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 1tas_1_B DATA FIRST_RESID 3 DATA SEQUENCE SSWWSHVEMG PPDPILGVTE AFKRDTNSKK MNLGVGAYRD DNGKPYVLNC DATA SEQUENCE VRKAEAMIAA KKXMDKEYLP IAGLADFTRA SAELALGENS EAFKSGRYVT DATA SEQUENCE VQGISGTGSL RVGANFLQRF FKFSXXRDXX VYLPKPSWGN HTPIFRDAGL DATA SEQUENCE XQLQAYRYYD PKTCSLDFTG AMEDISKIPE KSIILLHACA HNPTGVDPRQ DATA SEQUENCE EQWKELASVV KKRNLLAYFD MAYQGFASGD INRDAWALRH FIEQGIDVVL DATA SEQUENCE SQSYAKNMGL YGERAGAFTV ICRDAEEAKR VESQLKILIR PMYSNPPMNG DATA SEQUENCE ARIASLILNT PELRKEWLVE VKGMADRIIS MRTQLVSNLK KEGSSHNWQH DATA SEQUENCE ITDQIGMFCF TGLKPEQVER LTKEFSIYMT KDGRISVAGV ASSNVGYLAH DATA SEQUENCE AIHQXVTK 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.454 174.600 -0.244 0.000 1.055 3 S CA 0.000 58.117 58.200 -0.139 0.000 1.107 3 S CB 0.000 63.122 63.200 -0.130 0.000 0.593 4 S N 2.347 117.887 115.700 -0.266 0.000 3.362 4 S HA 0.597 5.067 4.470 -0.000 0.000 0.235 4 S C 0.248 174.522 174.600 -0.543 0.000 1.026 4 S CA -0.594 57.316 58.200 -0.483 0.000 1.257 4 S CB 0.220 63.202 63.200 -0.363 0.000 1.187 4 S HN 0.823 nan 8.310 nan 0.000 0.660 5 W N -0.103 120.896 121.300 -0.501 0.000 2.588 5 W HA 0.216 4.876 4.660 -0.000 0.000 0.277 5 W C 0.647 176.724 176.519 -0.737 0.000 1.221 5 W CA -0.304 56.482 57.345 -0.931 0.000 1.355 5 W CB 0.050 28.423 29.460 -1.812 0.000 1.083 5 W HN 0.551 nan 8.180 nan 0.000 0.581 6 W N 0.959 122.483 121.300 0.373 0.000 2.817 6 W HA 0.196 4.855 4.660 -0.000 0.000 0.433 6 W C 1.978 178.693 176.519 0.327 0.000 0.838 6 W CA -0.046 57.525 57.345 0.378 0.000 2.356 6 W CB -0.338 29.257 29.460 0.225 0.000 1.216 6 W HN -0.226 nan 8.180 nan 0.000 0.793 7 S N -0.182 115.761 115.700 0.405 0.000 2.383 7 S HA -0.276 4.194 4.470 -0.000 0.000 0.227 7 S C 1.421 176.200 174.600 0.297 0.000 1.026 7 S CA 1.628 59.983 58.200 0.259 0.000 0.981 7 S CB -0.948 62.315 63.200 0.105 0.000 0.818 7 S HN 0.669 nan 8.310 nan 0.000 0.472 8 H N 0.100 119.238 119.070 0.113 0.000 2.562 8 H HA 0.499 5.055 4.556 -0.000 0.000 0.274 8 H C -0.308 175.091 175.328 0.118 0.000 1.038 8 H CA -0.291 55.816 56.048 0.098 0.000 1.161 8 H CB -0.428 29.391 29.762 0.095 0.000 1.318 8 H HN 0.210 nan 8.280 nan 0.000 0.617 9 V N 2.906 122.766 119.914 -0.090 0.000 2.407 9 V HA 0.060 4.180 4.120 -0.000 0.000 0.278 9 V C 0.385 176.449 176.094 -0.051 0.000 1.037 9 V CA -0.862 61.326 62.300 -0.187 0.000 0.900 9 V CB 1.279 33.031 31.823 -0.117 0.000 0.983 9 V HN 0.460 nan 8.190 nan 0.000 0.459 10 E N 3.830 123.993 120.200 -0.061 0.000 2.369 10 E HA 0.366 4.716 4.350 -0.000 0.000 0.255 10 E C -0.480 176.104 176.600 -0.025 0.000 1.172 10 E CA -0.785 55.599 56.400 -0.025 0.000 0.932 10 E CB 1.137 30.824 29.700 -0.021 0.000 1.040 10 E HN 0.551 nan 8.360 nan 0.000 0.454 11 M N 1.309 120.902 119.600 -0.013 0.000 2.108 11 M HA 0.294 4.774 4.480 -0.000 0.000 0.354 11 M C -0.168 176.121 176.300 -0.018 0.000 1.229 11 M CA 0.010 55.301 55.300 -0.015 0.000 1.081 11 M CB 1.121 33.718 32.600 -0.005 0.000 1.606 11 M HN 0.541 nan 8.290 nan 0.000 0.467 12 G N 4.773 113.557 108.800 -0.026 0.000 2.477 12 G HA2 0.707 4.667 3.960 -0.000 0.000 0.304 12 G HA3 0.707 4.667 3.960 -0.000 0.000 0.304 12 G C -2.674 172.213 174.900 -0.020 0.000 1.175 12 G CA -1.062 44.023 45.100 -0.026 0.000 0.907 12 G HN 0.604 nan 8.290 nan 0.000 0.509 13 P HA 0.411 nan 4.420 nan 0.000 0.282 13 P C -2.376 174.914 177.300 -0.017 0.000 1.259 13 P CA -1.217 61.876 63.100 -0.013 0.000 0.826 13 P CB 0.953 32.647 31.700 -0.010 0.000 1.064 14 P HA 0.135 nan 4.420 nan 0.000 0.272 14 P C -0.375 176.917 177.300 -0.015 0.000 1.223 14 P CA -0.014 63.080 63.100 -0.009 0.000 0.784 14 P CB 0.315 32.019 31.700 0.006 0.000 0.923 15 D N 2.072 122.459 120.400 -0.022 0.000 2.488 15 D HA -0.001 4.639 4.640 -0.000 0.000 0.238 15 D C -1.224 175.065 176.300 -0.018 0.000 1.138 15 D CA -1.285 52.694 54.000 -0.035 0.000 0.873 15 D CB 0.405 41.181 40.800 -0.039 0.000 1.183 15 D HN 0.153 nan 8.370 nan 0.000 0.458 16 P HA -0.140 nan 4.420 nan 0.000 0.216 16 P C 1.037 178.337 177.300 0.000 0.000 1.153 16 P CA 1.462 64.550 63.100 -0.020 0.000 0.858 16 P CB 0.232 31.900 31.700 -0.055 0.000 0.789 17 I N -2.744 117.820 120.570 -0.009 0.000 3.098 17 I HA -0.031 4.139 4.170 -0.000 0.000 0.241 17 I C 2.151 178.293 176.117 0.041 0.000 1.081 17 I CA 0.106 61.424 61.300 0.030 0.000 1.487 17 I CB -0.958 37.077 38.000 0.059 0.000 1.366 17 I HN -0.239 nan 8.210 nan 0.000 0.463 18 L N 1.677 122.917 121.223 0.028 0.000 2.042 18 L HA -0.121 4.218 4.340 -0.000 0.000 0.210 18 L C 2.457 179.339 176.870 0.020 0.000 1.076 18 L CA 2.101 56.957 54.840 0.027 0.000 0.749 18 L CB -1.553 40.516 42.059 0.016 0.000 0.893 18 L HN 0.335 nan 8.230 nan 0.000 0.432 19 G N -1.858 106.951 108.800 0.015 0.000 2.535 19 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.218 19 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.218 19 G C 1.599 176.523 174.900 0.041 0.000 1.122 19 G CA 0.866 45.979 45.100 0.021 0.000 0.769 19 G HN 0.324 nan 8.290 nan 0.000 0.549 20 V N 0.785 120.731 119.914 0.052 0.000 2.548 20 V HA -0.128 3.992 4.120 -0.000 0.000 0.249 20 V C 3.072 179.179 176.094 0.023 0.000 1.055 20 V CA 2.155 64.504 62.300 0.082 0.000 1.065 20 V CB -0.595 31.298 31.823 0.117 0.000 0.681 20 V HN 0.381 nan 8.190 nan 0.000 0.462 21 T N 0.044 114.607 114.554 0.016 0.000 2.684 21 T HA -0.217 4.133 4.350 -0.000 0.000 0.267 21 T C 1.685 176.416 174.700 0.051 0.000 1.036 21 T CA 1.798 63.915 62.100 0.028 0.000 1.148 21 T CB -0.238 68.644 68.868 0.023 0.000 0.863 21 T HN 0.639 nan 8.240 nan 0.000 0.436 22 E N 1.688 121.900 120.200 0.019 0.000 2.013 22 E HA -0.174 4.176 4.350 -0.000 0.000 0.202 22 E C 2.667 179.250 176.600 -0.029 0.000 1.018 22 E CA 1.205 57.605 56.400 0.000 0.000 0.834 22 E CB -0.436 29.266 29.700 0.003 0.000 0.770 22 E HN 0.486 nan 8.360 nan 0.000 0.459 23 A N 1.163 123.974 122.820 -0.015 0.000 1.997 23 A HA -0.237 4.083 4.320 -0.000 0.000 0.221 23 A C 2.004 179.457 177.584 -0.218 0.000 1.172 23 A CA 1.639 53.667 52.037 -0.015 0.000 0.645 23 A CB -0.852 18.225 19.000 0.128 0.000 0.813 23 A HN 0.374 nan 8.150 nan 0.000 0.454 24 F N 1.134 120.685 119.950 -0.665 0.000 2.031 24 F HA -0.170 4.357 4.527 -0.000 0.000 0.295 24 F C 2.128 177.681 175.800 -0.412 0.000 1.133 24 F CA 2.176 59.554 58.000 -1.037 0.000 1.188 24 F CB -0.422 38.109 39.000 -0.782 0.000 0.974 24 F HN 0.131 nan 8.300 nan 0.000 0.473 25 K N 0.235 120.398 120.400 -0.394 0.000 2.207 25 K HA -0.263 4.057 4.320 -0.000 0.000 0.208 25 K C 2.056 178.468 176.600 -0.314 0.000 1.046 25 K CA 2.033 58.100 56.287 -0.366 0.000 0.929 25 K CB -0.538 31.891 32.500 -0.118 0.000 0.720 25 K HN 0.430 nan 8.250 nan 0.000 0.463 26 R N 0.589 120.952 120.500 -0.230 0.000 2.280 26 R HA 0.022 4.362 4.340 -0.000 0.000 0.195 26 R C 0.413 176.643 176.300 -0.117 0.000 0.935 26 R CA -0.097 55.921 56.100 -0.137 0.000 1.033 26 R CB 0.164 30.423 30.300 -0.068 0.000 0.964 26 R HN 0.134 nan 8.270 nan 0.000 0.489 27 D N 0.392 120.696 120.400 -0.160 0.000 2.308 27 D HA -0.037 4.603 4.640 -0.000 0.000 0.251 27 D C 1.017 177.252 176.300 -0.109 0.000 1.127 27 D CA 0.306 54.269 54.000 -0.061 0.000 0.876 27 D CB 1.755 42.608 40.800 0.089 0.000 1.176 27 D HN 0.038 nan 8.370 nan 0.000 0.446 28 T N 1.569 116.094 114.554 -0.049 0.000 3.067 28 T HA -0.060 4.290 4.350 -0.000 0.000 0.257 28 T C 0.863 175.545 174.700 -0.031 0.000 1.105 28 T CA -0.250 61.821 62.100 -0.048 0.000 1.104 28 T CB -0.076 68.774 68.868 -0.031 0.000 0.925 28 T HN 0.249 nan 8.240 nan 0.000 0.498 29 N N 2.111 120.809 118.700 -0.003 0.000 2.454 29 N HA 0.025 4.765 4.740 -0.000 0.000 0.260 29 N C 1.348 176.860 175.510 0.004 0.000 1.218 29 N CA 0.717 53.774 53.050 0.013 0.000 0.904 29 N CB 1.437 39.954 38.487 0.050 0.000 1.065 29 N HN 0.349 nan 8.380 nan 0.000 0.462 30 S N 3.302 118.996 115.700 -0.010 0.000 2.447 30 S HA -0.031 4.439 4.470 -0.000 0.000 0.233 30 S C 0.680 175.268 174.600 -0.019 0.000 1.006 30 S CA 0.941 59.130 58.200 -0.019 0.000 0.957 30 S CB -0.021 63.162 63.200 -0.027 0.000 0.773 30 S HN 0.639 nan 8.310 nan 0.000 0.507 31 K N 2.093 122.472 120.400 -0.035 0.000 2.684 31 K HA 0.182 4.502 4.320 -0.000 0.000 0.215 31 K C -0.086 176.550 176.600 0.061 0.000 1.073 31 K CA -0.246 55.976 56.287 -0.108 0.000 1.197 31 K CB 0.340 32.653 32.500 -0.310 0.000 0.955 31 K HN 0.530 nan 8.250 nan 0.000 0.473 32 K N 0.643 121.151 120.400 0.181 0.000 2.168 32 K HA 0.327 4.646 4.320 -0.000 0.000 0.258 32 K C -0.101 176.760 176.600 0.434 0.000 1.010 32 K CA -0.143 56.384 56.287 0.400 0.000 0.929 32 K CB 0.890 33.700 32.500 0.517 0.000 0.998 32 K HN -0.033 nan 8.250 nan 0.000 0.479 33 M N 1.921 121.816 119.600 0.492 0.000 2.224 33 M HA 0.149 4.629 4.480 -0.000 0.000 0.281 33 M C -1.194 175.131 176.300 0.042 0.000 1.025 33 M CA -0.289 55.153 55.300 0.236 0.000 0.954 33 M CB 2.194 34.924 32.600 0.217 0.000 1.639 33 M HN 0.714 nan 8.290 nan 0.000 0.461 34 N N 4.385 122.854 118.700 -0.385 0.000 2.645 34 N HA 0.392 5.132 4.740 -0.000 0.000 0.233 34 N C -0.579 174.801 175.510 -0.216 0.000 1.058 34 N CA -0.227 52.455 53.050 -0.614 0.000 0.942 34 N CB 0.544 38.149 38.487 -1.469 0.000 1.210 34 N HN 0.641 nan 8.380 nan 0.000 0.512 35 L N 2.416 123.615 121.223 -0.040 0.000 3.094 35 L HA 0.409 4.749 4.340 -0.000 0.000 0.254 35 L C 1.474 178.395 176.870 0.085 0.000 1.298 35 L CA -0.478 54.380 54.840 0.030 0.000 1.050 35 L CB 0.518 42.612 42.059 0.060 0.000 1.420 35 L HN 0.528 nan 8.230 nan 0.000 0.548 36 G N 0.188 109.022 108.800 0.057 0.000 2.695 36 G HA2 0.024 3.984 3.960 -0.000 0.000 0.219 36 G HA3 0.024 3.984 3.960 -0.000 0.000 0.219 36 G C 0.505 175.483 174.900 0.130 0.000 1.295 36 G CA 0.262 45.416 45.100 0.091 0.000 0.882 36 G HN 0.037 nan 8.290 nan 0.000 0.570 37 V N 1.574 121.548 119.914 0.101 0.000 2.811 37 V HA 0.576 4.696 4.120 -0.000 0.000 0.302 37 V C 1.057 177.279 176.094 0.213 0.000 1.063 37 V CA 0.076 62.470 62.300 0.156 0.000 1.088 37 V CB 1.073 32.947 31.823 0.085 0.000 0.982 37 V HN 0.470 nan 8.190 nan 0.000 0.485 38 G N 5.658 114.667 108.800 0.349 0.000 3.008 38 G HA2 0.535 4.495 3.960 -0.000 0.000 0.272 38 G HA3 0.535 4.495 3.960 -0.000 0.000 0.272 38 G C 0.057 175.040 174.900 0.138 0.000 0.764 38 G CA 0.272 45.542 45.100 0.284 0.000 2.029 38 G HN 1.509 nan 8.290 nan 0.000 0.587 39 A N 2.048 124.877 122.820 0.015 0.000 2.304 39 A HA 0.586 4.905 4.320 -0.000 0.000 0.314 39 A C -0.836 176.749 177.584 0.002 0.000 1.187 39 A CA -0.845 51.111 52.037 -0.134 0.000 0.810 39 A CB 0.928 19.677 19.000 -0.419 0.000 1.183 39 A HN 0.585 nan 8.150 nan 0.000 0.487 40 Y N 3.301 123.646 120.300 0.075 0.000 2.442 40 Y HA 0.421 4.971 4.550 -0.000 0.000 0.330 40 Y C 0.349 176.312 175.900 0.104 0.000 1.129 40 Y CA 0.498 58.673 58.100 0.125 0.000 1.365 40 Y CB 0.444 39.062 38.460 0.264 0.000 1.233 40 Y HN 0.630 nan 8.280 nan 0.000 0.529 41 R N 4.116 124.254 120.500 -0.604 0.000 2.787 41 R HA 0.250 4.590 4.340 -0.000 0.000 0.271 41 R C -0.659 175.072 176.300 -0.948 0.000 0.993 41 R CA -0.901 54.891 56.100 -0.513 0.000 0.993 41 R CB 0.962 31.076 30.300 -0.311 0.000 1.155 41 R HN 0.899 nan 8.270 nan 0.000 0.486 42 D N -1.342 118.838 120.400 -0.366 0.000 2.466 42 D HA 0.035 4.675 4.640 -0.000 0.000 0.262 42 D C 0.218 176.406 176.300 -0.186 0.000 1.177 42 D CA -0.469 53.386 54.000 -0.241 0.000 1.035 42 D CB 0.439 41.235 40.800 -0.007 0.000 1.105 42 D HN 0.395 nan 8.370 nan 0.000 0.551 43 D N -1.744 118.594 120.400 -0.104 0.000 2.378 43 D HA -0.071 4.569 4.640 -0.000 0.000 0.222 43 D C 0.670 176.945 176.300 -0.042 0.000 0.980 43 D CA 0.612 54.571 54.000 -0.068 0.000 0.907 43 D CB 0.047 40.825 40.800 -0.036 0.000 0.899 43 D HN 0.209 nan 8.370 nan 0.000 0.527 44 N N -0.689 117.994 118.700 -0.029 0.000 2.325 44 N HA 0.115 4.855 4.740 -0.000 0.000 0.182 44 N C 1.143 176.646 175.510 -0.011 0.000 1.088 44 N CA 0.864 53.910 53.050 -0.007 0.000 0.879 44 N CB 1.040 39.537 38.487 0.017 0.000 0.983 44 N HN 0.202 nan 8.380 nan 0.000 0.471 45 G N 0.632 109.409 108.800 -0.037 0.000 2.132 45 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.228 45 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.228 45 G C -0.089 174.800 174.900 -0.018 0.000 1.000 45 G CA -0.006 45.071 45.100 -0.038 0.000 0.693 45 G HN 0.177 nan 8.290 nan 0.000 0.515 46 K N 0.518 120.916 120.400 -0.004 0.000 2.203 46 K HA 0.681 5.001 4.320 -0.000 0.000 0.251 46 K C -2.330 174.313 176.600 0.071 0.000 0.944 46 K CA -2.365 53.944 56.287 0.038 0.000 0.829 46 K CB 1.603 34.143 32.500 0.066 0.000 1.125 46 K HN -0.041 nan 8.250 nan 0.000 0.430 47 P HA -0.042 nan 4.420 nan 0.000 0.267 47 P C -1.326 176.129 177.300 0.258 0.000 1.200 47 P CA 0.113 63.297 63.100 0.140 0.000 0.772 47 P CB 0.206 31.959 31.700 0.089 0.000 0.855 48 Y N 2.418 122.845 120.300 0.211 0.000 2.338 48 Y HA 0.454 5.004 4.550 -0.000 0.000 0.333 48 Y C -1.250 174.792 175.900 0.236 0.000 0.968 48 Y CA -0.905 57.339 58.100 0.240 0.000 1.123 48 Y CB 1.431 40.122 38.460 0.384 0.000 1.165 48 Y HN 0.025 nan 8.280 nan 0.000 0.452 49 V N 7.901 127.653 119.914 -0.270 0.000 2.294 49 V HA 0.218 4.338 4.120 -0.000 0.000 0.272 49 V C -0.355 175.404 176.094 -0.559 0.000 1.027 49 V CA -0.887 61.255 62.300 -0.264 0.000 0.823 49 V CB 0.457 32.209 31.823 -0.118 0.000 1.030 49 V HN 0.645 nan 8.190 nan 0.000 0.457 50 L N 4.269 125.201 121.223 -0.485 0.000 2.613 50 L HA -0.081 4.259 4.340 -0.000 0.000 0.304 50 L C 1.847 178.596 176.870 -0.201 0.000 1.266 50 L CA 1.002 55.642 54.840 -0.333 0.000 0.868 50 L CB -0.210 41.864 42.059 0.025 0.000 1.111 50 L HN 0.570 nan 8.230 nan 0.000 0.515 51 N N 0.596 119.242 118.700 -0.089 0.000 2.354 51 N HA -0.099 4.641 4.740 -0.000 0.000 0.179 51 N C 1.527 177.036 175.510 -0.002 0.000 1.021 51 N CA 1.446 54.479 53.050 -0.028 0.000 0.887 51 N CB 0.093 38.600 38.487 0.034 0.000 