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 1gp4_1_A DATA FIRST_RESID 2 DATA SEQUENCE VAVERVESLA KSGIISIPKE YIRPKEELES INDVFLEEKK EDGPQVPTID DATA SEQUENCE LKNIESDDEK IRENCIEELK KASLDWGVXH LINHGIPADL XERVKKAGEE DATA SEQUENCE FFSLSVEEKE KYANDQATGK IQGYGSKLAN NASGQLEWED YFFHLAYPEE DATA SEQUENCE KRDLSIWPKT PSDYIEATSE YAKCLRLLAT KVFKALSVGL GLEPDRLEKE DATA SEQUENCE VGGLEELLLQ XKINYYPKCP QPELALGVEA HTDVSALTFI LHNXVPGLQL DATA SEQUENCE FYEGKWVTAK CVPDSIVXHI GDTLEILSNG KYKSILHRGL VNKEKVRISW DATA SEQUENCE AVFCEPPKDK IVLKPLPEXV SVESPAKFPP RTFAQHIEHK LFGKEQE 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.089 176.094 -0.009 0.000 1.182 2 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 2 V CB 0.000 31.814 31.823 -0.014 0.000 1.184 3 A N 2.689 125.504 122.820 -0.009 0.000 2.301 3 A HA 0.885 5.204 4.320 -0.003 0.000 0.312 3 A C -0.365 177.212 177.584 -0.013 0.000 1.182 3 A CA -0.686 51.347 52.037 -0.006 0.000 0.826 3 A CB 1.547 20.546 19.000 -0.001 0.000 1.134 3 A HN 1.794 nan 8.150 nan 0.000 0.501 4 V N 2.968 122.875 119.914 -0.012 0.000 2.313 4 V HA 0.347 4.465 4.120 -0.003 0.000 0.278 4 V C -0.028 176.055 176.094 -0.018 0.000 1.017 4 V CA -0.227 62.059 62.300 -0.023 0.000 0.823 4 V CB 0.894 32.705 31.823 -0.020 0.000 1.010 4 V HN 0.960 nan 8.190 nan 0.000 0.443 5 E N 4.870 125.056 120.200 -0.023 0.000 2.185 5 E HA 0.453 4.801 4.350 -0.003 0.000 0.261 5 E C -0.649 175.927 176.600 -0.041 0.000 0.879 5 E CA -0.912 55.478 56.400 -0.016 0.000 0.756 5 E CB 1.031 30.735 29.700 0.008 0.000 1.152 5 E HN 0.476 nan 8.360 nan 0.000 0.416 6 R N 2.570 123.041 120.500 -0.049 0.000 2.490 6 R HA 0.139 4.477 4.340 -0.003 0.000 0.278 6 R C 1.053 177.280 176.300 -0.122 0.000 1.069 6 R CA -0.263 55.789 56.100 -0.080 0.000 1.080 6 R CB 0.913 31.212 30.300 -0.002 0.000 1.030 6 R HN 0.404 nan 8.270 nan 0.000 0.491 7 V N 1.873 121.663 119.914 -0.206 0.000 2.407 7 V HA -0.244 3.874 4.120 -0.003 0.000 0.248 7 V C 2.374 178.240 176.094 -0.380 0.000 1.055 7 V CA 2.005 64.016 62.300 -0.482 0.000 1.049 7 V CB -0.504 30.902 31.823 -0.695 0.000 0.662 7 V HN 0.782 nan 8.190 nan 0.000 0.455 8 E N 0.271 120.408 120.200 -0.106 0.000 2.085 8 E HA -0.218 4.131 4.350 -0.003 0.000 0.194 8 E C 2.321 178.928 176.600 0.012 0.000 0.994 8 E CA 1.673 58.104 56.400 0.051 0.000 0.801 8 E CB -0.054 29.769 29.700 0.206 0.000 0.743 8 E HN 0.634 nan 8.360 nan 0.000 0.453 9 S N 0.681 116.374 115.700 -0.012 0.000 2.355 9 S HA -0.156 4.312 4.470 -0.003 0.000 0.222 9 S C 1.849 176.435 174.600 -0.024 0.000 1.031 9 S CA 0.867 59.064 58.200 -0.005 0.000 0.993 9 S CB -0.305 62.894 63.200 -0.002 0.000 0.859 9 S HN 0.231 nan 8.310 nan 0.000 0.453 10 L N 1.848 123.017 121.223 -0.089 0.000 2.083 10 L HA -0.001 4.337 4.340 -0.003 0.000 0.209 10 L C 2.288 179.150 176.870 -0.013 0.000 1.083 10 L CA 1.634 56.420 54.840 -0.090 0.000 0.752 10 L CB -0.823 41.093 42.059 -0.238 0.000 0.899 10 L HN 0.288 nan 8.230 nan 0.000 0.433 11 A N -1.362 121.442 122.820 -0.027 0.000 2.121 11 A HA -0.125 4.193 4.320 -0.003 0.000 0.218 11 A C 1.931 179.590 177.584 0.124 0.000 1.154 11 A CA 1.352 53.484 52.037 0.159 0.000 0.679 11 A CB -0.332 18.778 19.000 0.184 0.000 0.795 11 A HN 0.517 nan 8.150 nan 0.000 0.458 12 K N -0.373 120.071 120.400 0.073 0.000 2.469 12 K HA 0.080 4.399 4.320 -0.003 0.000 0.204 12 K C 1.176 177.804 176.600 0.047 0.000 1.047 12 K CA 0.600 56.925 56.287 0.064 0.000 1.072 12 K CB 0.583 33.118 32.500 0.059 0.000 0.863 12 K HN 0.454 nan 8.250 nan 0.000 0.530 13 S N -0.113 115.614 115.700 0.044 0.000 2.562 13 S HA 0.081 4.549 4.470 -0.003 0.000 0.221 13 S C 1.472 176.094 174.600 0.037 0.000 0.975 13 S CA 0.484 58.704 58.200 0.035 0.000 0.918 13 S CB -0.002 63.216 63.200 0.030 0.000 0.772 13 S HN 0.417 nan 8.310 nan 0.000 0.531 14 G N 1.805 110.631 108.800 0.044 0.000 2.157 14 G HA2 -0.245 3.714 3.960 -0.003 0.000 0.248 14 G HA3 -0.245 3.714 3.960 -0.003 0.000 0.248 14 G C 0.084 175.007 174.900 0.037 0.000 0.979 14 G CA -0.055 45.068 45.100 0.037 0.000 0.650 14 G HN 1.021 nan 8.290 nan 0.000 0.529 15 I N -2.007 118.591 120.570 0.047 0.000 2.692 15 I HA 0.630 4.798 4.170 -0.003 0.000 0.284 15 I C 1.852 177.990 176.117 0.035 0.000 1.159 15 I CA 0.024 61.351 61.300 0.045 0.000 1.423 15 I CB 0.537 38.575 38.000 0.062 0.000 1.380 15 I HN 0.208 nan 8.210 nan 0.000 0.580 16 I N 3.217 123.800 120.570 0.022 0.000 3.081 16 I HA 0.134 4.302 4.170 -0.003 0.000 0.274 16 I C 1.331 177.445 176.117 -0.004 0.000 1.178 16 I CA 1.057 62.362 61.300 0.008 0.000 1.460 16 I CB -0.321 37.683 38.000 0.006 0.000 1.137 16 I HN 0.787 nan 8.210 nan 0.000 0.443 17 S N 0.386 116.089 115.700 0.005 0.000 2.513 17 S HA 0.705 5.173 4.470 -0.003 0.000 0.299 17 S C -0.239 174.371 174.600 0.016 0.000 1.087 17 S CA -0.547 57.651 58.200 -0.004 0.000 1.012 17 S CB 1.076 64.279 63.200 0.005 0.000 1.044 17 S HN 0.812 nan 8.310 nan 0.000 0.485 18 I N 1.813 122.379 120.570 -0.006 0.000 2.720 18 I HA 0.525 4.693 4.170 -0.003 0.000 0.287 18 I C -2.505 173.689 176.117 0.127 0.000 1.090 18 I CA -2.062 59.268 61.300 0.049 0.000 1.384 18 I CB 0.018 37.992 38.000 -0.044 0.000 1.420 18 I HN 0.353 nan 8.210 nan 0.000 0.575 19 P HA 0.140 nan 4.420 nan 0.000 0.270 19 P C 0.584 178.039 177.300 0.259 0.000 1.223 19 P CA 0.085 63.333 63.100 0.247 0.000 0.785 19 P CB 0.638 32.543 31.700 0.341 0.000 0.923 20 K N 1.825 122.316 120.400 0.153 0.000 2.074 20 K HA -0.239 4.080 4.320 -0.003 0.000 0.209 20 K C 1.643 178.294 176.600 0.085 0.000 1.048 20 K CA 2.156 58.502 56.287 0.099 0.000 0.926 20 K CB -1.677 30.855 32.500 0.053 0.000 0.713 20 K HN 0.621 nan 8.250 nan 0.000 0.444 21 E N -0.562 119.674 120.200 0.059 0.000 2.267 21 E HA -0.128 4.220 4.350 -0.003 0.000 0.197 21 E C 1.500 177.993 176.600 -0.180 0.000 0.998 21 E CA 1.332 57.676 56.400 -0.093 0.000 0.830 21 E CB -0.397 29.183 29.700 -0.201 0.000 0.751 21 E HN 0.843 nan 8.360 nan 0.000 0.491 22 Y N -0.220 120.130 120.300 0.083 0.000 2.500 22 Y HA 0.233 4.781 4.550 -0.004 0.000 0.270 22 Y C 0.608 176.544 175.900 0.060 0.000 1.134 22 Y CA -0.294 57.878 58.100 0.120 0.000 1.293 22 Y CB 0.278 38.894 38.460 0.260 0.000 1.063 22 Y HN -0.078 nan 8.280 nan 0.000 0.534 23 I N 2.153 122.810 120.570 0.145 0.000 2.441 23 I HA 0.118 4.287 4.170 -0.003 0.000 0.287 23 I C 0.071 176.202 176.117 0.024 0.000 1.049 23 I CA -0.674 60.665 61.300 0.066 0.000 1.381 23 I CB 0.526 38.553 38.000 0.045 0.000 1.409 23 I HN -0.061 nan 8.210 nan 0.000 0.523 24 R N 5.720 126.223 120.500 0.004 0.000 2.615 24 R HA 0.376 4.715 4.340 -0.003 0.000 0.270 24 R C -2.350 173.939 176.300 -0.018 0.000 1.081 24 R CA -2.216 53.874 56.100 -0.016 0.000 1.154 24 R CB -0.543 29.737 30.300 -0.034 0.000 1.063 24 R HN 0.258 nan 8.270 nan 0.000 0.519 25 P HA 0.028 nan 4.420 nan 0.000 0.269 25 P C 0.751 178.042 177.300 -0.015 0.000 1.215 25 P CA 0.346 63.434 63.100 -0.018 0.000 0.780 25 P CB 0.421 32.108 31.700 -0.022 0.000 0.898 26 K N 2.209 122.603 120.400 -0.010 0.000 2.089 26 K HA -0.274 4.045 4.320 -0.003 0.000 0.210 26 K C 1.679 178.277 176.600 -0.002 0.000 1.048 26 K CA 2.431 58.714 56.287 -0.007 0.000 0.926 26 K CB -1.754 30.744 32.500 -0.004 0.000 0.714 26 K HN 0.641 nan 8.250 nan 0.000 0.448 27 E N 0.084 120.284 120.200 -0.001 0.000 2.110 27 E HA -0.133 4.215 4.350 -0.003 0.000 0.193 27 E C 2.079 178.688 176.600 0.015 0.000 0.988 27 E CA 1.398 57.803 56.400 0.009 0.000 0.804 27 E CB -0.117 29.588 29.700 0.007 0.000 0.745 27 E HN 0.843 nan 8.360 nan 0.000 0.458 28 E N 0.609 120.809 120.200 0.001 0.000 2.107 28 E HA -0.108 4.240 4.350 -0.003 0.000 0.191 28 E C 1.850 178.437 176.600 -0.021 0.000 0.982 28 E CA 0.476 56.872 56.400 -0.006 0.000 0.809 28 E CB -0.039 29.643 29.700 -0.030 0.000 0.756 28 E HN 0.219 nan 8.360 nan 0.000 0.459 29 L N 1.006 122.216 121.223 -0.023 0.000 2.127 29 L HA -0.203 4.135 4.340 -0.003 0.000 0.211 29 L C 2.216 179.077 176.870 -0.016 0.000 1.089 29 L CA 1.329 56.151 54.840 -0.029 0.000 0.757 29 L CB -0.454 41.592 42.059 -0.023 0.000 0.899 29 L HN 0.209 nan 8.230 nan 0.000 0.434 30 E N -0.164 120.040 120.200 0.006 0.000 2.265 30 E HA -0.182 4.166 4.350 -0.003 0.000 0.196 30 E C 2.096 178.721 176.600 0.042 0.000 0.996 30 E CA 1.479 57.893 56.400 0.024 0.000 0.832 30 E CB -0.076 29.646 29.700 0.036 0.000 0.756 30 E HN 0.579 nan 8.360 nan 0.000 0.491 31 S N 0.127 115.855 115.700 0.047 0.000 2.548 31 S HA 0.112 4.580 4.470 -0.003 0.000 0.215 31 S C 0.815 175.409 174.600 -0.010 0.000 0.976 31 S CA -0.289 57.962 58.200 0.085 0.000 0.908 31 S CB -0.030 63.287 63.200 0.194 0.000 0.781 31 S HN 0.026 nan 8.310 nan 0.000 0.519 32 I N 3.379 123.913 120.570 -0.059 0.000 2.312 32 I HA 0.376 4.544 4.170 -0.003 0.000 0.291 32 I C -0.263 175.816 176.117 -0.064 0.000 1.031 32 I CA -0.496 60.742 61.300 -0.103 0.000 