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 1ur5_1_C DATA FIRST_RESID 2 DATA SEQUENCE RKKISIIGAG FVGSTTAHWL AAKELGDIVL LDIVEGVPQG KALDLYEASP DATA SEQUENCE IEGFDVRVTG TNNYADTANS DVIVVTSGAX XXXXXXREDL IKVNADITRA DATA SEQUENCE CISQAAPLSP NAVIIMVNNP LDAMTYLAAE VSGFPKERVI GQAGVLDAAR DATA SEQUENCE YRTFIAMEAG VSVEDVQAML MGGHGDEMVP LPRFSCISGI PVSEFIAPDR DATA SEQUENCE LAQIVERTRK GGGEIVNLLK TGSAYYAPAA ATAQMVEAVL KDKKRVMPVA DATA SEQUENCE AYLTGQYGLN DIYFGVPVIL GAGGVEKILE LPLNEEEMAL LNASAKAVRA DATA SEQUENCE TLDTLKSL 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.312 176.300 0.020 0.000 0.893 2 R CA 0.000 56.113 56.100 0.021 0.000 0.921 2 R CB 0.000 30.316 30.300 0.026 0.000 0.687 3 K N 1.833 122.245 120.400 0.021 0.000 2.180 3 K HA 0.191 4.511 4.320 -0.000 0.000 0.251 3 K C -0.338 176.276 176.600 0.023 0.000 1.014 3 K CA -0.031 56.270 56.287 0.023 0.000 0.913 3 K CB 0.695 33.210 32.500 0.025 0.000 1.008 3 K HN 0.455 nan 8.250 nan 0.000 0.490 4 K N 1.685 122.101 120.400 0.026 0.000 2.471 4 K HA 0.379 4.699 4.320 -0.000 0.000 0.252 4 K C -1.311 175.308 176.600 0.031 0.000 0.938 4 K CA -0.618 55.684 56.287 0.025 0.000 0.796 4 K CB 0.832 33.346 32.500 0.023 0.000 1.161 4 K HN 0.317 nan 8.250 nan 0.000 0.425 5 I N 2.314 122.900 120.570 0.028 0.000 2.436 5 I HA 0.259 4.429 4.170 -0.000 0.000 0.289 5 I C -0.596 175.536 176.117 0.024 0.000 1.010 5 I CA -0.293 61.026 61.300 0.033 0.000 1.098 5 I CB 2.161 40.184 38.000 0.038 0.000 1.266 5 I HN 0.412 nan 8.210 nan 0.000 0.434 6 S N 6.393 122.109 115.700 0.027 0.000 2.437 6 S HA 0.674 5.144 4.470 -0.000 0.000 0.305 6 S C -0.272 174.336 174.600 0.013 0.000 1.109 6 S CA -0.463 57.746 58.200 0.014 0.000 1.099 6 S CB 0.836 64.049 63.200 0.022 0.000 1.004 6 S HN 0.349 nan 8.310 nan 0.000 0.475 7 I N 4.127 124.696 120.570 -0.003 0.000 2.355 7 I HA 0.333 4.503 4.170 -0.000 0.000 0.288 7 I C -0.763 175.339 176.117 -0.026 0.000 0.999 7 I CA -0.625 60.673 61.300 -0.002 0.000 1.163 7 I CB 1.081 39.085 38.000 0.006 0.000 1.316 7 I HN 0.387 nan 8.210 nan 0.000 0.454 8 I N 5.722 126.284 120.570 -0.014 0.000 2.291 8 I HA 0.451 4.621 4.170 -0.000 0.000 0.292 8 I C 0.744 176.845 176.117 -0.026 0.000 1.064 8 I CA -0.341 60.943 61.300 -0.026 0.000 1.269 8 I CB 0.084 38.105 38.000 0.035 0.000 1.418 8 I HN 0.842 nan 8.210 nan 0.000 0.485 9 G N 4.795 113.563 108.800 -0.052 0.000 2.992 9 G HA2 0.115 4.075 3.960 -0.000 0.000 0.677 9 G HA3 0.115 4.075 3.960 -0.000 0.000 0.677 9 G C 0.052 174.912 174.900 -0.067 0.000 1.191 9 G CA -0.373 44.695 45.100 -0.054 0.000 1.178 9 G HN 0.915 nan 8.290 nan 0.000 0.506 10 A N 1.415 124.181 122.820 -0.091 0.000 2.648 10 A HA 0.699 5.019 4.320 -0.000 0.000 0.269 10 A C 1.573 179.060 177.584 -0.162 0.000 1.392 10 A CA 1.258 53.233 52.037 -0.103 0.000 1.019 10 A CB -0.317 18.623 19.000 -0.100 0.000 1.009 10 A HN 1.921 nan 8.150 nan 0.000 0.565 11 G N -1.067 107.627 108.800 -0.176 0.000 2.504 11 G HA2 0.392 4.352 3.960 -0.000 0.000 0.257 11 G HA3 0.392 4.352 3.960 -0.000 0.000 0.257 11 G C 0.593 175.305 174.900 -0.313 0.000 1.451 11 G CA -0.406 44.505 45.100 -0.315 0.000 1.059 11 G HN 0.161 nan 8.290 nan 0.000 0.550 12 F N -0.676 119.146 119.950 -0.214 0.000 2.069 12 F HA -0.096 4.431 4.527 -0.000 0.000 0.298 12 F C 2.958 178.670 175.800 -0.148 0.000 1.113 12 F CA 1.116 58.900 58.000 -0.360 0.000 1.214 12 F CB -0.969 37.570 39.000 -0.769 0.000 0.978 12 F HN 0.020 nan 8.300 nan 0.000 0.474 13 V N -0.004 119.988 119.914 0.130 0.000 2.295 13 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 13 V C 2.692 178.838 176.094 0.087 0.000 1.049 13 V CA 2.008 64.386 62.300 0.130 0.000 1.024 13 V CB -1.594 30.285 31.823 0.093 0.000 0.648 13 V HN 0.476 nan 8.190 nan 0.000 0.447 14 G N 0.394 109.216 108.800 0.037 0.000 2.446 14 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.217 14 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.217 14 G C 1.891 176.817 174.900 0.043 0.000 1.168 14 G CA 1.504 46.619 45.100 0.025 0.000 0.771 14 G HN 0.643 nan 8.290 nan 0.000 0.551 15 S N -0.051 115.666 115.700 0.028 0.000 2.383 15 S HA -0.098 4.372 4.470 -0.000 0.000 0.227 15 S C 2.236 176.920 174.600 0.140 0.000 1.026 15 S CA 2.015 60.247 58.200 0.052 0.000 0.981 15 S CB -0.744 62.460 63.200 0.006 0.000 0.818 15 S HN 0.264 nan 8.310 nan 0.000 0.472 16 T N 2.133 116.796 114.554 0.183 0.000 2.821 16 T HA -0.042 4.308 4.350 -0.000 0.000 0.267 16 T C 1.955 176.807 174.700 0.254 0.000 1.046 16 T CA 1.809 64.073 62.100 0.274 0.000 1.139 16 T CB -0.898 68.149 68.868 0.300 0.000 0.871 16 T HN 0.560 nan 8.240 nan 0.000 0.454 17 T N 2.056 116.718 114.554 0.179 0.000 2.746 17 T HA -0.017 4.333 4.350 -0.000 0.000 0.267 17 T C 2.413 177.227 174.700 0.190 0.000 1.039 17 T CA 1.117 63.316 62.100 0.164 0.000 1.142 17 T CB -0.504 68.425 68.868 0.102 0.000 0.866 17 T HN 0.428 nan 8.240 nan 0.000 0.444 18 A N 0.863 123.773 122.820 0.149 0.000 1.902 18 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 18 A C 2.036 179.707 177.584 0.145 0.000 1.181 18 A CA 1.947 54.052 52.037 0.114 0.000 0.623 18 A CB -1.016 18.029 19.000 0.075 0.000 0.818 18 A HN 0.749 nan 8.150 nan 0.000 0.443 19 H N -3.063 116.054 119.070 0.078 0.000 2.319 19 H HA -0.245 4.311 4.556 -0.000 0.000 0.299 19 H C 2.030 177.374 175.328 0.026 0.000 1.092 19 H CA 1.688 57.768 56.048 0.052 0.000 1.302 19 H CB -0.195 29.650 29.762 0.139 0.000 1.373 19 H HN 0.697 nan 8.280 nan 0.000 0.497 20 W N 1.437 122.719 121.300 -0.029 0.000 2.355 20 W HA -0.175 4.485 4.660 -0.000 0.000 0.309 20 W C 2.220 178.673 176.519 -0.110 0.000 1.206 20 W CA 1.521 58.792 57.345 -0.124 0.000 1.284 20 W CB -0.425 28.997 29.460 -0.063 0.000 1.145 20 W HN 0.150 nan 8.180 nan 0.000 0.502 21 L N 0.115 121.418 121.223 0.133 0.000 2.042 21 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 21 L C 2.654 179.381 176.870 -0.238 0.000 1.076 21 L CA 1.453 56.283 54.840 -0.018 0.000 0.749 21 L CB -1.462 40.647 42.059 0.083 0.000 0.893 21 L HN 0.078 nan 8.230 nan 0.000 0.432 22 A N 0.108 122.750 122.820 -0.296 0.000 1.877 22 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 22 A C 2.542 179.569 177.584 -0.929 0.000 1.186 22 A CA 1.657 53.321 52.037 -0.623 0.000 0.620 22 A CB -0.776 17.769 19.000 -0.758 0.000 0.822 22 A HN 0.388 nan 8.150 nan 0.000 0.443 23 A N -0.759 121.617 122.820 -0.740 0.000 2.024 23 A HA -0.135 4.184 4.320 -0.000 0.000 0.220 23 A C 1.838 179.195 177.584 -0.379 0.000 1.164 23 A CA 1.751 53.510 52.037 -0.464 0.000 0.643 23 A CB -0.243 18.541 19.000 -0.360 0.000 0.806 23 A HN 0.319 nan 8.150 nan 0.000 0.451 24 K N -0.313 119.764 120.400 -0.537 0.000 2.404 24 K HA 0.107 4.427 4.320 -0.000 0.000 0.194 24 K C -0.211 176.233 176.600 -0.260 0.000 1.023 24 K CA 0.278 56.279 56.287 -0.476 0.000 1.094 24 K CB -0.034 31.982 32.500 -0.808 0.000 0.841 24 K HN 0.657 nan 8.250 nan 0.000 0.523 25 E N 0.700 120.776 120.200 -0.207 0.000 2.360 25 E HA -0.221 4.129 4.350 -0.000 0.000 0.238 25 E C 0.434 176.991 176.600 -0.071 0.000 1.186 25 E CA 0.060 56.410 56.400 -0.083 0.000 0.719 25 E CB -1.727 27.971 29.700 -0.003 0.000 1.236 25 E HN 0.279 nan 8.360 nan 0.000 0.386 26 L N -0.783 120.379 121.223 -0.101 0.000 2.376 26 L HA 0.053 4.393 4.340 -0.000 0.000 0.219 26 L C 1.257 178.121 176.870 -0.010 0.000 1.133 26 L CA 1.016 55.828 54.840 -0.046 0.000 0.816 26 L CB 0.042 42.084 42.059 -0.028 0.000 0.933 26 L HN 0.412 nan 8.230 nan 0.000 0.449 27 G N -1.594 107.199 108.800 -0.011 0.000 2.336 27 G HA2 0.008 3.968 3.960 -0.000 0.000 0.300 27 G HA3 0.008 3.968 3.960 -0.000 0.000 0.300 27 G C -1.839 173.069 174.900 0.013 0.000 1.375 27 G CA -0.942 44.164 45.100 0.010 0.000 0.885 27 G HN -0.199 nan 8.290 nan 0.000 0.599 28 D N -0.072 120.341 120.400 0.022 0.000 2.414 28 D HA 0.435 5.075 4.640 -0.000 0.000 0.242 28 D C 0.306 176.612 176.300 0.011 0.000 1.129 28 D CA 0.660 54.672 54.000 0.021 0.000 0.885 28 D CB 1.410 42.219 40.800 0.015 0.000 1.198 28 D HN 0.373 nan 8.370 nan 0.000 0.437 29 I N 1.250 121.823 120.570 0.005 0.000 2.433 29 I HA 0.231 4.401 4.170 -0.000 0.000 0.292 29 I C -0.444 175.665 176.117 -0.013 0.000 1.001 29 I CA -0.949 60.351 61.300 0.001 0.000 1.119 29 I CB 2.106 40.108 38.000 0.004 0.000 1.289 29 I HN -0.101 nan 8.210 nan 0.000 0.438 30 V N 6.809 126.714 119.914 -0.015 0.000 2.378 30 V HA 0.336 4.456 4.120 -0.000 0.000 0.288 30 V C -0.452 175.618 176.094 -0.040 0.000 1.016 30 V CA -0.592 61.687 62.300 -0.034 0.000 0.840 30 V CB 1.821 33.624 31.823 -0.034 0.000 0.994 30 V HN 0.398 nan 8.190 nan 0.000 0.431 31 L N 6.218 127.412 121.223 -0.049 0.000 2.264 31 L HA 0.633 4.973 4.340 -0.000 0.000 0.289 31 L C -0.612 176.203 176.870 -0.092 0.000 1.044 31 L CA 0.159 54.965 54.840 -0.056 0.000 0.807 31 L CB 1.180 43.214 42.059 -0.042 0.000 1.192 31 L HN 0.668 nan 8.230 nan 0.000 0.425 32 L N 4.810 125.960 121.223 -0.120 0.000 2.342 32 L HA 0.685 5.025 4.340 -0.000 0.000 0.271 32 L C -1.244 175.524 176.870 -0.169 0.000 1.008 32 L CA -0.234 54.493 54.840 -0.188 0.000 0.818 32 L CB 1.599 43.468 42.059 -0.318 0.000 1.296 32 L HN 0.648 nan 8.230 nan 0.000 0.427 33 D N 2.287 122.585 120.400 -0.170 0.000 2.623 33 D HA 0.230 4.869 4.640 -0.000 0.000 0.241 33 D C 0.473 176.707 176.300 -0.109 0.000 1.241 33 D CA -0.388 53.538 54.000 -0.123 0.000 0.788 33 D CB 1.978 42.717 40.800 -0.102 0.000 1.413 33 D HN 0.627 nan 8.370 nan 0.000 0.429 34 I N -0.873 119.657 120.570 -0.068 0.000 3.059 34 I HA 0.151 4.321 4.170 -0.000 0.000 0.270 34 I C 0.359 176.452 176.117 -0.040 0.000 1.238 34 I CA 0.099 61.376 61.300 -0.038 0.000 1.478 34 I CB 0.106 38.104 38.000 -0.004 0.000 1.097 34 I HN -0.074 nan 8.210 nan 0.000 0.455 35 V N 3.081 122.963 119.914 -0.053 0.000 2.432 35 V HA 0.130 4.250 4.120 -0.000 0.000 0.271 35 V C 0.432 176.494 176.094 -0.053 0.000 1.046 35 V CA -0.394 61.876 62.300 -0.050 0.000 0.945 35 V CB 0.856 32.643 31.823 -0.059 0.000 0.992 35 V HN 0.323 nan 8.190 nan 0.000 0.471 36 E N 3.468 123.643 120.200 -0.042 0.000 2.376 36 E HA 0.382 4.731 4.350 -0.000 0.000 0.266 36 E C 1.287 177.862 176.600 -0.041 0.000 1.009 36 E CA 0.951 57.327 56.400 -0.040 0.000 0.902 36 E CB 0.489 30.170 29.700 -0.030 0.000 0.972 36 E HN 0.938 nan 8.360 nan 0.000 0.439 37 G N 2.692 111.467 108.800 -0.043 0.000 2.383 37 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.229 37 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.229 37 G C 0.982 175.854 174.900 -0.047 0.000 1.089 37 G CA 0.194 45.270 45.100 -0.040 0.000 0.640 37 G HN 0.487 nan 8.290 nan 0.000 0.510 38 V N 3.388 123.268 119.914 -0.058 0.000 