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 2fn6_1_B DATA FIRST_RESID 2 DATA SEQUENCE KEFAYSEPCL DKEDKKAVLE VLNSKQLTQG KRSLLFEEAL CEFLGVKHAL DATA SEQUENCE VFNSATSALL TLYRNFSEFS ADRNEIITTP ISFVATANML LESGYTPVFA DATA SEQUENCE GIKNDGNIDE LALEKLINER TKAIVSVDYA GKSVEVESVQ KLCKKHSLSF DATA SEQUENCE LSDSSHALGS EYQNKKVGGF ALASVFSFHA IKPITTAEGG AVVTNDSELH DATA SEQUENCE EKMKLFRSHG MLKKDFFEGE VKSIGHNFRL NEIQSALGLS QLKKAPFLMQ DATA SEQUENCE KREEAALTYD RIFKDNPYFT PLHPLLKDKS SNHLYPILMH QKFFTCKKLI DATA SEQUENCE LESLHKRGIL AQVHYKPIYQ YQLYQQLFNT APLKSAEDFY HAEISLPCHA DATA SEQUENCE NLNLESVQNI AHSVLKTFES F VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.310 176.600 -0.483 0.000 0.988 2 K CA 0.000 56.080 56.287 -0.345 0.000 0.838 2 K CB 0.000 32.197 32.500 -0.506 0.000 1.064 3 E N 2.002 121.891 120.200 -0.518 0.000 2.155 3 E HA 0.348 4.690 4.350 -0.013 0.000 0.264 3 E C -1.525 174.814 176.600 -0.435 0.000 0.886 3 E CA -0.575 55.602 56.400 -0.372 0.000 0.752 3 E CB 0.644 30.238 29.700 -0.176 0.000 1.133 3 E HN 0.286 nan 8.360 nan 0.000 0.414 4 F N 3.189 123.143 119.950 0.007 0.000 2.313 4 F HA 0.421 4.939 4.527 -0.015 0.000 0.369 4 F C 0.713 176.529 175.800 0.027 0.000 1.109 4 F CA -0.780 57.242 58.000 0.038 0.000 1.132 4 F CB 1.125 40.164 39.000 0.064 0.000 1.291 4 F HN 0.427 nan 8.300 nan 0.000 0.496 5 A N 3.117 126.027 122.820 0.150 0.000 2.386 5 A HA 0.130 4.442 4.320 -0.013 0.000 0.248 5 A C 0.840 178.518 177.584 0.156 0.000 1.082 5 A CA -0.408 51.689 52.037 0.100 0.000 0.789 5 A CB 0.013 19.004 19.000 -0.015 0.000 1.025 5 A HN 0.912 nan 8.150 nan 0.000 0.490 6 Y N 0.906 121.255 120.300 0.082 0.000 2.352 6 Y HA 0.259 4.801 4.550 -0.014 0.000 0.292 6 Y C 0.752 176.720 175.900 0.112 0.000 1.136 6 Y CA 0.880 59.040 58.100 0.101 0.000 1.227 6 Y CB -0.059 38.446 38.460 0.075 0.000 0.991 6 Y HN 0.508 nan 8.280 nan 0.000 0.545 7 S N -0.610 114.740 115.700 -0.583 0.000 2.570 7 S HA 0.522 4.984 4.470 -0.013 0.000 0.270 7 S C -1.657 172.643 174.600 -0.500 0.000 1.149 7 S CA -0.853 57.048 58.200 -0.497 0.000 0.837 7 S CB 1.864 64.692 63.200 -0.620 0.000 1.124 7 S HN 0.413 nan 8.310 nan 0.000 0.465 8 E N 1.635 121.526 120.200 -0.516 0.000 2.390 8 E HA 0.471 4.813 4.350 -0.013 0.000 0.277 8 E C -2.766 173.698 176.600 -0.227 0.000 0.939 8 E CA -2.197 53.944 56.400 -0.431 0.000 0.769 8 E CB 2.222 31.523 29.700 -0.664 0.000 1.251 8 E HN 0.396 nan 8.360 nan 0.000 0.450 9 P HA 0.141 nan 4.420 nan 0.000 0.274 9 P C -0.594 176.678 177.300 -0.048 0.000 1.231 9 P CA -0.350 62.701 63.100 -0.081 0.000 0.790 9 P CB 0.509 32.159 31.700 -0.085 0.000 0.951 10 C N 3.067 122.363 119.300 -0.006 0.000 2.814 10 C HA 0.421 4.873 4.460 -0.013 0.000 0.269 10 C C -0.028 174.968 174.990 0.010 0.000 1.090 10 C CA -0.494 58.539 59.018 0.027 0.000 1.492 10 C CB -0.996 26.792 27.740 0.081 0.000 1.825 10 C HN 0.408 nan 8.230 nan 0.000 0.442 11 L N 3.405 124.621 121.223 -0.011 0.000 2.360 11 L HA 0.698 5.030 4.340 -0.013 0.000 0.271 11 L C 0.279 177.136 176.870 -0.022 0.000 1.057 11 L CA 0.725 55.548 54.840 -0.028 0.000 0.803 11 L CB 1.098 43.132 42.059 -0.042 0.000 1.207 11 L HN 0.730 nan 8.230 nan 0.000 0.445 12 D N -0.913 119.465 120.400 -0.036 0.000 2.837 12 D HA 0.304 4.936 4.640 -0.013 0.000 0.294 12 D C 0.416 176.688 176.300 -0.047 0.000 1.158 12 D CA -0.533 53.444 54.000 -0.038 0.000 1.073 12 D CB 0.562 41.335 40.800 -0.045 0.000 1.419 12 D HN 0.387 nan 8.370 nan 0.000 0.584 13 K N -0.389 119.982 120.400 -0.048 0.000 2.097 13 K HA -0.134 4.178 4.320 -0.013 0.000 0.206 13 K C 1.369 177.936 176.600 -0.054 0.000 1.049 13 K CA 1.431 57.689 56.287 -0.047 0.000 0.933 13 K CB -0.359 32.115 32.500 -0.043 0.000 0.717 13 K HN 0.455 nan 8.250 nan 0.000 0.442 14 E N 1.753 121.914 120.200 -0.064 0.000 2.107 14 E HA -0.186 4.156 4.350 -0.013 0.000 0.191 14 E C 1.333 177.887 176.600 -0.077 0.000 0.982 14 E CA 1.073 57.431 56.400 -0.070 0.000 0.809 14 E CB -0.424 29.229 29.700 -0.078 0.000 0.756 14 E HN 0.380 nan 8.360 nan 0.000 0.459 15 D N 2.023 122.374 120.400 -0.081 0.000 2.116 15 D HA -0.162 4.470 4.640 -0.013 0.000 0.193 15 D C 1.862 178.116 176.300 -0.076 0.000 0.998 15 D CA 1.466 55.413 54.000 -0.089 0.000 0.836 15 D CB -0.141 40.609 40.800 -0.083 0.000 0.951 15 D HN 0.247 nan 8.370 nan 0.000 0.449 16 K N 0.568 120.931 120.400 -0.061 0.000 2.097 16 K HA -0.126 4.186 4.320 -0.013 0.000 0.205 16 K C 2.105 178.675 176.600 -0.050 0.000 1.050 16 K CA 0.893 57.150 56.287 -0.052 0.000 0.938 16 K CB -0.002 32.473 32.500 -0.042 0.000 0.718 16 K HN 0.017 nan 8.250 nan 0.000 0.442 17 K N 1.150 121.519 120.400 -0.051 0.000 2.057 17 K HA -0.096 4.216 4.320 -0.013 0.000 0.206 17 K C 2.106 178.675 176.600 -0.052 0.000 1.050 17 K CA 1.260 57.518 56.287 -0.047 0.000 0.935 17 K CB -0.150 32.322 32.500 -0.046 0.000 0.715 17 K HN 0.099 nan 8.250 nan 0.000 0.439 18 A N 0.769 123.550 122.820 -0.065 0.000 1.892 18 A HA -0.144 4.168 4.320 -0.013 0.000 0.218 18 A C 2.289 179.833 177.584 -0.068 0.000 1.188 18 A CA 1.944 53.937 52.037 -0.074 0.000 0.631 18 A CB -0.862 18.078 19.000 -0.100 0.000 0.822 18 A HN 0.189 nan 8.150 nan 0.000 0.447 19 V N -0.464 119.410 119.914 -0.066 0.000 2.343 19 V HA -0.218 3.894 4.120 -0.013 0.000 0.247 19 V C 2.479 178.548 176.094 -0.041 0.000 1.051 19 V CA 1.902 64.169 62.300 -0.056 0.000 1.036 19 V CB -0.722 31.069 31.823 -0.054 0.000 0.654 19 V HN 0.585 nan 8.190 nan 0.000 0.451 20 L N 0.281 121.482 121.223 -0.038 0.000 2.083 20 L HA -0.170 4.162 4.340 -0.013 0.000 0.209 20 L C 2.307 179.161 176.870 -0.027 0.000 1.083 20 L CA 1.950 56.773 54.840 -0.029 0.000 0.752 20 L CB -0.730 41.312 42.059 -0.028 0.000 0.899 20 L HN 0.347 nan 8.230 nan 0.000 0.433 21 E N -1.281 118.901 120.200 -0.031 0.000 2.160 21 E HA -0.210 4.132 4.350 -0.013 0.000 0.195 21 E C 2.097 178.683 176.600 -0.023 0.000 0.991 21 E CA 1.568 57.952 56.400 -0.027 0.000 0.810 21 E CB -0.046 29.636 29.700 -0.031 0.000 0.742 21 E HN 0.428 nan 8.360 nan 0.000 0.466 22 V N 0.607 120.505 119.914 -0.027 0.000 2.407 22 V HA -0.199 3.913 4.120 -0.013 0.000 0.245 22 V C 2.126 178.211 176.094 -0.015 0.000 1.041 22 V CA 1.218 63.505 62.300 -0.022 0.000 1.040 22 V CB -0.351 31.456 31.823 -0.027 0.000 0.671 22 V HN 0.283 nan 8.190 nan 0.000 0.455 23 L N 0.466 121.679 121.223 -0.016 0.000 2.131 23 L HA -0.122 4.210 4.340 -0.013 0.000 0.210 23 L C 2.167 179.032 176.870 -0.009 0.000 1.092 23 L CA 1.219 56.053 54.840 -0.011 0.000 0.759 23 L CB -0.737 41.315 42.059 -0.013 0.000 0.903 23 L HN 0.386 nan 8.230 nan 0.000 0.435 24 N N -0.204 118.490 118.700 -0.010 0.000 2.512 24 N HA -0.057 4.675 4.740 -0.013 0.000 0.183 24 N C 0.948 176.454 175.510 -0.006 0.000 1.073 24 N CA 0.448 53.493 53.050 -0.008 0.000 0.911 24 N CB -0.010 38.471 38.487 -0.010 0.000 0.964 24 N HN 0.288 nan 8.380 nan 0.000 0.447 25 S N 0.180 115.877 115.700 -0.006 0.000 2.646 25 S HA 0.261 4.723 4.470 -0.013 0.000 0.276 25 S C 0.778 175.379 174.600 0.001 0.000 1.222 25 S CA -0.622 57.577 58.200 -0.003 0.000 1.014 25 S CB 1.811 65.009 63.200 -0.004 0.000 0.991 25 S HN -0.031 nan 8.310 nan 0.000 0.533 26 K N 0.640 121.043 120.400 0.004 0.000 2.458 26 K HA 0.152 4.464 4.320 -0.013 0.000 0.194 26 K C -0.146 176.459 176.600 0.009 0.000 1.024 26 K CA 0.132 56.424 56.287 0.008 0.000 1.108 26 K CB 0.105 32.611 32.500 0.011 0.000 0.846 26 K HN 0.426 nan 8.250 nan 0.000 0.518 27 Q N 1.218 121.022 119.800 0.007 0.000 2.456 27 Q HA 0.247 4.579 4.340 -0.013 0.000 0.252 27 Q C 0.152 176.155 176.000 0.005 0.000 1.042 27 Q CA -0.017 55.790 55.803 0.007 0.000 0.766 27 Q CB 0.882 29.624 28.738 0.007 0.000 1.196 27 Q HN 0.138 nan 8.270 nan 0.000 0.504 28 L N 0.728 121.955 121.223 0.007 0.000 2.556 28 L HA 0.335 4.667 4.340 -0.013 0.000 0.226 28 L C 0.742 177.619 176.870 0.012 0.000 1.089 28 L CA 0.277 55.122 54.840 0.008 0.000 0.864 28 L CB 0.708 42.772 42.059 0.009 0.000 1.067 28 L HN 0.478 nan 8.230 nan 0.000 0.477 29 T N -1.632 112.929 114.554 0.012 0.000 2.792 29 T HA 0.264 4.606 4.350 -0.013 0.000 0.303 29 T C -1.298 173.407 174.700 0.008 0.000 1.310 29 T CA -0.370 61.739 62.100 0.015 0.000 1.007 29 T CB 1.379 70.260 68.868 0.021 0.000 1.335 29 T HN 0.232 nan 8.240 nan 0.000 0.504 30 Q N -0.065 119.738 119.800 0.005 0.000 2.439 30 Q HA -0.137 4.195 4.340 -0.013 0.000 0.325 30 Q C 0.179 176.177 176.000 -0.003 0.000 1.372 30 Q CA 0.752 56.552 55.803 -0.005 0.000 0.909 30 Q CB -1.938 26.792 28.738 -0.013 0.000 1.167 30 Q HN 0.884 nan 8.270 nan 0.000 0.418 31 G N -0.397 108.406 108.800 0.006 0.000 3.176 31 G HA2 0.446 4.398 3.960 -0.013 0.000 0.272 31 G HA3 0.446 4.398 3.960 -0.013 0.000 0.272 31 G C 0.046 174.954 174.900 0.014 0.000 1.349 31 G CA -0.738 44.367 45.100 0.008 0.000 0.953 31 G HN 0.022 nan 8.290 nan 0.000 0.559 32 K N -0.508 119.900 120.400 0.014 0.000 2.103 32 K HA -0.042 4.270 4.320 -0.013 0.000 0.207 32 K C 2.559 179.176 176.600 0.029 0.000 1.048 32 K CA 1.224 57.522 56.287 0.019 0.000 0.930 32 K CB -0.105 32.403 32.500 0.014 0.000 0.716 32 K HN 0.278 nan 8.250 nan 0.000 0.444 33 R N 0.129 120.645 120.500 0.026 0.000 2.115 33 R HA -0.044 4.288 4.340 -0.013 0.000 0.230 33 R C 2.305 178.656 176.300 0.084 0.000 1.111 33 R CA 1.545 57.665 56.100 0.034 0.000 0.976 33 R CB -0.307 29.995 30.300 0.004 0.000 0.870 33 R HN 0.345 nan 8.270 nan 0.000 0.445 34 S N 0.274 116.026 115.700 0.086 0.000 2.368 34 S HA -0.094 4.368 4.470 -0.013 0.000 0.224 34 S C 1.961 176.625 174.600 0.106 0.000 1.029 34 S CA 0.859 59.136 58.200 0.128 0.000 0.988 34 S CB -0.481 62.766 63.200 0.078 0.000 0.838 34 S HN 0.173 nan 8.310 nan 0.000 0.462 35 L N 0.926 122.190 121.223 0.068 0.000 2.042 35 L HA -0.061 4.271 4.340 -0.013 0.000 0.210 35 L C 2.677 179.589 176.870 0.071 0.000 1.076 35 L CA 1.239 56.115 54.840 0.060 0.000 0.749 35 L CB -0.670 41.416 42.059 0.045 0.000 0.893 35 L HN 0.290 nan 8.230 nan 0.000 0.432 36 L N -1.604 119.667 121.223 0.080 0.000 2.046 36 L HA -0.247 4.085 4.340 -0.013 0.000 0.208 36 L C 2.559 179.513 176.870 0.141 0.000 1.077 36 L CA 1.080 55.969 54.840 0.083 0.000 0.747 36 L CB -0.550 41.544 42.059 0.059 0.000 0.896 36 L HN 0.213 nan 8.230 nan 0.000 0.432 37 F N 1.248 121.181 119.950 -0.029 0.000 2.134 37 F HA -0.188 4.331 4.527 -0.013 0.000 0.299 37 F C 2.360 178.149 175.800 -0.018 0.000 1.097 37 F CA 1.565 59.533 58.000 -0.054 0.000 1.264 37 F CB -0.452 38.502 39.000 -0.077 0.000 1.001 37 F HN 0.100 nan 8.300 nan 0.000 0.479 38 E N -0.046 120.127 120.200 -0.046 0.000 2.085 38 E HA -0.285 4.057 4.350 -0.013 0.000 0.194 38 E C 2.171 178.752 176.600 -0.031 0.000 0.994 38 E CA 1.532 57.871 56.400 -0.101 0.000 0.801 38 E CB -0.348 29.349 29.700 -0.004 0.000 0.743 38 E HN 0.582 nan 8.360 nan 0.000 0.453 39 E N 0.569 120.780 120.200 0.017 0.000 2.058 39 E HA -0.220 4.122 4.350 -0.013 0.000 0.194 39 E C 2.004 178.621 176.600 0.029 0.000 0.997 39 E CA 1.164 57.577 56.400 0.021 0.000 0.801 39 E CB -0.094 29.625 29.700 0.032 0.000 0.746 39 E HN 0.230 nan 8.360 nan 0.000 0.450 40 A N 0.659 123.513 122.820 0.056 0.000 1.969 40 A HA -0.095 4.217 4.320 -0.013 0.000 0.218 40 A C 2.160 179.788 177.584 0.073 0.000 1.169 40 A CA 0.879 52.962 52.037 0.076 0.000 0.635 40 A CB -0.482 18.582 19.000 0.106 0.000 0.810 40 A HN 0.319 nan 8.150 nan 0.000 0.445 41 L N -1.011 120.216 121.223 0.007 0.000 2.056 41 L HA -0.220 4.112 4.340 -0.013 0.000 0.207 41 L C 2.680 179.584 176.870 0.057 0.000 1.078 41 L CA 1.129 55.966 54.840 -0.005 0.000 0.749 41 L CB -0.612 41.364 42.059 -0.140 0.000 0.901 41 L HN 0.474 nan 8.230 nan 0.000 0.433 42 C N -0.270 119.042 119.300 0.019 0.000 2.413 42 C HA -0.206 4.246 4.460 -0.013 0.000 0.276 42 C C 2.756 177.754 174.990 0.013 0.000 1.236 42 C CA 1.126 60.145 59.018 0.001 0.000 1.735 42 C CB -0.660 27.058 27.740 -0.038 0.000 2.031 42 C HN 0.526 nan 8.230 nan 0.000 0.474 43 E N -0.304 119.921 120.200 0.041 0.000 2.072 43 E HA -0.202 4.140 4.350 -0.013 0.000 0.191 43 E C 1.833 178.482 176.600 0.082 0.000 0.985 43 E CA 1.112 57.540 56.400 0.047 0.000 0.801 43 E CB -0.255 29.480 29.700 0.058 0.000 0.750 43 E HN 0.630 nan 8.360 nan 0.000 0.452 44 F N 0.370 120.300 119.950 -0.033 0.000 2.186 44 F HA -0.067 4.452 4.527 -0.013 0.000 0.299 44 F C 1.589 177.361 175.800 -0.047 0.000 1.090 44 F CA 1.274 59.253 58.000 -0.034 0.000 1.307 44 F CB 0.121 39.097 39.000 -0.041 0.000 1.019 44 F HN 0.011 nan 8.300 nan 0.000 0.489 45 L N -0.997 120.210 121.223 -0.027 0.000 2.408 45 L HA 0.278 4.610 4.340 -0.013 0.000 0.215 45 L C 1.602 178.393 176.870 -0.131 0.000 1.081 45 L CA 0.618 55.383 54.840 -0.125 0.000 0.840 45 L CB -0.574 41.476 42.059 -0.015 0.000 1.002 45 L HN 0.268 nan 8.230 nan 0.000 0.468 46 G N 1.330 110.077 108.800 -0.088 0.000 2.182 46 G HA2 -0.208 3.744 3.960 -0.013 0.000 0.248 46 G HA3 -0.208 3.744 3.960 -0.013 0.000 0.248 46 G C 0.061 174.909 174.900 -0.086 0.000 1.042 46 G CA 0.211 45.260 45.100 -0.085 0.000 0.775 46 G HN 0.242 nan 8.290 nan 0.000 0.501 47 V N -3.932 115.936 119.914 -0.077 0.000 2.994 47 V HA 0.772 4.884 4.120 -0.013 0.000 0.318 47 V C 1.330 177.343 