1.293 32 I CB 0.578 38.501 38.000 -0.128 0.000 1.403 32 I HN 0.176 nan 8.210 nan 0.000 0.484 33 N N 4.180 122.845 118.700 -0.059 0.000 2.890 33 N HA 0.223 4.961 4.740 -0.003 0.000 0.317 33 N C -0.874 174.600 175.510 -0.060 0.000 1.355 33 N CA -0.707 52.321 53.050 -0.037 0.000 0.803 33 N CB 0.830 39.315 38.487 -0.004 0.000 1.465 33 N HN 0.456 nan 8.380 nan 0.000 0.591 34 D N 1.030 121.409 120.400 -0.035 0.000 2.401 34 D HA -0.030 4.608 4.640 -0.003 0.000 0.254 34 D C 1.078 177.332 176.300 -0.078 0.000 1.192 34 D CA 0.081 54.058 54.000 -0.037 0.000 0.885 34 D CB 1.150 41.969 40.800 0.033 0.000 1.147 34 D HN 0.191 nan 8.370 nan 0.000 0.478 35 V N 5.397 125.188 119.914 -0.205 0.000 2.407 35 V HA -0.238 3.881 4.120 -0.003 0.000 0.248 35 V C 1.769 177.703 176.094 -0.267 0.000 1.055 35 V CA 1.620 63.743 62.300 -0.296 0.000 1.049 35 V CB -0.536 30.998 31.823 -0.480 0.000 0.662 35 V HN 0.582 nan 8.190 nan 0.000 0.455 36 F N -0.546 119.390 119.950 -0.024 0.000 2.186 36 F HA -0.078 4.447 4.527 -0.003 0.000 0.299 36 F C 2.101 177.898 175.800 -0.005 0.000 1.090 36 F CA 1.416 59.408 58.000 -0.013 0.000 1.307 36 F CB -0.276 38.716 39.000 -0.014 0.000 1.019 36 F HN 0.138 nan 8.300 nan 0.000 0.489 37 L N -0.376 120.937 121.223 0.150 0.000 2.044 37 L HA -0.148 4.190 4.340 -0.003 0.000 0.205 37 L C 2.501 179.409 176.870 0.062 0.000 1.075 37 L CA 1.073 55.969 54.840 0.092 0.000 0.747 37 L CB -0.637 41.461 42.059 0.066 0.000 0.903 37 L HN 0.062 nan 8.230 nan 0.000 0.435 38 E N 0.256 120.478 120.200 0.036 0.000 2.085 38 E HA -0.299 4.049 4.350 -0.003 0.000 0.194 38 E C 1.970 178.592 176.600 0.038 0.000 0.994 38 E CA 1.394 57.813 56.400 0.033 0.000 0.801 38 E CB -0.179 29.528 29.700 0.011 0.000 0.743 38 E HN 0.530 nan 8.360 nan 0.000 0.453 39 E N 1.016 121.233 120.200 0.028 0.000 2.118 39 E HA -0.222 4.126 4.350 -0.003 0.000 0.195 39 E C 2.236 178.868 176.600 0.053 0.000 0.992 39 E CA 1.866 58.288 56.400 0.038 0.000 0.804 39 E CB 0.028 29.757 29.700 0.048 0.000 0.741 39 E HN 0.177 nan 8.360 nan 0.000 0.458 40 K N 1.718 122.157 120.400 0.065 0.000 2.097 40 K HA -0.051 4.268 4.320 -0.003 0.000 0.205 40 K C 1.199 177.824 176.600 0.043 0.000 1.050 40 K CA 1.155 57.475 56.287 0.055 0.000 0.938 40 K CB -0.620 31.916 32.500 0.059 0.000 0.718 40 K HN 0.059 nan 8.250 nan 0.000 0.442 41 K N 1.032 121.460 120.400 0.046 0.000 2.472 41 K HA 0.002 4.321 4.320 -0.003 0.000 0.280 41 K C -0.241 176.385 176.600 0.042 0.000 1.028 41 K CA 0.472 56.786 56.287 0.045 0.000 1.045 41 K CB 0.414 32.946 32.500 0.053 0.000 0.902 41 K HN 0.510 nan 8.250 nan 0.000 0.478 42 E N 1.814 122.035 120.200 0.036 0.000 2.624 42 E HA 0.039 4.387 4.350 -0.003 0.000 0.210 42 E C -0.738 175.885 176.600 0.037 0.000 0.997 42 E CA -0.124 56.295 56.400 0.031 0.000 0.999 42 E CB 0.595 30.307 29.700 0.020 0.000 1.040 42 E HN 0.490 nan 8.360 nan 0.000 0.469 43 D N 1.003 121.431 120.400 0.046 0.000 2.283 43 D HA 0.372 5.010 4.640 -0.003 0.000 0.248 43 D C 0.913 177.254 176.300 0.068 0.000 1.072 43 D CA 0.243 54.274 54.000 0.050 0.000 0.929 43 D CB 1.556 42.385 40.800 0.048 0.000 1.182 43 D HN 0.176 nan 8.370 nan 0.000 0.433 44 G N 1.598 110.442 108.800 0.072 0.000 2.828 44 G HA2 -0.163 3.796 3.960 -0.003 0.000 0.463 44 G HA3 -0.163 3.796 3.960 -0.003 0.000 0.463 44 G C -2.673 172.305 174.900 0.130 0.000 1.394 44 G CA -1.194 43.965 45.100 0.099 0.000 0.862 44 G HN 0.410 nan 8.290 nan 0.000 0.540 45 P HA 0.260 nan 4.420 nan 0.000 0.266 45 P C -0.319 177.125 177.300 0.239 0.000 1.195 45 P CA 0.282 63.547 63.100 0.275 0.000 0.768 45 P CB 0.562 32.502 31.700 0.401 0.000 0.838 46 Q N 0.998 120.842 119.800 0.074 0.000 2.377 46 Q HA 0.355 4.693 4.340 -0.003 0.000 0.271 46 Q C -0.628 174.930 176.000 -0.737 0.000 1.077 46 Q CA -1.067 54.636 55.803 -0.167 0.000 0.820 46 Q CB 1.790 30.458 28.738 -0.115 0.000 1.347 46 Q HN 0.136 nan 8.270 nan 0.000 0.444 47 V N 4.336 123.756 119.914 -0.823 0.000 2.617 47 V HA 0.058 4.176 4.120 -0.003 0.000 0.304 47 V C -1.717 173.924 176.094 -0.756 0.000 1.040 47 V CA -0.565 61.028 62.300 -1.179 0.000 1.149 47 V CB -0.013 31.460 31.823 -0.583 0.000 0.914 47 V HN 0.621 nan 8.190 nan 0.000 0.487 48 P HA 0.210 nan 4.420 nan 0.000 0.275 48 P C -0.469 176.704 177.300 -0.211 0.000 1.228 48 P CA -0.251 62.584 63.100 -0.443 0.000 0.786 48 P CB 0.746 32.192 31.700 -0.422 0.000 0.927 49 T N 3.565 118.052 114.554 -0.111 0.000 2.758 49 T HA 0.422 4.770 4.350 -0.003 0.000 0.285 49 T C 0.088 174.761 174.700 -0.044 0.000 0.981 49 T CA -0.289 61.792 62.100 -0.031 0.000 0.965 49 T CB 0.206 69.054 68.868 -0.034 0.000 0.927 49 T HN 0.190 nan 8.240 nan 0.000 0.448 50 I N 3.257 123.811 120.570 -0.026 0.000 2.378 50 I HA 0.316 4.484 4.170 -0.003 0.000 0.291 50 I C 0.096 176.210 176.117 -0.006 0.000 0.992 50 I CA -0.912 60.373 61.300 -0.024 0.000 1.154 50 I CB 1.644 39.623 38.000 -0.034 0.000 1.315 50 I HN 0.568 nan 8.210 nan 0.000 0.448 51 D N 6.860 127.252 120.400 -0.013 0.000 2.313 51 D HA 0.266 4.904 4.640 -0.003 0.000 0.239 51 D C 0.569 176.862 176.300 -0.013 0.000 1.142 51 D CA -0.208 53.782 54.000 -0.017 0.000 0.847 51 D CB 1.321 42.105 40.800 -0.025 0.000 1.082 51 D HN 0.426 nan 8.370 nan 0.000 0.480 52 L N 3.905 125.123 121.223 -0.009 0.000 2.628 52 L HA 0.114 4.452 4.340 -0.003 0.000 0.229 52 L C 2.220 179.080 176.870 -0.017 0.000 1.137 52 L CA -0.146 54.693 54.840 -0.003 0.000 0.909 52 L CB 0.024 42.097 42.059 0.022 0.000 1.137 52 L HN 0.346 nan 8.230 nan 0.000 0.470 53 K N 1.151 121.531 120.400 -0.032 0.000 2.089 53 K HA -0.183 4.135 4.320 -0.003 0.000 0.210 53 K C 1.086 177.672 176.600 -0.023 0.000 1.048 53 K CA 1.589 57.853 56.287 -0.037 0.000 0.926 53 K CB 0.164 32.638 32.500 -0.043 0.000 0.714 53 K HN 0.340 nan 8.250 nan 0.000 0.448 54 N N 0.786 119.477 118.700 -0.016 0.000 2.251 54 N HA 0.012 4.750 4.740 -0.003 0.000 0.217 54 N C 1.089 176.597 175.510 -0.003 0.000 1.124 54 N CA 0.082 53.127 53.050 -0.009 0.000 0.843 54 N CB 0.322 38.804 38.487 -0.007 0.000 1.024 54 N HN 0.297 nan 8.380 nan 0.000 0.501 55 I N 0.779 121.347 120.570 -0.002 0.000 2.335 55 I HA -0.181 3.988 4.170 -0.003 0.000 0.251 55 I C 0.143 176.264 176.117 0.007 0.000 1.129 55 I CA 1.555 62.857 61.300 0.004 0.000 1.402 55 I CB 0.359 38.362 38.000 0.005 0.000 1.069 55 I HN 0.021 nan 8.210 nan 0.000 0.424 56 E N 0.470 120.672 120.200 0.003 0.000 3.646 56 E HA 0.140 4.488 4.350 -0.003 0.000 0.211 56 E C -0.361 176.241 176.600 0.002 0.000 1.034 56 E CA -0.195 56.208 56.400 0.005 0.000 1.341 56 E CB 0.681 30.383 29.700 0.004 0.000 1.202 56 E HN 0.181 nan 8.360 nan 0.000 0.447 57 S N 0.636 116.337 115.700 0.002 0.000 2.601 57 S HA 0.054 4.523 4.470 -0.003 0.000 0.271 57 S C 0.929 175.530 174.600 0.003 0.000 1.305 57 S CA -0.438 57.762 58.200 -0.000 0.000 1.022 57 S CB 0.851 64.050 63.200 -0.002 0.000 0.940 57 S HN 0.171 nan 8.310 nan 0.000 0.525 58 D N 1.157 121.558 120.400 0.001 0.000 2.224 58 D HA -0.061 4.577 4.640 -0.003 0.000 0.205 58 D C 0.134 176.436 176.300 0.003 0.000 0.965 58 D CA 0.693 54.694 54.000 0.003 0.000 0.852 58 D CB -0.138 40.663 40.800 0.001 0.000 0.947 58 D HN 0.599 nan 8.370 nan 0.000 0.494 59 D N 1.027 121.428 120.400 0.002 0.000 2.348 59 D HA 0.068 4.706 4.640 -0.003 0.000 0.259 59 D C 1.322 177.625 176.300 0.005 0.000 1.296 59 D CA 0.245 54.247 54.000 0.003 0.000 0.931 59 D CB 0.785 41.585 40.800 0.001 0.000 1.067 59 D HN 0.217 nan 8.370 nan 0.000 0.503 60 E N 4.053 124.257 120.200 0.006 0.000 2.065 60 E HA -0.336 4.012 4.350 -0.003 0.000 0.201 60 E C 2.113 178.719 176.600 0.009 0.000 1.016 60 E CA 2.782 59.187 56.400 0.009 0.000 0.818 60 E CB -1.037 28.668 29.700 0.009 0.000 0.749 60 E HN 0.664 nan 8.360 nan 0.000 0.453 61 K N 0.413 120.818 120.400 0.008 0.000 2.032 61 K HA 0.024 4.342 4.320 -0.003 0.000 0.209 61 K C 2.371 178.975 176.600 0.008 0.000 1.048 61 K CA 1.592 57.884 56.287 0.008 0.000 0.927 61 K CB -0.824 31.680 32.500 0.007 0.000 0.712 61 K HN 0.575 nan 8.250 nan 0.000 0.441 62 I N -0.298 120.275 120.570 0.005 0.000 2.252 62 I HA -0.218 3.950 4.170 -0.003 0.000 0.245 62 I C 2.960 179.080 176.117 0.005 0.000 1.102 62 I CA 1.364 62.666 61.300 0.003 0.000 1.385 62 I CB -0.157 37.843 38.000 0.000 0.000 1.064 62 I HN 0.358 nan 8.210 nan 0.000 0.414 63 R N 1.106 121.610 120.500 0.007 0.000 2.073 63 R HA -0.182 4.156 4.340 -0.003 0.000 0.234 63 R C 2.167 178.475 176.300 0.014 0.000 1.134 63 R CA 1.643 57.749 56.100 0.009 0.000 0.952 63 R CB -0.093 30.214 30.300 0.011 0.000 0.850 63 R HN 0.374 nan 8.270 nan 0.000 0.433 64 E N -0.065 120.145 120.200 0.016 0.000 2.160 64 E HA -0.178 4.170 4.350 -0.003 0.000 0.195 64 E C 1.763 178.375 176.600 0.021 0.000 0.991 64 E CA 0.985 57.398 56.400 0.021 0.000 0.810 64 E CB -0.046 29.666 29.700 0.020 0.000 0.742 64 E HN 0.374 nan 8.360 nan 