.868 0.073 0.000 1.298 267 T HN 0.658 nan 8.240 nan 0.000 0.502 268 D N -1.376 119.058 120.400 0.056 0.000 2.650 268 D HA 0.360 5.000 4.640 -0.000 0.000 0.265 268 D C 1.459 177.778 176.300 0.032 0.000 1.339 268 D CA 0.177 54.173 54.000 -0.007 0.000 0.816 268 D CB -0.222 40.582 40.800 0.007 0.000 1.091 268 D HN 1.356 nan 8.370 nan 0.000 0.483 269 G N 1.576 110.395 108.800 0.031 0.000 2.284 269 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.247 269 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.247 269 G C 0.716 175.630 174.900 0.023 0.000 1.012 269 G CA 0.496 45.609 45.100 0.021 0.000 0.618 269 G HN 0.660 nan 8.290 nan 0.000 0.521 270 I N -2.516 118.078 120.570 0.040 0.000 4.390 270 I HA 0.567 4.737 4.170 -0.000 0.000 0.334 270 I C -0.157 175.953 176.117 -0.012 0.000 1.379 270 I CA 0.294 61.605 61.300 0.017 0.000 1.197 270 I CB 0.153 38.168 38.000 0.025 0.000 1.396 270 I HN 0.109 nan 8.210 nan 0.000 0.511 271 S N 1.782 117.491 115.700 0.016 0.000 2.592 271 S HA 0.564 5.033 4.470 -0.000 0.000 0.275 271 S C -0.521 174.070 174.600 -0.016 0.000 1.169 271 S CA -0.632 57.498 58.200 -0.117 0.000 0.958 271 S CB 2.372 65.467 63.200 -0.175 0.000 1.095 271 S HN 0.252 nan 8.310 nan 0.000 0.471 272 R N 1.944 122.345 120.500 -0.164 0.000 2.474 272 R HA 0.562 4.902 4.340 -0.000 0.000 0.295 272 R C -1.069 175.197 176.300 -0.056 0.000 0.980 272 R CA -0.746 55.334 56.100 -0.033 0.000 0.934 272 R CB 1.206 31.474 30.300 -0.053 0.000 1.101 272 R HN 0.443 nan 8.270 nan 0.000 0.469 273 L N 3.297 124.609 121.223 0.148 0.000 2.377 273 L HA 0.307 4.647 4.340 -0.000 0.000 0.270 273 L C -1.355 175.567 176.870 0.086 0.000 0.991 273 L CA -0.422 54.520 54.840 0.170 0.000 0.851 273 L CB 1.556 43.830 42.059 0.358 0.000 1.218 273 L HN 0.647 nan 8.230 nan 0.000 0.420 274 D N 4.391 124.789 120.400 -0.004 0.000 2.280 274 D HA 0.307 4.947 4.640 -0.000 0.000 0.236 274 D C -1.067 175.184 176.300 -0.082 0.000 1.082 274 D CA -0.214 53.768 54.000 -0.030 0.000 0.834 274 D CB 2.212 42.988 40.800 -0.041 0.000 1.100 274 D HN 0.229 nan 8.370 nan 0.000 0.486 275 V N 5.448 125.327 119.914 -0.058 0.000 2.313 275 V HA 0.232 4.352 4.120 -0.000 0.000 0.278 275 V C 0.360 176.426 176.094 -0.047 0.000 1.017 275 V CA -1.021 61.227 62.300 -0.087 0.000 0.823 275 V CB 1.126 32.922 31.823 -0.043 0.000 1.010 275 V HN 0.507 nan 8.190 nan 0.000 0.443 276 N N 4.961 123.626 118.700 -0.058 0.000 2.485 276 N HA 0.336 5.076 4.740 -0.000 0.000 0.243 276 N C 0.719 176.215 175.510 -0.023 0.000 0.987 276 N CA -0.321 52.709 53.050 -0.034 0.000 0.940 276 N CB 1.647 40.112 38.487 -0.036 0.000 1.122 276 N HN 0.597 nan 8.380 nan 0.000 0.509 277 L N 2.707 123.924 121.223 -0.011 0.000 2.093 277 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 277 L C 2.636 179.492 176.870 -0.024 0.000 1.085 277 L CA 1.444 56.282 54.840 -0.003 0.000 0.755 277 L CB -0.555 41.506 42.059 0.005 0.000 0.904 277 L HN 0.630 nan 8.230 nan 0.000 0.435 278 S N -0.330 115.352 115.700 -0.030 0.000 2.368 278 S HA -0.208 4.262 4.470 -0.000 0.000 0.225 278 S C 2.046 176.611 174.600 -0.058 0.000 1.030 278 S CA 1.641 59.813 58.200 -0.047 0.000 0.999 278 S CB -0.353 62.827 63.200 -0.033 0.000 0.844 278 S HN 0.334 nan 8.310 nan 0.000 0.459 279 Q N -0.344 119.435 119.800 -0.035 0.000 2.444 279 Q HA 0.213 4.553 4.340 -0.000 0.000 0.206 279 Q C 0.283 176.285 176.000 0.004 0.000 0.948 279 Q CA 0.237 56.028 55.803 -0.020 0.000 0.946 279 Q CB -0.350 28.381 28.738 -0.012 0.000 1.027 279 Q HN 0.786 nan 8.270 nan 0.000 0.513 280 R N 0.243 120.746 120.500 0.006 0.000 3.416 280 R HA -0.223 4.117 4.340 -0.000 0.000 0.263 280 R C 0.075 176.431 176.300 0.093 0.000 1.053 280 R CA 0.911 57.071 56.100 0.101 0.000 0.705 280 R CB -1.866 28.544 30.300 0.182 0.000 1.124 280 R HN 0.561 nan 8.270 nan 0.000 0.444 281 Q N 0.096 119.889 119.800 -0.010 0.000 2.372 281 Q HA 0.614 4.954 4.340 -0.000 0.000 0.273 281 Q C -1.258 174.629 176.000 -0.189 0.000 1.078 281 Q CA -0.880 54.869 55.803 -0.090 0.000 0.806 281 Q CB 2.416 31.119 28.738 -0.059 0.000 1.332 281 Q HN 0.059 nan 8.270 nan 0.000 0.435 282 V N 2.874 122.586 119.914 -0.338 0.000 2.715 282 V HA 0.512 4.632 4.120 -0.000 0.000 0.310 282 V C -0.824 175.033 176.094 -0.395 0.000 1.054 282 V CA -0.593 61.416 62.300 -0.485 0.000 0.928 282 V CB 1.904 33.107 31.823 -1.034 0.000 1.007 282 V HN 0.831 nan 8.190 nan 0.000 0.437 283 Q N 2.407 122.034 119.800 -0.288 0.000 2.305 283 Q HA 0.542 4.881 4.340 -0.000 0.000 0.271 283 Q C -2.186 173.760 176.000 -0.089 0.000 1.046 283 Q CA -0.567 55.123 55.803 -0.188 0.000 0.798 283 Q CB 2.418 31.084 28.738 -0.121 0.000 1.286 283 Q HN 0.667 nan 8.270 nan 0.000 0.435 284 F N 3.318 123.112 119.950 -0.260 0.000 2.496 284 F HA 0.433 4.960 4.527 -0.000 0.000 0.341 284 F C -0.966 174.742 175.800 -0.154 0.000 1.134 284 F CA -0.115 57.750 58.000 -0.225 0.000 0.968 284 F CB 1.364 40.215 39.000 -0.248 0.000 1.205 284 F HN 0.500 nan 8.300 nan 0.000 0.436 285 Q N 3.050 122.566 119.800 -0.473 0.000 2.416 285 Q HA 0.759 5.099 4.340 -0.000 0.000 0.279 285 Q C -1.014 174.686 176.000 -0.500 0.000 1.101 285 Q CA -1.089 54.488 55.803 -0.376 0.000 0.830 285 Q CB 2.818 31.431 28.738 -0.208 0.000 1.402 285 Q HN 0.567 nan 8.270 nan 0.000 0.445 290 V N -0.413 119.506 119.914 0.008 0.000 6.022 290 V HA 0.709 4.828 4.120 -0.000 0.000 0.072 290 V C -0.090 176.022 176.094 0.030 0.000 0.831 290 V CA 0.381 62.692 62.300 0.019 0.000 1.200 290 V CB 0.885 32.723 31.823 0.026 0.000 2.152 290 V HN 1.341 nan 8.190 nan 0.000 0.512 