2.237 38 V HA -0.116 4.004 4.120 -0.000 0.000 0.245 38 V C 0.998 177.049 176.094 -0.071 0.000 1.046 38 V CA 2.959 65.216 62.300 -0.072 0.000 1.007 38 V CB -1.282 30.486 31.823 -0.091 0.000 0.638 38 V HN 0.536 nan 8.190 nan 0.000 0.445 39 P HA -0.170 nan 4.420 nan 0.000 0.217 39 P C 1.412 178.680 177.300 -0.053 0.000 1.151 39 P CA 1.412 64.471 63.100 -0.069 0.000 0.828 39 P CB 0.020 31.671 31.700 -0.082 0.000 0.788 40 Q N 0.133 119.903 119.800 -0.050 0.000 2.084 40 Q HA -0.054 4.286 4.340 -0.000 0.000 0.202 40 Q C 2.576 178.561 176.000 -0.025 0.000 0.978 40 Q CA 2.148 57.927 55.803 -0.039 0.000 0.844 40 Q CB -1.454 27.262 28.738 -0.037 0.000 0.898 40 Q HN 0.310 nan 8.270 nan 0.000 0.426 41 G N 0.578 109.362 108.800 -0.026 0.000 2.402 41 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 41 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 41 G C 1.206 176.100 174.900 -0.010 0.000 1.162 41 G CA 0.524 45.614 45.100 -0.016 0.000 0.777 41 G HN 0.215 nan 8.290 nan 0.000 0.539 42 K N 0.559 120.945 120.400 -0.023 0.000 2.097 42 K HA 0.104 4.424 4.320 -0.000 0.000 0.205 42 K C 2.897 179.502 176.600 0.008 0.000 1.050 42 K CA 0.857 57.135 56.287 -0.016 0.000 0.938 42 K CB -0.134 32.344 32.500 -0.037 0.000 0.718 42 K HN 0.265 nan 8.250 nan 0.000 0.442 43 A N 1.387 124.210 122.820 0.005 0.000 1.898 43 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 43 A C 2.072 179.700 177.584 0.072 0.000 1.181 43 A CA 1.027 53.078 52.037 0.024 0.000 0.620 43 A CB -0.433 18.558 19.000 -0.016 0.000 0.819 43 A HN 0.206 nan 8.150 nan 0.000 0.442 44 L N 0.258 121.515 121.223 0.057 0.000 2.093 44 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 44 L C 1.932 178.874 176.870 0.121 0.000 1.085 44 L CA 2.632 57.536 54.840 0.106 0.000 0.755 44 L CB -0.660 41.436 42.059 0.062 0.000 0.904 44 L HN 0.463 nan 8.230 nan 0.000 0.435 45 D N -0.810 119.631 120.400 0.068 0.000 2.097 45 D HA -0.229 4.411 4.640 -0.000 0.000 0.195 45 D C 2.157 178.492 176.300 0.059 0.000 0.989 45 D CA 1.529 55.557 54.000 0.046 0.000 0.827 45 D CB -0.177 40.636 40.800 0.021 0.000 0.966 45 D HN 0.291 nan 8.370 nan 0.000 0.456 46 L N -0.304 120.966 121.223 0.077 0.000 2.046 46 L HA -0.130 4.209 4.340 -0.000 0.000 0.208 46 L C 2.155 179.194 176.870 0.281 0.000 1.077 46 L CA 1.587 56.492 54.840 0.109 0.000 0.747 46 L CB -1.154 40.961 42.059 0.094 0.000 0.896 46 L HN 0.103 nan 8.230 nan 0.000 0.432 47 Y N 0.997 121.370 120.300 0.122 0.000 2.181 47 Y HA -0.199 4.351 4.550 -0.000 0.000 0.288 47 Y C 2.340 178.246 175.900 0.009 0.000 1.146 47 Y CA 2.008 60.179 58.100 0.117 0.000 1.164 47 Y CB -0.260 38.242 38.460 0.070 0.000 0.982 47 Y HN 0.422 nan 8.280 nan 0.000 0.515 48 E N -0.689 119.513 120.200 0.004 0.000 2.472 48 E HA -0.063 4.287 4.350 -0.000 0.000 0.200 48 E C 1.896 178.414 176.600 -0.137 0.000 1.046 48 E CA 0.493 56.824 56.400 -0.114 0.000 0.871 48 E CB -0.106 29.578 29.700 -0.027 0.000 0.806 48 E HN 0.506 nan 8.360 nan 0.000 0.533 49 A N 1.081 123.848 122.820 -0.088 0.000 2.178 49 A HA -0.045 4.274 4.320 -0.000 0.000 0.211 49 A C 2.218 179.657 177.584 -0.241 0.000 1.157 49 A CA 0.676 52.672 52.037 -0.068 0.000 0.780 49 A CB -0.180 18.857 19.000 0.060 0.000 0.828 49 A HN 0.271 nan 8.150 nan 0.000 0.476 50 S N 1.041 116.396 115.700 -0.575 0.000 2.374 50 S HA -0.119 4.351 4.470 -0.000 0.000 0.227 50 S C -0.411 173.791 174.600 -0.663 0.000 1.037 50 S CA 1.700 59.177 58.200 -1.205 0.000 1.024 50 S CB -1.729 60.624 63.200 -1.410 0.000 0.861 50 S HN 0.412 nan 8.310 nan 0.000 0.456 51 P HA 0.089 nan 4.420 nan 0.000 0.220 51 P C 1.304 178.494 177.300 -0.183 0.000 1.148 51 P CA 0.830 63.771 63.100 -0.266 0.000 0.803 51 P CB -0.112 31.463 31.700 -0.208 0.000 0.782 52 I N -0.653 119.822 120.570 -0.159 0.000 2.277 52 I HA -0.135 4.035 4.170 -0.000 0.000 0.243 52 I C 2.004 178.093 176.117 -0.046 0.000 1.094 52 I CA 1.352 62.606 61.300 -0.077 0.000 1.393 52 I CB -0.479 37.497 38.000 -0.039 0.000 1.078 52 I HN -0.083 nan 8.210 nan 0.000 0.417 53 E N 0.590 120.767 120.200 -0.037 0.000 2.371 53 E HA 0.030 4.380 4.350 -0.000 0.000 0.194 53 E C 1.223 177.848 176.600 0.042 0.000 1.012 53 E CA 0.548 56.991 56.400 0.072 0.000 0.860 53 E CB 0.163 30.038 29.700 0.292 0.000 0.811 53 E HN 0.579 nan 8.360 nan 0.000 0.502 54 G N 1.749 110.488 108.800 -0.102 0.000 2.160 54 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.244 54 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.244 54 G C -0.108 174.780 174.900 -0.019 0.000 1.022 54 G CA 0.408 45.459 45.100 -0.083 0.000 0.741 54 G HN 0.300 nan 8.290 nan 0.000 0.508 55 F N -0.672 119.262 119.950 -0.027 0.000 2.450 55 F HA 0.777 5.304 4.527 -0.000 0.000 0.332 55 F C -0.305 175.495 175.800 -0.001 0.000 1.093 55 F CA -2.453 55.537 58.000 -0.017 0.000 1.003 55 F CB 1.582 40.575 39.000 -0.012 0.000 1.151 55 F HN -0.082 nan 8.300 nan 0.000 0.474 56 D N 3.821 124.362 120.400 0.235 0.000 2.483 56 D HA 0.346 4.986 4.640 -0.000 0.000 0.281 56 D C -0.837 175.601 176.300 0.231 0.000 1.174 56 D CA 0.220 54.324 54.000 0.172 0.000 0.938 56 D CB 1.538 42.387 40.800 0.082 0.000 1.002 56 D HN 0.577 nan 8.370 nan 0.000 0.501 57 V N -1.322 118.808 119.914 0.361 0.000 2.925 57 V HA 0.584 4.704 4.120 -0.000 0.000 0.311 57 V C -0.193 176.075 176.094 0.289 0.000 1.104 57 V CA -1.245 61.203 62.300 0.246 0.000 0.954 57 V CB 2.561 34.478 31.823 0.157 0.000 1.022 57 V HN 0.042 nan 8.190 nan 0.000 0.427 58 R N 1.630 122.213 120.500 0.139 0.000 2.390 58 R HA 0.706 5.046 4.340 -0.000 0.000 0.291 58 R C -1.137 175.160 176.300 -0.006 0.000 1.070 58 R CA -0.431 55.682 56.100 0.021 0.000 1.014 58 R CB 1.644 31.919 30.300 -0.042 0.000 1.007 58 R HN 0.672 nan 8.270 nan 0.000 0.466 59 V N 2.892 122.738 119.914 -0.114 0.000 2.409 59 V HA 0.294 4.414 4.120 -0.000 0.000 0.290 59 V C -0.134 175.871 176.094 -0.147 0.000 1.017 59 V CA -0.705 61.570 62.300 -0.043 0.000 0.841 59 V CB 1.578 33.478 31.823 0.128 0.000 1.003 59 V HN 0.976 nan 8.190 nan 0.000 0.426 60 T N 1.186 115.679 114.554 -0.102 0.000 2.893 60 T HA 0.839 5.189 4.350 -0.000 0.000 0.291 60 T C -0.002 174.656 174.700 -0.071 0.000 1.028 60 T CA -0.550 61.487 62.100 -0.106 0.000 0.995 60 T CB 2.140 70.941 68.868 -0.111 0.000 1.051 60 T HN 0.825 nan 8.240 nan 0.000 0.470 61 G N -0.063 108.696 108.800 -0.068 0.000 2.400 61 G HA2 0.648 4.608 3.960 -0.000 0.000 0.333 61 G HA3 0.648 4.608 3.960 -0.000 0.000 0.333 61 G C -0.882 173.974 174.900 -0.073 0.000 1.143 61 G CA -0.673 44.388 45.100 -0.066 0.000 0.914 61 G HN 0.946 nan 8.290 nan 0.000 0.480 62 T N -0.987 113.513 114.554 -0.089 0.000 2.769 62 T HA 0.374 4.724 4.350 -0.000 0.000 0.306 62 T C -0.101 174.524 174.700 -0.124 0.000 1.400 62 T CA -0.669 61.373 62.100 -0.096 0.000 1.007 62 T CB 1.304 70.114 68.868 -0.097 0.000 1.392 62 T HN 0.442 nan 8.240 nan 0.000 0.500 63 N N 0.929 119.562 118.700 -0.111 0.000 2.171 63 N HA 0.225 4.965 4.740 -0.000 0.000 0.212 63 N C -0.630 174.806 175.510 -0.124 0.000 1.184 63 N CA -0.316 52.663 53.050 -0.120 0.000 0.888 63 N CB 0.463 38.909 38.487 -0.069 0.000 1.038 63 N HN 0.392 nan 8.380 nan 0.000 0.517 64 N N 0.048 118.678 118.700 -0.116 0.000 2.446 64 N HA 0.132 4.872 4.740 -0.000 0.000 0.265 64 N C -0.037 175.426 175.510 -0.078 0.000 0.975 64 N CA -0.457 52.560 53.050 -0.055 0.000 0.928 64 N CB 0.584 39.062 38.487 -0.014 0.000 1.160 64 N HN -0.035 nan 8.380 nan 0.000 0.495 65 Y N 2.368 122.661 120.300 -0.012 0.000 2.384 65 Y HA -0.099 4.451 4.550 -0.000 0.000 0.289 65 Y C 2.164 178.061 175.900 -0.005 0.000 1.152 65 Y CA 1.498 59.593 58.100 -0.009 0.000 1.258 65 Y CB -0.138 38.316 38.460 -0.010 0.000 0.979 65 Y HN 0.779 nan 8.280 nan 0.000 0.549 66 A N -0.241 122.654 122.820 0.124 0.000 2.070 66 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 66 A C 1.730 179.339 177.584 0.042 0.000 1.159 66 A CA 1.860 53.941 52.037 0.074 0.000 0.656 66 A CB -0.449 18.581 19.000 0.049 0.000 0.800 66 A HN 0.342 nan 8.150 nan 0.000 0.453 67 D N -0.649 119.761 120.400 0.015 0.000 2.363 67 D HA -0.055 4.585 4.640 -0.000 0.000 0.220 67 D C 1.729 178.029 176.300 -0.000 0.000 0.994 67 D CA 1.548 55.544 54.000 -0.007 0.000 0.890 67 D CB -0.130 40.648 40.800 -0.036 0.000 0.906 67 D HN 0.651 nan 8.370 nan 0.000 0.530 68 T N -2.258 112.310 114.554 0.022 0.000 3.086 68 T HA 0.385 4.735 4.350 -0.000 0.000 0.250 68 T C 0.939 175.674 174.700 0.058 0.000 1.074 68 T CA -0.319 61.803 62.100 0.037 0.000 0.988 68 T CB 0.197 69.103 68.868 0.064 0.000 0.988 68 T HN 0.027 nan 8.240 nan 0.000 0.530 69 A N 2.367 125.220 122.820 0.056 0.000 2.561 69 A HA 0.315 4.635 4.320 -0.000 0.000 0.234 69 A C 0.893 178.504 177.584 0.045 0.000 1.055 69 A CA -0.094 51.976 52.037 0.054 0.000 0.756 69 A CB -0.486 18.540 19.000 0.043 0.000 0.986 69 A HN 0.589 nan 8.150 nan 0.000 0.505 70 N N 0.273 119.003 118.700 0.049 0.000 2.754 70 N HA -0.136 4.604 4.740 -0.000 0.000 0.248 70 N C -0.322 175.214 175.510 0.043 0.000 1.093 70 N CA 1.231 54.305 53.050 0.041 0.000 0.699 70 N CB -1.612 36.891 38.487 0.027 0.000 1.016 70 N HN 0.594 nan 8.380 nan 0.000 0.552 71 S N 0.160 115.895 115.700 0.057 0.000 2.584 71 S HA 0.177 4.647 4.470 -0.000 0.000 0.273 71 S C 1.190 175.827 174.600 0.062 0.000 1.311 71 S CA -0.678 57.555 58.200 0.055 0.000 1.034 71 S CB 1.419 64.655 63.200 0.061 0.000 0.939 71 S HN 0.105 nan 8.310 nan 0.000 0.513 72 D N 0.674 121.106 120.400 0.053 0.000 2.213 72 D HA 0.061 4.701 4.640 -0.000 0.000 0.205 72 D C 0.101 176.442 176.300 0.069 0.000 0.961 72 D CA 1.058 55.090 54.000 0.054 0.000 0.853 72 D CB 0.347 41.173 40.800 0.043 0.000 0.967 72 D HN 0.189 nan 8.370 nan 0.000 0.496 73 V N 1.262 121.216 119.914 0.067 0.000 2.841 73 V HA 0.374 4.494 4.120 -0.000 0.000 0.310 73 V C -0.522 175.610 176.094 0.063 0.000 1.090 73 V CA -0.718 61.624 62.300 0.070 0.000 0.930 73 V CB 2.985 34.845 31.823 0.062 0.000 1.014 73 V HN -0.107 nan 8.190 nan 0.000 0.425 74 I N 3.902 124.508 120.570 0.059 0.000 2.410 74 I HA 0.491 4.661 4.170 -0.000 0.000 0.286 74 I C -0.734 175.398 176.117 0.026 0.000 1.009 74 I CA -0.792 60.533 61.300 0.042 0.000 1.111 74 I CB 2.022 40.042 38.000 0.034 0.000 1.262 74 I HN 0.264 nan 8.210 nan 0.000 0.443 75 V N 7.295 127.224 119.914 0.025 0.000 2.394 75 V HA 0.347 4.467 4.120 -0.000 0.000 0.282 75 V C -0.022 176.079 176.094 0.011 0.000 1.031 75 V CA -0.647 61.664 62.300 0.019 0.000 0.881 75 V CB 1.977 33.817 31.823 0.027 0.000 0.982 75 V HN 0.380 nan 8.190 nan 0.000 0.451 76 V N 4.600 124.515 119.914 0.002 0.000 2.313 76 V HA 0.429 4.549 4.120 -0.000 0.000 0.278 76 V C 0.486 176.581 