0.974 51 N HN 0.917 nan 8.380 nan 0.000 0.437 52 C N -1.267 118.049 119.300 0.026 0.000 2.514 52 C HA 0.221 4.681 4.460 -0.000 0.000 0.271 52 C C 2.488 177.463 174.990 -0.026 0.000 1.399 52 C CA -0.370 58.664 59.018 0.026 0.000 1.765 52 C CB -1.130 26.665 27.740 0.091 0.000 1.893 52 C HN 0.022 nan 8.230 nan 0.000 0.531 53 V N 1.061 120.949 119.914 -0.044 0.000 2.535 53 V HA -0.011 4.108 4.120 -0.000 0.000 0.246 53 V C 2.961 179.020 176.094 -0.059 0.000 1.045 53 V CA 1.363 63.621 62.300 -0.069 0.000 1.058 53 V CB -0.569 31.208 31.823 -0.075 0.000 0.689 53 V HN 0.365 nan 8.190 nan 0.000 0.461 54 R N 0.650 121.116 120.500 -0.057 0.000 2.096 54 R HA -0.071 4.269 4.340 -0.000 0.000 0.235 54 R C 2.195 178.475 176.300 -0.033 0.000 1.127 54 R CA 1.209 57.282 56.100 -0.045 0.000 0.968 54 R CB -0.497 29.777 30.300 -0.043 0.000 0.861 54 R HN 0.479 nan 8.270 nan 0.000 0.440 55 K N -0.045 120.339 120.400 -0.027 0.000 2.097 55 K HA 0.010 4.330 4.320 -0.000 0.000 0.205 55 K C 2.016 178.601 176.600 -0.025 0.000 1.050 55 K CA 1.214 57.490 56.287 -0.018 0.000 0.938 55 K CB -0.055 32.440 32.500 -0.008 0.000 0.718 55 K HN 0.097 nan 8.250 nan 0.000 0.442 56 A N 1.604 124.401 122.820 -0.037 0.000 1.898 56 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 56 A C 1.964 179.521 177.584 -0.045 0.000 1.181 56 A CA 1.380 53.388 52.037 -0.048 0.000 0.620 56 A CB -0.332 18.625 19.000 -0.072 0.000 0.819 56 A HN 0.280 nan 8.150 nan 0.000 0.442 57 E N -0.313 119.861 120.200 -0.044 0.000 2.031 57 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 57 E C 2.348 178.930 176.600 -0.030 0.000 0.994 57 E CA 1.012 57.388 56.400 -0.039 0.000 0.800 57 E CB -0.319 29.359 29.700 -0.037 0.000 0.752 57 E HN 0.581 nan 8.360 nan 0.000 0.447 58 A N 1.084 123.889 122.820 -0.025 0.000 1.971 58 A HA -0.284 4.036 4.320 -0.000 0.000 0.222 58 A C 2.148 179.721 177.584 -0.018 0.000 1.182 58 A CA 2.166 54.191 52.037 -0.019 0.000 0.649 58 A CB -0.679 18.312 19.000 -0.015 0.000 0.818 58 A HN 0.242 nan 8.150 nan 0.000 0.458 59 M N -1.005 118.582 119.600 -0.020 0.000 2.319 59 M HA 0.050 4.530 4.480 -0.000 0.000 0.265 59 M C 1.899 178.187 176.300 -0.020 0.000 1.068 59 M CA 1.010 56.299 55.300 -0.018 0.000 1.118 59 M CB -0.458 32.130 32.600 -0.019 0.000 1.395 59 M HN 0.362 nan 8.290 nan 0.000 0.435 60 I N 0.613 121.168 120.570 -0.025 0.000 2.286 60 I HA -0.154 4.016 4.170 -0.000 0.000 0.245 60 I C 2.825 178.929 176.117 -0.022 0.000 1.104 60 I CA 0.989 62.273 61.300 -0.026 0.000 1.397 60 I CB -0.663 37.317 38.000 -0.034 0.000 1.072 60 I HN 0.238 nan 8.210 nan 0.000 0.417 61 A N 1.113 123.920 122.820 -0.021 0.000 1.877 61 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 61 A C 2.477 180.052 177.584 -0.015 0.000 1.186 61 A CA 1.922 53.948 52.037 -0.018 0.000 0.620 61 A CB -0.714 18.276 19.000 -0.016 0.000 0.822 61 A HN 0.426 nan 8.150 nan 0.000 0.443 62 A N -1.265 121.547 122.820 -0.014 0.000 2.119 62 A HA 0.039 4.359 4.320 -0.000 0.000 0.216 62 A C 1.921 179.498 177.584 -0.011 0.000 1.152 62 A CA 1.368 53.399 52.037 -0.011 0.000 0.708 62 A CB -0.245 18.749 19.000 -0.010 0.000 0.805 62 A HN 0.462 nan 8.150 nan 0.000 0.460 63 K N -0.510 119.882 120.400 -0.013 0.000 2.404 63 K HA 0.057 4.377 4.320 -0.000 0.000 0.194 63 K C -0.302 176.291 176.600 -0.012 0.000 1.023 63 K CA -0.164 56.116 56.287 -0.011 0.000 1.094 63 K CB 0.112 32.605 32.500 -0.012 0.000 0.841 63 K HN 0.129 nan 8.250 nan 0.000 0.523 67 D N 1.364 121.752 120.400 -0.019 0.000 2.384 67 D HA 0.267 4.907 4.640 -0.000 0.000 0.244 67 D C -0.199 176.086 176.300 -0.026 0.000 1.251 67 D CA -0.094 53.892 54.000 -0.023 0.000 0.961 67 D CB 0.868 41.654 40.800 -0.022 0.000 1.116 67 D HN 0.633 nan 8.370 nan 0.000 0.484 68 K N -0.749 119.630 120.400 -0.036 0.000 2.646 68 K HA 0.136 4.455 4.320 -0.000 0.000 0.206 68 K C -0.463 176.104 176.600 -0.056 0.000 1.069 68 K CA -0.472 55.792 56.287 -0.039 0.000 1.067 68 K CB 0.582 33.056 32.500 -0.044 0.000 0.807 68 K HN 0.300 nan 8.250 nan 0.000 0.482 69 E N 0.277 120.449 120.200 -0.046 0.000 2.425 69 E HA -0.055 4.295 4.350 -0.000 0.000 0.258 69 E C -0.248 176.372 176.600 0.033 0.000 1.151 69 E CA 0.310 56.678 56.400 -0.052 0.000 0.958 69 E CB 0.240 29.931 29.700 -0.016 0.000 0.968 69 E HN 0.021 nan 8.360 nan 0.000 0.451 70 Y N 0.903 121.203 120.300 -0.000 0.000 2.465 70 Y HA -0.021 4.529 4.550 -0.000 0.000 0.331 70 Y C 0.799 176.703 175.900 0.005 0.000 1.102 70 Y CA -0.220 57.882 58.100 0.004 0.000 1.358 70 Y CB -0.020 38.443 38.460 0.006 0.000 1.213 70 Y HN 0.257 nan 8.280 nan 0.000 0.525 71 L N 6.632 127.954 121.223 0.165 0.000 2.475 71 L HA 0.317 4.657 4.340 -0.000 0.000 0.250 71 L C -1.831 175.072 176.870 0.056 0.000 1.224 71 L CA -2.112 52.779 54.840 0.084 0.000 0.821 71 L CB -0.479 41.617 42.059 0.061 0.000 1.141 71 L HN 0.470 nan 8.230 nan 0.000 0.494 72 P HA 0.257 nan 4.420 nan 0.000 0.276 72 P C 1.291 178.596 177.300 0.008 0.000 1.252 72 P CA -0.405 62.705 63.100 0.018 0.000 0.802 72 P CB 0.672 32.386 31.700 0.022 0.000 1.035 73 I N 0.472 121.028 120.570 -0.023 0.000 2.145 73 I HA -0.338 3.832 4.170 -0.000 0.000 0.244 73 I C 1.981 178.103 176.117 0.008 0.000 1.075 73 I CA 2.421 63.695 61.300 -0.043 0.000 1.332 73 I CB -1.036 36.926 38.000 -0.062 0.000 1.033 73 I HN 0.362 nan 8.210 nan 0.000 0.410 74 A N 0.031 122.869 122.820 0.029 0.000 2.119 74 A HA 0.319 4.639 4.320 -0.000 0.000 0.217 74 A C 1.304 178.953 177.584 0.109 0.000 1.153 74 A CA 1.122 53.198 52.037 0.066 0.000 0.692 74 A CB -0.518 18.509 19.000 0.045 0.000 0.799 74 A HN 0.651 nan 8.150 nan 0.000 0.458 75 G N -1.789 107.068 108.800 0.094 0.000 2.466 75 G HA2 0.112 4.071 3.960 -0.000 0.000 0.316 75 G HA3 0.112 4.071 3.960 -0.000 0.000 0.316 75 G C -0.638 174.325 174.900 0.105 0.000 1.270 75 G CA -0.325 44.841 45.100 0.109 0.000 0.982 75 G HN 1.019 nan 8.290 nan 0.000 0.506 76 L N 1.544 122.842 121.223 0.126 0.000 2.312 76 L HA 0.664 5.004 4.340 -0.000 0.000 0.287 76 L C 2.045 179.016 176.870 0.168 0.000 1.091 76 L CA 1.185 56.098 54.840 0.122 0.000 0.846 76 L CB 0.347 42.461 42.059 0.092 0.000 1.219 76 L HN 1.829 nan 8.230 nan 0.000 0.439 77 A N 2.974 125.857 122.820 0.106 0.000 2.038 77 A HA -0.306 4.013 4.320 -0.000 0.000 0.224 77 A C 1.623 179.256 177.584 0.082 0.000 1.190 77 A CA 2.558 54.645 52.037 0.082 0.000 0.668 77 A CB -0.721 18.307 19.000 0.047 0.000 0.820 77 A HN 0.875 nan 8.150 nan 0.000 0.474 78 D N -2.265 118.189 120.400 0.091 0.000 2.305 78 D HA 0.077 4.717 4.640 -0.000 0.000 0.206 78 D C 1.432 177.779 176.300 0.079 0.000 0.974 78 D CA 0.849 54.890 54.000 0.069 0.000 0.871 78 D CB -0.176 40.655 40.800 0.051 0.000 0.947 78 D HN 0.603 nan 8.370 nan 0.000 0.516 79 F N 0.909 120.846 119.950 -0.022 0.000 2.149 79 F HA -0.038 4.489 4.527 -0.000 0.000 0.294 79 F C 2.216 178.014 175.800 -0.002 0.000 1.095 79 F CA 0.985 58.952 58.000 -0.055 0.000 1.276 79 F CB -0.531 38.424 39.000 -0.075 0.000 1.023 79 F HN -0.200 nan 8.300 nan 0.000 0.480 80 T N 0.874 115.368 114.554 -0.100 0.000 2.684 80 T HA -0.231 4.118 4.350 -0.000 0.000 0.267 80 T C 2.222 176.880 174.700 -0.070 0.000 1.036 80 T CA 1.941 63.974 62.100 -0.111 0.000 1.148 80 T CB -0.332 68.610 68.868 0.124 0.000 0.863 80 T HN 0.271 nan 8.240 nan 0.000 0.436 81 R N 0.133 120.648 120.500 0.025 0.000 2.075 81 R HA 0.032 4.372 4.340 -0.000 0.000 0.232 81 R C 2.486 178.842 176.300 0.093 0.000 1.126 81 R CA 1.326 57.507 56.100 0.134 0.000 0.963 81 R CB -0.398 29.978 30.300 0.125 0.000 0.858 81 R HN 0.372 nan 8.270 nan 0.000 0.435 82 A N -0.440 122.357 122.820 -0.038 0.000 2.067 82 A HA -0.059 4.260 4.320 -0.000 0.000 0.219 82 A C 2.086 179.575 177.584 -0.158 0.000 1.158 82 A CA 1.388 53.374 52.037 -0.086 0.000 0.661 82 A CB -0.239 18.687 19.000 -0.124 0.000 0.801 82 A HN 0.346 nan 8.150 nan 0.000 0.452 83 S N -0.513 115.025 115.700 -0.270 0.000 2.357 83 S HA 0.058 4.528 4.470 -0.000 0.000 0.221 83 S C 2.353 176.881 174.600 -0.120 0.000 1.031 83 S CA 1.003 59.072 58.200 -0.217 0.000 0.982 83 S CB -0.347 62.615 63.200 -0.396 0.000 0.853 83 S HN 0.770 nan 8.310 nan 0.000 0.458 84 A N 1.341 124.105 122.820 -0.093 0.000 1.940 84 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 84 A C 1.957 179.391 177.584 -0.249 0.000 1.176 84 A CA 1.993 53.938 52.037 -0.152 0.000 0.631 84 A CB -0.686 18.186 19.000 -0.213 0.000 0.814 84 A HN 0.691 nan 8.150 nan 0.000 0.446 85 E N -0.597 119.461 120.200 -0.237 0.000 2.150 85 E HA -0.166 4.183 4.350 -0.000 0.000 0.193 85 E C 1.827 178.200 176.600 -0.377 0.000 0.985 85 E CA 1.203 57.244 56.400 -0.598 0.000 0.814 85 E CB -0.197 29.155 29.700 -0.580 0.000 0.752 85 E HN 0.493 nan 8.360 nan 0.000 0.466 86 L N 0.266 121.375 121.223 -0.190 0.000 2.156 86 L HA 0.078 4.418 4.340 -0.000 0.000 0.208 86 L C 2.129 178.933 176.870 -0.109 0.000 1.095 86 L CA 1.766 56.556 54.840 -0.084 0.000 0.770 86 L CB -0.243 41.853 42.059 0.062 0.000 0.914 86 L HN 0.186 nan 8.230 nan 0.000 0.439 87 A N -1.018 121.712 122.820 -0.150 0.000 1.878 87 A HA 0.008 4.328 4.320 -0.000 0.000 0.213 87 A C 2.016 179.468 177.584 -0.220 0.000 1.192 87 A CA 1.376 53.312 52.037 -0.168 0.000 0.619 87 A CB -0.571 18.326 19.000 -0.171 0.000 0.837 87 A HN 0.370 nan 8.150 nan 0.000 0.446 88 L N -1.398 119.662 121.223 -0.271 0.000 2.162 88 L HA 0.328 4.668 4.340 -0.000 0.000 0.205 88 L C 1.291 177.987 176.870 -0.290 0.000 1.086 88 L CA 1.471 56.140 54.840 -0.284 0.000 0.778 88 L CB -0.942 40.931 42.059 -0.310 0.000 0.928 88 L HN 0.706 nan 8.230 nan 0.000 0.446 89 G N -0.603 107.970 108.800 -0.378 0.000 2.650 89 G HA2 -0.153 3.806 3.960 -0.000 0.000 0.686 89 G HA3 -0.153 3.806 3.960 -0.000 0.000 0.686 89 G C 0.539 175.153 174.900 -0.476 0.000 1.205 89 G CA 0.006 44.903 45.100 -0.338 0.000 0.781 89 G HN 0.367 nan 8.290 nan 0.000 0.648 90 E N 0.326 120.301 120.200 -0.376 0.000 2.106 90 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 90 E C 1.655 178.188 176.600 -0.111 0.000 0.984 90 E CA 1.278 57.477 56.400 -0.333 0.000 0.806 90 E CB -0.015 29.567 29.700 -0.196 0.000 0.750 90 E HN 0.361 nan 8.360 nan 0.000 0.458 91 N N 0.524 119.175 118.700 -0.081 0.000 2.449 91 N HA 0.049 4.789 4.740 -0.000 0.000 0.191 91 N C -0.570 174.935 175.510 -0.009 0.000 1.161 91 N CA 0.019 53.058 53.050 -0.019 0.000 0.863 91 N CB 0.409 38.881 38.487 -0.025 0.000 0.980 91 N HN 0.014 nan 8.380 nan 0.000 0.458 92 S N 0.120 115.801 115.700 -0.031 0.000 2.562 92 S HA -0.032 4.438 4.470 -0.000 0.000 0.281 92 S C 1.317 175.953 174.600 0.059 0.000 1.333 92 S CA -0.360 57.833 58.200 -0.011 0.000 1.052 92 S CB 0.797 63.965 63.200 -0.054 0.000 0.884 92 S HN 0.310 nan 8.310 nan 0.000 0.506 93 E N 3.877 124.093 120.200 0.026 0.000 2.072 93 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 93 E C 2.028 178.661 176.600 0.055 0.000 0.985 93 E CA 1.225 57.647 56.400 0.035 0.000 0.801 93 E CB -0.457 29.249 29.700 0.009 0.000 0.750 93 E HN 0.746 nan 8.360 nan 0.000 0.452 94 A N 1.268 124.115 122.820 0.045 0.000 1.882 94 A HA -0.263 4.057 4.320 -0.000 0.000 0.220 94 A C 2.160 179.816 177.584 0.119 0.000 1.253 94 A CA 2.103 54.174 52.037 0.056 0.000 0.664 94 A CB -1.357 17.647 19.000 0.006 0.000 0.838 94 A HN 0.496 nan 8.150 nan 0.000 0.460 95 F N 0.177 120.066 119.950 -0.101 0.000 2.084 95 F HA -0.080 4.447 4.527 -0.000 0.000 0.296 95 F C 2.195 178.016 175.800 0.035 0.000 1.111 95 F CA 2.301 60.214 58.000 -0.145 0.000 1.224 95 F CB -0.246 38.604 39.000 -0.250 0.000 0.991 95 F HN 0.083 nan 8.300 nan 0.000 0.471 96 K N 0.603 121.100 120.400 0.161 0.000 2.074 96 K HA -0.157 4.163 4.320 -0.000 0.000 0.209 96 K C 2.062 178.648 176.600 -0.024 0.000 1.048 96 K CA 1.822 58.141 56.287 0.053 0.000 0.926 96 K CB -0.761 31.800 32.500 0.101 0.000 0.713 96 K HN 0.390 nan 8.250 nan 0.000 0.444 97 S N -0.869 114.836 115.700 0.009 0.000 2.603 97 S HA 0.155 4.625 4.470 -0.000 0.000 0.220 97 S C 1.138 175.728 174.600 -0.016 0.000 0.967 97 S CA 0.208 58.404 58.200 -0.006 0.000 0.920 97 S CB -0.177 63.027 63.200 0.007 0.000 0.773 97 S HN 0.390 nan 8.310 nan 0.000 0.529 98 G N 2.956 111.762 108.800 0.009 0.000 2.390 98 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.299 98 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.299 98 G C 0.366 175.242 174.900 -0.040 0.000 1.002 98 G CA 0.341 45.445 45.100 0.006 0.000 0.979 98 G HN 0.744 nan 8.290 nan 0.000 0.513 99 R N -0.745 119.809 120.500 0.089 0.000 2.555 99 R HA 0.439 4.779 4.340 -0.000 0.000 0.272 99 R C 0.542 176.886 176.300 0.073 0.000 1.089 99 R CA 0.045 56.163 56.100 0.031 0.000 1.126 99 R CB -0.203 30.119 30.300 0.037 0.000 1.250 99 R HN 0.724 nan 8.270 nan 0.000 0.551 100 Y N -2.688 117.564 120.300 -0.080 0.000 2.598 100 Y HA 0.727 5.277 4.550 -0.000 0.000 0.340 100 Y C -0.872 174.969 175.900 -0.097 0.000 1.038 100 Y CA -2.118 55.930 58.100 -0.086 0.000 1.100 100 Y CB 1.419 39.839 38.460 -0.067 0.000 1.281 100 Y HN -0.208 nan 8.280 nan 0.000 0.488 101 V N 1.872 121.719 119.914 -0.113 0.000 2.569 101 V HA 0.595 4.715 4.120 -0.000 0.000 0.301 101 V C -1.272 174.801 176.094 -0.036 0.000 1.044 101 V CA -0.185 62.004 62.300 -0.185 0.000 0.874 101 V CB 1.685 33.397 31.823 -0.186 0.000 1.002 101 V HN 1.039 nan 8.190 nan 0.000 0.424 102 T N 6.124 120.696 114.554 0.030 0.000 2.794 102 T HA 0.680 5.030 4.350 -0.000 0.000 0.280 102 T C -0.683 174.075 174.700 0.097 0.000 0.987 102 T CA -0.370 61.788 62.100 0.096 0.000 0.993 102 T CB 1.552 70.526 68.868 0.177 0.000 0.939 102 T HN 0.553 nan 8.240 nan 0.000 0.449 103 V N 3.449 123.457 119.914 0.156 0.000 2.588 103 V HA 0.384 4.503 4.120 -0.000 0.000 0.304 103 V C 0.092 176.346 176.094 0.266 0.000 1.042 103 V CA -0.956 61.457 62.300 0.189 0.000 0.877 103 V CB 1.992 33.932 31.823 0.196 0.000 0.996 103 V HN 0.918 nan 8.190 nan 0.000 0.425 104 Q N 2.714 122.682 119.800 0.279 0.000 2.421 104 Q HA 0.557 4.897 