176.094 -0.135 0.000 1.085 47 V CA -0.310 61.939 62.300 -0.085 0.000 0.998 47 V CB 1.631 33.426 31.823 -0.046 0.000 1.063 47 V HN 0.085 nan 8.190 nan 0.000 0.447 48 K N -0.571 119.699 120.400 -0.217 0.000 2.137 48 K HA 0.177 4.489 4.320 -0.013 0.000 0.202 48 K C 0.097 176.307 176.600 -0.649 0.000 1.052 48 K CA 0.844 56.849 56.287 -0.471 0.000 0.961 48 K CB -0.074 32.028 32.500 -0.663 0.000 0.741 48 K HN 0.768 nan 8.250 nan 0.000 0.452 49 H N -0.935 118.062 119.070 -0.121 0.000 2.717 49 H HA 0.564 5.112 4.556 -0.013 0.000 0.366 49 H C -1.084 174.226 175.328 -0.030 0.000 1.132 49 H CA -0.863 55.052 56.048 -0.221 0.000 1.180 49 H CB 2.167 31.663 29.762 -0.444 0.000 1.678 49 H HN 0.069 nan 8.280 nan 0.000 0.537 50 A N 2.970 125.884 122.820 0.156 0.000 2.486 50 A HA 0.655 4.967 4.320 -0.013 0.000 0.300 50 A C -1.341 176.393 177.584 0.251 0.000 1.048 50 A CA -0.622 51.525 52.037 0.183 0.000 0.696 50 A CB 1.459 20.500 19.000 0.068 0.000 1.278 50 A HN 0.533 nan 8.150 nan 0.000 0.405 51 L N 2.459 123.813 121.223 0.219 0.000 2.409 51 L HA 0.629 4.961 4.340 -0.013 0.000 0.272 51 L C -0.365 176.540 176.870 0.059 0.000 0.980 51 L CA -1.109 53.783 54.840 0.087 0.000 0.826 51 L CB 2.138 44.230 42.059 0.055 0.000 1.268 51 L HN 0.698 nan 8.230 nan 0.000 0.407 52 V N -0.398 119.460 119.914 -0.093 0.000 2.532 52 V HA 0.647 4.759 4.120 -0.013 0.000 0.295 52 V C -0.685 175.303 176.094 -0.177 0.000 1.041 52 V CA -0.393 61.929 62.300 0.036 0.000 0.926 52 V CB 1.506 33.395 31.823 0.109 0.000 0.992 52 V HN 0.490 nan 8.190 nan 0.000 0.457 53 F N 2.130 122.160 119.950 0.133 0.000 2.640 53 F HA 0.465 4.984 4.527 -0.013 0.000 0.324 53 F C 1.330 177.202 175.800 0.120 0.000 1.077 53 F CA -0.554 57.515 58.000 0.116 0.000 0.965 53 F CB 1.918 40.946 39.000 0.048 0.000 1.351 53 F HN 0.651 nan 8.300 nan 0.000 0.487 54 N N -0.047 118.834 118.700 0.302 0.000 2.272 54 N HA -0.080 4.652 4.740 -0.013 0.000 0.185 54 N C -0.104 175.497 175.510 0.152 0.000 1.014 54 N CA 1.197 54.367 53.050 0.200 0.000 0.870 54 N CB 0.024 38.617 38.487 0.175 0.000 0.975 54 N HN 0.501 nan 8.380 nan 0.000 0.433 55 S N -3.675 112.085 115.700 0.101 0.000 2.588 55 S HA 0.688 5.150 4.470 -0.013 0.000 0.269 55 S C 0.287 174.841 174.600 -0.077 0.000 1.157 55 S CA -0.569 57.646 58.200 0.024 0.000 0.824 55 S CB 1.046 64.240 63.200 -0.011 0.000 1.126 55 S HN 0.165 nan 8.310 nan 0.000 0.464 56 A N 0.963 123.711 122.820 -0.120 0.000 2.067 56 A HA 0.127 4.439 4.320 -0.013 0.000 0.219 56 A C 1.871 179.291 177.584 -0.274 0.000 1.158 56 A CA 1.955 53.859 52.037 -0.221 0.000 0.661 56 A CB -1.488 17.385 19.000 -0.212 0.000 0.801 56 A HN 0.886 nan 8.150 nan 0.000 0.452 57 T N 0.125 114.550 114.554 -0.216 0.000 2.737 57 T HA -0.099 4.243 4.350 -0.013 0.000 0.265 57 T C 2.221 176.698 174.700 -0.371 0.000 1.038 57 T CA 1.688 63.648 62.100 -0.234 0.000 1.144 57 T CB -0.295 68.497 68.868 -0.127 0.000 0.866 57 T HN 0.513 nan 8.240 nan 0.000 0.434 58 S N 1.637 117.057 115.700 -0.468 0.000 2.399 58 S HA -0.037 4.425 4.470 -0.013 0.000 0.231 58 S C 2.543 176.693 174.600 -0.751 0.000 1.022 58 S CA 0.903 58.652 58.200 -0.752 0.000 0.983 58 S CB -0.511 62.126 63.200 -0.939 0.000 0.803 58 S HN 0.588 nan 8.310 nan 0.000 0.480 59 A N 1.424 123.734 122.820 -0.850 0.000 1.898 59 A HA 0.050 4.363 4.320 -0.013 0.000 0.216 59 A C 2.132 179.243 177.584 -0.788 0.000 1.181 59 A CA 0.973 52.269 52.037 -1.235 0.000 0.620 59 A CB -0.680 17.826 19.000 -0.823 0.000 0.819 59 A HN 0.422 nan 8.150 nan 0.000 0.442 60 L N -1.124 119.714 121.223 -0.642 0.000 1.976 60 L HA -0.196 4.136 4.340 -0.013 0.000 0.209 60 L C 2.565 178.993 176.870 -0.738 0.000 1.071 60 L CA 1.545 55.924 54.840 -0.767 0.000 0.746 60 L CB -0.488 41.143 42.059 -0.712 0.000 0.890 60 L HN 0.497 nan 8.230 nan 0.000 0.432 61 L N -0.522 120.442 121.223 -0.431 0.000 2.021 61 L HA -0.287 4.045 4.340 -0.013 0.000 0.215 61 L C 2.426 179.192 176.870 -0.172 0.000 1.074 61 L CA 2.364 57.108 54.840 -0.161 0.000 0.760 61 L CB -0.833 41.185 42.059 -0.068 0.000 0.889 61 L HN 0.221 nan 8.230 nan 0.000 0.433 62 T N -0.390 114.018 114.554 -0.244 0.000 2.746 62 T HA -0.176 4.166 4.350 -0.013 0.000 0.267 62 T C 1.754 176.279 174.700 -0.292 0.000 1.039 62 T CA 1.596 63.541 62.100 -0.257 0.000 1.142 62 T CB -0.391 68.466 68.868 -0.019 0.000 0.866 62 T HN 0.341 nan 8.240 nan 0.000 0.444 63 L N 0.149 121.205 121.223 -0.279 0.000 2.027 63 L HA 0.019 4.351 4.340 -0.013 0.000 0.206 63 L C 2.071 178.993 176.870 0.086 0.000 1.074 63 L CA 1.613 56.365 54.840 -0.146 0.000 0.745 63 L CB -0.875 41.022 42.059 -0.269 0.000 0.898 63 L HN 0.396 nan 8.230 nan 0.000 0.433 64 Y N -0.755 119.507 120.300 -0.063 0.000 2.181 64 Y HA -0.209 4.333 4.550 -0.013 0.000 0.288 64 Y C 2.564 178.589 175.900 0.208 0.000 1.146 64 Y CA 0.493 58.630 58.100 0.061 0.000 1.164 64 Y CB -0.040 38.406 38.460 -0.024 0.000 0.982 64 Y HN 0.138 nan 8.280 nan 0.000 0.515 65 R N 0.168 120.759 120.500 0.152 0.000 2.189 65 R HA -0.070 4.262 4.340 -0.013 0.000 0.218 65 R C 0.809 177.063 176.300 -0.077 0.000 1.074 65 R CA 0.978 57.074 56.100 -0.007 0.000 0.991 65 R CB -0.431 29.689 30.300 -0.300 0.000 0.883 65 R HN 0.485 nan 8.270 nan 0.000 0.457 66 N N -0.579 118.075 118.700 -0.076 0.000 2.273 66 N HA 0.001 4.733 4.740 -0.013 0.000 0.192 66 N C 1.170 176.674 175.510 -0.011 0.000 1.132 66 N CA -0.094 52.903 53.050 -0.088 0.000 0.887 66 N CB 0.118 38.518 38.487 -0.144 0.000 1.048 66 N HN 0.136 nan 8.380 nan 0.000 0.490 67 F N 0.112 120.051 119.950 -0.019 0.000 2.269 67 F HA 0.164 4.683 4.527 -0.013 0.000 0.301 67 F C 0.727 176.541 175.800 0.023 0.000 1.082 67 F CA 0.260 58.258 58.000 -0.003 0.000 1.360 67 F CB -0.154 38.838 39.000 -0.013 0.000 1.041 67 F HN -0.139 nan 8.300 nan 0.000 0.512 68 S N -0.560 114.594 115.700 -0.910 0.000 2.596 68 S HA 0.278 4.740 4.470 -0.013 0.000 0.270 68 S C -1.146 173.255 174.600 -0.331 0.000 1.155 68 S CA -1.009 56.837 58.200 -0.589 0.000 0.827 68 S CB 1.160 63.922 63.200 -0.730 0.000 1.130 68 S HN 0.170 nan 8.310 nan 0.000 0.467 69 E N 1.455 121.557 120.200 -0.163 0.000 2.392 69 E HA 0.190 4.532 4.350 -0.013 0.000 0.264 69 E C -0.645 175.944 176.600 -0.018 0.000 1.024 69 E CA 0.043 56.412 56.400 -0.053 0.000 0.903 69 E CB 0.321 30.001 29.700 -0.034 0.000 0.963 69 E HN 0.536 nan 8.360 nan 0.000 0.432 70 F N 2.034 121.924 119.950 -0.100 0.000 2.443 70 F HA 0.112 4.632 4.527 -0.013 0.000 0.353 70 F C 0.292 176.012 175.800 -0.133 0.000 1.101 70 F CA 0.046 57.957 58.000 -0.149 0.000 1.226 70 F CB 0.812 39.688 39.000 -0.206 0.000 1.140 70 F HN 0.116 nan 8.300 nan 0.000 0.557 71 S N 4.852 119.935 115.700 -1.029 0.000 2.672 71 S HA 0.594 5.056 4.470 -0.013 0.000 0.291 71 S C 0.515 174.477 174.600 -1.063 0.000 1.145 71 S CA -0.236 57.482 58.200 -0.803 0.000 1.013 71 S CB 1.259 64.235 63.200 -0.373 0.000 1.017 71 S HN 1.073 nan 8.310 nan 0.000 0.487 72 A N 3.813 126.169 122.820 -0.773 0.000 2.139 72 A HA -0.104 4.208 4.320 -0.013 0.000 0.221 72 A C 1.475 178.898 177.584 -0.268 0.000 1.159 72 A CA 2.156 53.940 52.037 -0.421 0.000 0.662 72 A CB -0.672 18.250 19.000 -0.129 0.000 0.796 72 A HN 0.837 nan 8.150 nan 0.000 0.463 73 D N -0.513 119.733 120.400 -0.257 0.000 2.103 73 D HA -0.009 4.623 4.640 -0.013 0.000 0.199 73 D C 0.711 176.928 176.300 -0.139 0.000 0.978 73 D CA 1.013 54.920 54.000 -0.156 0.000 0.829 73 D CB -0.077 40.648 40.800 -0.125 0.000 0.981 73 D HN 0.311 nan 8.370 nan 0.000 0.464 74 R N 0.656 121.047 120.500 -0.180 0.000 3.436 74 R HA 0.285 4.617 4.340 -0.013 0.000 0.247 74 R C 0.028 176.291 176.300 -0.062 0.000 1.434 74 R CA -0.127 55.923 56.100 -0.083 0.000 1.543 74 R CB -0.585 29.694 30.300 -0.035 0.000 1.289 74 R HN 0.258 nan 8.270 nan 0.000 0.664 75 N N -1.070 117.604 118.700 -0.044 0.000 2.187 75 N HA 0.025 4.757 4.740 -0.013 0.000 0.212 75 N C -0.598 175.053 175.510 0.236 0.000 1.152 75 N CA -0.458 52.610 53.050 0.029 0.000 0.872 75 N CB 0.775 39.240 38.487 -0.037 0.000 1.025 75 N HN 0.215 nan 8.380 nan 0.000 0.514 76 E N 1.042 121.345 120.200 0.172 0.000 2.171 76 E HA 0.394 4.736 4.350 -0.013 0.000 0.271 76 E C -0.879 175.743 176.600 0.036 0.000 0.916 76 E CA -0.631 55.814 56.400 0.076 0.000 0.774 76 E CB 2.396 32.093 29.700 -0.006 0.000 1.128 76 E HN 0.230 nan 8.360 nan 0.000 0.403 77 I N 3.938 124.463 120.570 -0.075 0.000 2.466 77 I HA 0.334 4.496 4.170 -0.013 0.000 0.289 77 I C -0.318 175.661 176.117 -0.229 0.000 1.026 77 I CA -0.759 60.427 61.300 -0.190 0.000 1.078 77 I CB 1.599 39.377 38.000 -0.370 0.000 1.249 77 I HN 0.359 nan 8.210 nan 0.000 0.429 78 I N 5.041 125.498 120.570 -0.188 0.000 2.395 78 I HA 0.384 4.546 4.170 -0.013 0.000 0.289 78 I C 0.324 176.338 176.117 -0.172 0.000 1.023 78 I CA 0.160 61.351 61.300 -0.183 0.000 1.350 78 I CB 1.479 39.403 38.000 -0.126 0.000 1.409 78 I HN 0.541 nan 8.210 nan 0.000 0.507 79 T N 3.002 117.453 114.554 -0.172 0.000 2.792 79 T HA 0.243 4.585 4.350 -0.013 0.000 0.303 79 T C -0.596 174.133 174.700 0.048 0.000 1.310 79 T CA -0.461 61.589 62.100 -0.082 0.000 1.007 79 T CB 1.911 70.721 68.868 -0.096 0.000 1.335 79 T HN 0.676 nan 8.240 nan 0.000 0.504 80 T N 2.458 117.055 114.554 0.071 0.000 2.918 80 T HA 0.413 4.755 4.350 -0.013 0.000 0.302 80 T C -1.475 173.346 174.700 0.202 0.000 1.045 80 T CA -1.384 60.776 62.100 0.099 0.000 1.114 80 T CB 0.860 69.728 68.868 0.001 0.000 0.965 80 T HN 0.472 nan 8.240 nan 0.000 0.540 81 P HA 0.167 nan 4.420 nan 0.000 0.236 81 P C 0.245 177.382 177.300 -0.271 0.000 1.177 81 P CA 0.244 63.185 63.100 -0.265 0.000 0.773 81 P CB 0.156 31.628 31.700 -0.380 0.000 0.878 82 I N 0.464 120.950 120.570 -0.141 0.000 2.268 82 I HA 0.323 4.485 4.170 -0.013 0.000 0.290 82 I C 0.399 176.535 176.117 0.032 0.000 1.125 82 I CA -0.082 61.181 61.300 -0.061 0.000 1.236 82 I CB -0.465 37.425 38.000 -0.185 0.000 1.469 82 I HN -0.084 nan 8.210 nan 0.000 0.512 83 S N 5.163 120.761 115.700 -0.170 0.000 2.578 83 S HA 0.432 4.894 4.470 -0.013 0.000 0.272 83 S C -0.877 173.182 174.600 -0.901 0.000 1.145 83 S CA -0.571 57.348 58.200 -0.469 0.000 0.835 83 S CB 1.056 64.142 63.200 -0.191 0.000 1.104 83 S HN 0.208 nan 8.310 nan 0.000 0.458 84 F N 3.156 122.398 119.950 -1.181 0.000 2.595 84 F HA 0.210 4.729 4.527 -0.014 0.000 0.359 84 F C 1.631 177.265 175.800 -0.277 0.000 1.147 84 F CA 0.825 58.469 58.000 -0.594 0.000 1.341 84 F CB 0.801 39.663 39.000 -0.229 0.000 1.104 84 F HN 0.417 nan 8.300 nan 0.000 0.603 85 V N 6.280 125.564 119.914 -1.049 0.000 2.392 85 V HA -0.269 3.843 4.120 -0.013 0.000 0.249 85 V C 2.116 177.953 176.094 -0.430 0.000 1.059 85 V CA 2.415 64.303 62.300 -0.686 0.000 1.051 85 V CB -0.973 30.378 31.823 -0.788 0.000 0.658 85 V HN 0.999 nan 8.190 nan 0.000 0.455 86 A N -0.648 121.902 122.820 -0.450 0.000 1.986 86 A HA -0.267 4.045 4.320 -0.013 0.000 0.220 86 A C 2.297 179.863 177.584 -0.031 0.000 1.171 86 A CA 2.693 54.660 52.037 -0.115 0.000 0.640 86 A CB -1.238 17.804 19.000 0.071 0.000 0.811 86 A HN 0.605 nan 8.150 nan 0.000 0.451 87 T N -0.069 114.460 114.554 -0.041 0.000 2.737 87 T HA -0.077 4.265 4.350 -0.013 0.000 0.269 87 T C 2.035 176.808 174.700 0.121 0.000 1.040 87 T CA 1.835 63.948 62.100 0.021 0.000 1.142 87 T CB -0.289 68.561 68.868 -0.030 0.000 0.861 87 T HN 0.659 nan 8.240 nan 0.000 0.456 88 A N 1.368 124.242 122.820 0.089 0.000 1.956 88 A HA 0.086 4.398 4.320 -0.013 0.000 0.212 88 A C 2.183 179.916 177.584 0.247 0.000 1.188 88 A CA 0.444 52.590 52.037 0.181 0.000 0.675 88 A CB -0.334 18.827 19.000 0.267 0.000 0.845 88 A HN 0.294 nan 8.150 nan 0.000 0.455 89 N N 0.077 118.897 118.700 0.200 0.000 2.137 89 N HA -0.159 4.573 4.740 -0.013 0.000 0.190 89 N C 1.438 177.027 175.510 0.132 0.000 1.017 89 N CA 1.568 54.713 53.050 0.158 0.000 0.859 89 N CB -0.343 38.175 38.487 0.052 0.000 1.002 89 N HN 0.289 nan 8.380 nan 0.000 0.428 90 M N 0.067 119.767 119.600 0.165 0.000 2.319 90 M HA 0.083 4.555 4.480 -0.013 0.000 0.265 90 M C 1.978 178.463 176.300 0.308 0.000 1.068 90 M CA 0.549 55.996 55.300 0.244 0.000 1.118 90 M CB -0.861 31.868 32.600 0.216 0.000 1.395 90 M HN 0.103 nan 8.290 nan 0.000 0.435 91 L N -0.634 120.670 121.223 0.135 0.000 2.027 91 L HA -0.186 4.146 4.340 -0.013 0.000 0.206 91 L C 2.303 179.210 176.870 0.062 0.000 1.074 91 L CA 0.892 55.666 54.840 -0.110 0.000 0.745 91 L CB -0.699 41.226 42.059 -0.223 0.000 0.898 91 L HN 0.236 nan 8.230 nan 0.000 0.433 92 L N -0.733 120.544 121.223 0.089 0.000 2.012 92 L HA -0.212 4.120 4.340 -0.013 0.000 0.210 92 L C 2.621 179.511 176.870 0.032 0.000 1.073 92 L CA 1.234 56.116 54.840 0.071 0.000 0.748 92 L CB -0.819 41.270 42.059 0.050 0.000 0.891 92 L HN 0.293 nan 8.230 nan 0.000 0.431 93 E N 0.255 120.489 120.200 0.056 0.000 2.265 93 E HA -0.127 4.215 4.350 -0.013 0.000 0.196 93 E C 2.091 178.711 176.600 0.033 0.000 0.996 93 E CA 1.027 57.456 56.400 0.048 0.000 0.832 93 E CB -0.060 29.687 29.700 0.079 0.000 0.756 93 E HN 0.407 nan 8.360 nan 0.000 0.491 94 S N -0.947 114.792 115.700 0.066 0.000 2.605 94 S HA 0.216 4.678 4.470 -0.013 0.000 0.217 94 S C 1.334 175.794 174.600 -0.232 0.000 