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 2tpl_1_B DATA FIRST_RESID 2 DATA SEQUENCE NYPAEPFRIK SVETVSMIPR DERLKKMQEA GYNTFLLNSK DIYIDLLTDS DATA SEQUENCE GTNAMSDKQW AGMMMGDEAY AGSENFYHLE RTVQELFGFK HIVPTHQGRG DATA SEQUENCE AENLLSQLAI KPGQYVAGNM YFTTTRYHQE KNGAVFVDIV RDEAHDAGLN DATA SEQUENCE IAFKGDIDLK KLQKLIDEKG AENIAYICLA VTVNLAGGQP VSMANMRAVR DATA SEQUENCE ELTAAHGIKV FYDATRCVEN AYFIKEQEQG FENKSIAEIV HEMFSYADGC DATA SEQUENCE TMSGKXDCLV NIGGFLCMND DEMFSSAKEL VVVYEGMPSY GGLAGRDMEA DATA SEQUENCE MAIGLREAMQ YEYIEHRVKQ VRYLGDKLKA AGVPIVEPVG GHAVFLDARR DATA SEQUENCE FCEHLTQDEF PAQSLAASIY VETGVRSMER GIISAGRNNV TGEHHRPKLE DATA SEQUENCE TVRLTIPRRV YTYAHMDVVA DGIIKLYQHK EDIRGLKFIY EPKQLRFFTA DATA SEQUENCE RFDYI 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.197 175.510 -0.522 0.000 1.280 2 N CA 0.000 52.834 53.050 -0.360 0.000 0.885 2 N CB 0.000 38.203 38.487 -0.473 0.000 1.341 3 Y N 2.097 122.390 120.300 -0.012 0.000 2.326 3 Y HA 0.582 5.115 4.550 -0.028 0.000 0.329 3 Y C -2.123 173.778 175.900 0.002 0.000 0.973 3 Y CA -1.861 56.227 58.100 -0.021 0.000 1.162 3 Y CB 1.380 39.709 38.460 -0.218 0.000 1.147 3 Y HN -0.040 nan 8.280 nan 0.000 0.456 4 P HA 0.358 nan 4.420 nan 0.000 0.274 4 P C -0.333 177.122 177.300 0.260 0.000 1.231 4 P CA -0.363 62.846 63.100 0.181 0.000 0.790 4 P CB 1.152 32.928 31.700 0.127 0.000 0.951 5 A N 2.041 124.912 122.820 0.086 0.000 2.346 5 A HA 0.188 4.492 4.320 -0.028 0.000 0.252 5 A C 0.086 177.487 177.584 -0.304 0.000 1.089 5 A CA -0.373 51.661 52.037 -0.004 0.000 0.797 5 A CB -0.377 18.593 19.000 -0.050 0.000 1.047 5 A HN 0.565 nan 8.150 nan 0.000 0.494 6 E N 1.217 121.065 120.200 -0.588 0.000 2.415 6 E HA 0.200 4.533 4.350 -0.028 0.000 0.263 6 E C -1.945 174.103 176.600 -0.920 0.000 0.995 6 E CA -0.822 54.837 56.400 -1.234 0.000 0.915 6 E CB 0.277 29.188 29.700 -1.315 0.000 0.951 6 E HN 0.361 nan 8.360 nan 0.000 0.449 7 P HA 0.114 nan 4.420 nan 0.000 0.236 7 P C -1.243 175.948 177.300 -0.181 0.000 1.709 7 P CA -0.027 62.861 63.100 -0.353 0.000 0.942 7 P CB -0.493 31.142 31.700 -0.108 0.000 1.615 8 F N -2.773 117.143 119.950 -0.058 0.000 2.741 8 F HA 0.565 5.077 4.527 -0.024 0.000 0.311 8 F C -0.633 175.145 175.800 -0.037 0.000 1.149 8 F CA -1.653 56.329 58.000 -0.031 0.000 0.930 8 F CB 0.889 39.879 39.000 -0.018 0.000 1.312 8 F HN -0.380 nan 8.300 nan 0.000 0.450 9 R N 1.006 121.663 120.500 0.262 0.000 2.643 9 R HA 0.715 5.038 4.340 -0.028 0.000 0.272 9 R C -0.879 175.545 176.300 0.206 0.000 0.995 9 R CA -1.089 55.113 56.100 0.171 0.000 1.032 9 R CB 2.054 32.408 30.300 0.090 0.000 1.126 9 R HN 0.658 nan 8.270 nan 0.000 0.505 10 I N 2.352 123.009 120.570 0.144 0.000 2.471 10 I HA -0.027 4.126 4.170 -0.028 0.000 0.286 10 I C 1.196 177.338 176.117 0.042 0.000 1.079 10 I CA 0.242 61.596 61.300 0.090 0.000 1.398 10 I CB 1.003 39.049 38.000 0.077 0.000 1.403 10 I HN 0.525 nan 8.210 nan 0.000 0.530 11 K N 4.487 124.893 120.400 0.010 0.000 2.214 11 K HA 0.116 4.420 4.320 -0.028 0.000 0.201 11 K C 0.163 176.742 176.600 -0.034 0.000 1.049 11 K CA 0.691 56.973 56.287 -0.009 0.000 0.978 11 K CB 0.350 32.840 32.500 -0.016 0.000 0.842 11 K HN 0.694 nan 8.250 nan 0.000 0.474 12 S N -0.171 115.500 115.700 -0.049 0.000 2.546 12 S HA 0.620 5.074 4.470 -0.028 0.000 0.274 12 S C -0.513 174.061 174.600 -0.043 0.000 1.121 12 S CA -0.655 57.506 58.200 -0.066 0.000 0.887 12 S CB 1.538 64.660 63.200 -0.131 0.000 1.094 12 S HN 0.156 nan 8.310 nan 0.000 0.474 13 V N -0.975 118.921 119.914 -0.029 0.000 2.850 13 V HA 0.749 4.853 4.120 -0.028 0.000 0.315 13 V C -0.275 175.811 176.094 -0.014 0.000 1.064 13 V CA -0.783 61.513 62.300 -0.006 0.000 0.979 13 V CB 1.480 33.316 31.823 0.021 0.000 1.039 13 V HN 1.111 nan 8.190 nan 0.000 0.452 14 E N 2.244 122.445 120.200 0.001 0.000 2.114 14 E HA 0.446 4.779 4.350 -0.028 0.000 0.266 14 E C -0.084 176.537 176.600 0.034 0.000 0.896 14 E CA -0.525 55.879 56.400 0.007 0.000 0.750 14 E CB 1.148 30.849 29.700 0.002 0.000 1.121 14 E HN 1.019 nan 8.360 nan 0.000 0.413 15 T N 0.708 115.279 114.554 0.030 0.000 2.918 15 T HA 0.358 4.691 4.350 -0.028 0.000 0.302 15 T C 0.462 175.195 174.700 0.054 0.000 1.045 15 T CA -0.733 61.392 62.100 0.041 0.000 1.114 15 T CB 1.190 70.072 68.868 0.023 0.000 0.965 15 T HN 0.285 nan 8.240 nan 0.000 0.540 16 V N -0.404 119.548 119.914 0.064 0.000 2.769 16 V HA 0.659 4.762 4.120 -0.028 0.000 0.312 16 V C 1.031 177.135 176.094 0.017 0.000 1.061 16 V CA -0.279 62.061 62.300 0.067 0.000 0.931 16 V CB 1.532 33.434 31.823 0.130 0.000 1.010 16 V HN 1.050 nan 8.190 nan 0.000 0.433 17 S N 3.568 119.275 115.700 0.012 0.000 2.387 17 S HA -0.010 4.443 4.470 -0.028 0.000 0.226 17 S C 1.097 175.666 174.600 -0.053 0.000 1.026 17 S CA 1.047 59.241 58.200 -0.010 0.000 0.972 17 S CB -0.579 62.626 63.200 0.007 0.000 0.814 17 S HN 1.374 nan 8.310 nan 0.000 0.477 18 M N 1.373 120.912 119.600 -0.100 0.000 2.752 18 M HA -0.086 4.378 4.480 -0.028 0.000 0.186 18 M C -0.315 175.916 176.300 -0.116 0.000 1.019 18 M CA 0.413 55.599 55.300 -0.191 0.000 0.653 18 M CB -2.362 30.115 32.600 -0.205 0.000 1.267 18 M HN 0.726 nan 8.290 nan 0.000 0.816 19 I N 0.368 120.892 120.570 -0.076 0.000 2.499 19 I HA 0.749 4.902 4.170 -0.028 0.000 0.296 19 I C -1.655 174.423 176.117 -0.065 0.000 0.992 19 I CA -1.780 59.491 61.300 -0.048 0.000 1.297 19 I CB 1.329 39.324 38.000 -0.008 0.000 1.410 19 I HN 0.081 nan 8.210 nan 0.000 0.507 20 P HA 0.128 nan 4.420 nan 0.000 0.274 20 P C 0.267 177.535 177.300 -0.054 0.000 1.246 20 P CA -0.375 62.696 63.100 -0.049 0.000 0.795 20 P CB 0.881 32.563 31.700 -0.031 0.000 1.006 21 R N 1.714 122.184 120.500 -0.051 0.000 2.103 21 R HA -0.211 4.112 4.340 -0.028 0.000 0.242 21 R C 1.669 177.954 176.300 -0.024 0.000 1.142 21 R CA 2.516 58.584 56.100 -0.053 0.000 0.960 21 R CB -0.856 29.425 30.300 -0.032 0.000 0.858 21 R HN 0.543 nan 8.270 nan 0.000 0.439 22 D N 0.076 120.471 120.400 -0.008 0.000 2.117 22 D HA -0.224 4.399 4.640 -0.028 0.000 0.197 22 D C 1.300 177.609 176.300 0.015 0.000 0.987 22 D CA 1.646 55.652 54.000 0.010 0.000 0.829 22 D CB -0.402 40.403 40.800 0.010 0.000 0.961 22 D HN 0.550 nan 8.370 nan 0.000 0.460 23 E N 0.013 120.217 120.200 0.006 0.000 2.158 23 E HA 0.003 4.336 4.350 -0.028 0.000 0.191 23 E C 2.465 179.089 176.600 0.039 0.000 0.982 23 E CA 0.219 56.630 56.400 0.018 0.000 0.823 23 E CB 0.109 29.816 29.700 0.011 0.000 0.766 23 E HN 0.258 nan 8.360 nan 0.000 0.468 24 R N 0.320 120.826 120.500 0.010 0.000 2.096 24 R HA -0.126 4.197 4.340 -0.028 0.000 0.235 24 R C 2.309 178.688 176.300 0.131 0.000 1.127 24 R CA 0.799 56.910 56.100 0.019 0.000 0.968 24 R CB -0.340 29.790 30.300 -0.284 0.000 0.861 24 R HN 0.147 nan 8.270 nan 0.000 0.440 25 L N 1.822 123.090 121.223 0.075 0.000 2.093 25 L HA -0.128 4.195 4.340 -0.028 0.000 0.208 25 L C 1.768 178.682 176.870 0.074 0.000 1.085 25 L CA 1.779 56.685 54.840 0.109 0.000 0.755 25 L CB -0.346 41.775 42.059 0.104 0.000 0.904 25 L HN -0.022 nan 8.230 nan 0.000 0.435 26 K N -0.660 119.772 120.400 0.054 0.000 2.057 26 K HA -0.152 4.151 4.320 -0.028 0.000 0.207 26 K C 2.025 178.628 176.600 0.004 0.000 1.049 26 K CA 1.047 57.347 56.287 0.022 0.000 0.931 26 K CB -0.132 32.381 32.500 0.022 0.000 0.714 26 K HN 0.160 nan 8.250 nan 0.000 0.440 27 K N 0.844 121.278 120.400 0.057 0.000 2.097 27 K HA -0.125 4.179 4.320 -0.028 0.000 0.206 27 K C 1.997 178.584 176.600 -0.022 0.000 1.049 27 K CA 1.295 57.612 56.287 0.049 0.000 0.933 27 K CB -0.296 32.301 32.500 0.161 0.000 0.717 27 K HN 0.106 nan 8.250 nan 0.000 0.442 28 M N 1.020 120.640 119.600 0.033 0.000 2.156 28 M HA -0.120 4.344 4.480 -0.028 0.000 0.264 28 M C 1.990 178.040 176.300 -0.416 0.000 1.067 28 M CA 1.533 56.776 55.300 -0.096 0.000 1.131 28 M CB -0.087 32.589 32.600 0.126 0.000 1.368 28 M HN 0.092 nan 8.290 nan 0.000 0.416 29 Q N -0.143 119.395 119.800 -0.437 0.000 2.050 29 Q HA -0.204 4.119 4.340 -0.028 0.000 0.202 29 Q C 1.872 177.686 176.000 -0.310 0.000 0.980 29 Q CA 2.145 57.614 55.803 -0.557 0.000 0.840 29 Q CB -0.155 28.447 28.738 -0.228 0.000 0.898 29 Q HN 0.623 nan 8.270 nan 0.000 0.424 30 E N -0.182 119.912 120.200 -0.177 0.000 2.204 30 E HA -0.147 4.186 4.350 -0.028 0.000 0.195 30 E C 1.392 177.916 176.600 -0.127 0.000 0.990 30 E CA 0.851 57.181 56.400 -0.117 0.000 0.821 30 E CB -0.038 29.617 29.700 -0.076 0.000 0.750 30 E HN 0.309 nan 8.360 nan 0.000 0.477 31 A N 0.505 123.230 122.820 -0.159 0.000 2.251 31 A HA 0.294 4.597 4.320 -0.028 0.000 0.209 31 A C 1.568 179.098 177.584 -0.089 0.000 1.187 31 A CA 0.595 52.556 52.037 -0.127 0.000 0.823 31 A CB -0.295 18.620 19.000 -0.143 0.000 0.846 31 A HN 0.285 nan 8.150 nan 0.000 0.486 32 G N -1.604 107.117 108.800 -0.131 0.000 2.198 32 G HA2 -0.297 3.647 3.960 -0.028 0.000 0.257 32 G HA3 -0.297 3.647 3.960 -0.028 0.000 0.257 32 G C 0.272 175.282 174.900 0.184 0.000 1.042 32 G CA 0.152 45.253 45.100 0.002 0.000 0.791 32 G HN 0.994 nan 8.290 nan 0.000 0.502 33 Y N -2.616 117.721 120.300 0.061 0.000 4.079 33 Y HA -0.221 4.313 4.550 -0.027 0.000 0.223 33 Y C 0.976 176.945 175.900 0.115 0.000 1.155 33 Y CA 1.105 59.227 58.100 0.037 0.000 1.805 33 Y CB -1.831 36.573 38.460 -0.093 0.000 1.571 33 Y HN 0.636 nan 8.280 nan 0.000 0.654 34 N N 0.448 119.281 118.700 0.221 0.000 2.443 34 N HA 0.232 4.955 4.740 -0.028 0.000 0.269 34 N C 0.901 176.458 175.510 0.077 0.000 0.985 34 N CA 0.320 53.506 53.050 0.227 0.000 0.921 34 N CB 1.289 39.941 38.487 0.274 0.000 1.195 34 N HN 0.208 nan 8.380 nan 0.000 0.492 35 T N 0.684 115.265 114.554 0.045 0.000 3.035 35 T HA -0.021 4.313 4.350 -0.028 0.000 0.268 35 T C 1.543 176.180 174.700 -0.105 0.000 1.109 35 T CA 0.639 62.684 62.100 -0.090 0.000 1.119 35 T CB -0.398 68.397 68.868 -0.122 0.000 0.900 35 T HN 0.341 nan 8.240 nan 0.000 0.503 36 F N 1.161 121.107 119.950 -0.006 0.000 2.365 36 F HA 0.328 4.838 4.527 -0.028 0.000 0.300 36 F C 1.858 177.563 175.800 -0.157 0.000 1.090 36 F CA 0.570 58.558 58.000 -0.020 0.000 1.408 36 F CB -0.175 38.864 39.000 0.064 0.000 1.060 36 F HN 0.156 nan 8.300 nan 0.000 0.534 37 L N -0.821 120.405 121.223 0.006 0.000 2.558 37 L HA 0.061 4.384 4.340 -0.028 0.000 0.225 37 L C 0.605 177.406 176.870 -0.116 0.000 1.128 37 L CA -0.146 54.638 54.840 -0.094 0.000 0.868 37 L CB -0.296 41.711 42.059 -0.088 0.000 1.006 37 L HN -0.077 nan 8.230 nan 0.000 0.454 38 L N 0.649 121.780 121.223 -0.154 0.000 2.483 38 L HA 0.015 4.338 4.340 -0.028 0.000 0.275 38 L C 0.441 177.234 176.870 -0.129 0.000 1.220 38 L CA 0.006 54.725 54.840 -0.202 0.000 0.833 38 L CB 0.124 41.967 42.059 -0.362 0.000 1.102 38 L HN 0.212 nan 8.230 nan 0.000 0.490 39 N N 0.389 119.031 118.700 -0.096 0.000 2.513 39 N HA 0.021 4.744 4.740 -0.028 0.000 0.274 39 N C 0.730 176.222 175.510 -0.029 0.000 1.189 39 N CA -0.147 52.875 53.050 -0.047 0.000 0.975 39 N CB 1.544 40.018 38.487 -0.023 0.000 1.157 39 N HN 0.588 nan 8.380 nan 0.000 0.465 40 S N 1.340 117.039 115.700 -0.002 0.000 2.368 40 S HA -0.167 4.287 4.470 -0.028 0.000 0.225 40 S C 1.601 176.225 174.600 0.040 0.000 1.030 40 S CA 1.414 59.626 58.200 0.020 0.000 0.999 40 S CB -0.054 63.165 63.200 0.032 0.000 0.844 40 S HN 0.673 nan 8.310 nan 0.000 0.459 41 K N 0.191 120.612 120.400 0.035 0.000 2.211 41 K HA -0.064 4.240 4.320 -0.028 0.000 0.204 41 K C 0.701 177.337 176.600 0.060 0.000 1.047 41 K CA 1.651 57.964 56.287 0.044 0.000 0.935 41 K CB -0.291 32.227 32.500 0.031 0.000 0.728 41 K HN 0.263 nan 8.250 nan 0.000 0.452 42 D N 0.627 121.066 120.400 0.066 0.000 2.328 42 D HA 0.181 4.804 4.640 -0.028 0.000 0.221 42 D C 0.030 176.454 176.300 0.206 0.000 1.072 42 D CA 0.250 54.317 54.000 0.111 0.000 0.850 42 D CB 0.213 41.072 40.800 0.097 0.000 0.922 42 D HN 0.263 nan 8.370 nan 0.000 0.516 43 I N 0.909 121.585 120.570 0.176 0.000 2.404 43 I HA 0.058 4.211 4.170 -0.028 0.000 0.293 43 I C 0.721 176.983 176.117 0.241 0.000 0.992 43 I CA -0.888 60.559 61.300 0.244 0.000 1.149 43 I CB 2.019 40.102 38.000 0.137 0.000 1.315 43 I HN -0.197 nan 8.210 nan 0.000 0.446 44 Y N 7.403 127.754 120.300 0.084 0.000 2.153 44 Y HA 0.241 4.773 4.550 -0.030 0.000 0.289 44 Y C 0.694 176.597 175.900 0.005 0.000 1.119 44 Y CA 1.106 59.225 58.100 0.033 0.000 1.116 44 Y CB 0.276 38.741 38.460 0.007 0.000 1.004 44 Y HN 0.314 nan 8.280 nan 0.000 0.501 45 I N 1.844 122.370 120.570 -0.073 0.000 2.420 45 I HA 0.159 4.313 4.170 -0.028 0.000 0.282 45 I C -1.162 174.803 176.117 -0.253 0.000 1.019 45 I CA -0.584 60.465 61.300 -0.419 0.000 1.130 45 I CB 1.267 38.816 38.000 -0.752 0.000 1.262 45 I HN -0.075 nan 8.210 nan 0.000 0.454 46 D N 7.449 127.796 120.400 -0.088 0.000 2.428 46 D HA 0.298 4.921 4.640 -0.028 0.000 0.221 46 D C 0.160 176.428 176.300 -0.054 0.000 1.123 46 D CA -0.071 53.913 54.000 -0.027 0.000 0.869 46 D CB 1.037 41.868 40.800 0.052 0.000 1.032 46 D HN 0.439 nan 8.370 nan 0.000 0.506 47 L N 4.380 125.527 121.223 -0.127 0.000 2.928 47 L HA 0.108 4.432 4.340 -0.028 0.000 0.246 47 L C 1.598 178.403 176.870 -0.109 0.000 1.239 47 L CA -0.257 54.509 54.840 -0.124 0.000 1.035 47 L CB 0.303 42.254 42.059 -0.180 0.000 1.360 47 L HN 0.328 nan 8.230 nan 0.000 0.529 48 L N -0.407 120.754 121.223 -0.102 0.000 2.093 48 L HA 0.046 4.369 4.340 -0.028 0.000 0.208 48 L C 0.959 177.783 176.870 -0.076 0.000 1.085 48 L CA 1.766 56.519 54.840 -0.145 0.000 0.755 48 L CB 0.110 42.050 42.059 -0.198 0.000 0.904 48 L HN 0.292 nan 8.230 nan 0.000 0.435 49 T N -2.362 112.182 114.554 -0.017 0.000 2.840 49 T HA 0.231 4.564 4.350 -0.028 0.000 0.317 49 T C -0.563 174.174 174.700 0.062 0.000 1.401 49 T CA -0.115 62.009 62.100 0.040 0.000 1.028 49 T CB 1.051 69.966 68.868 0.078 0.000 1.317 49 T HN 0.334 nan 8.240 nan 0.000 0.495 50 D N 1.089 121.543 120.400 0.090 0.000 2.342 50 D HA 0.160 4.783 4.640 -0.028 0.000 0.221 50 D C 0.385 176.726 176.300 0.069 0.000 1.101 50 D CA -0.176 53.882 54.000 0.096 0.000 0.837 50 D CB 0.268 41.154 40.800 0.143 0.000 0.938 50 D HN 0.247 nan 8.370 nan 0.000 0.508 51 S N -0.448 115.291 115.700 0.065 0.000 2.438 51 S HA 0.480 4.933 4.470 -0.028 0.000 0.293 51 S C 1.210 175.838 174.600 0.047 0.000 1.141 51 S CA 0.278 58.505 58.200 0.046 0.000 1.080 51 S CB 0.345 63.579 63.200 0.057 0.000 0.978 51 S HN 0.499 nan 8.310 nan 0.000 0.479 52 G N 3.614 112.431 108.800 0.028 0.000 2.168 52 G HA2 -0.256 3.687 3.960 -0.028 0.000 0.263 52 G HA3 -0.256 3.687 3.960 -0.028 0.000 0.263 52 G C 0.624 175.540 174.900 0.026 0.000 0.977 52 G CA 0.764 45.878 45.100 0.024 0.000 0.659 52 G HN 1.018 nan 8.290 nan 0.000 0.533 53 T N 0.258 114.830 114.554 0.031 0.000 3.215 53 T HA 0.283 4.617 4.350 -0.028 0.000 0.271 53 T C 0.819 175.520 174.700 0.002 0.000 1.012 53 T CA 0.254 62.370 62.100 0.027 0.000 0.899 53 T CB -0.414 68.483 68.868 0.048 0.000 1.089 53 T HN 0.373 nan 8.240 nan 0.000 0.552 54 N N 2.293 120.991 118.700 -0.004 0.000 2.453 54 N HA 0.343 5.066 4.740 -0.028 0.000 0.253 54 N C -0.104 175.380 175.510 -0.044 0.000 1.252 54 N CA 0.047 53.083 53.050 -0.024 0.000 0.917 54 N CB 0.985 39.458 38.487 -0.024 0.000 1.117 54 N HN 0.420 nan 8.380 nan 0.000 0.442 55 A N 2.281 125.055 122.820 -0.077 0.000 2.320 55 A HA 0.408 4.711 4.320 -0.028 0.000 0.287 55 A C 0.553 178.090 177.584 -0.078 0.000 1.181 55 A CA -0.475 51.519 52.037 -0.071 0.000 0.831 55 A CB 0.247 19.166 19.000 -0.136 0.000 1.102 55 A HN 0.634 nan 8.150 nan 0.000 0.513 56 M N 1.947 121.549 119.600 0.004 0.000 2.283 56 M HA 0.279 4.742 4.480 -0.028 0.000 0.314 56 M C 1.072 177.385 176.300 0.022 0.000 1.153 56 M CA -0.221 55.053 55.300 -0.044 0.000 1.084 56 M CB 1.280 33.770 32.600 -0.184 0.000 1.468 56 M HN 0.898 nan 8.290 nan 0.000 0.474 57 S N -0.265 115.419 115.700 -0.026 0.000 2.645 57 S HA 0.117 4.570 4.470 -0.028 0.000 0.266 57 S C 0.704 175.387 174.600 0.138 0.000 1.258 57 S CA -0.412 57.791 58.200 0.007 0.000 0.990 57 S CB 0.706 63.882 63.200 -0.041 0.000 0.967 57 S HN 0.776 nan 8.310 nan 0.000 0.556 58 D N 1.037 121.501 120.400 