4.340 -0.000 0.000 0.255 104 Q C 0.013 176.170 176.000 0.262 0.000 1.013 104 Q CA 0.509 56.518 55.803 0.344 0.000 0.895 104 Q CB 1.255 30.145 28.738 0.254 0.000 1.271 104 Q HN 0.940 nan 8.270 nan 0.000 0.460 105 G N 1.847 110.778 108.800 0.218 0.000 2.684 105 G HA2 0.414 4.374 3.960 -0.000 0.000 0.290 105 G HA3 0.414 4.374 3.960 -0.000 0.000 0.290 105 G C -1.084 173.825 174.900 0.015 0.000 1.425 105 G CA -1.020 44.168 45.100 0.147 0.000 0.822 105 G HN 0.699 nan 8.290 nan 0.000 0.482 106 I N 2.176 122.692 120.570 -0.090 0.000 2.397 106 I HA 0.268 4.438 4.170 -0.000 0.000 0.291 106 I C 1.030 177.111 176.117 -0.061 0.000 1.125 106 I CA 0.714 61.926 61.300 -0.146 0.000 1.961 106 I CB -0.715 37.113 38.000 -0.286 0.000 1.508 106 I HN 0.609 nan 8.210 nan 0.000 0.886 107 S N 2.289 117.984 115.700 -0.009 0.000 3.683 107 S HA -0.187 4.283 4.470 -0.000 0.000 0.636 107 S C 1.532 176.149 174.600 0.027 0.000 2.235 107 S CA 0.416 58.627 58.200 0.018 0.000 2.445 107 S CB -1.197 61.997 63.200 -0.011 0.000 0.330 107 S HN 0.739 nan 8.310 nan 0.000 1.763 108 G N 0.141 108.931 108.800 -0.016 0.000 2.459 108 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.217 108 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.217 108 G C 1.437 176.350 174.900 0.023 0.000 1.183 108 G CA 1.979 47.065 45.100 -0.024 0.000 0.776 108 G HN 0.940 nan 8.290 nan 0.000 0.552 109 T N 1.166 115.739 114.554 0.033 0.000 2.652 109 T HA -0.088 4.262 4.350 -0.000 0.000 0.267 109 T C 2.503 177.205 174.700 0.004 0.000 1.039 109 T CA 1.583 63.715 62.100 0.053 0.000 1.153 109 T CB -0.843 68.075 68.868 0.084 0.000 0.863 109 T HN 0.371 nan 8.240 nan 0.000 0.428 110 G N 1.126 109.920 108.800 -0.010 0.000 2.450 110 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.220 110 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.220 110 G C 1.850 176.761 174.900 0.018 0.000 1.130 110 G CA 1.236 46.319 45.100 -0.028 0.000 0.760 110 G HN 0.529 nan 8.290 nan 0.000 0.557 111 S N 0.345 116.083 115.700 0.064 0.000 2.345 111 S HA -0.024 4.446 4.470 -0.000 0.000 0.219 111 S C 2.192 176.838 174.600 0.076 0.000 1.031 111 S CA 0.629 58.904 58.200 0.125 0.000 0.984 111 S CB -0.334 63.002 63.200 0.227 0.000 0.874 111 S HN 0.137 nan 8.310 nan 0.000 0.451 112 L N 1.895 123.188 121.223 0.118 0.000 2.013 112 L HA -0.093 4.247 4.340 -0.000 0.000 0.212 112 L C 2.507 179.326 176.870 -0.084 0.000 1.073 112 L CA 1.669 56.569 54.840 0.100 0.000 0.753 112 L CB -1.092 40.952 42.059 -0.024 0.000 0.890 112 L HN 0.171 nan 8.230 nan 0.000 0.432 113 R N -0.558 119.873 120.500 -0.115 0.000 2.070 113 R HA -0.113 4.227 4.340 -0.000 0.000 0.233 113 R C 2.212 178.443 176.300 -0.115 0.000 1.137 113 R CA 1.856 57.872 56.100 -0.140 0.000 0.945 113 R CB -0.983 29.264 30.300 -0.089 0.000 0.845 113 R HN 0.200 nan 8.270 nan 0.000 0.430 114 V N 0.367 120.213 119.914 -0.113 0.000 2.324 114 V HA -0.233 3.887 4.120 -0.000 0.000 0.250 114 V C 2.294 178.183 176.094 -0.341 0.000 1.060 114 V CA 2.168 64.378 62.300 -0.151 0.000 1.042 114 V CB -1.352 30.399 31.823 -0.120 0.000 0.650 114 V HN 0.646 nan 8.190 nan 0.000 0.450 115 G N -0.464 107.931 108.800 -0.675 0.000 2.446 115 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 115 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 115 G C 1.772 176.686 174.900 0.024 0.000 1.168 115 G CA 1.146 45.696 45.100 -0.917 0.000 0.771 115 G HN 0.639 nan 8.290 nan 0.000 0.551 116 A N 1.162 124.060 122.820 0.130 0.000 1.877 116 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 116 A C 2.295 179.980 177.584 0.168 0.000 1.186 116 A CA 2.020 54.203 52.037 0.244 0.000 0.620 116 A CB -0.541 18.468 19.000 0.014 0.000 0.822 116 A HN 0.351 nan 8.150 nan 0.000 0.443 117 N N -0.765 117.978 118.700 0.072 0.000 2.036 117 N HA -0.173 4.567 4.740 -0.000 0.000 0.195 117 N C 1.365 176.943 175.510 0.113 0.000 1.037 117 N CA 1.614 54.702 53.050 0.062 0.000 0.855 117 N CB -0.669 37.835 38.487 0.030 0.000 1.033 117 N HN 0.481 nan 8.380 nan 0.000 0.423 118 F N 1.685 121.654 119.950 0.032 0.000 2.065 118 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 118 F C 1.999 177.946 175.800 0.245 0.000 1.112 118 F CA 1.329 59.432 58.000 0.171 0.000 1.212 118 F CB -0.558 38.543 39.000 0.169 0.000 0.975 118 F HN -0.008 nan 8.300 nan 0.000 0.476 119 L N -0.206 121.176 121.223 0.266 0.000 1.990 119 L HA -0.279 4.061 4.340 -0.000 0.000 0.213 119 L C 2.637 179.599 176.870 0.153 0.000 1.072 119 L CA 1.874 56.862 54.840 0.246 0.000 0.755 119 L CB -1.181 41.086 42.059 0.347 0.000 0.889 119 L HN 0.248 nan 8.230 nan 0.000 0.432 120 Q N 0.502 120.366 119.800 0.108 0.000 2.234 120 Q HA -0.216 4.124 4.340 -0.000 0.000 0.206 120 Q C 2.209 178.146 176.000 -0.106 0.000 0.980 120 Q CA 1.577 57.401 55.803 0.036 0.000 0.869 120 Q CB 0.031 28.785 28.738 0.027 0.000 0.912 120 Q HN 0.437 nan 8.270 nan 0.000 0.436 121 R N -1.212 119.143 120.500 -0.242 0.000 2.054 121 R HA -0.049 4.290 4.340 -0.000 0.000 0.223 121 R C 2.265 178.236 176.300 -0.548 0.000 1.176 121 R CA 1.537 57.308 56.100 -0.549 0.000 0.934 121 R CB -0.246 29.440 30.300 -1.023 0.000 0.828 121 R HN 0.184 nan 8.270 nan 0.000 0.441 122 F N -0.378 119.393 119.950 -0.298 0.000 2.259 122 F HA -0.000 4.526 4.527 -0.000 0.000 0.298 122 F C 1.145 176.850 175.800 -0.158 0.000 1.088 122 F CA 0.081 57.900 58.000 -0.301 0.000 1.358 122 F CB -0.363 38.317 39.000 -0.533 0.000 1.040 122 F HN -0.001 nan 8.300 nan 0.000 0.505 123 F N 4.108 124.043 119.950 -0.026 0.000 2.624 123 F HA 0.028 4.555 4.527 -0.000 0.000 0.352 123 F C 1.768 177.517 175.800 -0.086 0.000 1.275 123 F CA -0.951 57.077 58.000 0.048 0.000 1.220 123 F CB -0.717 38.377 39.000 0.156 0.000 1.674 123 F HN 0.038 nan 8.300 nan 0.000 0.683 124 K N 0.858 120.855 120.400 -0.673 0.000 2.127 124 K HA -0.288 4.032 4.320 -0.000 0.000 0.208 124 K C 1.625 177.749 176.600 -0.793 0.000 1.047 124 K CA 2.125 57.941 56.287 -0.784 0.000 0.927 124 K CB -0.873 31.126 32.500 -0.835 0.000 0.716 124 K HN 0.410 nan 8.250 nan 0.000 0.450 125 F N 1.544 121.110 119.950 -0.639 0.000 2.154 125 F HA -0.136 4.391 4.527 -0.000 0.000 0.301 125 F C 1.739 177.453 175.800 -0.145 0.000 1.087 125 F CA 0.870 58.588 58.000 -0.469 0.000 1.274 125 F CB -0.520 38.161 39.000 -0.532 0.000 1.009 125 F HN 0.178 nan 8.300 nan 0.000 0.485 134 Y N 4.779 125.053 120.300 -0.042 0.000 2.320 134 Y HA 0.792 5.342 4.550 -0.000 0.000 0.334 134 Y C 0.230 176.194 175.900 0.107 0.000 1.055 134 Y CA -0.589 57.556 58.100 0.075 0.000 1.143 134 Y CB 1.572 40.147 38.460 0.193 0.000 1.193 134 Y HN 0.486 nan 8.280 nan 0.000 0.477 135 L N 5.756 127.041 121.223 0.104 0.000 2.354 135 L HA 0.600 4.940 4.340 -0.000 0.000 0.269 135 L C -2.429 174.102 176.870 -0.565 0.000 1.005 135 L CA -2.579 52.193 54.840 -0.112 0.000 0.819 135 L CB 1.947 43.909 42.059 -0.162 0.000 1.311 135 L HN 0.374 nan 8.230 nan 0.000 0.423 136 P HA 0.044 nan 4.420 nan 0.000 0.270 136 P C -1.365 175.655 177.300 -0.468 0.000 1.227 136 P CA -0.209 62.221 63.100 -1.115 0.000 0.788 136 P CB 0.386 31.562 31.700 -0.874 0.000 0.926 137 K N 2.080 122.325 120.400 -0.258 0.000 2.404 137 K HA 0.443 4.763 4.320 -0.000 0.000 0.257 137 K C -2.296 174.354 176.600 0.084 0.000 1.026 137 K CA -1.545 54.710 56.287 -0.053 0.000 0.951 137 K CB 1.263 33.763 32.500 -0.000 0.000 1.203 137 K HN 0.378 nan 8.250 nan 0.000 0.446 138 P HA 0.353 nan 4.420 nan 0.000 0.319 138 P C -0.795 176.466 177.300 -0.066 0.000 1.291 138 P CA -0.824 62.270 63.100 -0.009 0.000 0.817 138 P CB 1.646 33.355 31.700 0.014 0.000 1.349 139 S N -2.243 113.417 115.700 -0.067 0.000 2.685 139 S HA 0.505 4.975 4.470 -0.000 0.000 0.282 139 S C -1.683 172.993 174.600 0.126 0.000 1.159 139 S CA -0.624 57.549 58.200 -0.044 0.000 0.833 139 S CB 0.112 63.279 63.200 -0.055 0.000 1.151 139 S HN 0.387 nan 8.310 nan 0.000 0.485 140 W N 2.991 124.366 121.300 0.124 0.000 2.409 140 W HA 0.290 4.950 4.660 -0.000 0.000 0.338 140 W C 1.370 177.963 176.519 0.124 0.000 1.273 140 W CA 0.508 57.923 57.345 0.117 0.000 1.299 140 W CB -0.299 29.260 29.460 0.165 0.000 1.192 140 W HN 0.870 nan 8.180 nan 0.000 0.565 141 G N 4.134 112.799 108.800 -0.224 0.000 2.529 141 G HA2 -0.448 3.512 3.960 -0.000 0.000 0.219 141 G HA3 -0.448 3.512 3.960 -0.000 0.000 0.219 141 G C 1.493 176.123 174.900 -0.450 0.000 1.177 141 G CA 1.418 46.336 45.100 -0.303 0.000 0.773 141 G HN 0.600 nan 8.290 nan 0.000 0.573 142 N N 0.443 118.522 118.700 -1.034 0.000 2.258 142 N HA -0.098 4.641 4.740 -0.000 0.000 0.187 142 N C 1.831 176.982 175.510 -0.598 0.000 1.012 142 N CA 1.050 53.465 53.050 -1.058 0.000 0.870 142 N CB -0.390 37.132 38.487 -1.609 0.000 0.977 142 N HN 0.597 nan 8.380 nan 0.000 0.434 143 H N -1.447 117.486 119.070 -0.230 0.000 2.456 143 H HA -0.010 4.546 4.556 -0.000 0.000 0.296 143 H C 1.819 177.236 175.328 0.148 0.000 1.079 143 H CA 1.704 57.812 56.048 0.100 0.000 1.322 143 H CB -0.155 29.774 29.762 0.279 0.000 1.388 143 H HN 0.224 nan 8.280 nan 0.000 0.538 144 T N 1.081 115.716 114.554 0.136 0.000 2.643 144 T HA -0.120 4.230 4.350 -0.000 0.000 0.264 144 T C -0.553 174.191 174.700 0.074 0.000 1.045 144 T CA 1.392 63.556 62.100 0.108 0.000 1.155 144 T CB -1.156 67.728 68.868 0.027 0.000 0.863 144 T HN 0.345 nan 8.240 nan 0.000 0.420 145 P HA -0.013 nan 4.420 nan 0.000 0.215 145 P C 1.706 178.968 177.300 -0.064 0.000 1.157 145 P CA 1.025 64.091 63.100 -0.057 0.000 0.868 145 P CB -0.299 31.329 31.700 -0.119 0.000 0.788 146 I N -1.761 118.730 120.570 -0.131 0.000 2.145 146 I HA -0.292 3.878 4.170 -0.000 0.000 0.244 146 I C 2.345 178.325 176.117 -0.227 0.000 1.075 146 I CA 1.794 62.955 61.300 -0.231 0.000 1.332 146 I CB -0.540 37.224 38.000 -0.393 0.000 1.033 146 I HN -0.165 nan 8.210 nan 0.000 0.410 147 F N -0.024 119.930 119.950 0.006 0.000 2.234 147 F HA -0.080 4.447 4.527 -0.000 0.000 0.296 147 F C 2.650 178.460 175.800 0.017 0.000 1.089 147 F CA 1.075 59.093 58.000 0.029 0.000 1.343 147 F CB -0.489 38.535 39.000 0.040 0.000 1.040 147 F HN -0.072 nan 8.300 nan 0.000 0.498 148 R N 0.634 121.232 120.500 0.163 0.000 2.062 148 R HA -0.129 4.211 4.340 -0.000 0.000 0.229 148 R C 1.571 177.903 176.300 0.052 0.000 1.128 148 R CA 1.890 58.045 56.100 0.092 0.000 0.960 148 R CB -0.449 29.883 30.300 0.053 0.000 0.855 148 R HN 0.102 nan 8.270 nan 0.000 0.432 149 D N 0.665 121.077 120.400 0.019 0.000 2.182 149 D HA -0.124 4.516 4.640 -0.000 0.000 0.201 149 D C 1.534 177.837 176.300 0.005 0.000 0.986 149 D CA 1.422 55.420 54.000 -0.003 0.000 0.847 149 D CB -0.152 40.630 40.800 -0.032 0.000 0.942 149 D HN 0.390 nan 8.370 nan 0.000 0.467 150 A N -0.237 122.593 122.820 0.017 0.000 2.172 150 A HA 0.297 4.616 4.320 -0.000 0.000 0.216 150 A C 1.702 179.316 177.584 0.050 0.000 1.154 150 A CA 1.257 53.310 52.037 0.028 0.000 0.701 150 A CB -0.408 18.614 19.000 0.037 0.000 0.789 150 A HN 0.299 nan 8.150 nan 0.000 0.465 151 G N -1.520 107.315 108.800 0.058 0.000 2.203 151 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.231 151 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.231 151 G C -0.142 174.805 174.900 0.078 0.000 1.058 151 G CA 0.317 45.448 45.100 0.052 0.000 0.781 151 G HN 0.438 nan 8.290 nan 0.000 0.496 155 L N 1.348 122.527 121.223 -0.074 0.000 2.342 155 L HA 0.579 4.919 4.340 -0.000 0.000 0.271 155 L C -0.025 176.704 176.870 -0.234 0.000 1.008 155 L CA -0.434 54.323 54.840 -0.138 0.000 0.818 155 L CB 1.755 43.771 42.059 -0.071 0.000 1.296 155 L HN 0.498 nan 8.230 nan 0.000 0.427 156 Q N 1.166 120.741 119.800 -0.376 0.000 2.991 156 Q HA 0.885 5.225 4.340 -0.000 0.000 0.322 156 Q C -1.380 174.446 176.000 -0.291 0.000 0.978 156 Q CA -0.995 54.511 55.803 -0.495 0.000 0.787 156 Q CB 2.420 30.441 28.738 -1.195 0.000 1.492 156 Q HN 0.660 nan 8.270 nan 0.000 0.498 157 A N 0.236 122.987 122.820 -0.114 0.000 2.587 157 A HA 0.749 5.069 4.320 -0.000 0.000 0.293 157 A C -1.999 175.755 177.584 0.285 0.000 1.087 157 A CA -0.607 51.460 52.037 0.049 0.000 0.692 157 A CB 1.357 20.338 19.000 -0.032 0.000 1.291 157 A HN 0.640 nan 8.150 nan 0.000 0.407 158 Y N -0.495 119.907 120.300 0.169 0.000 2.499 158 Y HA 0.816 5.366 4.550 -0.000 0.000 0.347 158 Y C -0.043 175.929 175.900 0.120 0.000 0.987 158 Y CA -1.142 57.046 58.100 0.146 0.000 1.044 158 Y CB 1.121 39.657 38.460 0.126 0.000 1.245 158 Y HN 0.734 nan 8.280 nan 0.000 0.461 159 R N 1.639 122.267 120.500 0.213 0.000 2.694 159 R HA 0.137 4.476 4.340 -0.000 0.000 0.268 159 R C -0.854 175.573 176.300 0.212 0.000 1.061 159 R CA 0.376 56.559 56.100 0.137 0.000 1.133 159 R CB 0.361 30.715 30.300 0.091 0.000 1.020 159 R HN 0.956 nan 8.270 nan 0.000 0.475 160 Y N 0.581 120.880 120.300 -0.002 0.000 2.855 160 Y HA 0.145 4.695 4.550 -0.000 0.000 0.251 160 Y C -0.946 174.984 175.900 0.050 0.000 1.152 160 Y CA -0.190 57.903 58.100 -0.011 0.000 1.201 160 Y CB 0.447 38.809 38.460 -0.163 0.000 1.392 160 Y HN 0.569 nan 8.280 nan 0.000 0.470 161 Y N 1.792 122.123 120.300 0.051 0.000 2.468 161 Y HA 0.486 5.036 4.550 -0.000 0.000 0.342 161 Y C -1.124 174.792 175.900 0.026 0.000 1.021 161 Y CA -1.075 57.039 58.100 0.023 0.000 1.079 161 Y CB 1.370 39.931 38.460 0.169 0.000 1.226 161 Y HN 0.041 nan 8.280 nan 0.000 0.460 162 D N 7.279 127.369 120.400 -0.517 0.000 2.446 162 D HA 0.242 4.882 4.640 -0.000 0.000 0.251 162 D C -2.166 173.694 176.300 -0.733 0.000 1.137 162 D CA -2.004 51.737 54.000 -0.432 0.000 0.890 162 D CB 2.103 42.722 40.800 -0.302 0.000 1.071 162 D HN 0.348 nan 8.370 nan 0.000 0.528 163 P HA -0.126 nan 4.420 nan 0.000 0.218 163 P C 1.116 178.302 177.300 -0.191 0.000 1.149 163 P CA 0.902 63.920 63.100 -0.135 0.000 0.817 163 P CB 0.710 32.461 31.700 0.086 0.000 0.785 164 K N -0.729 119.563 120.400 -0.181 0.000 2.002 164 K HA -0.054 4.266 4.320 -0.000 0.000 0.209 164 K C 2.167 178.653 176.600 -0.190 0.000 1.048 164 K CA 1.805 58.000 56.287 -0.153 0.000 