0.958 94 S CA 0.483 58.715 58.200 0.052 0.000 0.919 94 S CB 0.711 64.091 63.200 0.299 0.000 0.780 94 S HN 0.415 nan 8.310 nan 0.000 0.507 95 G N 0.708 109.354 108.800 -0.255 0.000 2.162 95 G HA2 -0.298 3.654 3.960 -0.013 0.000 0.260 95 G HA3 -0.298 3.654 3.960 -0.013 0.000 0.260 95 G C -0.075 174.659 174.900 -0.276 0.000 0.976 95 G CA 0.073 44.889 45.100 -0.473 0.000 0.655 95 G HN 0.524 nan 8.290 nan 0.000 0.533 96 Y N 0.485 120.770 120.300 -0.025 0.000 2.316 96 Y HA 0.578 5.120 4.550 -0.013 0.000 0.324 96 Y C 1.189 177.084 175.900 -0.009 0.000 1.267 96 Y CA 0.183 58.321 58.100 0.064 0.000 1.311 96 Y CB 1.253 39.703 38.460 -0.017 0.000 1.267 96 Y HN 0.027 nan 8.280 nan 0.000 0.516 97 T N 5.028 119.657 114.554 0.125 0.000 2.758 97 T HA 0.295 4.638 4.350 -0.013 0.000 0.285 97 T C -2.728 171.801 174.700 -0.285 0.000 0.981 97 T CA -1.675 60.357 62.100 -0.113 0.000 0.965 97 T CB 1.007 69.829 68.868 -0.078 0.000 0.927 97 T HN 0.271 nan 8.240 nan 0.000 0.448 98 P HA 0.262 nan 4.420 nan 0.000 0.276 98 P C -0.836 175.999 177.300 -0.774 0.000 1.230 98 P CA -0.371 62.338 63.100 -0.652 0.000 0.776 98 P CB 0.797 32.019 31.700 -0.798 0.000 0.888 99 V N 5.439 125.005 119.914 -0.580 0.000 2.293 99 V HA 0.238 4.350 4.120 -0.013 0.000 0.275 99 V C 0.077 175.960 176.094 -0.353 0.000 1.021 99 V CA -0.463 61.599 62.300 -0.398 0.000 0.815 99 V CB -0.344 31.350 31.823 -0.215 0.000 1.025 99 V HN 0.364 nan 8.190 nan 0.000 0.448 100 F N 3.968 123.879 119.950 -0.065 0.000 2.494 100 F HA 0.505 5.025 4.527 -0.012 0.000 0.369 100 F C 1.083 176.863 175.800 -0.033 0.000 1.098 100 F CA 0.053 58.037 58.000 -0.027 0.000 1.154 100 F CB 0.612 39.648 39.000 0.060 0.000 1.103 100 F HN 0.552 nan 8.300 nan 0.000 0.549 101 A N 3.097 125.990 122.820 0.122 0.000 2.249 101 A HA 0.711 5.023 4.320 -0.013 0.000 0.281 101 A C 0.588 178.203 177.584 0.053 0.000 1.127 101 A CA -0.057 52.009 52.037 0.048 0.000 0.833 101 A CB -0.056 18.940 19.000 -0.007 0.000 1.140 101 A HN 0.784 nan 8.150 nan 0.000 0.502 102 G N -1.239 107.568 108.800 0.011 0.000 2.451 102 G HA2 0.536 4.488 3.960 -0.013 0.000 0.303 102 G HA3 0.536 4.488 3.960 -0.013 0.000 0.303 102 G C -0.191 174.689 174.900 -0.034 0.000 1.166 102 G CA -0.239 44.861 45.100 -0.001 0.000 0.884 102 G HN 1.144 nan 8.290 nan 0.000 0.514 103 I N -1.956 118.579 120.570 -0.058 0.000 2.648 103 I HA 0.685 4.847 4.170 -0.013 0.000 0.304 103 I C -0.151 175.905 176.117 -0.102 0.000 1.009 103 I CA -1.321 59.905 61.300 -0.123 0.000 1.114 103 I CB 2.075 39.926 38.000 -0.248 0.000 1.293 103 I HN 0.283 nan 8.210 nan 0.000 0.449 104 K N 2.094 122.425 120.400 -0.115 0.000 2.102 104 K HA 0.209 4.521 4.320 -0.013 0.000 0.244 104 K C 0.534 177.092 176.600 -0.071 0.000 1.021 104 K CA -0.163 56.086 56.287 -0.062 0.000 0.913 104 K CB 0.306 32.782 32.500 -0.040 0.000 1.062 104 K HN 0.814 nan 8.250 nan 0.000 0.485 105 N N 0.131 118.854 118.700 0.038 0.000 2.521 105 N HA -0.133 4.599 4.740 -0.013 0.000 0.188 105 N C 0.282 175.917 175.510 0.209 0.000 1.146 105 N CA 0.621 53.770 53.050 0.165 0.000 0.893 105 N CB 0.027 38.625 38.487 0.185 0.000 0.975 105 N HN 0.580 nan 8.380 nan 0.000 0.451 106 D N -1.276 119.169 120.400 0.075 0.000 2.328 106 D HA 0.132 4.764 4.640 -0.013 0.000 0.226 106 D C 1.330 177.618 176.300 -0.021 0.000 1.066 106 D CA 0.342 54.410 54.000 0.112 0.000 0.861 106 D CB -0.451 40.402 40.800 0.089 0.000 0.912 106 D HN 0.312 nan 8.370 nan 0.000 0.521 107 G N -0.048 108.434 108.800 -0.530 0.000 2.225 107 G HA2 -0.295 3.657 3.960 -0.013 0.000 0.254 107 G HA3 -0.295 3.657 3.960 -0.013 0.000 0.254 107 G C 0.286 174.793 174.900 -0.655 0.000 0.988 107 G CA 0.005 44.313 45.100 -1.319 0.000 0.625 107 G HN 0.445 nan 8.290 nan 0.000 0.527 108 N N 0.219 118.764 118.700 -0.257 0.000 2.483 108 N HA 0.457 5.189 4.740 -0.013 0.000 0.269 108 N C 0.491 175.925 175.510 -0.126 0.000 1.209 108 N CA -0.546 52.441 53.050 -0.106 0.000 0.969 108 N CB 0.948 39.431 38.487 -0.007 0.000 1.173 108 N HN 0.383 nan 8.380 nan 0.000 0.475 109 I N 0.963 121.485 120.570 -0.079 0.000 2.741 109 I HA -0.140 4.022 4.170 -0.013 0.000 0.288 109 I C 0.285 176.359 176.117 -0.071 0.000 1.192 109 I CA 0.171 61.428 61.300 -0.071 0.000 1.426 109 I CB 0.294 38.264 38.000 -0.051 0.000 1.367 109 I HN 0.365 nan 8.210 nan 0.000 0.563 110 D N 7.950 128.310 120.400 -0.067 0.000 2.346 110 D HA -0.058 4.574 4.640 -0.013 0.000 0.260 110 D C 1.059 177.318 176.300 -0.069 0.000 1.252 110 D CA -0.120 53.844 54.000 -0.059 0.000 0.895 110 D CB 0.851 41.624 40.800 -0.046 0.000 1.097 110 D HN 0.574 nan 8.370 nan 0.000 0.489 111 E N 4.311 124.464 120.200 -0.079 0.000 2.526 111 E HA -0.092 4.250 4.350 -0.013 0.000 0.198 111 E C 0.756 177.299 176.600 -0.095 0.000 1.091 111 E CA 0.361 56.698 56.400 -0.106 0.000 0.880 111 E CB -0.080 29.546 29.700 -0.123 0.000 0.873 111 E HN 0.582 nan 8.360 nan 0.000 0.527 112 L N 0.071 121.252 121.223 -0.070 0.000 2.433 112 L HA 0.269 4.601 4.340 -0.013 0.000 0.200 112 L C 2.182 179.018 176.870 -0.057 0.000 1.059 112 L CA 0.582 55.386 54.840 -0.061 0.000 0.835 112 L CB -0.363 41.671 42.059 -0.042 0.000 1.076 112 L HN 0.030 nan 8.230 nan 0.000 0.481 113 A N 0.180 122.972 122.820 -0.047 0.000 2.142 113 A HA 0.047 4.359 4.320 -0.013 0.000 0.208 113 A C 1.797 179.350 177.584 -0.052 0.000 1.344 113 A CA 0.805 52.818 52.037 -0.041 0.000 1.045 113 A CB -0.832 18.151 19.000 -0.028 0.000 0.784 113 A HN 0.404 nan 8.150 nan 0.000 0.509 114 L N -2.500 118.678 121.223 -0.075 0.000 2.425 114 L HA 0.075 4.407 4.340 -0.013 0.000 0.215 114 L C 2.301 179.108 176.870 -0.104 0.000 1.065 114 L CA 0.759 55.542 54.840 -0.095 0.000 0.842 114 L CB -0.148 41.834 42.059 -0.128 0.000 1.033 114 L HN 0.496 nan 8.230 nan 0.000 0.474 115 E N 1.016 121.152 120.200 -0.107 0.000 2.072 115 E HA -0.201 4.141 4.350 -0.013 0.000 0.191 115 E C 1.972 178.552 176.600 -0.033 0.000 0.985 115 E CA 1.075 57.416 56.400 -0.098 0.000 0.801 115 E CB 0.225 29.874 29.700 -0.086 0.000 0.750 115 E HN 0.218 nan 8.360 nan 0.000 0.452 116 K N -0.113 120.270 120.400 -0.029 0.000 2.173 116 K HA -0.190 4.122 4.320 -0.013 0.000 0.207 116 K C 1.832 178.426 176.600 -0.011 0.000 1.046 116 K CA 1.203 57.482 56.287 -0.014 0.000 0.929 116 K CB -0.110 32.380 32.500 -0.017 0.000 0.720 116 K HN 0.280 nan 8.250 nan 0.000 0.453 117 L N 0.496 121.706 121.223 -0.023 0.000 2.554 117 L HA 0.162 4.494 4.340 -0.013 0.000 0.225 117 L C 0.571 177.432 176.870 -0.016 0.000 1.104 117 L CA -0.254 54.571 54.840 -0.026 0.000 0.866 117 L CB 0.237 42.271 42.059 -0.042 0.000 1.047 117 L HN 0.039 nan 8.230 nan 0.000 0.468 118 I N 1.906 122.479 120.570 0.005 0.000 2.379 118 I HA 0.031 4.193 4.170 -0.013 0.000 0.290 118 I C 0.197 176.352 176.117 0.064 0.000 1.063 118 I CA -0.206 61.123 61.300 0.049 0.000 1.351 118 I CB 0.269 38.348 38.000 0.132 0.000 1.410 118 I HN 0.295 nan 8.210 nan 0.000 0.505 119 N N 4.571 123.290 118.700 0.032 0.000 3.357 119 N HA 0.179 4.911 4.740 -0.013 0.000 0.359 119 N C 0.568 176.082 175.510 0.007 0.000 1.477 119 N CA -0.520 52.539 53.050 0.015 0.000 0.645 119 N CB 0.205 38.693 38.487 0.002 0.000 1.703 119 N HN 0.416 nan 8.380 nan 0.000 0.597 120 E N -0.869 119.328 120.200 -0.006 0.000 2.230 120 E HA 0.043 4.385 4.350 -0.013 0.000 0.192 120 E C 0.624 177.217 176.600 -0.012 0.000 0.987 120 E CA 0.339 56.730 56.400 -0.014 0.000 0.841 120 E CB 0.218 29.906 29.700 -0.019 0.000 0.783 120 E HN 0.427 nan 8.360 nan 0.000 0.481 121 R N 0.327 120.822 120.500 -0.009 0.000 2.388 121 R HA 0.152 4.484 4.340 -0.013 0.000 0.247 121 R C 0.108 176.415 176.300 0.012 0.000 0.931 121 R CA 0.059 56.153 56.100 -0.009 0.000 1.082 121 R CB -0.084 30.209 30.300 -0.013 0.000 1.135 121 R HN -0.136 nan 8.270 nan 0.000 0.525 122 T N 2.007 116.571 114.554 0.017 0.000 2.832 122 T HA 0.156 4.498 4.350 -0.013 0.000 0.296 122 T C 0.747 175.478 174.700 0.051 0.000 0.968 122 T CA -0.102 62.014 62.100 0.026 0.000 1.107 122 T CB 1.994 70.873 68.868 0.017 0.000 0.916 122 T HN 0.045 nan 8.240 nan 0.000 0.517 123 K N 1.891 122.337 120.400 0.075 0.000 2.367 123 K HA 0.578 4.890 4.320 -0.013 0.000 0.198 123 K C 0.192 176.853 176.600 0.102 0.000 1.132 123 K CA 0.225 56.589 56.287 0.129 0.000 0.941 123 K CB 0.661 33.318 32.500 0.263 0.000 1.052 123 K HN 0.698 nan 8.250 nan 0.000 0.507 124 A N 0.214 123.029 122.820 -0.009 0.000 2.612 124 A HA 0.600 4.912 4.320 -0.013 0.000 0.293 124 A C -1.603 175.908 177.584 -0.122 0.000 1.075 124 A CA -0.788 51.195 52.037 -0.090 0.000 0.680 124 A CB 0.987 19.814 19.000 -0.288 0.000 1.279 124 A HN 0.022 nan 8.150 nan 0.000 0.411 125 I N 1.515 122.033 120.570 -0.085 0.000 2.378 125 I HA 0.416 4.578 4.170 -0.013 0.000 0.291 125 I C -0.573 175.531 176.117 -0.020 0.000 0.992 125 I CA -0.626 60.633 61.300 -0.069 0.000 1.154 125 I CB 1.212 39.168 38.000 -0.073 0.000 1.315 125 I HN 0.276 nan 8.210 nan 0.000 0.448 126 V N 5.863 125.738 119.914 -0.065 0.000 2.293 126 V HA 0.239 4.351 4.120 -0.013 0.000 0.275 126 V C 0.530 176.623 176.094 -0.002 0.000 1.021 126 V CA -0.495 61.780 62.300 -0.041 0.000 0.815 126 V CB 1.219 32.994 31.823 -0.081 0.000 1.025 126 V HN 0.897 nan 8.190 nan 0.000 0.448 127 S N 4.643 120.385 115.700 0.071 0.000 2.610 127 S HA 0.732 5.194 4.470 -0.013 0.000 0.273 127 S C -0.524 174.074 174.600 -0.002 0.000 1.274 127 S CA -0.644 57.589 58.200 0.056 0.000 1.023 127 S CB 1.954 65.238 63.200 0.140 0.000 0.962 127 S HN 0.326 nan 8.310 nan 0.000 0.523 128 V N 2.276 122.187 119.914 -0.005 0.000 2.448 128 V HA 0.322 4.434 4.120 -0.013 0.000 0.295 128 V C -0.734 175.378 176.094 0.030 0.000 1.025 128 V CA -0.832 61.451 62.300 -0.029 0.000 0.859 128 V CB 1.734 33.543 31.823 -0.025 0.000 0.988 128 V HN 0.924 nan 8.190 nan 0.000 0.431 129 D N 4.015 124.419 120.400 0.006 0.000 2.435 129 D HA 0.103 4.735 4.640 -0.013 0.000 0.230 129 D C -0.337 176.071 176.300 0.179 0.000 1.215 129 D CA 0.127 54.181 54.000 0.090 0.000 0.947 129 D CB 0.444 41.293 40.800 0.081 0.000 1.048 129 D HN 0.544 nan 8.370 nan 0.000 0.512 130 Y N 1.587 121.964 120.300 0.128 0.000 2.496 130 Y HA 0.241 4.783 4.550 -0.014 0.000 0.334 130 Y C 1.175 177.239 175.900 0.273 0.000 1.080 130 Y CA 0.038 58.277 58.100 0.233 0.000 1.355 130 Y CB 0.562 39.105 38.460 0.137 0.000 1.193 130 Y HN 0.580 nan 8.280 nan 0.000 0.523 131 A N 3.821 126.492 122.820 -0.249 0.000 2.979 131 A HA -0.179 4.134 4.320 -0.013 0.000 0.260 131 A C 1.706 179.355 177.584 0.109 0.000 1.282 131 A CA 1.353 53.274 52.037 -0.194 0.000 0.971 131 A CB -2.316 16.517 19.000 -0.278 0.000 1.124 131 A HN 2.353 nan 8.150 nan 0.000 0.826 132 G N -1.748 107.184 108.800 0.220 0.000 2.213 132 G HA2 -0.243 3.709 3.960 -0.013 0.000 0.236 132 G HA3 -0.243 3.709 3.960 -0.013 0.000 0.236 132 G C 0.102 175.125 174.900 0.205 0.000 0.991 132 G CA 1.186 46.428 45.100 0.235 0.000 0.629 132 G HN 1.487 nan 8.290 nan 0.000 0.517 133 K N 1.649 122.162 120.400 0.189 0.000 2.379 133 K HA 0.451 4.763 4.320 -0.013 0.000 0.284 133 K C 0.686 177.392 176.600 0.177 0.000 1.044 133 K CA 0.394 56.789 56.287 0.179 0.000 0.974 133 K CB 0.439 33.045 32.500 0.176 0.000 0.962 133 K HN 0.183 nan 8.250 nan 0.000 0.474 134 S N 3.498 119.309 115.700 0.186 0.000 2.549 134 S HA 0.099 4.561 4.470 -0.013 0.000 0.279 134 S C 0.356 175.026 174.600 0.117 0.000 1.321 134 S CA -0.886 57.418 58.200 0.172 0.000 1.054 134 S CB 0.278 63.627 63.200 0.248 0.000 0.899 134 S HN 0.427 nan 8.310 nan 0.000 0.497 135 V N 3.160 123.103 119.914 0.048 0.000 3.566 135 V HA 0.380 4.492 4.120 -0.013 0.000 0.301 135 V C 0.592 176.618 176.094 -0.112 0.000 1.105 135 V CA -0.416 61.877 62.300 -0.011 0.000 1.142 135 V CB 0.196 32.006 31.823 -0.021 0.000 1.107 135 V HN 0.792 nan 8.190 nan 0.000 0.481 136 E N 1.238 121.372 120.200 -0.110 0.000 1.842 136 E HA 0.154 4.496 4.350 -0.013 0.000 0.278 136 E C 1.132 177.508 176.600 -0.374 0.000 1.171 136 E CA 0.032 56.350 56.400 -0.137 0.000 1.127 136 E CB 0.447 30.121 29.700 -0.044 0.000 1.100 136 E HN 0.640 nan 8.360 nan 0.000 0.456 137 V N 1.910 121.322 119.914 -0.836 0.000 2.231 137 V HA -0.318 3.794 4.120 -0.013 0.000 0.248 137 V C 2.343 178.128 176.094 -0.515 0.000 1.054 137 V CA 2.120 63.937 62.300 -0.804 0.000 1.015 137 V CB -0.307 30.685 31.823 -1.385 0.000 0.638 137 V HN 0.588 nan 8.190 nan 0.000 0.444 138 E N -0.318 119.654 120.200 -0.380 0.000 2.171 138 E HA -0.264 4.078 4.350 -0.013 0.000 0.197 138 E C 2.356 178.876 176.600 -0.133 0.000 0.997 138 E CA 1.561 57.888 56.400 -0.122 0.000 0.810 138 E CB -0.158 29.579 29.700 0.063 0.000 0.738 138 E HN 0.592 nan 8.360 nan 0.000 0.467 139 S N -0.838 114.770 115.700 -0.154 0.000 2.436 139 S HA -0.043 4.419 4.470 -0.013 0.000 0.228 139 S C 1.834 176.292 174.600 -0.237 0.000 1.014 139 S CA 0.739 58.847 58.200 -0.153 0.000 0.950 139 S CB 0.268 63.399 63.200 -0.115 0.000 0.784 139 S HN 0.144 nan 8.310 nan 0.000 0.504 140 V N 1.397 121.091 119.914 -0.367 0.000 2.725 140 V HA 0.007 4.119 4.120 -0.013 0.000 0.247 140 V C 2.507 178.270 176.094 -0.552 0.000 1.058 140 V CA 1.257 63.231 62.300 -0.543 0.000 1.080 140 V CB -0.666 30.650 