0.108 0.000 2.144 58 D HA -0.178 4.445 4.640 -0.028 0.000 0.199 58 D C 1.358 177.735 176.300 0.128 0.000 0.984 58 D CA 1.177 55.257 54.000 0.134 0.000 0.834 58 D CB -0.304 40.538 40.800 0.069 0.000 0.955 58 D HN 0.527 nan 8.370 nan 0.000 0.465 59 K N 0.522 120.965 120.400 0.073 0.000 2.097 59 K HA -0.098 4.205 4.320 -0.028 0.000 0.205 59 K C 2.350 178.974 176.600 0.041 0.000 1.050 59 K CA 0.811 57.130 56.287 0.053 0.000 0.938 59 K CB -0.337 32.181 32.500 0.030 0.000 0.718 59 K HN 0.396 nan 8.250 nan 0.000 0.442 60 Q N -0.616 119.186 119.800 0.004 0.000 2.084 60 Q HA -0.145 4.178 4.340 -0.028 0.000 0.202 60 Q C 2.002 177.929 176.000 -0.121 0.000 0.978 60 Q CA 1.411 57.157 55.803 -0.094 0.000 0.844 60 Q CB -0.147 28.486 28.738 -0.174 0.000 0.898 60 Q HN 0.405 nan 8.270 nan 0.000 0.426 61 W N 0.065 121.350 121.300 -0.025 0.000 2.467 61 W HA -0.018 4.643 4.660 0.001 0.000 0.275 61 W C 2.305 178.819 176.519 -0.008 0.000 1.239 61 W CA 0.821 58.155 57.345 -0.018 0.000 1.266 61 W CB 0.011 29.457 29.460 -0.022 0.000 1.112 61 W HN 0.126 nan 8.180 nan 0.000 0.576 62 A N 0.087 123.027 122.820 0.200 0.000 2.015 62 A HA -0.002 4.301 4.320 -0.028 0.000 0.219 62 A C 2.201 179.834 177.584 0.082 0.000 1.163 62 A CA 1.684 53.795 52.037 0.124 0.000 0.646 62 A CB -1.255 17.797 19.000 0.088 0.000 0.806 62 A HN 0.297 nan 8.150 nan 0.000 0.448 63 G N -0.981 107.847 108.800 0.046 0.000 2.403 63 G HA2 -0.134 3.809 3.960 -0.028 0.000 0.216 63 G HA3 -0.134 3.809 3.960 -0.028 0.000 0.216 63 G C 1.479 176.380 174.900 0.001 0.000 1.154 63 G CA 0.913 46.024 45.100 0.018 0.000 0.784 63 G HN 0.346 nan 8.290 nan 0.000 0.538 64 M N 0.555 120.142 119.600 -0.022 0.000 2.267 64 M HA 0.024 4.488 4.480 -0.028 0.000 0.263 64 M C 2.094 178.425 176.300 0.053 0.000 1.063 64 M CA 1.014 56.291 55.300 -0.038 0.000 1.090 64 M CB -0.535 31.975 32.600 -0.150 0.000 1.392 64 M HN 0.220 nan 8.290 nan 0.000 0.422 65 M N -1.720 117.935 119.600 0.092 0.000 2.561 65 M HA 0.104 4.567 4.480 -0.028 0.000 0.238 65 M C 1.065 177.396 176.300 0.052 0.000 1.131 65 M CA 0.659 56.008 55.300 0.081 0.000 1.046 65 M CB -0.554 32.100 32.600 0.090 0.000 1.532 65 M HN 0.258 nan 8.290 nan 0.000 0.497 66 M N 0.270 119.895 119.600 0.042 0.000 2.673 66 M HA 0.249 4.712 4.480 -0.028 0.000 0.334 66 M C 0.569 176.886 176.300 0.028 0.000 1.211 66 M CA -0.245 55.076 55.300 0.036 0.000 0.962 66 M CB 0.380 33.005 32.600 0.040 0.000 1.343 66 M HN 0.150 nan 8.290 nan 0.000 0.511 67 G N 1.476 110.288 108.800 0.020 0.000 2.346 67 G HA2 0.069 4.013 3.960 -0.028 0.000 0.275 67 G HA3 0.069 4.013 3.960 -0.028 0.000 0.275 67 G C -0.753 174.152 174.900 0.009 0.000 1.190 67 G CA -0.076 45.029 45.100 0.009 0.000 1.015 67 G HN 0.318 nan 8.290 nan 0.000 0.441 68 D N 2.148 122.553 120.400 0.009 0.000 2.347 68 D HA 0.152 4.775 4.640 -0.028 0.000 0.235 68 D C 0.614 176.907 176.300 -0.011 0.000 1.149 68 D CA -0.545 53.458 54.000 0.005 0.000 0.850 68 D CB 0.932 41.739 40.800 0.013 0.000 1.061 68 D HN 0.289 nan 8.370 nan 0.000 0.487 69 E N 2.381 122.571 120.200 -0.016 0.000 2.370 69 E HA 0.229 4.562 4.350 -0.028 0.000 0.194 69 E C 0.252 176.829 176.600 -0.038 0.000 1.057 69 E CA -0.418 55.959 56.400 -0.038 0.000 1.011 69 E CB 0.242 29.920 29.700 -0.036 0.000 1.132 69 E HN 0.513 nan 8.360 nan 0.000 0.450 70 A N 0.278 123.086 122.820 -0.021 0.000 2.466 70 A HA -0.040 4.263 4.320 -0.028 0.000 0.238 70 A C 0.688 178.276 177.584 0.007 0.000 1.074 70 A CA -0.142 51.898 52.037 0.004 0.000 0.774 70 A CB 0.201 19.205 19.000 0.007 0.000 1.015 70 A HN 0.262 nan 8.150 nan 0.000 0.498 71 Y N 0.939 121.173 120.300 -0.111 0.000 2.352 71 Y HA 0.208 4.741 4.550 -0.029 0.000 0.292 71 Y C 1.166 177.075 175.900 0.014 0.000 1.136 71 Y CA 1.491 59.523 58.100 -0.113 0.000 1.227 71 Y CB 0.035 38.465 38.460 -0.051 0.000 0.991 71 Y HN 0.811 nan 8.280 nan 0.000 0.545 72 A N -2.172 120.694 122.820 0.077 0.000 2.488 72 A HA 0.562 4.865 4.320 -0.028 0.000 0.298 72 A C 0.566 178.128 177.584 -0.036 0.000 1.044 72 A CA -0.216 51.815 52.037 -0.011 0.000 0.693 72 A CB 0.683 19.718 19.000 0.058 0.000 1.272 72 A HN 0.636 nan 8.150 nan 0.000 0.402 73 G N 0.534 109.255 108.800 -0.132 0.000 2.144 73 G HA2 -0.014 3.929 3.960 -0.028 0.000 0.218 73 G HA3 -0.014 3.929 3.960 -0.028 0.000 0.218 73 G C 0.566 175.287 174.900 -0.298 0.000 0.988 73 G CA 0.623 45.645 45.100 -0.129 0.000 0.659 73 G HN 2.079 nan 8.290 nan 0.000 0.522 74 S N 0.118 115.646 115.700 -0.286 0.000 2.533 74 S HA 0.362 4.815 4.470 -0.028 0.000 0.282 74 S C 1.692 176.132 174.600 -0.267 0.000 1.304 74 S CA 0.512 58.606 58.200 -0.175 0.000 1.063 74 S CB 0.740 63.895 63.200 -0.075 0.000 0.881 74 S HN 0.270 nan 8.310 nan 0.000 0.493 75 E N 4.459 124.626 120.200 -0.056 0.000 2.160 75 E HA -0.194 4.139 4.350 -0.028 0.000 0.195 75 E C 1.565 178.219 176.600 0.089 0.000 0.991 75 E CA 1.588 58.042 56.400 0.090 0.000 0.810 75 E CB -0.461 29.313 29.700 0.123 0.000 0.742 75 E HN 0.819 nan 8.360 nan 0.000 0.466 76 N N 0.334 119.063 118.700 0.049 0.000 2.104 76 N HA -0.177 4.547 4.740 -0.028 0.000 0.190 76 N C 1.760 177.288 175.510 0.030 0.000 1.024 76 N CA 1.137 54.219 53.050 0.053 0.000 0.853 76 N CB -0.362 38.143 38.487 0.030 0.000 1.008 76 N HN 0.104 nan 8.380 nan 0.000 0.424 77 F N 0.928 120.810 119.950 -0.114 0.000 2.134 77 F HA -0.195 4.314 4.527 -0.029 0.000 0.299 77 F C 1.704 177.510 175.800 0.010 0.000 1.097 77 F CA 1.209 59.145 58.000 -0.106 0.000 1.264 77 F CB -0.311 38.582 39.000 -0.178 0.000 1.001 77 F HN -0.007 nan 8.300 nan 0.000 0.479 78 Y N 0.092 120.323 120.300 -0.115 0.000 2.145 78 Y HA -0.236 4.298 4.550 -0.027 0.000 0.286 78 Y C 2.877 178.677 175.900 -0.166 0.000 1.145 78 Y CA 1.675 59.665 58.100 -0.183 0.000 1.148 78 Y CB -1.715 36.760 38.460 0.026 0.000 0.981 78 Y HN 0.366 nan 8.280 nan 0.000 0.507 79 H N -0.708 118.352 119.070 -0.017 0.000 2.389 79 H HA -0.141 4.398 4.556 -0.029 0.000 0.299 79 H C 2.195 177.426 175.328 -0.162 0.000 1.081 79 H CA 1.067 57.071 56.048 -0.075 0.000 1.345 79 H CB -0.044 29.696 29.762 -0.037 0.000 1.393 79 H HN 0.293 nan 8.280 nan 0.000 0.520 80 L N 1.387 122.447 121.223 -0.272 0.000 2.056 80 L HA -0.119 4.204 4.340 -0.028 0.000 0.207 80 L C 2.469 179.087 176.870 -0.419 0.000 1.078 80 L CA 2.091 56.703 54.840 -0.380 0.000 0.749 80 L CB -0.723 41.149 42.059 -0.312 0.000 0.901 80 L HN 0.365 nan 8.230 nan 0.000 0.433 81 E N -0.456 119.434 120.200 -0.517 0.000 2.049 81 E HA -0.294 4.039 4.350 -0.028 0.000 0.198 81 E C 2.375 178.789 176.600 -0.310 0.000 1.007 81 E CA 1.457 57.561 56.400 -0.494 0.000 0.809 81 E CB -0.201 29.113 29.700 -0.644 0.000 0.749 81 E HN 0.445 nan 8.360 nan 0.000 0.450 82 R N -0.340 120.031 120.500 -0.213 0.000 2.097 82 R HA -0.149 4.174 4.340 -0.028 0.000 0.236 82 R C 2.543 178.767 176.300 -0.126 0.000 1.135 82 R CA 2.213 58.239 56.100 -0.124 0.000 0.934 82 R CB -0.714 29.564 30.300 -0.038 0.000 0.846 82 R HN 0.310 nan 8.270 nan 0.000 0.431 83 T N 0.698 115.172 114.554 -0.134 0.000 2.684 83 T HA -0.121 4.212 4.350 -0.028 0.000 0.267 83 T C 1.993 176.546 174.700 -0.246 0.000 1.036 83 T CA 1.651 63.662 62.100 -0.148 0.000 1.148 83 T CB -0.260 68.499 68.868 -0.182 0.000 0.863 83 T HN 0.035 nan 8.240 nan 0.000 0.436 84 V N 1.304 120.978 119.914 -0.400 0.000 2.343 84 V HA -0.214 3.889 4.120 -0.028 0.000 0.247 84 V C 2.604 178.519 176.094 -0.298 0.000 1.051 84 V CA 1.620 63.582 62.300 -0.564 0.000 1.036 84 V CB -0.792 30.502 31.823 -0.882 0.000 0.654 84 V HN 0.451 nan 8.190 nan 0.000 0.451 85 Q N -0.088 119.584 119.800 -0.213 0.000 2.002 85 Q HA -0.273 4.050 4.340 -0.028 0.000 0.204 85 Q C 2.458 178.432 176.000 -0.042 0.000 0.988 85 Q CA 2.212 57.946 55.803 -0.114 0.000 0.843 85 Q CB -0.267 28.400 28.738 -0.119 0.000 0.908 85 Q HN 0.764 nan 8.270 nan 0.000 0.420 86 E N 0.252 120.426 120.200 -0.043 0.000 2.097 86 E HA -0.234 4.099 4.350 -0.028 0.000 0.196 86 E C 1.835 178.500 176.600 0.109 0.000 1.000 86 E CA 1.188 57.596 56.400 0.013 0.000 0.804 86 E CB -0.032 29.660 29.700 -0.015 0.000 0.740 86 E HN 0.326 nan 8.360 nan 0.000 0.454 87 L N -0.903 120.381 121.223 0.100 0.000 2.168 87 L HA 0.006 4.329 4.340 -0.028 0.000 0.203 87 L C 2.154 179.317 176.870 0.488 0.000 1.078 87 L CA 0.246 55.236 54.840 0.249 0.000 0.780 87 L CB -0.098 42.050 42.059 0.148 0.000 0.939 87 L HN 0.154 nan 8.230 nan 0.000 0.451 88 F N 0.025 119.961 119.950 -0.024 0.000 2.530 88 F HA 0.270 4.780 4.527 -0.027 0.000 0.292 88 F C 1.897 177.370 175.800 -0.544 0.000 1.109 88 F CA 0.480 58.332 58.000 -0.247 0.000 1.450 88 F CB -0.737 38.022 39.000 -0.402 0.000 1.114 88 F HN 0.167 nan 8.300 nan 0.000 0.560 89 G N 0.210 108.905 108.800 -0.174 0.000 2.143 89 G HA2 -0.305 3.638 3.960 -0.028 0.000 0.248 89 G HA3 -0.305 3.638 3.960 -0.028 0.000 0.248 89 G C 0.055 174.725 174.900 -0.384 0.000 0.991 89 G CA -0.309 44.614 45.100 -0.296 0.000 0.689 89 G HN 0.132 nan 8.290 nan 0.000 0.522 90 F N 0.373 120.261 119.950 -0.104 0.000 2.399 90 F HA 0.464 4.974 4.527 -0.028 0.000 0.342 90 F C 1.662 177.351 175.800 -0.185 0.000 1.106 90 F CA -0.128 57.796 58.000 -0.128 0.000 1.196 90 F CB 1.186 40.130 39.000 -0.093 0.000 1.163 90 F HN 0.032 nan 8.300 nan 0.000 0.547 91 K N 1.454 121.814 120.400 -0.066 0.000 1.991 91 K HA -0.129 4.174 4.320 -0.028 0.000 0.212 91 K C 0.257 176.586 176.600 -0.451 0.000 1.049 91 K CA 1.376 57.467 56.287 -0.326 0.000 0.932 91 K CB -0.023 32.176 32.500 -0.502 0.000 0.717 91 K HN 0.552 nan 8.250 nan 0.000 0.441 92 H N -0.858 118.085 119.070 -0.211 0.000 2.651 92 H HA 0.402 4.941 4.556 -0.028 0.000 0.353 92 H C -0.586 174.586 175.328 -0.260 0.000 1.178 92 H CA -0.719 55.058 56.048 -0.452 0.000 1.224 92 H CB 1.752 30.885 29.762 -1.049 0.000 1.702 92 H HN 0.163 nan 8.280 nan 0.000 0.550 93 I N 1.642 122.167 120.570 -0.076 0.000 2.685 93 I HA 0.142 4.295 4.170 -0.028 0.000 0.289 93 I C -1.646 174.552 176.117 0.136 0.000 1.292 93 I CA -0.522 60.765 61.300 -0.021 0.000 1.050 93 I CB 1.483 39.370 38.000 -0.189 0.000 1.301 93 I HN 0.207 nan 8.210 nan 0.000 0.425 94 V N 9.283 129.299 119.914 0.171 0.000 2.357 94 V HA 0.458 4.561 4.120 -0.028 0.000 0.284 94 V C -2.131 174.068 176.094 0.175 0.000 1.018 94 V CA -1.555 60.867 62.300 0.203 0.000 0.841 94 V CB 1.564 33.483 31.823 0.161 0.000 0.991 94 V HN 0.588 nan 8.190 nan 0.000 0.437 95 P HA 0.263 nan 4.420 nan 0.000 0.271 95 P C -0.297 177.051 177.300 0.080 0.000 1.216 95 P CA 0.254 63.455 63.100 0.169 0.000 0.776 95 P CB 0.850 32.655 31.700 0.175 0.000 0.881 96 T N -2.408 112.184 114.554 0.064 0.000 2.883 96 T HA 0.271 4.605 4.350 -0.028 0.000 0.301 96 T C 1.367 176.066 174.700 -0.002 0.000 1.158 96 T CA -0.541 61.558 62.100 -0.001 0.000 1.007 96 T CB 0.958 69.779 68.868 -0.079 0.000 1.186 96 T HN 0.601 nan 8.240 nan 0.000 0.499 97 H N 0.860 119.934 119.070 0.007 0.000 2.387 97 H HA -0.009 4.530 4.556 -0.029 0.000 0.299 97 H C 0.488 175.817 175.328 0.001 0.000 1.090 97 H CA 1.322 57.380 56.048 0.017 0.000 1.332 97 H CB 0.319 30.097 29.762 0.027 0.000 1.386 97 H HN 0.880 nan 8.280 nan 0.000 0.516 98 Q N -1.524 117.897 119.800 -0.632 0.000 2.833 98 Q HA 0.394 4.717 4.340 -0.028 0.000 0.340 98 Q C 1.084 176.880 176.000 -0.341 0.000 0.800 98 Q CA -0.322 55.261 55.803 -0.366 0.000 0.821 98 Q CB 0.443 29.057 28.738 -0.207 0.000 1.340 98 Q HN 0.013 nan 8.270 nan 0.000 0.515 99 G N 0.771 109.432 108.800 -0.230 0.000 2.418 99 G HA2 -0.283 3.661 3.960 -0.028 0.000 0.217 99 G HA3 -0.283 3.661 3.960 -0.028 0.000 0.217 99 G C 1.417 176.229 174.900 -0.146 0.000 1.158 99 G CA 1.085 46.072 45.100 -0.188 0.000 0.771 99 G HN 0.669 nan 8.290 nan 0.000 0.545 100 R N 0.492 120.930 120.500 -0.104 0.000 2.237 100 R HA 0.104 4.428 4.340 -0.028 0.000 0.219 100 R C 2.393 178.614 176.300 -0.132 0.000 1.080 100 R CA 1.298 57.392 56.100 -0.011 0.000 0.995 100 R CB -0.677 29.704 30.300 0.135 0.000 0.875 100 R HN 0.232 nan 8.270 nan 0.000 0.462 101 G N 0.923 109.567 108.800 -0.260 0.000 2.403 101 G HA2 -0.151 3.792 3.960 -0.028 0.000 0.216 101 G HA3 -0.151 3.792 3.960 -0.028 0.000 0.216 101 G C 1.604 176.377 174.900 -0.213 0.000 1.154 101 G CA 0.571 45.538 45.100 -0.223 0.000 0.784 101 G HN 0.452 nan 8.290 nan 0.000 0.538 102 A N 1.050 123.749 122.820 -0.200 0.000 1.897 102 A HA 0.045 4.349 4.320 -0.028 0.000 0.215 102 A C 2.126 179.583 177.584 -0.211 0.000 1.181 102 A CA 1.735 53.668 52.037 -0.174 0.000 0.620 102 A CB -0.333 18.578 19.000 -0.148 0.000 0.821 102 A HN 0.430 nan 8.150 nan 0.000 0.443 103 E N -0.134 119.948 120.200 -0.197 0.000 2.049 103 E HA -0.283 4.050 4.350 -0.028 0.000 0.198 103 E C 2.017 178.400 176.600 -0.362 0.000 1.007 103 E CA 1.363 57.658 56.400 -0.175 0.000 0.809 103 E CB -0.359 29.346 29.700 0.009 0.000 0.749 103 E HN 0.657 nan 8.360 nan 0.000 0.450 104 N N 1.252 119.515 118.700 -0.730 0.000 2.037 104 N HA -0.206 4.517 4.740 -0.028 0.000 0.196 104 N C 1.816 177.059 175.510 -0.445 0.000 1.034 104 N CA 1.481 54.027 53.050 -0.840 0.000 0.861 104 N CB -0.310 37.693 38.487 -0.807 0.000 1.039 104 N HN 0.101 nan 8.380 nan 0.000 0.427 105 L N -0.596 120.421 121.223 -0.343 0.000 2.017 105 L HA -0.121 4.203 4.340 -0.028 0.000 0.208 105 L C 2.349 179.087 176.870 -0.221 0.000 1.073 105 L CA 0.721 55.419 54.840 -0.237 0.000 0.745 105 L CB -0.651 41.304 42.059 -0.173 0.000 0.894 105 L HN 0.230 nan 8.230 nan 0.000 0.432 106 L N -0.407 120.655 121.223 -0.268 0.000 2.079 106 L HA -0.182 4.142 4.340 -0.028 0.000 0.210 106 L C 2.527 179.255 176.870 -0.236 0.000 1.081 106 L CA 1.781 56.400 54.840 -0.369 0.000 0.752 106 L CB -0.444 41.283 42.059 -0.554 0.000 0.896 106 L HN 0.117 nan 8.230 nan 0.000 0.433 107 S N -1.171 114.465 115.700 -0.107 0.000 2.428 107 S HA -0.115 4.339 4.470 -0.028 0.000 0.230 107 S C 1.781 176.387 174.600 0.010 0.000 1.014 107 S CA 0.832 59.053 58.200 0.035 0.000 0.957 107 S CB -0.152 63.100 63.200 0.086 0.000 0.784 107 S HN 0.576 nan 8.310 nan 0.000 0.499 108 Q N 0.474 120.241 119.800 -0.056 0.000 2.187 108 Q HA 0.168 4.491 4.340 -0.028 0.000 0.199 108 Q C 1.781 177.772 176.000 -0.014 0.000 0.957 108 Q CA 0.715 56.498 55.803 -0.033 0.000 0.857 108 Q CB -0.157 28.546 28.738 -0.059 0.000 0.929 108 Q HN 0.482 nan 8.270 nan 0.000 0.453 109 L N -0.801 120.397 121.223 -0.041 0.000 2.418 109 L HA 0.118 4.441 4.340 -0.028 0.000 0.218 109 L C 1.589 178.472 176.870 0.021 0.000 1.125 109 L CA 0.473 55.300 54.840 -0.022 0.000 0.835 109 L CB 0.040 42.062 42.059 -0.061 0.000 0.953 109 L HN 0.069 nan 8.230 nan 0.000 0.454 110 A N -0.587 122.264 122.820 0.052 0.000 2.585 110 A HA 0.422 4.725 4.320 -0.028 0.000 0.266 110 A C 0.502 178.248 177.584 0.270 0.000 1.178 110 A CA -0.247 51.890 52.037 0.167 0.000 0.966 110 A CB 0.462 19.532 19.000 0.116 0.000 1.170 110 A HN 0.151 nan 8.150 nan 0.000 0.558 111 I N 0.893 121.573 120.570 0.184 0.000 2.406 111 I HA 0.297 4.450 4.170 -0.028 0.000 0.290 111 I C -0.590 175.574 176.117 0.078 0.000 0.999 111 I CA -0.547 60.838 61.300 0.141 0.000 1.124 111 I CB 2.044 40.110 38.000 0.110 0.000 1.289 111 I HN 0.044 nan 8.210 nan 0.000 0.441 112 K N 7.050 127.487 120.400 0.062 0.000 2.185 112 K HA 0.420 4.723 4.320 -0.028 0.000 0.269 112 K C -2.480 174.122 176.600 0.003 0.000 0.987 112 K CA -1.724 54.584 56.287 0.034 0.000 0.865 112 K CB 1.189 33.713 32.500 0.040 0.000 1.090 112 K HN 0.197 nan 8.250 nan 0.000 0.450 113 P HA -0.153 nan 4.420 nan 0.000 0.261 113 P C 0.620 177.885 177.300 -0.058 0.000 1.165 113 P CA 1.169 64.246 63.100 -0.039 0.000 0.759 113 P CB 0.308 31.991 31.700 -0.029 0.000 0.772 114 G N 1.446 110.179 108.800 -0.112 0.000 2.176 114 G HA2 -0.250 3.693 3.960 -0.028 0.000 0.253 114 G HA3 -0.250 3.693 3.960 -0.028 0.000 0.253 114 G C 0.165 174.937 174.900 -0.213 0.000 0.979 114 G CA -0.258 44.744 45.100 -0.163 0.000 0.641 114 G HN 0.580 nan 8.290 nan 0.000 0.530 115 Q N -0.844 118.871 119.800 -0.143 0.000 2.317 115 Q HA 0.565 4.888 4.340 -0.028 0.000 0.229 115 Q C -0.463 175.405 176.000 -0.220 0.000 0.984 115 Q CA -0.444 