0.930 164 K CB -0.813 31.617 32.500 -0.116 0.000 0.714 164 K HN 0.057 nan 8.250 nan 0.000 0.438 165 T N -0.242 114.174 114.554 -0.230 0.000 3.067 165 T HA -0.007 4.343 4.350 -0.000 0.000 0.261 165 T C 0.408 174.953 174.700 -0.258 0.000 1.110 165 T CA 0.501 62.471 62.100 -0.218 0.000 1.113 165 T CB -0.323 68.423 68.868 -0.202 0.000 0.917 165 T HN 0.302 nan 8.240 nan 0.000 0.499 166 C N 3.211 122.263 119.300 -0.413 0.000 4.300 166 C HA -0.054 4.406 4.460 -0.000 0.000 0.304 166 C C 0.868 175.727 174.990 -0.217 0.000 1.367 166 C CA 0.344 59.163 59.018 -0.332 0.000 2.032 166 C CB -2.909 24.750 27.740 -0.134 0.000 1.285 166 C HN 0.770 nan 8.230 nan 0.000 0.737 167 S N -1.544 113.881 115.700 -0.458 0.000 2.727 167 S HA 0.774 5.244 4.470 -0.000 0.000 0.278 167 S C -0.850 173.597 174.600 -0.255 0.000 1.186 167 S CA -0.952 57.124 58.200 -0.205 0.000 0.836 167 S CB 0.867 64.005 63.200 -0.104 0.000 1.186 167 S HN 0.832 nan 8.310 nan 0.000 0.499 168 L N 2.019 123.135 121.223 -0.180 0.000 2.426 168 L HA 0.461 4.801 4.340 -0.000 0.000 0.271 168 L C -0.172 176.586 176.870 -0.186 0.000 1.169 168 L CA 0.350 55.030 54.840 -0.266 0.000 0.836 168 L CB 0.550 42.414 42.059 -0.325 0.000 1.112 168 L HN 0.817 nan 8.230 nan 0.000 0.465 169 D N 3.228 123.520 120.400 -0.180 0.000 2.781 169 D HA -0.016 4.624 4.640 -0.000 0.000 0.254 169 D C 0.957 177.240 176.300 -0.027 0.000 1.213 169 D CA -0.096 53.851 54.000 -0.088 0.000 0.994 169 D CB -0.139 40.618 40.800 -0.072 0.000 1.019 169 D HN 0.468 nan 8.370 nan 0.000 0.514 170 F N 1.108 120.956 119.950 -0.169 0.000 2.202 170 F HA -0.207 4.320 4.527 -0.000 0.000 0.301 170 F C 2.018 177.770 175.800 -0.080 0.000 1.082 170 F CA 1.432 59.350 58.000 -0.136 0.000 1.313 170 F CB -0.273 38.646 39.000 -0.135 0.000 1.024 170 F HN 0.164 nan 8.300 nan 0.000 0.495 171 T N -0.895 113.633 114.554 -0.043 0.000 2.708 171 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 171 T C 2.290 176.899 174.700 -0.153 0.000 1.037 171 T CA 1.379 63.412 62.100 -0.112 0.000 1.146 171 T CB -1.347 67.499 68.868 -0.037 0.000 0.865 171 T HN 0.398 nan 8.240 nan 0.000 0.435 172 G N 1.376 110.120 108.800 -0.094 0.000 2.421 172 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.216 172 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.216 172 G C 1.882 176.748 174.900 -0.056 0.000 1.171 172 G CA 0.975 46.041 45.100 -0.056 0.000 0.775 172 G HN 0.612 nan 8.290 nan 0.000 0.543 173 A N 0.729 123.502 122.820 -0.078 0.000 1.851 173 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 173 A C 2.466 179.941 177.584 -0.181 0.000 1.195 173 A CA 2.410 54.428 52.037 -0.032 0.000 0.622 173 A CB -0.457 18.531 19.000 -0.019 0.000 0.831 173 A HN 0.275 nan 8.150 nan 0.000 0.444 174 M N 0.062 119.416 119.600 -0.410 0.000 2.106 174 M HA -0.195 4.285 4.480 -0.000 0.000 0.259 174 M C 1.957 178.128 176.300 -0.216 0.000 1.068 174 M CA 1.714 56.770 55.300 -0.407 0.000 1.100 174 M CB -1.747 30.514 32.600 -0.563 0.000 1.351 174 M HN 0.554 nan 8.290 nan 0.000 0.404 175 E N 0.199 120.307 120.200 -0.153 0.000 2.033 175 E HA -0.223 4.126 4.350 -0.000 0.000 0.199 175 E C 1.700 178.260 176.600 -0.067 0.000 1.011 175 E CA 1.513 57.860 56.400 -0.088 0.000 0.815 175 E CB -0.391 29.277 29.700 -0.052 0.000 0.755 175 E HN 0.497 nan 8.360 nan 0.000 0.451 176 D N 1.133 121.511 120.400 -0.037 0.000 2.137 176 D HA -0.179 4.461 4.640 -0.000 0.000 0.189 176 D C 2.139 178.397 176.300 -0.071 0.000 0.998 176 D CA 1.050 55.051 54.000 0.002 0.000 0.839 176 D CB -0.508 40.353 40.800 0.103 0.000 0.962 176 D HN 0.166 nan 8.370 nan 0.000 0.446 177 I N 1.359 121.853 120.570 -0.126 0.000 2.194 177 I HA -0.292 3.877 4.170 -0.000 0.000 0.246 177 I C 2.450 178.460 176.117 -0.179 0.000 1.093 177 I CA 1.456 62.623 61.300 -0.221 0.000 1.355 177 I CB -0.593 37.251 38.000 -0.261 0.000 1.046 177 I HN 0.020 nan 8.210 nan 0.000 0.413 178 S N 0.541 116.158 115.700 -0.137 0.000 2.419 178 S HA -0.212 4.258 4.470 -0.000 0.000 0.235 178 S C 1.815 176.364 174.600 -0.085 0.000 1.019 178 S CA 1.075 59.213 58.200 -0.104 0.000 0.982 178 S CB -0.382 62.762 63.200 -0.092 0.000 0.789 178 S HN 0.450 nan 8.310 nan 0.000 0.490 179 K N 0.226 120.577 120.400 -0.082 0.000 2.404 179 K HA 0.369 4.689 4.320 -0.000 0.000 0.194 179 K C -0.295 176.259 176.600 -0.076 0.000 1.023 179 K CA -0.206 56.048 56.287 -0.055 0.000 1.094 179 K CB 0.012 32.498 32.500 -0.022 0.000 0.841 179 K HN 0.398 nan 8.250 nan 0.000 0.523 180 I N 3.195 123.665 120.570 -0.168 0.000 2.471 180 I HA 0.043 4.213 4.170 -0.000 0.000 0.286 180 I C -2.104 173.933 176.117 -0.134 0.000 1.079 180 I CA -2.281 58.853 61.300 -0.276 0.000 1.398 180 I CB 0.691 38.365 38.000 -0.543 0.000 1.403 180 I HN -0.110 nan 8.210 nan 0.000 0.530 181 P HA -0.052 nan 4.420 nan 0.000 0.266 181 P C -0.554 176.760 177.300 0.023 0.000 1.195 181 P CA -0.221 62.891 63.100 0.019 0.000 0.768 181 P CB 0.211 31.959 31.700 0.080 0.000 0.838 182 E N 3.730 123.944 120.200 0.024 0.000 2.481 182 E HA -0.155 4.194 4.350 -0.000 0.000 0.263 182 E C -0.305 176.338 176.600 0.073 0.000 0.992 182 E CA 0.160 56.575 56.400 0.026 0.000 0.938 182 E CB -0.057 29.646 29.700 0.006 0.000 0.933 182 E HN 0.424 nan 8.360 nan 0.000 0.453 183 K N 0.983 121.433 120.400 0.084 0.000 3.125 183 K HA -0.109 4.211 4.320 -0.000 0.000 0.268 183 K C -0.725 176.101 176.600 0.377 0.000 1.078 183 K CA 0.822 57.221 56.287 0.185 0.000 0.775 183 K CB -1.649 30.892 32.500 0.069 0.000 1.253 183 K HN 0.571 nan 8.250 nan 0.000 0.486 184 S N 0.085 115.951 115.700 0.277 0.000 2.718 184 S HA 0.657 5.127 4.470 -0.000 0.000 0.300 184 S C 0.366 175.097 174.600 0.218 0.000 1.117 184 S CA -0.925 57.462 58.200 0.311 0.000 1.002 184 S CB 1.380 64.710 63.200 0.217 0.000 1.092 184 S HN 0.254 nan 8.310 nan 0.000 0.542 185 I N 1.785 122.475 120.570 0.200 0.000 2.353 185 I HA 0.460 4.630 4.170 -0.000 0.000 0.293 185 I C -0.450 175.746 176.117 0.132 0.000 0.992 185 I CA -0.171 61.169 61.300 0.067 0.000 1.268 185 I CB 0.878 38.858 38.000 -0.034 0.000 1.387 185 I HN 0.408 nan 8.210 nan 0.000 0.478 186 I N 7.335 127.952 120.570 0.077 0.000 2.439 186 I HA 0.350 4.520 4.170 -0.000 0.000 0.285 186 I C -1.120 175.030 176.117 0.056 0.000 1.021 186 I CA -0.845 60.500 61.300 0.074 0.000 1.091 186 I CB 1.606 39.578 38.000 -0.047 0.000 1.242 186 I HN 0.531 nan 8.210 nan 0.000 0.439 187 L N 8.358 129.627 121.223 0.076 0.000 2.319 187 L HA 0.431 4.771 4.340 -0.000 0.000 0.280 187 L C -1.346 175.583 176.870 0.097 0.000 1.099 187 L CA -0.099 54.757 54.840 0.026 0.000 0.828 187 L CB 0.575 42.562 42.059 -0.121 0.000 1.150 187 L HN 0.551 nan 8.230 nan 0.000 0.442 188 L N 5.420 126.618 121.223 -0.041 0.000 2.381 188 L HA 0.406 4.746 4.340 -0.000 0.000 0.274 188 L C -0.540 176.423 176.870 0.155 0.000 0.988 188 L CA -0.690 54.138 54.840 -0.019 0.000 0.824 188 L CB 1.635 43.375 42.059 -0.532 0.000 1.263 188 L HN 0.587 nan 8.230 nan 0.000 0.410 189 H N 2.966 122.144 119.070 0.180 0.000 3.015 189 H HA 0.109 4.665 4.556 -0.000 0.000 0.268 189 H C 0.980 176.568 175.328 0.433 0.000 1.113 189 H CA -0.186 56.026 56.048 0.273 0.000 1.479 189 H CB 1.434 31.349 29.762 0.255 0.000 1.493 189 H HN 0.912 nan 8.280 nan 0.000 0.486 190 A N 3.775 126.923 122.820 0.546 0.000 2.009 190 A HA -0.196 4.124 4.320 -0.000 0.000 0.222 190 A C 1.225 179.026 177.584 0.361 0.000 1.175 190 A CA 1.612 53.929 52.037 0.467 0.000 0.651 190 A CB -0.531 18.615 19.000 0.243 0.000 0.815 190 A HN 0.862 nan 8.150 nan 0.000 0.459 191 C N -6.417 113.124 119.300 0.402 0.000 3.274 191 C HA 0.610 5.070 4.460 -0.000 0.000 0.415 191 C C 0.155 175.342 174.990 0.327 0.000 1.009 191 C CA -0.761 58.477 59.018 0.368 0.000 1.163 191 C CB 0.399 28.294 27.740 0.259 0.000 1.549 191 C HN 2.333 nan 8.230 nan 0.000 0.599 192 A N 2.872 125.866 122.820 0.291 0.000 2.546 192 A HA -0.029 4.291 4.320 -0.000 0.000 0.295 192 A C 0.215 177.908 177.584 0.181 0.000 1.455 192 A CA 1.186 53.322 52.037 0.165 0.000 0.730 192 A CB -2.167 16.824 19.000 -0.016 0.000 1.111 192 A HN 2.583 nan 8.150 nan 0.000 0.411 193 H N 1.200 120.398 119.070 0.212 0.000 3.038 193 H HA 0.184 4.740 4.556 -0.000 0.000 0.338 193 H C 0.152 175.571 175.328 0.152 0.000 1.041 193 H CA 1.485 57.682 56.048 0.249 0.000 1.394 193 H CB 0.513 30.297 29.762 0.037 0.000 1.357 193 H HN 0.687 nan 8.280 nan 0.000 0.600 194 N N 5.865 124.462 118.700 -0.172 0.000 2.417 194 N HA 0.181 4.921 4.740 -0.000 0.000 0.274 194 N C -2.345 172.883 175.510 -0.469 0.000 0.987 194 N CA -2.206 50.713 53.050 -0.219 0.000 0.912 194 N CB 1.743 40.185 38.487 -0.074 0.000 1.177 194 N HN 0.433 nan 8.380 nan 0.000 0.490 195 P HA 0.191 nan 4.420 nan 0.000 0.280 195 P C 0.668 177.589 177.300 -0.632 0.000 1.431 195 P CA 0.016 62.746 63.100 -0.617 0.000 1.058 195 P CB 0.759 31.893 31.700 -0.944 0.000 1.521 196 T N -0.046 114.347 114.554 -0.268 0.000 2.698 196 T HA 0.119 4.469 4.350 -0.000 0.000 0.260 196 T C 1.501 176.277 174.700 0.126 0.000 1.044 196 T CA 2.318 64.328 62.100 -0.150 0.000 1.149 196 T CB -0.793 68.114 68.868 0.065 0.000 0.864 196 T HN 0.286 nan 8.240 nan 0.000 0.419 197 G N 0.331 109.268 108.800 0.229 0.000 2.134 197 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.209 197 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.209 197 G C -0.078 174.962 174.900 0.233 0.000 0.993 197 G CA -0.050 45.184 45.100 0.223 0.000 0.669 197 G HN 0.659 nan 8.290 nan 0.000 0.519 198 V N 0.037 120.109 119.914 0.263 0.000 2.623 198 V HA 0.701 4.821 4.120 -0.000 0.000 0.304 198 V C -1.079 175.156 176.094 0.236 0.000 1.054 198 V CA -1.240 61.193 62.300 0.222 0.000 0.882 198 V CB 2.102 34.059 31.823 0.223 0.000 1.002 198 V HN 0.170 nan 8.190 nan 0.000 0.424 199 D N 3.694 124.213 120.400 0.198 0.000 2.433 199 D HA 0.592 5.232 4.640 -0.000 0.000 0.236 199 D C -2.688 173.649 176.300 0.061 0.000 1.026 199 D CA -1.302 52.849 54.000 0.251 0.000 0.884 199 D CB 2.636 43.651 40.800 0.358 0.000 1.384 199 D HN 0.285 nan 8.370 nan 0.000 0.477 200 P HA 0.177 nan 4.420 nan 0.000 0.269 200 P C -0.062 177.134 177.300 -0.174 0.000 1.215 200 P CA -0.218 62.640 63.100 -0.404 0.000 0.780 200 P CB 0.909 32.047 31.700 -0.936 0.000 0.898 201 R N 1.047 121.432 120.500 -0.191 0.000 2.490 201 R HA 0.052 4.392 4.340 -0.000 0.000 0.278 201 R C 1.663 177.969 176.300 0.010 0.000 1.069 201 R CA -0.160 55.896 56.100 -0.074 0.000 1.080 201 R CB 0.245 30.456 30.300 -0.149 0.000 1.030 201 R HN 0.489 nan 8.270 nan 0.000 0.491 202 Q N 1.883 121.684 119.800 0.001 0.000 2.250 202 Q HA -0.316 4.024 4.340 -0.000 0.000 0.215 202 Q C 1.502 177.517 176.000 0.025 0.000 1.002 202 Q CA 2.542 58.254 55.803 -0.151 0.000 0.910 202 Q CB 0.140 28.586 28.738 -0.487 0.000 0.939 202 Q HN 0.688 nan 8.270 nan 0.000 0.416 203 E N -0.522 119.654 120.200 -0.040 0.000 2.076 203 E HA -0.213 4.137 4.350 -0.000 0.000 0.190 203 E C 1.881 178.469 176.600 -0.020 0.000 0.979 203 E CA 1.250 57.635 56.400 -0.025 0.000 0.807 203 E CB -0.409 29.246 29.700 -0.075 0.000 0.761 203 E HN 0.596 nan 8.360 nan 0.000 0.454 204 Q N 0.076 119.765 119.800 -0.185 0.000 2.167 204 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 204 Q C 1.897 177.931 176.000 0.057 0.000 0.970 204 Q CA 1.493 57.056 55.803 -0.400 0.000 0.855 204 Q CB -0.249 27.889 28.738 -0.999 0.000 0.911 204 Q HN 0.363 nan 8.270 nan 0.000 0.438 205 W N 1.640 123.058 121.300 0.197 0.000 2.354 205 W HA -0.166 4.493 4.660 -0.000 0.000 0.315 205 W C 2.197 178.958 176.519 0.403 0.000 1.206 205 W CA 0.778 58.384 57.345 0.434 0.000 1.290 205 W CB 0.043 29.875 29.460 0.620 0.000 1.152 205 W HN 0.020 nan 8.180 nan 0.000 0.489 206 K N 0.011 120.720 120.400 0.515 0.000 2.089 206 K HA -0.267 4.053 4.320 -0.000 0.000 0.210 206 K C 1.646 178.422 176.600 0.293 0.000 1.048 206 K CA 1.896 58.379 56.287 0.327 0.000 0.926 206 K CB -0.426 32.190 32.500 0.194 0.000 0.714 206 K HN 0.089 nan 8.250 nan 0.000 0.448 207 E N 1.125 121.494 120.200 0.283 0.000 2.031 207 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 207 E C 1.982 178.721 176.600 0.232 0.000 0.994 207 E CA 1.021 57.578 56.400 0.261 0.000 0.800 207 E CB -0.231 29.710 29.700 0.403 0.000 0.752 207 E HN 0.181 nan 8.360 nan 0.000 0.447 208 L N -0.174 121.252 121.223 0.338 0.000 2.042 208 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 208 L C 2.396 179.357 176.870 0.151 0.000 1.076 208 L CA 1.330 56.349 54.840 0.298 0.000 0.749 208 L CB -0.566 41.830 42.059 0.562 0.000 0.893 208 L HN 0.172 nan 8.230 nan 0.000 0.432 209 A N -1.094 121.722 122.820 -0.006 0.000 2.024 209 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 209 A C 2.486 179.924 177.584 -0.244 0.000 1.164 209 A CA 2.027 53.712 52.037 -0.586 0.000 0.643 209 A CB -0.462 18.077 19.000 -0.767 0.000 0.806 209 A HN 0.396 nan 8.150 nan 0.000 0.451 210 S N -0.664 115.005 115.700 -0.052 0.000 2.345 210 S HA -0.101 4.369 4.470 -0.000 0.000 0.219 210 S C 1.951 176.530 174.600 -0.035 0.000 1.031 210 S CA 1.342 59.526 58.200 -0.027 0.000 0.984 210 S CB -0.444 62.771 63.200 0.026 0.000 0.874 210 S HN 0.353 nan 8.310 nan 0.000 0.451 211 V N 1.622 121.526 119.914 -0.016 0.000 2.287 211 V HA -0.156 3.964 4.120 -0.000 0.000 0.248 211 V C 2.340 178.414 176.094 -0.034 0.000 1.053 211 V CA 1.528 63.811 62.300 -0.030 0.000 1.027 211 V CB -0.787 31.012 31.823 -0.041 0.000 0.646 211 V HN 0.300 nan 8.190 nan 0.000 0.447 212 V N 0.143 120.046 119.914 -0.017 0.000 2.255 212 V HA -0.355 3.765 4.120 -0.000 0.000 0.247 212 V C 2.489 178.576 176.094 -0.012 0.000 1.051 212 V CA 2.650 64.957 62.300 0.010 0.000 1.018 212 V CB -0.695 31.196 31.823 0.114 0.000 0.641 212 V HN 0.622 nan 8.190 nan 0.000 0.445 213 K N 0.899 121.266 120.400 -0.055 0.000 2.044 213 K HA -0.270 4.050 4.320 -0.000 0.000 0.210 213 K C 2.156 178.734 176.600 -0.036 0.000 1.049 213 K CA 2.412 58.666 56.287 -0.055 0.000 0.927 213 K CB -0.411 