176.094 0.001 0.000 1.017 76 V CA -0.215 62.085 62.300 0.000 0.000 0.823 76 V CB 1.425 33.240 31.823 -0.013 0.000 1.010 76 V HN 1.031 nan 8.190 nan 0.000 0.443 77 T N -0.799 113.756 114.554 0.001 0.000 3.630 77 T HA 0.178 4.528 4.350 -0.000 0.000 0.238 77 T C 0.600 175.294 174.700 -0.010 0.000 1.195 77 T CA 0.192 62.292 62.100 0.001 0.000 1.433 77 T CB 0.353 69.225 68.868 0.007 0.000 0.940 77 T HN 0.617 nan 8.240 nan 0.000 0.641 78 S N -0.746 114.949 115.700 -0.007 0.000 2.629 78 S HA 0.492 4.962 4.470 -0.000 0.000 0.236 78 S C 1.195 175.789 174.600 -0.010 0.000 1.010 78 S CA -0.322 57.871 58.200 -0.013 0.000 0.981 78 S CB 0.082 63.282 63.200 -0.001 0.000 0.919 78 S HN 0.764 nan 8.310 nan 0.000 0.514 79 G N 1.168 109.964 108.800 -0.006 0.000 2.667 79 G HA2 0.570 4.530 3.960 -0.000 0.000 0.250 79 G HA3 0.570 4.530 3.960 -0.000 0.000 0.250 79 G C 0.106 175.003 174.900 -0.005 0.000 1.212 79 G CA -0.099 44.999 45.100 -0.004 0.000 0.874 79 G HN 0.693 nan 8.290 nan 0.000 0.561 89 E N 0.700 120.901 120.200 0.003 0.000 2.110 89 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 89 E C 0.421 177.022 176.600 0.001 0.000 0.988 89 E CA 1.738 58.139 56.400 0.001 0.000 0.804 89 E CB 0.005 29.705 29.700 0.000 0.000 0.745 89 E HN 0.378 nan 8.360 nan 0.000 0.458 90 D N 0.660 121.061 120.400 0.002 0.000 2.097 90 D HA -0.182 4.458 4.640 -0.000 0.000 0.195 90 D C 2.093 178.394 176.300 0.002 0.000 0.989 90 D CA 0.764 54.765 54.000 0.001 0.000 0.827 90 D CB -0.248 40.553 40.800 0.002 0.000 0.966 90 D HN 0.208 nan 8.370 nan 0.000 0.456 91 L N 1.233 122.457 121.223 0.003 0.000 1.989 91 L HA -0.148 4.192 4.340 -0.000 0.000 0.211 91 L C 2.282 179.154 176.870 0.003 0.000 1.071 91 L CA 1.401 56.243 54.840 0.004 0.000 0.749 91 L CB -0.575 41.488 42.059 0.006 0.000 0.890 91 L HN -0.016 nan 8.230 nan 0.000 0.431 92 I N -0.535 120.037 120.570 0.003 0.000 2.163 92 I HA -0.320 3.850 4.170 -0.000 0.000 0.243 92 I C 2.518 178.636 176.117 0.000 0.000 1.085 92 I CA 1.581 62.882 61.300 0.002 0.000 1.347 92 I CB -0.469 37.531 38.000 0.000 0.000 1.044 92 I HN 0.287 nan 8.210 nan 0.000 0.408 93 K N 1.357 121.757 120.400 -0.000 0.000 2.002 93 K HA -0.130 4.190 4.320 -0.000 0.000 0.209 93 K C 1.885 178.485 176.600 -0.001 0.000 1.048 93 K CA 1.780 58.066 56.287 -0.001 0.000 0.930 93 K CB -0.724 31.776 32.500 -0.001 0.000 0.714 93 K HN 0.109 nan 8.250 nan 0.000 0.438 94 V N 2.035 121.948 119.914 -0.001 0.000 2.287 94 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 94 V C 2.151 178.244 176.094 -0.002 0.000 1.053 94 V CA 2.240 64.539 62.300 -0.002 0.000 1.027 94 V CB -0.683 31.140 31.823 -0.001 0.000 0.646 94 V HN 0.423 nan 8.190 nan 0.000 0.447 95 N N 0.153 118.852 118.700 -0.001 0.000 2.244 95 N HA -0.095 4.645 4.740 -0.000 0.000 0.183 95 N C 1.911 177.418 175.510 -0.004 0.000 1.016 95 N CA 1.492 54.541 53.050 -0.002 0.000 0.866 95 N CB -0.228 38.260 38.487 0.001 0.000 0.980 95 N HN 0.512 nan 8.380 nan 0.000 0.430 96 A N 1.622 124.440 122.820 -0.003 0.000 1.902 96 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 96 A C 1.838 179.418 177.584 -0.007 0.000 1.181 96 A CA 1.463 53.498 52.037 -0.003 0.000 0.623 96 A CB -0.324 18.676 19.000 -0.000 0.000 0.818 96 A HN 0.132 nan 8.150 nan 0.000 0.443 97 D N 0.022 120.418 120.400 -0.007 0.000 2.117 97 D HA -0.112 4.528 4.640 -0.000 0.000 0.197 97 D C 1.918 178.211 176.300 -0.010 0.000 0.987 97 D CA 1.230 55.225 54.000 -0.009 0.000 0.829 97 D CB -0.322 40.475 40.800 -0.006 0.000 0.961 97 D HN 0.522 nan 8.370 nan 0.000 0.460 98 I N 0.979 121.545 120.570 -0.006 0.000 2.179 98 I HA -0.231 3.938 4.170 -0.000 0.000 0.242 98 I C 2.359 178.472 176.117 -0.006 0.000 1.088 98 I CA 1.051 62.350 61.300 -0.002 0.000 1.357 98 I CB -0.329 37.672 38.000 0.000 0.000 1.051 98 I HN -0.030 nan 8.210 nan 0.000 0.409 99 T N 0.223 114.769 114.554 -0.014 0.000 2.708 99 T HA -0.214 4.136 4.350 -0.000 0.000 0.266 99 T C 2.018 176.692 174.700 -0.043 0.000 1.037 99 T CA 1.295 63.380 62.100 -0.026 0.000 1.146 99 T CB -0.299 68.552 68.868 -0.028 0.000 0.865 99 T HN 0.294 nan 8.240 nan 0.000 0.435 100 R N 0.905 121.382 120.500 -0.039 0.000 2.091 100 R HA -0.074 4.266 4.340 -0.000 0.000 0.238 100 R C 2.591 178.847 176.300 -0.073 0.000 1.136 100 R CA 1.503 57.572 56.100 -0.052 0.000 0.959 100 R CB -0.461 29.818 30.300 -0.036 0.000 0.856 100 R HN 0.378 nan 8.270 nan 0.000 0.437 101 A N 0.374 123.159 122.820 -0.060 0.000 1.877 101 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 101 A C 2.511 180.014 177.584 -0.135 0.000 1.186 101 A CA 1.582 53.570 52.037 -0.081 0.000 0.620 101 A CB -0.916 18.064 19.000 -0.034 0.000 0.822 101 A HN 0.592 nan 8.150 nan 0.000 0.443 102 C N -0.370 118.895 119.300 -0.059 0.000 2.436 102 C HA -0.081 4.379 4.460 -0.000 0.000 0.277 102 C C 2.562 177.478 174.990 -0.123 0.000 1.241 102 C CA 0.886 59.896 59.018 -0.013 0.000 1.721 102 C CB -1.077 26.701 27.740 0.064 0.000 2.043 102 C HN 0.583 nan 8.230 nan 0.000 0.472 103 I N 2.297 122.795 120.570 -0.120 0.000 2.252 103 I HA -0.109 4.061 4.170 -0.000 0.000 0.245 103 I C 2.667 178.670 176.117 -0.189 0.000 1.102 103 I CA 2.098 63.302 61.300 -0.159 0.000 1.385 103 I CB -1.671 36.230 38.000 -0.165 0.000 1.064 103 I HN 0.451 nan 8.210 nan 0.000 0.414 104 S N 0.501 116.094 115.700 -0.178 0.000 2.442 104 S HA -0.190 4.280 4.470 -0.000 0.000 0.236 104 S C 1.735 176.210 174.600 -0.209 0.000 1.007 104 S CA 0.922 59.025 58.200 -0.161 0.000 0.965 104 S CB -0.333 62.791 63.200 -0.128 0.000 0.773 104 S HN 0.584 nan 8.310 nan 0.000 0.504 105 Q N 0.285 119.869 119.800 -0.360 0.000 2.324 105 Q HA 0.372 4.712 4.340 -0.000 0.000 0.207 105 Q C 2.482 178.266 176.000 -0.361 0.000 0.928 105 Q CA 0.768 56.273 55.803 -0.497 0.000 0.890 105 Q CB -0.182 27.915 28.738 -1.069 0.000 1.001 105 Q HN 0.681 nan 8.270 nan 0.000 0.517 106 A N 1.238 123.889 122.820 -0.281 0.000 1.903 106 A HA 0.111 4.431 4.320 -0.000 0.000 0.213 106 A C 2.284 179.874 177.584 0.009 0.000 1.185 106 A CA 1.142 53.185 52.037 0.011 0.000 0.628 106 A CB -0.634 18.448 19.000 0.137 0.000 0.830 106 A HN 0.313 nan 8.150 nan 0.000 0.446 107 A N 0.717 123.494 122.820 -0.073 0.000 1.873 107 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 107 A C 0.198 177.882 177.584 0.167 0.000 1.193 107 A CA 2.139 54.147 52.037 -0.049 0.000 0.629 107 A CB -1.856 16.980 19.000 -0.273 0.000 0.826 107 A HN 0.434 nan 8.150 nan 0.000 0.447 108 P HA -0.105 nan 4.420 nan 0.000 0.219 108 P C 1.175 178.527 177.300 0.087 0.000 1.146 108 P CA 0.859 64.015 63.100 0.093 0.000 0.808 108 P CB -0.099 31.619 31.700 0.031 0.000 0.779 109 L N -2.346 118.926 121.223 0.082 0.000 2.418 109 L HA 0.053 4.392 4.340 -0.000 0.000 0.218 109 L C 0.537 177.462 176.870 0.091 0.000 1.125 109 L CA 0.884 55.771 54.840 0.077 0.000 0.835 109 L CB -0.172 41.936 42.059 0.080 0.000 0.953 109 L HN -0.176 nan 8.230 nan 0.000 0.454 110 S N -0.158 115.624 115.700 0.138 0.000 2.128 110 S HA 0.223 4.693 4.470 -0.000 0.000 0.157 110 S C -1.668 173.062 174.600 0.217 0.000 1.650 110 S CA -0.739 57.549 58.200 0.146 0.000 1.269 110 S CB 0.847 64.135 63.200 0.147 0.000 1.227 110 S HN 0.042 nan 8.310 nan 0.000 0.405 111 P HA -0.094 nan 4.420 nan 0.000 0.219 111 P C 0.391 177.479 177.300 -0.353 0.000 1.146 111 P CA 1.141 64.169 63.100 -0.119 0.000 0.808 111 P CB 0.126 31.767 31.700 -0.099 0.000 0.779 112 N N -0.473 118.147 118.700 -0.134 0.000 2.268 112 N HA 0.181 4.921 4.740 -0.000 0.000 0.204 112 N C 0.690 176.189 175.510 -0.020 0.000 1.124 112 N CA -0.017 52.959 53.050 -0.124 0.000 0.838 112 N CB 0.388 38.837 38.487 -0.063 0.000 0.994 112 N HN 0.146 nan 8.380 nan 0.000 0.489 113 A N 0.432 123.315 122.820 0.103 0.000 2.304 113 A HA 0.504 4.824 4.320 -0.000 0.000 0.271 113 A C 0.223 177.963 177.584 0.261 0.000 1.091 113 A CA -0.317 51.833 52.037 0.188 0.000 0.812 113 A CB 0.852 19.981 19.000 0.215 0.000 1.056 113 A HN -0.018 nan 8.150 nan 0.000 0.489 114 V N 2.201 122.219 119.914 0.172 0.000 2.394 114 V HA 0.281 4.401 4.120 -0.000 0.000 0.282 114 V C -0.096 176.071 176.094 0.123 0.000 1.031 114 V CA -0.086 62.309 62.300 0.158 0.000 0.881 114 V CB 1.097 32.981 31.823 0.102 0.000 0.982 114 V HN 0.649 nan 8.190 nan 0.000 0.451 115 I N 6.090 126.717 120.570 0.095 0.000 2.331 115 I HA 0.433 4.603 4.170 -0.000 0.000 0.292 115 I C -0.387 175.733 176.117 0.006 0.000 0.998 115 I CA -0.194 61.111 61.300 0.007 0.000 1.267 115 I CB 1.270 39.205 38.000 -0.108 0.000 1.386 115 I HN 0.420 nan 8.210 nan 0.000 0.476 116 I N 6.983 127.556 120.570 0.004 0.000 2.390 116 I HA 0.292 4.462 4.170 -0.000 0.000 0.283 116 I C -0.207 175.902 176.117 -0.013 0.000 1.016 116 I CA -0.510 60.793 61.300 0.004 0.000 1.151 116 I CB 1.085 39.097 38.000 0.021 0.000 1.293 116 I HN 0.398 nan 8.210 nan 0.000 0.458 117 M N 5.497 125.077 119.600 -0.033 0.000 2.274 117 M HA 0.298 4.778 4.480 -0.000 0.000 0.344 117 M C 0.693 176.985 176.300 -0.014 0.000 1.161 117 M CA -0.172 55.104 55.300 -0.039 0.000 1.126 117 M CB 1.780 34.333 32.600 -0.078 0.000 1.522 117 M HN 0.379 nan 8.290 nan 0.000 0.461 118 V N 0.633 120.545 119.914 -0.003 0.000 3.408 118 V HA 0.089 4.209 4.120 -0.000 0.000 0.263 118 V C 0.649 176.755 176.094 0.020 0.000 1.503 118 V CA -0.155 62.155 62.300 0.017 0.000 1.046 118 V CB -0.128 31.707 31.823 0.020 0.000 0.851 118 V HN 0.812 nan 8.190 nan 0.000 0.435 119 N N 2.270 120.973 118.700 0.006 0.000 2.353 119 N HA 0.010 4.750 4.740 -0.000 0.000 0.248 119 N C -0.352 175.168 175.510 0.016 0.000 1.240 119 N CA 0.467 53.521 53.050 0.006 0.000 0.862 119 N CB 0.234 38.718 38.487 -0.004 0.000 1.086 119 N HN 0.510 nan 8.380 nan 0.000 0.453 120 N N 1.594 120.305 118.700 0.019 0.000 2.456 120 N HA 0.276 5.016 4.740 -0.000 0.000 0.296 120 N C -2.577 172.944 175.510 0.019 0.000 1.102 120 N CA -1.501 51.567 53.050 0.029 0.000 0.924 120 N CB 1.353 39.855 38.487 0.026 0.000 1.186 120 N HN 0.359 nan 8.380 nan 0.000 0.492 121 P HA -0.045 nan 4.420 nan 0.000 0.276 121 P C 0.829 178.150 177.300 0.036 0.000 1.264 121 P CA -0.212 62.910 63.100 0.037 0.000 0.769 121 P CB 0.962 32.680 31.700 0.030 0.000 0.840 122 L N 3.861 125.117 121.223 0.055 0.000 1.963 122 L HA -0.216 4.124 4.340 -0.000 0.000 0.220 122 L C 1.465 178.343 176.870 0.014 0.000 1.076 122 L CA 2.407 57.269 54.840 0.037 0.000 0.772 122 L CB -1.107 40.989 42.059 0.062 0.000 0.892 122 L HN 0.316 nan 8.230 nan 0.000 0.435 123 D N -0.141 120.279 120.400 0.033 0.000 2.104 123 D HA -0.170 4.470 4.640 -0.000 0.000 0.194 123 D C 2.123 178.489 176.300 0.111 0.000 0.994 123 D CA 1.650 55.706 54.000 0.094 0.000 