291 Q N 0.977 120.808 119.800 0.052 0.000 3.657 291 Q HA 0.071 4.411 4.340 -0.000 0.000 0.117 291 Q C -0.411 175.638 176.000 0.082 0.000 0.947 291 Q CA 0.445 56.294 55.803 0.077 0.000 1.318 291 Q CB 0.408 29.181 28.738 0.058 0.000 1.117 291 Q HN 1.035 nan 8.270 nan 0.000 0.601 292 S N 1.247 117.031 115.700 0.141 0.000 2.536 292 S HA -0.040 4.430 4.470 -0.000 0.000 0.290 292 S C 0.604 175.210 174.600 0.009 0.000 1.302 292 S CA 1.145 59.406 58.200 0.101 0.000 1.037 292 S CB 1.240 64.616 63.200 0.294 0.000 0.804 292 S HN 0.754 nan 8.310 nan 0.000 0.506 293 T N -0.209 114.278 114.554 -0.112 0.000 3.029 293 T HA 0.167 4.517 4.350 -0.000 0.000 0.256 293 T C 1.411 176.010 174.700 -0.168 0.000 0.914 293 T CA 0.343 62.386 62.100 -0.096 0.000 0.880 293 T CB -0.587 68.237 68.868 -0.073 0.000 1.246 293 T HN 0.905 nan 8.240 nan 0.000 0.523 294 S N 0.156 115.632 115.700 -0.373 0.000 2.575 294 S HA 0.332 4.801 4.470 -0.000 0.000 0.215 294 S C 0.014 174.380 174.600 -0.390 0.000 0.966 294 S CA -0.575 57.381 58.200 -0.406 0.000 0.911 294 S CB -0.499 62.401 63.200 -0.499 0.000 0.780 294 S HN 0.561 nan 8.310 nan 0.000 0.514 295 Y N 2.201 122.471 120.300 -0.050 0.000 2.331 295 Y HA 0.461 5.011 4.550 -0.000 0.000 0.338 295 Y C 0.651 176.519 175.900 -0.053 0.000 0.992 295 Y CA -1.294 56.757 58.100 -0.081 0.000 1.121 295 Y CB 1.028 39.404 38.460 -0.141 0.000 1.184 295 Y HN 0.113 nan 8.280 nan 0.000 0.469 296 Q N 1.080 120.947 119.800 0.111 0.000 2.256 296 Q HA 0.157 4.497 4.340 -0.000 0.000 0.232 296 Q C 0.863 176.875 176.000 0.021 0.000 0.965 296 Q CA -0.339 55.496 55.803 0.055 0.000 0.908 296 Q CB 1.178 29.931 28.738 0.026 0.000 1.209 296 Q HN 0.777 nan 8.270 nan 0.000 0.489 297 T N 1.091 115.652 114.554 0.011 0.000 2.620 297 T HA -0.266 4.084 4.350 -0.000 0.000 0.267 297 T C 1.705 176.343 174.700 -0.103 0.000 1.044 297 T CA 1.767 63.853 62.100 -0.024 0.000 1.161 297 T CB -0.766 68.093 68.868 -0.016 0.000 0.862 297 T HN 0.920 nan 8.240 nan 0.000 0.438 298 G N 1.043 109.771 108.800 -0.120 0.000 2.476 298 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.218 298 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.218 298 G C 1.448 176.235 174.900 -0.189 0.000 1.164 298 G CA 1.504 46.496 45.100 -0.179 0.000 0.768 298 G HN 0.614 nan 8.290 nan 0.000 0.560 299 E N 0.369 120.475 120.200 -0.156 0.000 2.072 299 E HA -0.025 4.325 4.350 -0.000 0.000 0.191 299 E C 2.462 178.858 176.600 -0.340 0.000 0.985 299 E CA 0.682 56.953 56.400 -0.216 0.000 0.801 299 E CB -0.448 29.166 29.700 -0.142 0.000 0.750 299 E HN 0.443 nan 8.360 nan 0.000 0.452 300 L N 0.223 121.282 121.223 -0.274 0.000 2.083 300 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 300 L C 2.480 179.239 176.870 -0.185 0.000 1.083 300 L CA 0.978 55.628 54.840 -0.317 0.000 0.752 300 L CB -0.339 41.675 42.059 -0.075 0.000 0.899 300 L HN 0.264 nan 8.230 nan 0.000 0.433 301 I N -0.417 120.047 120.570 -0.177 0.000 2.252 301 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 301 I C 2.504 178.565 176.117 -0.093 0.000 1.102 301 I CA 1.327 62.519 61.300 -0.179 0.000 1.385 301 I CB -0.192 37.547 38.000 -0.435 0.000 1.064 301 I HN 0.206 nan 8.210 nan 0.000 0.414 302 K N 0.868 121.167 120.400 -0.168 0.000 2.057 302 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 302 K C 2.125 178.648 176.600 -0.127 0.000 1.049 302 K CA 1.316 57.521 56.287 -0.137 0.000 0.931 302 K CB -0.098 32.298 32.500 -0.174 0.000 0.714 302 K HN 0.238 nan 8.250 nan 0.000 0.440 303 K N 0.483 120.717 120.400 -0.277 0.000 2.057 303 K HA -0.077 4.243 4.320 -0.000 0.000 0.207 303 K C 2.288 178.905 176.600 0.028 0.000 1.049 303 K CA 1.485 57.547 56.287 -0.375 0.000 0.931 303 K CB -0.028 31.820 32.500 -1.087 0.000 0.714 303 K HN -0.001 nan 8.250 nan 0.000 0.440 304 S N 1.154 116.974 115.700 0.200 0.000 2.368 304 S HA -0.221 4.249 4.470 -0.000 0.000 0.225 304 S C 1.984 176.693 174.600 0.182 0.000 1.030 304 S CA 1.554 59.999 58.200 0.410 0.000 0.999 304 S CB -0.241 63.305 63.200 0.576 0.000 0.844 304 S HN 0.313 nan 8.310 nan 0.000 0.459 305 Q N 1.921 121.833 119.800 0.187 0.000 2.030 305 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 305 Q C 1.814 177.926 176.000 0.187 0.000 0.986 305 Q CA 1.874 57.814 55.803 0.229 0.000 0.843 305 Q CB -0.414 28.434 28.738 0.184 0.000 0.904 305 Q HN 0.240 nan 8.270 nan 0.000 0.420 306 K N -0.728 119.742 120.400 0.116 0.000 2.063 306 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 306 K C 1.978 178.615 176.600 0.063 0.000 1.048 306 K CA 1.558 57.894 56.287 0.083 0.000 0.928 306 K CB -0.722 31.803 32.500 0.041 0.000 0.713 306 K HN 0.392 nan 8.250 nan 0.000 0.442 307 Y N 0.910 121.203 120.300 -0.012 0.000 2.145 307 Y HA -0.169 4.381 4.550 -0.000 0.000 0.286 307 Y C 1.535 177.258 175.900 -0.295 0.000 1.145 307 Y CA 1.563 59.622 58.100 -0.069 0.000 1.148 307 Y CB -0.157 38.338 38.460 0.059 0.000 0.981 307 Y HN -0.057 nan 8.280 nan 0.000 0.507 308 L N 0.032 120.986 121.223 -0.449 0.000 2.201 308 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 308 L C 2.368 178.637 176.870 -1.001 0.000 1.105 308 L CA 1.642 55.897 54.840 -0.976 0.000 0.775 308 L CB -0.498 40.688 42.059 -1.456 0.000 0.913 308 L HN 0.247 nan 8.230 nan 0.000 0.440 309 E N 0.564 120.506 120.200 -0.430 0.000 2.046 309 E HA -0.197 4.153 4.350 -0.000 0.000 0.190 309 E C 1.653 178.153 176.600 -0.167 0.000 0.982 309 E CA 1.363 57.716 56.400 -0.079 0.000 0.800 309 E CB -0.001 29.839 29.700 0.233 0.000 0.756 309 E HN 0.337 nan 8.360 nan 0.000 0.449 310 D N -0.374 119.907 120.400 -0.199 0.000 2.264 310 D HA -0.108 4.532 4.640 -0.000 0.000 0.208 310 D C 1.439 177.580 176.300 -0.266 0.000 0.966 310 D CA 1.706 55.596 54.000 -0.182 0.000 0.864 310 D CB -0.252 40.464 40.800 -0.141 0.000 0.933 310 D HN 0.428 nan 8.370 nan 0.000 0.499 311 T N -3.494 110.801 114.554 -0.431 0.000 3.105 311 T HA 0.372 4.722 4.350 -0.000 0.000 0.253 311 T C 1.450 175.950 174.700 -0.333 0.000 1.047 311 T CA 0.258 62.107 62.100 -0.419 0.000 0.944 311 T CB 0.343 68.840 68.868 -0.619 0.000 1.016 311 T HN 0.154 nan 8.240 nan 0.000 0.544 312 G N 1.326 109.936 108.800 -0.316 0.000 2.323 312 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.292 312 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.292 312 G C 0.726 175.453 174.900 -0.289 0.000 1.040 312 G CA 0.388 45.349 45.100 -0.232 0.000 0.942 312 G HN 0.556 nan 8.290 nan 0.000 0.506 313 S N -1.275 114.101 115.700 -0.539 0.000 2.489 313 S HA 0.022 4.492 4.470 -0.000 0.000 0.228 313 S C 1.088 175.469 174.600 -0.365 0.000 0.995 313 S CA 0.305 58.215 58.200 -0.484 0.000 0.934 313 S CB -0.094 62.707 63.200 -0.665 0.000 0.771 313 S HN 0.636 nan 8.310 nan 0.000 0.522 314 W N 2.948 124.226 121.300 -0.037 0.000 1.160 314 W HA 0.112 4.772 4.660 -0.000 0.000 0.525 314 W C 1.880 178.496 176.519 0.161 0.000 0.583 314 W CA -0.303 57.098 57.345 0.094 0.000 2.494 314 W CB -0.909 28.612 29.460 0.103 0.000 1.262 314 W HN 0.199 nan 8.180 nan 0.000 0.206 315 T N -1.684 113.083 114.554 0.354 0.000 2.788 315 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 315 T C 0.592 175.484 174.700 0.321 0.000 1.044 315 T CA 1.417 63.686 62.100 0.281 0.000 1.139 315 T CB 0.023 69.038 68.868 0.246 0.000 0.867 315 T HN 0.097 nan 8.240 nan 0.000 0.454 316 D N -1.004 119.679 120.400 0.472 0.000 2.714 316 D HA 0.251 4.891 4.640 -0.000 0.000 0.278 316 D C -1.250 175.276 176.300 0.377 0.000 1.102 316 D CA -0.626 53.535 54.000 0.269 0.000 1.108 316 D CB 1.043 41.863 40.800 0.033 0.000 1.444 316 D HN 0.254 nan 8.370 nan 0.000 0.568 317 H N 0.455 119.585 119.070 0.101 0.000 2.934 317 H HA 0.229 4.785 4.556 -0.000 0.000 0.273 317 H C -1.215 174.184 175.328 0.119 0.000 1.121 317 H CA 0.349 56.462 56.048 0.108 0.000 1.451 317 H CB -0.778 29.018 29.762 0.057 0.000 1.469 317 H HN 0.146 nan 8.280 nan 0.000 0.476 318 Y N 3.175 123.563 120.300 0.147 0.000 2.361 318 Y HA 0.354 4.904 4.550 -0.000 0.000 0.332 318 Y C 0.287 176.186 175.900 -0.001 0.000 1.101 318 Y CA -0.452 57.768 58.100 0.199 0.000 1.137 318 Y CB 1.476 40.237 38.460 0.502 0.000 1.207 318 Y HN 0.570 nan 8.280 nan 0.000 0.463 319 Q N 2.126 122.049 119.800 0.204 0.000 2.394 319 Q HA 0.308 4.648 4.340 -0.000 0.000 0.273 319 Q C -1.416 174.813 176.000 0.382 0.000 1.089 319 Q CA -1.188 54.638 55.803 0.037 0.000 0.812 319 Q CB 2.651 30.948 28.738 -0.736 0.000 1.353 319 Q HN 0.618 nan 8.270 nan 0.000 0.438 320 F N 1.808 121.885 119.950 0.212 0.000 2.578 320 F HA 0.046 4.573 4.527 -0.000 0.000 0.376 320 F C -0.118 175.681 175.800 -0.002 0.000 1.085 320 F CA 0.244 58.179 58.000 -0.108 0.000 1.260 320 F CB 0.319 39.234 39.000 -0.140 0.000 1.095 320 F HN 0.659 nan 8.300 nan 0.000 0.573 321 F N 5.123 124.586 119.950 -0.813 0.000 2.490 321 F HA 0.229 4.756 4.527 -0.000 0.000 0.280 321 F C 0.129 175.409 175.800 -0.867 0.000 1.030 321 F CA 0.659 58.351 58.000 -0.514 0.000 1.367 321 F CB 0.091 39.127 39.000 0.061 0.000 1.131 321 F HN 0.610 nan 8.300 nan 0.000 0.632 322 N N -0.265 117.810 118.700 -1.042 0.000 3.501 322 N HA 0.131 4.871 4.740 -0.000 0.000 0.235 322 N C -1.972 173.392 175.510 -0.242 0.000 1.442 322 N CA -0.512 52.143 53.050 -0.659 0.000 0.872 322 N CB 1.109 39.535 38.487 -0.100 0.000 1.414 322 N HN 0.207 nan 8.380 nan 0.000 0.485 323 I N 0.917 121.562 120.570 0.124 0.000 2.436 323 I HA 0.388 4.558 4.170 -0.000 0.000 0.289 323 I C -0.090 176.113 176.117 0.143 0.000 1.010 323 I CA -0.561 60.866 61.300 0.212 0.000 1.098 323 I CB 1.072 39.249 38.000 0.294 0.000 1.266 323 I HN 0.682 nan 8.210 nan 0.000 0.434 324 N N 4.291 123.067 118.700 0.128 0.000 2.273 324 N HA -0.089 4.651 4.740 -0.000 0.000 0.227 324 N C 0.420 175.989 175.510 0.098 0.000 1.292 324 N CA 0.560 53.674 53.050 0.108 0.000 0.875 324 N CB 0.565 39.112 38.487 0.099 0.000 1.105 324 N HN 0.581 nan 8.380 nan 0.000 0.434 325 D N -1.003 119.448 120.400 0.086 0.000 2.178 325 D HA -0.095 4.545 4.640 -0.000 0.000 0.202 325 D C 0.866 177.208 176.300 0.071 0.000 0.974 325 D CA 1.157 55.201 54.000 0.074 0.000 0.841 325 D CB -0.179 40.660 40.800 0.066 0.000 0.953 325 D HN 0.490 nan 8.370 nan 0.000 0.478 326 S N -0.222 115.522 115.700 0.073 0.000 2.602 326 S HA 0.105 4.575 4.470 -0.000 0.000 0.246 326 S C 0.220 174.872 174.600 0.087 0.000 1.009 326 S CA -0.470 57.772 58.200 0.070 0.000 1.052 326 S CB -0.287 62.949 63.200 0.060 0.000 0.778 326 S HN 0.131 nan 8.310 nan 0.000 0.455 327 Q N 0.306 120.167 119.800 0.101 0.000 2.435 327 Q HA -0.243 4.097 4.340 -0.000 0.000 0.312 327 Q C -0.286 175.802 176.000 0.147 0.000 1.333 327 Q CA 0.638 56.518 55.803 0.129 0.000 0.883 327 Q CB -1.409 27.410 28.738 0.135 0.000 1.170 327 Q HN 0.843 nan 8.270 nan 0.000 0.443 328 Q N 0.798 120.674 119.800 0.127 0.000 2.340 328 Q HA 0.463 4.803 4.340 -0.000 0.000 0.259 328 Q C -1.118 174.968 176.000 0.144 0.000 0.964 328 Q CA -0.599 55.276 55.803 0.119 0.000 0.900 328 Q CB 0.741 29.530 28.738 0.084 0.000 1.228 328 Q HN 0.252 nan 8.270 nan 0.000 0.449 329 L N 2.405 123.741 121.223 0.188 0.000 2.292 329 L HA 0.393 4.733 4.340 -0.000 0.000 