0.000 0.466 65 N N 0.647 119.356 118.700 0.015 0.000 2.120 65 N HA -0.165 4.573 4.740 -0.003 0.000 0.188 65 N C 1.983 177.501 175.510 0.014 0.000 1.024 65 N CA 0.946 54.005 53.050 0.014 0.000 0.852 65 N CB -0.766 37.726 38.487 0.009 0.000 1.003 65 N HN 0.223 nan 8.380 nan 0.000 0.424 66 C N 1.382 120.688 119.300 0.010 0.000 2.413 66 C HA -0.018 4.440 4.460 -0.003 0.000 0.278 66 C C 2.740 177.738 174.990 0.013 0.000 1.224 66 C CA 0.307 59.330 59.018 0.007 0.000 1.732 66 C CB -1.171 26.572 27.740 0.004 0.000 2.050 66 C HN 0.377 nan 8.230 nan 0.000 0.463 67 I N 0.799 121.381 120.570 0.020 0.000 2.194 67 I HA -0.197 3.971 4.170 -0.003 0.000 0.246 67 I C 2.598 178.738 176.117 0.038 0.000 1.093 67 I CA 2.197 63.514 61.300 0.029 0.000 1.355 67 I CB -0.681 37.341 38.000 0.038 0.000 1.046 67 I HN 0.468 nan 8.210 nan 0.000 0.413 68 E N 1.207 121.429 120.200 0.038 0.000 2.077 68 E HA -0.228 4.120 4.350 -0.003 0.000 0.193 68 E C 2.027 178.653 176.600 0.043 0.000 0.989 68 E CA 1.427 57.854 56.400 0.046 0.000 0.800 68 E CB -0.057 29.666 29.700 0.038 0.000 0.746 68 E HN 0.297 nan 8.360 nan 0.000 0.452 69 E N 0.087 120.303 120.200 0.028 0.000 2.077 69 E HA -0.163 4.185 4.350 -0.003 0.000 0.193 69 E C 2.123 178.732 176.600 0.015 0.000 0.989 69 E CA 0.869 57.281 56.400 0.020 0.000 0.800 69 E CB -0.494 29.210 29.700 0.006 0.000 0.746 69 E HN 0.295 nan 8.360 nan 0.000 0.452 70 L N 1.695 122.921 121.223 0.006 0.000 2.056 70 L HA -0.136 4.202 4.340 -0.003 0.000 0.207 70 L C 2.297 179.160 176.870 -0.013 0.000 1.078 70 L CA 1.922 56.751 54.840 -0.019 0.000 0.749 70 L CB -0.456 41.586 42.059 -0.028 0.000 0.901 70 L HN -0.035 nan 8.230 nan 0.000 0.433 71 K N -0.325 120.099 120.400 0.041 0.000 2.026 71 K HA -0.224 4.094 4.320 -0.003 0.000 0.208 71 K C 2.150 178.841 176.600 0.152 0.000 1.048 71 K CA 1.773 58.136 56.287 0.127 0.000 0.929 71 K CB -0.108 32.492 32.500 0.166 0.000 0.713 71 K HN 0.339 nan 8.250 nan 0.000 0.439 72 K N 0.031 120.497 120.400 0.110 0.000 2.063 72 K HA -0.144 4.174 4.320 -0.003 0.000 0.208 72 K C 2.201 178.882 176.600 0.134 0.000 1.048 72 K CA 1.406 57.763 56.287 0.118 0.000 0.928 72 K CB -0.192 32.361 32.500 0.089 0.000 0.713 72 K HN 0.241 nan 8.250 nan 0.000 0.442 73 A N 1.010 123.885 122.820 0.093 0.000 1.930 73 A HA -0.119 4.199 4.320 -0.003 0.000 0.217 73 A C 2.191 179.851 177.584 0.127 0.000 1.175 73 A CA 1.688 53.787 52.037 0.102 0.000 0.627 73 A CB -0.390 18.610 19.000 -0.001 0.000 0.815 73 A HN 0.170 nan 8.150 nan 0.000 0.443 74 S N -0.211 115.523 115.700 0.057 0.000 2.402 74 S HA -0.007 4.462 4.470 -0.003 0.000 0.229 74 S C 1.690 176.423 174.600 0.221 0.000 1.021 74 S CA 1.189 59.400 58.200 0.017 0.000 0.974 74 S CB -0.316 62.688 63.200 -0.326 0.000 0.800 74 S HN 0.511 nan 8.310 nan 0.000 0.484 75 L N 0.668 122.066 121.223 0.293 0.000 2.240 75 L HA -0.002 4.336 4.340 -0.003 0.000 0.211 75 L C 2.194 179.182 176.870 0.197 0.000 1.106 75 L CA 0.887 55.900 54.840 0.289 0.000 0.793 75 L CB -0.232 41.964 42.059 0.229 0.000 0.927 75 L HN 0.229 nan 8.230 nan 0.000 0.446 76 D N -0.934 119.592 120.400 0.210 0.000 2.584 76 D HA -0.113 4.526 4.640 -0.003 0.000 0.254 76 D C 1.896 178.321 176.300 0.208 0.000 1.085 76 D CA 1.037 55.157 54.000 0.201 0.000 0.971 76 D CB -0.058 40.905 40.800 0.271 0.000 1.103 76 D HN 0.076 nan 8.370 nan 0.000 0.453 77 W N 0.231 121.606 121.300 0.125 0.000 2.525 77 W HA 0.292 4.950 4.660 -0.003 0.000 0.288 77 W C 1.785 178.340 176.519 0.061 0.000 1.200 77 W CA 1.406 58.802 57.345 0.085 0.000 1.349 77 W CB -0.195 29.204 29.460 -0.100 0.000 1.102 77 W HN 0.325 nan 8.180 nan 0.000 0.558 78 G N -0.015 108.937 108.800 0.252 0.000 2.179 78 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.260 78 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.260 78 G C -0.164 174.764 174.900 0.047 0.000 0.977 78 G CA 0.350 45.534 45.100 0.141 0.000 0.641 78 G HN 0.437 nan 8.290 nan 0.000 0.533 82 L N 5.051 126.348 121.223 0.124 0.000 2.312 82 L HA 0.597 4.936 4.340 -0.003 0.000 0.281 82 L C 0.134 177.149 176.870 0.243 0.000 1.070 82 L CA -0.747 54.181 54.840 0.147 0.000 0.805 82 L CB 0.876 43.034 42.059 0.165 0.000 1.174 82 L HN 0.529 nan 8.230 nan 0.000 0.434 83 I N -0.396 120.250 120.570 0.126 0.000 2.934 83 I HA 0.529 4.697 4.170 -0.003 0.000 0.306 83 I C -0.355 175.677 176.117 -0.142 0.000 1.110 83 I CA -0.886 60.416 61.300 0.003 0.000 1.019 83 I CB 2.053 40.037 38.000 -0.027 0.000 1.227 83 I HN 0.562 nan 8.210 nan 0.000 0.434 84 N N 2.451 120.942 118.700 -0.349 0.000 2.725 84 N HA -0.252 4.487 4.740 -0.003 0.000 0.251 84 N C 0.269 175.631 175.510 -0.247 0.000 1.031 84 N CA 1.451 54.323 53.050 -0.297 0.000 0.720 84 N CB -1.471 36.931 38.487 -0.141 0.000 0.930 84 N HN 0.962 nan 8.380 nan 0.000 0.543 85 H N -2.722 116.336 119.070 -0.020 0.000 2.539 85 H HA 0.403 4.958 4.556 -0.003 0.000 0.267 85 H C 1.714 177.013 175.328 -0.048 0.000 0.982 85 H CA 0.670 56.702 56.048 -0.027 0.000 1.146 85 H CB 0.063 29.817 29.762 -0.013 0.000 1.382 85 H HN 0.365 nan 8.280 nan 0.000 0.577 86 G N 0.554 109.347 108.800 -0.012 0.000 2.199 86 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.254 86 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.254 86 G C -0.072 174.882 174.900 0.091 0.000 0.982 86 G CA 0.159 45.274 45.100 0.024 0.000 0.632 86 G HN 0.312 nan 8.290 nan 0.000 0.529 87 I N 2.133 122.883 120.570 0.301 0.000 2.301 87 I HA 0.287 4.455 4.170 -0.003 0.000 0.292 87 I C -1.855 174.358 176.117 0.161 0.000 1.046 87 I CA -2.794 58.620 61.300 0.190 0.000 1.282 87 I CB 0.383 38.462 38.000 0.132 0.000 1.409 87 I HN -0.138 nan 8.210 nan 0.000 0.484 88 P HA -0.020 nan 4.420 nan 0.000 0.261 88 P C 0.778 178.086 177.300 0.014 0.000 1.173 88 P CA 0.207 63.320 63.100 0.022 0.000 0.760 88 P CB 0.757 32.458 31.700 0.002 0.000 0.783 89 A N 4.547 127.366 122.820 -0.001 0.000 1.940 89 A HA -0.226 4.092 4.320 -0.003 0.000 0.219 89 A C 1.872 179.420 177.584 -0.058 0.000 1.176 89 A CA 1.964 53.987 52.037 -0.022 0.000 0.631 89 A CB -0.963 18.019 19.000 -0.029 0.000 0.814 89 A HN 0.685 nan 8.150 nan 0.000 0.446 90 D N -0.324 120.046 120.400 -0.051 0.000 2.178 90 D HA -0.093 4.545 4.640 -0.003 0.000 0.202 90 D C 1.183 177.431 176.300 -0.087 0.000 0.974 90 D CA 0.640 54.602 54.000 -0.062 0.000 0.841 90 D CB -0.629 40.145 40.800 -0.044 0.000 0.953 90 D HN 0.354 nan 8.370 nan 0.000 0.478 94 R N 1.199 121.585 120.500 -0.190 0.000 2.092 94 R HA 0.008 4.346 4.340 -0.003 0.000 0.231 94 R C 2.254 178.433 176.300 -0.202 0.000 1.119 94 R CA 1.320 57.331 56.100 -0.149 0.000 0.970 94 R CB -0.025 30.208 30.300 -0.111 0.000 0.864 94 R HN -0.032 nan 8.270 nan 0.000 0.440 95 V N 1.660 121.367 119.914 -0.345 0.000 2.295 95 V HA -0.258 3.860 4.120 -0.003 0.000 0.246 95 V C 2.151 177.931 176.094 -0.525 0.000 1.049 95 V CA 1.755 63.781 62.300 -0.456 0.000 1.024 95 V CB -0.351 31.024 31.823 -0.747 0.000 0.648 95 V HN 0.310 nan 8.190 nan 0.000 0.447 96 K N 0.032 119.975 120.400 -0.761 0.000 2.097 96 K HA -0.222 4.096 4.320 -0.003 0.000 0.205 96 K C 2.221 178.771 176.600 -0.084 0.000 1.050 96 K CA 1.395 57.157 56.287 -0.875 0.000 0.938 96 K CB -0.195 31.787 32.500 -0.863 0.000 0.718 96 K HN 0.231 nan 8.250 nan 0.000 0.442 97 K N 1.628 121.984 120.400 -0.072 0.000 2.026 97 K HA -0.094 4.224 4.320 -0.003 0.000 0.208 97 K C 1.895 178.584 176.600 0.148 0.000 1.048 97 K CA 1.659 57.980 56.287 0.056 0.000 0.929 97 K CB -0.472 32.033 32.500 0.008 0.000 0.713 97 K HN 0.092 nan 8.250 nan 0.000 0.439 98 A N 0.029 122.927 122.820 0.130 0.000 1.933 98 A HA -0.027 4.291 4.320 -0.003 0.000 0.218 98 A C 2.415 180.236 177.584 0.396 0.000 1.175 98 A CA 1.921 54.095 52.037 0.229 0.000 0.628 98 A CB -1.333 17.781 19.000 0.190 0.000 0.814 98 A HN 0.504 nan 8.150 nan 0.000 0.444 99 G N -0.384 108.743 108.800 0.545 0.000 2.402 99 G HA2 -0.188 3.770 3.960 -0.003 0.000 0.216 99 G HA3 -0.188 3.770 3.960 -0.003 0.000 0.216 99 G C 1.403 176.683 174.900 0.632 0.000 1.162 99 G CA 0.942 46.508 45.100 0.778 0.000 0.777 99 G HN 0.657 nan 8.290 nan 0.000 0.539 100 E N 0.511 121.048 120.200 0.561 0.000 2.077 100 E HA -0.117 4.232 4.350 -0.003 0.000 0.193 100 E C 2.403 179.170 176.600 0.278 0.000 0.989 100 E CA 1.101 57.747 56.400 0.409 0.000 0.800 100 E CB -0.123 29.779 29.700 0.336 0.000 0.746 100 E HN 0.561 nan 8.360 nan 0.000 0.452 101 E N 0.211 120.548 120.200 0.228 0.000 2.077 101 E HA -0.188 4.160 4.350 -0.003 0.000 0.193 101 E C 1.869 178.498 176.600 0.048 0.000 0.989 101 E CA 0.853 57.328 56.400 0.125 0.000 0.800 101 E CB -0.183 29.589 29.700 0.119 0.000 0.746 101 E HN 0.191 nan 8.360 nan 0.000 0.452 102 F N 0.553 120.471 119.950 -0.052 0.000 2.102 102 F HA -0.176 4.349 4.527 -0.004 0.000 0.298 102 F C 1.753 177.310 175.800 -0.404 0.000 1.105 102 F CA 1.368 59.185 58.000 -0.304 0.000 1.239 102 F CB -0.257 38.439 39.000 -0.506 0.000 0.991 102 F HN -0.095 nan 8.300 nan 0.000 0.474 103 F N -0.028 119.762 119.950 -0.266 0.000 2.604 103 F HA -0.076 4.449 4.527 -0.004 0.000 0.298 103 F C 2.415 177.957 175.800 -0.430 0.000 1.131 103 F CA 1.035 58.736 58.000 -0.498 0.000 1.457 103 F CB -0.549 38.154 39.000 -0.494 0.000 1.095 103 F HN -0.113 nan 8.300 nan 0.000 0.574 104 S N 0.024 115.653 115.700 -0.118 0.000 2.522 104 S HA 0.077 4.546 4.470 -0.003 0.000 0.227 104 S C 0.967 175.462 174.600 -0.175 0.000 0.986 104 S CA 0.071 58.229 58.200 -0.071 0.000 0.929 104 S CB -0.262 62.940 63.200 0.003 0.000 0.769 104 S HN 0.090 nan 8.310 nan 0.000 0.529 105 L N 2.215 123.229 121.223 -0.349 0.000 2.476 105 L HA 0.123 4.461 4.340 -0.003 0.000 0.264 105 L C 1.031 177.706 176.870 -0.326 0.000 1.224 105 L CA -0.563 54.056 54.840 -0.367 0.000 0.821 105 L CB 0.140 41.851 42.059 -0.580 0.000 1.101 105 L HN 0.215 nan 8.230 nan 0.000 0.488 106 S N 0.270 115.830 115.700 -0.234 0.000 2.593 106 S HA 0.105 4.573 4.470 -0.003 0.000 0.269 106 S C 1.078 175.542 174.600 -0.227 0.000 1.334 106 S CA -0.932 57.165 58.200 -0.172 0.000 1.015 106 S CB 1.343 64.478 63.200 -0.107 0.000 0.912 106 S HN 0.345 nan 8.310 nan 0.000 0.541 107 V N 1.544 121.372 119.914 -0.144 0.000 2.332 107 V HA -0.186 3.932 4.120 -0.003 0.000 0.248 107 V C 2.774 178.803 176.094 -0.107 0.000 1.055 107 V CA 2.409 64.640 62.300 -0.115 0.000 1.038 107 V CB -1.253 30.578 31.823 0.013 0.000 0.651 107 V HN 1.059 nan 8.190 nan 0.000 0.450 108 E N -0.252 119.904 120.200 -0.073 0.000 2.085 108 E HA -0.258 4.090 4.350 -0.003 0.000 0.194 108 E C 2.267 178.824 176.600 -0.072 0.000 0.994 108 E CA 1.381 57.752 56.400 -0.048 0.000 0.801 108 E CB -0.022 29.656 29.700 -0.036 0.000 0.743 108 E HN 0.533 nan 8.360 nan 0.000 0.453 109 E N 0.688 120.816 120.200 -0.121 0.000 2.077 109 E HA -0.162 4.186 4.350 -0.003 0.000 0.193 109 E C 1.975 178.506 176.600 -0.114 0.000 0.989 109 E CA 0.984 57.316 56.400 -0.113 0.000 0.800 109 E CB -0.071 29.533 29.700 -0.159 0.000 0.746 109 E HN 0.286 nan 8.360 nan 0.000 0.452 110 K N 0.658 120.851 120.400 -0.345 0.000 2.211 110 K HA -0.099 4.220 4.320 -0.003 0.000 0.203 110 K C 1.765 178.270 176.600 -0.159 0.000 1.050 110 K CA 0.614 56.581 56.287 -0.533 0.000 0.945 110 K CB 0.061 31.727 32.500 -1.390 0.000 0.732 110 K HN 0.043 nan 8.250 nan 0.000 0.451 111 E N 1.159 121.345 120.200 -0.023 0.000 2.333 111 E HA -0.145 4.203 4.350 -0.003 0.000 0.198 111 E C 1.420 178.102 176.600 0.136 0.000 1.007 111 E CA 0.901 57.401 56.400 0.167 0.000 0.845 111 E CB 0.033 29.801 29.700 0.113 0.000 0.766 111 E HN 0.317 nan 8.360 nan 0.000 0.507 112 K N -0.183 120.268 120.400 0.085 0.000 2.362 112 K HA -0.117 4.201 4.320 -0.003 0.000 0.200 112 K C 0.891 177.430 176.600 -0.101 0.000 1.046 112 K CA 0.802 57.063 56.287 -0.044 0.000 0.952 112 K CB -0.017 32.394 32.500 -0.148 0.000 0.753 112 K HN 0.201 nan 8.250 nan 0.000 0.466 113 Y N 0.149 120.530 120.300 0.134 0.000 2.555 113 Y HA 0.301 4.849 4.550 -0.004 0.000 0.259 113 Y C 0.542 176.550 175.900 0.179 0.000 1.179 113 Y CA -0.874 57.351 58.100 0.208 0.000 1.230 113 Y CB 0.108 38.815 38.460 0.411 0.000 1.146 113 Y HN -0.106 nan 8.280 nan 0.000 0.526 114 A N 1.901 124.892 122.820 0.284 0.000 2.567 114 A HA 0.055 4.374 4.320 -0.003 0.000 0.240 114 A C 0.543 178.174 177.584 0.078 0.000 1.053 114 A CA -0.257 51.893 52.037 0.187 0.000 0.755 114 A CB -0.337 18.743 19.000 0.133 0.000 0.978 114 A HN 0.586 nan 8.150 nan 0.000 0.507 115 N N 0.863 119.567 118.700 0.007 0.000 2.327 115 N HA 0.425 5.163 4.740 -0.003 0.000 0.257 115 N C -0.821 174.694 175.510 0.007 0.000 1.281 115 N CA -0.245 52.810 53.050 0.008 0.000 0.942 115 N CB 0.488 38.976 38.487 0.002 0.000 1.199 115 N HN 0.516 nan 8.380 nan 0.000 0.532 116 D N -2.023 118.388 120.400 0.019 0.000 2.381 116 D HA 0.163 4.801 4.640 -0.003 0.000 0.245 116 D C -0.103 176.205 176.300 0.014 0.000 1.297 116 D CA -0.314 53.692 54.000 0.011 0.000 0.931 116 D CB 0.569 41.380 40.800 0.017 0.000 1.334 116 D HN 0.513 nan 8.370 nan 0.000 0.535 117 Q N 1.455 121.256 119.800 0.003 0.000 2.226 117 Q HA -0.107 4.231 4.340 -0.003 0.000 0.204 117 Q C 1.896 177.896 176.000 0.000 0.000 0.975 117 Q CA 1.330 57.133 55.803 0.001 0.000 0.866 117 Q CB 0.129 28.860 28.738 -0.012 0.000 0.915 117 Q HN 0.566 nan 8.270 nan 0.000 0.440 118 A N 0.874 123.692 122.820 -0.002 0.000 2.070 118 A HA -0.125 4.193 4.320 -0.003 0.000 0.220 118 A C 1.983 179.570 177.584 0.005 0.000 1.159 118 A CA 1.655 53.691 52.037 -0.001 0.000 0.656 118 A CB -0.348 18.650 19.000 -0.003 0.000 0.800 118 A HN 0.449 nan 8.150 nan 0.000 0.453 119 T N -5.722 108.839 114.554 0.011 0.000 3.132 119 T HA 0.458 4.806 4.350 -0.003 0.000 0.274 119 T C 1.171 175.886 174.700 0.025 0.000 1.011 119 T CA 0.914 63.024 62.100 0.017 0.000 0.899 119 T CB 0.238 69.117 68.868 0.018 0.000 1.089 119 T HN 1.613 nan 8.240 nan 0.000 0.543 120 G N 2.125 110.941 108.800 0.026 0.000 2.179 120 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.260 120 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.260 120 G C 0.082 175.016 174.900 0.056 0.000 0.977 120 G CA -0.007 45.115 45.100 0.037 0.000 0.641 120 G HN 0.602 nan 8.290 nan 0.000 0.533 121 K N 1.110 121.542 120.400 0.055 0.000 2.111 121 K HA 0.395 4.713 4.320 -0.003 0.000 0.249 121 K C 1.939 178.591 176.600 0.087 0.000 1.157 121 K CA 0.084 56.416 56.287 0.075 0.000 1.048 121 K CB -0.081 32.457 32.500 0.062 0.000 1.498 121 K HN 0.631 nan 8.250 nan 0.000 0.344 122 I N -1.594 119.047 120.570 0.119 0.000 2.928 122 I HA -0.119 4.049 4.170 -0.003 0.000 0.266 122 I C 0.318 176.589 176.117 0.256 0.000 1.234 122 I CA 0.241 61.626 61.300 0.142 0.000 1.483 122 I CB -0.059 38.016 38.000 0.123 0.000 1.097 122 I HN 0.303 nan 8.210 nan 0.000 0.455 123 Q N 2.439 122.389 119.800 0.251 0.000 2.299 123 Q HA 0.553 4.892 4.340 -0.003 0.000 0.246 123 Q C 0.328 176.350 176.000 0.037 0.000 0.935 123 Q CA 0.385 56.326 55.803 0.229 0.000 0.887 123 Q CB 1.379 30.244 28.738 0.211 0.000 1.223 123 Q HN 0.566 nan 8.270 nan 0.000 0.439 124 G N 0.723 109.366 108.800 -0.262 0.000 2.318 124 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.367 124 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.367 124 G C -2.054 172.352 174.900 -0.823 0.000 1.260 124 G CA -0.922 43.804 45.100 -0.624 0.000 1.055 124 G HN 0.516 nan 8.290 nan 0.000 0.484 125 Y N 1.786 121.774 120.300 -0.521 0.000 2.335 125 Y HA 0.588 5.136 4.550 -0.002 0.000 0.331 125 Y C 0.755 176.472 175.900 -0.306 0.000 1.094 125 Y CA 1.040 58.996 58.100 -0.240 0.000 1.253 125 Y CB 0.988 39.517 38.460 0.114 0.000 1.203 125 Y HN 1.524 nan 8.280 nan 0.000 0.508 126 G N 2.175 110.362 108.800 -1.022 0.000 2.561 126 G HA2 0.560 4.518 3.960 -0.003 0.000 0.310 126 G HA3 0.560 4.518 3.960 -0.003 0.000 0.310 126 G C -1.789 172.349 174.900 -1.270 0.000 1.292 126 G CA -0.554 43.895 45.100 -1.084 0.000 0.811 126 G HN 1.067 nan 8.290 nan 0.000 0.482 127 S N -0.921 114.350 115.700 -0.716 0.000 2.537 127 S HA 0.591 5.059 4.470 -0.003 0.000 0.270 127 S C -0.915 173.696 174.600 0.019 0.000 1.142 127 S CA -0.849 57.181 58.200 -0.284 0.000 0.870 127 S CB 2.174 65.235 63.200 -0.233 0.000 1.112 127 S HN 0.752 nan 8.310 nan 0.000 0.466 128 K N 1.177 121.665 120.400 0.147 0.000 2.472 128 K HA 0.131 4.450 4.320 -0.003 0.000 0.280 128 K C -0.797 175.789 176.600 -0.022 0.000 1.028 128 K CA -0.310 56.014 56.287 0.062 0.000 1.045 128 K CB 0.122 32.623 32.500 0.002 0.000 0.902 128 K HN 0.616 nan 8.250 nan 0.000 0.478 129 L N 3.885 125.086 121.223 -0.037 0.000 2.334 129 L HA 0.302 4.640 4.340 -0.003 0.000 0.277 129 L C -0.436 176.390 176.870 -0.072 0.000 1.075 129 L CA 0.142 54.947 54.840 -0.058 0.000 0.804 129 L CB 1.124 43.152 42.059 -0.050 0.000 1.174 129 L HN 0.732 nan 8.230 nan 0.000 0.438 130 A N 3.273 126.045 122.820 -0.081 0.000 2.548 130 A HA 0.205 4.523 4.320 -0.003 0.000 0.247 130 A C 0.378 177.918 177.584 -0.074 0.000 1.067 130 A CA 0.448 52.433 52.037 -0.087 0.000 0.757 130 A CB -0.547 18.400 19.000 -0.089 0.000 0.996 130 A HN 0.897 nan 8.150 nan 0.000 0.504 131 N N 0.362 119.016 118.700 -0.078 0.000 2.238 131 N HA 0.159 4.898 4.740 -0.003 0.000 0.235 131 N C -0.585 174.884 175.510 -0.068 0.000 1.209 131 N CA -0.021 52.986 53.050 -0.071 0.000 0.879 131 N CB 0.073 38.513 38.487 -0.078 0.000 1.136 131 N HN 0.713 nan 8.380 nan 0.000 0.517 132 N N -2.176 116.482 118.700 -0.070 0.000 2.934 132 N HA 0.538 5.276 4.740 -0.003 0.000 0.253 132 N C 0.405 175.876 175.510 -0.065 0.000 1.466 132 N CA -0.460 52.548 53.050 -0.070 0.000 0.858 132 N CB 0.665 39.104 38.487 -0.081 0.000 1.459 132 N HN -0.096 nan 8.380 nan 0.000 0.532 133 A N 0.260 123.042 122.820 -0.063 0.000 1.948 133 A HA -0.214 4.104 4.320 -0.003 0.000 0.220 133 A C 2.086 179.637 177.584 -0.055 0.000 1.177 133 A CA 2.781 54.785 52.037 -0.056 0.000 0.636 133 A CB -1.609 17.358 19.000 -0.055 0.000 0.815 133 A HN 0.942 nan 8.150 nan 0.000 0.449 134 S N -1.276 114.388 115.700 -0.061 0.000 2.383 134 S HA 0.176 4.644 4.470 -0.003 0.000 0.229 134 S C 1.736 176.297 174.600 -0.064 0.000 1.030 134 S CA 1.655 59.820 58.200 -0.059 0.000 1.002 134 S CB -0.985 62.178 63.200 -0.062 0.000 0.829 134 S HN 2.144 nan 8.310 nan 0.000 0.467 135 G N 0.388 109.144 108.800 -0.074 0.000 2.143 135 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.248 135 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.248 135 G C -0.129 174.701 174.900 -0.116 0.000 0.991 135 G CA 0.346 45.395 45.100 -0.086 0.000 0.689 135 G HN 0.886 nan 8.290 nan 0.000 0.522 136 Q N -0.216 119.516 119.800 -0.112 0.000 2.330 136 Q HA 0.627 4.965 4.340 -0.003 0.000 0.279 136 Q C 0.355 176.244 176.000 -0.186 0.000 1.024 136 Q CA 0.292 56.014 55.803 -0.134 0.000 0.900 136 Q CB 0.352 29.033 28.738 -0.096 0.000 1.221 136 Q HN 0.493 nan 8.270 nan 0.000 0.396 137 L N 2.893 123.940 121.223 -0.294 0.000 2.354 137 L HA 0.556 4.894 4.340 -0.003 0.000 0.264 137 L C -0.530 176.221 176.870 -0.198 0.000 1.008 137 L CA -1.138 53.481 54.840 -0.369 0.000 0.819 137 L CB 2.218 43.801 42.059 -0.794 0.000 1.339 137 L HN 0.602 nan 8.230 nan 0.000 0.420 138 E N 0.215 120.415 120.200 -0.000 0.000 2.212 138 E HA 0.167 4.515 4.350 -0.003 0.000 0.270 138 E C -1.057 175.801 176.600 0.431 0.000 0.956 138 E CA -0.358 56.167 56.400 0.208 0.000 0.825 138 E CB 1.609 31.388 29.700 0.131 0.000 1.167 138 E HN 0.405 nan 8.360 nan 0.000 0.400 139 W N 4.395 125.870 121.300 0.292 0.000 1.564 139 W HA 0.111 4.768 4.660 -0.003 0.000 0.480 139 W C -0.419 176.225 176.519 0.208 0.000 0.699 139 W CA 0.520 58.002 57.345 0.229 0.000 1.985 139 W CB -0.221 29.310 29.460 0.118 0.000 1.738 139 W HN 0.508 nan 8.180 nan 0.000 0.218 140 E N 2.476 122.710 120.200 0.056 0.000 2.380 140 E HA 0.155 4.503 4.350 -0.003 0.000 0.281 140 E C -1.703 174.857 176.600 -0.066 0.000 0.999 140 E CA -0.547 55.820 56.400 -0.054 0.000 0.800 140 E CB 1.835 31.530 29.700 -0.008 0.000 1.228 140 E HN -0.023 nan 8.360 nan 0.000 0.436 141 D N 1.332 121.692 120.400 -0.066 0.000 2.423 141 D HA 0.496 5.135 4.640 -0.003 0.000 0.235 141 D C -1.050 175.317 176.300 0.112 0.000 1.011 141 D CA -0.021 53.973 54.000 -0.010 0.000 0.963 141 D CB 1.509 42.390 40.800 0.136 0.000 1.349 141 D HN 0.442 nan 8.370 nan 0.000 0.508 142 Y N -1.465 118.920 120.300 0.141 0.000 2.670 142 Y HA 0.710 5.258 4.550 -0.004 0.000 0.334 142 Y C -2.096 174.101 175.900 0.496 0.000 1.185 142 Y CA -1.546 56.718 58.100 0.273 0.000 1.053 142 Y CB 1.222 39.739 38.460 0.096 0.000 1.298 142 Y HN 0.258 nan 8.280 nan 0.000 0.459 143 F N 2.651 123.015 119.950 0.690 0.000 2.539 143 F HA 0.695 5.220 4.527 -0.002 0.000 0.318 143 F C -2.041 174.078 175.800 0.532 0.000 1.135 143 F CA -1.323 56.964 58.000 0.479 0.000 0.915 143 F CB 1.453 40.566 39.000 0.189 0.000 1.176 143 F HN 0.585 nan 8.300 nan 0.000 0.440 144 F N 6.105 126.069 119.950 0.024 0.000 2.540 144 F HA 0.650 5.176 4.527 -0.002 0.000 0.317 144 F C -1.332 174.522 175.800 0.090 0.000 1.104 144 F CA -0.310 57.759 58.000 0.115 0.000 0.913 144 F CB 1.183 40.259 39.000 0.126 0.000 1.170 144 F HN 0.671 nan 8.300 nan 0.000 0.450 145 H N 3.884 122.540 119.070 -0.691 0.000 3.094 145 H HA 0.375 4.929 4.556 -0.004 0.000 0.335 145 H C -2.052 173.001 175.328 -0.458 0.000 1.254 145 H CA -1.236 54.532 56.048 -0.466 0.000 1.240 145 H CB 0.625 30.250 29.762 -0.229 0.000 1.936 145 H HN 0.892 nan 8.280 nan 0.000 0.536 146 L N 1.986 123.191 121.223 -0.030 0.000 2.453 146 L HA 0.520 4.858 4.340 -0.003 0.000 0.272 146 L C 0.407 177.477 176.870 0.333 0.000 1.182 146 L CA 0.542 55.428 54.840 0.076 0.000 0.858 146 L CB 0.628 42.791 42.059 0.173 0.000 1.120 146 L HN 0.975 nan 8.230 nan 0.000 0.474 147 A N 4.573 127.538 122.820 0.241 0.000 2.287 147 A HA 0.218 4.536 4.320 -0.003 0.000 0.214 147 A C -0.249 177.613 177.584 0.464 0.000 1.228 147 A CA 0.034 52.317 52.037 0.411 0.000 0.939 147 A CB 0.243 19.340 19.000 0.161 0.000 0.992 147 A HN 0.721 nan 8.150 nan 0.000 0.502 148 Y N -1.015 119.391 120.300 0.177 0.000 2.573 148 Y HA 0.443 4.991 4.550 -0.003 0.000 0.328 148 Y C -3.128 172.832 175.900 0.100 0.000 1.170 148 Y CA -1.981 56.194 58.100 0.125 0.000 1.078 148 Y CB 1.569 40.073 38.460 0.075 0.000 1.341 148 Y HN -0.058 nan 8.280 nan 0.000 0.459 149 P HA 0.110 nan 4.420 nan 0.000 0.269 149 P C 0.065 177.099 177.300 -0.443 0.000 1.215 149 P CA 0.335 62.924 63.100 -0.852 0.000 0.780 149 P CB 0.754 32.182 31.700 -0.453 0.000 0.898 150 E N 1.433 121.337 120.200 -0.494 0.000 2.160 150 E HA -0.237 4.111 4.350 -0.003 0.000 0.195 150 E C 2.053 178.585 176.600 -0.113 0.000 0.991 150 E CA 1.722 58.023 56.400 -0.166 0.000 0.810 150 E CB -0.297 29.335 29.700 -0.113 0.000 0.742 150 E HN 0.639 nan 8.360 nan 0.000 0.466 151 E N 2.057 122.178 120.200 -0.132 0.000 2.268 151 E HA -0.162 4.186 4.350 -0.003 0.000 0.195 151 E C 1.626 178.201 176.600 -0.042 0.000 0.995 151 E CA 1.107 57.460 56.400 -0.078 0.000 0.836 151 E CB -0.571 29.085 29.700 -0.074 0.000 0.763 151 E HN 0.213 nan 8.360 nan 0.000 0.491 152 K N -0.392 119.989 120.400 -0.030 0.000 2.404 152 K HA 0.152 4.471 4.320 -0.003 0.000 0.194 152 K C 0.662 177.308 176.600 0.076 0.000 1.023 152 K CA -0.332 55.969 56.287 0.023 0.000 1.094 152 K CB 0.455 32.974 32.500 0.033 0.000 0.841 152 K HN 0.204 nan 8.250 nan 0.000 0.523 153 R N 1.379 121.926 120.500 0.080 0.000 2.641 153 R HA 0.041 4.380 4.340 -0.003 0.000 0.269 153 R C -0.136 176.216 176.300 0.087 0.000 1.074 153 R CA -0.100 56.098 56.100 0.163 0.000 1.133 153 R CB 0.321 30.699 30.300 0.129 0.000 1.029 153 R HN -0.097 nan 8.270 nan 0.000 0.488 154 D N 2.728 123.231 120.400 0.173 0.000 2.460 154 D HA 0.112 4.751 4.640 -0.003 0.000 0.268 154 D C 0.804 177.111 176.300 0.010 0.000 1.153 154 D CA -0.241 53.817 54.000 0.097 0.000 0.929 154 D CB 0.512 41.411 40.800 0.165 0.000 1.015 154 D HN 0.455 nan 8.370 nan 0.000 0.502 155 L N 1.511 122.561 121.223 -0.288 0.000 2.261 155 L HA -0.169 4.169 4.340 -0.003 0.000 0.216 155 L C 2.346 179.105 176.870 -0.186 0.000 1.114 155 L CA 1.173 55.650 54.840 -0.606 0.000 0.777 155 L CB -0.440 41.280 42.059 -0.565 0.000 0.910 155 L HN 0.328 nan 8.230 nan 0.000 0.440 156 S N 0.817 116.497 115.700 -0.034 0.000 2.469 156 S HA -0.148 4.320 4.470 -0.003 0.000 0.238 156 S C 1.691 176.379 174.600 0.146 0.000 0.998 156 S CA 1.114 59.339 58.200 0.041 0.000 0.957 156 S CB -0.536 62.681 63.200 0.028 0.000 0.764 156 S HN 0.568 nan 8.310 nan 0.000 0.514 157 I N -4.139 116.591 120.570 0.266 0.000 3.860 157 I HA 0.481 4.649 4.170 -0.003 0.000 0.319 157 I C 0.059 176.526 176.117 0.582 0.000 1.279 157 I CA -1.389 60.144 61.300 0.389 0.000 1.220 157 I CB -0.552 37.652 38.000 0.339 0.000 1.027 157 I HN 0.067 nan 8.210 nan 0.000 0.428 158 W N 3.221 124.574 121.300 0.088 0.000 2.158 158 W HA 0.396 5.054 4.660 -0.003 0.000 0.339 158 W C -2.086 174.311 176.519 -0.204 0.000 1.294 158 W CA -2.062 55.200 57.345 -0.139 0.000 1.231 158 W CB -0.671 28.718 29.460 -0.118 0.000 1.143 158 W HN -0.112 nan 8.180 nan 0.000 0.571 159 P HA -0.072 nan 4.420 nan 0.000 0.264 159 P C 0.299 177.529 177.300 -0.118 0.000 1.183 159 P CA 0.575 63.184 63.100 -0.819 0.000 0.763 159 P CB 0.524 31.231 31.700 -1.656 0.000 0.807 160 K N 0.375 120.859 120.400 0.140 0.000 2.367 160 K HA 0.125 4.443 4.320 -0.003 0.000 0.194 160 K C -0.003 176.671 176.600 0.122 0.000 1.027 160 K CA 0.522 56.909 56.287 0.167 0.000 1.075 160 K CB 0.354 32.974 32.500 0.201 0.000 0.845 160 K HN 0.423 nan 8.250 nan 0.000 0.529 161 T N 3.336 117.948 114.554 0.096 0.000 2.881 161 T HA 0.248 4.596 4.350 -0.003 0.000 0.291 161 T C -2.698 172.059 174.700 0.095 0.000 0.990 161 T CA -1.586 60.563 62.100 0.081 0.000 0.976 161 T CB 2.405 71.299 68.868 0.044 0.000 0.970 161 T HN -0.051 nan 8.240 nan 0.000 0.438 162 P HA 0.151 nan 4.420 nan 0.000 0.274 162 P C 0.980 178.355 177.300 0.127 0.000 1.256 162 P CA -0.427 62.740 63.100 0.113 0.000 0.795 162 P CB 0.758 32.530 31.700 0.120 0.000 1.038 163 S N -0.448 115.308 115.700 0.094 0.000 2.442 163 S HA -0.153 4.315 4.470 -0.003 0.000 0.236 163 S C 1.027 175.686 174.600 0.098 0.000 1.007 163 S CA 1.247 59.500 58.200 0.088 0.000 0.965 163 S CB -0.975 62.260 63.200 0.059 0.000 0.773 163 S HN 0.635 nan 8.310 nan 0.000 0.504 164 D N -0.713 119.748 120.400 0.102 0.000 2.388 164 D HA 0.012 4.651 4.640 -0.003 0.000 0.221 164 D C 1.103 177.465 176.300 0.103 0.000 1.133 164 D CA -0.553 53.497 54.000 0.084 0.000 0.831 164 D CB -0.636 40.192 40.800 0.046 0.000 0.962 164 D HN 0.447 nan 8.370 nan 0.000 0.502 165 Y N 1.759 122.099 