31.823 -0.846 0.000 0.713 140 V HN 0.480 nan 8.190 nan 0.000 0.465 141 Q N 0.098 119.640 119.800 -0.430 0.000 2.181 141 Q HA -0.232 4.100 4.340 -0.013 0.000 0.205 141 Q C 2.207 178.135 176.000 -0.120 0.000 0.980 141 Q CA 1.561 57.245 55.803 -0.197 0.000 0.862 141 Q CB -0.128 28.576 28.738 -0.057 0.000 0.905 141 Q HN 0.604 nan 8.270 nan 0.000 0.429 142 K N 0.163 120.483 120.400 -0.133 0.000 2.044 142 K HA -0.072 4.240 4.320 -0.013 0.000 0.204 142 K C 1.917 178.457 176.600 -0.100 0.000 1.049 142 K CA 0.593 56.829 56.287 -0.084 0.000 0.945 142 K CB -0.100 32.356 32.500 -0.073 0.000 0.724 142 K HN 0.051 nan 8.250 nan 0.000 0.440 143 L N 0.807 121.929 121.223 -0.168 0.000 2.265 143 L HA -0.158 4.174 4.340 -0.013 0.000 0.215 143 L C 1.747 178.495 176.870 -0.203 0.000 1.117 143 L CA 1.476 56.179 54.840 -0.228 0.000 0.782 143 L CB -0.143 41.751 42.059 -0.275 0.000 0.914 143 L HN 0.205 nan 8.230 nan 0.000 0.441 144 C N -1.265 117.948 119.300 -0.144 0.000 2.524 144 C HA -0.016 4.436 4.460 -0.013 0.000 0.284 144 C C 2.668 177.666 174.990 0.013 0.000 1.346 144 C CA 0.280 59.260 59.018 -0.065 0.000 1.739 144 C CB -0.369 27.333 27.740 -0.063 0.000 2.119 144 C HN 0.527 nan 8.230 nan 0.000 0.501 145 K N 1.472 121.877 120.400 0.009 0.000 2.103 145 K HA -0.209 4.103 4.320 -0.013 0.000 0.207 145 K C 2.113 178.748 176.600 0.058 0.000 1.048 145 K CA 1.442 57.751 56.287 0.036 0.000 0.930 145 K CB -0.204 32.311 32.500 0.026 0.000 0.716 145 K HN 0.412 nan 8.250 nan 0.000 0.444 146 K N -0.371 120.074 120.400 0.074 0.000 2.001 146 K HA -0.141 4.171 4.320 -0.013 0.000 0.208 146 K C 1.250 178.000 176.600 0.250 0.000 1.048 146 K CA 1.462 57.843 56.287 0.158 0.000 0.932 146 K CB -0.017 32.599 32.500 0.194 0.000 0.715 146 K HN 0.247 nan 8.250 nan 0.000 0.437 147 H N -0.116 118.943 119.070 -0.018 0.000 2.524 147 H HA 0.241 4.790 4.556 -0.013 0.000 0.280 147 H C -0.274 175.052 175.328 -0.004 0.000 1.018 147 H CA -0.093 55.946 56.048 -0.015 0.000 1.165 147 H CB 0.360 30.108 29.762 -0.023 0.000 1.411 147 H HN 0.091 nan 8.280 nan 0.000 0.569 148 S N 0.545 116.309 115.700 0.107 0.000 3.631 148 S HA -0.157 4.305 4.470 -0.013 0.000 0.366 148 S C 0.010 174.659 174.600 0.081 0.000 0.993 148 S CA 0.198 58.441 58.200 0.072 0.000 1.167 148 S CB -1.651 61.575 63.200 0.043 0.000 0.909 148 S HN 0.352 nan 8.310 nan 0.000 0.478 149 L N 0.329 121.602 121.223 0.084 0.000 2.322 149 L HA 0.564 4.896 4.340 -0.013 0.000 0.269 149 L C 0.647 177.577 176.870 0.100 0.000 1.012 149 L CA -0.809 54.081 54.840 0.084 0.000 0.815 149 L CB 1.632 43.721 42.059 0.049 0.000 1.295 149 L HN 0.086 nan 8.230 nan 0.000 0.438 150 S N 1.248 117.023 115.700 0.124 0.000 2.523 150 S HA 0.290 4.752 4.470 -0.013 0.000 0.275 150 S C -0.587 174.060 174.600 0.079 0.000 1.281 150 S CA -0.357 57.912 58.200 0.115 0.000 1.050 150 S CB 0.232 63.531 63.200 0.166 0.000 0.937 150 S HN 0.385 nan 8.310 nan 0.000 0.492 151 F N 5.385 125.286 119.950 -0.082 0.000 2.404 151 F HA 0.486 5.005 4.527 -0.013 0.000 0.358 151 F C -0.903 174.808 175.800 -0.148 0.000 1.120 151 F CA -1.033 56.900 58.000 -0.112 0.000 1.144 151 F CB 0.208 39.165 39.000 -0.071 0.000 1.133 151 F HN 0.359 nan 8.300 nan 0.000 0.495 152 L N 5.989 127.113 121.223 -0.165 0.000 2.333 152 L HA 0.346 4.678 4.340 -0.013 0.000 0.280 152 L C -0.227 176.409 176.870 -0.389 0.000 1.004 152 L CA -0.754 53.857 54.840 -0.381 0.000 0.820 152 L CB 1.822 43.676 42.059 -0.342 0.000 1.247 152 L HN 0.468 nan 8.230 nan 0.000 0.416 153 S N 1.368 116.747 115.700 -0.535 0.000 2.438 153 S HA 0.192 4.654 4.470 -0.013 0.000 0.316 153 S C -0.578 173.808 174.600 -0.357 0.000 1.084 153 S CA -0.604 57.348 58.200 -0.414 0.000 1.107 153 S CB 0.693 63.592 63.200 -0.502 0.000 0.981 153 S HN 0.598 nan 8.310 nan 0.000 0.466 154 D N 3.598 123.838 120.400 -0.266 0.000 2.468 154 D HA 0.251 4.884 4.640 -0.013 0.000 0.218 154 D C -0.151 175.962 176.300 -0.311 0.000 1.155 154 D CA -0.188 53.631 54.000 -0.302 0.000 0.924 154 D CB 0.280 40.943 40.800 -0.229 0.000 1.029 154 D HN 0.321 nan 8.370 nan 0.000 0.515 155 S N 1.596 117.033 115.700 -0.438 0.000 2.526 155 S HA 0.047 4.509 4.470 -0.013 0.000 0.247 155 S C 1.808 176.221 174.600 -0.312 0.000 1.076 155 S CA -0.474 57.493 58.200 -0.389 0.000 1.105 155 S CB 0.305 63.153 63.200 -0.586 0.000 0.793 155 S HN 0.351 nan 8.310 nan 0.000 0.458 156 S N 2.107 117.615 115.700 -0.319 0.000 2.378 156 S HA -0.225 4.237 4.470 -0.013 0.000 0.229 156 S C 1.330 175.910 174.600 -0.034 0.000 1.052 156 S CA 1.643 59.708 58.200 -0.225 0.000 1.084 156 S CB -0.312 62.695 63.200 -0.321 0.000 0.950 156 S HN 0.776 nan 8.310 nan 0.000 0.440 157 H N -0.941 118.087 119.070 -0.069 0.000 2.539 157 H HA 0.407 4.956 4.556 -0.013 0.000 0.267 157 H C 1.279 176.655 175.328 0.081 0.000 0.982 157 H CA 0.324 56.297 56.048 -0.125 0.000 1.146 157 H CB 0.191 29.917 29.762 -0.059 0.000 1.382 157 H HN 0.370 nan 8.280 nan 0.000 0.577 158 A N 1.007 124.002 122.820 0.292 0.000 2.535 158 A HA 0.161 4.473 4.320 -0.013 0.000 0.273 158 A C 0.190 178.038 177.584 0.439 0.000 1.267 158 A CA -0.432 51.804 52.037 0.331 0.000 0.940 158 A CB -0.100 19.055 19.000 0.259 0.000 1.101 158 A HN 0.209 nan 8.150 nan 0.000 0.521 159 L N 0.892 122.372 121.223 0.427 0.000 2.562 159 L HA 0.446 4.778 4.340 -0.013 0.000 0.271 159 L C 1.185 178.208 176.870 0.256 0.000 1.167 159 L CA 1.969 56.922 54.840 0.188 0.000 0.917 159 L CB -0.011 42.067 42.059 0.032 0.000 1.187 159 L HN 0.721 nan 8.230 nan 0.000 0.482 160 G N 2.073 111.057 108.800 0.307 0.000 2.307 160 G HA2 -0.237 3.715 3.960 -0.013 0.000 0.210 160 G HA3 -0.237 3.715 3.960 -0.013 0.000 0.210 160 G C 0.487 175.515 174.900 0.214 0.000 1.005 160 G CA 0.046 45.333 45.100 0.312 0.000 0.634 160 G HN 0.760 nan 8.290 nan 0.000 0.496 161 S N 1.055 116.899 115.700 0.240 0.000 2.576 161 S HA 0.514 4.976 4.470 -0.013 0.000 0.272 161 S C 0.147 174.881 174.600 0.224 0.000 1.352 161 S CA 0.327 58.663 58.200 0.228 0.000 1.021 161 S CB 1.337 64.689 63.200 0.253 0.000 0.887 161 S HN 0.547 nan 8.310 nan 0.000 0.542 162 E N -0.136 120.198 120.200 0.223 0.000 2.369 162 E HA 0.439 4.781 4.350 -0.013 0.000 0.270 162 E C -1.732 175.062 176.600 0.323 0.000 0.909 162 E CA -0.639 55.910 56.400 0.248 0.000 0.775 162 E CB 2.137 31.929 29.700 0.153 0.000 1.270 162 E HN 0.628 nan 8.360 nan 0.000 0.445 163 Y N 1.316 121.752 120.300 0.227 0.000 2.346 163 Y HA 0.120 4.661 4.550 -0.013 0.000 0.332 163 Y C -0.777 175.164 175.900 0.069 0.000 0.985 163 Y CA -0.432 57.719 58.100 0.086 0.000 1.112 163 Y CB 1.155 39.555 38.460 -0.101 0.000 1.170 163 Y HN 0.584 nan 8.280 nan 0.000 0.447 164 Q N 5.170 124.728 119.800 -0.404 0.000 2.443 164 Q HA -0.369 3.963 4.340 -0.013 0.000 0.337 164 Q C -0.041 175.934 176.000 -0.041 0.000 1.401 164 Q CA 1.253 56.892 55.803 -0.273 0.000 0.943 164 Q CB -1.436 27.085 28.738 -0.361 0.000 1.177 164 Q HN 1.010 nan 8.270 nan 0.000 0.394 165 N N -1.433 117.268 118.700 0.003 0.000 2.708 165 N HA -0.231 4.501 4.740 -0.013 0.000 0.251 165 N C -1.025 174.535 175.510 0.084 0.000 1.123 165 N CA 1.446 54.520 53.050 0.040 0.000 0.739 165 N CB -0.414 38.081 38.487 0.014 0.000 1.113 165 N HN 0.442 nan 8.380 nan 0.000 0.561 166 K N 0.744 121.250 120.400 0.178 0.000 2.345 166 K HA 0.294 4.606 4.320 -0.013 0.000 0.255 166 K C -0.302 176.443 176.600 0.242 0.000 0.934 166 K CA -0.960 55.456 56.287 0.215 0.000 0.801 166 K CB 1.521 34.230 32.500 0.348 0.000 1.137 166 K HN -0.057 nan 8.250 nan 0.000 0.424 167 K N 1.837 122.261 120.400 0.039 0.000 2.511 167 K HA 0.012 4.324 4.320 -0.013 0.000 0.280 167 K C 0.130 176.708 176.600 -0.037 0.000 1.008 167 K CA 0.007 56.288 56.287 -0.011 0.000 1.050 167 K CB 0.368 32.762 32.500 -0.176 0.000 0.889 167 K HN 0.322 nan 8.250 nan 0.000 0.484 168 V N 2.497 122.520 119.914 0.181 0.000 2.617 168 V HA 0.108 4.220 4.120 -0.013 0.000 0.304 168 V C 1.513 177.704 176.094 0.163 0.000 1.040 168 V CA 1.606 64.045 62.300 0.230 0.000 1.149 168 V CB 0.574 32.617 31.823 0.367 0.000 0.914 168 V HN 1.141 nan 8.190 nan 0.000 0.487 169 G N 4.046 112.824 108.800 -0.037 0.000 3.819 169 G HA2 -0.021 3.931 3.960 -0.013 0.000 0.210 169 G HA3 -0.021 3.931 3.960 -0.013 0.000 0.210 169 G C 0.746 175.568 174.900 -0.131 0.000 1.018 169 G CA 0.023 45.175 45.100 0.087 0.000 0.882 169 G HN 1.157 nan 8.290 nan 0.000 0.377 170 G N 0.135 108.713 108.800 -0.369 0.000 4.291 170 G HA2 0.536 4.488 3.960 -0.013 0.000 0.304 170 G HA3 0.536 4.488 3.960 -0.013 0.000 0.304 170 G C 0.511 175.245 174.900 -0.277 0.000 1.264 170 G CA -0.084 44.846 45.100 -0.284 0.000 1.039 170 G HN 0.335 nan 8.290 nan 0.000 0.578 171 F N 0.382 120.321 119.950 -0.018 0.000 2.602 171 F HA 0.427 4.946 4.527 -0.013 0.000 0.284 171 F C 1.837 177.625 175.800 -0.020 0.000 1.111 171 F CA -0.048 57.966 58.000 0.023 0.000 1.405 171 F CB 0.518 39.553 39.000 0.059 0.000 1.121 171 F HN 0.238 nan 8.300 nan 0.000 0.603 172 A N 0.474 123.204 122.820 -0.150 0.000 2.239 172 A HA 0.358 4.670 4.320 -0.013 0.000 0.303 172 A C 0.945 178.407 177.584 -0.203 0.000 1.114 172 A CA -0.441 51.274 52.037 -0.538 0.000 0.871 172 A CB 0.288 18.603 19.000 -1.142 0.000 1.201 172 A HN 0.250 nan 8.150 nan 0.000 0.506 173 L N -0.234 120.888 121.223 -0.168 0.000 2.012 173 L HA 0.198 4.530 4.340 -0.013 0.000 0.210 173 L C 0.813 177.638 176.870 -0.074 0.000 1.073 173 L CA 2.649 57.458 54.840 -0.052 0.000 0.748 173 L CB -0.502 41.554 42.059 -0.005 0.000 0.891 173 L HN 0.979 nan 8.230 nan 0.000 0.431 174 A N -2.094 120.626 122.820 -0.166 0.000 2.594 174 A HA 0.748 5.060 4.320 -0.013 0.000 0.295 174 A C -0.743 176.683 177.584 -0.263 0.000 1.071 174 A CA -0.352 51.598 52.037 -0.146 0.000 0.685 174 A CB 1.253 20.200 19.000 -0.089 0.000 1.285 174 A HN 0.066 nan 8.150 nan 0.000 0.405 175 S N -0.189 115.365 115.700 -0.243 0.000 2.526 175 S HA 0.684 5.147 4.470 -0.013 0.000 0.293 175 S C -0.808 173.524 174.600 -0.447 0.000 1.092 175 S CA -0.563 57.398 58.200 -0.398 0.000 0.980 175 S CB 1.783 64.722 63.200 -0.436 0.000 1.048 175 S HN 0.775 nan 8.310 nan 0.000 0.483 176 V N 3.294 122.859 119.914 -0.583 0.000 2.459 176 V HA 0.579 4.691 4.120 -0.013 0.000 0.295 176 V C -1.166 174.504 176.094 -0.707 0.000 1.029 176 V CA -0.435 61.558 62.300 -0.511 0.000 0.874 176 V CB 0.820 32.378 31.823 -0.440 0.000 0.985 176 V HN 0.796 nan 8.190 nan 0.000 0.438 177 F N 1.991 121.787 119.950 -0.255 0.000 2.538 177 F HA 0.638 5.157 4.527 -0.014 0.000 0.325 177 F C 0.496 175.983 175.800 -0.522 0.000 1.066 177 F CA -0.522 57.294 58.000 -0.307 0.000 0.946 177 F CB 2.174 41.038 39.000 -0.227 0.000 1.199 177 F HN 0.403 nan 8.300 nan 0.000 0.473 178 S N 1.269 116.828 115.700 -0.236 0.000 2.501 178 S HA 0.584 5.046 4.470 -0.013 0.000 0.301 178 S C -0.542 173.919 174.600 -0.232 0.000 1.096 178 S CA -0.476 57.546 58.200 -0.297 0.000 1.063 178 S CB 0.358 63.494 63.200 -0.107 0.000 1.042 178 S HN 0.534 nan 8.310 nan 0.000 0.494 179 F N 2.973 123.012 119.950 0.148 0.000 2.791 179 F HA 0.276 4.794 4.527 -0.013 0.000 0.308 179 F C 1.056 176.922 175.800 0.110 0.000 1.138 179 F CA -0.846 57.233 58.000 0.132 0.000 1.294 179 F CB 0.119 39.218 39.000 0.165 0.000 0.975 179 F HN 0.633 nan 8.300 nan 0.000 0.512 180 H N 1.314 120.462 119.070 0.130 0.000 2.929 180 H HA 0.051 4.599 4.556 -0.014 0.000 0.358 180 H C 1.380 176.752 175.328 0.073 0.000 1.111 180 H CA 0.669 56.762 56.048 0.075 0.000 1.409 180 H CB 1.320 31.091 29.762 0.015 0.000 1.373 180 H HN 0.396 nan 8.280 nan 0.000 0.610 181 A N 4.997 127.430 122.820 -0.644 0.000 2.001 181 A HA -0.247 4.065 4.320 -0.013 0.000 0.224 181 A C 2.224 179.700 177.584 -0.179 0.000 1.203 181 A CA 2.375 54.170 52.037 -0.404 0.000 0.667 181 A CB -0.906 17.799 19.000 -0.491 0.000 0.823 181 A HN 0.796 nan 8.150 nan 0.000 0.473 182 I N -5.313 115.228 120.570 -0.049 0.000 3.974 182 I HA 0.278 4.440 4.170 -0.013 0.000 0.334 182 I C -0.173 176.057 176.117 0.188 0.000 1.437 182 I CA -0.559 60.767 61.300 0.043 0.000 1.113 182 I CB 0.156 38.140 38.000 -0.026 0.000 1.063 182 I HN -0.129 nan 8.210 nan 0.000 0.400 183 K N 2.005 122.515 120.400 0.183 0.000 2.098 183 K HA 0.399 4.711 4.320 -0.013 0.000 0.244 183 K C -1.548 175.160 176.600 0.181 0.000 1.014 183 K CA -1.883 54.495 56.287 0.153 0.000 0.917 183 K CB 0.562 33.130 32.500 0.113 0.000 1.072 183 K HN -0.225 nan 8.250 nan 0.000 0.477 184 P HA -0.188 nan 4.420 nan 0.000 0.218 184 P C 0.263 177.641 177.300 0.131 0.000 1.154 184 P CA 1.537 64.744 63.100 0.178 0.000 0.872 184 P CB 0.001 31.813 31.700 0.187 0.000 0.790 185 I N -7.279 113.377 120.570 0.142 0.000 2.934 185 I HA 0.680 4.842 4.170 -0.013 0.000 0.306 185 I C -0.613 175.579 176.117 0.124 0.000 1.110 185 I CA -0.871 60.472 61.300 0.072 0.000 1.019 185 I CB 2.616 40.597 38.000 -0.031 0.000 1.227 185 I HN -0.404 nan 8.210 nan 0.000 0.434 186 T N 0.970 115.544 114.554 0.034 0.000 2.907 186 T HA 0.557 4.899 4.350 -0.013 0.000 0.292 186 T C 0.198 174.885 174.700 -0.022 0.000 1.043 186 T CA 0.074 62.209 62.100 0.058 0.000 1.003 186 T CB 1.442 70.311 68.868 0.001 0.000 1.084 186 T HN 0.933 nan 