0.284 329 L C -0.244 176.689 176.870 0.106 0.000 1.065 329 L CA 0.102 55.063 54.840 0.202 0.000 0.806 329 L CB 1.840 44.094 42.059 0.325 0.000 1.175 329 L HN 0.513 nan 8.230 nan 0.000 0.431 330 S N 2.665 118.318 115.700 -0.077 0.000 2.472 330 S HA 0.747 5.217 4.470 -0.000 0.000 0.303 330 S C -0.885 173.564 174.600 -0.252 0.000 1.099 330 S CA -0.403 57.744 58.200 -0.089 0.000 1.077 330 S CB 0.744 63.917 63.200 -0.046 0.000 1.031 330 S HN 0.237 nan 8.310 nan 0.000 0.487 331 F N 1.815 121.826 119.950 0.102 0.000 2.547 331 F HA 0.535 5.062 4.527 -0.000 0.000 0.316 331 F C -0.581 175.384 175.800 0.274 0.000 1.121 331 F CA -0.760 57.418 58.000 0.296 0.000 0.911 331 F CB 1.246 40.461 39.000 0.358 0.000 1.179 331 F HN 0.474 nan 8.300 nan 0.000 0.443 332 Y N 2.420 123.079 120.300 0.599 0.000 2.549 332 Y HA 0.554 5.104 4.550 -0.000 0.000 0.339 332 Y C -0.174 175.921 175.900 0.325 0.000 1.053 332 Y CA -1.288 57.088 58.100 0.460 0.000 1.105 332 Y CB 1.753 40.414 38.460 0.335 0.000 1.258 332 Y HN 0.465 nan 8.280 nan 0.000 0.478 333 I N 2.102 122.742 120.570 0.118 0.000 2.496 333 I HA 0.252 4.422 4.170 -0.000 0.000 0.285 333 I C -1.560 174.634 176.117 0.128 0.000 1.080 333 I CA -0.067 61.072 61.300 -0.268 0.000 1.404 333 I CB -0.479 37.321 38.000 -0.334 0.000 1.403 333 I HN 0.272 nan 8.210 nan 0.000 0.539 334 F N 7.918 127.790 119.950 -0.130 0.000 2.482 334 F HA 0.614 5.141 4.527 -0.000 0.000 0.331 334 F C -0.175 175.647 175.800 0.037 0.000 1.115 334 F CA -0.636 57.345 58.000 -0.032 0.000 0.955 334 F CB 1.820 40.752 39.000 -0.114 0.000 1.136 334 F HN 0.434 nan 8.300 nan 0.000 0.452 335 M N 4.325 124.021 119.600 0.160 0.000 2.190 335 M HA 0.367 4.847 4.480 -0.000 0.000 0.312 335 M C -0.634 175.819 176.300 0.255 0.000 0.990 335 M CA -0.139 55.250 55.300 0.148 0.000 0.927 335 M CB 0.798 33.368 32.600 -0.049 0.000 1.571 335 M HN 0.609 nan 8.290 nan 0.000 0.427 336 D N 3.114 123.614 120.400 0.167 0.000 2.723 336 D HA -0.174 4.466 4.640 -0.000 0.000 0.236 336 D C -0.428 175.903 176.300 0.052 0.000 1.138 336 D CA 0.822 54.891 54.000 0.114 0.000 0.676 336 D CB -0.672 40.231 40.800 0.171 0.000 1.069 336 D HN 0.879 nan 8.370 nan 0.000 0.430 337 Q N -1.823 118.036 119.800 0.099 0.000 2.461 337 Q HA -0.214 4.126 4.340 -0.000 0.000 0.273 337 Q C -0.372 175.697 176.000 0.114 0.000 1.163 337 Q CA 1.017 56.881 55.803 0.101 0.000 0.929 337 Q CB -0.767 27.802 28.738 -0.283 0.000 1.334 337 Q HN 0.625 nan 8.270 nan 0.000 0.499 338 I N 0.267 120.823 120.570 -0.022 0.000 2.498 338 I HA 0.370 4.540 4.170 -0.000 0.000 0.290 338 I C -2.205 173.443 176.117 -0.782 0.000 1.032 338 I CA -2.457 58.633 61.300 -0.350 0.000 1.073 338 I CB 1.645 39.394 38.000 -0.419 0.000 1.251 338 I HN -0.238 nan 8.210 nan 0.000 0.426 339 P HA 0.099 nan 4.420 nan 0.000 0.267 339 P C -0.391 176.675 177.300 -0.390 0.000 1.205 339 P CA -0.033 62.402 63.100 -1.108 0.000 0.765 339 P CB 0.611 31.948 31.700 -0.605 0.000 0.828 340 V N 5.782 125.570 119.914 -0.211 0.000 2.333 340 V HA 0.343 4.463 4.120 -0.000 0.000 0.274 340 V C 0.647 176.776 176.094 0.058 0.000 1.028 340 V CA -0.217 62.079 62.300 -0.007 0.000 0.851 340 V CB 0.205 32.039 31.823 0.018 0.000 1.000 340 V HN 0.421 nan 8.190 nan 0.000 0.456 341 I N 2.067 122.656 120.570 0.031 0.000 3.436 341 I HA 0.727 4.897 4.170 -0.000 0.000 0.296 341 I C -0.366 175.808 176.117 0.094 0.000 1.143 341 I CA -1.099 60.244 61.300 0.072 0.000 1.009 341 I CB 2.097 40.080 38.000 -0.028 0.000 1.301 341 I HN 0.448 nan 8.210 nan 0.000 0.503 342 N N 1.079 119.848 118.700 0.116 0.000 2.430 342 N HA 0.347 5.087 4.740 -0.000 0.000 0.292 342 N C -0.580 174.981 175.510 0.085 0.000 1.051 342 N CA -0.361 52.765 53.050 0.127 0.000 0.917 342 N CB 1.400 39.988 38.487 0.168 0.000 1.164 342 N HN 0.829 nan 8.380 nan 0.000 0.484 343 S N 1.673 117.425 115.700 0.086 0.000 2.579 343 S HA 0.084 4.554 4.470 -0.000 0.000 0.275 343 S C 1.041 175.680 174.600 0.066 0.000 1.345 343 S CA -0.291 57.945 58.200 0.060 0.000 1.031 343 S CB 0.800 64.037 63.200 0.062 0.000 0.892 343 S HN 0.608 nan 8.310 nan 0.000 0.529 344 T N 2.075 116.658 114.554 0.047 0.000 2.668 344 T HA 0.132 4.482 4.350 -0.000 0.000 0.262 344 T C 1.088 175.821 174.700 0.054 0.000 1.045 344 T CA 1.318 63.449 62.100 0.052 0.000 1.152 344 T CB -0.640 68.257 68.868 0.047 0.000 0.864 344 T HN 0.957 nan 8.240 nan 0.000 0.419 345 A N 0.132 122.980 122.820 0.046 0.000 2.242 345 A HA 0.616 4.936 4.320 -0.000 0.000 0.304 345 A C 1.096 178.713 177.584 0.056 0.000 1.100 345 A CA 0.235 52.297 52.037 0.043 0.000 0.860 345 A CB -0.272 18.747 19.000 0.030 0.000 1.168 345 A HN 0.857 nan 8.150 nan 0.000 0.503 346 K N -0.842 119.591 120.400 0.054 0.000 3.035 346 K HA -0.109 4.211 4.320 -0.000 0.000 0.262 346 K C -1.697 174.975 176.600 0.120 0.000 1.024 346 K CA 1.369 57.700 56.287 0.074 0.000 0.748 346 K CB -3.007 29.532 32.500 0.065 0.000 1.247 346 K HN 0.851 nan 8.250 nan 0.000 0.482 347 P HA 0.206 nan 4.420 nan 0.000 0.256 347 P C -0.500 176.897 177.300 0.162 0.000 1.189 347 P CA -0.196 62.979 63.100 0.124 0.000 0.808 347 P CB -0.208 31.539 31.700 0.078 0.000 0.793 348 F N 5.039 125.033 119.950 0.073 0.000 2.368 348 F HA 0.478 5.005 4.527 -0.000 0.000 0.362 348 F C 1.098 176.942 175.800 0.074 0.000 1.137 348 F CA 1.176 59.214 58.000 0.063 0.000 1.161 348 F CB -0.005 39.031 39.000 0.059 0.000 1.265 348 F HN 0.728 nan 8.300 nan 0.000 0.530 349 G N 3.919 112.667 108.800 -0.086 0.000 2.754 349 G HA2 0.136 4.096 3.960 -0.000 0.000 0.241 349 G HA3 0.136 4.096 3.960 -0.000 