120.300 0.067 0.000 2.097 165 Y HA -0.178 4.371 4.550 -0.002 0.000 0.282 165 Y C 2.069 178.077 175.900 0.181 0.000 1.152 165 Y CA 1.813 59.963 58.100 0.085 0.000 1.136 165 Y CB -0.235 38.240 38.460 0.026 0.000 0.975 165 Y HN -0.108 nan 8.280 nan 0.000 0.498 166 I N 0.262 121.023 120.570 0.318 0.000 2.208 166 I HA -0.317 3.852 4.170 -0.003 0.000 0.245 166 I C 2.536 178.737 176.117 0.140 0.000 1.097 166 I CA 1.992 63.483 61.300 0.319 0.000 1.363 166 I CB -0.541 37.548 38.000 0.149 0.000 1.051 166 I HN 0.399 nan 8.210 nan 0.000 0.413 167 E N 1.396 121.638 120.200 0.069 0.000 2.051 167 E HA -0.234 4.114 4.350 -0.003 0.000 0.192 167 E C 2.278 178.892 176.600 0.023 0.000 0.991 167 E CA 1.417 57.840 56.400 0.038 0.000 0.799 167 E CB -0.048 29.667 29.700 0.025 0.000 0.748 167 E HN 0.456 nan 8.360 nan 0.000 0.449 168 A N 0.246 123.053 122.820 -0.021 0.000 1.898 168 A HA -0.127 4.191 4.320 -0.003 0.000 0.216 168 A C 2.405 179.964 177.584 -0.042 0.000 1.181 168 A CA 1.921 53.925 52.037 -0.055 0.000 0.620 168 A CB -0.909 18.026 19.000 -0.108 0.000 0.819 168 A HN 0.356 nan 8.150 nan 0.000 0.442 169 T N 0.677 115.164 114.554 -0.111 0.000 2.746 169 T HA -0.144 4.204 4.350 -0.003 0.000 0.267 169 T C 2.357 177.170 174.700 0.190 0.000 1.039 169 T CA 1.998 64.077 62.100 -0.036 0.000 1.142 169 T CB -0.437 68.238 68.868 -0.322 0.000 0.866 169 T HN 0.778 nan 8.240 nan 0.000 0.444 170 S N 1.424 117.281 115.700 0.261 0.000 2.383 170 S HA -0.107 4.361 4.470 -0.003 0.000 0.227 170 S C 1.992 176.682 174.600 0.151 0.000 1.026 170 S CA 1.237 59.597 58.200 0.266 0.000 0.981 170 S CB -0.384 62.933 63.200 0.196 0.000 0.818 170 S HN 0.641 nan 8.310 nan 0.000 0.472 171 E N 0.003 120.266 120.200 0.105 0.000 2.072 171 E HA -0.187 4.161 4.350 -0.003 0.000 0.191 171 E C 1.969 178.610 176.600 0.068 0.000 0.985 171 E CA 1.040 57.480 56.400 0.066 0.000 0.801 171 E CB -0.332 29.395 29.700 0.046 0.000 0.750 171 E HN 0.658 nan 8.360 nan 0.000 0.452 172 Y N 0.837 121.102 120.300 -0.058 0.000 2.181 172 Y HA -0.118 4.430 4.550 -0.003 0.000 0.288 172 Y C 1.972 177.805 175.900 -0.113 0.000 1.146 172 Y CA 1.451 59.489 58.100 -0.103 0.000 1.164 172 Y CB -0.671 37.713 38.460 -0.127 0.000 0.982 172 Y HN 0.128 nan 8.280 nan 0.000 0.515 173 A N 0.568 123.294 122.820 -0.155 0.000 1.902 173 A HA -0.170 4.148 4.320 -0.003 0.000 0.217 173 A C 2.390 179.759 177.584 -0.358 0.000 1.181 173 A CA 2.755 54.639 52.037 -0.255 0.000 0.623 173 A CB -1.275 17.751 19.000 0.044 0.000 0.818 173 A HN 0.459 nan 8.150 nan 0.000 0.443 174 K N -0.839 119.440 120.400 -0.201 0.000 2.057 174 K HA -0.178 4.140 4.320 -0.003 0.000 0.207 174 K C 2.069 178.497 176.600 -0.286 0.000 1.049 174 K CA 1.785 57.927 56.287 -0.241 0.000 0.931 174 K CB -1.841 30.639 32.500 -0.034 0.000 0.714 174 K HN 0.629 nan 8.250 nan 0.000 0.440 175 C N 0.353 119.510 119.300 -0.238 0.000 2.429 175 C HA 0.075 4.533 4.460 -0.003 0.000 0.277 175 C C 2.631 177.399 174.990 -0.369 0.000 1.262 175 C CA 0.758 59.637 59.018 -0.232 0.000 1.733 175 C CB -0.859 26.797 27.740 -0.140 0.000 2.010 175 C HN 0.621 nan 8.230 nan 0.000 0.483 176 L N 0.416 121.305 121.223 -0.556 0.000 2.141 176 L HA -0.127 4.211 4.340 -0.003 0.000 0.209 176 L C 2.820 179.330 176.870 -0.600 0.000 1.094 176 L CA 1.138 55.544 54.840 -0.724 0.000 0.763 176 L CB -0.557 40.967 42.059 -0.892 0.000 0.908 176 L HN 0.249 nan 8.230 nan 0.000 0.437 177 R N 0.560 120.745 120.500 -0.525 0.000 2.120 177 R HA -0.128 4.210 4.340 -0.003 0.000 0.234 177 R C 2.069 178.204 176.300 -0.275 0.000 1.123 177 R CA 1.476 57.310 56.100 -0.444 0.000 0.975 177 R CB -0.454 29.395 30.300 -0.752 0.000 0.866 177 R HN 0.280 nan 8.270 nan 0.000 0.446 178 L N -0.386 120.680 121.223 -0.261 0.000 2.072 178 L HA -0.080 4.258 4.340 -0.003 0.000 0.205 178 L C 2.102 178.877 176.870 -0.157 0.000 1.079 178 L CA 0.593 55.339 54.840 -0.157 0.000 0.752 178 L CB -0.528 41.453 42.059 -0.131 0.000 0.906 178 L HN 0.219 nan 8.230 nan 0.000 0.436 179 L N 0.349 121.421 121.223 -0.252 0.000 2.093 179 L HA -0.095 4.243 4.340 -0.003 0.000 0.208 179 L C 2.591 179.321 176.870 -0.232 0.000 1.085 179 L CA 1.903 56.590 54.840 -0.254 0.000 0.755 179 L CB -0.718 41.098 42.059 -0.406 0.000 0.904 179 L HN 0.126 nan 8.230 nan 0.000 0.435 180 A N -1.427 121.213 122.820 -0.301 0.000 1.902 180 A HA -0.205 4.114 4.320 -0.003 0.000 0.217 180 A C 2.279 179.762 177.584 -0.169 0.000 1.181 180 A CA 2.286 54.177 52.037 -0.244 0.000 0.623 180 A CB -1.247 17.659 19.000 -0.157 0.000 0.818 180 A HN 0.494 nan 8.150 nan 0.000 0.443 181 T N -0.043 114.527 114.554 0.025 0.000 2.788 181 T HA -0.129 4.219 4.350 -0.003 0.000 0.268 181 T C 1.890 176.652 174.700 0.104 0.000 1.044 181 T CA 1.758 63.957 62.100 0.165 0.000 1.139 181 T CB -0.192 68.736 68.868 0.098 0.000 0.867 181 T HN 0.564 nan 8.240 nan 0.000 0.454 182 K N 0.455 120.864 120.400 0.016 0.000 2.057 182 K HA -0.011 4.307 4.320 -0.003 0.000 0.206 182 K C 2.318 178.928 176.600 0.017 0.000 1.050 182 K CA 0.910 57.206 56.287 0.015 0.000 0.935 182 K CB -0.329 32.163 32.500 -0.013 0.000 0.715 182 K HN 0.158 nan 8.250 nan 0.000 0.439 183 V N 0.999 120.891 119.914 -0.037 0.000 2.358 183 V HA -0.210 3.908 4.120 -0.003 0.000 0.246 183 V C 1.977 178.061 176.094 -0.016 0.000 1.047 183 V CA 1.660 63.920 62.300 -0.067 0.000 1.035 183 V CB -0.560 31.184 31.823 -0.132 0.000 0.658 183 V HN 0.221 nan 8.190 nan 0.000 0.452 184 F N 1.040 121.017 119.950 0.045 0.000 2.126 184 F HA -0.238 4.286 4.527 -0.003 0.000 0.299 184 F C 2.681 178.508 175.800 0.045 0.000 1.096 184 F CA 1.775 59.801 58.000 0.043 0.000 1.255 184 F CB -0.444 38.583 39.000 0.045 0.000 0.997 184 F HN 0.192 nan 8.300 nan 0.000 0.479 185 K N 0.472 121.011 120.400 0.233 0.000 2.025 185 K HA -0.004 4.314 4.320 -0.003 0.000 0.207 185 K C 2.107 178.776 176.600 0.116 0.000 1.049 185 K CA 1.242 57.616 56.287 0.145 0.000 0.933 185 K CB -1.560 31.002 32.500 0.103 0.000 0.714 185 K HN 0.312 nan 8.250 nan 0.000 0.438 186 A N 0.869 123.744 122.820 0.092 0.000 1.902 186 A HA 0.029 4.347 4.320 -0.003 0.000 0.217 186 A C 2.471 180.114 177.584 0.098 0.000 1.181 186 A CA 1.555 53.635 52.037 0.072 0.000 0.623 186 A CB -0.350 18.672 19.000 0.037 0.000 0.818 186 A HN 0.434 nan 8.150 nan 0.000 0.443 187 L N -0.718 120.571 121.223 0.109 0.000 2.156 187 L HA -0.116 4.222 4.340 -0.003 0.000 0.208 187 L C 2.816 179.862 176.870 0.293 0.000 1.095 187 L CA 1.187 56.129 54.840 0.170 0.000 0.770 187 L CB -0.420 41.676 42.059 0.063 0.000 0.914 187 L HN 0.315 nan 8.230 nan 0.000 0.439 188 S N -0.283 115.547 115.700 0.217 0.000 2.348 188 S HA -0.153 4.315 4.470 -0.003 0.000 0.221 188 S C 2.046 176.724 174.600 0.129 0.000 1.033 188 S CA 1.273 59.572 58.200 0.166 0.000 1.010 188 S CB -0.222 63.051 63.200 0.122 0.000 0.891 188 S HN 0.153 nan 8.310 nan 0.000 0.442 189 V N 1.738 121.720 119.914 0.114 0.000 2.407 189 V HA -0.157 3.961 4.120 -0.003 0.000 0.248 189 V C 2.598 178.751 176.094 0.098 0.000 1.055 189 V CA 1.860 64.213 62.300 0.087 0.000 1.049 189 V CB -1.514 30.353 31.823 0.073 0.000 0.662 189 V HN 0.601 nan 8.190 nan 0.000 0.455 190 G N -0.255 108.632 108.800 0.144 0.000 2.450 190 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.220 190 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.220 190 G C 1.400 176.374 174.900 0.123 0.000 1.130 190 G CA 0.678 45.880 45.100 0.170 0.000 0.760 190 G HN 0.522 nan 8.290 nan 0.000 0.557 191 L N 0.323 121.607 121.223 0.101 0.000 2.591 191 L HA 0.270 4.608 4.340 -0.003 0.000 0.228 191 L C 1.896 178.773 176.870 0.011 0.000 1.133 191 L CA 0.335 55.175 54.840 0.000 0.000 0.880 191 L CB -0.045 41.989 42.059 -0.042 0.000 1.033 191 L HN 0.357 nan 8.230 nan 0.000 0.450 192 G N 0.701 109.522 108.800 0.035 0.000 2.147 192 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.244 192 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.244 192 G C 0.048 174.963 174.900 0.025 0.000 1.005 192 G CA 0.025 45.141 45.100 0.026 0.000 0.713 192 G HN 0.250 nan 8.290 nan 0.000 0.515 193 L N -0.325 120.919 121.223 0.035 0.000 2.365 193 L HA 0.600 4.938 4.340 -0.003 0.000 0.267 193 L C 0.648 177.539 176.870 0.036 0.000 1.033 193 L CA -1.380 53.479 54.840 0.031 0.000 0.802 193 L CB 0.620 42.699 42.059 0.034 0.000 1.267 193 L HN -0.050 nan 8.230 nan 0.000 0.457 194 E N 1.148 121.365 120.200 0.028 0.000 2.415 194 E HA 0.024 4.373 4.350 -0.003 0.000 0.262 194 E C -1.695 174.927 176.600 0.038 0.000 1.038 194 E CA -1.521 54.896 56.400 0.028 0.000 0.921 194 E CB 0.496 30.207 29.700 0.019 0.000 0.950 194 E HN 0.300 nan 8.360 nan 0.000 0.438 195 P HA -0.176 nan 4.420 nan 0.000 0.216 195 P C 0.178 177.512 177.300 0.057 0.000 1.154 195 P CA 1.412 64.545 63.100 0.054 0.000 0.865 195 P CB 0.269 31.997 31.700 0.047 0.000 0.789 196 D N -2.384 118.038 120.400 