55.314 55.803 -0.075 0.000 0.911 115 Q CB 0.728 29.475 28.738 0.016 0.000 1.217 115 Q HN 0.381 nan 8.270 nan 0.000 0.501 116 Y N -0.268 120.009 120.300 -0.039 0.000 2.334 116 Y HA 0.327 4.860 4.550 -0.028 0.000 0.328 116 Y C -0.108 175.731 175.900 -0.103 0.000 1.130 116 Y CA -0.629 57.431 58.100 -0.066 0.000 1.163 116 Y CB 1.267 39.683 38.460 -0.073 0.000 1.207 116 Y HN 0.231 nan 8.280 nan 0.000 0.471 117 V N 3.263 123.175 119.914 -0.004 0.000 2.384 117 V HA 0.728 4.832 4.120 -0.028 0.000 0.287 117 V C -0.384 175.708 176.094 -0.004 0.000 1.020 117 V CA -0.818 61.414 62.300 -0.113 0.000 0.850 117 V CB 1.103 32.801 31.823 -0.208 0.000 0.987 117 V HN 0.853 nan 8.190 nan 0.000 0.436 118 A N 3.915 126.722 122.820 -0.021 0.000 2.331 118 A HA 0.980 5.283 4.320 -0.028 0.000 0.320 118 A C 0.172 177.806 177.584 0.084 0.000 1.138 118 A CA 0.048 52.055 52.037 -0.050 0.000 0.790 118 A CB 1.575 20.530 19.000 -0.074 0.000 1.206 118 A HN 1.074 nan 8.150 nan 0.000 0.470 119 G N 0.734 109.632 108.800 0.163 0.000 2.866 119 G HA2 0.502 4.445 3.960 -0.028 0.000 0.289 119 G HA3 0.502 4.445 3.960 -0.028 0.000 0.289 119 G C -1.133 173.909 174.900 0.236 0.000 1.396 119 G CA -0.780 44.480 45.100 0.266 0.000 0.848 119 G HN 0.881 nan 8.290 nan 0.000 0.515 120 N N 0.525 119.342 118.700 0.194 0.000 2.555 120 N HA 0.315 5.038 4.740 -0.028 0.000 0.244 120 N C 0.646 176.266 175.510 0.184 0.000 1.114 120 N CA -0.134 52.999 53.050 0.139 0.000 0.963 120 N CB 0.160 38.680 38.487 0.055 0.000 1.276 120 N HN 0.772 nan 8.380 nan 0.000 0.510 121 M N -0.211 119.572 119.600 0.305 0.000 7.319 121 M HA -0.304 4.159 4.480 -0.028 0.000 0.160 121 M C -1.064 175.453 176.300 0.363 0.000 0.480 121 M CA 0.854 56.365 55.300 0.352 0.000 1.311 121 M CB -0.733 31.903 32.600 0.060 0.000 0.421 121 M HN 0.694 nan 8.290 nan 0.000 0.192 122 Y N -0.978 119.345 120.300 0.039 0.000 2.634 122 Y HA 0.906 5.440 4.550 -0.028 0.000 0.340 122 Y C -1.392 174.518 175.900 0.016 0.000 1.058 122 Y CA -1.582 56.433 58.100 -0.142 0.000 1.081 122 Y CB 1.159 39.209 38.460 -0.684 0.000 1.295 122 Y HN 0.503 nan 8.280 nan 0.000 0.487 123 F N 0.832 120.743 119.950 -0.065 0.000 2.551 123 F HA 0.475 4.985 4.527 -0.028 0.000 0.316 123 F C 1.027 176.876 175.800 0.082 0.000 1.089 123 F CA -0.554 57.401 58.000 -0.076 0.000 0.915 123 F CB 2.473 41.452 39.000 -0.034 0.000 1.186 123 F HN 0.784 nan 8.300 nan 0.000 0.456 124 T N 1.386 115.439 114.554 -0.834 0.000 2.597 124 T HA -0.256 4.077 4.350 -0.028 0.000 0.267 124 T C 2.017 176.621 174.700 -0.159 0.000 1.053 124 T CA 2.980 64.841 62.100 -0.398 0.000 1.165 124 T CB -0.494 68.072 68.868 -0.503 0.000 0.863 124 T HN 0.850 nan 8.240 nan 0.000 0.427 125 T N 0.548 115.033 114.554 -0.116 0.000 2.788 125 T HA -0.145 4.188 4.350 -0.028 0.000 0.268 125 T C 2.054 176.891 174.700 0.229 0.000 1.044 125 T CA 1.872 64.030 62.100 0.097 0.000 1.139 125 T CB -1.145 67.872 68.868 0.249 0.000 0.867 125 T HN 0.444 nan 8.240 nan 0.000 0.454 126 T N 1.397 116.144 114.554 0.321 0.000 2.708 126 T HA -0.028 4.305 4.350 -0.028 0.000 0.266 126 T C 2.046 176.848 174.700 0.169 0.000 1.037 126 T CA 1.166 63.434 62.100 0.281 0.000 1.146 126 T CB -0.314 68.730 68.868 0.294 0.000 0.865 126 T HN 0.363 nan 8.240 nan 0.000 0.435 127 R N -0.353 120.184 120.500 0.062 0.000 2.073 127 R HA -0.127 4.196 4.340 -0.028 0.000 0.234 127 R C 2.334 178.587 176.300 -0.077 0.000 1.134 127 R CA 1.345 57.381 56.100 -0.105 0.000 0.952 127 R CB -0.552 29.559 30.300 -0.315 0.000 0.850 127 R HN 0.475 nan 8.270 nan 0.000 0.433 128 Y N 0.901 121.108 120.300 -0.155 0.000 2.040 128 Y HA -0.376 4.158 4.550 -0.027 0.000 0.275 128 Y C 2.422 178.210 175.900 -0.187 0.000 1.171 128 Y CA 2.314 60.286 58.100 -0.214 0.000 1.123 128 Y CB -0.450 37.812 38.460 -0.330 0.000 0.963 128 Y HN 0.247 nan 8.280 nan 0.000 0.493 129 H N -0.260 118.898 119.070 0.147 0.000 2.389 129 H HA -0.137 4.402 4.556 -0.028 0.000 0.299 129 H C 2.184 177.491 175.328 -0.035 0.000 1.081 129 H CA 1.817 57.901 56.048 0.061 0.000 1.345 129 H CB -0.300 29.526 29.762 0.106 0.000 1.393 129 H HN 0.549 nan 8.280 nan 0.000 0.520 130 Q N 0.670 120.528 119.800 0.097 0.000 1.993 130 Q HA -0.124 4.200 4.340 -0.028 0.000 0.202 130 Q C 2.348 178.313 176.000 -0.058 0.000 0.984 130 Q CA 1.451 57.278 55.803 0.041 0.000 0.837 130 Q CB 0.067 28.831 28.738 0.042 0.000 0.902 130 Q HN 0.532 nan 8.270 nan 0.000 0.423 131 E N 0.483 120.604 120.200 -0.131 0.000 2.058 131 E HA -0.253 4.080 4.350 -0.028 0.000 0.194 131 E C 1.913 178.371 176.600 -0.237 0.000 0.997 131 E CA 1.399 57.688 56.400 -0.185 0.000 0.801 131 E CB -0.109 29.460 29.700 -0.218 0.000 0.746 131 E HN 0.090 nan 8.360 nan 0.000 0.450 132 K N 1.425 121.599 120.400 -0.376 0.000 2.280 132 K HA -0.110 4.194 4.320 -0.028 0.000 0.202 132 K C 1.189 177.703 176.600 -0.145 0.000 1.047 132 K CA 1.281 57.365 56.287 -0.338 0.000 0.942 132 K CB -0.010 32.160 32.500 -0.549 0.000 0.739 132 K HN 0.006 nan 8.250 nan 0.000 0.457 133 N N -0.400 118.247 118.700 -0.089 0.000 2.322 133 N HA 0.090 4.813 4.740 -0.028 0.000 0.194 133 N C 0.363 175.847 175.510 -0.044 0.000 1.126 133 N CA 0.812 53.840 53.050 -0.037 0.000 0.845 133 N CB 1.028 39.518 38.487 0.004 0.000 0.976 133 N HN 0.514 nan 8.380 nan 0.000 0.475 134 G N 0.152 108.907 108.800 -0.075 0.000 2.201 134 G HA2 -0.211 3.733 3.960 -0.028 0.000 0.212 134 G HA3 -0.211 3.733 3.960 -0.028 0.000 0.212 134 G C 0.249 175.081 174.900 -0.113 0.000 0.994 134 G CA -0.000 45.050 45.100 -0.083 0.000 0.644 134 G HN 0.529 nan 8.290 nan 0.000 0.508 135 A N -0.056 122.701 122.820 -0.105 0.000 2.386 135 A HA 0.699 5.002 4.320 -0.028 0.000 0.248 135 A C 0.474 177.953 177.584 -0.174 0.000 1.082 135 A CA 0.448 52.402 52.037 -0.137 0.000 0.789 135 A CB 0.899 19.848 19.000 -0.085 0.000 1.025 135 A HN 1.209 nan 8.150 nan 0.000 0.490 136 V N 1.916 121.660 119.914 -0.283 0.000 2.398 136 V HA 0.350 4.454 4.120 -0.028 0.000 0.286 136 V C -0.247 175.836 176.094 -0.017 0.000 1.026 136 V CA -0.361 61.807 62.300 -0.220 0.000 0.868 136 V CB 0.741 32.279 31.823 -0.476 0.000 0.982 136 V HN 0.733 nan 8.190 nan 0.000 0.443 137 F N 6.254 126.157 119.950 -0.078 0.000 2.396 137 F HA 0.668 5.179 4.527 -0.027 0.000 0.343 137 F C -0.256 175.560 175.800 0.027 0.000 1.104 137 F CA -0.336 57.642 58.000 -0.035 0.000 1.161 137 F CB 1.156 40.108 39.000 -0.080 0.000 1.146 137 F HN 0.277 nan 8.300 nan 0.000 0.522 138 V N 5.453 124.843 119.914 -0.873 0.000 2.444 138 V HA 0.199 4.302 4.120 -0.028 0.000 0.294 138 V C -0.764 174.685 176.094 -1.075 0.000 1.022 138 V CA -0.952 60.888 62.300 -0.767 0.000 0.850 138 V CB 1.365 33.005 31.823 -0.306 0.000 0.992 138 V HN 0.690 nan 8.190 nan 0.000 0.426 139 D N 4.943 124.858 120.400 -0.808 0.000 2.336 139 D HA 0.232 4.855 4.640 -0.028 0.000 0.249 139 D C 0.679 176.919 176.300 -0.099 0.000 1.213 139 D CA -0.216 53.617 54.000 -0.279 0.000 0.870 139 D CB 0.949 41.819 40.800 0.116 0.000 1.076 139 D HN 0.644 nan 8.370 nan 0.000 0.483 140 I N 1.966 122.510 120.570 -0.044 0.000 3.816 140 I HA 0.274 4.427 4.170 -0.028 0.000 0.334 140 I C 0.213 176.348 176.117 0.030 0.000 1.551 140 I CA -0.690 60.599 61.300 -0.018 0.000 1.153 140 I CB 0.434 38.408 38.000 -0.043 0.000 1.197 140 I HN 0.007 nan 8.210 nan 0.000 0.439 141 V N 3.421 123.381 119.914 0.077 0.000 3.096 141 V HA 0.165 4.268 4.120 -0.028 0.000 0.306 141 V C 0.995 177.129 176.094 0.068 0.000 1.088 141 V CA -0.235 62.103 62.300 0.063 0.000 1.129 141 V CB 0.872 32.724 31.823 0.049 0.000 1.014 141 V HN 0.707 nan 8.190 nan 0.000 0.486 142 R N 3.598 124.120 120.500 0.037 0.000 2.756 142 R HA 0.053 4.376 4.340 -0.028 0.000 0.264 142 R C 0.295 176.654 176.300 0.098 0.000 1.026 142 R CA -0.141 55.986 56.100 0.044 0.000 1.121 142 R CB 0.046 30.359 30.300 0.022 0.000 0.999 142 R HN 0.662 nan 8.270 nan 0.000 0.449 143 D N 2.097 122.555 120.400 0.097 0.000 2.178 143 D HA -0.132 4.492 4.640 -0.028 0.000 0.201 143 D C 1.312 177.698 176.300 0.143 0.000 0.980 143 D CA 1.482 55.570 54.000 0.146 0.000 0.842 143 D CB -0.031 40.807 40.800 0.064 0.000 0.948 143 D HN 0.602 nan 8.370 nan 0.000 0.472 144 E N 1.308 121.548 120.200 0.067 0.000 2.209 144 E HA -0.096 4.237 4.350 -0.028 0.000 0.196 144 E C 2.056 178.657 176.600 0.003 0.000 0.993 144 E CA 0.999 57.419 56.400 0.034 0.000 0.819 144 E CB -0.388 29.320 29.700 0.014 0.000 0.745 144 E HN 0.258 nan 8.360 nan 0.000 0.477 145 A N 1.058 123.854 122.820 -0.040 0.000 1.978 145 A HA -0.237 4.067 4.320 -0.028 0.000 0.220 145 A C 1.666 179.121 177.584 -0.216 0.000 1.170 145 A CA 1.534 53.478 52.037 -0.155 0.000 0.636 145 A CB -0.676 18.177 19.000 -0.244 0.000 0.810 145 A HN 0.333 nan 8.150 nan 0.000 0.448 146 H N -0.799 118.256 119.070 -0.024 0.000 2.529 146 H HA -0.019 4.520 4.556 -0.028 0.000 0.277 146 H C -0.118 175.193 175.328 -0.028 0.000 0.999 146 H CA 0.836 56.870 56.048 -0.023 0.000 1.256 146 H CB 0.044 29.804 29.762 -0.004 0.000 1.402 146 H HN 0.415 nan 8.280 nan 0.000 0.566 147 D N 0.685 121.128 120.400 0.072 0.000 2.339 147 D HA 0.167 4.790 4.640 -0.028 0.000 0.241 147 D C 0.865 177.158 176.300 -0.012 0.000 1.183 147 D CA -0.135 53.884 54.000 0.030 0.000 0.859 147 D CB 1.003 41.818 40.800 0.025 0.000 1.067 147 D HN 0.151 nan 8.370 nan 0.000 0.484 148 A N 2.895 125.704 122.820 -0.019 0.000 2.206 148 A HA 0.176 4.480 4.320 -0.028 0.000 0.211 148 A C 1.683 179.244 177.584 -0.038 0.000 1.158 148 A CA 0.907 52.914 52.037 -0.050 0.000 0.761 148 A CB 0.168 19.134 19.000 -0.056 0.000 0.801 148 A HN 0.583 nan 8.150 nan 0.000 0.473 149 G N -1.239 107.549 108.800 -0.020 0.000 2.939 149 G HA2 0.342 4.285 3.960 -0.028 0.000 0.216 149 G HA3 0.342 4.285 3.960 -0.028 0.000 0.216 149 G C 0.335 175.225 174.900 -0.016 0.000 1.125 149 G CA -0.123 44.968 45.100 -0.016 0.000 0.766 149 G HN 0.374 nan 8.290 nan 0.000 0.541 150 L N 1.810 123.023 121.223 -0.017 0.000 2.562 150 L HA 0.283 4.607 4.340 -0.028 0.000 0.271 150 L C -0.047 176.808 176.870 -0.025 0.000 1.167 150 L CA -0.528 54.303 54.840 -0.015 0.000 0.917 150 L CB -0.231 41.822 42.059 -0.010 0.000 1.187 150 L HN 0.098 nan 8.230 nan 0.000 0.482 151 N N 4.750 123.438 118.700 -0.020 0.000 2.719 151 N HA 0.438 5.161 4.740 -0.028 0.000 0.243 151 N C -0.802 174.694 175.510 -0.023 0.000 1.104 151 N CA -0.491 52.544 53.050 -0.025 0.000 0.981 151 N CB -0.026 38.452 38.487 -0.015 0.000 1.290 151 N HN 0.603 nan 8.380 nan 0.000 0.513 152 I N -0.252 120.298 120.570 -0.034 0.000 2.957 152 I HA 0.777 4.931 4.170 -0.028 0.000 0.310 152 I C 0.063 176.145 176.117 -0.059 0.000 1.063 152 I CA -1.464 59.822 61.300 -0.025 0.000 1.033 152 I CB 1.527 39.524 38.000 -0.005 0.000 1.230 152 I HN 0.138 nan 8.210 nan 0.000 0.447 153 A N 2.245 125.040 122.820 -0.042 0.000 2.286 153 A HA 0.727 5.031 4.320 -0.028 0.000 0.286 153 A C -0.333 177.220 177.584 -0.051 0.000 1.097 153 A CA -0.444 51.510 52.037 -0.139 0.000 0.821 153 A CB -0.399 18.562 19.000 -0.066 0.000 1.076 153 A HN 0.851 nan 8.150 nan 0.000 0.490 154 F N -0.673 119.216 119.950 -0.103 0.000 2.943 154 F HA -0.196 4.314 4.527 -0.028 0.000 0.258 154 F C 1.333 177.069 175.800 -0.106 0.000 0.995 154 F CA 1.201 59.133 58.000 -0.113 0.000 0.896 154 F CB -1.379 37.578 39.000 -0.072 0.000 0.821 154 F HN 0.809 nan 8.300 nan 0.000 0.828 155 K N 0.440 120.805 120.400 -0.059 0.000 2.504 155 K HA 0.083 4.386 4.320 -0.028 0.000 0.195 155 K C 2.001 178.564 176.600 -0.061 0.000 1.036 155 K CA 0.990 57.240 56.287 -0.062 0.000 0.984 155 K CB -0.179 32.252 32.500 -0.116 0.000 0.788 155 K HN 0.564 nan 8.250 nan 0.000 0.488 156 G N 0.053 108.824 108.800 -0.050 0.000 3.088 156 G HA2 -0.031 3.912 3.960 -0.028 0.000 0.217 156 G HA3 -0.031 3.912 3.960 -0.028 0.000 0.217 156 G C -0.419 174.467 174.900 -0.022 0.000 1.159 156 G CA -0.338 44.731 45.100 -0.052 0.000 0.760 156 G HN 0.188 nan 8.290 nan 0.000 0.550 157 D N 0.383 120.785 120.400 0.003 0.000 2.400 157 D HA 0.157 4.780 4.640 -0.028 0.000 0.238 157 D C 0.661 176.956 176.300 -0.008 0.000 1.157 157 D CA 0.118 54.114 54.000 -0.007 0.000 0.889 157 D CB 1.367 42.167 40.800 -0.002 0.000 1.199 157 D HN 0.042 nan 8.370 nan 0.000 0.436 158 I N 1.217 121.780 120.570 -0.013 0.000 2.519 158 I HA -0.006 4.147 4.170 -0.028 0.000 0.287 158 I C 0.802 176.914 176.117 -0.007 0.000 1.047 158 I CA -0.323 60.976 61.300 -0.002 0.000 1.381 158 I CB 0.752 38.753 38.000 0.001 0.000 1.417 158 I HN 0.169 nan 8.210 nan 0.000 0.540 159 D N 6.354 126.753 120.400 -0.002 0.000 2.346 159 D HA 0.017 4.640 4.640 -0.028 0.000 0.260 159 D C 0.951 177.241 176.300 -0.018 0.000 1.252 159 D CA -0.113 53.883 54.000 -0.007 0.000 0.895 159 D CB 1.103 41.901 40.800 -0.003 0.000 1.097 159 D HN 0.389 nan 8.370 nan 0.000 0.489 160 L N 4.136 125.346 121.223 -0.021 0.000 2.141 160 L HA -0.149 4.175 4.340 -0.028 0.000 0.209 160 L C 2.099 178.951 176.870 -0.030 0.000 1.094 160 L CA 1.319 56.144 54.840 -0.025 0.000 0.763 160 L CB -0.369 41.675 42.059 -0.025 0.000 0.908 160 L HN 0.423 nan 8.230 nan 0.000 0.437 161 K N -0.002 120.382 120.400 -0.027 0.000 2.097 161 K HA -0.160 4.143 4.320 -0.028 0.000 0.205 161 K C 2.007 178.583 176.600 -0.040 0.000 1.050 161 K CA 1.060 57.330 56.287 -0.030 0.000 0.938 161 K CB -0.013 32.474 32.500 -0.022 0.000 0.718 161 K HN 0.294 nan 8.250 nan 0.000 0.442 162 K N 0.535 120.912 120.400 -0.039 0.000 2.217 162 K HA -0.064 4.239 4.320 -0.028 0.000 0.202 162 K C 1.962 178.520 176.600 -0.070 0.000 1.051 162 K CA 0.450 56.705 56.287 -0.053 0.000 0.952 162 K CB -0.054 32.418 32.500 -0.048 0.000 0.736 162 K HN -0.021 nan 8.250 nan 0.000 0.453 163 L N 1.857 123.044 121.223 -0.061 0.000 2.017 163 L HA -0.221 4.102 4.340 -0.028 0.000 0.208 163 L C 2.457 179.265 176.870 -0.104 0.000 1.073 163 L CA 1.862 56.659 54.840 -0.072 0.000 0.745 163 L CB -0.615 41.414 42.059 -0.049 0.000 0.894 163 L HN 0.110 nan 8.230 nan 0.000 0.432 164 Q N 0.114 119.859 119.800 -0.092 0.000 2.050 164 Q HA -0.241 4.082 4.340 -0.028 0.000 0.202 164 Q C 2.152 178.084 176.000 -0.114 0.000 0.980 164 Q CA 2.482 58.221 55.803 -0.107 0.000 0.840 164 Q CB -0.214 28.488 28.738 -0.059 0.000 0.898 164 Q HN 0.682 nan 8.270 nan 0.000 0.424 165 K N -0.508 119.836 120.400 -0.093 0.000 2.097 165 K HA -0.143 4.161 4.320 -0.028 0.000 0.205 165 K C 2.031 178.556 176.600 -0.124 0.000 1.050 165 K CA 1.289 57.520 56.287 -0.093 0.000 0.938 165 K CB -0.499 31.955 32.500 -0.076 0.000 0.718 165 K HN 0.227 nan 8.250 nan 0.000 0.442 166 L N 2.081 123.218 121.223 -0.143 0.000 2.012 166 L HA -0.132 4.192 4.340 -0.028 0.000 0.210 166 L C 2.270 179.025 176.870 -0.192 0.000 1.073 166 L CA 1.509 56.238 54.840 -0.185 0.000 0.748 166 L CB -0.159 41.794 42.059 -0.178 0.000 0.891 166 L HN 0.225 nan 8.230 nan 0.000 0.431 167 I N -0.913 119.543 120.570 -0.190 0.000 2.163 167 I HA -0.258 3.895 4.170 -0.028 0.000 0.240 167 I C 2.101 178.129 176.117 -0.148 0.000 1.081 167 I CA 1.207 62.382 61.300 -0.209 0.000 1.353 167 I CB -0.901 36.860 38.000 -0.398 0.000 1.054 167 I HN 0.265 nan 8.210 nan 0.000 0.407 168 D N 1.400 121.725 120.400 -0.125 0.000 2.120 168 D HA -0.213 4.410 4.640 -0.028 0.000 0.191 168 D C 2.077 178.334 176.300 -0.073 0.000 0.994 168 D CA 1.624 55.582 54.000 -0.068 0.000 0.838 168 D CB -0.500 40.268 40.800 -0.053 0.000 0.976 168 D HN 0.414 nan 8.370 nan 0.000 0.447 169 E N -0.036 120.107 120.200 -0.095 0.000 2.085 169 E HA -0.182 4.151 4.350 -0.028 0.000 0.194 169 E C 1.900 178.427 176.600 -0.121 0.000 0.994 169 E CA 1.087 57.427 56.400 -0.101 0.000 0.801 169 E CB 0.119 29.749 29.700 -0.116 0.000 0.743 169 E HN -0.020 nan 8.360 nan 0.000 0.453 170 K N -1.038 119.261 120.400 -0.168 0.000 2.335 170 K HA 0.169 4.472 4.320 -0.028 0.000 0.195 170 K C -0.167 176.377 176.600 -0.094 0.000 1.058 170 K CA 0.683 56.852 56.287 -0.197 0.000 0.988 170 K CB 1.406 33.654 32.500 -0.420 0.000 0.880 170 K HN 0.200 nan 8.250 nan 0.000 0.513 171 G N -0.110 108.647 108.800 -0.072 0.000 3.209 171 G HA2 -0.001 3.943 3.960 -0.028 0.000 0.686 171 