0.000 0.241 349 G C 0.207 175.147 174.900 0.067 0.000 1.281 349 G CA 0.014 45.134 45.100 0.034 0.000 0.971 349 G HN 1.614 nan 8.290 nan 0.000 0.569 350 A N -2.359 120.530 122.820 0.116 0.000 2.642 350 A HA 0.844 5.164 4.320 -0.000 0.000 0.164 350 A C 1.023 178.664 177.584 0.094 0.000 1.594 350 A CA 2.164 54.250 52.037 0.081 0.000 1.137 350 A CB -0.179 18.847 19.000 0.043 0.000 1.353 350 A HN 2.863 nan 8.150 nan 0.000 0.450 351 T N -0.429 114.200 114.554 0.125 0.000 3.486 351 T HA 0.557 4.907 4.350 -0.000 0.000 0.375 351 T C 0.073 174.861 174.700 0.148 0.000 1.459 351 T CA 0.467 62.633 62.100 0.111 0.000 1.151 351 T CB 0.249 69.148 68.868 0.052 0.000 1.336 351 T HN 1.117 nan 8.240 nan 0.000 0.477 352 S N 0.310 116.112 115.700 0.170 0.000 2.593 352 S HA 0.658 5.128 4.470 -0.000 0.000 0.236 352 S C 0.705 175.396 174.600 0.152 0.000 0.991 352 S CA 0.371 58.692 58.200 0.200 0.000 0.963 352 S CB 0.186 63.544 63.200 0.263 0.000 0.865 352 S HN 1.637 nan 8.310 nan 0.000 0.488 353 A N 1.334 124.157 122.820 0.005 0.000 2.340 353 A HA 0.772 5.092 4.320 -0.000 0.000 0.331 353 A C -0.302 177.285 177.584 0.005 0.000 1.140 353 A CA -0.855 51.093 52.037 -0.147 0.000 0.801 353 A CB 0.700 19.185 19.000 -0.858 0.000 1.234 353 A HN 0.491 nan 8.150 nan 0.000 0.469 354 I N 1.769 122.411 120.570 0.120 0.000 2.416 354 I HA 0.225 4.395 4.170 -0.000 0.000 0.288 354 I C -0.054 176.170 176.117 0.179 0.000 1.051 354 I CA 0.404 61.768 61.300 0.107 0.000 1.375 354 I CB 1.319 39.284 38.000 -0.059 0.000 1.407 354 I HN 0.559 nan 8.210 nan 0.000 0.516 355 T N 6.155 120.804 114.554 0.160 0.000 2.809 355 T HA 0.464 4.814 4.350 -0.000 0.000 0.284 355 T C -0.391 174.385 174.700 0.127 0.000 0.992 355 T CA -0.428 61.755 62.100 0.139 0.000 0.957 355 T CB 1.608 70.514 68.868 0.063 0.000 0.942 355 T HN 0.165 nan 8.240 nan 0.000 0.439 356 V N 3.747 123.728 119.914 0.111 0.000 2.448 356 V HA 0.601 4.721 4.120 -0.000 0.000 0.295 356 V C -0.404 175.644 176.094 -0.077 0.000 1.025 356 V CA -0.802 61.454 62.300 -0.073 0.000 0.859 356 V CB 1.774 33.526 31.823 -0.117 0.000 0.988 356 V HN 0.781 nan 8.190 nan 0.000 0.431 357 Q N 3.366 123.035 119.800 -0.219 0.000 2.330 357 Q HA 0.512 4.852 4.340 -0.000 0.000 0.269 357 Q C -1.771 174.076 176.000 -0.256 0.000 1.022 357 Q CA -0.241 55.495 55.803 -0.111 0.000 0.796 357 Q CB 1.560 30.267 28.738 -0.053 0.000 1.271 357 Q HN 0.652 nan 8.270 nan 0.000 0.450 358 W N 2.440 123.740 121.300 -0.001 0.000 2.516 358 W HA 0.821 5.481 4.660 -0.000 0.000 0.343 358 W C -0.059 176.482 176.519 0.038 0.000 1.094 358 W CA -0.607 56.737 57.345 -0.002 0.000 1.250 358 W CB 1.782 31.256 29.460 0.024 0.000 1.308 358 W HN 0.759 nan 8.180 nan 0.000 0.588 359 A N 1.250 124.288 122.820 0.363 0.000 2.312 359 A HA 0.356 4.676 4.320 -0.000 0.000 0.310 359 A C 0.638 178.394 177.584 0.287 0.000 1.139 359 A CA -0.563 51.609 52.037 0.225 0.000 0.886 359 A CB 0.920 19.997 19.000 0.128 0.000 1.350 359 A HN 0.713 nan 8.150 nan 0.000 0.479 360 N N -0.583 118.204 118.700 0.145 0.000 2.223 360 N HA -0.012 4.728 4.740 -0.000 0.000 0.185 360 N C 0.955 176.557 175.510 0.154 0.000 1.016 360 N CA 2.258 55.347 53.050 0.064 0.000 0.863 360 N CB 0.112 38.575 38.487 -0.041 0.000 0.983 360 N HN 0.818 nan 8.380 nan 0.000 0.429 361 D N -2.043 118.463 120.400 0.177 0.000 2.525 361 D HA 0.194 4.834 4.640 -0.000 0.000 0.231 361 D C -0.248 176.182 176.300 0.218 0.000 1.216 361 D CA -0.245 53.862 54.000 0.179 0.000 0.813 361 D CB 0.583 41.447 40.800 0.106 0.000 1.108 361 D HN 0.004 nan 8.370 nan 0.000 0.524 362 D N -1.127 119.431 120.400 0.263 0.000 2.643 362 D HA 0.360 5.000 4.640 -0.000 0.000 0.283 362 D C -1.148 175.287 176.300 0.224 0.000 1.242 362 D CA -0.403 53.740 54.000 0.239 0.000 0.863 362 D CB 2.513 43.380 40.800 0.111 0.000 1.382 362 D HN 0.239 nan 8.370 nan 0.000 0.444 363 I N 1.979 122.478 120.570 -0.119 0.000 2.474 363 I HA 0.104 4.274 4.170 -0.000 0.000 0.287 363 I C 1.140 177.075 176.117 -0.303 0.000 1.048 363 I CA -0.180 60.742 61.300 -0.631 0.000 1.383 363 I CB 0.961 38.286 38.000 -1.126 0.000 1.412 363 I HN 0.383 nan 8.210 nan 0.000 0.531 364 L N 6.609 127.671 121.223 -0.267 0.000 2.071 364 L HA 0.093 4.433 4.340 -0.000 0.000 0.201 364 L C 0.485 177.247 176.870 -0.180 0.000 1.076 364 L CA 0.889 55.638 54.840 -0.152 0.000 0.755 364 L CB 0.105 42.120 42.059 -0.072 0.000 0.915 364 L HN 0.798 nan 8.230 nan 0.000 0.445 365 S N -2.289 113.299 115.700 -0.187 0.000 2.536 365 S HA 0.327 4.797 4.470 -0.000 0.000 0.271 365 S C -1.262 173.307 174.600 -0.052 0.000 1.134 365 S CA -0.569 57.565 58.200 -0.109 0.000 0.897 365 S CB 1.302 64.457 63.200 -0.076 0.000 1.094 365 S HN 0.234 nan 8.310 nan 0.000 0.473 366 Y N 0.824 121.050 120.300 -0.124 0.000 2.327 366 Y HA 0.618 5.168 4.550 -0.000 0.000 0.325 366 Y C -0.671 175.177 175.900 -0.087 0.000 0.999 366 Y CA -0.711 57.322 58.100 -0.111 0.000 1.195 366 Y CB 0.624 39.050 38.460 -0.057 0.000 1.132 366 Y HN 1.086 nan 8.280 nan 0.000 0.455 367 K N 6.149 126.625 120.400 0.126 0.000 2.292 367 K HA 0.862 5.182 4.320 -0.000 0.000 0.257 367 K C -1.270 175.278 176.600 -0.086 0.000 0.940 367 K CA -0.710 55.526 56.287 -0.084 0.000 0.811 367 K CB 1.830 34.306 32.500 -0.041 0.000 1.120 367 K HN 0.931 nan 8.250 nan 0.000 0.428 368 R N 0.181 120.530 120.500 -0.252 0.000 2.747 368 R HA 0.654 4.994 4.340 -0.000 0.000 0.272 368 R C -3.042 173.128 176.300 -0.216 0.000 1.032 368 R CA -1.858 54.128 56.100 -0.190 0.000 0.896 368 R CB 0.840 31.006 30.300 -0.224 0.000 1.253 368 R HN 