0.830 123 D CB -0.024 40.855 40.800 0.133 0.000 0.959 123 D HN 0.500 nan 8.370 nan 0.000 0.452 124 A N 0.939 123.805 122.820 0.076 0.000 1.902 124 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 124 A C 2.171 179.787 177.584 0.053 0.000 1.181 124 A CA 1.307 53.381 52.037 0.062 0.000 0.623 124 A CB -0.354 18.657 19.000 0.018 0.000 0.818 124 A HN 0.094 nan 8.150 nan 0.000 0.443 125 M N -0.289 119.317 119.600 0.009 0.000 2.296 125 M HA -0.066 4.414 4.480 -0.000 0.000 0.265 125 M C 2.014 178.263 176.300 -0.085 0.000 1.064 125 M CA 1.681 56.968 55.300 -0.020 0.000 1.109 125 M CB -1.780 30.807 32.600 -0.022 0.000 1.396 125 M HN 0.425 nan 8.290 nan 0.000 0.430 126 T N -0.517 113.938 114.554 -0.164 0.000 2.857 126 T HA -0.149 4.201 4.350 -0.000 0.000 0.266 126 T C 1.686 176.029 174.700 -0.595 0.000 1.048 126 T CA 0.978 62.830 62.100 -0.414 0.000 1.139 126 T CB -0.413 68.120 68.868 -0.559 0.000 0.874 126 T HN 0.301 nan 8.240 nan 0.000 0.455 127 Y N 1.663 121.680 120.300 -0.471 0.000 2.181 127 Y HA -0.059 4.491 4.550 -0.000 0.000 0.288 127 Y C 2.108 177.962 175.900 -0.076 0.000 1.146 127 Y CA 0.753 58.785 58.100 -0.112 0.000 1.164 127 Y CB -0.524 38.052 38.460 0.194 0.000 0.982 127 Y HN 0.083 nan 8.280 nan 0.000 0.515 128 L N 0.556 121.887 121.223 0.180 0.000 2.046 128 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 128 L C 2.428 179.276 176.870 -0.036 0.000 1.077 128 L CA 2.167 57.068 54.840 0.100 0.000 0.747 128 L CB -1.358 40.733 42.059 0.054 0.000 0.896 128 L HN 0.244 nan 8.230 nan 0.000 0.432 129 A N -0.609 122.145 122.820 -0.110 0.000 1.933 129 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 129 A C 2.444 179.909 177.584 -0.197 0.000 1.175 129 A CA 1.755 53.693 52.037 -0.166 0.000 0.628 129 A CB -1.079 17.806 19.000 -0.191 0.000 0.814 129 A HN 0.581 nan 8.150 nan 0.000 0.444 130 A N -0.131 122.566 122.820 -0.206 0.000 1.877 130 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 130 A C 1.935 179.422 177.584 -0.161 0.000 1.186 130 A CA 1.618 53.549 52.037 -0.177 0.000 0.620 130 A CB -0.530 18.372 19.000 -0.164 0.000 0.822 130 A HN 0.631 nan 8.150 nan 0.000 0.443 131 E N -0.343 119.764 120.200 -0.156 0.000 2.031 131 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 131 E C 2.041 178.602 176.600 -0.065 0.000 0.994 131 E CA 1.466 57.809 56.400 -0.095 0.000 0.800 131 E CB -0.347 29.344 29.700 -0.016 0.000 0.752 131 E HN 0.383 nan 8.360 nan 0.000 0.447 132 V N 1.612 121.482 119.914 -0.073 0.000 2.343 132 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 132 V C 2.576 178.613 176.094 -0.095 0.000 1.051 132 V CA 2.102 64.356 62.300 -0.077 0.000 1.036 132 V CB -0.674 31.095 31.823 -0.091 0.000 0.654 132 V HN 0.362 nan 8.190 nan 0.000 0.451 133 S N 0.042 115.646 115.700 -0.161 0.000 2.414 133 S HA 0.109 4.579 4.470 -0.000 0.000 0.227 133 S C 1.862 176.506 174.600 0.073 0.000 1.022 133 S CA 1.063 59.137 58.200 -0.211 0.000 0.958 133 S CB -0.032 62.739 63.200 -0.716 0.000 0.797 133 S HN 1.285 nan 8.310 nan 0.000 0.493 134 G N 0.485 109.319 108.800 0.056 0.000 2.162 134 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.260 134 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.260 134 G C -0.069 174.966 174.900 0.225 0.000 0.976 134 G CA 0.231 45.395 45.100 0.105 0.000 0.655 134 G HN 0.440 nan 8.290 nan 0.000 0.533 135 F N 1.077 120.994 119.950 -0.054 0.000 2.490 135 F HA 0.448 4.975 4.527 -0.000 0.000 0.336 135 F C -1.184 174.588 175.800 -0.047 0.000 1.178 135 F CA -2.351 55.625 58.000 -0.040 0.000 1.301 135 F CB -0.098 38.886 39.000 -0.027 0.000 1.175 135 F HN -0.129 nan 8.300 nan 0.000 0.593 136 P HA 0.036 nan 4.420 nan 0.000 0.268 136 P C 0.487 177.835 177.300 0.079 0.000 1.204 136 P CA -0.114 63.012 63.100 0.043 0.000 0.768 136 P CB 0.587 32.290 31.700 0.006 0.000 0.842 137 K N 2.431 122.848 120.400 0.029 0.000 2.160 137 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 137 K C 1.332 178.007 176.600 0.125 0.000 1.047 137 K CA 1.706 58.025 56.287 0.054 0.000 0.930 137 K CB -0.291 32.196 32.500 -0.022 0.000 0.720 137 K HN 0.479 nan 8.250 nan 0.000 0.450 138 E N 0.245 120.501 120.200 0.094 0.000 2.265 138 E HA -0.108 4.242 4.350 -0.000 0.000 0.196 138 E C 1.341 178.009 176.600 0.112 0.000 0.996 138 E CA 0.844 57.300 56.400 0.094 0.000 0.832 138 E CB -0.064 29.673 29.700 0.062 0.000 0.756 138 E HN 0.211 nan 8.360 nan 0.000 0.491 139 R N 0.063 120.643 120.500 0.133 0.000 2.427 139 R HA 0.208 4.548 4.340 -0.000 0.000 0.262 139 R C -0.631 175.781 176.300 0.186 0.000 0.943 139 R CA 0.010 56.208 56.100 0.163 0.000 1.081 139 R CB 0.882 31.293 30.300 0.186 0.000 1.166 139 R HN -0.073 nan 8.270 nan 0.000 0.534 140 V N 3.241 123.255 119.914 0.166 0.000 2.419 140 V HA 0.398 4.518 4.120 -0.000 0.000 0.287 140 V C -0.152 176.033 176.094 0.151 0.000 1.017 140 V CA -0.794 61.566 62.300 0.101 0.000 0.844 140 V CB 1.371 33.220 31.823 0.044 0.000 1.011 140 V HN 0.152 nan 8.190 nan 0.000 0.429 141 I N 1.361 121.982 120.570 0.085 0.000 3.239 141 I HA 1.082 5.252 4.170 -0.000 0.000 0.314 141 I C 0.077 176.205 176.117 0.018 0.000 1.126 141 I CA -0.949 60.423 61.300 0.120 0.000 0.973 141 I CB 2.672 40.748 38.000 0.127 0.000 1.252 141 I HN 0.565 nan 8.210 nan 0.000 0.463 142 G N 1.374 110.196 108.800 0.037 0.000 2.524 142 G HA2 0.446 4.406 3.960 -0.000 0.000 0.310 142 G HA3 0.446 4.406 3.960 -0.000 0.000 0.310 142 G C -1.695 173.210 174.900 0.007 0.000 1.279 142 G CA -0.411 44.688 45.100 -0.002 0.000 0.974 142 G HN 0.608 nan 8.290 nan 0.000 0.484 143 Q N 0.513 120.317 119.800 0.006 0.000 2.303 143 Q HA 0.640 4.980 4.340 -0.000 0.000 0.257 143 Q C 0.069 176.083 176.000 0.023 0.000 0.941 143 Q CA 0.050 55.857 55.803 0.007 0.000 0.931 143 Q CB 1.407 30.152 28.738 0.013 0.000 1.215 143 Q HN 0.697 nan 8.270 nan 0.000 0.437 144 A N 3.280 126.082 122.820 -0.030 0.000 1.472 144 A HA 0.204 4.524 4.320 -0.000 0.000 0.214 144 A C 1.312 178.794 177.584 -0.171 0.000 1.836 144 A CA 0.692 52.659 52.037 -0.117 0.000 1.436 144 A CB -0.689 18.076 19.000 -0.392 0.000 1.362 144 A HN 0.681 nan 8.150 nan 0.000 0.359 145 G N 0.318 109.010 108.800 -0.180 0.000 2.422 145 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.218 145 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.218 145 G C 1.422 176.273 174.900 -0.083 0.000 1.146 145 G CA 1.730 46.738 45.100 -0.153 0.000 0.769 145 G HN 0.457 nan 8.290 nan 0.000 0.547 146 V N 0.678 120.557 119.914 -0.058 0.000 2.343 146 V HA -0.145 3.975 4.120 -0.000 0.000 0.247 146 V C 2.669 178.740 176.094 -0.038 0.000 1.051 146 V CA 1.710 63.981 62.300 -0.048 0.000 1.036 146 V CB -0.383 31.409 31.823 -0.051 0.000 0.654 146 V HN 0.385 nan 8.190 nan 0.000 0.451 147 L N 0.176 121.396 121.223 -0.006 0.000 2.027 147 L HA -0.120 4.220 4.340 -0.000 0.000 0.206 147 L C 2.105 178.987 176.870 0.020 0.000 1.074 147 L CA 2.038 56.885 54.840 0.011 0.000 0.745 147 L CB -0.882 41.217 42.059 0.067 0.000 0.898 147 L HN 0.266 nan 8.230 nan 0.000 0.433 148 D N 0.132 120.565 120.400 0.056 0.000 2.117 148 D HA -0.160 4.480 4.640 -0.000 0.000 0.197 148 D C 2.162 178.469 176.300 0.012 0.000 0.987 148 D CA 1.603 55.632 54.000 0.049 0.000 0.829 148 D CB -0.160 40.651 40.800 0.019 0.000 0.961 148 D HN 0.520 nan 8.370 nan 0.000 0.460 149 A N 0.891 123.701 122.820 -0.017 0.000 1.969 149 A HA 0.023 4.343 4.320 -0.000 0.000 0.218 149 A C 2.283 179.877 177.584 0.018 0.000 1.169 149 A CA 1.828 53.870 52.037 0.007 0.000 0.635 149 A CB -0.450 18.535 19.000 -0.024 0.000 0.810 149 A HN 0.228 nan 8.150 nan 0.000 0.445 150 A N 0.042 122.836 122.820 -0.044 0.000 1.898 150 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 150 A C 2.254 179.720 177.584 -0.197 0.000 1.181 150 A CA 1.385 53.362 52.037 -0.099 0.000 0.620 150 A CB -0.437 18.500 19.000 -0.105 0.000 0.819 150 A HN 0.536 nan 8.150 nan 0.000 0.442 151 R N -2.064 118.299 120.500 -0.227 0.000 2.073 151 R HA -0.161 4.179 4.340 -0.000 0.000 0.234 151 R C 2.195 178.036 176.300 -0.765 0.000 1.134 151 R CA 1.729 57.504 56.100 -0.541 0.000 0.952 151 R CB -0.662 29.453 30.300 -0.309 0.000 0.850 151 R HN 0.688 nan 8.270 nan 0.000 0.433 152 Y N 1.914 122.003 120.300 -0.352 0.000 2.128 152 Y HA -0.264 4.286 4.550 -0.000 0.000 0.284 152 Y C 2.255 178.060 175.900 -0.158 0.000 1.154 152 Y CA 1.675 59.691 58.100 -0.140 0.000 1.149 152 Y CB -0.110 38.335 38.460 -0.026 0.000 0.976 152 Y HN -0.113 nan 8.280 nan 0.000 0.505 153 R N -0.823 119.611 120.500 -0.110 0.000 2.096 153 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 153 R C 2.197 178.351 176.300 -0.245 0.000 1.127 153 R CA 1.836 57.835 56.100 -0.170 0.000 0.968 153 R CB -0.619 29.645 30.300 -0.060 0.000 0.861 153 R HN 0.311 nan 8.270 nan 0.000 0.440 154 T N 0.839 115.199 114.554 -0.324 0.000 2.674 154 T HA -0.101 4.249 4.350 -0.000 0.000 0.265 154 T C 1.360 175.954 174.700 -0.177 0.000 1.039 154 T CA 1.339 63.266 62.100 -0.289 0.000 1.150 154 T CB -0.229 68.404 68.868 -0.392 0.000 0.864 154 T HN 0.056 nan 8.240 nan 0.000 0.427 155 F N 1.180 121.050 119.950 -0.134 0.000 2.134 155 F HA 0.012 4.539 4.527 -0.000 0.000 0.299 155 F C 2.290 177.973 175.800 -0.195 0.000 1.097 155 F CA -0.213 57.702 58.000 -0.142 0.000 1.264 155 F CB -1.068 37.856 39.000 -0.127 0.000 1.001 155 F HN 0.113 nan 8.300 nan 0.000 0.479 156 I N 0.260 120.738 120.570 -0.153 0.000 2.202 156 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 156 I C 2.640 178.660 176.117 -0.160 0.000 1.091 156 I CA 1.452 62.613 61.300 -0.233 0.000 1.368 156 I CB -1.744 35.996 38.000 -0.432 0.000 1.058 156 I HN 0.088 nan 8.210 nan 0.000 0.410 157 A N 0.489 123.216 122.820 -0.155 0.000 1.908 157 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 157 A C 2.456 179.997 177.584 -0.073 0.000 1.181 157 A CA 1.979 53.941 52.037 -0.127 0.000 0.627 157 A CB -0.664 18.267 19.000 -0.115 0.000 0.818 157 A HN 0.424 nan 8.150 nan 0.000 0.445 158 M N -1.079 118.499 119.600 -0.036 0.000 2.117 158 M HA -0.172 4.308 4.480 -0.000 0.000 0.262 158 M C 2.062 178.359 176.300 -0.004 0.000 1.065 158 M CA 2.375 57.671 55.300 -0.006 0.000 1.114 158 M CB -0.090 32.530 32.600 0.033 0.000 1.361 158 M HN 0.449 nan 8.290 nan 0.000 0.408 159 E N 0.424 120.620 120.200 -0.006 0.000 2.072 159 E HA -0.077 4.273 4.350 -0.000 0.000 0.191 159 E C 1.625 178.232 176.600 0.011 0.000 0.985 159 E CA 1.813 58.213 56.400 -0.000 0.000 0.801 159 E CB -0.232 29.466 29.700 -0.005 0.000 0.750 159 E HN 0.542 nan 8.360 nan 0.000 0.452 160 A N -0.437 122.378 122.820 -0.008 0.000 2.169 160 A HA 0.308 4.628 4.320 -0.000 0.000 0.212 160 A C 1.632 