8.240 nan 0.000 0.483 187 T N 0.862 115.451 114.554 0.058 0.000 3.296 187 T HA 0.587 4.929 4.350 -0.013 0.000 0.285 187 T C 1.379 176.093 174.700 0.024 0.000 1.014 187 T CA 0.688 62.788 62.100 0.000 0.000 0.920 187 T CB -0.304 68.596 68.868 0.054 0.000 1.143 187 T HN 1.416 nan 8.240 nan 0.000 0.522 188 A N 1.028 123.844 122.820 -0.007 0.000 1.344 188 A HA -0.199 4.113 4.320 -0.013 0.000 0.222 188 A C 0.254 177.818 177.584 -0.034 0.000 0.391 188 A CA 1.241 53.250 52.037 -0.047 0.000 1.096 188 A CB -1.545 17.435 19.000 -0.033 0.000 1.468 188 A HN 0.585 nan 8.150 nan 0.000 0.722 189 E N 0.230 120.463 120.200 0.054 0.000 2.234 189 E HA 0.567 4.909 4.350 -0.013 0.000 0.266 189 E C -0.036 176.675 176.600 0.184 0.000 0.877 189 E CA 0.433 56.902 56.400 0.116 0.000 0.758 189 E CB 1.510 31.274 29.700 0.106 0.000 1.170 189 E HN 1.729 nan 8.360 nan 0.000 0.415 190 G N 0.490 109.429 108.800 0.231 0.000 2.355 190 G HA2 0.563 4.515 3.960 -0.013 0.000 0.296 190 G HA3 0.563 4.515 3.960 -0.013 0.000 0.296 190 G C -0.959 174.037 174.900 0.161 0.000 1.507 190 G CA -0.056 45.234 45.100 0.316 0.000 0.823 190 G HN 0.619 nan 8.290 nan 0.000 0.569 191 G N -1.525 107.340 108.800 0.109 0.000 2.645 191 G HA2 1.071 5.023 3.960 -0.013 0.000 0.292 191 G HA3 1.071 5.023 3.960 -0.013 0.000 0.292 191 G C -1.054 173.814 174.900 -0.053 0.000 1.415 191 G CA 0.273 45.215 45.100 -0.264 0.000 0.785 191 G HN 2.119 nan 8.290 nan 0.000 0.483 192 A N -1.186 121.564 122.820 -0.118 0.000 2.604 192 A HA 0.761 5.073 4.320 -0.013 0.000 0.295 192 A C -1.594 176.055 177.584 0.107 0.000 1.067 192 A CA -0.481 51.658 52.037 0.170 0.000 0.683 192 A CB 1.817 20.938 19.000 0.202 0.000 1.281 192 A HN 1.491 nan 8.150 nan 0.000 0.407 193 V N 1.838 121.888 119.914 0.227 0.000 2.448 193 V HA 0.631 4.743 4.120 -0.013 0.000 0.295 193 V C 0.033 176.237 176.094 0.183 0.000 1.025 193 V CA -0.433 61.931 62.300 0.106 0.000 0.859 193 V CB 1.349 33.224 31.823 0.087 0.000 0.988 193 V HN 1.319 nan 8.190 nan 0.000 0.431 194 V N 2.123 122.123 119.914 0.142 0.000 2.769 194 V HA 1.001 5.113 4.120 -0.013 0.000 0.312 194 V C -0.387 175.767 176.094 0.099 0.000 1.058 194 V CA -0.161 62.237 62.300 0.163 0.000 0.952 194 V CB 1.967 33.915 31.823 0.210 0.000 1.019 194 V HN 0.902 nan 8.190 nan 0.000 0.445 195 T N 1.510 116.138 114.554 0.124 0.000 2.830 195 T HA 0.419 4.761 4.350 -0.013 0.000 0.322 195 T C -0.379 174.397 174.700 0.127 0.000 1.501 195 T CA -0.489 61.673 62.100 0.104 0.000 1.036 195 T CB 1.906 70.850 68.868 0.126 0.000 1.379 195 T HN 0.802 nan 8.240 nan 0.000 0.493 196 N N 1.745 120.502 118.700 0.095 0.000 2.230 196 N HA 0.139 4.871 4.740 -0.013 0.000 0.202 196 N C -0.711 174.899 175.510 0.166 0.000 1.119 196 N CA -0.023 53.082 53.050 0.092 0.000 0.851 196 N CB 0.502 39.006 38.487 0.028 0.000 0.990 196 N HN 0.561 nan 8.380 nan 0.000 0.497 197 D N 0.407 120.917 120.400 0.183 0.000 2.443 197 D HA 0.086 4.718 4.640 -0.013 0.000 0.221 197 D C 0.957 177.317 176.300 0.100 0.000 1.097 197 D CA -0.079 54.002 54.000 0.136 0.000 0.865 197 D CB 1.288 42.145 40.800 0.094 0.000 1.034 197 D HN -0.083 nan 8.370 nan 0.000 0.511 198 S N 3.216 118.966 115.700 0.084 0.000 2.382 198 S HA -0.189 4.273 4.470 -0.013 0.000 0.228 198 S C 1.495 176.051 174.600 -0.074 0.000 1.027 198 S CA 1.288 59.419 58.200 -0.116 0.000 0.991 198 S CB -0.021 63.225 63.200 0.077 0.000 0.823 198 S HN 0.630 nan 8.310 nan 0.000 0.469 199 E N -0.174 120.029 120.200 0.005 0.000 2.106 199 E HA -0.125 4.217 4.350 -0.013 0.000 0.192 199 E C 2.068 178.680 176.600 0.020 0.000 0.984 199 E CA 1.132 57.541 56.400 0.015 0.000 0.806 199 E CB -0.199 29.517 29.700 0.026 0.000 0.750 199 E HN 0.523 nan 8.360 nan 0.000 0.458 200 L N 0.627 121.871 121.223 0.035 0.000 2.109 200 L HA -0.114 4.218 4.340 -0.013 0.000 0.207 200 L C 2.246 179.145 176.870 0.049 0.000 1.086 200 L CA 2.173 57.042 54.840 0.049 0.000 0.760 200 L CB -0.870 41.233 42.059 0.073 0.000 0.910 200 L HN 0.214 nan 8.230 nan 0.000 0.437 201 H N -0.167 118.854 119.070 -0.082 0.000 2.265 201 H HA -0.170 4.378 4.556 -0.013 0.000 0.295 201 H C 2.028 177.317 175.328 -0.066 0.000 1.084 201 H CA 2.317 58.298 56.048 -0.112 0.000 1.261 201 H CB 0.068 29.599 29.762 -0.385 0.000 1.360 201 H HN 0.327 nan 8.280 nan 0.000 0.487 202 E N 0.667 120.830 120.200 -0.061 0.000 2.130 202 E HA -0.182 4.160 4.350 -0.013 0.000 0.196 202 E C 2.224 178.795 176.600 -0.050 0.000 0.998 202 E CA 1.059 57.418 56.400 -0.068 0.000 0.806 202 E CB -0.216 29.484 29.700 -0.000 0.000 0.738 202 E HN 0.536 nan 8.360 nan 0.000 0.459 203 K N -0.148 120.245 120.400 -0.012 0.000 2.103 203 K HA 0.039 4.351 4.320 -0.013 0.000 0.204 203 K C 2.222 178.860 176.600 0.064 0.000 1.052 203 K CA 0.778 57.082 56.287 0.029 0.000 0.945 203 K CB 0.020 32.536 32.500 0.027 0.000 0.722 203 K HN 0.072 nan 8.250 nan 0.000 0.443 204 M N 0.231 119.856 119.600 0.040 0.000 2.254 204 M HA -0.123 4.349 4.480 -0.013 0.000 0.265 204 M C 2.142 178.518 176.300 0.126 0.000 1.066 204 M CA 1.225 56.602 55.300 0.130 0.000 1.123 204 M CB -0.062 32.624 32.600 0.143 0.000 1.388 204 M HN 0.021 nan 8.290 nan 0.000 0.425 205 K N 1.216 121.572 120.400 -0.073 0.000 2.057 205 K HA -0.131 4.181 4.320 -0.013 0.000 0.207 205 K C 1.740 178.316 176.600 -0.040 0.000 1.049 205 K CA 1.209 57.411 56.287 -0.142 0.000 0.931 205 K CB -0.055 32.283 32.500 -0.269 0.000 0.714 205 K HN 0.292 nan 8.250 nan 0.000 0.440 206 L N -0.223 121.008 121.223 0.014 0.000 2.056 206 L HA -0.135 4.197 4.340 -0.013 0.000 0.207 206 L C 2.325 179.242 176.870 0.079 0.000 1.078 206 L CA 1.033 55.895 54.840 0.037 0.000 0.749 206 L CB -0.410 41.680 42.059 0.052 0.000 0.901 206 L HN 0.185 nan 8.230 nan 0.000 0.433 207 F N 0.633 120.592 119.950 0.015 0.000 2.216 207 F HA -0.201 4.318 4.527 -0.013 0.000 0.300 207 F C 2.757 178.568 175.800 0.018 0.000 1.085 207 F CA 1.276 59.309 58.000 0.055 0.000 1.326 207 F CB -0.088 38.981 39.000 0.116 0.000 1.027 207 F HN -0.107 nan 8.300 nan 0.000 0.497 208 R N -0.734 119.863 120.500 0.162 0.000 2.189 208 R HA -0.042 4.290 4.340 -0.013 0.000 0.218 208 R C 0.280 176.439 176.300 -0.235 0.000 1.074 208 R CA 1.228 57.356 56.100 0.046 0.000 0.991 208 R CB -0.107 30.159 30.300 -0.056 0.000 0.883 208 R HN 0.146 nan 8.270 nan 0.000 0.457 209 S N 0.126 115.666 115.700 -0.266 0.000 2.317 209 S HA 0.202 4.664 4.470 -0.013 0.000 0.144 209 S C -0.912 173.491 174.600 -0.328 0.000 1.660 209 S CA -0.731 57.225 58.200 -0.405 0.000 1.273 209 S CB -0.007 63.070 63.200 -0.205 0.000 1.330 209 S HN 0.533 nan 8.310 nan 0.000 0.395 210 H N 0.699 119.652 119.070 -0.195 0.000 3.612 210 H HA -0.229 4.319 4.556 -0.013 0.000 0.212 210 H C 1.332 176.578 175.328 -0.137 0.000 1.041 210 H CA 1.386 57.323 56.048 -0.186 0.000 1.205 210 H CB -1.633 28.044 29.762 -0.142 0.000 1.159 210 H HN 1.256 nan 8.280 nan 0.000 0.323 211 G N 0.232 109.013 108.800 -0.032 0.000 2.166 211 G HA2 -0.381 3.571 3.960 -0.013 0.000 0.260 211 G HA3 -0.381 3.571 3.960 -0.013 0.000 0.260 211 G C 0.377 175.285 174.900 0.013 0.000 0.986 211 G CA 0.737 45.838 45.100 0.002 0.000 0.683 211 G HN 0.474 nan 8.290 nan 0.000 0.527 212 M N 0.765 120.379 119.600 0.024 0.000 2.268 212 M HA 0.561 5.033 4.480 -0.013 0.000 0.349 212 M C 0.284 176.582 176.300 -0.004 0.000 1.485 212 M CA -0.066 55.241 55.300 0.011 0.000 1.094 212 M CB 0.149 32.762 32.600 0.021 0.000 1.843 212 M HN 0.140 nan 8.290 nan 0.000 0.460 213 L N 5.086 126.305 121.223 -0.006 0.000 2.275 213 L HA 0.429 4.761 4.340 -0.013 0.000 0.288 213 L C 0.023 176.883 176.870 -0.017 0.000 1.046 213 L CA -0.841 53.994 54.840 -0.008 0.000 0.805 213 L CB 1.086 43.145 42.059 0.001 0.000 1.193 213 L HN 0.535 nan 8.230 nan 0.000 0.426 214 K N 2.997 123.382 120.400 -0.026 0.000 2.383 214 K HA 0.090 4.402 4.320 -0.013 0.000 0.286 214 K C 0.289 176.877 176.600 -0.020 0.000 1.051 214 K CA 0.280 56.543 56.287 -0.040 0.000 0.974 214 K CB 0.886 33.352 32.500 -0.057 0.000 0.968 214 K HN 0.480 nan 8.250 nan 0.000 0.475 215 K N 2.550 122.942 120.400 -0.013 0.000 2.312 215 K HA 0.037 4.349 4.320 -0.013 0.000 0.223 215 K C -0.060 176.551 176.600 0.019 0.000 1.043 215 K CA 0.844 57.138 56.287 0.011 0.000 0.981 215 K CB 0.030 32.546 32.500 0.026 0.000 1.142 215 K HN 0.845 nan 8.250 nan 0.000 0.463 216 D N -1.732 118.691 120.400 0.037 0.000 2.589 216 D HA 0.045 4.677 4.640 -0.013 0.000 0.268 216 D C 0.911 177.189 176.300 -0.036 0.000 1.182 216 D CA -0.573 53.452 54.000 0.042 0.000 1.087 216 D CB -0.275 40.600 40.800 0.125 0.000 1.186 216 D HN 0.108 nan 8.370 nan 0.000 0.620 217 F N -0.903 118.849 119.950 -0.330 0.000 2.134 217 F HA -0.033 4.486 4.527 -0.013 0.000 0.299 217 F C 1.514 177.006 175.800 -0.513 0.000 1.097 217 F CA 1.347 59.005 58.000 -0.569 0.000 1.264 217 F CB -0.014 38.395 39.000 -0.985 0.000 1.001 217 F HN 0.238 nan 8.300 nan 0.000 0.479 218 F N -0.828 119.241 119.950 0.198 0.000 2.698 218 F HA 0.191 4.710 4.527 -0.013 0.000 0.295 218 F C 0.727 176.547 175.800 0.034 0.000 1.124 218 F CA 0.065 58.141 58.000 0.128 0.000 1.426 218 F CB -0.175 38.908 39.000 0.137 0.000 1.120 218 F HN -0.166 nan 8.300 nan 0.000 0.583 219 E N -0.146 120.152 120.200 0.162 0.000 2.343 219 E HA 0.613 4.955 4.350 -0.013 0.000 0.270 219 E C -0.757 175.859 176.600 0.026 0.000 0.895 219 E CA -0.767 55.688 56.400 0.090 0.000 0.767 219 E CB 2.255 32.020 29.700 0.109 0.000 1.248 219 E HN 0.112 nan 8.360 nan 0.000 0.440 220 G N 1.360 110.165 108.800 0.008 0.000 2.949 220 G HA2 0.472 4.424 3.960 -0.013 0.000 0.285 220 G HA3 0.472 4.424 3.960 -0.013 0.000 0.285 220 G C -1.420 173.480 174.900 0.000 0.000 1.395 220 G CA -0.475 44.622 45.100 -0.006 0.000 0.901 220 G HN 0.428 nan 8.290 nan 0.000 0.519 221 E N -1.120 119.080 120.200 -0.001 0.000 2.288 221 E HA 0.635 4.977 4.350 -0.013 0.000 0.268 221 E C -1.198 175.402 176.600 -0.001 0.000 0.885 221 E CA -0.542 55.859 56.400 0.001 0.000 0.767 221 E CB 2.244 31.948 29.700 0.007 0.000 1.220 221 E HN 0.337 nan 8.360 nan 0.000 0.427 222 V N 4.921 124.835 119.914 -0.001 0.000 2.487 222 V HA 0.415 4.527 4.120 -0.013 0.000 0.298 222 V C 0.389 176.487 176.094 0.006 0.000 1.028 222 V CA -0.611 61.689 62.300 0.000 0.000 0.860 222 V CB 1.678 33.495 31.823 -0.009 0.000 0.991 222 V HN 0.758 nan 8.190 nan 0.000 0.427 223 K N 1.832 122.240 120.400 0.014 0.000 2.402 223 K HA 0.320 4.632 4.320 -0.013 0.000 0.203 223 K C 0.164 176.781 176.600 0.027 0.000 1.077 223 K CA 0.239 56.537 56.287 0.019 0.000 1.051 223 K CB 1.056 33.569 32.500 0.021 0.000 0.907 223 K HN 0.821 nan 8.250 nan 0.000 0.554 224 S N 0.224 115.944 115.700 0.033 0.000 2.547 224 S HA 0.408 4.870 4.470 -0.013 0.000 0.270 224 S C -0.480 174.144 174.600 0.040 0.000 1.150 224 S CA -1.313 56.919 58.200 0.053 0.000 0.850 224 S CB 0.929 64.180 63.200 0.084 0.000 1.118 224 S HN 0.157 nan 8.310 nan 0.000 0.461 225 I N -0.191 120.404 120.570 0.042 0.000 3.004 225 I HA 0.881 5.043 4.170 -0.013 0.000 0.287 225 I C 0.633 176.698 176.117 -0.087 0.000 1.144 225 I CA 0.310 61.589 61.300 -0.035 0.000 1.353 225 I CB -0.211 37.751 38.000 -0.064 0.000 1.417 225 I HN 1.067 nan 8.210 nan 0.000 0.602 226 G N 1.299 109.944 108.800 -0.258 0.000 2.649 226 G HA2 0.498 4.450 3.960 -0.013 0.000 0.290 226 G HA3 0.498 4.450 3.960 -0.013 0.000 0.290 226 G C -1.231 173.301 174.900 -0.613 0.000 1.426 226 G CA -0.659 44.172 45.100 -0.450 0.000 0.794 226 G HN 0.813 nan 8.290 nan 0.000 0.483 227 H N -0.928 117.606 119.070 -0.893 0.000 3.315 227 H HA 0.433 4.981 4.556 -0.013 0.000 0.280 227 H C -0.688 174.066 175.328 -0.956 0.000 1.664 227 H CA -0.654 54.825 56.048 -0.949 0.000 1.531 227 H CB 2.057 30.816 29.762 -1.672 0.000 1.673 227 H HN 0.447 nan 8.280 nan 0.000 0.857 228 N N 0.781 119.092 118.700 -0.649 0.000 2.746 228 N HA 0.120 4.852 4.740 -0.013 0.000 0.250 228 N C -1.148 174.332 175.510 -0.050 0.000 1.146 228 N CA -0.169 52.638 53.050 -0.404 0.000 0.828 228 N CB 0.326 38.718 38.487 -0.158 0.000 1.158 228 N HN 0.215 nan 8.380 nan 0.000 0.519 229 F N 1.227 121.181 119.950 0.006 0.000 2.708 229 F HA 0.371 4.891 4.527 -0.013 0.000 0.300 229 F C 0.946 176.780 175.800 0.057 0.000 1.118 229 F CA -0.623 57.443 58.000 0.110 0.000 1.307 229 F CB -0.301 38.876 39.000 0.294 0.000 0.986 229 F HN 0.203 nan 8.300 nan 0.000 0.522 230 R N 0.607 121.178 120.500 0.118 0.000 2.679 230 R HA 0.221 4.553 4.340 -0.013 0.000 0.268 230 R C -0.410 175.942 176.300 0.085 0.000 1.044 230 R CA -0.434 55.683 56.100 0.029 0.000 1.105 230 R CB 0.592 30.886 30.300 -0.011 0.000 0.989 230 R HN 0.044 nan 8.270 nan 0.000 0.447 231 L N 3.621 124.884 121.223 0.067 0.000 2.289 231 L HA 0.166 4.498 4.340 -0.013 0.000 0.285 231 L C 0.277 177.194 176.870 0.079 0.000 1.049 231 L CA -0.115 54.792 54.840 0.112 0.000 0.804 231 L CB 0.877 43.038 42.059 0.170 0.000 1.195 231 L HN 0.673 nan 8.230 nan 0.000 0.428 232 N N 2.966 121.709 118.700 0.071 0.000 2.379 232 N HA 0.058 4.790 4.740 -0.013 0.000 0.260 232 N C 0.021 175.552 175.510 0.036 0.000 1.254 232 N CA -0.609 52.468 53.050 0.046 0.000 0.958 232 N CB 0.599 39.110 38.487 0.039 0.000 1.208 