G HA3 -0.001 3.943 3.960 -0.028 0.000 0.686 171 G C 0.578 175.477 174.900 -0.002 0.000 1.065 171 G CA -0.255 44.836 45.100 -0.016 0.000 0.812 171 G HN 0.215 nan 8.290 nan 0.000 0.573 172 A N 1.743 124.577 122.820 0.024 0.000 1.940 172 A HA -0.026 4.277 4.320 -0.028 0.000 0.219 172 A C 2.142 179.766 177.584 0.068 0.000 1.176 172 A CA 2.341 54.406 52.037 0.047 0.000 0.631 172 A CB -0.478 18.597 19.000 0.125 0.000 0.814 172 A HN 1.182 nan 8.150 nan 0.000 0.446 173 E N 0.727 120.968 120.200 0.069 0.000 2.114 173 E HA -0.215 4.118 4.350 -0.028 0.000 0.199 173 E C 0.854 177.502 176.600 0.081 0.000 1.008 173 E CA 1.407 57.849 56.400 0.070 0.000 0.810 173 E CB -0.407 29.329 29.700 0.059 0.000 0.739 173 E HN 0.702 nan 8.360 nan 0.000 0.456 174 N N 0.518 119.271 118.700 0.089 0.000 2.270 174 N HA 0.132 4.855 4.740 -0.028 0.000 0.198 174 N C -0.072 175.543 175.510 0.175 0.000 1.117 174 N CA 0.228 53.356 53.050 0.131 0.000 0.845 174 N CB 0.750 39.333 38.487 0.160 0.000 0.980 174 N HN 0.180 nan 8.380 nan 0.000 0.486 175 I N 1.416 122.059 120.570 0.123 0.000 2.291 175 I HA 0.158 4.311 4.170 -0.028 0.000 0.290 175 I C 1.372 177.557 176.117 0.114 0.000 1.050 175 I CA -0.457 60.912 61.300 0.114 0.000 1.245 175 I CB 1.393 39.427 38.000 0.057 0.000 1.405 175 I HN -0.026 nan 8.210 nan 0.000 0.478 176 A N 7.466 130.345 122.820 0.099 0.000 1.845 176 A HA -0.077 4.226 4.320 -0.028 0.000 0.215 176 A C 0.457 178.225 177.584 0.306 0.000 1.195 176 A CA 1.705 53.835 52.037 0.154 0.000 0.616 176 A CB -0.167 18.883 19.000 0.083 0.000 0.832 176 A HN 0.758 nan 8.150 nan 0.000 0.443 177 Y N -4.578 115.832 120.300 0.184 0.000 2.713 177 Y HA 0.655 5.188 4.550 -0.028 0.000 0.335 177 Y C -1.038 174.975 175.900 0.188 0.000 1.222 177 Y CA -2.102 56.114 58.100 0.195 0.000 1.061 177 Y CB 0.491 39.150 38.460 0.332 0.000 1.314 177 Y HN -0.027 nan 8.280 nan 0.000 0.453 178 I N 2.238 123.027 120.570 0.364 0.000 2.325 178 I HA 0.174 4.327 4.170 -0.028 0.000 0.291 178 I C -0.319 176.072 176.117 0.457 0.000 1.019 178 I CA -0.508 60.955 61.300 0.271 0.000 1.302 178 I CB 0.921 39.038 38.000 0.195 0.000 1.401 178 I HN 0.870 nan 8.210 nan 0.000 0.485 179 C N 8.606 128.138 119.300 0.386 0.000 2.135 179 C HA 0.410 4.853 4.460 -0.028 0.000 0.345 179 C C 0.204 175.386 174.990 0.320 0.000 1.067 179 C CA -0.626 58.673 59.018 0.468 0.000 1.517 179 C CB -1.148 26.861 27.740 0.449 0.000 1.923 179 C HN 0.669 nan 8.230 nan 0.000 0.466 180 L N 6.228 127.634 121.223 0.305 0.000 2.260 180 L HA 0.652 4.976 4.340 -0.028 0.000 0.289 180 L C 0.388 177.248 176.870 -0.016 0.000 1.057 180 L CA 0.105 55.003 54.840 0.096 0.000 0.811 180 L CB 0.933 43.001 42.059 0.015 0.000 1.184 180 L HN 0.746 nan 8.230 nan 0.000 0.429 181 A N 5.275 128.087 122.820 -0.014 0.000 2.305 181 A HA 0.710 5.014 4.320 -0.028 0.000 0.322 181 A C -0.870 176.648 177.584 -0.111 0.000 1.187 181 A CA -0.499 51.518 52.037 -0.034 0.000 0.825 181 A CB 1.338 20.352 19.000 0.022 0.000 1.164 181 A HN 0.649 nan 8.150 nan 0.000 0.498 182 V N 1.009 120.852 119.914 -0.118 0.000 2.482 182 V HA 0.699 4.802 4.120 -0.028 0.000 0.295 182 V C 0.179 176.243 176.094 -0.049 0.000 1.026 182 V CA -0.138 62.099 62.300 -0.105 0.000 0.856 182 V CB 0.343 32.062 31.823 -0.173 0.000 1.001 182 V HN 1.074 nan 8.190 nan 0.000 0.424 183 T N 1.269 115.802 114.554 -0.035 0.000 2.771 183 T HA 0.587 4.920 4.350 -0.028 0.000 0.290 183 T C 0.133 174.804 174.700 -0.047 0.000 1.005 183 T CA -0.602 61.479 62.100 -0.032 0.000 0.944 183 T CB 1.611 70.489 68.868 0.016 0.000 1.147 183 T HN 0.610 nan 8.240 nan 0.000 0.534 184 V N 2.630 122.516 119.914 -0.046 0.000 2.339 184 V HA 0.184 4.287 4.120 -0.028 0.000 0.261 184 V C 1.522 177.612 176.094 -0.007 0.000 1.058 184 V CA -0.429 61.847 62.300 -0.040 0.000 0.897 184 V CB -0.237 31.548 31.823 -0.063 0.000 1.052 184 V HN 0.972 nan 8.190 nan 0.000 0.480 185 N N 4.874 123.589 118.700 0.025 0.000 2.043 185 N HA -0.194 4.529 4.740 -0.028 0.000 0.193 185 N C 1.609 177.158 175.510 0.065 0.000 1.037 185 N CA 1.769 54.898 53.050 0.131 0.000 0.851 185 N CB -0.115 38.465 38.487 0.155 0.000 1.027 185 N HN 0.537 nan 8.380 nan 0.000 0.422 186 L N 0.268 121.459 121.223 -0.053 0.000 2.187 186 L HA 0.082 4.405 4.340 -0.028 0.000 0.213 186 L C 1.828 178.537 176.870 -0.267 0.000 1.100 186 L CA 1.712 56.442 54.840 -0.184 0.000 0.765 186 L CB -1.085 40.812 42.059 -0.271 0.000 0.904 186 L HN 0.326 nan 8.230 nan 0.000 0.437 187 A N -1.707 120.976 122.820 -0.228 0.000 2.251 187 A HA 0.473 4.776 4.320 -0.028 0.000 0.209 187 A C 1.528 178.933 177.584 -0.298 0.000 1.187 187 A CA 0.583 52.462 52.037 -0.263 0.000 0.823 187 A CB -0.542 18.327 19.000 -0.218 0.000 0.846 187 A HN 0.705 nan 8.150 nan 0.000 0.486 188 G N -2.518 106.095 108.800 -0.310 0.000 2.143 188 G HA2 0.312 4.255 3.960 -0.028 0.000 0.175 188 G HA3 0.312 4.255 3.960 -0.028 0.000 0.175 188 G C 1.081 176.027 174.900 0.078 0.000 1.004 188 G CA 0.307 45.239 45.100 -0.281 0.000 0.671 188 G HN 2.043 nan 8.290 nan 0.000 0.512 189 G N -0.949 107.947 108.800 0.161 0.000 2.255 189 G HA2 -0.014 3.929 3.960 -0.028 0.000 0.239 189 G HA3 -0.014 3.929 3.960 -0.028 0.000 0.239 189 G C 0.008 174.909 174.900 0.002 0.000 1.083 189 G CA 0.468 45.733 45.100 0.276 0.000 0.826 189 G HN 0.962 nan 8.290 nan 0.000 0.493 190 Q N 0.040 119.774 119.800 -0.110 0.000 2.259 190 Q HA 0.456 4.779 4.340 -0.028 0.000 0.249 190 Q C -2.178 173.666 176.000 -0.259 0.000 0.914 190 Q CA -1.849 53.798 55.803 -0.261 0.000 0.904 190 Q CB 1.697 30.308 28.738 -0.212 0.000 1.213 190 Q HN 0.360 nan 8.270 nan 0.000 0.428 191 P HA 0.173 nan 4.420 nan 0.000 0.277 191 P C -0.569 176.752 177.300 0.034 0.000 1.240 191 P CA -0.381 62.581 63.100 -0.229 0.000 0.798 191 P CB 0.796 32.239 31.700 -0.429 0.000 0.979 192 V N 1.899 121.877 119.914 0.106 0.000 2.398 192 V HA 0.245 4.349 4.120 -0.028 0.000 0.286 192 V C 0.930 177.074 176.094 0.083 0.000 1.026 192 V CA -0.383 61.967 62.300 0.083 0.000 0.868 192 V CB 1.141 32.921 31.823 -0.072 0.000 0.982 192 V HN 0.735 nan 8.190 nan 0.000 0.443 193 S N 4.667 120.278 115.700 -0.148 0.000 2.589 193 S HA 0.212 4.665 4.470 -0.028 0.000 0.265 193 S C 0.908 175.286 174.600 -0.369 0.000 1.342 193 S CA -0.162 57.608 58.200 -0.717 0.000 1.005 193 S CB 0.784 63.384 63.200 -1.000 0.000 0.909 193 S HN 0.687 nan 8.310 nan 0.000 0.555 194 M N 1.873 121.252 119.600 -0.369 0.000 2.236 194 M HA 0.182 4.646 4.480 -0.028 0.000 0.266 194 M C 2.063 178.265 176.300 -0.163 0.000 1.070 194 M CA 1.756 56.938 55.300 -0.197 0.000 1.137 194 M CB -1.241 31.253 32.600 -0.178 0.000 1.378 194 M HN 0.921 nan 8.290 nan 0.000 0.426 195 A N 0.429 123.152 122.820 -0.160 0.000 1.883 195 A HA -0.249 4.055 4.320 -0.028 0.000 0.217 195 A C 2.167 179.643 177.584 -0.181 0.000 1.186 195 A CA 2.195 54.139 52.037 -0.153 0.000 0.624 195 A CB -1.427 17.494 19.000 -0.131 0.000 0.822 195 A HN 0.752 nan 8.150 nan 0.000 0.444 196 N N -0.838 117.751 118.700 -0.185 0.000 2.069 196 N HA -0.164 4.559 4.740 -0.028 0.000 0.191 196 N C 1.902 177.332 175.510 -0.134 0.000 1.031 196 N CA 1.813 54.778 53.050 -0.141 0.000 0.852 196 N CB -0.187 38.226 38.487 -0.125 0.000 1.018 196 N HN 0.549 nan 8.380 nan 0.000 0.423 197 M N 0.238 119.747 119.600 -0.152 0.000 2.229 197 M HA -0.097 4.366 4.480 -0.028 0.000 0.264 197 M C 2.374 178.509 176.300 -0.276 0.000 1.063 197 M CA 1.004 56.242 55.300 -0.104 0.000 1.114 197 M CB -0.097 32.509 32.600 0.010 0.000 1.387 197 M HN 0.125 nan 8.290 nan 0.000 0.420 198 R N 0.214 120.385 120.500 -0.549 0.000 2.090 198 R HA -0.065 4.258 4.340 -0.028 0.000 0.228 198 R C 2.108 178.216 176.300 -0.320 0.000 1.110 198 R CA 1.365 56.994 56.100 -0.786 0.000 0.973 198 R CB -0.135 29.721 30.300 -0.739 0.000 0.869 198 R HN 0.341 nan 8.270 nan 0.000 0.440 199 A N 0.389 123.088 122.820 -0.203 0.000 1.877 199 A HA -0.105 4.199 4.320 -0.028 0.000 0.216 199 A C 2.233 179.781 177.584 -0.061 0.000 1.186 199 A CA 1.517 53.490 52.037 -0.106 0.000 0.620 199 A CB -0.651 18.298 19.000 -0.085 0.000 0.822 199 A HN 0.199 nan 8.150 nan 0.000 0.443 200 V N 0.338 120.222 119.914 -0.051 0.000 2.392 200 V HA -0.274 3.829 4.120 -0.028 0.000 0.249 200 V C 2.702 178.816 176.094 0.034 0.000 1.059 200 V CA 2.487 64.789 62.300 0.003 0.000 1.051 200 V CB -0.868 30.972 31.823 0.028 0.000 0.658 200 V HN 0.725 nan 8.190 nan 0.000 0.455 201 R N 0.675 121.193 120.500 0.030 0.000 2.090 201 R HA -0.135 4.189 4.340 -0.028 0.000 0.228 201 R C 2.030 178.362 176.300 0.055 0.000 1.110 201 R CA 1.754 57.898 56.100 0.073 0.000 0.973 201 R CB -0.376 30.009 30.300 0.143 0.000 0.869 201 R HN 0.606 nan 8.270 nan 0.000 0.440 202 E N -0.080 120.132 120.200 0.020 0.000 2.072 202 E HA -0.140 4.193 4.350 -0.028 0.000 0.190 202 E C 1.789 178.419 176.600 0.050 0.000 0.982 202 E CA 1.120 57.536 56.400 0.028 0.000 0.803 202 E CB -0.161 29.541 29.700 0.003 0.000 0.755 202 E HN 0.183 nan 8.360 nan 0.000 0.453 203 L N 1.119 122.373 121.223 0.052 0.000 2.017 203 L HA -0.189 4.134 4.340 -0.028 0.000 0.208 203 L C 2.557 179.516 176.870 0.149 0.000 1.073 203 L CA 2.343 57.240 54.840 0.096 0.000 0.745 203 L CB -0.834 41.255 42.059 0.049 0.000 0.894 203 L HN 0.251 nan 8.230 nan 0.000 0.432 204 T N -3.221 111.390 114.554 0.096 0.000 2.821 204 T HA -0.075 4.258 4.350 -0.028 0.000 0.267 204 T C 1.903 176.669 174.700 0.110 0.000 1.046 204 T CA 0.929 63.090 62.100 0.101 0.000 1.139 204 T CB -0.863 68.051 68.868 0.077 0.000 0.871 204 T HN 0.346 nan 8.240 nan 0.000 0.454 205 A N 2.305 125.175 122.820 0.084 0.000 1.883 205 A HA 0.249 4.552 4.320 -0.028 0.000 0.217 205 A C 2.906 180.522 177.584 0.054 0.000 1.186 205 A CA 2.197 54.271 52.037 0.062 0.000 0.624 205 A CB -1.588 17.442 19.000 0.050 0.000 0.822 205 A HN 0.786 nan 8.150 nan 0.000 0.444 206 A N -0.828 122.023 122.820 0.052 0.000 1.903 206 A HA -0.260 4.043 4.320 -0.028 0.000 0.219 206 A C 1.825 179.348 177.584 -0.102 0.000 1.191 206 A CA 1.734 53.753 52.037 -0.029 0.000 0.638 206 A CB -1.035 17.943 19.000 -0.037 0.000 0.823 206 A HN 0.728 nan 8.150 nan 0.000 0.451 207 H N -1.236 117.842 119.070 0.014 0.000 2.538 207 H HA 0.285 4.824 4.556 -0.028 0.000 0.286 207 H C 1.530 176.871 175.328 0.022 0.000 1.035 207 H CA 0.341 56.399 56.048 0.016 0.000 1.169 207 H CB -0.335 29.435 29.762 0.013 0.000 1.417 207 H HN 0.703 nan 8.280 nan 0.000 0.567 208 G N 1.757 110.617 108.800 0.100 0.000 2.187 208 G HA2 -0.301 3.643 3.960 -0.028 0.000 0.261 208 G HA3 -0.301 3.643 3.960 -0.028 0.000 0.261 208 G C 0.230 175.182 174.900 0.085 0.000 1.000 208 G CA 0.224 45.370 45.100 0.076 0.000 0.718 208 G HN 0.385 nan 8.290 nan 0.000 0.519 209 I N -0.092 120.537 120.570 0.098 0.000 2.396 209 I HA 0.351 4.504 4.170 -0.028 0.000 0.292 209 I C 0.752 176.907 176.117 0.063 0.000 0.999 209 I CA -0.641 60.714 61.300 0.091 0.000 1.310 209 I CB 1.333 39.388 38.000 0.090 0.000 1.404 209 I HN -0.064 nan 8.210 nan 0.000 0.496 210 K N 4.076 124.512 120.400 0.060 0.000 2.144 210 K HA 0.575 4.878 4.320 -0.028 0.000 0.270 210 K C -1.133 175.446 176.600 -0.035 0.000 1.005 210 K CA -0.452 55.802 56.287 -0.055 0.000 0.932 210 K CB 1.494 33.914 32.500 -0.133 0.000 1.021 210 K HN 0.319 nan 8.250 nan 0.000 0.462 211 V N 4.104 123.899 119.914 -0.199 0.000 2.483 211 V HA 0.430 4.533 4.120 -0.028 0.000 0.297 211 V C -1.141 174.811 176.094 -0.236 0.000 1.027 211 V CA -0.865 61.412 62.300 -0.039 0.000 0.855 211 V CB 0.844 32.736 31.823 0.115 0.000 0.995 211 V HN 0.538 nan 8.190 nan 0.000 0.424 212 F N 3.653 123.738 119.950 0.224 0.000 2.493 212 F HA 0.642 5.153 4.527 -0.028 0.000 0.329 212 F C -0.371 175.639 175.800 0.350 0.000 1.126 212 F CA -0.880 57.194 58.000 0.122 0.000 0.937 212 F CB 1.634 40.539 39.000 -0.159 0.000 1.146 212 F HN 0.338 nan 8.300 nan 0.000 0.442 213 Y N 1.598 122.098 120.300 0.333 0.000 2.304 213 Y HA 0.168 4.701 4.550 -0.028 0.000 0.328 213 Y C 0.464 176.494 175.900 0.216 0.000 1.123 213 Y CA -1.424 56.839 58.100 0.271 0.000 1.218 213 Y CB 0.690 39.340 38.460 0.317 0.000 1.207 213 Y HN 0.425 nan 8.280 nan 0.000 0.495 214 D N 2.934 123.510 120.400 0.293 0.000 2.494 214 D HA 0.294 4.918 4.640 -0.028 0.000 0.217 214 D C 0.138 176.510 176.300 0.121 0.000 1.153 214 D CA -0.001 54.093 54.000 0.157 0.000 0.954 214 D CB 0.283 41.144 40.800 0.103 0.000 1.034 214 D HN 0.594 nan 8.370 nan 0.000 0.518 215 A N 3.007 125.941 122.820 0.189 0.000 2.532 215 A HA 0.072 4.376 4.320 -0.028 0.000 0.273 215 A C 1.893 179.547 177.584 0.118 0.000 1.342 215 A CA 0.241 52.414 52.037 0.227 0.000 0.929 215 A CB -0.555 18.761 19.000 0.526 0.000 1.051 215 A HN 0.544 nan 8.150 nan 0.000 0.521 216 T N -1.328 113.221 114.554 -0.008 0.000 2.737 216 T HA -0.178 4.155 4.350 -0.028 0.000 0.269 216 T C 1.186 175.872 174.700 -0.024 0.000 1.040 216 T CA 1.437 63.496 62.100 -0.068 0.000 1.142 216 T CB -0.280 68.475 68.868 -0.188 0.000 0.861 216 T HN 0.495 nan 8.240 nan 0.000 0.456 217 R N 0.629 121.115 120.500 -0.023 0.000 3.135 217 R HA 0.350 4.674 4.340 -0.028 0.000 0.343 217 R C 1.712 178.061 176.300 0.082 0.000 1.227 217 R CA 0.042 56.151 56.100 0.015 0.000 1.227 217 R CB -0.267 29.994 30.300 -0.065 0.000 1.436 217 R HN 0.645 nan 8.270 nan 0.000 0.595 218 C N -2.636 116.744 119.300 0.132 0.000 2.446 218 C HA 0.047 4.490 4.460 -0.028 0.000 0.279 218 C C 2.025 177.109 174.990 0.158 0.000 1.366 218 C CA -0.137 58.958 59.018 0.128 0.000 1.763 218 C CB -0.626 27.240 27.740 0.210 0.000 1.929 218 C HN 0.270 nan 8.230 nan 0.000 0.509 219 V N 1.216 121.256 119.914 0.209 0.000 2.649 219 V HA -0.073 4.030 4.120 -0.028 0.000 0.248 219 V C 2.619 178.829 176.094 0.194 0.000 1.054 219 V CA 1.830 64.267 62.300 0.228 0.000 1.073 219 V CB -0.714 31.274 31.823 0.276 0.000 0.699 219 V HN 0.534 nan 8.190 nan 0.000 0.463 220 E N 0.616 120.923 120.200 0.177 0.000 2.152 220 E HA -0.200 4.133 4.350 -0.028 0.000 0.192 220 E C 2.019 178.816 176.600 0.328 0.000 0.983 220 E CA 1.318 57.834 56.400 0.193 0.000 0.818 220 E CB -0.201 29.628 29.700 0.215 0.000 0.758 220 E HN 0.640 nan 8.360 nan 0.000 0.467 221 N N 0.553 119.418 118.700 0.275 0.000 2.120 221 N HA -0.159 4.564 4.740 -0.028 0.000 0.188 221 N C 1.699 177.358 175.510 0.249 0.000 1.024 221 N CA 1.425 54.647 53.050 0.285 0.000 0.852 221 N CB -0.057 38.495 38.487 0.108 0.000 1.003 221 N HN 0.148 nan 8.380 nan 0.000 0.424 222 A N -0.584 122.334 122.820 0.163 0.000 1.933 222 A HA -0.185 4.118 4.320 -0.028 0.000 0.218 222 A C 2.100 179.760 177.584 0.127 0.000 1.175 222 A CA 1.343 53.447 52.037 0.111 0.000 0.628 222 A CB -1.179 17.895 19.000 0.122 0.000 0.814 222 A HN 0.627 nan 8.150 nan 0.000 0.444 223 Y N -0.539 119.787 120.300 0.044 0.000 2.145 223 Y HA -0.227 4.307 4.550 -0.027 0.000 0.286 223 Y C 1.912 177.769 175.900 -0.071 0.000 1.145 223 Y CA 1.974 60.045 58.100 -0.049 0.000 1.148 223 Y CB -0.486 37.843 38.460 -0.219 0.000 0.981 223 Y HN 0.274 nan 8.280 nan 0.000 0.507 224 F N 0.182 120.137 119.950 0.007 0.000 2.095 224 F HA -0.276 4.234 4.527 -0.028 0.000 0.298 224 F C 2.351 178.126 175.800 -0.042 0.000 1.104 224 F CA 1.936 59.875 58.000 -0.102 0.000 1.232 224 F CB -0.851 38.090 39.000 -0.098 0.000 0.987 224 F HN 0.031 nan 8.300 nan 0.000 0.475 225 I N -0.052 120.665 120.570 0.245 0.000 2.118 225 I HA -0.386 3.767 4.170 -0.028 0.000 0.241 225 I C 2.543 178.668 176.117 0.014 0.000 1.070 225 I CA 1.740 63.106 61.300 0.110 0.000 1.327 225 I CB -0.630 37.225 38.000 -0.241 0.000 1.034 225 I HN 0.123 nan 8.210 nan 0.000 0.405 226 K N 0.921 121.285 120.400 -0.059 0.000 2.063 226 K HA -0.259 4.044 4.320 -0.028 0.000 0.208 226 K C 2.156 178.695 176.600 -0.100 0.000 1.048 226 K CA 1.831 58.101 56.287 -0.029 0.000 0.928 226 K CB -0.084 32.403 32.500 -0.022 0.000 0.713 226 K HN 0.307 nan 8.250 nan 0.000 0.442 227 E N -0.160 119.840 120.200 -0.333 0.000 2.107 227 E HA -0.183 4.150 4.350 -0.028 0.000 0.191 227 E C 1.531 178.110 176.600 -0.035 0.000 0.982 227 E CA 1.223 57.451 56.400 -0.287 0.000 0.809 227 E CB 0.282 