0.368 nan 8.270 nan 0.000 0.461 369 P HA 0.083 nan 4.420 nan 0.000 0.275 369 P C -0.498 176.672 177.300 -0.217 0.000 1.228 369 P CA -0.461 62.463 63.100 -0.293 0.000 0.786 369 P CB 0.523 31.868 31.700 -0.593 0.000 0.927 370 N N 1.761 120.407 118.700 -0.090 0.000 2.276 370 N HA -0.001 4.738 4.740 -0.000 0.000 0.212 370 N C -0.518 175.166 175.510 0.290 0.000 1.127 370 N CA -0.149 53.002 53.050 0.168 0.000 0.834 370 N CB -0.487 38.081 38.487 0.135 0.000 1.014 370 N HN 0.451 nan 8.380 nan 0.000 0.491 371 Y N -1.984 118.438 120.300 0.204 0.000 2.669 371 Y HA 0.784 5.334 4.550 -0.000 0.000 0.335 371 Y C -0.350 175.642 175.900 0.154 0.000 1.116 371 Y CA -1.451 56.743 58.100 0.158 0.000 1.081 371 Y CB 0.642 39.192 38.460 0.150 0.000 1.297 371 Y HN 0.034 nan 8.280 nan 0.000 0.484 372 S N 0.779 116.681 115.700 0.336 0.000 2.697 372 S HA 0.910 5.380 4.470 -0.000 0.000 0.289 372 S C -1.457 173.272 174.600 0.215 0.000 1.149 372 S CA -0.664 57.672 58.200 0.227 0.000 0.850 372 S CB 1.997 65.286 63.200 0.148 0.000 1.151 372 S HN 0.902 nan 8.310 nan 0.000 0.491 373 L N -0.662 120.636 121.223 0.125 0.000 2.572 373 L HA 0.783 5.123 4.340 -0.000 0.000 0.236 373 L C 0.131 177.018 176.870 0.028 0.000 1.190 373 L CA -0.553 54.312 54.840 0.043 0.000 1.206 373 L CB 0.598 42.651 42.059 -0.008 0.000 1.619 373 L HN 1.348 nan 8.230 nan 0.000 0.446 374 G N 0.519 109.314 108.800 -0.008 0.000 3.129 374 G HA2 0.046 4.006 3.960 -0.000 0.000 0.385 374 G HA3 0.046 4.006 3.960 -0.000 0.000 0.385 374 G C -0.427 174.473 174.900 0.001 0.000 1.046 374 G CA 0.156 45.255 45.100 -0.002 0.000 0.933 374 G HN 0.689 nan 8.290 nan 0.000 0.424 375 T N 1.265 115.810 114.554 -0.015 0.000 3.313 375 T HA 0.224 4.574 4.350 -0.000 0.000 0.100 375 T C 1.107 175.798 174.700 -0.014 0.000 0.720 375 T CA 0.359 62.455 62.100 -0.008 0.000 0.639 375 T CB -0.432 68.433 68.868 -0.005 0.000 1.286 375 T HN 1.066 nan 8.240 nan 0.000 0.246 382 E N -0.089 120.109 120.200 -0.004 0.000 2.378 382 E HA 0.619 4.968 4.350 -0.000 0.000 0.283 382 E C -1.325 175.272 176.600 -0.006 0.000 0.979 382 E CA -0.203 56.196 56.400 -0.001 0.000 0.795 382 E CB 1.800 31.500 29.700 0.000 0.000 1.221 382 E HN 1.078 nan 8.360 nan 0.000 0.428 383 T N 0.005 114.553 114.554 -0.009 0.000 2.754 383 T HA 0.529 4.879 4.350 -0.000 0.000 0.296 383 T C -1.041 173.648 174.700 -0.018 0.000 1.205 383 T CA -1.095 60.996 62.100 -0.015 0.000 1.009 383 T CB 1.665 70.520 68.868 -0.021 0.000 1.368 383 T HN 0.216 nan 8.240 nan 0.000 0.509 384 E N 0.166 120.355 120.200 -0.018 0.000 2.187 384 E HA 0.607 4.957 4.350 -0.000 0.000 0.268 384 E C -0.660 175.931 176.600 -0.016 0.000 0.896 384 E CA -0.617 55.775 56.400 -0.013 0.000 0.766 384 E CB 1.691 31.389 29.700 -0.004 0.000 1.142 384 E HN 0.873 nan 8.360 nan 0.000 0.408 385 L N 3.160 124.375 121.223 -0.014 0.000 2.282 385 L HA 0.508 4.848 4.340 -0.000 0.000 0.288 385 L C 0.848 177.809 176.870 0.152 0.000 1.033 385 L CA -0.863 53.984 54.840 0.013 0.000 0.807 385 L CB 0.052 42.017 42.059 -0.156 0.000 1.209 385 L HN 0.667 nan 8.230 nan 0.000 0.423 386 M N 2.196 121.896 119.600 0.168 0.000 2.156 386 M HA -0.011 4.469 4.480 -0.000 0.000 0.324 386 M C 1.622 177.958 176.300 0.060 0.000 0.965 386 M CA 1.383 56.733 55.300 0.083 0.000 0.952 386 M CB 0.224 32.836 32.600 0.019 0.000 1.540 386 M HN 0.902 nan 8.290 nan 0.000 0.446 387 G N 0.357 109.095 108.800 -0.105 0.000 2.453 387 G HA2 0.310 4.270 3.960 -0.000 0.000 0.215 387 G HA3 0.310 4.270 3.960 -0.000 0.000 0.215 387 G C 0.997 175.606 174.900 -0.484 0.000 1.147 387 G CA 0.671 45.650 45.100 -0.202 0.000 0.802 387 G HN 1.050 nan 8.290 nan 0.000 0.535 388 G N -0.523 107.885 108.800 -0.653 0.000 3.134 388 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.195 388 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.195 388 G C 1.670 175.876 174.900 -1.155 0.000 1.054 388 G CA 0.846 45.240 45.100 -1.177 0.000 0.828 388 G HN 0.996 nan 8.290 nan 0.000 0.462 389 S N 0.819 116.054 115.700 -0.774 0.000 2.414 389 S HA 0.111 4.581 4.470 -0.000 0.000 0.227 389 S C 1.692 176.132 174.600 -0.266 0.000 1.022 389 S CA 1.688 59.672 58.200 -0.359 0.000 0.958 389 S CB -0.106 63.027 63.200 -0.112 0.000 0.797 389 S HN 0.547 nan 8.310 nan 0.000 0.493 390 E N 0.823 120.861 120.200 -0.271 0.000 2.216 390 E HA 0.014 4.363 4.350 -0.000 0.000 0.192 390 E C 1.937 178.411 176.600 -0.210 0.000 0.988 390 E CA 0.854 57.144 56.400 -0.183 0.000 0.834 390 E CB -0.151 29.467 29.700 -0.137 0.000 0.772 390 E HN 0.388 nan 8.360 nan 0.000 0.479 391 V N 1.534 121.250 119.914 -0.331 0.000 2.407 391 V HA -0.197 3.923 4.120 -0.000 0.000 0.245 391 V C 2.323 178.247 176.094 -0.282 0.000 1.041 391 V CA 1.488 63.585 62.300 -0.338 0.000 1.040 391 V CB -0.294 31.201 31.823 -0.547 0.000 0.671 391 V HN 0.155 nan 8.190 nan 0.000 0.455 392 K N 0.059 120.276 120.400 -0.305 0.000 2.002 392 K HA -0.214 4.105 4.320 -0.000 0.000 0.209 392 K C 2.300 178.834 176.600 -0.111 0.000 1.048 392 K CA 2.109 58.288 56.287 -0.180 0.000 0.930 392 K CB -0.237 32.187 32.500 -0.126 0.000 0.714 392 K HN 0.376 nan 8.250 nan 0.000 0.438 393 M N 1.148 120.685 119.600 -0.106 0.000 2.149 393 M HA -0.196 4.283 4.480 -0.000 0.000 0.261 393 M C 2.051 178.314 176.300 -0.061 0.000 1.064 393 M CA 1.364 56.624 55.300 -0.066 0.000 1.102 393 M CB -0.074 32.489 32.600 -0.062 0.000 1.369 393 M HN 0.352 nan 8.290 nan 0.000 0.408 394 L N 0.493 121.668 121.223 -0.080 0.000 1.961 394 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 394 L C 2.135 178.974 176.870 -0.052 0.000 1.072 394 L CA 1.504 56.307 54.840 -0.062 0.000 0.749 394 L CB -0.404 41.611 42.059 -0.073 0.000 0.889 394 L HN 0.372 nan 8.230 nan 0.000 0.432 395 L N -0.034 121.144 121.223 -0.074 0.000 2.447 395 L HA -0.172 4.168 4.340 -0.000 0.000 0.225 395 L C 2.846 179.698 176.870 -0.029 0.000 1.148 395 L CA 0.842 55.647 54.840 -0.058 0.000 0.808 395 L CB -0.864 41.131 42.059 -0.106 0.000 0.928 395 L HN 0.468 nan 8.230 nan 0.000 0.448 396 S N 0.503 116.184 115.700 -0.031 0.000 2.428 396 S HA -0.004 4.466 4.470 -0.000 0.000 0.230 396 S C 1.577 176.173 174.600 -0.005 0.000 1.014 396 S CA 1.636 59.828 58.200 -0.014 0.000 0.957 396 S CB -0.188 63.002 63.200 -0.017 0.000 0.784 396 S HN 0.322 nan 8.310 nan 0.000 0.499 397 K N 1.051 121.446 120.400 -0.008 0.000 3.301 397 K HA 0.505 4.825 4.320 -0.000 0.000 0.170 397 K C 0.293 176.893 176.600 -0.000 0.000 1.061 397 K CA 0.018 56.303 56.287 -0.003 0.000 0.807 397 K CB -0.309 32.187 32.500 -0.007 0.000 0.889 397 K HN 0.522 nan 8.250 nan 0.000 0.564 398 Q N -1.305 118.500 119.800 0.010 0.000 2.378 398 Q HA 0.206 4.546 4.340 -0.000 0.000 0.229 398 Q C 1.114 177.124 176.000 0.017 0.000 0.882 398 Q CA 0.957 56.772 55.803 0.020 0.000 0.936 398 Q CB 0.290 29.054 28.738 0.043 0.000 1.092 398 Q HN 0.429 nan 8.270 nan 0.000 0.535 399 T N -0.321 114.240 114.554 0.012 0.000 12.380 399 T HA -0.390 3.960 4.350 -0.000 0.000 0.415 399 T C 1.544 176.219 174.700 -0.042 0.000 1.471 399 T CA 2.251 64.345 62.100 -0.010 0.000 2.420 399 T CB -1.891 66.966 68.868 -0.019 0.000 2.818 399 T HN 0.594 nan 8.240 nan 0.000 0.798 400 A N 0.969 123.754 122.820 -0.058 0.000 1.859 400 A HA 0.118 4.438 4.320 -0.000 0.000 0.218 400 A C 0.818 178.166 177.584 -0.393 0.000 1.209 400 A CA 2.037 53.933 52.037 -0.234 0.000 0.639 400 A CB -0.603 18.284 19.000 -0.189 0.000 0.835 400 A HN 0.739 nan 8.150 nan 0.000 0.450 401 Y N -1.456 118.840 120.300 -0.007 0.000 2.528 401 Y HA 0.518 5.068 4.550 -0.000 0.000 0.335 401 Y C -0.276 175.623 175.900 -0.001 0.000 1.093 401 Y CA -1.664 56.435 58.100 -0.002 0.000 1.134 401 Y CB 0.770 39.227 38.460 -0.006 0.000 1.253 401 Y HN 0.203 nan 8.280 nan 0.000 0.478 402 D N 0.609 121.108 120.400 0.164 0.000 2.347 402 D HA 0.070 4.710 4.640 -0.000 0.000 0.235 402 D C 1.095 177.457 176.300 0.104 0.000 1.149 402 D CA -0.110 53.950 54.000 0.101 0.000 0.850 402 D CB 1.184 42.029 40.800 0.076 0.000 1.061 402 D HN 0.722 nan 8.370 nan 0.000 0.487 403 T N 0.764 115.364 114.554 0.077 0.000 2.869 403 T HA -0.232 4.118 4.350 -0.000 0.000 0.270 403 T C 1.050 175.805 174.700 0.093 0.000 1.082 403 T CA 1.186 63.322 62.100 0.061 0.000 1.123 403 T CB -0.157 68.736 68.868 0.041 0.000 0.856 403 T HN 0.260 nan 8.240 nan 0.000 0.499 404 D N 1.457 121.911 120.400 0.090 0.000 2.378 404 D HA 0.156 4.796 4.640 -0.000 0.000 0.222 404 D C 2.165 178.529 176.300 0.108 0.000 0.980 404 D CA 1.300 55.358 54.000 0.097 0.000 0.907 404 D CB -0.186 40.658 40.800 0.074 0.000 0.899 404 D HN 0.703 nan 8.370 nan 0.000 0.527 405 K N 0.208 120.674 120.400 0.109 0.000 2.353 405 K HA 0.154 4.474 4.320 -0.000 0.000 0.195 405 K C 0.717 177.389 176.600 0.121 0.000 1.031 405 K CA -0.054 56.301 56.287 0.114 0.000 1.079 405 K CB -0.101 32.468 32.500 0.116 0.000 0.857 405 K HN 0.050 nan 8.250 nan 0.000 0.535 406 I N 2.609 123.251 120.570 0.120 0.000 2.587 406 I HA 0.051 4.221 4.170 -0.000 0.000 0.284 406 I C 0.749 177.024 176.117 0.264 0.000 1.134 406 I CA 0.398 61.760 61.300 0.104 0.000 1.410 406 I CB 0.942 38.919 38.000 -0.038 0.000 1.392 406 I HN 0.372 nan 8.210 nan 0.000 0.545 407 D N 5.164 125.705 120.400 0.236 0.000 2.323 407 D HA 0.031 4.671 4.640 -0.000 0.000 0.218 407 D C 0.144 176.698 176.300 0.424 0.000 0.973 407 D CA 1.122 55.298 54.000 0.293 0.000 0.890 407 D CB 0.722 41.650 40.800 0.212 0.000 1.011 407 D HN 0.649 nan 8.370 nan 0.000 0.499 408 Q N -0.266 119.776 119.800 0.403 0.000 2.377 408 Q HA 0.515 4.854 4.340 -0.000 0.000 0.279 408 Q C -1.168 175.031 176.000 0.332 0.000 1.049 408 Q CA -0.597 55.501 55.803 0.493 0.000 0.825 408 Q CB 2.985 31.983 28.738 0.435 0.000 1.401 408 Q HN 0.065 nan 8.270 nan 0.000 0.404 409 I N 2.871 123.645 120.570 0.340 0.000 2.466 409 I HA 0.610 4.780 4.170 -0.000 0.000 0.289 409 I C -1.045 175.300 176.117 0.379 0.000 1.026 409 I CA -0.823 60.522 61.300 0.076 0.000 1.078 409 I CB 1.048 38.864 38.000 -0.306 0.000 1.249 409 I HN 0.582 nan 8.210 nan 0.000 0.429 410 F N 4.519 124.658 119.950 0.316 0.000 2.686 410 F HA 0.605 5.132 4.527 -0.000 0.000 0.311 410 F C -1.634 174.368 175.800 0.337 0.000 1.128 410 F CA -1.193 57.053 58.000 0.409 0.000 0.946 410 F CB 0.923 40.073 39.000 0.250 0.000 1.336 410 F HN 0.114 nan 8.300 nan 0.000 0.457 411 L N 2.262 123.670 121.223 0.309 0.000 2.426 411 L HA 0.644 4.984 4.340 -0.000 0.000 0.271 411 L C 0.049 176.828 176.870 -0.152 0.000 1.169 411 L CA -0.182 54.486 54.840 -0.286 0.000 0.836 411 L CB 1.106 42.929 42.059 -0.393 0.000 1.112 411 L HN 0.998 nan 8.230 nan 0.000 0.465 412 A N 3.057 125.650 122.820 -0.378 0.000 2.589 412 A HA 0.552 4.872 4.320 -0.000 0.000 0.296 412 A C -1.694 175.700 177.584 -0.317 0.000 1.062 412 A CA -0.568 51.299 52.037 -0.284 0.000 0.686 412 A CB 0.860 19.743 19.000 -0.194 0.000 1.282 412 A HN 0.445 nan 8.150 nan 0.000 0.404 413 Y N 0.964 121.145 120.300 -0.198 0.000 2.299 413 Y HA 0.510 5.060 4.550 -0.000 0.000 0.326 413 Y C 0.880 176.704 175.900 -0.127 0.000 1.164 413 Y CA 0.490 58.493 58.100 -0.161 0.000 1.234 413 Y CB 1.223 39.597 38.460 -0.144 0.000 1.219 413 Y