32.029 32.500 -0.101 0.000 0.713 213 K HN 0.493 nan 8.250 nan 0.000 0.443 214 K N 0.166 120.544 120.400 -0.036 0.000 1.973 214 K HA -0.151 4.169 4.320 -0.000 0.000 0.212 214 K C 1.822 178.406 176.600 -0.027 0.000 1.047 214 K CA 1.514 57.784 56.287 -0.029 0.000 0.937 214 K CB -0.165 32.319 32.500 -0.027 0.000 0.721 214 K HN 0.049 nan 8.250 nan 0.000 0.440 215 R N 1.098 121.580 120.500 -0.030 0.000 2.328 215 R HA -0.091 4.249 4.340 -0.000 0.000 0.207 215 R C 0.215 176.504 176.300 -0.018 0.000 1.056 215 R CA 0.833 56.915 56.100 -0.030 0.000 1.016 215 R CB -1.399 28.873 30.300 -0.045 0.000 0.872 215 R HN 0.644 nan 8.270 nan 0.000 0.471 216 N N 0.717 119.410 118.700 -0.012 0.000 2.681 216 N HA -0.171 4.569 4.740 -0.000 0.000 0.259 216 N C -0.915 174.613 175.510 0.030 0.000 1.066 216 N CA -0.095 52.955 53.050 -0.001 0.000 0.717 216 N CB -0.590 37.883 38.487 -0.023 0.000 0.885 216 N HN 0.166 nan 8.380 nan 0.000 0.547 217 L N 0.583 121.834 121.223 0.047 0.000 2.397 217 L HA 0.593 4.933 4.340 -0.000 0.000 0.266 217 L C 0.354 177.286 176.870 0.103 0.000 1.040 217 L CA -0.997 53.889 54.840 0.076 0.000 0.800 217 L CB 0.808 42.884 42.059 0.029 0.000 1.324 217 L HN 0.135 nan 8.230 nan 0.000 0.469 218 L N 1.009 122.282 121.223 0.083 0.000 2.272 218 L HA 0.553 4.893 4.340 -0.000 0.000 0.289 218 L C -0.189 176.727 176.870 0.076 0.000 1.032 218 L CA 0.025 54.887 54.840 0.036 0.000 0.810 218 L CB 1.243 43.182 42.059 -0.199 0.000 1.205 218 L HN 0.618 nan 8.230 nan 0.000 0.422 219 A N 4.731 127.633 122.820 0.137 0.000 2.273 219 A HA 0.387 4.707 4.320 -0.000 0.000 0.320 219 A C -1.478 176.233 177.584 0.211 0.000 1.358 219 A CA -0.373 51.753 52.037 0.148 0.000 0.910 219 A CB 0.057 19.197 19.000 0.233 0.000 1.159 219 A HN 0.566 nan 8.150 nan 0.000 0.526 220 Y N 3.052 123.371 120.300 0.032 0.000 2.367 220 Y HA 0.592 5.141 4.550 -0.000 0.000 0.342 220 Y C -1.321 174.630 175.900 0.085 0.000 0.979 220 Y CA -1.588 56.597 58.100 0.142 0.000 1.161 220 Y CB 0.349 38.925 38.460 0.194 0.000 1.155 220 Y HN 0.538 nan 8.280 nan 0.000 0.503 221 F N 4.205 124.442 119.950 0.479 0.000 2.420 221 F HA 0.257 4.784 4.527 -0.000 0.000 0.342 221 F C -0.032 175.952 175.800 0.308 0.000 1.113 221 F CA -0.646 57.517 58.000 0.272 0.000 1.059 221 F CB 1.177 40.220 39.000 0.071 0.000 1.128 221 F HN 0.403 nan 8.300 nan 0.000 0.475 222 D N 4.615 125.226 120.400 0.351 0.000 2.414 222 D HA 0.292 4.932 4.640 -0.000 0.000 0.232 222 D C -1.012 175.375 176.300 0.146 0.000 1.070 222 D CA -0.286 53.842 54.000 0.213 0.000 0.839 222 D CB 0.910 41.779 40.800 0.115 0.000 1.079 222 D HN 0.507 nan 8.370 nan 0.000 0.521 223 M N 4.047 123.704 119.600 0.094 0.000 2.065 223 M HA 0.470 4.950 4.480 -0.000 0.000 0.308 223 M C -0.251 175.986 176.300 -0.105 0.000 0.939 223 M CA -0.512 54.813 55.300 0.042 0.000 0.890 223 M CB 1.182 33.795 32.600 0.021 0.000 1.383 223 M HN 0.504 nan 8.290 nan 0.000 0.381 224 A N 3.053 125.748 122.820 -0.208 0.000 2.308 224 A HA 0.187 4.506 4.320 -0.000 0.000 0.217 224 A C -0.083 177.007 177.584 -0.825 0.000 1.216 224 A CA 0.394 52.076 52.037 -0.591 0.000 0.864 224 A CB -0.071 18.378 19.000 -0.918 0.000 0.902 224 A HN 0.836 nan 8.150 nan 0.000 0.499 225 Y N -0.686 119.595 120.300 -0.030 0.000 2.750 225 Y HA 0.264 4.814 4.550 -0.000 0.000 0.247 225 Y C 0.435 176.425 175.900 0.151 0.000 1.098 225 Y CA -0.821 57.316 58.100 0.062 0.000 1.120 225 Y CB -0.133 38.358 38.460 0.053 0.000 1.210 225 Y HN 0.345 nan 8.280 nan 0.000 0.601 226 Q N 1.188 121.093 119.800 0.175 0.000 2.239 226 Q HA 0.293 4.633 4.340 -0.000 0.000 0.286 226 Q C 1.188 177.270 176.000 0.136 0.000 1.102 226 Q CA 1.666 57.545 55.803 0.128 0.000 0.936 226 Q CB 0.148 28.914 28.738 0.048 0.000 1.127 226 Q HN 0.834 nan 8.270 nan 0.000 0.380 227 G N 3.461 112.306 108.800 0.075 0.000 2.176 227 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.232 227 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.232 227 G C 0.047 174.884 174.900 -0.106 0.000 0.986 227 G CA -0.014 45.040 45.100 -0.078 0.000 0.643 227 G HN 0.659 nan 8.290 nan 0.000 0.522 228 F N 0.950 120.923 119.950 0.040 0.000 2.678 228 F HA 0.604 5.131 4.527 -0.000 0.000 0.305 228 F C 2.163 177.973 175.800 0.016 0.000 1.090 228 F CA 1.079 59.098 58.000 0.033 0.000 1.272 228 F CB 0.606 39.671 39.000 0.109 0.000 1.060 228 F HN 0.301 nan 8.300 nan 0.000 0.576 229 A N -0.656 122.269 122.820 0.174 0.000 1.920 229 A HA 0.017 4.337 4.320 -0.000 0.000 0.209 229 A C 2.066 179.693 177.584 0.071 0.000 1.229 229 A CA 1.259 53.374 52.037 0.130 0.000 0.671 229 A CB -0.615 18.474 19.000 0.149 0.000 0.886 229 A HN 0.222 nan 8.150 nan 0.000 0.461 230 S N -2.822 112.900 115.700 0.037 0.000 2.512 230 S HA 0.426 4.896 4.470 -0.000 0.000 0.216 230 S C 1.400 175.966 174.600 -0.056 0.000 1.006 230 S CA 1.154 59.352 58.200 -0.003 0.000 0.915 230 S CB 0.428 63.625 63.200 -0.004 0.000 0.824 230 S HN 1.911 nan 8.310 nan 0.000 0.497 231 G N 1.086 109.825 108.800 -0.102 0.000 2.176 231 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.253 231 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.253 231 G C -0.337 174.444 174.900 -0.197 0.000 0.979 231 G CA 0.266 45.250 45.100 -0.193 0.000 0.641 231 G HN 0.626 nan 8.290 nan 0.000 0.530 232 D N 0.012 120.331 120.400 -0.136 0.000 2.375 232 D HA 0.522 5.162 4.640 -0.000 0.000 0.247 232 D C 1.850 178.083 176.300 -0.111 0.000 1.061 232 D CA -0.278 53.646 54.000 -0.128 0.000 0.834 232 D CB 1.327 42.080 40.800 -0.079 0.000 1.247 232 D HN 0.350 nan 8.370 nan 0.000 0.489 233 I N 1.092 121.577 120.570 -0.141 0.000 2.876 233 I HA 0.070 4.240 4.170 -0.000 0.000 0.264 233 I C 1.389 177.476 176.117 -0.050 0.000 1.204 233 I CA 0.241 61.482 61.300 -0.098 0.000 1.485 233 I CB -0.121 37.804 38.000 -0.125 0.000 1.103 233 I HN 0.162 nan 8.210 nan 0.000 0.446 234 N N 1.594 120.264 118.700 -0.050 0.000 2.083 234 N HA -0.150 4.590 4.740 -0.000 0.000 0.190 234 N C 1.985 177.511 175.510 0.027 0.000 1.047 234 N CA 1.266 54.303 53.050 -0.020 0.000 0.845 234 N CB -0.160 38.314 38.487 -0.022 0.000 1.025 234 N HN 0.233 nan 8.380 nan 0.000 0.428 235 R N 1.357 121.872 120.500 0.026 0.000 2.113 235 R HA -0.194 4.146 4.340 -0.000 0.000 0.244 235 R C 1.070 177.423 176.300 0.088 0.000 1.142 235 R CA 2.033 58.165 56.100 0.054 0.000 0.953 235 R CB -0.286 30.016 30.300 0.002 0.000 0.860 235 R HN 0.209 nan 8.270 nan 0.000 0.438 236 D N -0.237 120.192 120.400 0.049 0.000 2.182 236 D HA -0.110 4.530 4.640 -0.000 0.000 0.201 236 D C 0.918 177.244 176.300 0.042 0.000 0.986 236 D CA 1.640 55.678 54.000 0.064 0.000 0.847 236 D CB -0.121 40.712 40.800 0.054 0.000 0.942 236 D HN 0.464 nan 8.370 nan 0.000 0.467 237 A N -0.814 122.009 122.820 0.004 0.000 2.532 237 A HA 0.121 4.441 4.320 -0.000 0.000 0.273 237 A C 1.421 178.951 177.584 -0.091 0.000 1.342 237 A CA -0.476 51.509 52.037 -0.086 0.000 0.929 237 A CB -0.975 17.950 19.000 -0.126 0.000 1.051 237 A HN 0.288 nan 8.150 nan 0.000 0.521 238 W N 0.546 121.754 121.300 -0.154 0.000 2.354 238 W HA -0.201 4.459 4.660 -0.000 0.000 0.315 238 W C 2.165 178.573 176.519 -0.184 0.000 1.206 238 W CA 2.551 59.814 57.345 -0.136 0.000 1.290 238 W CB -0.102 29.304 29.460 -0.090 0.000 1.152 238 W HN 0.386 nan 8.180 nan 0.000 0.489 239 A N 0.136 122.841 122.820 -0.190 0.000 1.902 239 A HA -0.190 4.129 4.320 -0.000 0.000 0.217 239 A C 1.948 179.125 177.584 -0.677 0.000 1.181 239 A CA 1.767 53.427 52.037 -0.629 0.000 0.623 239 A CB -1.261 16.826 19.000 -1.522 0.000 0.818 239 A HN 0.496 nan 8.150 nan 0.000 0.443 240 L N -0.040 120.700 121.223 -0.806 0.000 2.046 240 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 240 L C 2.377 178.874 176.870 -0.621 0.000 1.077 240 L CA 2.140 56.309 54.840 -1.118 0.000 0.747 240 L CB -0.459 41.003 42.059 -0.995 0.000 0.896 240 L HN 0.353 nan 8.230 nan 0.000 0.432 241 R N -1.470 118.738 120.500 -0.486 0.000 2.092 241 R HA -0.154 4.186 4.340 -0.000 0.000 0.231 241 R C 2.387 178.478 176.300 -0.348 0.000 1.119 241 R CA 1.213 57.087 56.100 -0.376 0.000 0.970 241 R CB -0.882 29.217 30.300 -0.335 0.000 0.864 241 R HN 0.617 nan 8.270 nan 0.000 0.440 242 H N 0.490 119.197 119.070 -0.605 0.000 2.290 242 H HA -0.159 4.397 4.556 -0.000 0.000 0.298 242 H C 1.672 176.881 175.328 -0.197 0.000 1.087 242 H CA 1.837 57.561 56.048 -0.541 0.000 1.291 242 H CB -0.050 29.114 29.762 -0.996 0.000 1.369 242 H HN 0.072 nan 8.280 nan 0.000 0.492 243 F N 1.260 120.956 119.950 -0.424 0.000 2.087 243 F HA -0.257 4.270 4.527 -0.000 0.000 0.299 243 F C 2.908 178.559 175.800 -0.249 0.000 1.100 243 F CA 1.391 59.238 58.000 -0.254 0.000 1.226 243 F CB -0.670 38.333 39.000 0.006 0.000 0.983 243 F HN 0.189 nan 8.300 nan 0.000 0.479 244 I N 0.067 120.596 120.570 -0.069 0.000 2.142 244 I HA -0.290 3.880 4.170 -0.000 0.000 0.240 244 I C 2.484 178.522 176.117 -0.131 0.000 1.078 244 I CA 1.980 63.226 61.300 -0.090 0.000 1.343 244 I CB -0.986 36.945 38.000 -0.116 0.000 1.046 244 I HN 0.257 nan 8.210 nan 0.000 0.405 245 E N 0.985 121.072 120.200 -0.188 0.000 2.209 245 E HA -0.265 4.085 4.350 -0.000 0.000 0.196 245 E C 1.854 178.330 176.600 -0.207 0.000 0.993 245 E CA 1.026 57.321 56.400 -0.175 0.000 0.819 245 E CB -0.178 29.424 29.700 -0.164 0.000 0.745 245 E HN 0.453 nan 8.360 nan 0.000 0.477 246 Q N -0.108 119.498 119.800 -0.324 0.000 2.488 246 Q HA 0.040 4.380 4.340 -0.000 0.000 0.211 246 Q C 1.295 177.192 176.000 -0.170 0.000 0.967 246 Q CA 1.118 56.742 55.803 -0.298 0.000 0.926 246 Q CB 0.842 29.299 28.738 -0.469 0.000 0.992 246 Q HN 0.620 nan 8.270 nan 0.000 0.506 247 G N 0.610 109.334 108.800 -0.127 0.000 2.184 247 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.206 247 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.206 247 G C 0.051 174.929 174.900 -0.037 0.000 0.995 247 G CA -0.205 44.854 45.100 -0.069 0.000 0.651 247 G HN 0.294 nan 8.290 nan 0.000 0.511 248 I N 2.312 122.863 120.570 -0.031 0.000 2.322 248 I HA 0.280 4.450 4.170 -0.000 0.000 0.292 248 I C -0.438 175.727 176.117 0.080 0.000 1.060 248 I CA -0.694 60.631 61.300 0.042 0.000 1.309 248 I CB 0.883 38.937 38.000 0.090 0.000 1.415 248 I HN -0.110 nan 8.210 nan 0.000 0.492 249 D N 7.075 127.517 120.400 0.070 0.000 2.348 249 D HA 0.171 4.811 4.640 -0.000 0.000 0.259 249 D C 0.093 176.452 176.300 0.099 0.000 1.296 249 D CA 0.183 54.224 54.000 0.069 0.000 0.931 249 D CB 0.711 41.550 40.800 0.066 0.000 1.067 249 D HN 0.284 nan 8.370 nan 0.000 0.503 250 V N 0.367 120.338 119.914 0.096 0.000 3.096 250 V HA 0.733 4.853 4.120 -0.000 0.000 0.319 250 V C 0.397 176.502 176.094 0.019 0.000 1.082 250 V CA -0.960 61.418 62.300 0.130 0.000 1.022 250 V CB 1.666 33.619 31.823 0.216 0.000 1.103 250 V HN 0.219 nan 8.190 nan 0.000 0.455 251 V N 1.021 120.935 119.914 -0.001 0.000 2.815 251 V HA 0.954 5.074 4.120 -0.000 0.000 0.314 251 V C -0.626 175.391 176.094 -0.128 0.000 1.064 251 V CA -0.553 61.613 62.300 -0.224 0.000 0.952 251 V CB 1.274 32.901 31.823 -0.326 0.000 1.020 251 V HN 1.737 nan 8.190 nan 0.000 0.439 252 L N 1.677 122.742 121.223 -0.262 0.000 2.582 252 L HA 0.926 5.266 4.340 -0.000 0.000 0.257 252 L C -0.715 176.245 176.870 0.150 0.000 0.974 252 L CA -0.214 54.671 54.840 0.074 0.000 0.851 252 L CB 1.921 44.002 42.059 0.037 0.000 1.424 252 L HN 1.077 nan 8.230 nan 0.000 0.412 253 S N 1.495 117.419 115.700 0.374 0.000 2.482 253 S HA 0.779 5.249 4.470 -0.000 0.000 0.303 253 S C -1.168 173.519 174.600 0.144 0.000 1.091 253 S CA -0.450 57.957 58.200 0.345 0.000 1.057 253 S CB 1.472 64.943 63.200 0.451 0.000 1.031 253 S HN 0.805 nan 8.310 nan 0.000 0.485 254 Q N 2.079 121.915 119.800 0.059 0.000 2.337 254 Q HA 0.569 4.908 4.340 -0.000 0.000 0.270 254 Q C -1.219 174.676 176.000 -0.174 0.000 1.043 254 Q CA -0.782 54.953 55.803 -0.113 0.000 0.794 254 Q CB 2.139 30.767 28.738 -0.183 0.000 1.281 254 Q HN 0.643 nan 8.270 nan 0.000 0.446 255 S N 1.564 117.072 115.700 -0.320 0.000 2.502 255 S HA 0.461 4.931 4.470 -0.000 0.000 0.304 255 S C -0.982 173.365 174.600 -0.422 0.000 1.097 255 S CA -0.367 57.669 58.200 -0.275 0.000 1.045 255 S CB 0.585 63.619 63.200 -0.277 0.000 1.019 255 S HN 0.653 nan 8.310 nan 0.000 0.481 256 Y N 2.994 123.259 120.300 -0.058 0.000 2.607 256 Y HA 0.386 4.936 4.550 -0.000 0.000 0.266 256 Y C 1.960 177.762 175.900 -0.164 0.000 1.178 256 Y CA 0.136 58.197 58.100 -0.064 0.000 1.226 256 Y CB -0.096 38.346 38.460 -0.031 0.000 1.144 256 Y HN 0.854 nan 8.280 nan 0.000 0.528 257 A N 0.194 122.924 122.820 -0.150 0.000 1.972 257 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 257 A C 1.846 178.985 177.584 -0.742 0.000 1.169 257 A CA 1.753 53.571 52.037 -0.365 0.000 0.635 257 A CB -0.084 18.759 19.000 -0.261 0.000 0.810 257 A HN 0.323 nan 8.150 nan 0.000 0.446 258 K N 0.087 120.211 120.400 -0.460 0.000 2.240 258 K HA 0.016 4.335 4.320 -0.000 0.000 0.202 258 K C 1.515 178.179 176.600 0.105 0.000 1.053 258 K CA 0.898 56.968 56.287 -0.362 0.000 0.973 258 K CB -0.387 31.914 32.500 -0.332 0.000 0.924 258 K HN 0.532 nan 8.250 nan 0.000 0.477 259 N N 0.788 119.648 118.700 0.267 0.000 2.364 259 N HA -0.125 4.615 4.740 -0.000 0.000 0.183 259 N C 1.255 177.083 175.510 0.530 0.000 1.022 259 N CA 1.311 54.681 53.050 0.533 0.000 0.883 259 N CB -0.094 38.690 38.487 0.494 0.000 0.965 259 N HN 0.178 nan 8.380 nan 0.000 0.438 260 M N -1.258 118.530 119.600 0.312 0.000 2.346 260 M HA 0.297 4.777 4.480 -0.000 0.000 0.280 260 M C 0.520 176.860 176.300 0.067 0.000 1.075 260 M CA 0.174 55.586 55.300 0.187 0.000 0.989 260 M CB 0.666 33.251 32.600 -0.026 0.000 1.447 260 M HN 0.280 nan 8.290 nan 0.000 0.511 261 G N 1.479 110.281 108.800 0.004 0.000 2.258 261 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.274 261 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.274 261 G C 0.171 175.010 174.900 -0.102 0.000 1.021 261 G CA 0.141 45.207 45.100 -0.056 0.000 0.798 261 G HN 0.512 nan 8.290 nan 0.000 0.507 262 L N -0.199 120.917 121.223 -0.178 0.000 2.928 262 L HA 0.286 4.626 4.340 -0.000 0.000 0.236 262 L C 2.056 178.890 176.870 -0.061 0.000 1.290 262 L CA -0.904 53.890 54.840 -0.078 0.000 1.099 262 L CB -0.555 41.463 42.059 -0.069 0.000 1.437 262 L HN 0.244 nan 8.230 nan 0.000 0.493 263 Y N 1.403 121.725 120.300 0.036 0.000 1.967 263 Y HA -0.353 4.197 4.550 -0.000 0.000 0.255 263 Y C 2.529 178.434 175.900 0.009 0.000 1.197 263 Y CA 2.200 60.314 58.100 0.025 0.000 1.088 263 Y CB -0.971 37.511 38.460 0.038 0.000 0.917 263 Y HN 0.359 nan 8.280 nan 0.000 0.497 264 G N -0.877 108.043 108.800 0.200 0.000 2.443 264 G HA2 -0.147 3.812 3.960 -0.000 0.000 0.219 264 G HA3 -0.147 3.812 3.960 -0.000 0.000 0.219 264 G C 1.393 176.314 174.900 0.035 0.000 1.131 264 G CA 0.809 45.966 45.100 0.095 0.000 0.775 264 G HN 0.357 nan 8.290 nan 0.000 0.547 265 E N 0.526 120.737 120.200 0.018 0.000 2.358 265 E HA -0.029 4.321 4.350 -0.000 0.000 0.195 265 E C 0.354 176.922 176.600 -0.054 0.000 1.010 265 E CA 0.078 56.461 56.400 -0.028 0.000 0.856 265 E CB 0.057 29.730 29.700 -0.044 0.000 0.795 265 E HN 0.261 nan 8.360 nan 0.000 0.504 266 R N -0.618 119.860 120.500 -0.038 0.000 3.084 266 R HA -0.152 4.188 4.340 -0.000 0.000 0.258 266 R C -0.508 175.743 176.300 -0.082 0.000 0.914 266 R CA 0.800 56.868 56.100 -0.054 0.000 0.646 266 R CB -3.039 27.220 30.300 -0.068 0.000 1.330 266 R HN 0.136 nan 8.270 nan 0.000 0.465 267 A N 0.433 123.225 122.820 -0.046 0.000 2.287 267 A HA 0.851 5.171 4.320 -0.000 0.000 0.317 267 A C 0.650 178.369 177.584 0.225 0.000 1.220 267 A CA 0.323 52.321 52.037 -0.064 0.000 0.835 267 A CB 1.822 20.722 19.000 -0.168 0.000 1.180 267 A HN 0.835 nan 8.150 nan 0.000 0.500 268 G N -0.166 108.794 108.800 0.266 0.000 2.663 268 G HA2 0.894 4.854 3.960 -0.000 0.000 0.299 268 G HA3 0.894 4.854 3.960 -0.000 0.000 0.299 268 G C -0.912 174.291 174.900 0.505 0.000 1.372 268 G CA 0.141 45.487 45.100 0.409 0.000 0.781 268 G HN 1.919 nan 8.290 nan 0.000 0.491 269 A N -1.311 121.730 122.820 0.368 0.000 2.599 269 A HA 0.802 5.122 4.320 -0.000 0.000 0.290 269 A C -2.278 175.495 177.584 0.315 0.000 1.101 269 A CA -0.565 51.683 52.037 0.351 0.000 0.674 269 A CB 1.669 20.848 19.000 0.298 0.000 1.277 269 A HN 1.841 nan 8.150 nan 0.000 0.419 270 F N 0.779 120.800 119.950 0.117 0.000 2.539 270 F HA 0.734 5.261 4.527 -0.000 0.000 0.318 270 F C -0.399 175.420 175.800 0.032 0.000 1.135 270 F CA -0.095 57.948 58.000 0.071 0.000 0.915 270 F CB 2.266 41.297 39.000 0.053 0.000 1.176 270 F HN 0.546 nan 8.300 nan 0.000 0.440 271 T N 5.231 119.404 114.554 -0.635 0.000 2.887 271 T HA 0.718 5.068 4.350 -0.000 0.000 0.288 271 T C -1.276 172.919 174.700 -0.843 0.000 1.021 271 T CA -0.670 61.109 62.100 -0.535 0.000 1.000 271 T CB 1.936 70.689 68.868 -0.192 0.000 1.034 271 T HN 0.371 nan 8.240 nan 0.000 0.467 272 V N 3.581 123.195 119.914 -0.500 0.000 2.531 272 V HA 0.461 4.581 4.120 -0.000 0.000 0.301 272 V C -0.644 175.381 176.094 -0.115 0.000 1.034 272 V CA -0.942 61.150 62.300 -0.348 0.000 0.865 272 V CB 1.764 33.374 31.823 -0.355 0.000 0.995 272 V HN 0.751 nan 8.190 nan 0.000 0.424 273 I N 3.902 124.437 120.570 -0.058 0.000 2.315 273 I HA 0.448 4.618 4.170 -0.000 0.000 0.291 273 I C 0.065 176.196 176.117 0.023 0.000 1.006 273 I CA 0.166 61.472 61.300 0.011 0.000 1.265 273 I CB 1.158 39.161 38.000 0.006 0.000 1.387 273 I HN 0.645 nan 8.210 nan 0.000 0.475 274 C N 5.554 124.870 119.300 0.027 0.000 2.595 274 C HA 0.466 4.926 4.460 -0.000 0.000 0.338 274 C C 2.043 177.047 174.990 0.024 0.000 1.219 274 C CA -0.834 58.200 59.018 0.026 0.000 1.811 274 C CB 2.346 30.088 27.740 0.003 0.000 2.313 274 C HN 0.816 nan 8.230 nan 0.000 0.499 275 R N 0.313 120.827 120.500 0.024 0.000 2.070 275 R HA -0.061 4.279 4.340 -0.000 0.000 0.233 275 R C -0.300 176.004 176.300 0.006 0.000 1.137 275 R CA 1.768 57.878 56.100 0.017 0.000 0.945 275 R CB -0.101 30.210 30.300 0.019 0.000 0.845 275 R HN 0.773 nan 8.270 nan 0.000 0.430 276 D N -2.823 117.575 120.400 -0.002 0.000 2.423 276 D HA 0.327 4.966 4.640 -0.000 0.000 0.235 276 D C -0.009 176.271 176.300 -0.033 0.000 1.011 276 D CA 0.022 54.013 54.000 -0.014 0.000 0.963 276 D CB 1.928 42.720 40.800 -0.014 0.000 1.349 276 D HN 0.108 nan 8.370 nan 0.000 0.508 277 A N 0.813 123.604 122.820 -0.047 0.000 2.067 277 A HA -0.122 4.197 4.320 -0.000 0.000 0.219 277 A C 1.731 179.271 177.584 -0.074 0.000 1.158 277 A CA 1.774 53.764 52.037 -0.080 0.000 0.661 277 A CB -0.409 18.541 19.000 -0.082 0.000 0.801 277 A HN 0.620 nan 8.150 nan 0.000 0.452 278 E N 0.538 120.708 120.200 -0.050 0.000 2.028 278 E HA -0.214 4.136 4.350 -0.000 0.000 0.191 278 E C 1.837 178.410 176.600 -0.044 0.000 0.988 278 E CA 1.609 57.983 56.400 -0.044 0.000 0.799 278 E CB -0.465 29.216 29.700 -0.030 0.000 0.755 278 E HN 0.617 nan 8.360 nan 0.000 0.447 279 E N -0.039 120.141 120.200 -0.033 0.000 2.086 279 E HA -0.327 4.022 4.350 -0.000 0.000 0.200 279 E C 1.967 178.543 176.600 -0.040 0.000 1.012 279 E CA 1.550 57.936 56.400 -0.024 0.000 0.812 279 E CB -0.374 29.323 29.700 -0.006 0.000 0.743 279 E HN 0.430 nan 8.360 nan 0.000 0.453 280 A N 1.181 123.963 122.820 -0.063 0.000 1.865 280 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 280 A C 2.042 179.565 177.584 -0.102 0.000 1.191 280 A CA 1.922 53.899 52.037 -0.100 0.000 0.623 280 A CB -0.506 18.398 19.000 -0.160 0.000 0.826 280 A HN 0.160 nan 8.150 nan 0.000 0.444 281 K N -0.903 119.440 120.400 -0.094 0.000 2.113 281 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 281 K C 2.372 178.937 176.600 -0.058 0.000 1.047 281 K CA 1.635 57.874 56.287 -0.079 0.000 0.928 281 K CB -0.203 32.256 32.500 -0.067 0.000 0.716 281 K HN 0.409 nan 8.250 nan 0.000 0.446 282 R N 0.225 120.695 120.500 -0.051 0.000 2.066 282 R HA -0.070 4.269 4.340 -0.000 0.000 0.232 282 R C 2.315 178.587 176.300 -0.047 0.000 1.131 282 R CA 0.969 57.042 56.100 -0.045 0.000 0.955 282 R CB -0.280 29.993 30.300 -0.044 0.000 0.851 282 R HN -0.001 nan 8.270 nan 0.000 0.432 283 V N 1.781 121.668 119.914 -0.045 0.000 2.515 283 V HA -0.248 3.872 4.120 -0.000 0.000 0.250 283 V C 2.380 178.451 176.094 -0.037 0.000 1.058 283 V CA 2.080 64.365 62.300 -0.025 0.000 1.064 283 V CB -0.428 31.379 31.823 -0.027 0.000 0.675 283 V HN 0.476 nan 8.190 nan 0.000 0.461 284 E N 0.945 121.112 120.200 -0.056 0.000 2.051 284 E HA -0.260 4.090 4.350 -0.000 0.000 0.192 284 E C 2.295 178.893 176.600 -0.005 0.000 0.991 284 E CA 1.940 58.313 56.400 -0.044 0.000 0.799 284 E CB -0.543 29.118 29.700 -0.065 0.000 0.748 284 E HN 0.617 nan 8.360 nan 0.000 0.449 285 S N 0.293 115.991 115.700 -0.003 0.000 2.402 285 S HA -0.238 4.231 4.470 -0.000 0.000 0.233 285 S C 2.073 176.708 174.600 0.060 0.000 1.030 285 S CA 1.343 59.553 58.200 0.016 0.000 1.003 285 S CB -0.321 62.883 63.200 0.006 0.000 0.813 285 S HN 0.315 nan 8.310 nan 0.000 0.477 286 Q N 0.934 120.789 119.800 0.091 0.000 2.123 286 Q HA 0.171 4.511 4.340 -0.000 0.000 0.199 286 Q C 2.358 178.522 176.000 0.273 0.000 0.966 286 Q CA 1.051 56.984 55.803 0.216 0.000 0.845 286 Q CB -0.529 28.341 28.738 0.220 0.000 0.907 286 Q HN 0.602 nan 8.270 nan 0.000 0.439 287 L N 0.314 121.656 121.223 0.199 0.000 2.291 287 L HA -0.123 4.217 4.340 -0.000 0.000 0.214 287 L C 2.251 179.169 176.870 0.081 0.000 1.120 287 L CA 0.842 55.777 54.840 0.158 0.000 0.799 287 L CB -0.115 41.973 42.059 0.048 0.000 0.925 287 L HN 0.123 nan 8.230 nan 0.000 0.446 288 K N 0.238 120.670 120.400 0.054 0.000 2.076 288 K HA -0.018 4.302 4.320 -0.000 0.000 0.204 288 K C 2.038 178.637 176.600 -0.002 0.000 1.051 288 K CA 0.936 57.227 56.287 0.006 0.000 0.949 288 K CB -0.020 32.478 32.500 -0.002 0.000 0.726 288 K HN 0.148 nan 8.250 nan 0.000 0.443 289 I N 1.503 122.097 120.570 0.041 0.000 2.399 289 I HA -0.282 3.888 4.170 -0.000 0.000 0.254 289 I C 2.160 178.291 176.117 0.023 0.000 1.146 289 I CA 0.851 62.173 61.300 0.037 0.000 1.412 289 I CB -0.052 37.995 38.000 0.078 0.000 1.076 289 I HN 0.222 nan 8.210 nan 0.000 0.432 290 L N 0.122 121.377 121.223 0.052 0.000 2.162 290 L HA -0.056 4.284 4.340 -0.000 0.000 0.205 290 L C 2.326 179.164 176.870 -0.052 0.000 1.086 290 L CA 1.634 56.496 54.840 0.037 0.000 0.778 290 L CB -0.085 42.059 42.059 0.143 0.000 0.928 290 L HN 0.206 nan 8.230 nan 0.000 0.446 291 I N -0.422 120.076 120.570 -0.119 0.000 2.333 291 I HA -0.250 3.920 4.170 -0.000 0.000 0.246 291 I C 2.605 178.448 176.117 -0.458 0.000 1.106 291 I CA 0.488 61.585 61.300 -0.338 0.000 1.411 291 I CB -0.195 37.600 38.000 -0.342 0.000 1.082 291 I HN 0.201 nan 8.210 nan 0.000 0.420 292 R N 2.089 122.423 120.500 -0.277 0.000 2.112 292 R HA -0.175 4.164 4.340 -0.000 0.000 0.242 292 R C -1.041 175.147 176.300 -0.187 0.000 1.137 292 R CA 2.032 57.996 56.100 -0.227 0.000 0.944 292 R CB -1.800 28.420 30.300 -0.134 0.000 0.857 292 R HN 0.189 nan 8.270 nan 0.000 0.435 293 P HA 0.062 nan 4.420 nan 0.000 0.255 293 P C 0.573 177.822 177.300 -0.085 0.000 1.301 293 P CA 0.893 63.938 63.100 -0.090 0.000 0.817 293 P CB 0.152 31.817 31.700 -0.057 0.000 1.259 294 M N -1.605 117.902 119.600 -0.154 0.000 2.740 294 M HA 0.107 4.587 4.480 -0.000 0.000 0.253 294 M C 0.194 176.533 176.300 0.065 0.000 1.341 294 M CA 0.966 56.233 55.300 -0.055 0.000 1.176 294 M CB 0.789 33.348 32.600 -0.069 0.000 1.310 294 M HN -0.006 nan 8.290 nan 0.000 0.531 295 Y N -4.445 115.837 120.300 -0.030 0.000 3.159 295 Y HA 0.444 4.994 4.550 -0.000 0.000 0.294 295 Y C 0.696 176.564 175.900 -0.053 0.000 1.027 295 Y CA 0.228 58.308 58.100 -0.034 0.000 1.298 295 Y CB -0.646 37.798 38.460 -0.026 0.000 1.336 295 Y HN 0.105 nan 8.280 nan 0.000 0.597 296 S N 1.188 116.752 115.700 -0.226 0.000 2.557 296 S HA -0.350 4.120 4.470 -0.000 0.000 0.240 296 S C 0.112 174.581 174.600 -0.219 0.000 1.210 296 S CA 2.417 60.490 58.200 -0.212 0.000 2.526 296 S CB -1.578 61.519 63.200 -0.171 0.000 1.373 296 S HN 1.127 nan 8.310 nan 0.000 0.497 297 N N 1.077 119.753 118.700 -0.040 0.000 2.927 297 N HA 0.721 5.461 4.740 -0.000 0.000 0.248 297 N C -3.372 172.306 175.510 0.280 0.000 1.443 297 N CA -1.185 51.892 53.050 0.045 0.000 0.870 297 N CB 1.588 40.034 38.487 -0.069 0.000 1.444 297 N HN 0.355 nan 8.380 nan 0.000 0.519 298 P HA 0.479 nan 4.420 nan 0.000 0.285 298 P C -2.777 174.541 177.300 0.030 0.000 1.280 298 P CA -1.581 61.603 63.100 0.139 0.000 0.862 298 P CB 0.280 32.037 31.700 0.095 0.000 1.153 299 P HA 0.019 nan 4.420 nan 0.000 0.262 299 P C 1.004 178.253 177.300 -0.085 0.000 1.182 299 P CA 0.332 63.398 63.100 -0.056 0.000 0.761 299 P CB 0.174 31.819 31.700 -0.092 0.000 0.795 300 M N 2.826 122.391 119.600 -0.059 0.000 2.486 300 M HA -0.057 4.423 4.480 -0.000 0.000 0.264 300 M C 1.407 177.644 176.300 -0.104 0.000 1.125 300 M CA 1.169 56.423 55.300 -0.078 0.000 1.144 300 M CB -0.439 32.143 32.600 -0.031 0.000 1.353 300 M HN 0.191 nan 8.290 nan 0.000 0.466 301 N N 1.039 119.684 118.700 -0.091 0.000 2.166 301 N HA -0.116 4.624 4.740 -0.000 0.000 0.186 301 N C 1.742 177.175 175.510 -0.127 0.000 1.019 301 N CA 1.815 54.809 53.050 -0.093 0.000 0.856 301 N CB -0.065 38.383 38.487 -0.066 0.000 0.993 301 N HN 0.566 nan 8.380 nan 0.000 0.426 302 G N 0.024 108.725 108.800 -0.165 0.000 2.453 302 G HA2 0.028 3.987 3.960 -0.000 0.000 0.215 302 G HA3 0.028 3.987 3.960 -0.000 0.000 0.215 302 G C 1.613 176.330 174.900 -0.304 0.000 1.147 302 G CA 0.688 45.668 45.100 -0.201 0.000 0.802 302 G HN 0.430 nan 8.290 nan 0.000 0.535 303 A N 1.584 124.152 122.820 -0.419 0.000 1.877 303 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 303 A C 2.481 179.911 177.584 -0.256 0.000 1.186 303 A CA 1.597 53.260 52.037 -0.623 0.000 0.620 303 A CB -0.368 18.253 19.000 -0.632 0.000 0.822 303 A HN 0.295 nan 8.150 nan 0.000 0.443 304 R N -0.378 120.019 120.500 -0.171 0.000 2.094 304 R HA -0.157 4.183 4.340 -0.000 0.000 0.239 304 R C 2.074 178.313 176.300 -0.102 0.000 1.137 304 R CA 1.745 57.786 56.100 -0.097 0.000 0.943 304 R CB -0.984 29.271 30.300 -0.075 0.000 0.850 304 R HN 0.582 nan 8.270 nan 0.000 0.433 305 I N 1.330 121.823 120.570 -0.128 0.000 2.127 305 I HA -0.311 3.859 4.170 -0.000 0.000 0.241 305 I C 2.824 178.835 176.117 -0.176 0.000 1.075 305 I CA 1.693 62.912 61.300 -0.136 0.000 1.334 305 I CB -0.553 37.365 38.000 -0.138 0.000 1.040 305 I HN 0.190 nan 8.210 nan 0.000 0.405 306 A N -0.100 122.588 122.820 -0.221 0.000 1.883 306 A HA -0.296 4.024 4.320 -0.000 0.000 0.217 306 A C 2.493 179.956 177.584 -0.202 0.000 1.186 306 A CA 2.445 54.298 52.037 -0.306 0.000 0.624 306 A CB -1.109 17.693 19.000 -0.330 0.000 0.822 306 A HN 0.480 nan 8.150 nan 0.000 0.444 307 S N -0.768 114.902 115.700 -0.050 0.000 2.365 307 S HA -0.201 4.269 4.470 -0.000 0.000 0.225 307 S C 1.933 176.497 174.600 -0.060 0.000 1.039 307 S CA 1.817 60.013 58.200 -0.007 0.000 1.033 307 S CB -0.505 62.736 63.200 0.069 0.000 0.887 307 S HN 0.357 nan 8.310 nan 0.000 0.447 308 L N 1.566 122.745 121.223 -0.073 0.000 1.976 308 L HA 0.071 4.411 4.340 -0.000 0.000 0.209 308 L C 2.404 179.222 176.870 -0.086 0.000 1.071 308 L CA 1.849 56.648 54.840 -0.067 0.000 0.746 308 L CB -0.880 41.140 42.059 -0.064 0.000 0.890 308 L HN 0.451 nan 8.230 nan 0.000 0.432 309 I N -1.113 119.374 120.570 -0.139 0.000 2.163 309 I HA -0.360 3.810 4.170 -0.000 0.000 0.243 309 I C 2.355 178.394 176.117 -0.130 0.000 1.085 309 I CA 1.395 62.604 61.300 -0.153 0.000 1.347 309 I CB -0.361 37.462 38.000 -0.295 0.000 1.044 309 I HN 0.263 nan 8.210 nan 0.000 0.408 310 L N 0.408 121.517 121.223 -0.191 0.000 2.083 310 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 310 L C 1.578 178.426 176.870 -0.036 0.000 1.083 310 L CA 1.122 55.894 54.840 -0.112 0.000 0.752 310 L CB -0.626 41.343 42.059 -0.150 0.000 0.899 310 L HN 0.340 nan 8.230 nan 0.000 0.433 311 N N -0.886 