29.648 29.700 -0.556 0.000 0.756 227 E HN 0.391 nan 8.360 nan 0.000 0.459 228 Q N -0.692 119.157 119.800 0.081 0.000 2.245 228 Q HA 0.156 4.479 4.340 -0.028 0.000 0.250 228 Q C -0.201 176.002 176.000 0.339 0.000 0.830 228 Q CA -0.171 55.749 55.803 0.193 0.000 0.950 228 Q CB 1.129 29.945 28.738 0.128 0.000 1.124 228 Q HN 0.052 nan 8.270 nan 0.000 0.502 229 E N 1.988 122.412 120.200 0.373 0.000 2.229 229 E HA 0.035 4.368 4.350 -0.028 0.000 0.283 229 E C -0.476 176.299 176.600 0.291 0.000 1.030 229 E CA -0.289 56.292 56.400 0.301 0.000 0.836 229 E CB 0.766 30.583 29.700 0.196 0.000 1.068 229 E HN -0.036 nan 8.360 nan 0.000 0.401 230 Q N 2.453 122.353 119.800 0.168 0.000 2.315 230 Q HA -0.024 4.299 4.340 -0.028 0.000 0.289 230 Q C 0.538 176.546 176.000 0.013 0.000 1.044 230 Q CA 1.601 57.453 55.803 0.081 0.000 0.920 230 Q CB 0.912 29.667 28.738 0.029 0.000 1.214 230 Q HN 0.909 nan 8.270 nan 0.000 0.392 231 G N 3.755 112.508 108.800 -0.078 0.000 2.232 231 G HA2 -0.257 3.687 3.960 -0.028 0.000 0.226 231 G HA3 -0.257 3.687 3.960 -0.028 0.000 0.226 231 G C 0.149 174.758 174.900 -0.486 0.000 0.996 231 G CA 0.115 45.030 45.100 -0.308 0.000 0.626 231 G HN 0.571 nan 8.290 nan 0.000 0.509 232 F N 2.192 122.142 119.950 -0.000 0.000 2.647 232 F HA 0.273 4.784 4.527 -0.028 0.000 0.300 232 F C 2.070 177.861 175.800 -0.014 0.000 1.106 232 F CA 0.456 58.458 58.000 0.002 0.000 1.313 232 F CB 0.489 39.499 39.000 0.017 0.000 1.007 232 F HN 0.270 nan 8.300 nan 0.000 0.536 233 E N 0.384 120.626 120.200 0.069 0.000 2.152 233 E HA -0.168 4.166 4.350 -0.028 0.000 0.192 233 E C 1.099 177.695 176.600 -0.007 0.000 0.983 233 E CA 1.117 57.531 56.400 0.024 0.000 0.818 233 E CB -0.580 29.122 29.700 0.003 0.000 0.758 233 E HN 0.455 nan 8.360 nan 0.000 0.467 234 N N 1.253 119.946 118.700 -0.011 0.000 2.270 234 N HA -0.019 4.704 4.740 -0.028 0.000 0.198 234 N C -0.044 175.470 175.510 0.007 0.000 1.117 234 N CA -0.048 52.991 53.050 -0.018 0.000 0.845 234 N CB 0.234 38.704 38.487 -0.029 0.000 0.980 234 N HN -0.118 nan 8.380 nan 0.000 0.486 235 K N 0.955 121.386 120.400 0.052 0.000 2.098 235 K HA 0.248 4.552 4.320 -0.028 0.000 0.261 235 K C 0.403 177.056 176.600 0.088 0.000 0.987 235 K CA -0.446 55.901 56.287 0.100 0.000 0.916 235 K CB 1.568 34.202 32.500 0.223 0.000 1.039 235 K HN 0.274 nan 8.250 nan 0.000 0.455 236 S N 1.305 117.061 115.700 0.094 0.000 2.672 236 S HA 0.277 4.730 4.470 -0.028 0.000 0.276 236 S C 1.526 176.217 174.600 0.152 0.000 1.207 236 S CA -0.790 57.473 58.200 0.104 0.000 1.002 236 S CB 0.589 63.846 63.200 0.095 0.000 0.998 236 S HN 0.420 nan 8.310 nan 0.000 0.542 237 I N 1.245 121.933 120.570 0.195 0.000 2.208 237 I HA -0.177 3.976 4.170 -0.028 0.000 0.245 237 I C 2.868 179.108 176.117 0.206 0.000 1.097 237 I CA 1.953 63.387 61.300 0.223 0.000 1.363 237 I CB -2.098 36.071 38.000 0.282 0.000 1.051 237 I HN 0.886 nan 8.210 nan 0.000 0.413 238 A N 0.602 123.539 122.820 0.195 0.000 1.933 238 A HA -0.205 4.098 4.320 -0.028 0.000 0.218 238 A C 2.212 179.907 177.584 0.186 0.000 1.175 238 A CA 1.510 53.664 52.037 0.196 0.000 0.628 238 A CB -0.553 18.541 19.000 0.156 0.000 0.814 238 A HN 0.516 nan 8.150 nan 0.000 0.444 239 E N -0.215 120.073 120.200 0.147 0.000 2.051 239 E HA -0.168 4.165 4.350 -0.028 0.000 0.192 239 E C 1.913 178.620 176.600 0.179 0.000 0.991 239 E CA 1.340 57.825 56.400 0.143 0.000 0.799 239 E CB -0.362 29.409 29.700 0.119 0.000 0.748 239 E HN 0.713 nan 8.360 nan 0.000 0.449 240 I N 0.971 121.641 120.570 0.166 0.000 2.226 240 I HA -0.244 3.910 4.170 -0.028 0.000 0.245 240 I C 2.435 178.600 176.117 0.080 0.000 1.100 240 I CA 0.774 62.140 61.300 0.109 0.000 1.374 240 I CB -0.233 37.789 38.000 0.036 0.000 1.057 240 I HN -0.031 nan 8.210 nan 0.000 0.413 241 V N 0.274 120.273 119.914 0.141 0.000 2.343 241 V HA -0.329 3.774 4.120 -0.028 0.000 0.247 241 V C 2.461 178.662 176.094 0.179 0.000 1.051 241 V CA 2.297 64.687 62.300 0.150 0.000 1.036 241 V CB -0.839 31.166 31.823 0.302 0.000 0.654 241 V HN 0.492 nan 8.190 nan 0.000 0.451 242 H N -0.314 118.833 119.070 0.129 0.000 2.428 242 H HA -0.100 4.439 4.556 -0.028 0.000 0.296 242 H C 2.362 177.667 175.328 -0.038 0.000 1.062 242 H CA 1.756 57.855 56.048 0.087 0.000 1.350 242 H CB 0.218 30.023 29.762 0.073 0.000 1.403 242 H HN 0.457 nan 8.280 nan 0.000 0.533 243 E N 0.031 120.273 120.200 0.071 0.000 2.072 243 E HA -0.180 4.154 4.350 -0.028 0.000 0.191 243 E C 2.089 178.553 176.600 -0.228 0.000 0.985 243 E CA 1.031 57.389 56.400 -0.071 0.000 0.801 243 E CB 0.022 29.787 29.700 0.108 0.000 0.750 243 E HN 0.539 nan 8.360 nan 0.000 0.452 244 M N -0.305 119.218 119.600 -0.130 0.000 2.082 244 M HA -0.207 4.256 4.480 -0.028 0.000 0.258 244 M C 1.873 178.000 176.300 -0.288 0.000 1.069 244 M CA 1.637 56.843 55.300 -0.158 0.000 1.102 244 M CB -0.288 32.091 32.600 -0.369 0.000 1.336 244 M HN 0.115 nan 8.290 nan 0.000 0.404 245 F N -0.123 119.682 119.950 -0.242 0.000 2.558 245 F HA -0.075 4.435 4.527 -0.028 0.000 0.298 245 F C 2.779 178.202 175.800 -0.629 0.000 1.119 245 F CA 1.119 58.830 58.000 -0.481 0.000 1.451 245 F CB -0.842 37.720 39.000 -0.730 0.000 1.091 245 F HN 0.244 nan 8.300 nan 0.000 0.563 246 S N -0.714 114.677 115.700 -0.516 0.000 2.419 246 S HA -0.233 4.221 4.470 -0.028 0.000 0.233 246 S C 1.261 175.550 174.600 -0.518 0.000 1.016 246 S CA 0.925 58.784 58.200 -0.568 0.000 0.974 246 S CB -1.027 61.806 63.200 -0.610 0.000 0.786 246 S HN 0.415 nan 8.310 nan 0.000 0.492 247 Y N 2.462 122.700 120.300 -0.103 0.000 2.496 247 Y HA 0.690 5.223 4.550 -0.028 0.000 0.313 247 Y C 0.834 176.657 175.900 -0.128 0.000 1.184 247 Y CA -0.641 57.431 58.100 -0.046 0.000 1.275 247 Y CB -0.857 37.639 38.460 0.058 0.000 1.103 247 Y HN 0.457 nan 8.280 nan 0.000 0.513 248 A N -0.608 122.097 122.820 -0.192 0.000 2.498 248 A HA 0.495 4.799 4.320 -0.028 0.000 0.298 248 A C 0.189 177.758 177.584 -0.026 0.000 1.075 248 A CA -0.692 51.175 52.037 -0.283 0.000 0.714 248 A CB 1.201 19.719 19.000 -0.803 0.000 1.299 248 A HN 0.206 nan 8.150 nan 0.000 0.407 249 D N 0.488 120.809 120.400 -0.133 0.000 2.305 249 D HA 0.285 4.908 4.640 -0.028 0.000 0.206 249 D C 0.881 177.199 176.300 0.030 0.000 0.974 249 D CA 1.650 55.584 54.000 -0.111 0.000 0.871 249 D CB 0.815 41.392 40.800 -0.371 0.000 0.947 249 D HN 0.826 nan 8.370 nan 0.000 0.516 250 G N -0.206 108.573 108.800 -0.036 0.000 2.428 250 G HA2 0.447 4.390 3.960 -0.028 0.000 0.304 250 G HA3 0.447 4.390 3.960 -0.028 0.000 0.304 250 G C -1.620 173.113 174.900 -0.278 0.000 1.303 250 G CA -0.138 44.723 45.100 -0.398 0.000 0.825 250 G HN 0.302 nan 8.290 nan 0.000 0.484 251 C N -1.419 117.671 119.300 -0.350 0.000 3.303 251 C HA 0.861 5.305 4.460 -0.028 0.000 0.340 251 C C -0.115 174.846 174.990 -0.049 0.000 1.274 251 C CA -0.041 58.970 59.018 -0.012 0.000 1.234 251 C CB 1.108 28.947 27.740 0.165 0.000 1.532 251 C HN 1.639 nan 8.230 nan 0.000 0.483 252 T N 0.388 114.941 114.554 -0.002 0.000 2.795 252 T HA 0.652 4.985 4.350 -0.028 0.000 0.282 252 T C -0.634 174.010 174.700 -0.092 0.000 0.980 252 T CA -0.198 61.858 62.100 -0.073 0.000 1.012 252 T CB 1.329 70.147 68.868 -0.084 0.000 0.936 252 T HN 1.292 nan 8.240 nan 0.000 0.457 253 M N 2.940 122.371 119.600 -0.280 0.000 2.465 253 M HA 0.615 5.078 4.480 -0.028 0.000 0.316 253 M C -0.526 175.502 176.300 -0.453 0.000 1.121 253 M CA -0.700 54.358 55.300 -0.404 0.000 0.934 253 M CB 2.391 34.504 32.600 -0.812 0.000 1.692 253 M HN 0.714 nan 8.290 nan 0.000 0.444 254 S N 2.895 118.420 115.700 -0.292 0.000 2.594 254 S HA 0.552 5.005 4.470 -0.028 0.000 0.322 254 S C 0.977 175.464 174.600 -0.189 0.000 1.085 254 S CA -0.157 57.899 58.200 -0.241 0.000 1.116 254 S CB 0.339 63.432 63.200 -0.178 0.000 0.979 254 S HN 1.027 nan 8.310 nan 0.000 0.465 255 G N 4.542 113.221 108.800 -0.201 0.000 2.475 255 G HA2 -0.134 3.809 3.960 -0.028 0.000 0.220 255 G HA3 -0.134 3.809 3.960 -0.028 0.000 0.220 255 G C 0.714 175.579 174.900 -0.058 0.000 1.125 255 G CA 0.615 45.654 45.100 -0.103 0.000 0.755 255 G HN 0.678 nan 8.290 nan 0.000 0.565 259 C N 1.020 120.355 119.300 0.059 0.000 2.626 259 C HA 0.288 4.731 4.460 -0.028 0.000 0.266 259 C C 1.525 176.501 174.990 -0.023 0.000 1.317 259 C CA 0.007 59.044 59.018 0.032 0.000 1.716 259 C CB -1.278 26.477 27.740 0.025 0.000 1.819 259 C HN 0.477 nan 8.230 nan 0.000 0.578 260 L N -0.140 121.069 121.223 -0.023 0.000 3.717 260 L HA -0.176 4.148 4.340 -0.028 0.000 0.411 260 L C 0.125 176.943 176.870 -0.087 0.000 1.233 260 L CA 0.069 54.869 54.840 -0.067 0.000 0.917 260 L CB -2.184 39.785 42.059 -0.150 0.000 1.902 260 L HN 0.423 nan 8.230 nan 0.000 0.894 261 V N -5.301 114.570 119.914 -0.071 0.000 3.155 261 V HA 0.475 4.578 4.120 -0.028 0.000 0.313 261 V C 0.786 176.843 176.094 -0.062 0.000 1.162 261 V CA -0.253 61.991 62.300 -0.093 0.000 1.048 261 V CB 1.927 33.695 31.823 -0.092 0.000 1.092 261 V HN 0.200 nan 8.190 nan 0.000 0.447 262 N N -0.004 118.655 118.700 -0.069 0.000 2.280 262 N HA 0.556 5.279 4.740 -0.028 0.000 0.192 262 N C -0.484 175.020 175.510 -0.010 0.000 1.109 262 N CA 0.264 53.296 53.050 -0.030 0.000 0.855 262 N CB 0.816 39.286 38.487 -0.027 0.000 0.974 262 N HN 0.664 nan 8.380 nan 0.000 0.482 263 I N -1.292 119.267 120.570 -0.019 0.000 2.768 263 I HA 0.476 4.629 4.170 -0.028 0.000 0.298 263 I C -1.486 174.628 176.117 -0.005 0.000 1.672 263 I CA 0.035 61.340 61.300 0.008 0.000 0.962 263 I CB 1.548 39.568 38.000 0.032 0.000 1.409 263 I HN 0.053 nan 8.210 nan 0.000 0.549 264 G N 2.682 111.485 108.800 0.005 0.000 2.592 264 G HA2 0.597 4.540 3.960 -0.028 0.000 0.685 264 G HA3 0.597 4.540 3.960 -0.028 0.000 0.685 264 G C -0.838 174.018 174.900 -0.073 0.000 1.278 264 G CA -0.164 44.934 45.100 -0.004 0.000 0.822 264 G HN 1.660 nan 8.290 nan 0.000 0.652 265 G N -0.608 108.139 108.800 -0.088 0.000 2.663 265 G HA2 1.153 5.096 3.960 -0.028 0.000 0.299 265 G HA3 1.153 5.096 3.960 -0.028 0.000 0.299 265 G C -0.945 173.878 174.900 -0.129 0.000 1.372 265 G CA 0.242 45.194 45.100 -0.246 0.000 0.781 265 G HN 2.056 nan 8.290 nan 0.000 0.491 266 F N -2.310 117.604 119.950 -0.061 0.000 2.773 266 F HA 0.801 5.310 4.527 -0.029 0.000 0.314 266 F C -1.774 173.984 175.800 -0.069 0.000 1.160 266 F CA -1.481 56.485 58.000 -0.057 0.000 0.920 266 F CB 1.642 40.609 39.000 -0.054 0.000 1.323 266 F HN 0.559 nan 8.300 nan 0.000 0.457 267 L N 1.919 123.275 121.223 0.222 0.000 2.341 267 L HA 0.817 5.141 4.340 -0.028 0.000 0.278 267 L C -1.202 175.720 176.870 0.087 0.000 1.005 267 L CA -0.288 54.594 54.840 0.071 0.000 0.818 267 L CB 1.328 43.383 42.059 -0.008 0.000 1.259 267 L HN 0.958 nan 8.230 nan 0.000 0.418 268 C N 6.278 125.542 119.300 -0.059 0.000 2.493 268 C HA 0.917 5.360 4.460 -0.028 0.000 0.326 268 C C -0.080 174.716 174.990 -0.323 0.000 1.200 268 C CA -0.863 58.024 59.018 -0.218 0.000 1.739 268 C CB 1.372 28.854 27.740 -0.430 0.000 2.300 268 C HN 0.899 nan 8.230 nan 0.000 0.500 269 M N 1.847 121.376 119.600 -0.118 0.000 2.682 269 M HA 0.449 4.912 4.480 -0.028 0.000 0.272 269 M C -1.237 175.144 176.300 0.134 0.000 1.232 269 M CA -0.125 55.190 55.300 0.025 0.000 0.849 269 M CB 1.544 34.239 32.600 0.159 0.000 1.695 269 M HN 0.565 nan 8.290 nan 0.000 0.481 270 N N 0.418 119.218 118.700 0.167 0.000 2.325 270 N HA 0.061 4.784 4.740 -0.028 0.000 0.182 270 N C -0.800 174.800 175.510 0.150 0.000 1.088 270 N CA 0.246 53.350 53.050 0.090 0.000 0.879 270 N CB 0.503 39.035 38.487 0.075 0.000 0.983 270 N HN 0.751 nan 8.380 nan 0.000 0.471 271 D N 1.396 121.927 120.400 0.218 0.000 2.358 271 D HA 0.030 4.654 4.640 -0.028 0.000 0.258 271 D C 0.577 177.076 176.300 0.332 0.000 1.223 271 D CA -0.108 54.028 54.000 0.226 0.000 0.886 271 D CB 0.789 41.699 40.800 0.183 0.000 1.120 271 D HN -0.049 nan 8.370 nan 0.000 0.482 272 D N 3.154 123.763 120.400 0.347 0.000 2.123 272 D HA -0.178 4.446 4.640 -0.028 0.000 0.196 272 D C 1.481 177.899 176.300 0.197 0.000 0.992 272 D CA 1.160 55.374 54.000 0.357 0.000 0.833 272 D CB 0.058 41.042 40.800 0.306 0.000 0.954 272 D HN 0.642 nan 8.370 nan 0.000 0.455 273 E N 0.364 120.651 120.200 0.147 0.000 2.031 273 E HA -0.167 4.167 4.350 -0.028 0.000 0.193 273 E C 2.135 178.782 176.600 0.078 0.000 0.994 273 E CA 0.727 57.181 56.400 0.089 0.000 0.800 273 E CB -0.207 29.539 29.700 0.077 0.000 0.752 273 E HN 0.206 nan 8.360 nan 0.000 0.447 274 M N 0.357 120.028 119.600 0.117 0.000 2.108 274 M HA -0.183 4.280 4.480 -0.028 0.000 0.261 274 M C 2.121 178.477 176.300 0.092 0.000 1.066 274 M CA 1.407 56.770 55.300 0.105 0.000 1.107 274 M CB -0.095 32.594 32.600 0.149 0.000 1.356 274 M HN 0.139 nan 8.290 nan 0.000 0.406 275 F N 0.622 120.539 119.950 -0.055 0.000 2.126 275 F HA -0.205 4.305 4.527 -0.029 0.000 0.299 275 F C 2.212 177.921 175.800 -0.152 0.000 1.096 275 F CA 2.009 59.913 58.000 -0.161 0.000 1.255 275 F CB -0.793 37.921 39.000 -0.477 0.000 0.997 275 F HN 0.158 nan 8.300 nan 0.000 0.479 276 S N -0.418 115.074 115.700 -0.346 0.000 2.368 276 S HA -0.177 4.276 4.470 -0.028 0.000 0.225 276 S C 2.194 176.645 174.600 -0.247 0.000 1.030 276 S CA 1.380 59.354 58.200 -0.376 0.000 0.999 276 S CB -0.653 62.439 63.200 -0.181 0.000 0.844 276 S HN 0.418 nan 8.310 nan 0.000 0.459 277 S N 1.732 117.352 115.700 -0.133 0.000 2.383 277 S HA 0.032 4.485 4.470 -0.028 0.000 0.227 277 S C 2.284 176.822 174.600 -0.103 0.000 1.026 277 S CA 0.839 58.986 58.200 -0.089 0.000 0.981 277 S CB -0.488 62.691 63.200 -0.036 0.000 0.818 277 S HN 0.614 nan 8.310 nan 0.000 0.472 278 A N 1.797 124.548 122.820 -0.115 0.000 1.902 278 A HA -0.134 4.170 4.320 -0.028 0.000 0.217 278 A C 2.062 179.562 177.584 -0.140 0.000 1.181 278 A CA 1.429 53.410 52.037 -0.093 0.000 0.623 278 A CB -0.426 18.564 19.000 -0.016 0.000 0.818 278 A HN 0.386 nan 8.150 nan 0.000 0.443 279 K N -0.270 119.967 120.400 -0.272 0.000 2.063 279 K HA -0.202 4.101 4.320 -0.028 0.000 0.208 279 K C 1.981 178.476 176.600 -0.175 0.000 1.048 279 K CA 1.822 57.940 56.287 -0.281 0.000 0.928 279 K CB -0.199 32.029 32.500 -0.453 0.000 0.713 279 K HN 0.779 nan 8.250 nan 0.000 0.442 280 E N 0.620 120.733 120.200 -0.145 0.000 2.072 280 E HA -0.191 4.142 4.350 -0.028 0.000 0.191 280 E C 1.944 178.514 176.600 -0.051 0.000 0.985 280 E CA 0.738 57.084 56.400 -0.090 0.000 0.801 280 E CB -0.174 29.482 29.700 -0.074 0.000 0.750 280 E HN 0.076 nan 8.360 nan 0.000 0.452 281 L N 1.124 122.331 121.223 -0.027 0.000 2.217 281 L HA -0.045 4.278 4.340 -0.028 0.000 0.211 281 L C 2.229 179.144 176.870 0.076 0.000 1.107 281 L CA 0.935 55.805 54.840 0.050 0.000 0.783 281 L CB -0.054 42.035 42.059 0.051 0.000 0.919 281 L HN 0.054 nan 8.230 nan 0.000 0.442 282 V N -0.701 119.208 119.914 -0.009 0.000 2.407 282 V HA -0.197 3.907 4.120 -0.028 0.000 0.248 282 V C 2.564 178.630 176.094 -0.047 0.000 1.055 282 V CA 1.812 64.096 62.300 -0.027 0.000 1.049 282 V CB -0.081 31.692 31.823 -0.084 0.000 0.662 282 V HN 0.470 nan 8.190 nan 0.000 0.455 283 V N -0.092 119.778 119.914 -0.073 0.000 2.626 283 V HA -0.108 3.995 4.120 -0.028 0.000 0.252 283 V C 2.302 178.359 176.094 -0.062 0.000 1.067 283 V CA 2.311 64.562 62.300 -0.081 0.000 1.081 283 V CB -0.889 30.892 31.823 -0.069 0.000 0.686 283 V HN 0.487 nan 8.190 nan 0.000 0.468 284 V N -2.320 117.548 119.914 -0.076 0.000 2.488 284 V HA -0.063 4.040 4.120 -0.028 0.000 0.246 284 V C 2.387 178.344 176.094 -0.227 0.000 1.046 284 V CA 1.678 63.863 62.300 -0.193 0.000 1.053 284 V CB -1.401 30.223 31.823 -0.332 0.000 0.679 284 V HN 0.473 nan 8.190 nan 0.000 0.458 285 Y N 0.522 120.808 120.300 -0.024 0.000 2.436 285 Y HA 0.299 4.832 4.550 -0.029 0.000 0.288 285 Y C 2.632 178.533 175.900 0.003 0.000 1.112 285 Y CA 1.156 59.252 58.100 -0.006 0.000 1.220 285 Y CB 0.331 38.786 38.460 -0.007 0.000 1.073 285 Y HN 0.256 nan 8.280 nan 0.000 0.552 286 E N -1.535 118.724 120.200 0.098 0.000 2.444 286 E HA 0.411 4.744 4.350 -0.028 0.000 0.203 286 E C 0.933 177.499 176.600 -0.057 0.000 0.847 286 E CA 0.940 57.372 56.400 0.053 0.000 