232 N HN 0.546 nan 8.380 nan 0.000 0.532 233 E N 0.296 120.508 120.200 0.020 0.000 2.150 233 E HA -0.055 4.287 4.350 -0.013 0.000 0.193 233 E C 1.973 178.564 176.600 -0.016 0.000 0.985 233 E CA 0.687 57.091 56.400 0.006 0.000 0.814 233 E CB -0.211 29.490 29.700 0.002 0.000 0.752 233 E HN 0.601 nan 8.360 nan 0.000 0.466 234 I N 1.824 122.387 120.570 -0.013 0.000 2.142 234 I HA -0.319 3.843 4.170 -0.013 0.000 0.240 234 I C 2.600 178.687 176.117 -0.050 0.000 1.078 234 I CA 1.338 62.620 61.300 -0.029 0.000 1.343 234 I CB -0.405 37.585 38.000 -0.017 0.000 1.046 234 I HN 0.091 nan 8.210 nan 0.000 0.405 235 Q N 0.195 119.979 119.800 -0.027 0.000 2.230 235 Q HA -0.080 4.252 4.340 -0.013 0.000 0.202 235 Q C 2.242 178.172 176.000 -0.116 0.000 0.963 235 Q CA 1.449 57.224 55.803 -0.045 0.000 0.866 235 Q CB -0.403 28.348 28.738 0.022 0.000 0.931 235 Q HN 0.404 nan 8.270 nan 0.000 0.452 236 S N 1.710 117.369 115.700 -0.069 0.000 2.368 236 S HA -0.087 4.375 4.470 -0.013 0.000 0.224 236 S C 2.206 176.616 174.600 -0.318 0.000 1.029 236 S CA 1.034 59.163 58.200 -0.119 0.000 0.988 236 S CB -0.273 62.956 63.200 0.048 0.000 0.838 236 S HN 0.561 nan 8.310 nan 0.000 0.462 237 A N 1.385 124.088 122.820 -0.195 0.000 1.902 237 A HA -0.067 4.245 4.320 -0.013 0.000 0.217 237 A C 2.108 179.533 177.584 -0.265 0.000 1.181 237 A CA 1.384 53.305 52.037 -0.192 0.000 0.623 237 A CB -0.650 18.280 19.000 -0.116 0.000 0.818 237 A HN 0.421 nan 8.150 nan 0.000 0.443 238 L N 0.082 121.144 121.223 -0.267 0.000 2.072 238 L HA 0.066 4.398 4.340 -0.013 0.000 0.205 238 L C 2.361 178.967 176.870 -0.439 0.000 1.079 238 L CA 2.216 56.893 54.840 -0.272 0.000 0.752 238 L CB -1.311 40.633 42.059 -0.191 0.000 0.906 238 L HN 0.287 nan 8.230 nan 0.000 0.436 239 G N -0.105 108.269 108.800 -0.711 0.000 2.491 239 G HA2 -0.297 3.655 3.960 -0.013 0.000 0.218 239 G HA3 -0.297 3.655 3.960 -0.013 0.000 0.218 239 G C 1.648 175.802 174.900 -1.243 0.000 1.180 239 G CA 1.300 45.577 45.100 -1.373 0.000 0.774 239 G HN 0.433 nan 8.290 nan 0.000 0.562 240 L N 0.503 121.135 121.223 -0.985 0.000 1.989 240 L HA -0.120 4.213 4.340 -0.013 0.000 0.211 240 L C 3.176 179.864 176.870 -0.303 0.000 1.071 240 L CA 1.671 56.234 54.840 -0.463 0.000 0.749 240 L CB -0.475 41.423 42.059 -0.269 0.000 0.890 240 L HN 0.375 nan 8.230 nan 0.000 0.431 241 S N -1.194 114.338 115.700 -0.279 0.000 2.370 241 S HA -0.233 4.229 4.470 -0.013 0.000 0.226 241 S C 2.047 176.533 174.600 -0.190 0.000 1.033 241 S CA 1.298 59.381 58.200 -0.195 0.000 1.011 241 S CB -0.118 62.981 63.200 -0.167 0.000 0.852 241 S HN 0.373 nan 8.310 nan 0.000 0.457 242 Q N 0.265 119.922 119.800 -0.238 0.000 2.020 242 Q HA -0.075 4.258 4.340 -0.013 0.000 0.202 242 Q C 2.311 178.194 176.000 -0.196 0.000 0.982 242 Q CA 1.313 56.999 55.803 -0.195 0.000 0.838 242 Q CB -0.852 27.756 28.738 -0.216 0.000 0.899 242 Q HN 0.546 nan 8.270 nan 0.000 0.423 243 L N 1.781 122.846 121.223 -0.264 0.000 2.043 243 L HA -0.207 4.126 4.340 -0.013 0.000 0.212 243 L C 2.146 178.871 176.870 -0.242 0.000 1.075 243 L CA 1.845 56.514 54.840 -0.286 0.000 0.752 243 L CB -0.405 41.522 42.059 -0.219 0.000 0.891 243 L HN 0.078 nan 8.230 nan 0.000 0.432 244 K N -0.075 120.230 120.400 -0.159 0.000 2.281 244 K HA -0.179 4.133 4.320 -0.013 0.000 0.203 244 K C 1.277 177.842 176.600 -0.057 0.000 1.046 244 K CA 1.610 57.841 56.287 -0.092 0.000 0.938 244 K CB 0.015 32.466 32.500 -0.081 0.000 0.737 244 K HN 0.567 nan 8.250 nan 0.000 0.458 245 K N -1.848 118.517 120.400 -0.059 0.000 2.438 245 K HA 0.292 4.604 4.320 -0.013 0.000 0.205 245 K C 1.452 178.103 176.600 0.085 0.000 1.033 245 K CA 0.298 56.597 56.287 0.021 0.000 1.089 245 K CB 0.777 33.272 32.500 -0.008 0.000 0.857 245 K HN -0.137 nan 8.250 nan 0.000 0.522 246 A N 3.113 125.925 122.820 -0.013 0.000 1.903 246 A HA -0.112 4.200 4.320 -0.013 0.000 0.219 246 A C -0.439 177.218 177.584 0.122 0.000 1.191 246 A CA 1.436 53.471 52.037 -0.004 0.000 0.638 246 A CB -1.404 17.462 19.000 -0.223 0.000 0.823 246 A HN 0.319 nan 8.150 nan 0.000 0.451 247 P HA -0.148 nan 4.420 nan 0.000 0.215 247 P C 1.520 178.925 177.300 0.175 0.000 1.157 247 P CA 1.105 64.329 63.100 0.207 0.000 0.868 247 P CB -0.204 31.631 31.700 0.225 0.000 0.788 248 F N 0.527 120.509 119.950 0.053 0.000 2.065 248 F HA -0.220 4.299 4.527 -0.013 0.000 0.298 248 F C 1.983 177.803 175.800 0.034 0.000 1.112 248 F CA 1.644 59.665 58.000 0.034 0.000 1.212 248 F CB -0.988 38.022 39.000 0.016 0.000 0.975 248 F HN -0.266 nan 8.300 nan 0.000 0.476 249 L N -0.342 120.963 121.223 0.137 0.000 2.046 249 L HA -0.251 4.081 4.340 -0.013 0.000 0.208 249 L C 2.663 179.516 176.870 -0.028 0.000 1.077 249 L CA 1.762 56.619 54.840 0.029 0.000 0.747 249 L CB -0.752 41.379 42.059 0.119 0.000 0.896 249 L HN 0.331 nan 8.230 nan 0.000 0.432 250 M N -0.264 119.357 119.600 0.035 0.000 2.159 250 M HA -0.260 4.212 4.480 -0.013 0.000 0.263 250 M C 2.275 178.574 176.300 -0.001 0.000 1.063 250 M CA 1.757 57.091 55.300 0.057 0.000 1.110 250 M CB 0.013 32.685 32.600 0.119 0.000 1.374 250 M HN 0.165 nan 8.290 nan 0.000 0.411 251 Q N 0.515 120.275 119.800 -0.067 0.000 2.230 251 Q HA -0.110 4.222 4.340 -0.013 0.000 0.202 251 Q C 1.652 177.538 176.000 -0.189 0.000 0.963 251 Q CA 1.482 57.221 55.803 -0.106 0.000 0.866 251 Q CB -0.024 28.648 28.738 -0.110 0.000 0.931 251 Q HN 0.353 nan 8.270 nan 0.000 0.452 252 K N 0.397 120.614 120.400 -0.306 0.000 2.026 252 K HA -0.080 4.232 4.320 -0.013 0.000 0.208 252 K C 2.092 178.587 176.600 -0.174 0.000 1.048 252 K CA 1.454 57.569 56.287 -0.287 0.000 0.929 252 K CB -0.373 31.923 32.500 -0.341 0.000 0.713 252 K HN 0.295 nan 8.250 nan 0.000 0.439 253 R N 0.875 121.310 120.500 -0.108 0.000 2.096 253 R HA -0.151 4.181 4.340 -0.013 0.000 0.235 253 R C 2.305 178.572 176.300 -0.056 0.000 1.127 253 R CA 1.354 57.419 56.100 -0.059 0.000 0.968 253 R CB -0.188 30.125 30.300 0.021 0.000 0.861 253 R HN 0.246 nan 8.270 nan 0.000 0.440 254 E N 1.448 121.629 120.200 -0.032 0.000 2.051 254 E HA -0.209 4.133 4.350 -0.013 0.000 0.192 254 E C 1.575 178.123 176.600 -0.086 0.000 0.991 254 E CA 1.664 58.058 56.400 -0.009 0.000 0.799 254 E CB -0.013 29.719 29.700 0.055 0.000 0.748 254 E HN 0.279 nan 8.360 nan 0.000 0.449 255 E N -0.385 119.752 120.200 -0.106 0.000 2.085 255 E HA -0.182 4.160 4.350 -0.013 0.000 0.194 255 E C 1.964 178.448 176.600 -0.194 0.000 0.994 255 E CA 1.226 57.548 56.400 -0.130 0.000 0.801 255 E CB -0.267 29.351 29.700 -0.136 0.000 0.743 255 E HN 0.416 nan 8.360 nan 0.000 0.453 256 A N 1.002 123.681 122.820 -0.235 0.000 1.933 256 A HA -0.127 4.185 4.320 -0.013 0.000 0.218 256 A C 2.339 179.690 177.584 -0.389 0.000 1.175 256 A CA 1.677 53.503 52.037 -0.353 0.000 0.628 256 A CB -0.658 18.137 19.000 -0.341 0.000 0.814 256 A HN 0.320 nan 8.150 nan 0.000 0.444 257 A N -0.235 122.430 122.820 -0.258 0.000 1.902 257 A HA -0.031 4.281 4.320 -0.013 0.000 0.217 257 A C 2.148 179.612 177.584 -0.201 0.000 1.181 257 A CA 1.440 53.332 52.037 -0.241 0.000 0.623 257 A CB -0.616 18.074 19.000 -0.516 0.000 0.818 257 A HN 0.466 nan 8.150 nan 0.000 0.443 258 L N -0.599 120.512 121.223 -0.188 0.000 2.079 258 L HA -0.188 4.145 4.340 -0.013 0.000 0.210 258 L C 2.795 179.627 176.870 -0.064 0.000 1.081 258 L CA 1.746 56.567 54.840 -0.033 0.000 0.752 258 L CB -0.819 41.238 42.059 -0.004 0.000 0.896 258 L HN 0.378 nan 8.230 nan 0.000 0.433 259 T N -1.529 112.915 114.554 -0.184 0.000 2.668 259 T HA -0.198 4.144 4.350 -0.013 0.000 0.262 259 T C 1.720 176.247 174.700 -0.288 0.000 1.045 259 T CA 1.282 63.231 62.100 -0.252 0.000 1.152 259 T CB -0.396 68.252 68.868 -0.366 0.000 0.864 259 T HN 0.117 nan 8.240 nan 0.000 0.419 260 Y N 2.157 122.205 120.300 -0.421 0.000 2.062 260 Y HA -0.232 4.309 4.550 -0.014 0.000 0.276 260 Y C 2.452 178.158 175.900 -0.323 0.000 1.189 260 Y CA 1.208 58.934 58.100 -0.624 0.000 1.130 260 Y CB -1.061 36.919 38.460 -0.801 0.000 0.959 260 Y HN 0.227 nan 8.280 nan 0.000 0.499 261 D N -0.732 119.784 120.400 0.193 0.000 2.116 261 D HA -0.173 4.459 4.640 -0.013 0.000 0.193 261 D C 2.358 178.755 176.300 0.161 0.000 0.998 261 D CA 1.477 55.656 54.000 0.298 0.000 0.836 261 D CB -0.312 40.675 40.800 0.311 0.000 0.951 261 D HN 0.282 nan 8.370 nan 0.000 0.449 262 R N 0.044 120.571 120.500 0.046 0.000 2.082 262 R HA -0.062 4.270 4.340 -0.013 0.000 0.234 262 R C 2.582 178.879 176.300 -0.005 0.000 1.136 262 R CA 0.953 57.062 56.100 0.014 0.000 0.935 262 R CB -0.531 29.752 30.300 -0.029 0.000 0.842 262 R HN 0.265 nan 8.270 nan 0.000 0.430 263 I N 0.059 120.563 120.570 -0.110 0.000 2.454 263 I HA -0.236 3.927 4.170 -0.013 0.000 0.254 263 I C 1.359 177.479 176.117 0.006 0.000 1.156 263 I CA 1.083 62.306 61.300 -0.129 0.000 1.433 263 I CB -0.088 37.744 38.000 -0.279 0.000 1.082 263 I HN 0.062 nan 8.210 nan 0.000 0.432 264 F N 0.828 120.861 119.950 0.139 0.000 2.776 264 F HA 0.171 4.689 4.527 -0.014 0.000 0.300 264 F C 1.261 177.100 175.800 0.065 0.000 1.116 264 F CA -0.607 57.474 58.000 0.135 0.000 1.375 264 F CB -0.745 38.419 39.000 0.273 0.000 1.109 264 F HN -0.204 nan 8.300 nan 0.000 0.585 265 K N 1.613 122.146 120.400 0.221 0.000 2.543 265 K HA -0.134 4.178 4.320 -0.013 0.000 0.279 265 K C 0.506 177.151 176.600 0.075 0.000 1.001 265 K CA 0.789 57.155 56.287 0.132 0.000 1.088 265 K CB -0.150 32.405 32.500 0.092 0.000 0.863 265 K HN 0.163 nan 8.250 nan 0.000 0.488 266 D N 0.525 120.952 120.400 0.046 0.000 3.018 266 D HA -0.288 4.344 4.640 -0.013 0.000 0.224 266 D C -0.501 175.767 176.300 -0.053 0.000 1.185 266 D CA 1.488 55.488 54.000 0.001 0.000 0.858 266 D CB -1.880 38.921 40.800 0.002 0.000 1.112 266 D HN 0.833 nan 8.370 nan 0.000 0.415 267 N N 0.284 118.933 118.700 -0.084 0.000 2.479 267 N HA 0.260 4.992 4.740 -0.013 0.000 0.257 267 N C -1.464 173.850 175.510 -0.325 0.000 1.232 267 N CA -0.908 52.006 53.050 -0.227 0.000 0.920 267 N CB 0.754 39.075 38.487 -0.278 0.000 1.105 267 N HN -0.122 nan 8.380 nan 0.000 0.444 268 P HA 0.073 nan 4.420 nan 0.000 0.262 268 P C -0.331 176.792 177.300 -0.294 0.000 1.304 268 P CA 0.460 63.318 63.100 -0.403 0.000 0.859 268 P CB 0.020 31.427 31.700 -0.490 0.000 1.310 269 Y N 0.526 120.667 120.300 -0.265 0.000 2.422 269 Y HA 0.239 4.782 4.550 -0.012 0.000 0.291 269 Y C 1.323 176.917 175.900 -0.509 0.000 1.144 269 Y CA 0.191 58.071 58.100 -0.367 0.000 1.208 269 Y CB -0.303 37.602 38.460 -0.925 0.000 1.195 269 Y HN -0.147 nan 8.280 nan 0.000 0.535 270 F N -3.043 116.632 119.950 -0.458 0.000 2.685 270 F HA 0.736 5.254 4.527 -0.015 0.000 0.315 270 F C -0.841 174.646 175.800 -0.522 0.000 1.126 270 F CA -2.027 55.592 58.000 -0.635 0.000 0.950 270 F CB 0.900 39.493 39.000 -0.678 0.000 1.360 270 F HN -0.456 nan 8.300 nan 0.000 0.469 271 T N 2.994 117.469 114.554 -0.131 0.000 2.770 271 T HA 0.537 4.879 4.350 -0.013 0.000 0.283 271 T C -2.861 171.837 174.700 -0.003 0.000 0.988 271 T CA -1.244 60.832 62.100 -0.041 0.000 0.957 271 T CB 1.525 70.368 68.868 -0.042 0.000 0.930 271 T HN 0.392 nan 8.240 nan 0.000 0.443 272 P HA 0.373 nan 4.420 nan 0.000 0.286 272 P C 0.331 177.609 177.300 -0.037 0.000 1.261 272 P CA -0.647 62.428 63.100 -0.042 0.000 0.821 272 P CB 1.398 33.189 31.700 0.152 0.000 1.013 273 L N 0.771 121.918 121.223 -0.126 0.000 2.307 273 L HA -0.039 4.293 4.340 -0.013 0.000 0.211 273 L C 2.528 179.396 176.870 -0.004 0.000 1.099 273 L CA 0.754 55.578 54.840 -0.026 0.000 0.816 273 L CB -0.973 41.104 42.059 0.030 0.000 0.952 273 L HN 0.530 nan 8.230 nan 0.000 0.455 274 H N 1.425 120.413 119.070 -0.136 0.000 2.353 274 H HA -0.145 4.403 4.556 -0.013 0.000 0.298 274 H C -0.744 174.631 175.328 0.079 0.000 1.103 274 H CA 2.073 58.124 56.048 0.004 0.000 1.293 274 H CB -0.731 29.102 29.762 0.117 0.000 1.372 274 H HN 0.131 nan 8.280 nan 0.000 0.501 275 P HA -0.081 nan 4.420 nan 0.000 0.223 275 P C 1.359 178.650 177.300 -0.015 0.000 1.151 275 P CA 0.977 64.111 63.100 0.056 0.000 0.787 275 P CB 0.011 31.791 31.700 0.134 0.000 0.788 276 L N -1.522 119.697 121.223 -0.007 0.000 2.362 276 L HA -0.040 4.292 4.340 -0.013 0.000 0.219 276 L C 1.164 178.020 176.870 -0.023 0.000 1.134 276 L CA 0.136 54.976 54.840 -0.000 0.000 0.807 276 L CB -0.693 41.382 42.059 0.027 0.000 0.927 276 L HN -0.029 nan 8.230 nan 0.000 0.447 277 L N 0.904 122.082 121.223 -0.076 0.000 2.516 277 L HA -0.116 4.216 4.340 -0.013 0.000 0.288 277 L C 1.364 178.208 176.870 -0.043 0.000 1.246 277 L CA 0.677 55.478 54.840 -0.065 0.000 0.844 277 L CB 0.178 42.154 42.059 -0.139 0.000 1.106 277 L HN 0.285 nan 8.230 nan 0.000 0.509 278 K N -0.663 119.726 120.400 -0.019 0.000 2.440 278 K HA 0.320 4.632 4.320 -0.013 0.000 0.207 278 K C -0.477 176.107 176.600 -0.027 0.000 1.112 278 K CA -0.323 55.949 56.287 -0.025 0.000 1.036 278 K CB 1.012 33.495 32.500 -0.030 0.000 0.935 278 K HN 0.469 nan 8.250 nan 0.000 0.564 279 D N 1.581 121.979 120.400 -0.003 0.000 2.581 279 D HA 0.247 4.879 4.640 -0.013 0.000 0.232 279 D C -1.082 175.247 176.300 0.048 0.000 1.143 279 D CA -0.615 53.397 54.000 0.019 0.000 0.881 279 D CB 2.277 43.101 40.800 0.040 0.000 1.500 