179.238 177.584 0.038 0.000 1.153 160 A CA 0.890 52.946 52.037 0.032 0.000 0.756 160 A CB -0.679 18.268 19.000 -0.089 0.000 0.813 160 A HN 0.496 nan 8.150 nan 0.000 0.471 161 G N -0.744 108.057 108.800 0.002 0.000 2.256 161 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.272 161 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.272 161 G C 0.133 175.032 174.900 -0.003 0.000 1.076 161 G CA 0.711 45.815 45.100 0.007 0.000 0.882 161 G HN 1.822 nan 8.290 nan 0.000 0.497 162 V N -3.490 116.400 119.914 -0.040 0.000 3.141 162 V HA 0.927 5.047 4.120 -0.000 0.000 0.312 162 V C 0.707 176.765 176.094 -0.061 0.000 1.157 162 V CA -0.312 61.957 62.300 -0.053 0.000 1.041 162 V CB 1.509 33.268 31.823 -0.105 0.000 1.071 162 V HN 1.320 nan 8.190 nan 0.000 0.441 163 S N 0.249 115.918 115.700 -0.051 0.000 2.560 163 S HA 0.174 4.643 4.470 -0.000 0.000 0.284 163 S C 1.137 175.698 174.600 -0.066 0.000 1.327 163 S CA 0.019 58.190 58.200 -0.048 0.000 1.055 163 S CB 1.060 64.240 63.200 -0.033 0.000 0.868 163 S HN 1.984 nan 8.310 nan 0.000 0.506 164 V N 2.641 122.518 119.914 -0.062 0.000 2.913 164 V HA -0.006 4.113 4.120 -0.000 0.000 0.260 164 V C 1.800 177.857 176.094 -0.061 0.000 1.098 164 V CA 1.613 63.869 62.300 -0.074 0.000 1.121 164 V CB -1.029 30.749 31.823 -0.075 0.000 0.714 164 V HN 0.903 nan 8.190 nan 0.000 0.487 165 E N 0.582 120.755 120.200 -0.046 0.000 2.347 165 E HA -0.117 4.233 4.350 -0.000 0.000 0.196 165 E C 1.010 177.590 176.600 -0.033 0.000 1.008 165 E CA 1.136 57.517 56.400 -0.032 0.000 0.852 165 E CB -0.051 29.638 29.700 -0.019 0.000 0.783 165 E HN 0.694 nan 8.360 nan 0.000 0.505 166 D N 0.151 120.523 120.400 -0.048 0.000 2.363 166 D HA 0.055 4.695 4.640 -0.000 0.000 0.214 166 D C -0.262 175.993 176.300 -0.075 0.000 1.093 166 D CA 0.173 54.142 54.000 -0.051 0.000 0.837 166 D CB 1.010 41.778 40.800 -0.054 0.000 0.948 166 D HN -0.090 nan 8.370 nan 0.000 0.507 167 V N 1.691 121.557 119.914 -0.080 0.000 2.398 167 V HA 0.294 4.414 4.120 -0.000 0.000 0.286 167 V C 0.022 176.098 176.094 -0.030 0.000 1.026 167 V CA -0.578 61.671 62.300 -0.085 0.000 0.868 167 V CB 1.954 33.702 31.823 -0.125 0.000 0.982 167 V HN -0.101 nan 8.190 nan 0.000 0.443 168 Q N 2.769 122.573 119.800 0.006 0.000 2.413 168 Q HA 0.900 5.240 4.340 -0.000 0.000 0.276 168 Q C -0.789 175.267 176.000 0.094 0.000 1.099 168 Q CA -0.832 54.995 55.803 0.039 0.000 0.814 168 Q CB 3.079 31.836 28.738 0.032 0.000 1.379 168 Q HN 0.879 nan 8.270 nan 0.000 0.436 169 A N 1.454 124.331 122.820 0.095 0.000 2.604 169 A HA 0.721 5.041 4.320 -0.000 0.000 0.295 169 A C -1.789 175.808 177.584 0.022 0.000 1.067 169 A CA -0.549 51.551 52.037 0.105 0.000 0.683 169 A CB 1.888 21.021 19.000 0.221 0.000 1.281 169 A HN 0.616 nan 8.150 nan 0.000 0.407 170 M N 1.368 120.966 119.600 -0.003 0.000 2.535 170 M HA 0.861 5.341 4.480 -0.000 0.000 0.314 170 M C -1.586 174.639 176.300 -0.125 0.000 1.153 170 M CA -1.038 54.228 55.300 -0.056 0.000 0.924 170 M CB 1.353 33.925 32.600 -0.046 0.000 1.710 170 M HN 1.025 nan 8.290 nan 0.000 0.451 171 L N 1.506 122.634 121.223 -0.158 0.000 2.720 171 L HA 0.846 5.186 4.340 -0.000 0.000 0.261 171 L C -1.310 175.431 176.870 -0.214 0.000 1.046 171 L CA -0.835 53.892 54.840 -0.188 0.000 0.886 171 L CB 1.488 43.423 42.059 -0.208 0.000 1.493 171 L HN 0.808 nan 8.230 nan 0.000 0.407 172 M N -0.891 118.564 119.600 -0.243 0.000 2.846 172 M HA 0.848 5.328 4.480 -0.000 0.000 0.282 172 M C 0.708 176.717 176.300 -0.484 0.000 1.266 172 M CA -0.113 54.985 55.300 -0.336 0.000 0.766 172 M CB 1.952 34.375 32.600 -0.295 0.000 1.739 172 M HN 1.177 nan 8.290 nan 0.000 0.442 173 G N 0.003 108.215 108.800 -0.979 0.000 2.650 173 G HA2 0.044 4.004 3.960 -0.000 0.000 0.264 173 G HA3 0.044 4.004 3.960 -0.000 0.000 0.264 173 G C -0.162 174.229 174.900 -0.849 0.000 1.263 173 G CA -0.184 44.102 45.100 -1.357 0.000 0.960 173 G HN 1.331 nan 8.290 nan 0.000 0.548 174 G N -2.131 106.380 108.800 -0.482 0.000 2.947 174 G HA2 0.635 4.595 3.960 -0.000 0.000 0.293 174 G HA3 0.635 4.595 3.960 -0.000 0.000 0.293 174 G C -0.971 173.741 174.900 -0.315 0.000 1.243 174 G CA 0.013 44.894 45.100 -0.365 0.000 0.802 174 G HN 0.841 nan 8.290 nan 0.000 0.560 175 H N -0.476 118.550 119.070 -0.075 0.000 2.508 175 H HA 0.512 5.068 4.556 -0.000 0.000 0.358 175 H C 1.378 176.689 175.328 -0.028 0.000 1.212 175 H CA 0.783 56.804 56.048 -0.045 0.000 1.356 175 H CB 1.005 30.751 29.762 -0.027 0.000 1.525 175 H HN 1.169 nan 8.280 nan 0.000 0.578 176 G N 1.740 110.627 108.800 0.146 0.000 2.660 176 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.321 176 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.321 176 G C 0.894 175.822 174.900 0.046 0.000 1.246 176 G CA 0.746 45.893 45.100 0.078 0.000 1.000 176 G HN 0.681 nan 8.290 nan 0.000 0.550 177 D N 1.493 121.916 120.400 0.038 0.000 2.309 177 D HA -0.015 4.625 4.640 -0.000 0.000 0.212 177 D C 2.204 178.517 176.300 0.023 0.000 0.968 177 D CA 1.428 55.445 54.000 0.029 0.000 0.882 177 D CB -0.110 40.707 40.800 0.029 0.000 0.918 177 D HN 0.750 nan 8.370 nan 0.000 0.503 178 E N -0.142 120.066 120.200 0.014 0.000 2.478 178 E HA 0.061 4.410 4.350 -0.000 0.000 0.194 178 E C 0.936 177.495 176.600 -0.069 0.000 1.045 178 E CA -0.290 56.106 56.400 -0.007 0.000 0.868 178 E CB 0.363 30.053 29.700 -0.017 0.000 0.885 178 E HN 0.228 nan 8.360 nan 0.000 0.505 179 M N 1.994 121.557 119.600 -0.060 0.000 2.228 179 M HA 0.057 4.537 4.480 -0.000 0.000 0.351 179 M C -0.767 175.486 176.300 -0.078 0.000 1.233 179 M CA 0.214 55.454 55.300 -0.101 0.000 1.129 179 M CB 0.709 33.279 32.600 -0.051 0.000 1.604 179 M HN -0.218 nan 8.290 nan 0.000 0.457 180 V N 8.563 128.405 119.914 -0.120 0.000 2.275 180 V HA 0.356 4.476 4.120 -0.000 0.000 0.272 180 V C -2.034 174.005 176.094 -0.092 0.000 1.028 180 V CA -1.417 60.838 62.300 -0.074 0.000 0.810 180 V CB 0.535 32.321 31.823 -0.062 0.000 1.043 180 V HN 0.730 nan 8.190 nan 0.000 0.453 181 P HA 0.276 nan 4.420 nan 0.000 0.275 181 P C -0.646 176.614 177.300 -0.066 0.000 1.228 181 P CA -0.115 62.925 63.100 -0.100 0.000 0.786 181 P CB 1.501 33.168 31.700 -0.056 0.000 0.927 182 L N 4.118 125.282 121.223 -0.098 0.000 2.551 182 L HA 0.241 4.581 4.340 -0.000 0.000 0.248 182 L C -1.778 175.114 176.870 0.038 0.000 1.509 182 L CA -1.544 53.324 54.840 0.047 0.000 0.842 182 L CB 1.605 43.739 42.059 0.125 0.000 1.087 182 L HN 0.128 nan 8.230 nan 0.000 0.512 183 P HA -0.175 nan 4.420 nan 0.000 0.217 183 P C 1.576 178.915 177.300 0.065 0.000 1.148 183 P CA 1.100 64.239 63.100 0.064 0.000 0.828 183 P CB 0.123 31.896 31.700 0.121 0.000 0.783 184 R N -0.878 119.625 120.500 0.004 0.000 2.152 184 R HA -0.073 4.266 4.340 -0.000 0.000 0.232 184 R C 0.432 176.538 176.300 -0.324 0.000 1.117 184 R CA 1.033 57.027 56.100 -0.177 0.000 0.981 184 R CB -0.505 29.619 30.300 -0.294 0.000 0.870 184 R HN 0.130 nan 8.270 nan 0.000 0.451 185 F N 0.994 120.952 119.950 0.013 0.000 2.899 185 F HA 0.246 4.773 4.527 -0.000 0.000 0.308 185 F C -0.315 175.495 175.800 0.017 0.000 1.221 185 F CA -0.437 57.570 58.000 0.012 0.000 1.265 185 F CB 0.743 39.739 39.000 -0.006 0.000 1.253 185 F HN -0.064 nan 8.300 nan 0.000 0.534 186 S N -0.269 115.517 115.700 0.143 0.000 2.540 186 S HA 0.853 5.323 4.470 -0.000 0.000 0.275 186 S C -0.677 173.994 174.600 0.119 0.000 1.123 186 S CA -0.958 57.343 58.200 0.168 0.000 0.907 186 S CB 1.582 64.966 63.200 0.307 0.000 1.081 186 S HN 0.319 nan 8.310 nan 0.000 0.476 187 C N 0.666 120.019 119.300 0.088 0.000 3.173 187 C HA 0.809 5.269 4.460 -0.000 0.000 0.310 187 C C -0.974 174.008 174.990 -0.014 0.000 1.306 187 C CA -1.035 58.015 59.018 0.054 0.000 1.426 187 C CB -0.041 27.737 27.740 0.063 0.000 1.800 187 C HN 0.945 nan 8.230 nan 0.000 0.470 188 I N 2.672 123.208 120.570 -0.057 0.000 2.420 188 I HA 0.366 4.536 4.170 -0.000 0.000 0.282 188 I C 0.857 176.954 176.117 -0.034 0.000 1.019 188 I CA 0.267 61.462 61.300 -0.174 0.000 1.130 188 I CB 1.586 39.224 38.000 -0.603 0.000 1.262 188 I HN 1.054 nan 8.210 nan 0.000 0.454 189 S N 4.829 120.520 115.700 -0.016 0.000 3.614 189 S HA -0.218 4.252 4.470 -0.000 0.000 0.360 189 S C 1.216 175.846 174.600 0.050 0.000 1.023 189 S CA 1.166 59.380 58.200 0.022 0.000 1.114 189 S CB -1.067 62.153 63.200 0.032 0.000 0.907 189 S HN 1.464 nan 8.310 nan 0.000 0.470 190 G N -0.676 108.154 108.800 0.050 0.000 2.199 190 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.254 190 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.254 190 G C 0.096 175.045 174.900 0.083 0.000 0.982 190 G CA 0.211 45.347 45.100 0.060 0.000 0.632 190 G HN 1.010 nan 8.290 nan 0.000 0.529 191 I N 2.272 122.920 120.570 0.129 0.000 2.353 191 I HA 0.347 4.517 4.170 -0.000 0.000 0.293 191 I C -2.051 174.201 176.117 0.224 0.000 0.992 191 I CA -2.514 58.903 61.300 0.195 0.000 1.268 191 I CB 1.568 39.772 38.000 0.339 0.000 1.387 191 I HN -0.176 nan 8.210 nan 0.000 0.478 192 P HA -0.053 nan 4.420 nan 0.000 0.262 192 P C 0.968 178.418 177.300 0.250 0.000 1.182 192 P CA 0.119 63.303 63.100 0.139 0.000 0.761 192 P CB 0.608 32.350 31.700 0.070 0.000 0.795 193 V N 3.021 123.048 119.914 0.190 0.000 2.490 193 V HA -0.247 3.873 4.120 -0.000 0.000 0.250 193 V C 2.179 178.422 176.094 0.249 0.000 1.061 193 V CA 2.633 65.058 62.300 0.209 0.000 1.064 193 V CB -1.289 30.614 31.823 0.134 0.000 0.670 193 V HN 0.690 nan 8.190 nan 0.000 0.461 194 S N -0.287 115.511 115.700 0.164 0.000 2.465 194 S HA -0.233 4.237 4.470 -0.000 0.000 0.241 194 S C 1.639 176.296 174.600 0.096 0.000 1.000 194 S CA 1.567 59.834 58.200 0.113 0.000 0.964 194 S CB -0.446 62.792 63.200 0.062 0.000 0.763 194 S HN 0.753 nan 8.310 nan 0.000 0.512 195 E N -0.353 119.915 120.200 0.112 0.000 2.371 195 E HA 0.111 4.461 4.350 -0.000 0.000 0.194 195 E C 0.804 177.323 176.600 -0.135 0.000 1.012 195 E CA 0.596 56.972 56.400 -0.041 0.000 0.860 195 E CB -0.050 29.569 29.700 -0.135 0.000 0.811 195 E HN 0.679 nan 8.360 nan 0.000 0.502 196 F N 0.003 119.955 119.950 0.003 0.000 2.559 196 F HA 0.145 4.672 4.527 -0.000 0.000 0.286 196 F C 0.850 176.648 175.800 -0.002 0.000 1.108 196 F CA 0.085 58.084 58.000 -0.001 0.000 1.436 196 F CB 0.667 39.664 39.000 -0.005 0.000 1.130 196 F HN -0.142 nan 8.300 nan 0.000 0.584 197 I N 0.625 121.315 120.570 0.199 0.000 2.378 197 I HA 0.427 4.597 4.170 -0.000 0.000 0.291 197 I C 0.351 176.511 176.117 0.072 0.000 0.992 197 I CA -1.547 59.818 61.300 0.109 0.000 1.154 197 I CB 0.620 38.672 38.000 0.086 0.000 1.315 197 I HN -0.119 nan 8.210 nan 0.000 0.448 198 A N 8.214 131.063 122.820 0.048 0.000 2.483 198 A