1.142 286 E CB 1.055 30.779 29.700 0.041 0.000 1.125 286 E HN 0.242 nan 8.360 nan 0.000 0.521 287 G N 1.028 109.710 108.800 -0.196 0.000 2.368 287 G HA2 0.113 4.056 3.960 -0.028 0.000 0.302 287 G HA3 0.113 4.056 3.960 -0.028 0.000 0.302 287 G C -0.609 173.885 174.900 -0.676 0.000 1.329 287 G CA -0.796 44.045 45.100 -0.431 0.000 0.935 287 G HN -0.124 nan 8.290 nan 0.000 0.590 288 M N 0.821 119.889 119.600 -0.886 0.000 2.231 288 M HA 0.120 4.584 4.480 -0.028 0.000 0.299 288 M C -0.981 174.975 176.300 -0.573 0.000 1.076 288 M CA -1.220 53.753 55.300 -0.545 0.000 1.152 288 M CB 0.001 32.376 32.600 -0.376 0.000 1.414 288 M HN 0.316 nan 8.290 nan 0.000 0.439 289 P HA -0.115 nan 4.420 nan 0.000 0.219 289 P C 1.129 178.165 177.300 -0.441 0.000 1.146 289 P CA 1.579 64.506 63.100 -0.288 0.000 0.808 289 P CB -0.249 31.332 31.700 -0.199 0.000 0.779 290 S N -1.863 113.499 115.700 -0.564 0.000 2.555 290 S HA -0.103 4.350 4.470 -0.028 0.000 0.230 290 S C 1.456 175.796 174.600 -0.433 0.000 0.978 290 S CA 0.717 58.425 58.200 -0.820 0.000 0.934 290 S CB -1.152 61.765 63.200 -0.472 0.000 0.766 290 S HN 0.393 nan 8.310 nan 0.000 0.533 291 Y N -2.212 117.892 120.300 -0.325 0.000 2.472 291 Y HA 0.510 5.044 4.550 -0.027 0.000 0.283 291 Y C 1.030 176.880 175.900 -0.084 0.000 1.038 291 Y CA -0.464 57.534 58.100 -0.170 0.000 1.126 291 Y CB -0.281 38.041 38.460 -0.231 0.000 1.374 291 Y HN 0.162 nan 8.280 nan 0.000 0.576 292 G N 1.592 110.003 108.800 -0.648 0.000 2.390 292 G HA2 0.094 4.037 3.960 -0.028 0.000 0.299 292 G HA3 0.094 4.037 3.960 -0.028 0.000 0.299 292 G C 1.255 176.086 174.900 -0.115 0.000 1.002 292 G CA 1.062 45.964 45.100 -0.330 0.000 0.979 292 G HN 1.876 nan 8.290 nan 0.000 0.513 293 G N -2.028 106.733 108.800 -0.066 0.000 2.147 293 G HA2 -0.183 3.760 3.960 -0.028 0.000 0.244 293 G HA3 -0.183 3.760 3.960 -0.028 0.000 0.244 293 G C 0.201 175.235 174.900 0.224 0.000 1.005 293 G CA 0.509 45.717 45.100 0.179 0.000 0.713 293 G HN 1.338 nan 8.290 nan 0.000 0.515 294 L N 0.057 121.448 121.223 0.280 0.000 2.381 294 L HA 0.765 5.088 4.340 -0.028 0.000 0.268 294 L C 0.770 177.724 176.870 0.139 0.000 0.997 294 L CA -0.630 54.316 54.840 0.176 0.000 0.818 294 L CB 1.965 44.110 42.059 0.143 0.000 1.310 294 L HN 0.316 nan 8.230 nan 0.000 0.416 295 A N 1.788 124.642 122.820 0.056 0.000 2.371 295 A HA 0.452 4.755 4.320 -0.028 0.000 0.257 295 A C 1.219 178.806 177.584 0.006 0.000 1.089 295 A CA 0.384 52.420 52.037 -0.000 0.000 0.794 295 A CB 0.836 19.831 19.000 -0.009 0.000 1.029 295 A HN 0.986 nan 8.150 nan 0.000 0.488 296 G N 1.209 110.002 108.800 -0.011 0.000 2.513 296 G HA2 -0.334 3.609 3.960 -0.028 0.000 0.219 296 G HA3 -0.334 3.609 3.960 -0.028 0.000 0.219 296 G C 1.510 176.406 174.900 -0.007 0.000 1.160 296 G CA 1.293 46.394 45.100 0.001 0.000 0.767 296 G HN 0.985 nan 8.290 nan 0.000 0.571 297 R N 0.052 120.540 120.500 -0.020 0.000 2.152 297 R HA -0.009 4.314 4.340 -0.028 0.000 0.232 297 R C 1.625 177.881 176.300 -0.075 0.000 1.117 297 R CA 1.724 57.799 56.100 -0.041 0.000 0.981 297 R CB -0.423 29.852 30.300 -0.042 0.000 0.870 297 R HN 0.189 nan 8.270 nan 0.000 0.451 298 D N 0.882 121.248 120.400 -0.058 0.000 2.162 298 D HA -0.047 4.577 4.640 -0.028 0.000 0.203 298 D C 2.059 178.329 176.300 -0.050 0.000 0.967 298 D CA 1.256 55.218 54.000 -0.064 0.000 0.840 298 D CB -0.083 40.697 40.800 -0.034 0.000 0.972 298 D HN 0.324 nan 8.370 nan 0.000 0.482 299 M N 0.448 120.036 119.600 -0.021 0.000 2.117 299 M HA -0.164 4.299 4.480 -0.028 0.000 0.262 299 M C 2.148 178.382 176.300 -0.109 0.000 1.065 299 M CA 1.144 56.425 55.300 -0.032 0.000 1.114 299 M CB -0.099 32.514 32.600 0.021 0.000 1.361 299 M HN -0.166 nan 8.290 nan 0.000 0.408 300 E N 0.766 120.910 120.200 -0.095 0.000 2.058 300 E HA -0.149 4.185 4.350 -0.028 0.000 0.194 300 E C 1.896 178.401 176.600 -0.158 0.000 0.997 300 E CA 2.010 58.336 56.400 -0.122 0.000 0.801 300 E CB -0.248 29.434 29.700 -0.030 0.000 0.746 300 E HN 0.427 nan 8.360 nan 0.000 0.450 301 A N 0.036 122.771 122.820 -0.141 0.000 1.969 301 A HA -0.125 4.178 4.320 -0.028 0.000 0.218 301 A C 2.312 179.802 177.584 -0.157 0.000 1.169 301 A CA 1.636 53.571 52.037 -0.170 0.000 0.635 301 A CB -0.539 18.322 19.000 -0.231 0.000 0.810 301 A HN 0.401 nan 8.150 nan 0.000 0.445 302 M N -0.538 118.981 119.600 -0.135 0.000 2.132 302 M HA -0.086 4.377 4.480 -0.028 0.000 0.263 302 M C 2.316 178.531 176.300 -0.142 0.000 1.065 302 M CA 1.399 56.638 55.300 -0.101 0.000 1.122 302 M CB -0.222 32.356 32.600 -0.037 0.000 1.365 302 M HN 0.453 nan 8.290 nan 0.000 0.411 303 A N 0.728 123.401 122.820 -0.244 0.000 1.865 303 A HA -0.202 4.101 4.320 -0.028 0.000 0.217 303 A C 1.965 179.393 177.584 -0.261 0.000 1.191 303 A CA 1.952 53.761 52.037 -0.381 0.000 0.623 303 A CB -1.107 17.397 19.000 -0.827 0.000 0.826 303 A HN 0.585 nan 8.150 nan 0.000 0.444 304 I N -0.421 120.031 120.570 -0.197 0.000 2.286 304 I HA -0.184 3.969 4.170 -0.028 0.000 0.248 304 I C 2.681 178.747 176.117 -0.086 0.000 1.115 304 I CA 1.000 62.253 61.300 -0.079 0.000 1.392 304 I CB -0.641 37.331 38.000 -0.046 0.000 1.065 304 I HN 0.421 nan 8.210 nan 0.000 0.418 305 G N 1.103 109.836 108.800 -0.111 0.000 2.421 305 G HA2 -0.264 3.679 3.960 -0.028 0.000 0.216 305 G HA3 -0.264 3.679 3.960 -0.028 0.000 0.216 305 G C 1.629 176.484 174.900 -0.075 0.000 1.171 305 G CA 0.531 45.565 45.100 -0.109 0.000 0.775 305 G HN 0.216 nan 8.290 nan 0.000 0.543 306 L N 0.496 121.685 121.223 -0.057 0.000 2.012 306 L HA 0.013 4.336 4.340 -0.028 0.000 0.210 306 L C 2.805 179.685 176.870 0.016 0.000 1.073 306 L CA 2.003 56.835 54.840 -0.013 0.000 0.748 306 L CB -0.555 41.456 42.059 -0.079 0.000 0.891 306 L HN 0.186 nan 8.230 nan 0.000 0.431 307 R N -0.740 119.752 120.500 -0.012 0.000 2.096 307 R HA -0.171 4.152 4.340 -0.028 0.000 0.235 307 R C 2.202 178.516 176.300 0.022 0.000 1.127 307 R CA 1.647 57.760 56.100 0.022 0.000 0.968 307 R CB -0.117 30.195 30.300 0.022 0.000 0.861 307 R HN 0.488 nan 8.270 nan 0.000 0.440 308 E N -0.590 119.592 120.200 -0.031 0.000 2.204 308 E HA -0.140 4.193 4.350 -0.028 0.000 0.194 308 E C 1.674 178.210 176.600 -0.108 0.000 0.989 308 E CA 0.933 57.287 56.400 -0.078 0.000 0.824 308 E CB 0.047 29.643 29.700 -0.172 0.000 0.756 308 E HN 0.396 nan 8.360 nan 0.000 0.477 309 A N 0.674 123.455 122.820 -0.064 0.000 2.066 309 A HA -0.116 4.188 4.320 -0.028 0.000 0.218 309 A C 1.947 179.711 177.584 0.299 0.000 1.157 309 A CA 0.788 52.871 52.037 0.076 0.000 0.670 309 A CB -0.152 18.950 19.000 0.169 0.000 0.804 309 A HN 0.146 nan 8.150 nan 0.000 0.453 310 M N -0.315 119.415 119.600 0.216 0.000 2.557 310 M HA -0.001 4.463 4.480 -0.028 0.000 0.259 310 M C 1.088 177.542 176.300 0.257 0.000 1.086 310 M CA 0.419 55.864 55.300 0.241 0.000 1.096 310 M CB -1.275 31.444 32.600 0.198 0.000 1.424 310 M HN 0.579 nan 8.290 nan 0.000 0.488 311 Q N 0.856 120.808 119.800 0.254 0.000 2.239 311 Q HA -0.149 4.174 4.340 -0.028 0.000 0.286 311 Q C 0.772 176.952 176.000 0.300 0.000 1.102 311 Q CA 0.042 56.002 55.803 0.261 0.000 0.936 311 Q CB 0.405 29.287 28.738 0.239 0.000 1.127 311 Q HN 0.338 nan 8.270 nan 0.000 0.380 312 Y N 5.018 125.426 120.300 0.179 0.000 2.081 312 Y HA -0.327 4.207 4.550 -0.027 0.000 0.280 312 Y C 1.262 177.245 175.900 0.138 0.000 1.163 312 Y CA 2.637 60.836 58.100 0.165 0.000 1.135 312 Y CB 0.182 38.727 38.460 0.142 0.000 0.970 312 Y HN 0.778 nan 8.280 nan 0.000 0.498 313 E N -0.858 119.386 120.200 0.074 0.000 2.160 313 E HA -0.259 4.074 4.350 -0.028 0.000 0.195 313 E C 1.896 178.462 176.600 -0.056 0.000 0.991 313 E CA 1.664 58.036 56.400 -0.047 0.000 0.810 313 E CB -0.710 29.045 29.700 0.091 0.000 0.742 313 E HN 0.770 nan 8.360 nan 0.000 0.466 314 Y N 0.549 120.847 120.300 -0.003 0.000 2.109 314 Y HA -0.197 4.337 4.550 -0.027 0.000 0.285 314 Y C 2.123 178.013 175.900 -0.016 0.000 1.131 314 Y CA 1.399 59.539 58.100 0.067 0.000 1.121 314 Y CB -0.464 38.068 38.460 0.120 0.000 0.987 314 Y HN 0.075 nan 8.280 nan 0.000 0.495 315 I N 1.083 121.249 120.570 -0.672 0.000 2.315 315 I HA -0.185 3.968 4.170 -0.028 0.000 0.248 315 I C 2.489 178.117 176.117 -0.815 0.000 1.117 315 I CA 1.783 62.617 61.300 -0.778 0.000 1.404 315 I CB -0.752 37.089 38.000 -0.265 0.000 1.071 315 I HN 0.549 nan 8.210 nan 0.000 0.419 316 E N -0.289 119.401 120.200 -0.851 0.000 2.058 316 E HA -0.348 3.985 4.350 -0.028 0.000 0.194 316 E C 2.359 178.579 176.600 -0.633 0.000 0.997 316 E CA 1.594 57.391 56.400 -1.005 0.000 0.801 316 E CB -0.510 28.686 29.700 -0.841 0.000 0.746 316 E HN 0.698 nan 8.360 nan 0.000 0.450 317 H N 0.813 119.606 119.070 -0.462 0.000 2.353 317 H HA -0.108 4.431 4.556 -0.028 0.000 0.300 317 H C 2.347 177.501 175.328 -0.290 0.000 1.090 317 H CA 1.554 57.434 56.048 -0.280 0.000 1.327 317 H CB -0.071 29.564 29.762 -0.212 0.000 1.383 317 H HN 0.046 nan 8.280 nan 0.000 0.508 318 R N 1.043 121.222 120.500 -0.535 0.000 2.132 318 R HA -0.135 4.188 4.340 -0.028 0.000 0.233 318 R C 2.508 178.553 176.300 -0.426 0.000 1.125 318 R CA 1.905 57.717 56.100 -0.479 0.000 0.914 318 R CB -0.936 29.055 30.300 -0.515 0.000 0.845 318 R HN 0.305 nan 8.270 nan 0.000 0.431 319 V N 1.736 121.366 119.914 -0.473 0.000 2.324 319 V HA -0.269 3.834 4.120 -0.028 0.000 0.250 319 V C 2.392 178.325 176.094 -0.269 0.000 1.060 319 V CA 2.345 64.410 62.300 -0.392 0.000 1.042 319 V CB -0.428 30.976 31.823 -0.699 0.000 0.650 319 V HN 0.426 nan 8.190 nan 0.000 0.450 320 K N -0.580 119.638 120.400 -0.304 0.000 2.366 320 K HA -0.125 4.179 4.320 -0.028 0.000 0.198 320 K C 2.181 178.848 176.600 0.111 0.000 1.044 320 K CA 0.704 56.973 56.287 -0.030 0.000 0.973 320 K CB -0.079 32.436 32.500 0.024 0.000 0.767 320 K HN 0.547 nan 8.250 nan 0.000 0.475 321 Q N 0.963 120.663 119.800 -0.166 0.000 2.123 321 Q HA -0.113 4.210 4.340 -0.028 0.000 0.199 321 Q C 1.841 177.851 176.000 0.017 0.000 0.966 321 Q CA 1.069 56.776 55.803 -0.160 0.000 0.845 321 Q CB 0.233 28.613 28.738 -0.598 0.000 0.907 321 Q HN 0.089 nan 8.270 nan 0.000 0.439 322 V N 1.145 121.047 119.914 -0.021 0.000 2.307 322 V HA -0.251 3.852 4.120 -0.028 0.000 0.245 322 V C 2.536 178.681 176.094 0.084 0.000 1.045 322 V CA 2.175 64.491 62.300 0.026 0.000 1.024 322 V CB -0.778 31.052 31.823 0.012 0.000 0.651 322 V HN 0.396 nan 8.190 nan 0.000 0.449 323 R N -0.954 119.622 120.500 0.126 0.000 2.105 323 R HA -0.238 4.085 4.340 -0.028 0.000 0.239 323 R C 2.359 178.789 176.300 0.217 0.000 1.135 323 R CA 2.000 58.206 56.100 0.176 0.000 0.967 323 R CB -0.506 29.919 30.300 0.209 0.000 0.861 323 R HN 0.603 nan 8.270 nan 0.000 0.442 324 Y N 1.143 121.518 120.300 0.125 0.000 2.081 324 Y HA -0.315 4.219 4.550 -0.028 0.000 0.280 324 Y C 2.011 177.848 175.900 -0.105 0.000 1.163 324 Y CA 2.073 60.067 58.100 -0.178 0.000 1.135 324 Y CB -0.536 37.743 38.460 -0.301 0.000 0.970 324 Y HN 0.184 nan 8.280 nan 0.000 0.498 325 L N 0.550 121.783 121.223 0.016 0.000 2.012 325 L HA -0.053 4.270 4.340 -0.028 0.000 0.210 325 L C 2.478 179.283 176.870 -0.108 0.000 1.073 325 L CA 2.457 57.256 54.840 -0.069 0.000 0.748 325 L CB -1.460 40.612 42.059 0.022 0.000 0.891 325 L HN 0.336 nan 8.230 nan 0.000 0.431 326 G N -1.141 107.634 108.800 -0.042 0.000 2.440 326 G HA2 -0.291 3.652 3.960 -0.028 0.000 0.218 326 G HA3 -0.291 3.652 3.960 -0.028 0.000 0.218 326 G C 1.271 176.138 174.900 -0.055 0.000 1.154 326 G CA 0.928 46.010 45.100 -0.030 0.000 0.767 326 G HN 0.461 nan 8.290 nan 0.000 0.552 327 D N 0.154 120.517 120.400 -0.061 0.000 2.117 327 D HA -0.067 4.556 4.640 -0.028 0.000 0.197 327 D C 2.252 178.468 176.300 -0.141 0.000 0.987 327 D CA 1.034 54.998 54.000 -0.061 0.000 0.829 327 D CB -0.162 40.654 40.800 0.026 0.000 0.961 327 D HN 0.404 nan 8.370 nan 0.000 0.460 328 K N 0.302 120.540 120.400 -0.270 0.000 2.148 328 K HA -0.019 4.285 4.320 -0.028 0.000 0.204 328 K C 2.138 178.642 176.600 -0.159 0.000 1.050 328 K CA 0.539 56.666 56.287 -0.268 0.000 0.942 328 K CB 0.007 32.259 32.500 -0.415 0.000 0.724 328 K HN 0.082 nan 8.250 nan 0.000 0.446 329 L N 0.538 121.680 121.223 -0.134 0.000 2.109 329 L HA -0.088 4.235 4.340 -0.028 0.000 0.207 329 L C 2.608 179.408 176.870 -0.117 0.000 1.086 329 L CA 1.064 55.841 54.840 -0.106 0.000 0.760 329 L CB -0.314 41.699 42.059 -0.076 0.000 0.910 329 L HN 0.174 nan 8.230 nan 0.000 0.437 330 K N 0.488 120.830 120.400 -0.095 0.000 2.057 330 K HA -0.146 4.157 4.320 -0.028 0.000 0.206 330 K C 2.198 178.750 176.600 -0.079 0.000 1.050 330 K CA 1.173 57.410 56.287 -0.084 0.000 0.935 330 K CB -0.070 32.399 32.500 -0.052 0.000 0.715 330 K HN 0.236 nan 8.250 nan 0.000 0.439 331 A N 1.065 123.843 122.820 -0.071 0.000 1.917 331 A HA -0.172 4.131 4.320 -0.028 0.000 0.219 331 A C 2.156 179.706 177.584 -0.056 0.000 1.182 331 A CA 2.100 54.104 52.037 -0.056 0.000 0.633 331 A CB -0.707 18.258 19.000 -0.059 0.000 0.819 331 A HN 0.456 nan 8.150 nan 0.000 0.448 332 A N -2.256 120.521 122.820 -0.072 0.000 2.238 332 A HA 0.419 4.722 4.320 -0.028 0.000 0.208 332 A C 1.808 179.344 177.584 -0.079 0.000 1.177 332 A CA 1.157 53.160 52.037 -0.056 0.000 0.804 332 A CB -0.901 18.071 19.000 -0.046 0.000 0.823 332 A HN 1.957 nan 8.150 nan 0.000 0.482 333 G N -1.577 107.146 108.800 -0.129 0.000 2.176 333 G HA2 -0.217 3.726 3.960 -0.028 0.000 0.253 333 G HA3 -0.217 3.726 3.960 -0.028 0.000 0.253 333 G C 0.265 174.878 174.900 -0.478 0.000 0.979 333 G CA 0.075 45.077 45.100 -0.165 0.000 0.641 333 G HN 0.757 nan 8.290 nan 0.000 0.530 334 V N 3.106 122.648 119.914 -0.620 0.000 2.599 334 V HA 0.346 4.449 4.120 -0.028 0.000 0.300 334 V C -1.180 174.679 176.094 -0.391 0.000 1.034 334 V CA -0.349 61.454 62.300 -0.829 0.000 1.115 334 V CB 1.002 32.581 31.823 -0.406 0.000 0.934 334 V HN 0.287 nan 8.190 nan 0.000 0.485 335 P HA 0.452 nan 4.420 nan 0.000 0.287 335 P C -0.657 176.646 177.300 0.004 0.000 1.294 335 P CA -0.070 62.977 63.100 -0.088 0.000 0.776 335 P CB 0.797 32.486 31.700 -0.018 0.000 0.889 336 I N 0.055 120.626 120.570 0.003 0.000 3.206 336 I HA 0.597 4.751 4.170 -0.028 0.000 0.313 336 I C -0.498 175.640 176.117 0.034 0.000 1.103 336 I CA -1.689 59.634 61.300 0.038 0.000 0.985 336 I CB 1.846 39.860 38.000 0.023 0.000 1.240 336 I HN -0.101 nan 8.210 nan 0.000 0.464 337 V N 1.931 121.878 119.914 0.054 0.000 2.686 337 V HA 0.264 4.368 4.120 -0.028 0.000 0.295 337 V C 0.145 176.234 176.094 -0.009 0.000 1.055 337 V CA 0.013 62.310 62.300 -0.005 0.000 1.050 337 V CB 0.636 32.412 31.823 -0.078 0.000 0.984 337 V HN 0.764 nan 8.190 nan 0.000 0.482 338 E N 4.966 125.147 120.200 -0.031 0.000 2.320 338 E HA 0.484 4.817 4.350 -0.028 0.000 0.264 338 E C -2.669 173.898 176.600 -0.055 0.000 0.923 338 E CA -2.105 54.277 56.400 -0.029 0.000 0.796 338 E CB 1.990 31.677 29.700 -0.021 0.000 1.262 338 E HN 0.438 nan 8.360 nan 0.000 0.428 339 P HA -0.016 nan 4.420 nan 0.000 0.272 339 P C -0.204 177.083 177.300 -0.021 0.000 1.230 339 P CA -0.292 62.788 63.100 -0.035 0.000 0.788 339 P CB 0.439 32.110 31.700 -0.048 0.000 0.949 340 V N 2.102 122.031 119.914 0.025 0.000 2.617 340 V HA 0.129 4.233 4.120 -0.028 0.000 0.304 340 V C 1.500 177.639 176.094 0.076 0.000 1.040 340 V CA 1.213 63.547 62.300 0.056 0.000 1.149 340 V CB -0.014 31.851 31.823 0.070 0.000 0.914 340 V HN 0.820 nan 8.190 nan 0.000 0.487 341 G N 3.944 112.787 108.800 0.071 0.000 2.489 341 G HA2 0.396 4.339 3.960 -0.028 0.000 0.271 341 G HA3 0.396 4.339 3.960 -0.028 0.000 0.271 341 G C 1.121 176.188 174.900 0.278 0.000 1.427 341 G CA 0.059 45.216 45.100 0.096 0.000 1.057 341 G HN 0.967 nan 8.290 nan 0.000 0.532 342 G N -1.494 107.547 108.800 0.402 0.000 2.494 342 G HA2 0.033 3.976 3.960 -0.028 0.000 0.216 342 G HA3 0.033 3.976 3.960 -0.028 0.000 0.216 342 G C 1.201 176.274 174.900 0.288 0.000 1.140 342 G CA 1.360 46.740 45.100 0.468 0.000 0.801 342 G HN 0.756 nan 8.290 nan 0.000 0.536 343 H N -1.261 117.882 119.070 0.120 0.000 3.241 343 H HA 0.612 5.151 4.556 -0.028 0.000 0.260 343 H C 0.432 175.779 175.328 0.032 0.000 