279 D HN -0.110 nan 8.370 nan 0.000 0.458 280 K N 0.492 120.931 120.400 0.065 0.000 2.484 280 K HA 0.178 4.490 4.320 -0.013 0.000 0.280 280 K C 0.126 176.803 176.600 0.127 0.000 1.013 280 K CA 0.356 56.699 56.287 0.093 0.000 1.029 280 K CB 0.570 33.125 32.500 0.091 0.000 0.902 280 K HN 0.151 nan 8.250 nan 0.000 0.481 281 S N 0.745 116.533 115.700 0.146 0.000 2.600 281 S HA 0.192 4.654 4.470 -0.013 0.000 0.300 281 S C 0.969 175.685 174.600 0.193 0.000 1.087 281 S CA -0.542 57.763 58.200 0.176 0.000 0.965 281 S CB 1.457 64.762 63.200 0.175 0.000 1.089 281 S HN 0.606 nan 8.310 nan 0.000 0.496 282 S N 2.384 118.210 115.700 0.209 0.000 2.515 282 S HA -0.021 4.441 4.470 -0.013 0.000 0.231 282 S C 0.444 175.164 174.600 0.201 0.000 0.987 282 S CA 0.943 59.270 58.200 0.211 0.000 0.936 282 S CB -1.166 62.177 63.200 0.239 0.000 0.766 282 S HN 0.968 nan 8.310 nan 0.000 0.528 283 N N 0.843 119.668 118.700 0.208 0.000 2.705 283 N HA -0.248 4.484 4.740 -0.013 0.000 0.255 283 N C 0.344 175.953 175.510 0.165 0.000 1.008 283 N CA 0.823 53.989 53.050 0.194 0.000 0.742 283 N CB -1.734 36.861 38.487 0.180 0.000 0.906 283 N HN 0.740 nan 8.380 nan 0.000 0.541 284 H N -0.022 119.094 119.070 0.077 0.000 2.423 284 H HA 0.169 4.717 4.556 -0.013 0.000 0.297 284 H C 0.400 175.718 175.328 -0.017 0.000 1.075 284 H CA 1.501 57.560 56.048 0.018 0.000 1.342 284 H CB 0.350 30.093 29.762 -0.032 0.000 1.395 284 H HN 0.417 nan 8.280 nan 0.000 0.530 285 L N -0.678 120.410 121.223 -0.225 0.000 2.323 285 L HA 0.243 4.575 4.340 -0.013 0.000 0.265 285 L C -1.309 175.576 176.870 0.024 0.000 1.012 285 L CA -1.354 53.368 54.840 -0.196 0.000 0.820 285 L CB 1.958 43.827 42.059 -0.317 0.000 1.334 285 L HN 0.037 nan 8.230 nan 0.000 0.427 286 Y N 2.977 123.248 120.300 -0.048 0.000 2.575 286 Y HA 0.424 4.966 4.550 -0.014 0.000 0.326 286 Y C -2.476 173.368 175.900 -0.094 0.000 0.979 286 Y CA -2.158 55.919 58.100 -0.039 0.000 1.286 286 Y CB 1.251 39.682 38.460 -0.048 0.000 1.093 286 Y HN 0.240 nan 8.280 nan 0.000 0.501 287 P HA 0.362 nan 4.420 nan 0.000 0.290 287 P C -0.968 176.125 177.300 -0.345 0.000 1.276 287 P CA -0.200 62.789 63.100 -0.185 0.000 0.808 287 P CB 1.335 33.057 31.700 0.037 0.000 0.966 288 I N -0.061 120.297 120.570 -0.353 0.000 2.569 288 I HA 0.576 4.739 4.170 -0.013 0.000 0.296 288 I C -0.933 174.962 176.117 -0.370 0.000 1.028 288 I CA -1.219 59.806 61.300 -0.459 0.000 1.082 288 I CB 1.963 39.409 38.000 -0.924 0.000 1.264 288 I HN 0.029 nan 8.210 nan 0.000 0.429 289 L N 5.803 126.869 121.223 -0.262 0.000 2.316 289 L HA 0.511 4.843 4.340 -0.013 0.000 0.280 289 L C -0.094 176.728 176.870 -0.080 0.000 1.006 289 L CA -0.556 54.172 54.840 -0.186 0.000 0.836 289 L CB 1.553 43.524 42.059 -0.148 0.000 1.221 289 L HN 0.652 nan 8.230 nan 0.000 0.418 290 M N 2.101 121.718 119.600 0.029 0.000 2.250 290 M HA 0.063 4.535 4.480 -0.013 0.000 0.337 290 M C 0.183 176.576 176.300 0.154 0.000 1.161 290 M CA 0.263 55.666 55.300 0.171 0.000 1.088 290 M CB 0.096 32.905 32.600 0.348 0.000 1.639 290 M HN 0.445 nan 8.290 nan 0.000 0.447 291 H N 1.284 120.495 119.070 0.235 0.000 2.707 291 H HA -0.039 4.509 4.556 -0.014 0.000 0.359 291 H C 0.905 176.118 175.328 -0.191 0.000 1.113 291 H CA -0.298 55.789 56.048 0.066 0.000 1.422 291 H CB 0.781 30.605 29.762 0.103 0.000 1.443 291 H HN 0.639 nan 8.280 nan 0.000 0.591 292 Q N 2.798 122.406 119.800 -0.320 0.000 2.118 292 Q HA -0.278 4.054 4.340 -0.013 0.000 0.211 292 Q C 1.592 177.178 176.000 -0.690 0.000 0.998 292 Q CA 2.338 57.589 55.803 -0.920 0.000 0.872 292 Q CB -0.084 28.373 28.738 -0.469 0.000 0.925 292 Q HN 0.729 nan 8.270 nan 0.000 0.414 293 K N -1.410 118.781 120.400 -0.349 0.000 2.520 293 K HA -0.123 4.189 4.320 -0.013 0.000 0.197 293 K C 1.343 177.717 176.600 -0.377 0.000 1.043 293 K CA 1.273 57.355 56.287 -0.342 0.000 0.944 293 K CB -0.204 32.073 32.500 -0.372 0.000 0.770 293 K HN 0.106 nan 8.250 nan 0.000 0.480 294 F N -0.154 119.739 119.950 -0.094 0.000 2.694 294 F HA 0.305 4.821 4.527 -0.017 0.000 0.292 294 F C 1.513 177.351 175.800 0.064 0.000 1.121 294 F CA -0.789 57.211 58.000 0.000 0.000 1.352 294 F CB -0.080 38.977 39.000 0.096 0.000 1.107 294 F HN -0.123 nan 8.300 nan 0.000 0.597 295 F N 0.717 120.730 119.950 0.105 0.000 2.106 295 F HA -0.371 4.147 4.527 -0.014 0.000 0.299 295 F C 2.222 177.982 175.800 -0.067 0.000 1.082 295 F CA 1.434 59.429 58.000 -0.007 0.000 1.244 295 F CB -1.067 37.894 39.000 -0.065 0.000 0.997 295 F HN -0.055 nan 8.300 nan 0.000 0.486 296 T N -1.628 113.011 114.554 0.141 0.000 3.051 296 T HA -0.152 4.190 4.350 -0.013 0.000 0.269 296 T C 1.233 175.947 174.700 0.024 0.000 1.127 296 T CA 1.155 63.283 62.100 0.046 0.000 1.107 296 T CB -0.820 68.062 68.868 0.023 0.000 0.898 296 T HN 0.588 nan 8.240 nan 0.000 0.517 297 C N -0.591 118.720 119.300 0.020 0.000 3.525 297 C HA 0.507 4.959 4.460 -0.013 0.000 0.289 297 C C 2.020 176.936 174.990 -0.123 0.000 1.496 297 C CA -1.338 57.664 59.018 -0.027 0.000 1.804 297 C CB -0.232 27.510 27.740 0.005 0.000 2.708 297 C HN 0.135 nan 8.230 nan 0.000 0.642 298 K N 2.252 122.586 120.400 -0.110 0.000 2.090 298 K HA -0.240 4.072 4.320 -0.013 0.000 0.218 298 K C 1.940 178.436 176.600 -0.173 0.000 1.055 298 K CA 1.785 57.973 56.287 -0.165 0.000 0.941 298 K CB -0.240 32.170 32.500 -0.150 0.000 0.722 298 K HN 0.540 nan 8.250 nan 0.000 0.458 299 K N 0.514 120.843 120.400 -0.120 0.000 2.074 299 K HA -0.145 4.168 4.320 -0.013 0.000 0.209 299 K C 2.316 178.861 176.600 -0.093 0.000 1.048 299 K CA 1.223 57.450 56.287 -0.101 0.000 0.926 299 K CB -0.308 32.157 32.500 -0.059 0.000 0.713 299 K HN 0.212 nan 8.250 nan 0.000 0.444 300 L N 0.393 121.579 121.223 -0.062 0.000 2.209 300 L HA -0.031 4.301 4.340 -0.013 0.000 0.207 300 L C 2.272 179.129 176.870 -0.021 0.000 1.094 300 L CA 0.376 55.226 54.840 0.017 0.000 0.790 300 L CB -0.113 42.041 42.059 0.158 0.000 0.932 300 L HN 0.101 nan 8.230 nan 0.000 0.447 301 I N -0.519 119.892 120.570 -0.265 0.000 2.252 301 I HA -0.288 3.874 4.170 -0.013 0.000 0.245 301 I C 2.259 178.224 176.117 -0.255 0.000 1.102 301 I CA 1.301 62.326 61.300 -0.458 0.000 1.385 301 I CB -0.195 37.301 38.000 -0.840 0.000 1.064 301 I HN 0.236 nan 8.210 nan 0.000 0.414 302 L N 0.331 121.428 121.223 -0.210 0.000 2.072 302 L HA -0.163 4.169 4.340 -0.013 0.000 0.205 302 L C 2.414 179.211 176.870 -0.122 0.000 1.079 302 L CA 1.331 56.078 54.840 -0.154 0.000 0.752 302 L CB -0.505 41.427 42.059 -0.211 0.000 0.906 302 L HN 0.199 nan 8.230 nan 0.000 0.436 303 E N -0.193 119.931 120.200 -0.126 0.000 2.153 303 E HA -0.195 4.147 4.350 -0.013 0.000 0.194 303 E C 2.268 178.889 176.600 0.035 0.000 0.988 303 E CA 1.469 57.827 56.400 -0.070 0.000 0.811 303 E CB 0.018 29.688 29.700 -0.051 0.000 0.746 303 E HN 0.467 nan 8.360 nan 0.000 0.466 304 S N 0.013 115.737 115.700 0.041 0.000 2.470 304 S HA 0.006 4.468 4.470 -0.013 0.000 0.225 304 S C 1.928 176.579 174.600 0.086 0.000 1.006 304 S CA 0.163 58.407 58.200 0.073 0.000 0.934 304 S CB -0.119 63.143 63.200 0.102 0.000 0.778 304 S HN 0.142 nan 8.310 nan 0.000 0.517 305 L N 0.850 122.124 121.223 0.084 0.000 2.027 305 L HA -0.042 4.290 4.340 -0.013 0.000 0.206 305 L C 2.915 179.893 176.870 0.180 0.000 1.074 305 L CA 1.633 56.546 54.840 0.122 0.000 0.745 305 L CB -0.842 41.284 42.059 0.111 0.000 0.898 305 L HN 0.436 nan 8.230 nan 0.000 0.433 306 H N -0.205 118.883 119.070 0.031 0.000 2.387 306 H HA -0.219 4.329 4.556 -0.014 0.000 0.299 306 H C 2.241 177.597 175.328 0.047 0.000 1.099 306 H CA 1.448 57.522 56.048 0.043 0.000 1.315 306 H CB 0.183 29.960 29.762 0.026 0.000 1.380 306 H HN 0.266 nan 8.280 nan 0.000 0.513 307 K N 1.125 121.622 120.400 0.162 0.000 2.057 307 K HA -0.106 4.206 4.320 -0.013 0.000 0.207 307 K C 1.996 178.649 176.600 0.088 0.000 1.049 307 K CA 1.056 57.405 56.287 0.102 0.000 0.931 307 K CB 0.124 32.672 32.500 0.080 0.000 0.714 307 K HN 0.217 nan 8.250 nan 0.000 0.440 308 R N -1.151 119.408 120.500 0.100 0.000 2.313 308 R HA 0.048 4.380 4.340 -0.013 0.000 0.199 308 R C 0.959 177.331 176.300 0.121 0.000 0.958 308 R CA 0.624 56.788 56.100 0.105 0.000 1.047 308 R CB 0.452 30.822 30.300 0.117 0.000 0.955 308 R HN 0.471 nan 8.270 nan 0.000 0.481 309 G N 1.139 109.998 108.800 0.098 0.000 2.179 309 G HA2 -0.237 3.715 3.960 -0.013 0.000 0.220 309 G HA3 -0.237 3.715 3.960 -0.013 0.000 0.220 309 G C 0.151 175.131 174.900 0.133 0.000 0.990 309 G CA -0.524 44.622 45.100 0.077 0.000 0.646 309 G HN 0.219 nan 8.290 nan 0.000 0.517 310 I N 2.206 122.860 120.570 0.140 0.000 2.294 310 I HA 0.278 4.440 4.170 -0.013 0.000 0.295 310 I C 1.000 177.063 176.117 -0.091 0.000 1.098 310 I CA -0.322 61.058 61.300 0.133 0.000 1.277 310 I CB 0.764 38.846 38.000 0.137 0.000 1.434 310 I HN -0.010 nan 8.210 nan 0.000 0.498 311 L N 7.166 128.295 121.223 -0.156 0.000 2.533 311 L HA 0.312 4.644 4.340 -0.013 0.000 0.239 311 L C 1.139 177.921 176.870 -0.146 0.000 1.376 311 L CA -0.376 54.164 54.840 -0.500 0.000 1.240 311 L CB -0.618 41.298 42.059 -0.238 0.000 1.487 311 L HN 0.671 nan 8.230 nan 0.000 0.419 312 A N 1.499 124.306 122.820 -0.022 0.000 2.429 312 A HA 0.440 4.752 4.320 -0.013 0.000 0.242 312 A C 0.214 177.849 177.584 0.084 0.000 1.088 312 A CA 0.088 52.172 52.037 0.078 0.000 0.784 312 A CB 0.573 19.607 19.000 0.058 0.000 1.038 312 A HN 0.541 nan 8.150 nan 0.000 0.501 313 Q N -0.891 118.821 119.800 -0.146 0.000 2.553 313 Q HA 0.569 4.901 4.340 -0.013 0.000 0.293 313 Q C -1.643 174.065 176.000 -0.487 0.000 1.038 313 Q CA -0.639 54.948 55.803 -0.360 0.000 0.777 313 Q CB 2.166 30.478 28.738 -0.710 0.000 1.487 313 Q HN 0.507 nan 8.270 nan 0.000 0.426 314 V N 1.409 120.987 119.914 -0.559 0.000 2.487 314 V HA 0.424 4.536 4.120 -0.013 0.000 0.298 314 V C -1.268 174.447 176.094 -0.631 0.000 1.028 314 V CA -0.678 61.350 62.300 -0.454 0.000 0.860 314 V CB 1.391 33.069 31.823 -0.241 0.000 0.991 314 V HN 0.654 nan 8.190 nan 0.000 0.427 315 H N 4.331 123.254 119.070 -0.246 0.000 2.727 315 H HA 0.721 5.269 4.556 -0.013 0.000 0.330 315 H C -1.438 173.882 175.328 -0.014 0.000 0.986 315 H CA -0.367 55.331 56.048 -0.583 0.000 1.251 315 H CB 1.208 30.300 29.762 -1.118 0.000 1.493 315 H HN 0.610 nan 8.280 nan 0.000 0.515 316 Y N 0.280 120.812 120.300 0.387 0.000 2.588 316 Y HA 0.226 4.768 4.550 -0.013 0.000 0.343 316 Y C -0.046 175.833 175.900 -0.036 0.000 1.065 316 Y CA -1.348 56.884 58.100 0.221 0.000 1.038 316 Y CB 1.773 40.356 38.460 0.204 0.000 1.297 316 Y HN 0.416 nan 8.280 nan 0.000 0.467 317 K N 3.562 123.907 120.400 -0.091 0.000 2.436 317 K HA 0.183 4.495 4.320 -0.013 0.000 0.282 317 K C -2.653 173.484 176.600 -0.771 0.000 1.044 317 K CA -1.343 54.410 56.287 -0.890 0.000 1.028 317 K CB 0.321 32.388 32.500 -0.721 0.000 0.919 317 K HN 0.218 nan 8.250 nan 0.000 0.474 318 P HA -0.062 nan 4.420 nan 0.000 0.264 318 P C 0.518 177.119 177.300 -1.165 0.000 1.193 318 P CA 0.267 62.771 63.100 -0.994 0.000 0.763 318 P CB 0.434 31.406 31.700 -1.212 0.000 0.810 319 I N 2.928 122.903 120.570 -0.991 0.000 2.208 319 I HA -0.319 3.843 4.170 -0.013 0.000 0.245 319 I C 2.067 177.693 176.117 -0.818 0.000 1.097 319 I CA 1.747 62.563 61.300 -0.807 0.000 1.363 319 I CB -0.737 36.835 38.000 -0.713 0.000 1.051 319 I HN 0.496 nan 8.210 nan 0.000 0.413 320 Y N 0.743 120.569 120.300 -0.790 0.000 2.403 320 Y HA -0.174 4.368 4.550 -0.013 0.000 0.291 320 Y C 2.253 178.063 175.900 -0.150 0.000 1.143 320 Y CA 0.572 58.475 58.100 -0.329 0.000 1.257 320 Y CB -1.094 37.184 38.460 -0.304 0.000 0.984 320 Y HN 0.199 nan 8.280 nan 0.000 0.550 321 Q N -0.170 119.387 119.800 -0.406 0.000 2.369 321 Q HA -0.076 4.256 4.340 -0.013 0.000 0.206 321 Q C -0.397 175.485 176.000 -0.197 0.000 0.963 321 Q CA 0.268 55.909 55.803 -0.271 0.000 0.894 321 Q CB -0.133 28.280 28.738 -0.542 0.000 0.965 321 Q HN 0.508 nan 8.270 nan 0.000 0.475 322 Y N 1.560 121.808 120.300 -0.086 0.000 2.526 322 Y HA -0.104 4.438 4.550 -0.013 0.000 0.330 322 Y C 1.606 177.577 175.900 0.118 0.000 1.156 322 Y CA 0.141 58.248 58.100 0.012 0.000 1.419 322 Y CB 0.287 38.763 38.460 0.026 0.000 1.250 322 Y HN 0.083 nan 8.280 nan 0.000 0.540 323 Q N 1.694 121.645 119.800 0.252 0.000 2.065 323 Q HA -0.312 4.021 4.340 -0.013 0.000 0.213 323 Q C 2.088 178.188 176.000 0.166 0.000 1.012 323 Q CA 2.450 58.350 55.803 0.162 0.000 0.876 323 Q CB -0.228 28.578 28.738 0.114 0.000 0.954 323 Q HN 0.863 nan 8.270 nan 0.000 0.413 324 L N -0.046 121.286 121.223 0.182 0.000 2.064 324 L HA -0.250 4.082 4.340 -0.013 0.000 0.216 324 L C 1.953 178.839 176.870 0.026 0.000 1.077 324 L CA 1.980 56.865 54.840 0.076 0.000 0.766 324 L CB -0.654 41.432 42.059 0.045 0.000 0.890 324 L HN 0.319 nan 8.230 nan 0.000 0.435 325 Y N -1.227 119.170 120.300 0.162 0.000 2.516 325 Y HA -0.067 4.476 4.550 -0.013 0.000 0.291 325 Y C 2.538 178.564 175.900 0.210 0.000 1.131 325 Y CA 0.569 58.830 58.100 0.269 0.000 1.281 325 Y CB -0.300 38.404 38.460 0.406 0.000 1.013 325 Y HN 0.284 nan 8.280 nan 0.000 0.554 326 Q N 0.187 120.137 119.800 0.249 0.000 1.994 326 Q HA -0.158 4.174 4.340 -0.013 0.000 0.198 326 