HA 0.337 4.657 4.320 -0.000 0.000 0.238 198 A C -1.424 176.182 177.584 0.037 0.000 1.070 198 A CA -0.613 51.444 52.037 0.033 0.000 0.770 198 A CB -0.318 18.695 19.000 0.021 0.000 1.008 198 A HN 0.591 nan 8.150 nan 0.000 0.497 199 P HA -0.235 nan 4.420 nan 0.000 0.216 199 P C 1.019 178.338 177.300 0.033 0.000 1.157 199 P CA 1.791 64.912 63.100 0.035 0.000 0.880 199 P CB -0.011 31.704 31.700 0.026 0.000 0.791 200 D N -0.533 119.881 120.400 0.023 0.000 2.117 200 D HA -0.206 4.434 4.640 -0.000 0.000 0.197 200 D C 2.027 178.338 176.300 0.018 0.000 0.987 200 D CA 1.347 55.358 54.000 0.018 0.000 0.829 200 D CB -0.767 40.040 40.800 0.011 0.000 0.961 200 D HN 0.028 nan 8.370 nan 0.000 0.460 201 R N 0.058 120.569 120.500 0.018 0.000 2.092 201 R HA 0.005 4.345 4.340 -0.000 0.000 0.231 201 R C 2.370 178.685 176.300 0.025 0.000 1.119 201 R CA 0.577 56.685 56.100 0.013 0.000 0.970 201 R CB -0.876 29.432 30.300 0.013 0.000 0.864 201 R HN 0.253 nan 8.270 nan 0.000 0.440 202 L N 0.109 121.359 121.223 0.046 0.000 2.046 202 L HA 0.058 4.398 4.340 -0.000 0.000 0.208 202 L C 2.045 178.969 176.870 0.089 0.000 1.077 202 L CA 2.158 57.045 54.840 0.078 0.000 0.747 202 L CB -0.917 41.199 42.059 0.095 0.000 0.896 202 L HN 0.241 nan 8.230 nan 0.000 0.432 203 A N -1.169 121.689 122.820 0.063 0.000 1.933 203 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 203 A C 2.192 179.803 177.584 0.046 0.000 1.175 203 A CA 1.865 53.936 52.037 0.057 0.000 0.628 203 A CB -0.545 18.478 19.000 0.038 0.000 0.814 203 A HN 0.660 nan 8.150 nan 0.000 0.444 204 Q N -0.628 119.186 119.800 0.024 0.000 2.079 204 Q HA -0.051 4.289 4.340 -0.000 0.000 0.200 204 Q C 1.982 177.974 176.000 -0.014 0.000 0.974 204 Q CA 1.453 57.252 55.803 -0.006 0.000 0.840 204 Q CB -0.263 28.458 28.738 -0.028 0.000 0.898 204 Q HN 0.737 nan 8.270 nan 0.000 0.430 205 I N -0.147 120.433 120.570 0.016 0.000 2.315 205 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 205 I C 2.076 178.302 176.117 0.182 0.000 1.117 205 I CA 0.679 62.007 61.300 0.047 0.000 1.404 205 I CB -0.108 37.932 38.000 0.067 0.000 1.071 205 I HN 0.057 nan 8.210 nan 0.000 0.419 206 V N 0.665 120.696 119.914 0.195 0.000 2.343 206 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 206 V C 2.505 178.680 176.094 0.135 0.000 1.051 206 V CA 2.023 64.447 62.300 0.208 0.000 1.036 206 V CB -0.537 31.373 31.823 0.145 0.000 0.654 206 V HN 0.395 nan 8.190 nan 0.000 0.451 207 E N 0.629 120.876 120.200 0.079 0.000 2.077 207 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 207 E C 2.351 178.977 176.600 0.043 0.000 0.989 207 E CA 1.519 57.948 56.400 0.048 0.000 0.800 207 E CB -0.355 29.356 29.700 0.018 0.000 0.746 207 E HN 0.444 nan 8.360 nan 0.000 0.452 208 R N -0.662 119.841 120.500 0.005 0.000 2.120 208 R HA -0.105 4.235 4.340 -0.000 0.000 0.234 208 R C 1.917 178.309 176.300 0.153 0.000 1.123 208 R CA 1.828 57.896 56.100 -0.053 0.000 0.975 208 R CB -0.323 29.746 30.300 -0.385 0.000 0.866 208 R HN 0.207 nan 8.270 nan 0.000 0.446 209 T N 0.288 115.015 114.554 0.288 0.000 2.777 209 T HA -0.074 4.276 4.350 -0.000 0.000 0.266 209 T C 1.740 176.558 174.700 0.197 0.000 1.040 209 T CA 1.179 63.492 62.100 0.355 0.000 1.141 209 T CB -0.137 68.942 68.868 0.351 0.000 0.868 209 T HN 0.340 nan 8.240 nan 0.000 0.444 210 R N 1.085 121.665 120.500 0.135 0.000 2.091 210 R HA -0.012 4.328 4.340 -0.000 0.000 0.238 210 R C 1.864 178.214 176.300 0.084 0.000 1.136 210 R CA 1.149 57.304 56.100 0.092 0.000 0.959 210 R CB -0.090 30.248 30.300 0.063 0.000 0.856 210 R HN 0.336 nan 8.270 nan 0.000 0.437 211 K N -0.319 120.127 120.400 0.077 0.000 2.410 211 K HA 0.113 4.433 4.320 -0.000 0.000 0.200 211 K C 1.594 178.235 176.600 0.068 0.000 1.023 211 K CA 0.155 56.475 56.287 0.055 0.000 1.149 211 K CB 0.860 33.378 32.500 0.031 0.000 0.859 211 K HN 0.216 nan 8.250 nan 0.000 0.514 212 G N 1.506 110.375 108.800 0.115 0.000 2.469 212 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.219 212 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.219 212 G C 1.428 176.369 174.900 0.070 0.000 1.150 212 G CA 1.174 46.360 45.100 0.144 0.000 0.763 212 G HN 0.428 nan 8.290 nan 0.000 0.561 213 G N 0.615 109.426 108.800 0.019 0.000 2.402 213 G HA2 0.099 4.059 3.960 -0.000 0.000 0.216 213 G HA3 0.099 4.059 3.960 -0.000 0.000 0.216 213 G C 1.782 176.676 174.900 -0.010 0.000 1.162 213 G CA 1.298 46.379 45.100 -0.031 0.000 0.777 213 G HN 0.606 nan 8.290 nan 0.000 0.539 214 G N 0.403 109.204 108.800 0.002 0.000 2.422 214 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.218 214 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.218 214 G C 1.494 176.400 174.900 0.010 0.000 1.140 214 G CA 1.137 46.240 45.100 0.005 0.000 0.775 214 G HN 0.553 nan 8.290 nan 0.000 0.545 215 E N 0.084 120.296 120.200 0.020 0.000 2.085 215 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 215 E C 2.326 178.937 176.600 0.019 0.000 0.994 215 E CA 0.875 57.287 56.400 0.020 0.000 0.801 215 E CB -0.087 29.633 29.700 0.033 0.000 0.743 215 E HN 0.339 nan 8.360 nan 0.000 0.453 216 I N 0.751 121.333 120.570 0.021 0.000 2.286 216 I HA -0.177 3.993 4.170 -0.000 0.000 0.245 216 I C 2.503 178.625 176.117 0.008 0.000 1.104 216 I CA 0.631 61.940 61.300 0.014 0.000 1.397 216 I CB -1.082 36.923 38.000 0.009 0.000 1.072 216 I HN 0.108 nan 8.210 nan 0.000 0.417 217 V N 1.825 121.743 119.914 0.005 0.000 2.332 217 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 217 V C 2.250 178.347 176.094 0.005 0.000 1.055 217 V CA 1.787 64.090 62.300 0.005 0.000 1.038 217 V CB -0.844 30.980 31.823 0.002 0.000 0.651 217 V HN 0.432 nan 8.190 nan 0.000 0.450 218 N N -0.072 118.631 118.700 0.005 0.000 2.309 218 N HA -0.059 4.681 4.740 -0.000 0.000 0.182 218 N C 1.721 177.234 175.510 0.005 0.000 1.018 218 N CA 1.167 54.219 53.050 0.004 0.000 0.876 218 N CB -0.241 38.248 38.487 0.003 0.000 0.972 218 N HN 0.423 nan 8.380 nan 0.000 0.434 219 L N 0.268 121.495 121.223 0.006 0.000 2.068 219 L HA 0.011 4.351 4.340 -0.000 0.000 0.204 219 L C 2.137 179.011 176.870 0.007 0.000 1.076 219 L CA 0.644 55.487 54.840 0.006 0.000 0.753 219 L CB -0.359 41.705 42.059 0.008 0.000 0.910 219 L HN 0.061 nan 8.230 nan 0.000 0.439 220 L N -0.806 120.421 121.223 0.007 0.000 2.093 220 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 220 L C 1.677 178.550 176.870 0.005 0.000 1.085 220 L CA 0.949 55.792 54.840 0.005 0.000 0.755 220 L CB -0.343 41.715 42.059 -0.000 0.000 0.904 220 L HN 0.287 nan 8.230 nan 0.000 0.435 221 K N -1.641 118.762 120.400 0.006 0.000 4.018 221 K HA -0.266 4.054 4.320 -0.000 0.000 0.416 221 K C 1.187 177.793 176.600 0.009 0.000 0.464 221 K CA 1.882 58.173 56.287 0.007 0.000 1.816 221 K CB -1.622 30.882 32.500 0.007 0.000 0.928 221 K HN 0.519 nan 8.250 nan 0.000 0.497 222 T N -1.632 112.928 114.554 0.010 0.000 3.182 222 T HA 0.505 4.855 4.350 -0.000 0.000 0.277 222 T C 0.303 175.016 174.700 0.021 0.000 1.013 222 T CA 0.236 62.346 62.100 0.017 0.000 0.900 222 T CB 1.268 70.148 68.868 0.020 0.000 1.098 222 T HN 0.511 nan 8.240 nan 0.000 0.543 223 G N 0.734 109.540 108.800 0.010 0.000 2.682 223 G HA2 0.634 4.593 3.960 -0.000 0.000 0.303 223 G HA3 0.634 4.593 3.960 -0.000 0.000 0.303 223 G C -1.300 173.605 174.900 0.010 0.000 1.341 223 G CA -0.348 44.757 45.100 0.007 0.000 0.784 223 G HN 0.680 nan 8.290 nan 0.000 0.497 224 S N -1.428 114.283 115.700 0.019 0.000 2.661 224 S HA 0.842 5.312 4.470 -0.000 0.000 0.285 224 S C 0.150 174.791 174.600 0.069 0.000 1.138 224 S CA -0.023 58.196 58.200 0.030 0.000 0.855 224 S CB 1.391 64.608 63.200 0.028 0.000 1.136 224 S HN 2.083 nan 8.310 nan 0.000 0.484 225 A N 0.475 123.317 122.820 0.037 0.000 2.466 225 A HA 0.540 4.860 4.320 -0.000 0.000 0.238 225 A C 0.137 177.773 177.584 0.088 0.000 1.074 225 A CA 0.286 52.329 52.037 0.010 0.000 0.774 225 A CB -0.611 18.368 19.000 -0.034 0.000 1.015 225 A HN 1.823 nan 8.150 nan 0.000 0.498 226 Y N -2.318 117.888 120.300 -0.156 0.000 2.472 226 Y HA 0.229 4.779 4.550 -0.000 0.000 0.283 226 Y C 1.126 176.933 175.900 -0.155 0.000 1.038 226 Y CA -0.176 57.826 58.100 -0.164 0.000 1.126 226 Y CB -0.392 37.951 38.460 -0.194 0.000 1.374 226 Y HN 0.419 nan 8.280 nan 0.000 0.576 227 Y N 1.909 121.917 120.300 -0.487 0.000 2.109 227 Y HA 0.034 4.584 4.550 -0.000 0.000 0.285 227 Y C 2.865 178.661 175.900 -0.173 0.000 1.131 227 Y CA 2.150 60.065 58.100 -0.308 0.000 1.121 227 Y CB -0.942 37.291 38.460 -0.378 0.000 0.987 227 Y HN 0.295 nan 8.280 nan 0.000 0.495 228 A N -0.017 122.800 122.820 -0.005 0.000 1.898 228 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 228 A C -0.110 177.443 177.584 -0.053 0.000 1.181 228 A CA 1.558 53.566 52.037 -0.050 0.000 0.620 228 A CB -1.837 17.126 19.000 -0.063 0.000 0.819 228 A HN 0.294 nan 8.150 nan 0.000 0.442 229 P HA -0.117 nan 4.420 nan 0.000 0.215 229 P C 1.726 179.017 177.300 -0.015 0.000 1.153 229 P CA 1.938 65.029 63.100 -0.014 0.000 0.853 229 P CB -0.071 31.633 31.700 0.007 0.000 0.788 230 A N -0.171 122.650 122.820 0.002 0.000 1.930 230 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 230 A C 2.289 179.816 177.584 -0.094 0.000 1.175 230 A CA 1.855 53.896 52.037 0.007 0.000 0.627 230 A CB -1.550 17.500 19.000 0.084 0.000 0.815 230 A HN 0.176 nan 8.150 nan 0.000 0.443 231 A N 0.019 122.746 122.820 -0.154 0.000 1.902 231 A HA 0.151 4.471 4.320 -0.000 0.000 0.217 231 A C 2.505 179.891 177.584 -0.330 0.000 1.181 231 A CA 2.095 53.923 52.037 -0.349 0.000 0.623 231 A CB -1.017 17.810 19.000 -0.287 0.000 0.818 231 A HN 1.016 nan 8.150 nan 0.000 0.443 232 A N -0.964 121.745 122.820 -0.185 0.000 1.877 232 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 232 A C 2.324 179.837 177.584 -0.119 0.000 1.186 232 A CA 2.351 54.306 52.037 -0.138 0.000 0.620 232 A CB -1.330 17.627 19.000 -0.072 0.000 0.822 232 A HN 0.433 nan 8.150 nan 0.000 0.443 233 T N 0.358 114.861 114.554 -0.086 0.000 2.708 233 T HA -0.030 4.320 4.350 -0.000 0.000 0.266 233 T C 2.223 176.889 174.700 -0.057 0.000 1.037 233 T CA 1.656 63.729 62.100 -0.046 0.000 1.146 233 T CB -0.489 68.373 68.868 -0.010 0.000 0.865 233 T HN 0.600 nan 8.240 nan 0.000 0.435 234 A N 1.074 123.822 122.820 -0.119 0.000 1.933 234 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 234 A C 2.259 179.747 177.584 -0.159 0.000 1.175 234 A CA 1.813 53.790 52.037 -0.099 0.000 0.628 234 A CB -0.724 18.142 19.000 -0.224 0.000 0.814 234 A HN 0.554 nan 8.150 nan 0.000 0.444 235 Q N -1.031 118.582 119.800 -0.313 0.000 2.124 235 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 235 Q C 2.073 