1.084 343 H CA 0.487 56.574 56.048 0.065 0.000 1.203 343 H CB 0.243 30.042 29.762 0.062 0.000 1.524 343 H HN 0.298 nan 8.280 nan 0.000 0.521 344 A N 0.846 123.387 122.820 -0.465 0.000 2.606 344 A HA 0.562 4.865 4.320 -0.028 0.000 0.293 344 A C -1.493 175.953 177.584 -0.231 0.000 1.082 344 A CA -0.541 51.253 52.037 -0.406 0.000 0.685 344 A CB 2.015 20.597 19.000 -0.697 0.000 1.284 344 A HN 0.040 nan 8.150 nan 0.000 0.408 345 V N 1.383 121.175 119.914 -0.203 0.000 2.370 345 V HA 0.467 4.571 4.120 -0.028 0.000 0.283 345 V C -1.241 174.780 176.094 -0.122 0.000 1.023 345 V CA -0.148 62.105 62.300 -0.078 0.000 0.857 345 V CB 0.722 32.513 31.823 -0.052 0.000 0.985 345 V HN 0.619 nan 8.190 nan 0.000 0.443 346 F N 5.273 125.176 119.950 -0.078 0.000 2.391 346 F HA 0.502 5.013 4.527 -0.027 0.000 0.359 346 F C 0.376 176.154 175.800 -0.037 0.000 1.122 346 F CA -0.646 57.318 58.000 -0.060 0.000 1.120 346 F CB 0.860 39.828 39.000 -0.054 0.000 1.142 346 F HN 0.213 nan 8.300 nan 0.000 0.483 347 L N 2.936 124.222 121.223 0.105 0.000 2.397 347 L HA 0.204 4.527 4.340 -0.028 0.000 0.271 347 L C 0.068 177.010 176.870 0.120 0.000 1.148 347 L CA -0.431 54.464 54.840 0.091 0.000 0.825 347 L CB 0.582 42.651 42.059 0.015 0.000 1.117 347 L HN 0.476 nan 8.230 nan 0.000 0.456 348 D N 1.874 122.355 120.400 0.134 0.000 2.428 348 D HA 0.306 4.929 4.640 -0.028 0.000 0.221 348 D C 0.646 177.044 176.300 0.164 0.000 1.123 348 D CA -0.271 53.801 54.000 0.121 0.000 0.869 348 D CB 1.718 42.573 40.800 0.091 0.000 1.032 348 D HN 0.554 nan 8.370 nan 0.000 0.506 349 A N 4.778 127.665 122.820 0.111 0.000 2.014 349 A HA -0.095 4.208 4.320 -0.028 0.000 0.218 349 A C 2.112 179.772 177.584 0.126 0.000 1.163 349 A CA 0.769 52.866 52.037 0.100 0.000 0.652 349 A CB -0.274 18.730 19.000 0.006 0.000 0.808 349 A HN 0.602 nan 8.150 nan 0.000 0.449 350 R N -0.872 119.685 120.500 0.094 0.000 2.081 350 R HA -0.103 4.220 4.340 -0.028 0.000 0.235 350 R C 2.358 178.716 176.300 0.098 0.000 1.131 350 R CA 1.262 57.405 56.100 0.071 0.000 0.960 350 R CB -0.194 30.139 30.300 0.054 0.000 0.856 350 R HN 0.279 nan 8.270 nan 0.000 0.436 351 R N -0.250 120.327 120.500 0.128 0.000 2.093 351 R HA -0.072 4.251 4.340 -0.028 0.000 0.224 351 R C 2.024 178.452 176.300 0.213 0.000 1.101 351 R CA 1.016 57.197 56.100 0.136 0.000 0.979 351 R CB -0.680 29.685 30.300 0.107 0.000 0.877 351 R HN 0.213 nan 8.270 nan 0.000 0.441 352 F N 0.405 120.433 119.950 0.129 0.000 2.095 352 F HA -0.191 4.319 4.527 -0.027 0.000 0.298 352 F C 1.092 177.008 175.800 0.194 0.000 1.104 352 F CA 1.271 59.399 58.000 0.214 0.000 1.232 352 F CB 0.087 39.180 39.000 0.155 0.000 0.987 352 F HN -0.077 nan 8.300 nan 0.000 0.475 353 C N 1.048 120.574 119.300 0.377 0.000 2.683 353 C HA 0.196 4.639 4.460 -0.028 0.000 0.371 353 C C 1.729 176.696 174.990 -0.038 0.000 1.330 353 C CA -0.919 58.183 59.018 0.141 0.000 1.664 353 C CB -1.290 26.437 27.740 -0.021 0.000 2.051 353 C HN 0.427 nan 8.230 nan 0.000 0.544 354 E N 1.266 121.539 120.200 0.123 0.000 2.204 354 E HA -0.180 4.153 4.350 -0.028 0.000 0.194 354 E C 1.928 178.560 176.600 0.054 0.000 0.989 354 E CA 1.090 57.536 56.400 0.076 0.000 0.824 354 E CB 0.050 29.806 29.700 0.093 0.000 0.756 354 E HN 0.870 nan 8.360 nan 0.000 0.477 355 H N -0.236 118.848 119.070 0.023 0.000 2.456 355 H HA -0.016 4.523 4.556 -0.028 0.000 0.296 355 H C 0.907 176.239 175.328 0.007 0.000 1.079 355 H CA 0.432 56.485 56.048 0.009 0.000 1.322 355 H CB -0.625 29.138 29.762 0.001 0.000 1.388 355 H HN 0.063 nan 8.280 nan 0.000 0.538 356 L N 2.496 123.454 121.223 -0.441 0.000 2.357 356 L HA 0.232 4.555 4.340 -0.028 0.000 0.273 356 L C 0.868 177.653 176.870 -0.140 0.000 1.080 356 L CA -0.564 54.111 54.840 -0.275 0.000 0.803 356 L CB 1.666 43.519 42.059 -0.342 0.000 1.174 356 L HN 0.197 nan 8.230 nan 0.000 0.443 357 T N -1.803 112.694 114.554 -0.096 0.000 2.874 357 T HA 0.091 4.424 4.350 -0.028 0.000 0.281 357 T C 0.651 175.309 174.700 -0.070 0.000 0.994 357 T CA -0.532 61.532 62.100 -0.060 0.000 1.015 357 T CB 1.452 70.296 68.868 -0.039 0.000 1.028 357 T HN 0.698 nan 8.240 nan 0.000 0.523 358 Q N -0.071 119.713 119.800 -0.026 0.000 2.364 358 Q HA -0.148 4.175 4.340 -0.028 0.000 0.209 358 Q C 0.908 176.902 176.000 -0.010 0.000 0.977 358 Q CA 1.714 57.519 55.803 0.003 0.000 0.885 358 Q CB -0.226 28.537 28.738 0.042 0.000 0.941 358 Q HN 0.821 nan 8.270 nan 0.000 0.464 359 D N 0.009 120.365 120.400 -0.073 0.000 2.312 359 D HA -0.099 4.524 4.640 -0.028 0.000 0.211 359 D C 0.506 176.398 176.300 -0.679 0.000 0.964 359 D CA 0.822 54.703 54.000 -0.199 0.000 0.877 359 D CB 0.217 40.979 40.800 -0.063 0.000 0.924 359 D HN 0.347 nan 8.370 nan 0.000 0.515 360 E N -0.154 119.760 120.200 -0.476 0.000 2.463 360 E HA 0.091 4.424 4.350 -0.028 0.000 0.193 360 E C -0.489 175.878 176.600 -0.387 0.000 1.041 360 E CA -0.282 55.812 56.400 -0.510 0.000 0.879 360 E CB 0.143 29.699 29.700 -0.240 0.000 0.997 360 E HN 0.068 nan 8.360 nan 0.000 0.478 361 F N -0.189 119.666 119.950 -0.158 0.000 2.695 361 F HA -0.155 4.355 4.527 -0.027 0.000 0.305 361 F C -1.790 173.890 175.800 -0.200 0.000 1.044 361 F CA -0.026 57.839 58.000 -0.225 0.000 1.049 361 F CB -1.387 37.379 39.000 -0.390 0.000 1.267 361 F HN 0.173 nan 8.300 nan 0.000 0.828 362 P HA -0.149 nan 4.420 nan 0.000 0.216 362 P C 1.614 178.889 177.300 -0.042 0.000 1.153 362 P CA 2.369 65.447 63.100 -0.037 0.000 0.848 362 P CB 0.115 31.785 31.700 -0.050 0.000 0.787 363 A N -0.033 122.767 122.820 -0.034 0.000 1.873 363 A HA -0.241 4.063 4.320 -0.028 0.000 0.215 363 A C 2.519 180.054 177.584 -0.080 0.000 1.186 363 A CA 2.075 54.080 52.037 -0.053 0.000 0.616 363 A CB -1.570 17.415 19.000 -0.026 0.000 0.823 363 A HN 0.130 nan 8.150 nan 0.000 0.442 364 Q N -0.046 119.685 119.800 -0.114 0.000 2.061 364 Q HA -0.163 4.160 4.340 -0.028 0.000 0.204 364 Q C 2.324 178.238 176.000 -0.143 0.000 0.984 364 Q CA 2.370 58.060 55.803 -0.187 0.000 0.846 364 Q CB -0.487 27.981 28.738 -0.449 0.000 0.902 364 Q HN 0.577 nan 8.270 nan 0.000 0.421 365 S N -1.032 114.601 115.700 -0.111 0.000 2.383 365 S HA -0.109 4.345 4.470 -0.028 0.000 0.227 365 S C 1.732 176.337 174.600 0.009 0.000 1.026 365 S CA 1.073 59.261 58.200 -0.021 0.000 0.981 365 S CB -0.396 62.821 63.200 0.029 0.000 0.818 365 S HN 0.449 nan 8.310 nan 0.000 0.472 366 L N 1.905 123.095 121.223 -0.054 0.000 2.046 366 L HA 0.119 4.442 4.340 -0.028 0.000 0.208 366 L C 2.487 179.304 176.870 -0.088 0.000 1.077 366 L CA 2.128 56.894 54.840 -0.123 0.000 0.747 366 L CB -1.200 40.696 42.059 -0.272 0.000 0.896 366 L HN 0.313 nan 8.230 nan 0.000 0.432 367 A N -0.472 122.306 122.820 -0.070 0.000 1.933 367 A HA -0.120 4.184 4.320 -0.028 0.000 0.218 367 A C 2.461 180.069 177.584 0.040 0.000 1.175 367 A CA 1.833 53.849 52.037 -0.035 0.000 0.628 367 A CB -1.180 17.794 19.000 -0.042 0.000 0.814 367 A HN 0.594 nan 8.150 nan 0.000 0.444 368 A N -0.475 122.391 122.820 0.077 0.000 1.883 368 A HA -0.109 4.195 4.320 -0.028 0.000 0.217 368 A C 2.464 180.181 177.584 0.223 0.000 1.186 368 A CA 2.198 54.345 52.037 0.183 0.000 0.624 368 A CB -0.967 18.188 19.000 0.257 0.000 0.822 368 A HN 0.463 nan 8.150 nan 0.000 0.444 369 S N -0.212 115.586 115.700 0.165 0.000 2.368 369 S HA -0.117 4.336 4.470 -0.028 0.000 0.225 369 S C 1.782 176.440 174.600 0.096 0.000 1.030 369 S CA 1.470 59.754 58.200 0.140 0.000 0.999 369 S CB -0.534 62.723 63.200 0.096 0.000 0.844 369 S HN 0.523 nan 8.310 nan 0.000 0.459 370 I N 0.306 120.911 120.570 0.059 0.000 2.208 370 I HA -0.243 3.910 4.170 -0.028 0.000 0.245 370 I C 2.257 178.419 176.117 0.075 0.000 1.097 370 I CA 1.489 62.814 61.300 0.041 0.000 1.363 370 I CB -0.426 37.571 38.000 -0.005 0.000 1.051 370 I HN 0.279 nan 8.210 nan 0.000 0.413 371 Y N 1.289 121.597 120.300 0.014 0.000 2.097 371 Y HA -0.256 4.277 4.550 -0.029 0.000 0.282 371 Y C 2.466 178.393 175.900 0.046 0.000 1.152 371 Y CA 1.787 59.900 58.100 0.022 0.000 1.136 371 Y CB -0.573 37.897 38.460 0.017 0.000 0.975 371 Y HN -0.114 nan 8.280 nan 0.000 0.498 372 V N 0.677 120.572 119.914 -0.032 0.000 2.332 372 V HA -0.268 3.835 4.120 -0.028 0.000 0.248 372 V C 2.268 178.288 176.094 -0.124 0.000 1.055 372 V CA 2.291 64.525 62.300 -0.111 0.000 1.038 372 V CB -0.576 31.298 31.823 0.086 0.000 0.651 372 V HN 0.384 nan 8.190 nan 0.000 0.450 373 E N 0.269 120.444 120.200 -0.042 0.000 2.216 373 E HA -0.088 4.245 4.350 -0.028 0.000 0.192 373 E C 2.247 178.828 176.600 -0.032 0.000 0.988 373 E CA 1.699 58.089 56.400 -0.017 0.000 0.834 373 E CB -0.262 29.457 29.700 0.032 0.000 0.772 373 E HN 0.835 nan 8.360 nan 0.000 0.479 374 T N -4.786 109.735 114.554 -0.055 0.000 2.964 374 T HA 0.359 4.692 4.350 -0.028 0.000 0.250 374 T C 1.482 176.177 174.700 -0.009 0.000 0.982 374 T CA 0.583 62.678 62.100 -0.008 0.000 0.959 374 T CB 0.772 69.649 68.868 0.015 0.000 1.141 374 T HN 0.177 nan 8.240 nan 0.000 0.494 375 G N 1.067 109.766 108.800 -0.170 0.000 2.132 375 G HA2 -0.174 3.769 3.960 -0.028 0.000 0.234 375 G HA3 -0.174 3.769 3.960 -0.028 0.000 0.234 375 G C -0.068 174.909 174.900 0.128 0.000 0.989 375 G CA -0.044 44.970 45.100 -0.143 0.000 0.676 375 G HN 0.744 nan 8.290 nan 0.000 0.522 376 V N 0.859 120.828 119.914 0.092 0.000 2.394 376 V HA 0.575 4.678 4.120 -0.028 0.000 0.282 376 V C 0.812 176.987 176.094 0.134 0.000 1.031 376 V CA -0.617 61.711 62.300 0.045 0.000 0.881 376 V CB 1.488 33.280 31.823 -0.051 0.000 0.982 376 V HN 0.522 nan 8.190 nan 0.000 0.451 377 R N 4.106 124.645 120.500 0.065 0.000 2.297 377 R HA 0.597 4.921 4.340 -0.028 0.000 0.308 377 R C 0.055 176.308 176.300 -0.079 0.000 1.029 377 R CA -0.008 56.088 56.100 -0.006 0.000 0.929 377 R CB 1.075 31.327 30.300 -0.079 0.000 1.046 377 R HN 0.875 nan 8.270 nan 0.000 0.461 378 S N 3.975 119.622 115.700 -0.088 0.000 2.709 378 S HA 0.519 4.973 4.470 -0.028 0.000 0.302 378 S C -0.572 173.948 174.600 -0.133 0.000 1.127 378 S CA -1.093 57.035 58.200 -0.120 0.000 0.905 378 S CB 1.545 64.679 63.200 -0.110 0.000 1.151 378 S HN 0.687 nan 8.310 nan 0.000 0.510 379 M N 1.759 121.281 119.600 -0.131 0.000 2.311 379 M HA 0.415 4.878 4.480 -0.028 0.000 0.325 379 M C -0.609 175.671 176.300 -0.033 0.000 1.061 379 M CA -0.373 54.874 55.300 -0.088 0.000 0.957 379 M CB 1.682 34.234 32.600 -0.079 0.000 1.646 379 M HN 0.884 nan 8.290 nan 0.000 0.434 380 E N 4.066 124.284 120.200 0.030 0.000 2.417 380 E HA 0.052 4.385 4.350 -0.028 0.000 0.261 380 E C -0.928 175.684 176.600 0.020 0.000 1.000 380 E CA 0.451 56.864 56.400 0.022 0.000 0.919 380 E CB 0.557 30.283 29.700 0.045 0.000 0.955 380 E HN 0.555 nan 8.360 nan 0.000 0.455 381 R N 3.129 123.639 120.500 0.018 0.000 2.738 381 R HA 0.343 4.666 4.340 -0.028 0.000 0.280 381 R C 0.063 176.383 176.300 0.033 0.000 1.456 381 R CA -0.211 55.906 56.100 0.029 0.000 1.612 381 R CB 1.067 31.438 30.300 0.118 0.000 1.286 381 R HN 0.622 nan 8.270 nan 0.000 0.660 382 G N -0.295 108.509 108.800 0.007 0.000 3.195 382 G HA2 0.210 4.154 3.960 -0.028 0.000 0.217 382 G HA3 0.210 4.154 3.960 -0.028 0.000 0.217 382 G C 0.676 175.585 174.900 0.015 0.000 1.166 382 G CA -0.558 44.552 45.100 0.017 0.000 0.812 382 G HN 0.178 nan 8.290 nan 0.000 0.617 383 I N 0.340 120.922 120.570 0.020 0.000 2.194 383 I HA -0.174 3.980 4.170 -0.028 0.000 0.246 383 I C 2.411 178.510 176.117 -0.029 0.000 1.093 383 I CA 1.224 62.536 61.300 0.020 0.000 1.355 383 I CB 0.027 38.045 38.000 0.030 0.000 1.046 383 I HN 0.260 nan 8.210 nan 0.000 0.413 384 I N 0.188 120.681 120.570 -0.128 0.000 2.208 384 I HA -0.262 3.892 4.170 -0.028 0.000 0.245 384 I C 2.585 178.766 176.117 0.106 0.000 1.097 384 I CA 1.487 62.727 61.300 -0.100 0.000 1.363 384 I CB -1.554 36.338 38.000 -0.181 0.000 1.051 384 I HN 0.215 nan 8.210 nan 0.000 0.413 385 S N 0.758 116.496 115.700 0.063 0.000 2.453 385 S HA 0.013 4.466 4.470 -0.028 0.000 0.231 385 S C 2.092 176.718 174.600 0.044 0.000 1.005 385 S CA 0.958 59.158 58.200 -0.000 0.000 0.949 385 S CB -0.098 62.974 63.200 -0.214 0.000 0.774 385 S HN 0.539 nan 8.310 nan 0.000 0.510 386 A N 0.902 123.773 122.820 0.085 0.000 2.067 386 A HA 0.499 4.802 4.320 -0.028 0.000 0.217 386 A C 1.301 179.032 177.584 0.244 0.000 1.156 386 A CA 0.813 52.924 52.037 0.123 0.000 0.683 386 A CB -0.885 18.197 19.000 0.136 0.000 0.808 386 A HN 0.829 nan 8.150 nan 0.000 0.455 387 G N -1.256 107.704 108.800 0.266 0.000 2.829 387 G HA2 -0.162 3.782 3.960 -0.028 0.000 0.628 387 G HA3 -0.162 3.782 3.960 -0.028 0.000 0.628 387 G C -0.300 174.784 174.900 0.307 0.000 1.412 387 G CA -0.173 45.103 45.100 0.293 0.000 0.864 387 G HN 0.650 nan 8.290 nan 0.000 0.544 388 R N 0.156 120.756 120.500 0.166 0.000 2.459 388 R HA 0.310 4.634 4.340 -0.028 0.000 0.281 388 R C 0.416 176.601 176.300 -0.191 0.000 1.050 388 R CA -0.705 55.384 56.100 -0.019 0.000 1.055 388 R CB 0.593 30.878 30.300 -0.025 0.000 1.045 388 R HN 0.587 nan 8.270 nan 0.000 0.495 389 N N 2.549 120.978 118.700 -0.453 0.000 2.406 389 N HA 0.007 4.731 4.740 -0.028 0.000 0.251 389 N C -0.278 175.165 175.510 -0.113 0.000 1.069 389 N CA 0.086 52.939 53.050 -0.328 0.000 0.947 389 N CB 0.706 38.956 38.487 -0.395 0.000 1.111 389 N HN 0.523 nan 8.380 nan 0.000 0.497 390 N N 2.776 121.458 118.700 -0.030 0.000 2.467 390 N HA -0.051 4.673 4.740 -0.028 0.000 0.184 390 N C 1.377 176.872 175.510 -0.025 0.000 1.106 390 N CA 0.328 53.360 53.050 -0.030 0.000 0.892 390 N CB 0.553 39.032 38.487 -0.013 0.000 0.969 390 N HN 0.329 nan 8.380 nan 0.000 0.454 391 V N 1.022 120.927 119.914 -0.016 0.000 2.255 391 V HA -0.179 3.924 4.120 -0.028 0.000 0.243 391 V C 2.610 178.689 176.094 -0.025 0.000 1.038 391 V CA 2.338 64.630 62.300 -0.012 0.000 1.008 391 V CB -0.869 30.956 31.823 0.003 0.000 0.645 391 V HN 0.458 nan 8.190 nan 0.000 0.449 392 T N -3.020 111.512 114.554 -0.038 0.000 2.976 392 T HA 0.272 4.605 4.350 -0.028 0.000 0.257 392 T C 1.658 176.320 174.700 -0.064 0.000 1.051 392 T CA 1.258 63.332 62.100 -0.045 0.000 1.141 392 T CB 0.510 69.351 68.868 -0.045 0.000 0.881 392 T HN 1.038 nan 8.240 nan 0.000 0.461 393 G N 1.214 109.962 108.800 -0.086 0.000 2.195 393 G HA2 -0.194 3.749 3.960 -0.028 0.000 0.246 393 G HA3 -0.194 3.749 3.960 -0.028 0.000 0.246 393 G C -0.152 174.658 174.900 -0.151 0.000 0.984 393 G CA 0.020 45.057 45.100 -0.106 0.000 0.633 393 G HN 0.641 nan 8.290 nan 0.000 0.525 394 E N 1.202 121.313 120.200 -0.150 0.000 2.313 394 E HA 0.322 4.655 4.350 -0.028 0.000 0.272 394 E C 0.112 176.610 176.600 -0.170 0.000 1.038 394 E CA -0.815 55.487 56.400 -0.163 0.000 0.863 394 E CB 0.615 30.263 29.700 -0.086 0.000 1.060 394 E HN 0.458 nan 8.360 nan 0.000 0.402 395 H N 1.227 120.294 119.070 -0.004 0.000 2.929 395 H HA -0.008 4.531 4.556 -0.028 0.000 0.358 395 H C -0.192 175.106 175.328 -0.051 0.000 1.111 395 H CA 0.723 56.784 56.048 0.022 0.000 1.409 395 H CB 0.199 30.057 29.762 0.160 0.000 1.373 395 H HN 0.390 nan 8.280 nan 0.000 0.610 396 H N 1.681 120.886 119.070 0.225 0.000 2.742 396 H HA 0.193 4.732 4.556 -0.028 0.000 0.302 396 H C 0.415 175.830 175.328 0.145 0.000 1.069 396 H CA -0.202 55.934 56.048 0.146 0.000 1.446 396 H CB 0.516 30.343 29.762 0.109 0.000 1.462 396 H HN 0.279 nan 8.280 nan 0.000 0.499 397 R N 5.014 125.653 120.500 0.233 0.000 2.205 397 R HA 0.207 4.531 4.340 -0.028 0.000 0.342 397 R C -2.310 174.070 176.300 0.134 0.000 1.058 397 R CA -1.805 54.395 56.100 0.167 0.000 0.904 397 R CB 0.400 30.782 30.300 0.136 0.000 1.089 397 R HN 0.498 nan 8.270 nan 0.000 0.471 398 P HA 0.099 nan 4.420 nan 0.000 0.279 398 P C -0.087 177.254 177.300 0.069 0.000 1.239 398 P CA -0.559 62.593 63.100 0.087 0.000 0.789 398 P CB 1.304 33.048 31.700 0.073 0.000 0.933 399 K N 1.984 122.420 120.400 0.061 0.000 2.057 399 K HA -0.008 4.295 4.320 -0.028 0.000 0.207 399 K C 0.434 177.058 176.600 0.040 0.000 1.049 399 K CA 0.865 57.182 56.287 0.050 0.000 0.931 399 K CB -0.194 32.336 32.500 0.050 0.000 0.714 399 K HN 0.406 nan 8.250 nan 0.000 0.440 400 L N 2.142 123.383 121.223 0.030 0.000 