Q C 2.084 178.106 176.000 0.036 0.000 0.976 326 Q CA 1.119 57.011 55.803 0.148 0.000 0.828 326 Q CB -0.583 28.226 28.738 0.118 0.000 0.894 326 Q HN 0.457 nan 8.270 nan 0.000 0.432 327 Q N 0.303 120.096 119.800 -0.011 0.000 2.242 327 Q HA -0.156 4.176 4.340 -0.013 0.000 0.211 327 Q C 2.166 178.056 176.000 -0.184 0.000 0.992 327 Q CA 1.231 56.986 55.803 -0.079 0.000 0.889 327 Q CB -0.296 28.391 28.738 -0.085 0.000 0.913 327 Q HN 0.372 nan 8.270 nan 0.000 0.422 328 L N -2.344 118.679 121.223 -0.333 0.000 2.269 328 L HA 0.062 4.394 4.340 -0.013 0.000 0.200 328 L C 1.396 177.817 176.870 -0.749 0.000 1.069 328 L CA 0.475 54.872 54.840 -0.739 0.000 0.804 328 L CB 0.107 41.370 42.059 -1.326 0.000 0.987 328 L HN 0.074 nan 8.230 nan 0.000 0.468 329 F N -1.857 118.131 119.950 0.065 0.000 2.767 329 F HA 0.250 4.769 4.527 -0.014 0.000 0.323 329 F C 0.997 176.843 175.800 0.078 0.000 1.091 329 F CA -0.247 57.802 58.000 0.081 0.000 1.192 329 F CB -0.131 38.949 39.000 0.133 0.000 1.056 329 F HN -0.038 nan 8.300 nan 0.000 0.571 330 N N -0.447 118.361 118.700 0.181 0.000 2.809 330 N HA -0.212 4.520 4.740 -0.013 0.000 0.244 330 N C -0.243 175.335 175.510 0.113 0.000 1.018 330 N CA 1.089 54.211 53.050 0.120 0.000 0.917 330 N CB -1.393 37.135 38.487 0.069 0.000 1.130 330 N HN 0.151 nan 8.380 nan 0.000 0.591 331 T N 0.599 115.251 114.554 0.163 0.000 2.259 331 T HA -0.008 4.334 4.350 -0.013 0.000 0.176 331 T C 0.519 175.148 174.700 -0.119 0.000 1.032 331 T CA 0.828 62.955 62.100 0.043 0.000 1.254 331 T CB 0.067 68.990 68.868 0.091 0.000 0.967 331 T HN 0.446 nan 8.240 nan 0.000 0.419 332 A N 6.253 128.986 122.820 -0.145 0.000 2.362 332 A HA 0.550 4.862 4.320 -0.013 0.000 0.276 332 A C -1.562 175.811 177.584 -0.351 0.000 1.153 332 A CA -1.658 50.277 52.037 -0.171 0.000 0.813 332 A CB -0.164 18.783 19.000 -0.087 0.000 1.081 332 A HN 0.623 nan 8.150 nan 0.000 0.507 333 P HA -0.004 nan 4.420 nan 0.000 0.266 333 P C -0.778 176.397 177.300 -0.209 0.000 1.162 333 P CA 0.708 63.605 63.100 -0.339 0.000 0.758 333 P CB 0.205 31.888 31.700 -0.029 0.000 0.774 334 L N 3.151 124.315 121.223 -0.099 0.000 2.317 334 L HA 0.272 4.604 4.340 -0.013 0.000 0.281 334 L C 1.897 178.806 176.870 0.064 0.000 1.024 334 L CA -0.570 54.269 54.840 -0.002 0.000 0.810 334 L CB 1.437 43.514 42.059 0.030 0.000 1.240 334 L HN 0.430 nan 8.230 nan 0.000 0.427 335 K N 0.351 120.782 120.400 0.052 0.000 2.097 335 K HA -0.129 4.183 4.320 -0.013 0.000 0.205 335 K C 1.664 178.320 176.600 0.093 0.000 1.050 335 K CA 1.648 57.981 56.287 0.077 0.000 0.938 335 K CB -0.215 32.326 32.500 0.067 0.000 0.718 335 K HN 0.660 nan 8.250 nan 0.000 0.442 336 S N 1.484 117.228 115.700 0.074 0.000 2.368 336 S HA -0.006 4.456 4.470 -0.013 0.000 0.224 336 S C 2.426 177.077 174.600 0.085 0.000 1.029 336 S CA 0.622 58.868 58.200 0.077 0.000 0.988 336 S CB -0.320 62.903 63.200 0.038 0.000 0.838 336 S HN 0.431 nan 8.310 nan 0.000 0.462 337 A N 1.842 124.699 122.820 0.063 0.000 1.929 337 A HA 0.033 4.345 4.320 -0.013 0.000 0.216 337 A C 2.266 179.873 177.584 0.038 0.000 1.176 337 A CA 1.035 53.094 52.037 0.037 0.000 0.628 337 A CB -0.417 18.594 19.000 0.019 0.000 0.816 337 A HN 0.440 nan 8.150 nan 0.000 0.444 338 E N 0.582 120.816 120.200 0.057 0.000 2.072 338 E HA -0.156 4.186 4.350 -0.013 0.000 0.191 338 E C 1.374 177.935 176.600 -0.065 0.000 0.985 338 E CA 1.266 57.666 56.400 -0.001 0.000 0.801 338 E CB -0.352 29.421 29.700 0.123 0.000 0.750 338 E HN 0.541 nan 8.360 nan 0.000 0.452 339 D N 0.519 120.961 120.400 0.070 0.000 2.088 339 D HA -0.157 4.475 4.640 -0.013 0.000 0.191 339 D C 1.766 178.040 176.300 -0.043 0.000 0.992 339 D CA 0.733 54.772 54.000 0.063 0.000 0.831 339 D CB -0.723 40.202 40.800 0.207 0.000 0.973 339 D HN 0.069 nan 8.370 nan 0.000 0.447 340 F N 0.502 120.415 119.950 -0.062 0.000 2.085 340 F HA -0.364 4.156 4.527 -0.012 0.000 0.299 340 F C 2.367 178.088 175.800 -0.132 0.000 1.096 340 F CA 1.594 59.545 58.000 -0.081 0.000 1.227 340 F CB -0.487 38.455 39.000 -0.096 0.000 0.983 340 F HN 0.013 nan 8.300 nan 0.000 0.482 341 Y N 0.553 120.760 120.300 -0.155 0.000 2.114 341 Y HA -0.316 4.227 4.550 -0.012 0.000 0.282 341 Y C 2.491 178.110 175.900 -0.468 0.000 1.165 341 Y CA 2.502 60.405 58.100 -0.329 0.000 1.148 341 Y CB -1.227 36.971 38.460 -0.436 0.000 0.972 341 Y HN 0.299 nan 8.280 nan 0.000 0.504 342 H N -1.066 117.637 119.070 -0.612 0.000 2.428 342 H HA 0.079 4.628 4.556 -0.013 0.000 0.296 342 H C 2.270 177.156 175.328 -0.738 0.000 1.062 342 H CA 0.874 56.387 56.048 -0.892 0.000 1.350 342 H CB -0.142 28.891 29.762 -1.215 0.000 1.403 342 H HN 0.416 nan 8.280 nan 0.000 0.533 343 A N 0.752 123.269 122.820 -0.505 0.000 1.929 343 A HA -0.092 4.220 4.320 -0.013 0.000 0.216 343 A C 1.324 178.769 177.584 -0.230 0.000 1.176 343 A CA 0.501 52.497 52.037 -0.069 0.000 0.628 343 A CB 0.060 19.092 19.000 0.054 0.000 0.816 343 A HN 0.247 nan 8.150 nan 0.000 0.444 344 E N 0.327 120.260 120.200 -0.446 0.000 2.316 344 E HA 0.443 4.785 4.350 -0.013 0.000 0.275 344 E C -1.331 175.081 176.600 -0.313 0.000 1.029 344 E CA 0.048 56.172 56.400 -0.460 0.000 0.871 344 E CB 0.419 29.749 29.700 -0.617 0.000 1.022 344 E HN 0.421 nan 8.360 nan 0.000 0.418 345 I N 2.205 122.610 120.570 -0.275 0.000 2.533 345 I HA 0.137 4.299 4.170 -0.013 0.000 0.290 345 I C -0.344 175.651 176.117 -0.204 0.000 1.056 345 I CA -0.668 60.491 61.300 -0.235 0.000 1.057 345 I CB 2.220 40.092 38.000 -0.213 0.000 1.240 345 I HN 0.213 nan 8.210 nan 0.000 0.423 346 S N 6.421 122.024 115.700 -0.162 0.000 2.422 346 S HA 0.553 5.015 4.470 -0.013 0.000 0.298 346 S C -0.147 174.433 174.600 -0.034 0.000 1.118 346 S CA -0.626 57.529 58.200 -0.074 0.000 1.083 346 S CB 0.498 63.693 63.200 -0.010 0.000 0.971 346 S HN 0.315 nan 8.310 nan 0.000 0.478 347 L N 3.912 125.130 121.223 -0.010 0.000 2.399 347 L HA 0.393 4.725 4.340 -0.013 0.000 0.266 347 L C -2.245 174.704 176.870 0.131 0.000 1.114 347 L CA -2.508 52.329 54.840 -0.006 0.000 0.804 347 L CB 0.197 42.115 42.059 -0.236 0.000 1.146 347 L HN 0.279 nan 8.230 nan 0.000 0.451 348 P HA -0.039 nan 4.420 nan 0.000 0.262 348 P C -0.911 176.518 177.300 0.215 0.000 1.182 348 P CA 0.004 63.250 63.100 0.244 0.000 0.761 348 P CB 0.363 32.195 31.700 0.221 0.000 0.795 349 C N 4.902 124.323 119.300 0.202 0.000 2.833 349 C HA 0.631 5.083 4.460 -0.013 0.000 0.383 349 C C -1.180 173.885 174.990 0.125 0.000 1.058 349 C CA -0.113 58.969 59.018 0.107 0.000 1.259 349 C CB -0.834 27.003 27.740 0.162 0.000 1.726 349 C HN 0.964 nan 8.230 nan 0.000 0.484 350 H N 1.626 120.690 119.070 -0.009 0.000 2.950 350 H HA 0.620 5.168 4.556 -0.014 0.000 0.307 350 H C 0.304 175.618 175.328 -0.023 0.000 1.403 350 H CA -0.150 55.890 56.048 -0.014 0.000 1.145 350 H CB 0.817 30.564 29.762 -0.025 0.000 1.844 350 H HN 0.380 nan 8.280 nan 0.000 0.515 351 A N 0.339 123.231 122.820 0.119 0.000 2.070 351 A HA -0.128 4.184 4.320 -0.013 0.000 0.220 351 A C 1.066 178.662 177.584 0.020 0.000 1.159 351 A CA 1.528 53.583 52.037 0.030 0.000 0.656 351 A CB -0.559 18.486 19.000 0.076 0.000 0.800 351 A HN 0.647 nan 8.150 nan 0.000 0.453 352 N N -0.686 118.095 118.700 0.135 0.000 2.251 352 N HA 0.176 4.908 4.740 -0.013 0.000 0.217 352 N C -0.798 174.695 175.510 -0.028 0.000 1.124 352 N CA 0.009 53.128 53.050 0.116 0.000 0.843 352 N CB 0.377 39.010 38.487 0.244 0.000 1.024 352 N HN 0.326 nan 8.380 nan 0.000 0.501 353 L N 2.295 123.325 121.223 -0.321 0.000 2.264 353 L HA 0.283 4.615 4.340 -0.013 0.000 0.287 353 L C -0.005 176.722 176.870 -0.239 0.000 1.039 353 L CA -0.719 53.913 54.840 -0.347 0.000 0.829 353 L CB 0.335 42.009 42.059 -0.643 0.000 1.211 353 L HN 0.127 nan 8.230 nan 0.000 0.427 354 N N 3.356 121.971 118.700 -0.142 0.000 2.347 354 N HA 0.031 4.763 4.740 -0.013 0.000 0.253 354 N C 0.886 176.287 175.510 -0.183 0.000 1.274 354 N CA -0.478 52.494 53.050 -0.130 0.000 0.941 354 N CB 0.307 38.755 38.487 -0.064 0.000 1.200 354 N HN 0.479 nan 8.380 nan 0.000 0.514 355 L N -0.439 120.686 121.223 -0.162 0.000 2.013 355 L HA -0.177 4.155 4.340 -0.013 0.000 0.212 355 L C 2.316 179.076 176.870 -0.183 0.000 1.073 355 L CA 1.956 56.685 54.840 -0.185 0.000 0.753 355 L CB -0.901 41.075 42.059 -0.138 0.000 0.890 355 L HN 0.868 nan 8.230 nan 0.000 0.432 356 E N -1.091 119.033 120.200 -0.127 0.000 2.058 356 E HA -0.242 4.100 4.350 -0.013 0.000 0.194 356 E C 2.085 178.603 176.600 -0.136 0.000 0.997 356 E CA 1.656 57.993 56.400 -0.104 0.000 0.801 356 E CB -0.113 29.557 29.700 -0.051 0.000 0.746 356 E HN 0.600 nan 8.360 nan 0.000 0.450 357 S N 0.045 115.655 115.700 -0.151 0.000 2.359 357 S HA -0.171 4.291 4.470 -0.013 0.000 0.224 357 S C 2.079 176.414 174.600 -0.441 0.000 1.035 357 S CA 1.421 59.458 58.200 -0.272 0.000 1.018 357 S CB -0.305 62.754 63.200 -0.235 0.000 0.876 357 S HN 0.192 nan 8.310 nan 0.000 0.448 358 V N 1.867 121.513 119.914 -0.447 0.000 2.295 358 V HA -0.235 3.877 4.120 -0.013 0.000 0.246 358 V C 2.437 178.258 176.094 -0.456 0.000 1.049 358 V CA 1.742 63.677 62.300 -0.608 0.000 1.024 358 V CB -0.880 30.486 31.823 -0.761 0.000 0.648 358 V HN 0.479 nan 8.190 nan 0.000 0.447 359 Q N -0.109 119.497 119.800 -0.324 0.000 2.181 359 Q HA -0.188 4.144 4.340 -0.013 0.000 0.205 359 Q C 2.225 178.154 176.000 -0.119 0.000 0.980 359 Q CA 1.496 57.172 55.803 -0.212 0.000 0.862 359 Q CB -0.242 28.396 28.738 -0.168 0.000 0.905 359 Q HN 0.672 nan 8.270 nan 0.000 0.429 360 N N 0.354 118.979 118.700 -0.126 0.000 2.148 360 N HA -0.064 4.668 4.740 -0.013 0.000 0.186 360 N C 1.916 177.433 175.510 0.012 0.000 1.031 360 N CA 0.945 53.972 53.050 -0.037 0.000 0.848 360 N CB -0.031 38.441 38.487 -0.024 0.000 1.005 360 N HN 0.197 nan 8.380 nan 0.000 0.427 361 I N 1.764 122.269 120.570 -0.108 0.000 2.163 361 I HA -0.282 3.880 4.170 -0.013 0.000 0.243 361 I C 2.524 178.734 176.117 0.154 0.000 1.085 361 I CA 1.172 62.462 61.300 -0.016 0.000 1.347 361 I CB -0.353 37.576 38.000 -0.118 0.000 1.044 361 I HN 0.072 nan 8.210 nan 0.000 0.408 362 A N -0.006 122.898 122.820 0.140 0.000 1.865 362 A HA -0.312 4.000 4.320 -0.013 0.000 0.217 362 A C 2.369 180.101 177.584 0.247 0.000 1.191 362 A CA 2.025 54.173 52.037 0.185 0.000 0.623 362 A CB -1.199 17.693 19.000 -0.180 0.000 0.826 362 A HN 0.552 nan 8.150 nan 0.000 0.444 363 H N 0.229 119.345 119.070 0.077 0.000 2.289 363 H HA -0.125 4.423 4.556 -0.013 0.000 0.296 363 H C 2.301 177.713 175.328 0.139 0.000 1.091 363 H CA 2.079 58.186 56.048 0.098 0.000 1.274 363 H CB -0.084 29.704 29.762 0.044 0.000 1.364 363 H HN 0.457 nan 8.280 nan 0.000 0.490 364 S N -0.045 115.762 115.700 0.179 0.000 2.370 364 S HA -0.138 4.324 4.470 -0.013 0.000 0.226 364 S C 2.502 177.178 174.600 0.127 0.000 1.033 364 S CA 1.244 59.522 58.200 0.129 0.000 1.011 364 S CB -0.479 62.816 63.200 0.159 0.000 0.852 364 S HN 0.229 nan 8.310 nan 0.000 0.457 365 V N 2.199 122.238 119.914 0.208 0.000 2.287 365 V HA -0.203 3.909 4.120 -0.013 0.000 0.248 365 V C 2.205 178.492 176.094 0.321 0.000 1.053 365 V CA 1.689 64.160 62.300 0.284 0.000 1.027 365 V CB -0.778 31.248 31.823 0.339 0.000 0.646 365 V HN 0.424 nan 8.190 nan 0.000 0.447 366 L N -0.594 120.782 121.223 0.256 0.000 2.046 366 L HA -0.152 4.180 4.340 -0.013 0.000 0.208 366 L C 2.713 179.564 176.870 -0.031 0.000 1.077 366 L CA 1.292 56.200 54.840 0.113 0.000 0.747 366 L CB -0.642 41.517 42.059 0.166 0.000 0.896 366 L HN 0.245 nan 8.230 nan 0.000 0.432 367 K N -0.344 120.020 120.400 -0.059 0.000 2.097 367 K HA -0.103 4.209 4.320 -0.013 0.000 0.206 367 K C 2.100 178.698 176.600 -0.004 0.000 1.049 367 K CA 1.550 57.798 56.287 -0.065 0.000 0.933 367 K CB -0.962 31.479 32.500 -0.097 0.000 0.717 367 K HN 0.271 nan 8.250 nan 0.000 0.442 368 T N 0.959 115.535 114.554 0.037 0.000 2.821 368 T HA -0.051 4.291 4.350 -0.013 0.000 0.267 368 T C 1.736 176.443 174.700 0.012 0.000 1.046 368 T CA 1.043 63.173 62.100 0.050 0.000 1.139 368 T CB -0.257 68.623 68.868 0.019 0.000 0.871 368 T HN 0.059 nan 8.240 nan 0.000 0.454 369 F N 1.810 121.600 119.950 -0.266 0.000 2.259 369 F HA 0.059 4.580 4.527 -0.011 0.000 0.298 369 F C 2.950 178.492 175.800 -0.429 0.000 1.088 369 F CA 1.173 58.837 58.000 -0.560 0.000 1.358 369 F CB -0.775 37.548 39.000 -1.127 0.000 1.040 369 F HN 0.241 nan 8.300 nan 0.000 0.505 370 E N -0.002 120.045 120.200 -0.256 0.000 2.077 370 E HA -0.215 4.127 4.350 -0.013 0.000 0.193 370 E C 1.919 178.606 176.600 0.144 0.000 0.989 370 E CA 1.370 57.797 56.400 0.046 0.000 0.800 370 E CB -1.344 28.407 29.700 0.085 0.000 0.746 370 E HN 0.380 nan 8.360 nan 0.000 0.452 371 S N -1.032 114.719 115.700 0.084 0.000 2.881 371 S HA 0.385 4.847 4.470 -0.013 0.000 0.228 371 S C 0.049 174.530 174.600 -0.198 0.000 0.965 371 S CA -0.203 57.972 58.200 -0.042 0.000 0.998 371 S CB -0.861 62.267 63.200 -0.119 0.000 0.795 371 S HN 0.322 nan 8.310 nan 0.000 0.518 372 F N 0.000 120.010 119.950 0.100 0.000 2.286 372 F HA 0.000 4.531 4.527 0.006 0.000 0.279 372 F CA 0.000 58.102 58.000 0.170 0.000 1.383 372 F CB 0.000 39.164 39.000 0.274 0.000 1.145 372 F HN 0.000 nan 8.300 nan 0.000 0.574