178.045 176.000 -0.046 0.000 0.977 235 Q CA 1.613 57.295 55.803 -0.202 0.000 0.850 235 Q CB -0.165 28.442 28.738 -0.218 0.000 0.901 235 Q HN 0.737 nan 8.270 nan 0.000 0.429 236 M N -0.830 118.746 119.600 -0.040 0.000 2.132 236 M HA -0.150 4.330 4.480 -0.000 0.000 0.263 236 M C 2.117 178.438 176.300 0.035 0.000 1.065 236 M CA 0.911 56.212 55.300 0.002 0.000 1.122 236 M CB 0.028 32.627 32.600 -0.001 0.000 1.365 236 M HN 0.085 nan 8.290 nan 0.000 0.411 237 V N 0.502 120.446 119.914 0.049 0.000 2.343 237 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 237 V C 2.241 178.395 176.094 0.100 0.000 1.051 237 V CA 2.135 64.481 62.300 0.078 0.000 1.036 237 V CB -0.784 31.098 31.823 0.098 0.000 0.654 237 V HN 0.537 nan 8.190 nan 0.000 0.451 238 E N 0.287 120.571 120.200 0.140 0.000 2.077 238 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 238 E C 2.248 178.908 176.600 0.100 0.000 0.989 238 E CA 1.309 57.805 56.400 0.161 0.000 0.800 238 E CB -0.215 29.647 29.700 0.270 0.000 0.746 238 E HN 0.561 nan 8.360 nan 0.000 0.452 239 A N 0.526 123.392 122.820 0.076 0.000 1.908 239 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 239 A C 2.367 179.982 177.584 0.051 0.000 1.181 239 A CA 1.699 53.769 52.037 0.055 0.000 0.627 239 A CB -0.642 18.382 19.000 0.039 0.000 0.818 239 A HN 0.233 nan 8.150 nan 0.000 0.445 240 V N -0.047 119.900 119.914 0.054 0.000 2.255 240 V HA -0.203 3.917 4.120 -0.000 0.000 0.243 240 V C 2.547 178.670 176.094 0.049 0.000 1.038 240 V CA 1.778 64.109 62.300 0.051 0.000 1.008 240 V CB -0.849 31.006 31.823 0.054 0.000 0.645 240 V HN 0.563 nan 8.190 nan 0.000 0.449 241 L N -0.250 121.006 121.223 0.055 0.000 2.079 241 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 241 L C 2.192 179.087 176.870 0.042 0.000 1.081 241 L CA 1.355 56.224 54.840 0.048 0.000 0.752 241 L CB -0.509 41.581 42.059 0.053 0.000 0.896 241 L HN 0.274 nan 8.230 nan 0.000 0.433 242 K N -0.415 120.014 120.400 0.047 0.000 2.387 242 K HA 0.035 4.355 4.320 -0.000 0.000 0.198 242 K C -0.042 176.580 176.600 0.036 0.000 1.022 242 K CA 0.030 56.341 56.287 0.040 0.000 1.128 242 K CB -0.260 32.268 32.500 0.047 0.000 0.853 242 K HN 0.077 nan 8.250 nan 0.000 0.523 243 D N 1.894 122.316 120.400 0.037 0.000 2.704 243 D HA -0.180 4.460 4.640 -0.000 0.000 0.232 243 D C 0.291 176.609 176.300 0.031 0.000 1.183 243 D CA 0.661 54.680 54.000 0.032 0.000 0.647 243 D CB -0.652 40.164 40.800 0.026 0.000 1.013 243 D HN 0.196 nan 8.370 nan 0.000 0.415 244 K N 0.727 121.149 120.400 0.036 0.000 2.366 244 K HA -0.028 4.292 4.320 -0.000 0.000 0.198 244 K C 0.591 177.208 176.600 0.030 0.000 1.044 244 K CA 0.360 56.668 56.287 0.034 0.000 0.973 244 K CB 0.244 32.769 32.500 0.041 0.000 0.767 244 K HN 0.135 nan 8.250 nan 0.000 0.475 245 K N 1.365 121.782 120.400 0.029 0.000 3.239 245 K HA -0.142 4.178 4.320 -0.000 0.000 0.270 245 K C -0.911 175.704 176.600 0.024 0.000 1.049 245 K CA 0.567 56.869 56.287 0.025 0.000 0.769 245 K CB -1.448 31.066 32.500 0.023 0.000 1.305 245 K HN 0.154 nan 8.250 nan 0.000 0.469 246 R N -0.065 120.449 120.500 0.024 0.000 2.594 246 R HA 0.288 4.628 4.340 -0.000 0.000 0.272 246 R C 0.516 176.826 176.300 0.017 0.000 1.074 246 R CA -0.557 55.555 56.100 0.020 0.000 1.105 246 R CB 0.602 30.913 30.300 0.017 0.000 1.008 246 R HN 0.008 nan 8.270 nan 0.000 0.472 247 V N 5.647 125.569 119.914 0.014 0.000 2.333 247 V HA 0.388 4.508 4.120 -0.000 0.000 0.274 247 V C 0.295 176.391 176.094 0.003 0.000 1.028 247 V CA -0.160 62.147 62.300 0.012 0.000 0.851 247 V CB 0.489 32.322 31.823 0.016 0.000 1.000 247 V HN 0.688 nan 8.190 nan 0.000 0.456 248 M N 5.694 125.292 119.600 -0.003 0.000 2.644 248 M HA 0.662 5.142 4.480 -0.000 0.000 0.273 248 M C -3.177 173.106 176.300 -0.027 0.000 1.253 248 M CA -1.923 53.367 55.300 -0.017 0.000 0.852 248 M CB 2.781 35.370 32.600 -0.017 0.000 1.708 248 M HN 0.149 nan 8.290 nan 0.000 0.471 249 P HA 0.375 nan 4.420 nan 0.000 0.293 249 P C -1.171 176.092 177.300 -0.062 0.000 1.313 249 P CA -0.317 62.740 63.100 -0.072 0.000 0.787 249 P CB 1.286 32.920 31.700 -0.110 0.000 0.910 250 V N 0.414 120.304 119.914 -0.039 0.000 3.114 250 V HA 0.866 4.986 4.120 -0.000 0.000 0.308 250 V C -0.609 175.495 176.094 0.016 0.000 1.168 250 V CA -1.583 60.709 62.300 -0.012 0.000 1.015 250 V CB 1.718 33.555 31.823 0.024 0.000 1.050 250 V HN 0.544 nan 8.190 nan 0.000 0.433 251 A N 2.101 124.953 122.820 0.053 0.000 2.396 251 A HA 0.870 5.190 4.320 -0.000 0.000 0.279 251 A C 0.400 178.191 177.584 0.345 0.000 1.165 251 A CA 0.405 52.539 52.037 0.162 0.000 0.824 251 A CB -0.486 18.605 19.000 0.151 0.000 1.100 251 A HN 2.329 nan 8.150 nan 0.000 0.516 252 A N 2.321 125.306 122.820 0.275 0.000 2.479 252 A HA 0.639 4.959 4.320 -0.000 0.000 0.296 252 A C -1.049 176.344 177.584 -0.318 0.000 1.121 252 A CA -0.568 51.549 52.037 0.133 0.000 0.743 252 A CB 0.712 19.761 19.000 0.082 0.000 1.323 252 A HN 0.980 nan 8.150 nan 0.000 0.415 253 Y N 1.492 121.302 120.300 -0.818 0.000 2.393 253 Y HA 0.518 5.068 4.550 -0.000 0.000 0.338 253 Y C -0.459 175.251 175.900 -0.316 0.000 1.029 253 Y CA -0.253 57.320 58.100 -0.879 0.000 1.239 253 Y CB 0.302 38.295 38.460 -0.778 0.000 1.170 253 Y HN 0.492 nan 8.280 nan 0.000 0.515 254 L N 5.757 126.587 121.223 -0.654 0.000 2.325 254 L HA 0.416 4.756 4.340 -0.000 0.000 0.279 254 L C 0.442 176.985 176.870 -0.546 0.000 1.054 254 L CA -0.522 54.064 54.840 -0.423 0.000 0.804 254 L CB 1.566 43.489 42.059 -0.227 0.000 1.200 254 L HN 0.734 nan 8.230 nan 0.000 0.436 255 T N -2.371 112.007 114.554 -0.294 0.000 3.487 255 T HA 0.490 4.840 4.350 -0.000 0.000 0.287 255 T C 0.673 175.296 174.700 -0.130 0.000 1.004 255 T CA 0.155 62.132 62.100 -0.206 0.000 0.977 255 T CB 0.675 69.482 68.868 -0.102 0.000 1.180 255 T HN 0.957 nan 8.240 nan 0.000 0.490 256 G N 0.980 109.698 108.800 -0.136 0.000 2.901 256 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.194 256 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.194 256 G C -0.145 174.683 174.900 -0.120 0.000 1.020 256 G CA -0.821 44.213 45.100 -0.110 0.000 0.787 256 G HN 0.542 nan 8.290 nan 0.000 0.477 257 Q N 0.003 119.730 119.800 -0.122 0.000 2.286 257 Q HA 0.455 4.795 4.340 -0.000 0.000 0.290 257 Q C 0.439 176.394 176.000 -0.076 0.000 1.049 257 Q CA 0.506 56.207 55.803 -0.171 0.000 0.923 257 Q CB -0.181 28.517 28.738 -0.067 0.000 1.183 257 Q HN 0.600 nan 8.270 nan 0.000 0.383 258 Y N 0.307 120.550 120.300 -0.094 0.000 4.604 258 Y HA -0.306 4.244 4.550 -0.000 0.000 0.230 258 Y C 1.292 177.113 175.900 -0.131 0.000 1.066 258 Y CA 1.184 59.221 58.100 -0.105 0.000 1.990 258 Y CB -1.888 36.502 38.460 -0.116 0.000 1.619 258 Y HN 0.989 nan 8.280 nan 0.000 0.649 259 G N -0.612 108.157 108.800 -0.052 0.000 2.159 259 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.256 259 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.256 259 G C -0.048 174.796 174.900 -0.094 0.000 0.977 259 G CA 0.165 45.225 45.100 -0.067 0.000 0.652 259 G HN 0.477 nan 8.290 nan 0.000 0.531 260 L N 0.632 121.785 121.223 -0.116 0.000 2.295 260 L HA 0.561 4.901 4.340 -0.000 0.000 0.285 260 L C -0.139 176.631 176.870 -0.166 0.000 1.035 260 L CA -0.956 53.782 54.840 -0.170 0.000 0.806 260 L CB 1.392 43.285 42.059 -0.278 0.000 1.214 260 L HN 0.053 nan 8.230 nan 0.000 0.426 261 N N 1.608 120.215 118.700 -0.154 0.000 2.238 261 N HA 0.147 4.887 4.740 -0.000 0.000 0.302 261 N C -1.041 174.377 175.510 -0.153 0.000 1.072 261 N CA -0.582 52.369 53.050 -0.166 0.000 0.792 261 N CB 2.181 40.610 38.487 -0.097 0.000 1.425 261 N HN 0.628 nan 8.380 nan 0.000 0.478 262 D N 1.383 121.630 120.400 -0.256 0.000 2.904 262 D HA -0.197 4.443 4.640 -0.000 0.000 0.231 262 D C -1.154 175.231 176.300 0.142 0.000 1.185 262 D CA 0.941 54.919 54.000 -0.036 0.000 0.783 262 D CB -0.933 39.983 40.800 0.193 0.000 0.961 262 D HN 0.564 nan 8.370 nan 0.000 0.409 263 I N 0.886 121.442 120.570 -0.023 0.000 2.763 263 I HA 0.323 4.493 4.170 -0.000 0.000 0.292 263 I C -1.529 174.697 176.117 0.182 0.000 1.610 263 I CA -0.991 60.446 61.300 0.228 0.000 1.002 263 I CB 1.049 39.081 38.000 0.054 0.000 1.416 263 I HN -0.003 nan 8.210 nan 0.000 0.479 264 Y N 5.952 126.485 120.300 0.388 0.000 2.320 264 Y HA 0.629 5.179 4.550 -0.000 0.000 0.334 264 Y C -0.786 175.294 175.900 0.300 0.000 1.055 264 Y CA 0.137 58.429 58.100 0.320 0.000 1.143 264 Y CB 1.540 40.191 38.460 0.318 0.000 1.193 264 Y HN 0.404 nan 8.280 nan 0.000 0.477 265 F N 1.111 121.136 119.950 0.124 0.000 2.641 265 F HA 0.585 5.111 4.527 -0.000 0.000 0.308 265 F C -0.023 175.778 175.800 0.001 0.000 1.105 265 F CA -1.156 56.864 58.000 0.034 0.000 0.964 265 F CB 1.598 40.580 39.000 -0.030 0.000 1.294 265 F HN 0.501 nan 8.300 nan 0.000 0.442 266 G N 3.543 112.062 108.800 -0.469 0.000 2.335 266 G HA2 0.505 4.465 3.960 -0.000 0.000 0.268 266 G HA3 0.505 4.465 3.960 -0.000 0.000 0.268 266 G C -1.091 173.667 174.900 -0.236 0.000 1.228 266 G CA 0.259 45.159 45.100 -0.333 0.000 0.968 266 G HN 1.120 nan 8.290 nan 0.000 0.459 267 V N 0.591 120.453 119.914 -0.087 0.000 3.114 267 V HA 0.782 4.902 4.120 -0.000 0.000 0.308 267 V C -2.887 173.186 176.094 -0.035 0.000 1.168 267 V CA -3.041 59.224 62.300 -0.058 0.000 1.015 267 V CB 2.336 34.206 31.823 0.078 0.000 1.050 267 V HN 0.440 nan 8.190 nan 0.000 0.433 268 P HA 0.472 nan 4.420 nan 0.000 0.276 268 P C -0.557 176.755 177.300 0.020 0.000 1.235 268 P CA 0.082 63.170 63.100 -0.019 0.000 0.772 268 P CB 1.098 32.777 31.700 -0.035 0.000 0.871 269 V N 1.383 121.305 119.914 0.014 0.000 3.181 269 V HA 0.582 4.702 4.120 -0.000 0.000 0.308 269 V C -0.877 175.229 176.094 0.021 0.000 1.214 269 V CA -1.136 61.179 62.300 0.026 0.000 1.053 269 V CB 2.137 33.981 31.823 0.035 0.000 1.069 269 V HN 0.223 nan 8.190 nan 0.000 0.441 270 I N 2.550 123.135 120.570 0.024 0.000 2.312 270 I HA 0.463 4.633 4.170 -0.000 0.000 0.290 270 I C -0.906 175.228 176.117 0.027 0.000 1.008 270 I CA -0.512 60.802 61.300 0.023 0.000 1.226 270 I CB 1.544 39.557 38.000 0.021 0.000 1.371 270 I HN 0.531 nan 8.210 nan 0.000 0.468 271 L N 7.163 128.402 121.223 0.027 0.000 2.296 271 L HA 0.870 5.210 4.340 -0.000 0.000 0.286 271 L C 0.026 176.916 176.870 0.033 0.000 1.023 271 L CA 0.388 55.247 54.840 0.032 0.000 0.812 271 L CB 1.250 43.327 42.059 0.031 0.000 1.223 271 L HN 0.665 nan 8.230 nan 0.000 0.421 272 G N 2.267 111.088 108.800 0.035 0.000 2.871 272 G HA2 0.497 4.457 3.960 -0.000 0.000 0.282 272 G HA3 0.497 4.457 3.960 -0.000 0.000 0.282 272 G C 0.246 175.168 174.900 0.036 0.000 1.212 272 G CA 0.003 45.123 45.100 0.034 0.000 0.812 272 G HN 