2.278 400 L HA 0.132 4.455 4.340 -0.028 0.000 0.287 400 L C -0.459 176.431 176.870 0.034 0.000 1.072 400 L CA -0.358 54.492 54.840 0.016 0.000 0.819 400 L CB 1.155 43.201 42.059 -0.022 0.000 1.176 400 L HN 0.120 nan 8.230 nan 0.000 0.435 401 E N 3.165 123.390 120.200 0.042 0.000 2.916 401 E HA 0.196 4.529 4.350 -0.028 0.000 0.217 401 E C -0.526 176.107 176.600 0.054 0.000 1.100 401 E CA -0.547 55.880 56.400 0.045 0.000 0.891 401 E CB 0.616 30.341 29.700 0.042 0.000 1.311 401 E HN 0.545 nan 8.360 nan 0.000 0.421 402 T N -0.999 113.601 114.554 0.077 0.000 2.918 402 T HA 0.664 4.997 4.350 -0.028 0.000 0.286 402 T C -0.266 174.478 174.700 0.074 0.000 1.026 402 T CA -0.859 61.312 62.100 0.120 0.000 1.031 402 T CB 1.540 70.568 68.868 0.267 0.000 1.046 402 T HN 0.003 nan 8.240 nan 0.000 0.479 403 V N 2.436 122.366 119.914 0.027 0.000 2.384 403 V HA 0.517 4.620 4.120 -0.028 0.000 0.287 403 V C 0.366 176.388 176.094 -0.121 0.000 1.020 403 V CA -0.928 61.340 62.300 -0.054 0.000 0.850 403 V CB 1.240 33.000 31.823 -0.104 0.000 0.987 403 V HN 0.915 nan 8.190 nan 0.000 0.436 404 R N 4.700 125.064 120.500 -0.227 0.000 2.265 404 R HA 0.570 4.893 4.340 -0.028 0.000 0.319 404 R C -1.033 175.043 176.300 -0.373 0.000 1.006 404 R CA -0.623 55.162 56.100 -0.526 0.000 0.880 404 R CB 0.862 30.762 30.300 -0.667 0.000 1.077 404 R HN 0.693 nan 8.270 nan 0.000 0.454 405 L N 5.229 126.221 121.223 -0.385 0.000 2.417 405 L HA 0.274 4.598 4.340 -0.028 0.000 0.258 405 L C -0.403 176.319 176.870 -0.246 0.000 1.088 405 L CA -0.490 54.200 54.840 -0.249 0.000 0.975 405 L CB 1.286 43.233 42.059 -0.186 0.000 1.341 405 L HN 0.677 nan 8.230 nan 0.000 0.431 406 T N 1.628 116.059 114.554 -0.204 0.000 2.771 406 T HA 0.456 4.789 4.350 -0.028 0.000 0.291 406 T C 0.113 174.789 174.700 -0.040 0.000 0.954 406 T CA -0.530 61.494 62.100 -0.126 0.000 1.045 406 T CB 1.656 70.490 68.868 -0.055 0.000 0.917 406 T HN 0.059 nan 8.240 nan 0.000 0.484 407 I N 5.209 125.782 120.570 0.005 0.000 2.307 407 I HA 0.330 4.484 4.170 -0.028 0.000 0.289 407 I C -2.224 173.964 176.117 0.118 0.000 1.021 407 I CA -3.730 57.608 61.300 0.064 0.000 1.224 407 I CB 0.413 38.436 38.000 0.039 0.000 1.376 407 I HN 0.337 nan 8.210 nan 0.000 0.470 408 P HA 0.179 nan 4.420 nan 0.000 0.269 408 P C -0.413 176.951 177.300 0.105 0.000 1.215 408 P CA -0.325 62.847 63.100 0.121 0.000 0.780 408 P CB 0.502 32.265 31.700 0.105 0.000 0.898 409 R N 2.229 122.781 120.500 0.086 0.000 2.265 409 R HA 0.308 4.631 4.340 -0.028 0.000 0.314 409 R C 0.591 176.933 176.300 0.070 0.000 1.053 409 R CA -0.470 55.706 56.100 0.126 0.000 0.931 409 R CB 0.183 30.598 30.300 0.191 0.000 1.024 409 R HN 0.426 nan 8.270 nan 0.000 0.457 410 R N 0.677 121.250 120.500 0.121 0.000 3.770 410 R HA -0.188 4.136 4.340 -0.028 0.000 0.305 410 R C 0.271 176.502 176.300 -0.115 0.000 1.184 410 R CA 0.475 56.568 56.100 -0.012 0.000 0.823 410 R CB -2.223 27.865 30.300 -0.353 0.000 1.285 410 R HN 0.437 nan 8.270 nan 0.000 0.499 411 V N -1.493 118.338 119.914 -0.138 0.000 3.048 411 V HA 0.117 4.220 4.120 -0.028 0.000 0.241 411 V C 0.590 176.377 176.094 -0.512 0.000 1.129 411 V CA 1.123 63.172 62.300 -0.418 0.000 1.128 411 V CB -0.012 31.390 31.823 -0.702 0.000 0.849 411 V HN 0.174 nan 8.190 nan 0.000 0.475 412 Y N 0.638 121.001 120.300 0.106 0.000 2.587 412 Y HA 0.616 5.150 4.550 -0.025 0.000 0.337 412 Y C 0.717 176.732 175.900 0.190 0.000 1.065 412 Y CA -0.881 57.340 58.100 0.201 0.000 1.126 412 Y CB 1.279 39.780 38.460 0.069 0.000 1.279 412 Y HN 0.065 nan 8.280 nan 0.000 0.489 413 T N -3.326 111.449 114.554 0.368 0.000 2.922 413 T HA 0.280 4.613 4.350 -0.028 0.000 0.281 413 T C 0.282 174.928 174.700 -0.090 0.000 1.005 413 T CA -0.360 61.747 62.100 0.011 0.000 0.982 413 T CB 0.467 69.267 68.868 -0.113 0.000 1.158 413 T HN 0.495 nan 8.240 nan 0.000 0.566 414 Y N 0.027 120.275 120.300 -0.087 0.000 2.421 414 Y HA 0.182 4.717 4.550 -0.026 0.000 0.292 414 Y C 2.889 178.716 175.900 -0.123 0.000 1.136 414 Y CA 0.980 58.948 58.100 -0.221 0.000 1.255 414 Y CB -0.948 37.207 38.460 -0.508 0.000 0.991 414 Y HN 0.805 nan 8.280 nan 0.000 0.552 415 A N -0.473 122.342 122.820 -0.009 0.000 1.930 415 A HA -0.196 4.108 4.320 -0.028 0.000 0.217 415 A C 1.703 179.274 177.584 -0.020 0.000 1.175 415 A CA 1.717 53.731 52.037 -0.037 0.000 0.627 415 A CB -0.935 17.999 19.000 -0.110 0.000 0.815 415 A HN 0.602 nan 8.150 nan 0.000 0.443 416 H N -1.024 118.064 119.070 0.030 0.000 2.353 416 H HA -0.092 4.448 4.556 -0.028 0.000 0.300 416 H C 2.155 177.438 175.328 -0.074 0.000 1.090 416 H CA 1.410 57.412 56.048 -0.078 0.000 1.327 416 H CB -0.120 29.587 29.762 -0.092 0.000 1.383 416 H HN 0.310 nan 8.280 nan 0.000 0.508 417 M N 0.629 120.303 119.600 0.123 0.000 2.149 417 M HA -0.164 4.299 4.480 -0.028 0.000 0.261 417 M C 1.298 177.684 176.300 0.144 0.000 1.064 417 M CA 1.145 56.524 55.300 0.132 0.000 1.102 417 M CB -0.530 32.233 32.600 0.273 0.000 1.369 417 M HN 0.286 nan 8.290 nan 0.000 0.408 418 D N 0.364 120.869 120.400 0.174 0.000 2.117 418 D HA -0.083 4.541 4.640 -0.028 0.000 0.197 418 D C 2.320 178.666 176.300 0.077 0.000 0.987 418 D CA 0.950 55.029 54.000 0.132 0.000 0.829 418 D CB -0.153 40.725 40.800 0.130 0.000 0.961 418 D HN 0.140 nan 8.370 nan 0.000 0.460 419 V N 0.821 120.780 119.914 0.075 0.000 2.255 419 V HA -0.251 3.852 4.120 -0.028 0.000 0.247 419 V C 2.693 178.808 176.094 0.035 0.000 1.051 419 V CA 1.257 63.599 62.300 0.071 0.000 1.018 419 V CB -0.581 31.296 31.823 0.089 0.000 0.641 419 V HN 0.045 nan 8.190 nan 0.000 0.445 420 V N 0.480 120.392 119.914 -0.003 0.000 2.219 420 V HA -0.331 3.772 4.120 -0.028 0.000 0.248 420 V C 2.709 178.804 176.094 0.001 0.000 1.053 420 V CA 2.424 64.710 62.300 -0.025 0.000 1.009 420 V CB -1.505 30.280 31.823 -0.064 0.000 0.636 420 V HN 0.568 nan 8.190 nan 0.000 0.445 421 A N 0.095 122.918 122.820 0.005 0.000 1.865 421 A HA -0.271 4.033 4.320 -0.028 0.000 0.217 421 A C 1.994 179.587 177.584 0.016 0.000 1.191 421 A CA 2.150 54.184 52.037 -0.006 0.000 0.623 421 A CB -0.843 18.131 19.000 -0.042 0.000 0.826 421 A HN 0.573 nan 8.150 nan 0.000 0.444 422 D N -0.287 120.129 120.400 0.026 0.000 2.133 422 D HA -0.118 4.505 4.640 -0.028 0.000 0.195 422 D C 2.047 178.380 176.300 0.055 0.000 0.997 422 D CA 1.613 55.636 54.000 0.038 0.000 0.840 422 D CB -0.842 39.983 40.800 0.042 0.000 0.947 422 D HN 0.453 nan 8.370 nan 0.000 0.452 423 G N 0.734 109.568 108.800 0.056 0.000 2.421 423 G HA2 -0.198 3.745 3.960 -0.028 0.000 0.216 423 G HA3 -0.198 3.745 3.960 -0.028 0.000 0.216 423 G C 1.817 176.775 174.900 0.098 0.000 1.171 423 G CA 0.364 45.504 45.100 0.067 0.000 0.775 423 G HN 0.277 nan 8.290 nan 0.000 0.543 424 I N 0.550 121.177 120.570 0.096 0.000 2.286 424 I HA -0.152 4.001 4.170 -0.028 0.000 0.248 424 I C 2.624 178.886 176.117 0.241 0.000 1.115 424 I CA 0.800 62.200 61.300 0.166 0.000 1.392 424 I CB -0.184 37.885 38.000 0.115 0.000 1.065 424 I HN 0.166 nan 8.210 nan 0.000 0.418 425 I N 0.700 121.355 120.570 0.142 0.000 2.252 425 I HA -0.292 3.862 4.170 -0.028 0.000 0.245 425 I C 2.611 178.810 176.117 0.137 0.000 1.102 425 I CA 1.351 62.727 61.300 0.127 0.000 1.385 425 I CB -0.323 37.709 38.000 0.054 0.000 1.064 425 I HN 0.167 nan 8.210 nan 0.000 0.414 426 K N 1.399 121.867 120.400 0.114 0.000 2.097 426 K HA -0.133 4.171 4.320 -0.028 0.000 0.205 426 K C 2.133 178.820 176.600 0.145 0.000 1.050 426 K CA 1.224 57.570 56.287 0.099 0.000 0.938 426 K CB -0.042 32.519 32.500 0.103 0.000 0.718 426 K HN 0.237 nan 8.250 nan 0.000 0.442 427 L N -0.066 121.284 121.223 0.212 0.000 2.056 427 L HA -0.184 4.139 4.340 -0.028 0.000 0.207 427 L C 2.346 179.416 176.870 0.333 0.000 1.078 427 L CA 1.204 56.217 54.840 0.287 0.000 0.749 427 L CB -0.478 41.778 42.059 0.328 0.000 0.901 427 L HN 0.292 nan 8.230 nan 0.000 0.433 428 Y N 1.069 121.461 120.300 0.153 0.000 2.224 428 Y HA -0.275 4.258 4.550 -0.028 0.000 0.289 428 Y C 2.647 178.427 175.900 -0.200 0.000 1.146 428 Y CA 1.499 59.468 58.100 -0.220 0.000 1.182 428 Y CB -0.280 37.970 38.460 -0.350 0.000 0.983 428 Y HN 0.214 nan 8.280 nan 0.000 0.524 429 Q N -1.248 118.437 119.800 -0.191 0.000 2.297 429 Q HA -0.187 4.137 4.340 -0.028 0.000 0.208 429 Q C 0.136 175.825 176.000 -0.517 0.000 0.981 429 Q CA 1.636 57.206 55.803 -0.387 0.000 0.876 429 Q CB -0.197 28.323 28.738 -0.363 0.000 0.921 429 Q HN 0.699 nan 8.270 nan 0.000 0.446 430 H N -0.892 118.116 119.070 -0.103 0.000 2.591 430 H HA 0.111 4.650 4.556 -0.028 0.000 0.241 430 H C 0.723 175.997 175.328 -0.090 0.000 1.292 430 H CA -0.322 55.666 56.048 -0.100 0.000 1.022 430 H CB 0.387 30.114 29.762 -0.058 0.000 1.875 430 H HN 0.141 nan 8.280 nan 0.000 0.570 431 K N 0.500 120.847 120.400 -0.089 0.000 2.152 431 K HA -0.181 4.123 4.320 -0.028 0.000 0.206 431 K C 0.574 177.134 176.600 -0.067 0.000 1.048 431 K CA 1.724 58.010 56.287 -0.002 0.000 0.933 431 K CB 0.141 32.539 32.500 -0.170 0.000 0.721 431 K HN 0.230 nan 8.250 nan 0.000 0.447 432 E N 1.642 121.692 120.200 -0.250 0.000 2.265 432 E HA -0.142 4.192 4.350 -0.028 0.000 0.196 432 E C 1.111 177.439 176.600 -0.454 0.000 0.996 432 E CA 1.308 57.380 56.400 -0.548 0.000 0.832 432 E CB -0.153 29.347 29.700 -0.333 0.000 0.756 432 E HN 0.436 nan 8.360 nan 0.000 0.491 433 D N 0.109 120.399 120.400 -0.183 0.000 2.349 433 D HA 0.020 4.643 4.640 -0.028 0.000 0.224 433 D C 0.138 176.400 176.300 -0.063 0.000 1.029 433 D CA 0.201 54.132 54.000 -0.115 0.000 0.879 433 D CB 0.033 40.785 40.800 -0.079 0.000 0.906 433 D HN 0.248 nan 8.370 nan 0.000 0.528 434 I N 2.222 122.814 120.570 0.036 0.000 2.494 434 I HA 0.016 4.169 4.170 -0.028 0.000 0.289 434 I C 0.852 177.058 176.117 0.148 0.000 1.106 434 I CA -0.080 61.291 61.300 0.118 0.000 1.369 434 I CB 0.347 38.491 38.000 0.240 0.000 1.410 434 I HN -0.347 nan 8.210 nan 0.000 0.523 435 R N 4.100 124.559 120.500 -0.068 0.000 2.637 435 R HA 0.431 4.754 4.340 -0.028 0.000 0.269 435 R C 0.588 176.903 176.300 0.027 0.000 1.089 435 R CA -0.443 55.606 56.100 -0.085 0.000 1.177 435 R CB 0.398 30.480 30.300 -0.364 0.000 1.091 435 R HN 0.719 nan 8.270 nan 0.000 0.540 436 G N 0.591 109.410 108.800 0.031 0.000 2.504 436 G HA2 0.482 4.425 3.960 -0.028 0.000 0.288 436 G HA3 0.482 4.425 3.960 -0.028 0.000 0.288 436 G C -0.706 174.232 174.900 0.063 0.000 1.182 436 G CA -0.725 44.376 45.100 0.002 0.000 0.894 436 G HN 0.249 nan 8.290 nan 0.000 0.521 437 L N -0.134 121.072 121.223 -0.028 0.000 2.342 437 L HA 0.578 4.901 4.340 -0.028 0.000 0.271 437 L C 0.088 176.961 176.870 0.006 0.000 1.008 437 L CA -0.984 53.855 54.840 -0.001 0.000 0.818 437 L CB 2.426 44.410 42.059 -0.125 0.000 1.296 437 L HN 0.705 nan 8.230 nan 0.000 0.427 438 K N 0.979 121.482 120.400 0.171 0.000 2.318 438 K HA 0.571 4.874 4.320 -0.028 0.000 0.249 438 K C -1.139 175.779 176.600 0.529 0.000 0.942 438 K CA -0.698 55.745 56.287 0.260 0.000 0.808 438 K CB 1.627 34.229 32.500 0.170 0.000 1.189 438 K HN 0.096 nan 8.250 nan 0.000 0.428 439 F N 2.277 122.566 119.950 0.565 0.000 2.518 439 F HA 0.127 4.637 4.527 -0.028 0.000 0.359 439 F C 1.402 177.277 175.800 0.126 0.000 1.118 439 F CA -0.276 57.873 58.000 0.248 0.000 1.287 439 F CB 0.662 39.715 39.000 0.089 0.000 1.132 439 F HN 0.567 nan 8.300 nan 0.000 0.587 440 I N 0.128 120.850 120.570 0.253 0.000 4.082 440 I HA 0.310 4.463 4.170 -0.028 0.000 0.337 440 I C -0.954 175.286 176.117 0.205 0.000 1.352 440 I CA -0.142 61.275 61.300 0.196 0.000 1.097 440 I CB 0.525 38.621 38.000 0.161 0.000 1.048 440 I HN 0.464 nan 8.210 nan 0.000 0.393 441 Y N 1.812 122.128 120.300 0.026 0.000 2.333 441 Y HA 0.494 5.027 4.550 -0.028 0.000 0.319 441 Y C -1.682 174.160 175.900 -0.097 0.000 1.200 441 Y CA -1.094 56.976 58.100 -0.050 0.000 1.084 441 Y CB 1.157 39.578 38.460 -0.065 0.000 1.268 441 Y HN 0.223 nan 8.280 nan 0.000 0.422 442 E N 8.505 128.062 120.200 -1.071 0.000 2.244 442 E HA 0.507 4.840 4.350 -0.028 0.000 0.260 442 E C -2.857 173.188 176.600 -0.923 0.000 0.884 442 E CA -2.290 53.476 56.400 -1.056 0.000 0.777 442 E CB 1.730 30.669 29.700 -1.268 0.000 1.197 442 E HN 0.407 nan 8.360 nan 0.000 0.416 443 P HA 0.108 nan 4.420 nan 0.000 0.274 443 P C 0.182 177.331 177.300 -0.252 0.000 1.231 443 P CA -0.354 62.507 63.100 -0.398 0.000 0.790 443 P CB 0.950 32.525 31.700 -0.207 0.000 0.951 444 K N 0.802 121.111 120.400 -0.153 0.000 2.025 444 K HA -0.088 4.216 4.320 -0.028 0.000 0.207 444 K C 0.395 176.948 176.600 -0.079 0.000 1.049 444 K CA 1.340 57.561 56.287 -0.109 0.000 0.933 444 K CB -0.114 32.344 32.500 -0.069 0.000 0.714 444 K HN 0.568 nan 8.250 nan 0.000 0.438 445 Q N 0.058 119.815 119.800 -0.073 0.000 2.301 445 Q HA 0.356 4.679 4.340 -0.028 0.000 0.267 445 Q C -0.606 175.333 176.000 -0.102 0.000 1.035 445 Q CA -0.596 55.169 55.803 -0.064 0.000 0.856 445 Q CB 1.722 30.424 28.738 -0.060 0.000 1.337 445 Q HN 0.059 nan 8.270 nan 0.000 0.450 446 L N 1.213 122.369 121.223 -0.112 0.000 3.762 446 L HA -0.307 4.016 4.340 -0.028 0.000 0.460 446 L C 1.337 178.006 176.870 -0.335 0.000 1.255 446 L CA 0.980 55.654 54.840 -0.276 0.000 0.783 446 L CB -0.576 41.250 42.059 -0.388 0.000 1.600 446 L HN 0.843 nan 8.230 nan 0.000 0.862 447 R N -0.391 120.040 120.500 -0.115 0.000 2.120 447 R HA -0.204 4.119 4.340 -0.028 0.000 0.234 447 R C 2.029 178.324 176.300 -0.009 0.000 1.123 447 R CA 1.967 58.037 56.100 -0.050 0.000 0.975 447 R CB -0.808 29.518 30.300 0.043 0.000 0.866 447 R HN 0.632 nan 8.270 nan 0.000 0.446 448 F N -0.192 119.797 119.950 0.065 0.000 2.126 448 F HA -0.071 4.439 4.527 -0.029 0.000 0.299 448 F C 2.065 177.898 175.800 0.056 0.000 1.096 448 F CA 0.316 58.364 58.000 0.080 0.000 1.255 448 F CB -1.040 37.988 39.000 0.048 0.000 0.997 448 F HN -0.133 nan 8.300 nan 0.000 0.479 449 F N 2.421 121.799 119.950 -0.953 0.000 2.091 449 F HA -0.172 4.337 4.527 -0.030 0.000 0.299 449 F C 2.332 178.007 175.800 -0.210 0.000 1.103 449 F CA 2.478 60.041 58.000 -0.728 0.000 1.228 449 F CB -0.768 37.736 39.000 -0.827 0.000 0.984 449 F HN 0.243 nan 8.300 nan 0.000 0.477 450 T N -2.821 111.679 114.554 -0.090 0.000 3.058 450 T HA 0.593 4.926 4.350 -0.028 0.000 0.278 450 T C 0.599 175.359 174.700 0.100 0.000 0.974 450 T CA 0.141 62.216 62.100 -0.041 0.000 0.893 450 T CB -0.753 68.133 68.868 0.029 0.000 1.138 450 T HN 0.286 nan 8.240 nan 0.000 0.529 451 A N 2.402 125.242 122.820 0.034 0.000 2.561 451 A HA 0.479 4.783 4.320 -0.028 0.000 0.234 451 A C 0.393 177.899 177.584 -0.131 0.000 1.055 451 A CA -0.077 51.916 52.037 -0.074 0.000 0.756 451 A CB 0.083 19.037 19.000 -0.077 0.000 0.986 451 A HN 0.637 nan 8.150 nan 0.000 0.505 452 R N 0.512 120.922 120.500 -0.150 0.000 2.803 452 R HA 0.780 5.103 4.340 -0.028 0.000 0.276 452 R C -1.496 174.580 176.300 -0.373 0.000 0.978 452 R CA -0.485 55.534 56.100 -0.134 0.000 0.939 452 R CB 1.439 31.766 30.300 0.046 0.000 1.179 452 R HN 0.586 nan 8.270 nan 0.000 0.472 453 F N -0.708 119.347 119.950 0.175 0.000 2.675 453 F HA 0.450 4.959 4.527 -0.029 0.000 0.324 453 F C -0.243 175.656 175.800 0.164 0.000 1.106 453 F CA -0.806 57.283 58.000 0.147 0.000 0.970 453 F CB 1.974 41.006 39.000 0.054 0.000 1.385 453 F HN 0.332 nan 8.300 nan 0.000 0.489 454 D N -0.891 119.675 120.400 0.277 0.000 2.581 454 D HA 0.305 4.928 4.640 -0.028 0.000 0.232 454 D C -1.388 174.864 176.300 -0.080 0.000 1.143 454 D CA -0.491 53.550 54.000 0.069 0.000 0.881 454 D CB 1.643 42.527 40.800 0.139 0.000 1.500 454 D HN 0.176 nan 8.370 nan 0.000 0.458 455 Y N 0.713 120.935 120.300 -0.131 0.000 2.497 455 Y HA 0.187 4.721 4.550 -0.028 0.000 0.334 455 Y C 1.148 177.024 175.900 -0.039 0.000 1.199 455 Y CA 0.131 58.146 58.100 -0.142 0.000 1.425 455 Y CB 0.197 38.548 38.460 -0.182 0.000 1.291 455 Y HN 0.191 nan 8.280 nan 0.000 0.562 456 I N 0.000 120.656 120.570 0.144 0.000 2.984 456 I HA 0.000 4.153 4.170 -0.028 0.000 0.288 456 I CA 0.000 61.347 61.300 0.079 0.000 1.566 456 I CB 0.000 38.020 38.000 0.032 0.000 1.214 456 I HN 0.000 nan 8.210 nan 0.000 0.494