117.788 118.700 -0.043 0.000 2.322 311 N HA 0.026 4.766 4.740 -0.000 0.000 0.194 311 N C -0.173 175.334 175.510 -0.005 0.000 1.126 311 N CA 0.353 53.394 53.050 -0.015 0.000 0.845 311 N CB 0.488 38.967 38.487 -0.013 0.000 0.976 311 N HN 0.170 nan 8.380 nan 0.000 0.475 312 T N 1.233 115.785 114.554 -0.003 0.000 2.934 312 T HA 0.228 4.577 4.350 -0.000 0.000 0.328 312 T C -1.872 172.841 174.700 0.021 0.000 1.068 312 T CA -1.326 60.777 62.100 0.005 0.000 1.018 312 T CB 2.668 71.534 68.868 -0.003 0.000 1.009 312 T HN -0.210 nan 8.240 nan 0.000 0.471 313 P HA -0.230 nan 4.420 nan 0.000 0.226 313 P C 1.217 178.537 177.300 0.034 0.000 1.154 313 P CA 1.496 64.612 63.100 0.027 0.000 0.901 313 P CB 0.356 32.067 31.700 0.018 0.000 0.788 314 E N -1.914 118.304 120.200 0.030 0.000 2.230 314 E HA 0.020 4.370 4.350 -0.000 0.000 0.192 314 E C 1.965 178.594 176.600 0.048 0.000 0.987 314 E CA 0.557 56.977 56.400 0.033 0.000 0.841 314 E CB -0.586 29.128 29.700 0.023 0.000 0.783 314 E HN 0.244 nan 8.360 nan 0.000 0.481 315 L N -0.346 120.907 121.223 0.050 0.000 2.168 315 L HA 0.119 4.459 4.340 -0.000 0.000 0.203 315 L C 2.491 179.447 176.870 0.142 0.000 1.078 315 L CA 0.510 55.391 54.840 0.068 0.000 0.780 315 L CB -0.233 41.841 42.059 0.025 0.000 0.939 315 L HN -0.000 nan 8.230 nan 0.000 0.451 316 R N 0.904 121.488 120.500 0.140 0.000 2.105 316 R HA -0.194 4.145 4.340 -0.000 0.000 0.239 316 R C 2.224 178.647 176.300 0.207 0.000 1.135 316 R CA 1.534 57.782 56.100 0.248 0.000 0.967 316 R CB 0.019 30.430 30.300 0.186 0.000 0.861 316 R HN 0.291 nan 8.270 nan 0.000 0.442 317 K N 0.194 120.660 120.400 0.110 0.000 1.985 317 K HA -0.222 4.098 4.320 -0.000 0.000 0.210 317 K C 2.074 178.711 176.600 0.062 0.000 1.047 317 K CA 1.878 58.200 56.287 0.059 0.000 0.932 317 K CB -0.220 32.302 32.500 0.035 0.000 0.716 317 K HN 0.279 nan 8.250 nan 0.000 0.439 318 E N 0.155 120.408 120.200 0.089 0.000 2.160 318 E HA -0.241 4.109 4.350 -0.000 0.000 0.195 318 E C 1.810 178.494 176.600 0.141 0.000 0.991 318 E CA 1.235 57.690 56.400 0.092 0.000 0.810 318 E CB -0.142 29.611 29.700 0.089 0.000 0.742 318 E HN 0.386 nan 8.360 nan 0.000 0.466 319 W N 1.431 122.725 121.300 -0.009 0.000 2.332 319 W HA -0.219 4.441 4.660 -0.000 0.000 0.321 319 W C 1.774 178.278 176.519 -0.024 0.000 1.219 319 W CA 2.097 59.436 57.345 -0.010 0.000 1.277 319 W CB -0.758 28.697 29.460 -0.008 0.000 1.161 319 W HN 0.081 nan 8.180 nan 0.000 0.476 320 L N 0.263 121.263 121.223 -0.371 0.000 2.043 320 L HA -0.293 4.047 4.340 -0.000 0.000 0.212 320 L C 2.253 178.927 176.870 -0.326 0.000 1.075 320 L CA 1.659 56.187 54.840 -0.521 0.000 0.752 320 L CB -1.767 40.082 42.059 -0.351 0.000 0.891 320 L HN -0.094 nan 8.230 nan 0.000 0.432 321 V N -0.106 119.706 119.914 -0.171 0.000 2.490 321 V HA -0.214 3.906 4.120 -0.000 0.000 0.250 321 V C 2.453 178.476 176.094 -0.117 0.000 1.061 321 V CA 1.705 63.934 62.300 -0.119 0.000 1.064 321 V CB -0.570 31.221 31.823 -0.054 0.000 0.670 321 V HN 0.491 nan 8.190 nan 0.000 0.461 322 E N -0.014 120.129 120.200 -0.095 0.000 2.158 322 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 322 E C 2.281 178.781 176.600 -0.167 0.000 0.982 322 E CA 1.107 57.484 56.400 -0.039 0.000 0.823 322 E CB -0.140 29.633 29.700 0.122 0.000 0.766 322 E HN 0.521 nan 8.360 nan 0.000 0.468 323 V N 2.336 122.051 119.914 -0.332 0.000 2.261 323 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 323 V C 2.177 177.992 176.094 -0.465 0.000 1.047 323 V CA 1.956 63.965 62.300 -0.485 0.000 1.015 323 V CB -0.584 30.837 31.823 -0.670 0.000 0.642 323 V HN 0.194 nan 8.190 nan 0.000 0.446 324 K N 0.805 120.992 120.400 -0.354 0.000 2.074 324 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 324 K C 2.287 178.755 176.600 -0.219 0.000 1.048 324 K CA 1.637 57.765 56.287 -0.265 0.000 0.926 324 K CB -0.817 31.569 32.500 -0.192 0.000 0.713 324 K HN 0.555 nan 8.250 nan 0.000 0.444 325 G N 1.991 110.675 108.800 -0.193 0.000 2.440 325 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 325 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 325 G C 1.555 176.357 174.900 -0.163 0.000 1.154 325 G CA 1.259 46.272 45.100 -0.145 0.000 0.767 325 G HN 0.245 nan 8.290 nan 0.000 0.552 326 M N 0.658 120.083 119.600 -0.291 0.000 2.254 326 M HA 0.243 4.723 4.480 -0.000 0.000 0.265 326 M C 2.832 179.088 176.300 -0.072 0.000 1.066 326 M CA 1.261 56.384 55.300 -0.295 0.000 1.123 326 M CB -0.255 31.837 32.600 -0.846 0.000 1.388 326 M HN 0.195 nan 8.290 nan 0.000 0.425 327 A N 0.902 123.599 122.820 -0.206 0.000 1.897 327 A HA -0.144 4.176 4.320 -0.000 0.000 0.215 327 A C 1.743 179.320 177.584 -0.012 0.000 1.181 327 A CA 1.857 53.844 52.037 -0.083 0.000 0.620 327 A CB -0.629 18.256 19.000 -0.190 0.000 0.821 327 A HN 0.353 nan 8.150 nan 0.000 0.443 328 D N -0.652 119.719 120.400 -0.049 0.000 2.123 328 D HA -0.162 4.478 4.640 -0.000 0.000 0.196 328 D C 2.099 178.406 176.300 0.011 0.000 0.992 328 D CA 1.218 55.203 54.000 -0.025 0.000 0.833 328 D CB -0.271 40.502 40.800 -0.045 0.000 0.954 328 D HN 0.445 nan 8.370 nan 0.000 0.455 329 R N 0.177 120.700 120.500 0.038 0.000 2.066 329 R HA -0.072 4.268 4.340 -0.000 0.000 0.232 329 R C 2.422 178.774 176.300 0.086 0.000 1.131 329 R CA 0.837 56.981 56.100 0.073 0.000 0.955 329 R CB -0.317 30.050 30.300 0.112 0.000 0.851 329 R HN 0.185 nan 8.270 nan 0.000 0.432 330 I N 0.570 121.222 120.570 0.137 0.000 2.208 330 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 330 I C 2.303 178.456 176.117 0.061 0.000 1.097 330 I CA 1.261 62.629 61.300 0.113 0.000 1.363 330 I CB -0.238 37.858 38.000 0.159 0.000 1.051 330 I HN 0.198 nan 8.210 nan 0.000 0.413 331 I N 0.338 120.938 120.570 0.051 0.000 2.127 331 I HA -0.357 3.813 4.170 -0.000 0.000 0.241 331 I C 2.807 178.937 176.117 0.022 0.000 1.075 331 I CA 1.954 63.274 61.300 0.032 0.000 1.334 331 I CB -0.307 37.705 38.000 0.020 0.000 1.040 331 I HN 0.313 nan 8.210 nan 0.000 0.405 332 S N 0.294 116.005 115.700 0.018 0.000 2.440 332 S HA -0.202 4.268 4.470 -0.000 0.000 0.238 332 S C 2.013 176.617 174.600 0.006 0.000 1.010 332 S CA 1.045 59.251 58.200 0.009 0.000 0.972 332 S CB -0.149 63.055 63.200 0.005 0.000 0.774 332 S HN 0.259 nan 8.310 nan 0.000 0.501 333 M N 1.299 120.905 119.600 0.010 0.000 2.236 333 M HA 0.148 4.628 4.480 -0.000 0.000 0.266 333 M C 2.282 178.578 176.300 -0.006 0.000 1.070 333 M CA 1.072 56.371 55.300 -0.001 0.000 1.137 333 M CB -1.166 31.433 32.600 -0.003 0.000 1.378 333 M HN 0.442 nan 8.290 nan 0.000 0.426 334 R N -0.876 119.627 120.500 0.005 0.000 2.075 334 R HA -0.063 4.277 4.340 -0.000 0.000 0.232 334 R C 2.226 178.525 176.300 -0.002 0.000 1.126 334 R CA 1.624 57.726 56.100 0.002 0.000 0.963 334 R CB -0.888 29.425 30.300 0.021 0.000 0.858 334 R HN 0.309 nan 8.270 nan 0.000 0.435 335 T N 1.416 115.973 114.554 0.005 0.000 2.520 335 T HA -0.218 4.132 4.350 -0.000 0.000 0.258 335 T C 1.823 176.520 174.700 -0.005 0.000 1.125 335 T CA 1.337 63.441 62.100 0.006 0.000 1.206 335 T CB -0.303 68.570 68.868 0.008 0.000 0.864 335 T HN 0.313 nan 8.240 nan 0.000 0.400 336 Q N 0.125 119.919 119.800 -0.009 0.000 2.290 336 Q HA -0.193 4.147 4.340 -0.000 0.000 0.211 336 Q C 2.212 178.191 176.000 -0.035 0.000 0.991 336 Q CA 1.242 57.034 55.803 -0.017 0.000 0.893 336 Q CB -0.330 28.399 28.738 -0.015 0.000 0.913 336 Q HN 0.327 nan 8.270 nan 0.000 0.428 337 L N -0.573 120.623 121.223 -0.045 0.000 2.023 337 L HA -0.108 4.232 4.340 -0.000 0.000 0.205 337 L C 2.089 178.894 176.870 -0.107 0.000 1.073 337 L CA 1.463 56.252 54.840 -0.086 0.000 0.745 337 L CB -0.825 41.176 42.059 -0.097 0.000 0.900 337 L HN -0.047 nan 8.230 nan 0.000 0.435 338 V N -0.218 119.658 119.914 -0.063 0.000 2.282 338 V HA -0.321 3.799 4.120 -0.000 0.000 0.249 338 V C 2.880 178.966 176.094 -0.013 0.000 1.057 338 V CA 1.998 64.285 62.300 -0.022 0.000 1.032 338 V CB -1.351 30.499 31.823 0.045 0.000 0.645 338 V HN 0.714 nan 8.190 nan 0.000 0.447 339 S N 1.079 116.771 115.700 -0.014 0.000 2.353 339 S HA -0.262 4.208 4.470 -0.000 0.000 0.222 339 S C 1.773 176.353 174.600 -0.033 0.000 1.035 339 S CA 2.266 60.459 58.200 -0.011 0.000 1.025 339 S CB -0.635 62.560 63.200 -0.010 0.000 0.902 339 S HN 0.688 nan 8.310 nan 0.000 0.440 340 N N 1.331 119.999 118.700 -0.053 0.000 2.443 340 N HA 0.068 4.808 4.740 -0.000 0.000 0.184 340 N C 1.579 177.029 175.510 -0.099 0.000 1.037 340 N CA 0.762 53.773 53.050 -0.066 0.000 0.896 340 N CB -0.367 38.083 38.487 -0.062 0.000 0.959 340 N HN 0.402 nan 8.380 nan 0.000 0.442 341 L N 0.637 121.788 121.223 -0.119 0.000 2.027 341 L HA -0.108 4.232 4.340 -0.000 0.000 0.206 341 L C 2.004 178.831 176.870 -0.070 0.000 1.074 341 L CA 1.193 55.943 54.840 -0.151 0.000 0.745 341 L CB -0.245 41.647 42.059 -0.278 0.000 0.898 341 L HN 0.220 nan 8.230 nan 0.000 0.433 342 K N 0.233 120.631 120.400 -0.004 0.000 2.026 342 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 342 K C 2.040 178.612 176.600 -0.047 0.000 1.048 342 K CA 1.137 57.431 56.287 0.013 0.000 0.929 342 K CB -0.295 32.227 32.500 0.037 0.000 0.713 342 K HN 0.192 nan 8.250 nan 0.000 0.439 343 K N 1.755 122.122 120.400 -0.055 0.000 2.280 343 K HA -0.160 4.160 4.320 -0.000 0.000 0.202 343 K C 1.178 177.718 176.600 -0.101 0.000 1.047 343 K CA 1.409 57.660 56.287 -0.060 0.000 0.942 343 K CB 0.158 32.632 32.500 -0.043 0.000 0.739 343 K HN 0.148 nan 8.250 nan 0.000 0.457 344 E N -0.377 119.715 120.200 -0.180 0.000 2.385 344 E HA 0.009 4.359 4.350 -0.000 0.000 0.194 344 E C 0.945 177.258 176.600 -0.479 0.000 1.013 344 E CA 0.833 57.057 56.400 -0.293 0.000 0.866 344 E CB 0.402 29.916 29.700 -0.309 0.000 0.832 344 E HN 0.623 nan 8.360 nan 0.000 0.500 345 G N 1.840 110.442 108.800 -0.330 0.000 2.163 345 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.213 345 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.213 345 G C 0.373 175.221 174.900 -0.088 0.000 0.991 345 G CA 0.337 45.326 45.100 -0.185 0.000 0.653 345 G HN 0.197 nan 8.290 nan 0.000 0.518 346 S N 0.594 116.227 115.700 -0.112 0.000 2.737 346 S HA 0.331 4.801 4.470 -0.000 0.000 0.315 346 S C 1.875 176.623 174.600 0.247 0.000 1.236 346 S CA 1.149 59.562 58.200 0.356 0.000 1.093 346 S CB 0.770 64.393 63.200 0.704 0.000 0.832 346 S HN 1.331 nan 8.310 nan 0.000 0.507 347 S N 4.694 120.459 115.700 0.108 0.000 2.368 347 S HA -0.102 4.368 4.470 -0.000 0.000 0.225 347 S C 0.600 175.082 174.600 -0.197 0.000 1.030 347 S CA 0.923 59.048 58.200 -0.124 0.000 0.999 347 S CB -0.584 62.441 63.200 -0.292 0.000 0.844 347 S HN 0.895 nan 8.310 nan 0.000 0.459 348 H N 1.376 120.462 119.070 0.027 0.000 2.895 348 H HA 0.266 4.822 4.556 -0.000 0.000 0.371 348 H C 0.290 175.393 175.328 -0.375 0.000 1.219 348 H CA 0.637 56.538 56.048 -0.244 0.000 1.431 348 H CB 0.097 29.560 29.762 -0.497 0.000 1.414 348 H HN 0.356 nan 8.280 nan 0.000 0.617 349 N N 1.182 119.668 118.700 -0.357 0.000 2.439 349 N HA 0.059 4.799 4.740 -0.000 0.000 0.249 349 N C -1.336 173.959 175.510 -0.359 0.000 1.003 349 N CA -0.584 52.322 53.050 -0.241 0.000 0.942 349 N CB 0.329 38.739 38.487 -0.128 0.000 1.115 349 N HN 0.554 nan 8.380 nan 0.000 0.505 350 W N 2.604 123.993 121.300 0.148 0.000 2.616 350 W HA 0.281 4.941 4.660 -0.000 0.000 0.419 350 W C 1.513 178.034 176.519 0.003 0.000 0.835 350 W CA -0.576 56.816 57.345 0.079 0.000 2.483 350 W CB 0.375 29.837 29.460 0.003 0.000 1.289 350 W HN 0.652 nan 8.180 nan 0.000 0.755 351 Q N 0.643 120.607 119.800 0.273 0.000 2.124 351 Q HA -0.267 4.073 4.340 -0.000 0.000 0.202 351 Q C 2.402 178.520 176.000 0.197 0.000 0.977 351 Q CA 2.154 58.077 55.803 0.199 0.000 0.850 351 Q CB -0.116 28.714 28.738 0.153 0.000 0.901 351 Q HN 0.477 nan 8.270 nan 0.000 0.429 352 H N -0.078 119.080 119.070 0.147 0.000 2.489 352 H HA -0.120 4.436 4.556 -0.000 0.000 0.293 352 H C 1.826 177.270 175.328 0.194 0.000 1.066 352 H CA 1.371 57.519 56.048 0.167 0.000 1.305 352 H CB -0.706 29.167 29.762 0.184 0.000 1.386 352 H HN 0.407 nan 8.280 nan 0.000 0.551 353 I N 1.840 122.313 120.570 -0.161 0.000 2.090 353 I HA -0.256 3.913 4.170 -0.000 0.000 0.236 353 I C 2.839 178.978 176.117 0.036 0.000 1.064 353 I CA 2.242 63.504 61.300 -0.064 0.000 1.324 353 I CB -0.911 37.043 38.000 -0.076 0.000 1.044 353 I HN 0.385 nan 8.210 nan 0.000 0.399 354 T N -1.789 112.794 114.554 0.050 0.000 2.915 354 T HA -0.137 4.213 4.350 -0.000 0.000 0.269 354 T C 1.361 176.106 174.700 0.075 0.000 1.071 354 T CA 1.395 63.529 62.100 0.058 0.000 1.132 354 T CB -0.433 68.468 68.868 0.054 0.000 0.878 354 T HN 0.238 nan 8.240 nan 0.000 0.479 355 D N 0.970 121.430 120.400 0.100 0.000 2.317 355 D HA 0.113 4.753 4.640 -0.000 0.000 0.211 355 D C 1.015 177.393 176.300 0.130 0.000 0.966 355 D CA 0.471 54.537 54.000 0.109 0.000 0.876 355 D CB -0.126 40.748 40.800 0.123 0.000 0.927 355 D HN 0.563 nan 8.370 nan 0.000 0.519 356 Q N -0.104 119.788 119.800 0.152 0.000 2.312 356 Q HA 0.461 4.801 4.340 -0.000 0.000 0.236 356 Q C -0.087 175.993 176.000 0.134 0.000 0.965 356 Q CA -0.509 55.399 55.803 0.174 0.000 0.894 356 Q CB 1.477 30.347 28.738 0.220 0.000 1.225 356 Q HN 0.133 nan 8.270 nan 0.000 0.478 357 I N -2.160 118.491 120.570 0.135 0.000 2.957 357 I HA 0.945 5.115 4.170 -0.000 0.000 0.310 357 I C 0.416 176.574 176.117 0.069 0.000 1.063 357 I CA -0.250 61.111 61.300 0.102 0.000 1.033 357 I CB 1.884 39.946 38.000 0.103 0.000 1.230 357 I HN 0.694 nan 8.210 nan 0.000 0.447 358 G N 2.460 111.284 108.800 0.041 0.000 2.418 358 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.206 358 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.206 358 G C 0.023 174.823 174.900 -0.166 0.000 1.202 358 G CA -0.041 45.009 45.100 -0.084 0.000 1.061 358 G HN 0.686 nan 8.290 nan 0.000 0.563 359 M N -0.116 119.163 119.600 -0.534 0.000 2.545 359 M HA 0.373 4.852 4.480 -0.000 0.000 0.264 359 M C 0.532 176.435 176.300 -0.662 