0.768 nan 8.290 nan 0.000 0.547 273 A N -0.765 122.074 122.820 0.032 0.000 1.948 273 A HA 0.161 4.480 4.320 -0.000 0.000 0.220 273 A C 2.219 179.822 177.584 0.030 0.000 1.177 273 A CA 2.615 54.670 52.037 0.030 0.000 0.636 273 A CB -0.830 18.184 19.000 0.024 0.000 0.815 273 A HN 1.567 nan 8.150 nan 0.000 0.449 274 G N -2.170 106.647 108.800 0.029 0.000 3.233 274 G HA2 0.459 4.419 3.960 -0.000 0.000 0.227 274 G HA3 0.459 4.419 3.960 -0.000 0.000 0.227 274 G C 1.009 175.934 174.900 0.042 0.000 1.175 274 G CA 0.665 45.782 45.100 0.029 0.000 0.781 274 G HN 1.543 nan 8.290 nan 0.000 0.542 275 G N -0.452 108.377 108.800 0.049 0.000 2.520 275 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.248 275 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.248 275 G C 0.027 174.961 174.900 0.056 0.000 1.161 275 G CA -0.149 44.989 45.100 0.062 0.000 0.946 275 G HN 0.750 nan 8.290 nan 0.000 0.565 276 V N 2.013 121.966 119.914 0.066 0.000 2.421 276 V HA 0.300 4.420 4.120 -0.000 0.000 0.271 276 V C 1.303 177.424 176.094 0.045 0.000 1.031 276 V CA 1.453 63.788 62.300 0.058 0.000 1.032 276 V CB 1.036 32.902 31.823 0.070 0.000 1.009 276 V HN 0.715 nan 8.190 nan 0.000 0.477 277 E N 3.370 123.591 120.200 0.036 0.000 2.452 277 E HA 0.183 4.533 4.350 -0.000 0.000 0.197 277 E C 0.518 177.132 176.600 0.023 0.000 1.022 277 E CA 0.139 56.556 56.400 0.027 0.000 0.890 277 E CB 0.603 30.318 29.700 0.024 0.000 0.918 277 E HN 0.615 nan 8.360 nan 0.000 0.496 278 K N 0.777 121.192 120.400 0.025 0.000 2.600 278 K HA 0.264 4.583 4.320 -0.000 0.000 0.262 278 K C -1.872 174.742 176.600 0.024 0.000 0.935 278 K CA -0.377 55.922 56.287 0.019 0.000 0.866 278 K CB 1.176 33.685 32.500 0.014 0.000 1.354 278 K HN -0.106 nan 8.250 nan 0.000 0.419 279 I N 5.834 126.417 120.570 0.022 0.000 2.312 279 I HA 0.251 4.421 4.170 -0.000 0.000 0.290 279 I C -0.113 176.020 176.117 0.027 0.000 1.008 279 I CA -0.884 60.438 61.300 0.037 0.000 1.226 279 I CB 0.990 39.014 38.000 0.040 0.000 1.371 279 I HN 0.414 nan 8.210 nan 0.000 0.468 280 L N 6.915 128.164 121.223 0.043 0.000 2.380 280 L HA 0.269 4.609 4.340 -0.000 0.000 0.273 280 L C 0.209 177.102 176.870 0.039 0.000 1.138 280 L CA -0.209 54.646 54.840 0.026 0.000 0.832 280 L CB 0.279 42.351 42.059 0.023 0.000 1.124 280 L HN 0.564 nan 8.230 nan 0.000 0.454 281 E N 4.520 124.677 120.200 -0.071 0.000 2.121 281 E HA 0.352 4.702 4.350 -0.000 0.000 0.255 281 E C -0.903 175.620 176.600 -0.128 0.000 0.906 281 E CA -0.355 55.886 56.400 -0.265 0.000 0.745 281 E CB 1.138 30.616 29.700 -0.371 0.000 1.155 281 E HN 0.444 nan 8.360 nan 0.000 0.424 282 L N 4.284 125.522 121.223 0.026 0.000 2.426 282 L HA 0.233 4.573 4.340 -0.000 0.000 0.271 282 L C -1.658 175.249 176.870 0.062 0.000 1.169 282 L CA -1.755 53.081 54.840 -0.007 0.000 0.836 282 L CB 0.035 41.937 42.059 -0.262 0.000 1.112 282 L HN 0.293 nan 8.230 nan 0.000 0.465 283 P HA 0.223 nan 4.420 nan 0.000 0.266 283 P C -0.741 176.687 177.300 0.212 0.000 1.586 283 P CA -0.174 63.005 63.100 0.131 0.000 1.088 283 P CB 0.223 31.997 31.700 0.124 0.000 1.584 284 L N 3.457 124.791 121.223 0.185 0.000 2.371 284 L HA 0.212 4.552 4.340 -0.000 0.000 0.272 284 L C 1.380 178.337 176.870 0.144 0.000 1.124 284 L CA -0.691 54.272 54.840 0.205 0.000 0.816 284 L CB 0.238 42.403 42.059 0.178 0.000 1.129 284 L HN 0.318 nan 8.230 nan 0.000 0.448 285 N N 0.798 119.580 118.700 0.136 0.000 2.364 285 N HA 0.047 4.787 4.740 -0.000 0.000 0.264 285 N C 0.458 176.010 175.510 0.070 0.000 1.263 285 N CA -0.510 52.592 53.050 0.086 0.000 0.959 285 N CB 0.386 38.913 38.487 0.068 0.000 1.204 285 N HN 0.530 nan 8.380 nan 0.000 0.550 286 E N -0.551 119.679 120.200 0.050 0.000 2.085 286 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 286 E C 1.217 177.842 176.600 0.041 0.000 0.994 286 E CA 1.593 58.017 56.400 0.040 0.000 0.801 286 E CB -0.150 29.568 29.700 0.029 0.000 0.743 286 E HN 0.641 nan 8.360 nan 0.000 0.453 287 E N 0.997 121.222 120.200 0.042 0.000 2.072 287 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 287 E C 1.855 178.484 176.600 0.048 0.000 0.985 287 E CA 1.148 57.572 56.400 0.040 0.000 0.801 287 E CB -0.032 29.690 29.700 0.037 0.000 0.750 287 E HN 0.305 nan 8.360 nan 0.000 0.452 288 E N 0.119 120.358 120.200 0.065 0.000 2.106 288 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 288 E C 2.013 178.650 176.600 0.062 0.000 0.984 288 E CA 0.972 57.416 56.400 0.074 0.000 0.806 288 E CB -0.135 29.636 29.700 0.117 0.000 0.750 288 E HN 0.283 nan 8.360 nan 0.000 0.458 289 M N 0.545 120.183 119.600 0.063 0.000 2.175 289 M HA -0.116 4.364 4.480 -0.000 0.000 0.264 289 M C 2.526 178.848 176.300 0.036 0.000 1.063 289 M CA 1.263 56.595 55.300 0.054 0.000 1.119 289 M CB -0.239 32.392 32.600 0.051 0.000 1.377 289 M HN 0.146 nan 8.290 nan 0.000 0.415 290 A N 0.731 123.571 122.820 0.034 0.000 1.902 290 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 290 A C 2.099 179.701 177.584 0.029 0.000 1.181 290 A CA 1.409 53.462 52.037 0.026 0.000 0.623 290 A CB -0.913 18.102 19.000 0.025 0.000 0.818 290 A HN 0.450 nan 8.150 nan 0.000 0.443 291 L N -1.024 120.220 121.223 0.035 0.000 2.017 291 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 291 L C 2.638 179.540 176.870 0.054 0.000 1.073 291 L CA 1.419 56.282 54.840 0.039 0.000 0.745 291 L CB -0.538 41.541 42.059 0.035 0.000 0.894 291 L HN 0.512 nan 8.230 nan 0.000 0.432 292 L N -0.088 121.169 121.223 0.056 0.000 2.046 292 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 292 L C 2.447 179.343 176.870 0.042 0.000 1.077 292 L CA 1.429 56.320 54.840 0.084 0.000 0.747 292 L CB -0.333 41.749 42.059 0.038 0.000 0.896 292 L HN 0.337 nan 8.230 nan 0.000 0.432 293 N N 0.327 119.030 118.700 0.006 0.000 2.166 293 N HA -0.151 4.589 4.740 -0.000 0.000 0.186 293 N C 1.818 177.329 175.510 0.002 0.000 1.019 293 N CA 1.473 54.510 53.050 -0.022 0.000 0.856 293 N CB -0.339 38.138 38.487 -0.015 0.000 0.993 293 N HN 0.506 nan 8.380 nan 0.000 0.426 294 A N 0.385 123.220 122.820 0.025 0.000 1.933 294 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 294 A C 2.484 180.102 177.584 0.056 0.000 1.175 294 A CA 1.910 53.966 52.037 0.032 0.000 0.628 294 A CB -0.754 18.264 19.000 0.032 0.000 0.814 294 A HN 0.343 nan 8.150 nan 0.000 0.444 295 S N -0.203 115.555 115.700 0.097 0.000 2.355 295 S HA -0.015 4.455 4.470 -0.000 0.000 0.222 295 S C 2.196 176.937 174.600 0.235 0.000 1.031 295 S CA 1.536 59.836 58.200 0.167 0.000 0.993 295 S CB -0.522 62.821 63.200 0.238 0.000 0.859 295 S HN 0.856 nan 8.310 nan 0.000 0.453 296 A N 1.362 124.276 122.820 0.157 0.000 1.978 296 A HA -0.114 4.206 4.320 -0.000 0.000 0.220 296 A C 2.143 179.734 177.584 0.012 0.000 1.170 296 A CA 1.908 53.935 52.037 -0.017 0.000 0.636 296 A CB -0.700 18.102 19.000 -0.330 0.000 0.810 296 A HN 0.678 nan 8.150 nan 0.000 0.448 297 K N -0.359 120.050 120.400 0.015 0.000 2.057 297 K HA -0.058 4.262 4.320 -0.000 0.000 0.206 297 K C 2.132 178.749 176.600 0.028 0.000 1.050 297 K CA 1.154 57.447 56.287 0.009 0.000 0.935 297 K CB -0.304 32.201 32.500 0.008 0.000 0.715 297 K HN 0.372 nan 8.250 nan 0.000 0.439 298 A N 0.532 123.383 122.820 0.051 0.000 1.898 298 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 298 A C 2.197 179.816 177.584 0.060 0.000 1.181 298 A CA 1.400 53.467 52.037 0.050 0.000 0.620 298 A CB -0.518 18.515 19.000 0.055 0.000 0.819 298 A HN 0.161 nan 8.150 nan 0.000 0.442 299 V N 0.189 120.164 119.914 0.103 0.000 2.343 299 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 299 V C 2.660 178.792 176.094 0.064 0.000 1.051 299 V CA 2.311 64.681 62.300 0.117 0.000 1.036 299 V CB -0.841 31.134 31.823 0.254 0.000 0.654 299 V HN 0.642 nan 8.190 nan 0.000 0.451 300 R N 1.270 121.794 120.500 0.040 0.000 2.091 300 R HA -0.128 4.212 4.340 -0.000 0.000 0.238 300 R C 2.163 178.455 176.300 -0.014 0.000 1.136 300 R CA 2.021 58.119 56.100 -0.003 0.000 0.959 300 R CB -1.041 29.249 30.300 -0.017 0.000 0.856 300 R HN 0.436 nan 8.270 nan 0.000 0.437 301 A N -0.794 122.025 122.820 -0.001 0.000 1.883 301 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 301 A C 2.254 179.832 177.584 -0.010 0.000 1.186 301 A CA 2.197 54.231 52.037 -0.005 0.000 0.624 301 A CB -1.154 17.849 19.000 0.005 0.000 0.822 301 A HN 0.495 nan 8.150 nan 0.000 0.444 302 T N 0.072 114.624 114.554 -0.002 0.000 2.746 302 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 302 T C 1.848 176.528 174.700 -0.034 0.000 1.039 302 T CA 1.312 63.408 62.100 -0.006 0.000 1.142 302 T CB -0.369 68.505 68.868 0.011 0.000 0.866 302 T HN 0.397 nan 8.240 nan 0.000 0.444 303 L N 0.848 122.037 121.223 -0.057 0.000 2.083 303 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 303 L C 2.056 178.847 176.870 -0.132 0.000 1.083 303 L CA 1.630 56.384 54.840 -0.143 0.000 0.752 303 L CB -0.313 41.627 42.059 -0.199 0.000 0.899 303 L HN 0.151 nan 8.230 nan 0.000 0.433 304 D N -0.877 119.475 120.400 -0.080 0.000 2.144 304 D HA -0.150 4.490 4.640 -0.000 0.000 0.200 304 D C 2.078 178.353 176.300 -0.040 0.000 0.978 304 D CA 1.666 55.632 54.000 -0.057 0.000 0.833 304 D CB -0.092 40.687 40.800 -0.035 0.000 0.961 304 D HN 0.346 nan 8.370 nan 0.000 0.470 305 T N 2.084 116.618 114.554 -0.033 0.000 2.708 305 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 305 T C 1.855 176.542 174.700 -0.023 0.000 1.037 305 T CA 0.294 62.381 62.100 -0.021 0.000 1.146 305 T CB -0.217 68.643 68.868 -0.014 0.000 0.865 305 T HN 0.084 nan 8.240 nan 0.000 0.435 306 L N 1.389 122.592 121.223 -0.034 0.000 2.012 306 L HA -0.091 4.249 4.340 -0.000 0.000 0.210 306 L C 2.034 178.889 176.870 -0.024 0.000 1.073 306 L CA 2.014 56.836 54.840 -0.030 0.000 0.748 306 L CB -0.742 41.290 42.059 -0.046 0.000 0.891 306 L HN 0.257 nan 8.230 nan 0.000 0.431 307 K N -0.217 120.158 120.400 -0.042 0.000 2.283 307 K HA -0.036 4.284 4.320 -0.000 0.000 0.202 307 K C 1.128 177.724 176.600 -0.006 0.000 1.048 307 K CA 0.199 56.474 56.287 -0.020 0.000 0.948 307 K CB 0.044 32.525 32.500 -0.033 0.000 0.742 307 K HN 0.287 nan 8.250 nan 0.000 0.458 308 S N -0.322 115.372 115.700 -0.010 0.000 2.641 308 S HA 0.534 5.004 4.470 -0.000 0.000 0.261 308 S C 0.281 174.880 174.600 -0.001 0.000 1.257 308 S CA -0.152 58.046 58.200 -0.005 0.000 0.983 308 S CB 0.970 64.166 63.200 -0.007 0.000 0.990 308 S HN 0.284 nan 8.310 nan 0.000 0.572 309 L N 0.000 121.223 121.223 0.000 0.000 2.949 309 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 309 L CA 0.000 nan 54.840 nan 0.000 0.813 309 L CB 0.000 nan 42.059 nan 0.000 0.961 309 L HN 0.000 nan 8.230 nan 0.000 0.502