HN 0.728 nan 8.280 nan 0.000 0.497 414 Q N 2.771 122.625 119.800 0.090 0.000 2.342 414 Q HA 0.535 4.875 4.340 -0.000 0.000 0.267 414 Q C -1.154 174.868 176.000 0.038 0.000 1.038 414 Q CA -0.679 55.144 55.803 0.034 0.000 0.832 414 Q CB 1.440 30.179 28.738 0.001 0.000 1.323 414 Q HN 0.698 nan 8.270 nan 0.000 0.448 429 E N 4.999 125.266 120.200 0.113 0.000 2.176 429 E HA 0.544 4.893 4.350 -0.000 0.000 0.267 429 E C -2.604 174.047 176.600 0.085 0.000 0.893 429 E CA -2.005 54.457 56.400 0.103 0.000 0.761 429 E CB 2.416 32.130 29.700 0.022 0.000 1.133 429 E HN 0.138 nan 8.360 nan 0.000 0.409 430 P HA -0.026 nan 4.420 nan 0.000 0.261 430 P C -1.191 175.948 177.300 -0.269 0.000 1.183 430 P CA 0.166 63.127 63.100 -0.232 0.000 0.761 430 P CB 0.668 32.226 31.700 -0.237 0.000 0.785 431 V N 3.415 123.096 119.914 -0.389 0.000 3.204 431 V HA 0.361 4.480 4.120 -0.000 0.000 0.298 431 V C -1.201 174.596 176.094 -0.496 0.000 1.328 431 V CA -0.757 61.329 62.300 -0.356 0.000 1.035 431 V CB 2.005 33.717 31.823 -0.184 0.000 1.095 431 V HN 0.491 nan 8.190 nan 0.000 0.442 432 W N 1.574 122.754 121.300 -0.200 0.000 2.351 432 W HA 0.747 5.407 4.660 -0.000 0.000 0.311 432 W C 0.221 176.522 176.519 -0.363 0.000 1.168 432 W CA -0.113 57.073 57.345 -0.264 0.000 1.200 432 W CB 1.581 30.912 29.460 -0.216 0.000 1.221 432 W HN 0.754 nan 8.180 nan 0.000 0.519 433 A N 5.382 127.999 122.820 -0.339 0.000 2.374 433 A HA 0.937 5.257 4.320 -0.000 0.000 0.317 433 A C -0.664 176.572 177.584 -0.580 0.000 1.094 433 A CA -1.024 50.686 52.037 -0.544 0.000 0.765 433 A CB 1.122 19.636 19.000 -0.810 0.000 1.268 433 A HN 0.721 nan 8.150 nan 0.000 0.438 434 M N 0.738 120.124 119.600 -0.357 0.000 2.602 434 M HA 0.640 5.120 4.480 -0.000 0.000 0.312 434 M C -0.660 175.587 176.300 -0.089 0.000 1.181 434 M CA -0.625 54.539 55.300 -0.226 0.000 0.910 434 M CB 2.032 34.466 32.600 -0.277 0.000 1.723 434 M HN 0.526 nan 8.290 nan 0.000 0.459 435 K N 2.724 123.167 120.400 0.072 0.000 2.334 435 K HA 0.554 4.874 4.320 -0.000 0.000 0.265 435 K C -1.854 174.785 176.600 0.064 0.000 1.039 435 K CA -0.529 55.838 56.287 0.134 0.000 0.920 435 K CB 1.011 33.689 32.500 0.295 0.000 1.160 435 K HN 0.759 nan 8.250 nan 0.000 0.451 436 V N 4.651 124.560 119.914 -0.009 0.000 2.350 436 V HA 0.197 4.317 4.120 -0.000 0.000 0.285 436 V C -0.212 175.929 176.094 0.078 0.000 1.014 436 V CA -1.143 61.161 62.300 0.007 0.000 0.831 436 V CB 1.033 32.784 31.823 -0.119 0.000 1.000 436 V HN 0.956 nan 8.190 nan 0.000 0.433 437 N N 4.360 123.123 118.700 0.105 0.000 2.688 437 N HA -0.242 4.498 4.740 -0.000 0.000 0.258 437 N C 1.316 176.891 175.510 0.107 0.000 1.016 437 N CA 1.410 54.526 53.050 0.110 0.000 0.747 437 N CB -0.900 37.657 38.487 0.117 0.000 0.895 437 N HN 1.504 nan 8.380 nan 0.000 0.543 438 G N -2.164 106.705 108.800 0.115 0.000 2.458 438 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.237 438 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.237 438 G C 0.362 175.326 174.900 0.107 0.000 1.113 438 G CA 1.600 46.770 45.100 0.117 0.000 0.655 438 G HN 1.055 nan 8.290 nan 0.000 0.513 439 K N 0.739 121.194 120.400 0.093 0.000 2.326 439 K HA 0.703 5.023 4.320 -0.000 0.000 0.275 439 K C 0.188 176.808 176.600 0.033 0.000 1.018 439 K CA 0.462 56.793 56.287 0.073 0.000 0.962 439 K CB 0.358 32.916 32.500 0.096 0.000 0.953 439 K HN 0.752 nan 8.250 nan 0.000 0.475 440 I N 2.868 123.451 120.570 0.022 0.000 2.359 440 I HA 0.243 4.413 4.170 -0.000 0.000 0.284 440 I C -0.798 175.280 176.117 -0.065 0.000 1.018 440 I CA -1.103 60.188 61.300 -0.016 0.000 1.173 440 I CB 1.688 39.675 38.000 -0.021 0.000 1.326 440 I HN 0.315 nan 8.210 nan 0.000 0.462 441 V N 8.348 128.171 119.914 -0.150 0.000 2.459 441 V HA 0.367 4.487 4.120 -0.000 0.000 0.295 441 V C -2.325 173.661 176.094 -0.181 0.000 1.029 441 V CA -2.039 60.158 62.300 -0.171 0.000 0.874 441 V CB 1.806 33.436 31.823 -0.322 0.000 0.985 441 V HN 0.524 nan 8.190 nan 0.000 0.438 442 P HA 0.283 nan 4.420 nan 0.000 0.276 442 P C -0.177 177.064 177.300 -0.100 0.000 1.253 442 P CA -0.020 63.008 63.100 -0.119 0.000 0.766 442 P CB 0.234 31.893 31.700 -0.068 0.000 0.845 443 I N 3.605 124.112 120.570 -0.104 0.000 2.352 443 I HA 0.070 4.240 4.170 -0.000 0.000 0.303 443 I C 0.476 176.578 176.117 -0.026 0.000 1.194 443 I CA 0.656 61.913 61.300 -0.071 0.000 1.518 443 I CB -0.648 37.309 38.000 -0.072 0.000 1.489 443 I HN 0.244 nan 8.210 nan 0.000 0.702 444 T N 2.734 117.274 114.554 -0.025 0.000 2.916 444 T HA 0.294 4.643 4.350 -0.000 0.000 0.292 444 T C 1.212 175.908 174.700 -0.007 0.000 1.064 444 T CA -0.593 61.499 62.100 -0.013 0.000 1.011 444 T CB 1.873 70.732 68.868 -0.015 0.000 1.152 444 T HN 0.522 nan 8.240 nan 0.000 0.510 445 K N -0.004 120.392 120.400 -0.006 0.000 2.589 445 K HA 0.018 4.338 4.320 -0.000 0.000 0.195 445 K C 1.389 177.989 176.600 0.001 0.000 1.042 445 K CA 1.911 58.195 56.287 -0.005 0.000 0.940 445 K CB -1.880 30.616 32.500 -0.007 0.000 0.776 445 K HN 0.851 nan 8.250 nan 0.000 0.487 446 D N 0.767 121.171 120.400 0.006 0.000 2.352 446 D HA 0.289 4.929 4.640 -0.000 0.000 0.232 446 D C 1.026 177.340 176.300 0.023 0.000 1.055 446 D CA 0.476 54.484 54.000 0.014 0.000 0.891 446 D CB -1.063 39.749 40.800 0.019 0.000 0.897 446 D HN 0.825 nan 8.370 nan 0.000 0.529 447 L N 0.000 121.236 121.223 0.021 0.000 2.949 447 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 447 L CA 0.000 54.859 54.840 0.031 0.000 0.813 447 L CB 0.000 42.068 42.059 0.014 0.000 0.961 447 L HN 0.000 nan 8.230 nan 0.000 0.502