0.000 1.155 359 M CA 0.711 55.579 55.300 -0.721 0.000 1.162 359 M CB 0.248 32.147 32.600 -1.169 0.000 1.330 359 M HN 0.280 nan 8.290 nan 0.000 0.479 360 F N -1.026 118.907 119.950 -0.027 0.000 2.535 360 F HA 0.491 5.018 4.527 -0.000 0.000 0.367 360 F C 0.007 175.841 175.800 0.057 0.000 1.096 360 F CA -1.728 56.283 58.000 0.018 0.000 1.088 360 F CB 0.656 39.659 39.000 0.006 0.000 1.387 360 F HN -0.159 nan 8.300 nan 0.000 0.494 361 C N 1.282 120.808 119.300 0.377 0.000 2.551 361 C HA 0.576 5.036 4.460 -0.000 0.000 0.332 361 C C -1.298 173.925 174.990 0.388 0.000 1.139 361 C CA -0.813 58.383 59.018 0.295 0.000 1.328 361 C CB -0.343 27.503 27.740 0.176 0.000 1.903 361 C HN 0.632 nan 8.230 nan 0.000 0.459 362 F N 6.119 126.167 119.950 0.163 0.000 2.359 362 F HA 0.295 4.821 4.527 -0.000 0.000 0.355 362 F C 1.823 177.776 175.800 0.256 0.000 1.132 362 F CA -0.223 57.847 58.000 0.117 0.000 1.246 362 F CB 0.798 39.791 39.000 -0.012 0.000 1.569 362 F HN 0.809 nan 8.300 nan 0.000 0.561 363 T N -0.348 114.348 114.554 0.236 0.000 3.077 363 T HA 0.058 4.407 4.350 -0.000 0.000 0.269 363 T C 1.856 176.704 174.700 0.247 0.000 1.146 363 T CA 0.997 63.303 62.100 0.343 0.000 1.091 363 T CB -0.511 68.502 68.868 0.242 0.000 0.892 363 T HN 1.005 nan 8.240 nan 0.000 0.533 364 G N 0.967 109.703 108.800 -0.107 0.000 2.205 364 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.261 364 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.261 364 G C 0.134 174.985 174.900 -0.081 0.000 0.980 364 G CA 0.199 45.211 45.100 -0.146 0.000 0.632 364 G HN 0.656 nan 8.290 nan 0.000 0.533 365 L N 0.183 121.400 121.223 -0.010 0.000 2.516 365 L HA 0.198 4.538 4.340 -0.000 0.000 0.288 365 L C 1.175 178.022 176.870 -0.038 0.000 1.246 365 L CA 0.652 55.490 54.840 -0.004 0.000 0.844 365 L CB 0.218 42.285 42.059 0.013 0.000 1.106 365 L HN 0.225 nan 8.230 nan 0.000 0.509 366 K N 2.767 123.148 120.400 -0.031 0.000 2.209 366 K HA 0.268 4.588 4.320 -0.000 0.000 0.238 366 K C -1.598 174.993 176.600 -0.015 0.000 1.028 366 K CA -1.286 54.984 56.287 -0.027 0.000 0.935 366 K CB 0.269 32.754 32.500 -0.026 0.000 1.162 366 K HN 0.249 nan 8.250 nan 0.000 0.485 367 P HA -0.165 nan 4.420 nan 0.000 0.215 367 P C 0.252 177.551 177.300 -0.002 0.000 1.157 367 P CA 1.447 64.546 63.100 -0.001 0.000 0.868 367 P CB 0.169 31.871 31.700 0.004 0.000 0.788 368 E N -0.203 119.994 120.200 -0.004 0.000 2.160 368 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 368 E C 2.167 178.763 176.600 -0.006 0.000 0.991 368 E CA 1.163 57.560 56.400 -0.004 0.000 0.810 368 E CB -0.928 28.770 29.700 -0.004 0.000 0.742 368 E HN 0.371 nan 8.360 nan 0.000 0.466 369 Q N 0.122 119.916 119.800 -0.011 0.000 2.020 369 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 369 Q C 2.271 178.263 176.000 -0.014 0.000 0.982 369 Q CA 1.739 57.533 55.803 -0.016 0.000 0.838 369 Q CB -0.122 28.603 28.738 -0.022 0.000 0.899 369 Q HN 0.205 nan 8.270 nan 0.000 0.423 370 V N 1.186 121.093 119.914 -0.011 0.000 2.332 370 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 370 V C 1.892 177.974 176.094 -0.020 0.000 1.055 370 V CA 2.142 64.436 62.300 -0.011 0.000 1.038 370 V CB -0.788 31.038 31.823 0.004 0.000 0.651 370 V HN 0.376 nan 8.190 nan 0.000 0.450 371 E N 0.242 120.435 120.200 -0.012 0.000 2.033 371 E HA -0.258 4.092 4.350 -0.000 0.000 0.199 371 E C 2.501 179.091 176.600 -0.016 0.000 1.011 371 E CA 1.584 57.975 56.400 -0.015 0.000 0.815 371 E CB -0.318 29.379 29.700 -0.005 0.000 0.755 371 E HN 0.493 nan 8.360 nan 0.000 0.451 372 R N 0.344 120.846 120.500 0.002 0.000 2.119 372 R HA -0.181 4.159 4.340 -0.000 0.000 0.246 372 R C 2.439 178.787 176.300 0.081 0.000 1.146 372 R CA 0.987 57.106 56.100 0.032 0.000 0.962 372 R CB -0.452 29.869 30.300 0.036 0.000 0.863 372 R HN 0.214 nan 8.270 nan 0.000 0.442 373 L N 0.420 121.674 121.223 0.051 0.000 1.989 373 L HA -0.184 4.156 4.340 -0.000 0.000 0.211 373 L C 2.265 179.163 176.870 0.046 0.000 1.071 373 L CA 1.986 56.873 54.840 0.079 0.000 0.749 373 L CB -1.423 40.625 42.059 -0.018 0.000 0.890 373 L HN 0.269 nan 8.230 nan 0.000 0.431 374 T N -0.348 114.140 114.554 -0.110 0.000 2.569 374 T HA -0.268 4.082 4.350 -0.000 0.000 0.263 374 T C 1.838 176.439 174.700 -0.165 0.000 1.074 374 T CA 1.856 63.767 62.100 -0.315 0.000 1.176 374 T CB -0.205 68.469 68.868 -0.324 0.000 0.863 374 T HN 0.235 nan 8.240 nan 0.000 0.410 375 K N 1.189 121.535 120.400 -0.090 0.000 2.015 375 K HA -0.226 4.094 4.320 -0.000 0.000 0.216 375 K C 2.213 178.762 176.600 -0.086 0.000 1.052 375 K CA 2.031 58.283 56.287 -0.058 0.000 0.937 375 K CB -0.110 32.368 32.500 -0.038 0.000 0.719 375 K HN 0.470 nan 8.250 nan 0.000 0.446 376 E N -1.170 118.956 120.200 -0.125 0.000 2.140 376 E HA -0.065 4.284 4.350 -0.000 0.000 0.191 376 E C 1.585 177.780 176.600 -0.676 0.000 0.973 376 E CA 0.794 56.958 56.400 -0.395 0.000 0.829 376 E CB 0.115 29.505 29.700 -0.517 0.000 0.781 376 E HN 0.368 nan 8.360 nan 0.000 0.466 377 F N 0.617 120.581 119.950 0.024 0.000 2.682 377 F HA 0.196 4.723 4.527 -0.000 0.000 0.308 377 F C 0.377 176.281 175.800 0.173 0.000 1.093 377 F CA -0.203 57.870 58.000 0.121 0.000 1.244 377 F CB 0.491 39.488 39.000 -0.004 0.000 1.052 377 F HN -0.281 nan 8.300 nan 0.000 0.573 378 S N 1.349 117.140 115.700 0.152 0.000 3.550 378 S HA -0.243 4.227 4.470 -0.000 0.000 0.372 378 S C -0.136 174.589 174.600 0.209 0.000 0.966 378 S CA 0.192 58.467 58.200 0.126 0.000 1.229 378 S CB -2.146 61.187 63.200 0.222 0.000 0.917 378 S HN 0.343 nan 8.310 nan 0.000 0.496 379 I N 1.686 122.275 120.570 0.031 0.000 2.354 379 I HA 0.400 4.570 4.170 -0.000 0.000 0.286 379 I C -0.293 175.756 176.117 -0.113 0.000 1.007 379 I CA -0.526 60.826 61.300 0.086 0.000 1.167 379 I CB 0.911 38.968 38.000 0.096 0.000 1.320 379 I HN 0.234 nan 8.210 nan 0.000 0.458 380 Y N 7.745 128.111 120.300 0.110 0.000 2.326 380 Y HA 0.605 5.155 4.550 -0.000 0.000 0.337 380 Y C 0.405 176.325 175.900 0.033 0.000 1.023 380 Y CA -0.449 57.694 58.100 0.072 0.000 1.143 380 Y CB 1.217 39.722 38.460 0.076 0.000 1.183 380 Y HN 0.449 nan 8.280 nan 0.000 0.485 381 M N 0.903 120.593 119.600 0.151 0.000 2.813 381 M HA 0.613 5.093 4.480 -0.000 0.000 0.270 381 M C -1.246 175.116 176.300 0.103 0.000 1.267 381 M CA -0.851 54.515 55.300 0.110 0.000 0.822 381 M CB 2.108 34.756 32.600 0.080 0.000 1.671 381 M HN 0.510 nan 8.290 nan 0.000 0.468 382 T N -0.555 114.051 114.554 0.087 0.000 2.899 382 T HA 0.400 4.749 4.350 -0.000 0.000 0.284 382 T C 0.677 175.419 174.700 0.070 0.000 1.004 382 T CA -0.832 61.312 62.100 0.074 0.000 1.043 382 T CB 0.931 69.831 68.868 0.053 0.000 1.013 382 T HN 0.687 nan 8.240 nan 0.000 0.518 383 K N 1.000 121.436 120.400 0.060 0.000 2.574 383 K HA -0.051 4.269 4.320 -0.000 0.000 0.193 383 K C 0.764 177.399 176.600 0.058 0.000 1.035 383 K CA 0.579 56.895 56.287 0.049 0.000 0.982 383 K CB -0.313 32.210 32.500 0.038 0.000 0.795 383 K HN 0.767 nan 8.250 nan 0.000 0.491 384 D N -0.941 119.515 120.400 0.094 0.000 2.340 384 D HA 0.075 4.715 4.640 -0.000 0.000 0.217 384 D C 1.108 177.468 176.300 0.100 0.000 1.081 384 D CA 0.441 54.525 54.000 0.141 0.000 0.842 384 D CB 0.202 41.155 40.800 0.254 0.000 0.934 384 D HN 0.167 nan 8.370 nan 0.000 0.511 385 G N 0.904 109.742 108.800 0.063 0.000 2.175 385 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.244 385 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.244 385 G C 0.295 175.263 174.900 0.114 0.000 0.982 385 G CA -0.048 45.053 45.100 0.003 0.000 0.641 385 G HN 0.578 nan 8.290 nan 0.000 0.527 386 R N 1.519 122.170 120.500 0.252 0.000 2.210 386 R HA 0.542 4.882 4.340 -0.000 0.000 0.338 386 R C 0.993 177.398 176.300 0.175 0.000 1.062 386 R CA -0.465 55.806 56.100 0.285 0.000 0.902 386 R CB -0.004 30.394 30.300 0.164 0.000 1.050 386 R HN 0.530 nan 8.270 nan 0.000 0.461 387 I N 0.512 121.208 120.570 0.210 0.000 2.924 387 I HA 0.358 4.528 4.170 -0.000 0.000 0.316 387 I C -0.335 175.979 176.117 0.328 0.000 1.014 387 I CA -0.700 60.717 61.300 0.195 0.000 1.106 387 I CB 1.918 39.986 38.000 0.113 0.000 1.311 387 I HN 0.516 nan 8.210 nan 0.000 0.502 388 S N 2.661 118.515 115.700 0.257 0.000 2.567 388 S HA 0.217 4.687 4.470 -0.000 0.000 0.262 388 S C 0.718 175.357 174.600 0.065 0.000 1.237 388 S CA -0.635 57.717 58.200 0.253 0.000 1.093 388 S CB 0.276 63.616 63.200 0.233 0.000 1.095 388 S HN 0.564 nan 8.310 nan 0.000 0.489 389 V N 4.927 124.868 119.914 0.045 0.000 2.660 389 V HA -0.184 3.936 4.120 -0.000 0.000 0.257 389 V C 2.441 178.520 176.094 -0.024 0.000 1.088 389 V CA 2.503 64.807 62.300 0.006 0.000 1.106 389 V CB -0.880 30.954 31.823 0.018 0.000 0.686 389 V HN 0.933 nan 8.190 nan 0.000 0.481 390 A N -0.518 122.271 122.820 -0.051 0.000 2.066 390 A HA 0.090 4.410 4.320 -0.000 0.000 0.218 390 A C 2.107 179.604 177.584 -0.145 0.000 1.157 390 A CA 1.252 53.273 52.037 -0.026 0.000 0.670 390 A CB -0.615 18.428 19.000 0.073 0.000 0.804 390 A HN 0.623 nan 8.150 nan 0.000 0.453 391 G N -0.873 107.865 108.800 -0.104 0.000 3.088 391 G HA2 0.374 4.334 3.960 -0.000 0.000 0.212 391 G HA3 0.374 4.334 3.960 -0.000 0.000 0.212 391 G C 0.215 175.055 174.900 -0.099 0.000 1.173 391 G CA 0.155 45.182 45.100 -0.123 0.000 0.779 391 G HN 0.213 nan 8.290 nan 0.000 0.540 392 V N 0.715 120.579 119.914 -0.084 0.000 2.567 392 V HA 0.703 4.823 4.120 -0.000 0.000 0.289 392 V C 0.398 176.450 176.094 -0.071 0.000 1.049 392 V CA -0.589 61.680 62.300 -0.052 0.000 0.969 392 V CB 1.351 33.158 31.823 -0.028 0.000 0.995 392 V HN 0.339 nan 8.190 nan 0.000 0.471 393 A N 2.787 125.581 122.820 -0.043 0.000 2.330 393 A HA 0.603 4.923 4.320 -0.000 0.000 0.329 393 A C 1.189 178.761 177.584 -0.021 0.000 1.135 393 A CA -0.005 52.006 52.037 -0.043 0.000 0.817 393 A CB 1.550 20.532 19.000 -0.031 0.000 1.269 393 A HN 0.726 nan 8.150 nan 0.000 0.469 394 S N 0.090 115.778 115.700 -0.020 0.000 2.387 394 S HA -0.175 4.295 4.470 -0.000 0.000 0.230 394 S C 2.011 176.611 174.600 -0.000 0.000 1.035 394 S CA 2.390 60.584 58.200 -0.010 0.000 1.014 394 S CB -0.429 62.766 63.200 -0.009 0.000 0.836 394 S HN 1.123 nan 8.310 nan 0.000 0.466 395 S N 1.692 117.392 115.700 -0.001 0.000 2.507 395 S HA -0.060 4.409 4.470 -0.000 0.000 0.235 395 S C 1.008 175.620 174.600 0.018 0.000 0.988 395 S CA 1.119 59.322 58.200 0.005 0.000 0.944 395 S CB -0.432 62.767 63.200 -0.002 0.000 0.762 395 S HN 0.807 nan 8.310 nan 0.000 0.526 396 N N -0.167 118.551 118.700 0.031 0.000 2.145 396 N HA 0.165 4.905 4.740 -0.000 0.000 0.219 396 N C 1.056 176.630 175.510 0.107 0.000 1.266 396 N CA 0.244 53.339 53.050 0.076 0.000 0.902 396 N CB -0.327 38.206 38.487 0.077 0.000 1.078 396 N HN 0.196 nan 8.380 nan 0.000 0.513 397 V N 0.954 120.897 119.914 0.048 0.000 2.453 397 V HA -0.093 4.026 4.120 -0.000 0.000 0.252 397 V C 1.936 178.041 176.094 0.018 0.000 1.068 397 V CA 2.465 64.778 62.300 0.021 0.000 1.070 397 V CB -0.974 30.845 31.823 -0.007 0.000 0.664 397 V HN 0.455 nan 8.190 nan 0.000 0.461 398 G N -2.007 106.819 108.800 0.043 0.000 2.421 398 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.217 398 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.217 398 G C 1.455 176.397 174.900 0.070 0.000 1.143 398 G CA 0.969 46.090 45.100 0.034 0.000 0.784 398 G HN 0.647 nan 8.290 nan 0.000 0.541 399 Y N 0.969 121.272 120.300 0.004 0.000 2.133 399 Y HA -0.052 4.498 4.550 -0.000 0.000 0.287 399 Y C 2.448 178.346 175.900 -0.003 0.000 1.134 399 Y CA 1.585 59.710 58.100 0.042 0.000 1.133 399 Y CB -0.381 38.115 38.460 0.061 0.000 0.987 399 Y HN 0.128 nan 8.280 nan 0.000 0.502 400 L N 1.152 122.325 121.223 -0.083 0.000 2.012 400 L HA -0.094 4.246 4.340 -0.000 0.000 0.210 400 L C 2.392 179.099 176.870 -0.272 0.000 1.073 400 L CA 2.367 57.087 54.840 -0.200 0.000 0.748 400 L CB -1.532 40.490 42.059 -0.061 0.000 0.891 400 L HN 0.260 nan 8.230 nan 0.000 0.431 401 A N -1.209 121.503 122.820 -0.180 0.000 1.908 401 A HA -0.318 4.002 4.320 -0.000 0.000 0.218 401 A C 2.294 179.764 177.584 -0.190 0.000 1.181 401 A CA 1.889 53.804 52.037 -0.204 0.000 0.627 401 A CB -1.158 17.755 19.000 -0.146 0.000 0.818 401 A HN 0.783 nan 8.150 nan 0.000 0.445 402 H N 0.197 119.101 119.070 -0.276 0.000 2.267 402 H HA -0.031 4.525 4.556 -0.000 0.000 0.297 402 H C 2.233 177.293 175.328 -0.447 0.000 1.080 402 H CA 2.308 58.189 56.048 -0.278 0.000 1.278 402 H CB -0.539 29.052 29.762 -0.284 0.000 1.365 402 H HN 0.364 nan 8.280 nan 0.000 0.489 403 A N 0.827 123.095 122.820 -0.920 0.000 1.877 403 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 403 A C 2.745 179.865 177.584 -0.773 0.000 1.186 403 A CA 1.727 52.918 52.037 -1.410 0.000 0.620 403 A CB -0.938 17.050 19.000 -1.687 0.000 0.822 403 A HN 0.535 nan 8.150 nan 0.000 0.443 404 I N -1.286 118.977 120.570 -0.511 0.000 2.208 404 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 404 I C 2.533 178.484 176.117 -0.276 0.000 1.097 404 I CA 1.992 63.075 61.300 -0.362 0.000 1.363 404 I CB -0.542 37.221 38.000 -0.395 0.000 1.051 404 I HN 0.590 nan 8.210 nan 0.000 0.413 405 H N 1.124 119.995 119.070 -0.333 0.000 2.270 405 H HA -0.078 4.478 4.556 -0.000 0.000 0.299 405 H C 1.363 176.588 175.328 -0.171 0.000 1.077 405 H CA 1.200 57.138 56.048 -0.183 0.000 1.294 405 H CB -0.033 29.647 29.762 -0.138 0.000 1.371 405 H HN 0.176 nan 8.280 nan 0.000 0.491 409 T N -0.631 113.837 114.554 -0.143 0.000 2.959 409 T HA 0.244 4.594 4.350 -0.000 0.000 0.254 409 T C 0.861 175.533 174.700 -0.047 0.000 1.003 409 T CA 0.361 62.417 62.100 -0.073 0.000 0.950 409 T CB 0.267 69.136 68.868 0.001 0.000 1.090 409 T HN 0.364 nan 8.240 nan 0.000 0.503 410 K N 0.000 120.252 120.400 -0.248 0.000 2.780 410 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 410 K CA 0.000 56.124 56.287 -0.271 0.000 0.838 410 K CB 0.000 32.276 32.500 -0.373 0.000 1.064 410 K HN 0.000 nan 8.250 nan 0.000 0.543