0.037 0.000 2.340 196 D HA -0.012 4.626 4.640 -0.003 0.000 0.220 196 D C 1.840 178.138 176.300 -0.003 0.000 1.039 196 D CA 0.223 54.238 54.000 0.024 0.000 0.866 196 D CB -0.334 40.476 40.800 0.016 0.000 0.913 196 D HN -0.060 nan 8.370 nan 0.000 0.523 197 R N 0.747 121.250 120.500 0.004 0.000 2.082 197 R HA -0.049 4.290 4.340 -0.003 0.000 0.234 197 R C 1.925 178.193 176.300 -0.054 0.000 1.136 197 R CA 1.273 57.365 56.100 -0.014 0.000 0.935 197 R CB -0.825 29.479 30.300 0.006 0.000 0.842 197 R HN 0.161 nan 8.270 nan 0.000 0.430 198 L N 0.156 121.353 121.223 -0.042 0.000 2.012 198 L HA -0.172 4.166 4.340 -0.003 0.000 0.210 198 L C 2.596 179.230 176.870 -0.394 0.000 1.073 198 L CA 2.031 56.798 54.840 -0.122 0.000 0.748 198 L CB -0.596 41.478 42.059 0.026 0.000 0.891 198 L HN 0.443 nan 8.230 nan 0.000 0.431 199 E N 0.701 120.622 120.200 -0.465 0.000 2.110 199 E HA -0.256 4.093 4.350 -0.003 0.000 0.193 199 E C 2.400 178.800 176.600 -0.334 0.000 0.988 199 E CA 1.735 57.740 56.400 -0.659 0.000 0.804 199 E CB 0.096 29.622 29.700 -0.290 0.000 0.745 199 E HN 0.400 nan 8.360 nan 0.000 0.458 200 K N 1.163 121.453 120.400 -0.184 0.000 2.057 200 K HA -0.140 4.179 4.320 -0.003 0.000 0.207 200 K C 1.825 178.354 176.600 -0.118 0.000 1.049 200 K CA 1.569 57.789 56.287 -0.112 0.000 0.931 200 K CB -0.745 31.716 32.500 -0.064 0.000 0.714 200 K HN 0.137 nan 8.250 nan 0.000 0.440 201 E N 0.441 120.561 120.200 -0.133 0.000 2.265 201 E HA -0.093 4.255 4.350 -0.003 0.000 0.196 201 E C 1.887 178.409 176.600 -0.129 0.000 0.996 201 E CA 1.634 57.969 56.400 -0.109 0.000 0.832 201 E CB -0.043 29.602 29.700 -0.091 0.000 0.756 201 E HN 0.598 nan 8.360 nan 0.000 0.491 202 V N -3.988 115.805 119.914 -0.202 0.000 3.542 202 V HA 0.527 4.645 4.120 -0.003 0.000 0.296 202 V C 1.225 177.235 176.094 -0.139 0.000 1.364 202 V CA 0.589 62.778 62.300 -0.186 0.000 1.118 202 V CB 0.287 31.955 31.823 -0.258 0.000 0.972 202 V HN 0.202 nan 8.190 nan 0.000 0.430 203 G N -1.236 107.496 108.800 -0.113 0.000 2.284 203 G HA2 0.213 4.171 3.960 -0.003 0.000 0.201 203 G HA3 0.213 4.171 3.960 -0.003 0.000 0.201 203 G C 1.200 176.074 174.900 -0.043 0.000 0.998 203 G CA 0.138 45.200 45.100 -0.064 0.000 0.651 203 G HN 2.061 nan 8.290 nan 0.000 0.489 204 G N -0.297 108.463 108.800 -0.066 0.000 2.697 204 G HA2 -0.128 3.831 3.960 -0.003 0.000 0.240 204 G HA3 -0.128 3.831 3.960 -0.003 0.000 0.240 204 G C 0.971 175.894 174.900 0.037 0.000 1.346 204 G CA 0.215 45.301 45.100 -0.024 0.000 0.887 204 G HN 1.158 nan 8.290 nan 0.000 0.569 205 L N 0.275 121.534 121.223 0.061 0.000 2.201 205 L HA 0.127 4.465 4.340 -0.003 0.000 0.212 205 L C 3.393 180.318 176.870 0.091 0.000 1.105 205 L CA 2.617 57.523 54.840 0.110 0.000 0.775 205 L CB -0.776 41.345 42.059 0.103 0.000 0.913 205 L HN 0.966 nan 8.230 nan 0.000 0.440 206 E N -0.348 119.879 120.200 0.045 0.000 2.170 206 E HA -0.120 4.228 4.350 -0.003 0.000 0.191 206 E C 1.916 178.527 176.600 0.019 0.000 0.981 206 E CA 0.950 57.363 56.400 0.022 0.000 0.830 206 E CB -0.024 29.682 29.700 0.010 0.000 0.775 206 E HN 0.440 nan 8.360 nan 0.000 0.470 207 E N -0.628 119.585 120.200 0.022 0.000 2.465 207 E HA 0.156 4.504 4.350 -0.003 0.000 0.209 207 E C 0.644 177.259 176.600 0.025 0.000 0.951 207 E CA -0.390 56.019 56.400 0.016 0.000 0.997 207 E CB 0.350 30.050 29.700 -0.001 0.000 1.025 207 E HN 0.373 nan 8.360 nan 0.000 0.500 208 L N 2.646 123.896 121.223 0.045 0.000 2.462 208 L HA 0.158 4.496 4.340 -0.003 0.000 0.272 208 L C -0.366 176.578 176.870 0.124 0.000 1.166 208 L CA 0.394 55.276 54.840 0.069 0.000 0.880 208 L CB -0.101 42.023 42.059 0.109 0.000 1.142 208 L HN -0.033 nan 8.230 nan 0.000 0.473 209 L N 6.081 127.367 121.223 0.106 0.000 2.331 209 L HA 0.492 4.830 4.340 -0.003 0.000 0.275 209 L C -0.400 176.580 176.870 0.184 0.000 1.022 209 L CA -0.762 54.166 54.840 0.147 0.000 0.812 209 L CB 1.960 44.089 42.059 0.115 0.000 1.257 209 L HN 0.487 nan 8.230 nan 0.000 0.435 210 L N 3.237 124.588 121.223 0.214 0.000 2.319 210 L HA 0.440 4.779 4.340 -0.003 0.000 0.281 210 L C -0.329 176.628 176.870 0.145 0.000 1.005 210 L CA -0.584 54.365 54.840 0.182 0.000 0.828 210 L CB 1.609 43.754 42.059 0.143 0.000 1.227 210 L HN 0.622 nan 8.230 nan 0.000 0.415 214 I N 3.797 124.524 120.570 0.262 0.000 2.325 214 I HA 0.222 4.390 4.170 -0.003 0.000 0.291 214 I C -0.080 176.052 176.117 0.025 0.000 1.019 214 I CA -0.770 60.541 61.300 0.018 0.000 1.302 214 I CB 0.958 39.025 38.000 0.111 0.000 1.401 214 I HN 0.384 nan 8.210 nan 0.000 0.485 215 N N 6.271 124.864 118.700 -0.178 0.000 2.425 215 N HA 0.205 4.943 4.740 -0.003 0.000 0.268 215 N C -1.190 173.942 175.510 -0.630 0.000 0.991 215 N CA -0.408 52.460 53.050 -0.304 0.000 0.931 215 N CB 1.882 40.255 38.487 -0.190 0.000 1.130 215 N HN 0.470 nan 8.380 nan 0.000 0.493 216 Y N 2.839 122.612 120.300 -0.879 0.000 2.334 216 Y HA 0.302 4.850 4.550 -0.004 0.000 0.336 216 Y C -1.215 174.267 175.900 -0.697 0.000 0.960 216 Y CA -0.883 56.686 58.100 -0.884 0.000 1.164 216 Y CB 0.408 38.135 38.460 -1.222 0.000 1.155 216 Y HN 0.383 nan 8.280 nan 0.000 0.478 217 Y N 7.911 127.912 120.300 -0.499 0.000 2.587 217 Y HA 0.423 4.971 4.550 -0.003 0.000 0.328 217 Y C -2.294 173.389 175.900 -0.362 0.000 0.980 217 Y CA -2.881 55.061 58.100 -0.265 0.000 1.272 217 Y CB 0.570 38.983 38.460 -0.077 0.000 1.094 217 Y HN 0.574 nan 8.280 nan 0.000 0.503 218 P HA 0.049 nan 4.420 nan 0.000 0.270 218 P C -0.478 177.002 177.300 0.301 0.000 1.223 218 P CA -0.549 62.522 63.100 -0.048 0.000 0.785 218 P CB 0.798 32.523 31.700 0.042 0.000 0.923 219 K N 0.496 121.015 120.400 0.198 0.000 2.485 219 K HA 0.136 4.454 4.320 -0.003 0.000 0.277 219 K C -0.087 176.652 176.600 0.230 0.000 0.990 219 K CA 0.233 56.618 56.287 0.164 0.000 0.994 219 K CB 0.027 32.591 32.500 0.108 0.000 0.906 219 K HN 0.455 nan 8.250 nan 0.000 0.488 220 C N 5.333 124.573 119.300 -0.100 0.000 2.379 220 C HA 0.382 4.840 4.460 -0.003 0.000 0.323 220 C C -1.234 173.535 174.990 -0.367 0.000 1.262 220 C CA -2.266 56.405 59.018 -0.579 0.000 1.581 220 C CB 0.724 27.693 27.740 -1.284 0.000 2.221 220 C HN 0.730 nan 8.230 nan 0.000 0.497 221 P HA -0.100 nan 4.420 nan 0.000 0.218 221 P C 0.002 177.186 177.300 -0.192 0.000 1.149 221 P CA 1.534 64.530 63.100 -0.173 0.000 0.817 221 P CB 0.259 31.897 31.700 -0.103 0.000 0.785 222 Q N 0.040 119.666 119.800 -0.291 0.000 2.943 222 Q HA 0.195 4.533 4.340 -0.003 0.000 0.327 222 Q C -1.761 174.069 176.000 -0.284 0.000 0.937 222 Q CA -1.779 53.890 55.803 -0.223 0.000 0.914 222 Q CB 1.182 29.818 28.738 -0.171 0.000 1.339 222 Q HN 0.232 nan 8.270 nan 0.000 0.417 223 P HA -0.226 nan 4.420 nan 0.000 0.217 223 P C 0.340 177.516 177.300 -0.206 0.000 1.148 223 P CA 1.385 64.319 63.100 -0.277 0.000 0.828 223 P CB 0.436 32.016 31.700 -0.201 0.000 0.783 224 E N -0.909 119.201 120.200 -0.151 0.000 2.502 224 E HA 0.099 4.448 4.350 -0.003 0.000 0.194 224 E C 1.676 178.215 176.600 -0.102 0.000 1.062 224 E CA 0.014 56.344 56.400 -0.116 0.000 0.867 224 E CB -0.198 29.453 29.700 -0.082 0.000 0.888 224 E HN 0.341 nan 8.360 nan 0.000 0.510 225 L N -0.323 120.832 121.223 -0.113 0.000 2.664 225 L HA 0.333 4.672 4.340 -0.003 0.000 0.233 225 L C 0.788 177.623 176.870 -0.058 0.000 1.113 225 L CA -0.260 54.535 54.840 -0.076 0.000 0.896 225 L CB 0.437 42.457 42.059 -0.064 0.000 1.163 225 L HN -0.023 nan 8.230 nan 0.000 0.497 226 A N 0.123 122.890 122.820 -0.089 0.000 2.437 226 A HA 0.839 5.158 4.320 -0.003 0.000 0.292 226 A C -1.141 176.418 177.584 -0.041 0.000 1.173 226 A CA -0.444 51.581 52.037 -0.021 0.000 0.785 226 A CB 1.682 20.695 19.000 0.022 0.000 1.351 226 A HN 0.017 nan 8.150 nan 0.000 0.431 227 L N -0.111 121.133 121.223 0.036 0.000 2.381 227 L HA 0.515 4.853 4.340 -0.003 0.000 0.268 227 L C 1.377 178.321 176.870 0.123 0.000 0.997 227 L CA -0.558 54.282 54.840 -0.001 0.000 0.818 227 L CB 2.381 44.412 42.059 -0.046 0.000 1.310 227 L HN 0.960 nan 8.230 nan 0.000 0.416 228 G N 1.843 110.688 108.800 0.074 0.000 2.408 228 G HA2 0.111 4.069 3.960 -0.003 0.000 0.215 228 G HA3 0.111 4.069 3.960 -0.003 0.000 0.215 228 G C 0.254 175.339 174.900 0.308 0.000 1.156 228 G CA 0.492 45.751 45.100 0.265 0.000 0.793 228 G HN 0.266 nan 8.290 nan 0.000 0.535 229 V N 0.964 120.952 119.914 0.123 0.000 2.686 229 V HA 0.305 4.423 4.120 -0.003 0.000 0.306 229 V C -0.296 175.800 176.094 0.002 0.000 1.065 229 V CA -1.262 61.087 62.300 0.082 0.000 0.894 229 V CB 1.876 33.779 31.823 0.133 0.000 1.004 229 V HN 0.604 nan 8.190 nan 0.000 0.424 230 E N 3.698 123.872 120.200 -0.044 0.000 2.410 230 E HA 0.547 4.895 4.350 -0.003 0.000 0.255 230 E C 0.181 176.813 176.600 0.055 0.000 1.194 230 E CA -0.382 55.996 56.400 -0.038 0.000 0.955 230 E CB 0.886 30.548 29.700 -0.065 0.000 0.988 230 E HN 0.843 nan 8.360 nan 0.000 0.461 231 A N 2.554 125.406 122.820 0.052 0.000 2.492 231 A HA 0.273 4.591 4.320 -0.003 0.000 0.254 231 A C -0.198 177.494 177.584 0.180 0.000 1.091 231 A CA 0.056 52.190 52.037 0.162 0.000 0.768 231 A CB -0.322 18.802 19.000 0.206 0.000 1.028 231 A HN 0.817 nan 8.150 nan 0.000 0.498 232 H N -0.022 118.994 119.070 -0.090 0.000 2.917 232 H HA 0.653 5.208 4.556 -0.002 0.000 0.299 232 H C -1.040 174.201 175.328 -0.145 0.000 1.418 232 H CA -0.139 55.839 56.048 -0.116 0.000 1.138 232 H CB 0.448 30.120 29.762 -0.150 0.000 1.830 232 H HN 0.754 nan 8.280 nan 0.000 0.514 233 T N -0.562 113.878 114.554 -0.190 0.000 2.885 233 T HA 0.380 4.729 4.350 -0.003 0.000 0.285 233 T C -0.632 174.098 174.700 0.050 0.000 1.019 233 T CA -0.866 61.183 62.100 -0.084 0.000 1.010 233 T CB 1.847 70.775 68.868 0.100 0.000 1.022 233 T HN 0.418 nan 8.240 nan 0.000 0.466 234 D N 1.286 121.775 120.400 0.148 0.000 2.345 234 D HA 0.251 4.889 4.640 -0.003 0.000 0.247 234 D C 1.558 177.996 176.300 0.230 0.000 1.108 234 D CA -0.525 53.616 54.000 0.235 0.000 0.894 234 D CB 1.568 42.537 40.800 0.282 0.000 1.203 234 D HN 0.529 nan 8.370 nan 0.000 0.430 235 V N -0.180 119.875 119.914 0.236 0.000 3.506 235 V HA 0.032 4.151 4.120 -0.003 0.000 0.263 235 V C 0.990 177.357 176.094 0.456 0.000 1.203 235 V CA 0.190 62.682 62.300 0.319 0.000 1.133 235 V CB -0.668 31.278 31.823 0.205 0.000 0.802 235 V HN 0.441 nan 8.190 nan 0.000 0.459 236 S N 1.009 116.945 115.700 0.393 0.000 2.612 236 S HA 0.557 5.025 4.470 -0.003 0.000 0.253 236 S C 1.404 176.143 174.600 0.231 0.000 1.346 236 S CA 0.246 58.648 58.200 0.338 0.000 0.976 236 S CB 1.129 64.570 63.200 0.402 0.000 0.949 236 S HN 0.875 nan 8.310 nan 0.000 0.584 237 A N 0.328 123.261 122.820 0.189 0.000 1.878 237 A HA 0.471 4.789 4.320 -0.003 0.000 0.213 237 A C 0.769 178.457 177.584 0.172 0.000 1.192 237 A CA 0.380 52.540 52.037 0.205 0.000 0.619 237 A CB -0.515 18.666 19.000 0.302 0.000 0.837 237 A HN 0.725 nan 8.150 nan 0.000 0.446 238 L N -0.981 120.315 121.223 0.123 0.000 2.434 238 L HA 0.487 4.825 4.340 -0.003 0.000 0.260 238 L C -1.316 175.491 176.870 -0.106 0.000 0.983 238 L CA -0.599 54.179 54.840 -0.103 0.000 0.820 238 L CB 2.721 44.584 42.059 -0.326 0.000 1.361 238 L HN -0.037 nan 8.230 nan 0.000 0.410 239 T N 1.403 115.795 114.554 -0.269 0.000 2.881 239 T HA 0.628 4.976 4.350 -0.003 0.000 0.290 239 T C -1.031 173.406 174.700 -0.438 0.000 1.000 239 T CA -0.367 61.610 62.100 -0.204 0.000 0.978 239 T CB 1.019 69.872 68.868 -0.026 0.000 0.997 239 T HN 0.120 nan 8.240 nan 0.000 0.443 240 F N 2.822 122.713 119.950 -0.098 0.000 2.467 240 F HA 0.668 5.193 4.527 -0.003 0.000 0.336 240 F C 0.035 175.821 175.800 -0.023 0.000 1.123 240 F CA -1.000 56.956 58.000 -0.073 0.000 0.964 240 F CB 1.070 40.000 39.000 -0.117 0.000 1.136 240 F HN 0.325 nan 8.300 nan 0.000 0.447 241 I N 4.337 125.012 120.570 0.175 0.000 2.608 241 I HA 0.505 4.673 4.170 -0.003 0.000 0.295 241 I C -0.856 175.399 176.117 0.231 0.000 1.049 241 I CA -0.641 60.781 61.300 0.204 0.000 1.063 241 I CB 2.086 40.203 38.000 0.195 0.000 1.248 241 I HN 0.393 nan 8.210 nan 0.000 0.424 242 L N 4.843 126.238 121.223 0.286 0.000 2.319 242 L HA 0.682 5.021 4.340 -0.003 0.000 0.267 242 L C -0.951 176.182 176.870 0.439 0.000 1.011 242 L CA -0.810 54.148 54.840 0.197 0.000 0.818 242 L CB 1.994 44.051 42.059 -0.004 0.000 1.316 242 L HN 0.731 nan 8.230 nan 0.000 0.432 243 H N -1.394 117.877 119.070 0.336 0.000 3.017 243 H HA 0.478 5.032 4.556 -0.003 0.000 0.346 243 H C -1.182 174.367 175.328 0.368 0.000 1.286 243 H CA -1.174 55.129 56.048 0.426 0.000 1.120 243 H CB 0.725 30.647 29.762 0.267 0.000 1.860 243 H HN 0.529 nan 8.280 nan 0.000 0.542 247 P HA 0.420 nan 4.420 nan 0.000 0.270 247 P C 0.524 177.667 177.300 -0.261 0.000 1.223 247 P CA 1.007 63.995 63.100 -0.187 0.000 0.785 247 P CB 1.580 33.190 31.700 -0.150 0.000 0.923 248 G N 0.394 109.051 108.800 -0.240 0.000 4.062 248 G HA2 -0.051 3.907 3.960 -0.003 0.000 0.171 248 G HA3 -0.051 3.907 3.960 -0.003 0.000 0.171 248 G C -0.372 174.424 174.900 -0.173 0.000 0.858 248 G CA -0.209 44.734 45.100 -0.261 0.000 0.924 248 G HN 0.561 nan 8.290 nan 0.000 0.359 249 L N 2.444 123.601 121.223 -0.109 0.000 2.455 249 L HA 0.611 4.949 4.340 -0.003 0.000 0.272 249 L C -0.087 176.830 176.870 0.080 0.000 1.174 249 L CA 0.333 55.184 54.840 0.019 0.000 0.869 249 L CB 0.712 42.801 42.059 0.050 0.000 1.130 249 L HN 0.333 nan 8.230 nan 0.000 0.474 250 Q N 4.927 124.835 119.800 0.181 0.000 2.397 250 Q HA 0.598 4.936 4.340 -0.003 0.000 0.275 250 Q C -1.634 174.723 176.000 0.595 0.000 1.090 250 Q CA -0.992 55.002 55.803 0.319 0.000 0.809 250 Q CB 2.497 31.368 28.738 0.222 0.000 1.362 250 Q HN 0.460 nan 8.270 nan 0.000 0.431 251 L N 1.763 123.365 121.223 0.631 0.000 2.365 251 L HA 0.467 4.805 4.340 -0.003 0.000 0.273 251 L C -0.700 176.391 176.870 0.369 0.000 1.000 251 L CA -0.513 54.674 54.840 0.579 0.000 0.819 251 L CB 0.841 43.188 42.059 0.480 0.000 1.284 251 L HN 0.658 nan 8.230 nan 0.000 0.418 252 F N 4.146 123.947 119.950 -0.248 0.000 2.377 252 F HA 0.314 4.840 4.527 -0.002 0.000 0.360 252 F C -0.643 174.959 175.800 -0.330 0.000 1.147 252 F CA -0.518 57.011 58.000 -0.784 0.000 1.170 252 F CB 0.107 38.382 39.000 -1.207 0.000 1.339 252 F HN 0.329 nan 8.300 nan 0.000 0.552 253 Y N 4.550 124.455 120.300 -0.659 0.000 2.341 253 Y HA 0.318 4.866 4.550 -0.003 0.000 0.338 253 Y C 0.403 175.888 175.900 -0.692 0.000 0.965 253 Y CA -1.130 56.554 58.100 -0.693 0.000 1.108 253 Y CB 0.790 38.737 38.460 -0.854 0.000 1.180 253 Y HN 0.713 nan 8.280 nan 0.000 0.458 254 E N 3.947 123.472 120.200 -1.125 0.000 2.440 254 E HA -0.278 4.070 4.350 -0.003 0.000 0.246 254 E C 0.980 177.173 176.600 -0.677 0.000 1.165 254 E CA 0.866 56.770 56.400 -0.826 0.000 0.726 254 E CB -1.431 27.844 29.700 -0.707 0.000 1.271 254 E HN 1.244 nan 8.360 nan 0.000 0.397 255 G N -0.111 108.085 108.800 -1.006 0.000 2.162 255 G HA2 -0.361 3.598 3.960 -0.003 0.000 0.260 255 G HA3 -0.361 3.598 3.960 -0.003 0.000 0.260 255 G C 0.107 174.459 174.900 -0.913 0.000 0.976 255 G CA 1.008 45.490 45.100 -1.029 0.000 0.655 255 G HN 0.276 nan 8.290 nan 0.000 0.533 256 K N -1.346 118.526 120.400 -0.880 0.000 2.426 256 K HA 0.460 4.778 4.320 -0.003 0.000 0.251 256 K C -0.984 175.460 176.600 -0.260 0.000 0.941 256 K CA -1.015 55.062 56.287 -0.351 0.000 0.808 256 K CB 1.556 33.985 32.500 -0.118 0.000 1.265 256 K HN 0.109 nan 8.250 nan 0.000 0.432 257 W N 2.196 123.595 121.300 0.165 0.000 2.387 257 W HA 0.251 4.909 4.660 -0.003 0.000 0.310 257 W C -0.233 176.383 176.519 0.161 0.000 1.181 257 W CA -0.597 56.886 57.345 0.229 0.000 1.333 257 W CB 0.847 30.443 29.460 0.226 0.000 1.286 257 W HN 0.060 nan 8.180 nan 0.000 0.455 258 V N 3.964 124.131 119.914 0.422 0.000 2.481 258 V HA 0.329 4.447 4.120 -0.003 0.000 0.286 258 V C 0.321 176.598 176.094 0.305 0.000 1.042 258 V CA -0.618 61.880 62.300 0.330 0.000 0.928 258 V CB 1.559 33.607 31.823 0.375 0.000 0.986 258 V HN 0.355 nan 8.190 nan 0.000 0.462 259 T N 4.511 119.185 114.554 0.200 0.000 2.767 259 T HA 0.545 4.893 4.350 -0.003 0.000 0.288 259 T C 0.286 175.045 174.700 0.098 0.000 0.963 259 T CA -0.156 62.022 62.100 0.130 0.000 1.019 259 T CB 1.206 70.118 68.868 0.073 0.000 0.923 259 T HN 0.920 nan 8.240 nan 0.000 0.468 260 A N 4.386 127.257 122.820 0.085 0.000 2.440 260 A HA 0.384 4.702 4.320 -0.003 0.000 0.251 260 A C 0.402 178.036 177.584 0.084 0.000 1.089 260 A CA -0.310 51.781 52.037 0.090 0.000 0.779 260 A CB 0.175 19.215 19.000 0.067 0.000 1.022 260 A HN 0.790 nan 8.150 nan 0.000 0.492 261 K N 1.092 121.551 120.400 0.099 0.000 2.118 261 K HA 0.341 4.659 4.320 -0.003 0.000 0.267 261 K C -0.820 175.777 176.600 -0.004 0.000 0.991 261 K CA -0.474 55.825 56.287 0.020 0.000 0.916 261 K CB 1.162 33.644 32.500 -0.031 0.000 1.041 261 K HN 0.709 nan 8.250 nan 0.000 0.455 262 C N 2.728 122.044 119.300 0.027 0.000 2.566 262 C HA 0.202 4.661 4.460 -0.003 0.000 0.393 262 C C 0.243 175.215 174.990 -0.031 0.000 1.309 262 C CA -0.884 58.201 59.018 0.111 0.000 1.801 262 C CB -0.810 27.056 27.740 0.209 0.000 2.493 262 C HN 0.382 nan 8.230 nan 0.000 0.575 263 V N 6.916 126.763 119.914 -0.113 0.000 2.357 263 V HA 0.281 4.400 4.120 -0.003 0.000 0.284 263 V C -2.079 173.977 176.094 -0.062 0.000 1.018 263 V CA -1.440 60.754 62.300 -0.176 0.000 0.841 263 V CB 1.368 32.958 31.823 -0.389 0.000 0.991 263 V HN 0.705 nan 8.190 nan 0.000 0.437 264 P HA 0.127 nan 4.420 nan 0.000 0.262 264 P C 0.144 177.432 177.300 -0.022 0.000 1.182 264 P CA 0.492 63.571 63.100 -0.034 0.000 0.761 264 P CB 0.227 31.909 31.700 -0.031 0.000 0.795 265 D N -0.716 119.673 120.400 -0.018 0.000 3.059 265 D HA -0.156 4.482 4.640 -0.003 0.000 0.213 265 D C 0.208 176.602 176.300 0.157 0.000 1.144 265 D CA 1.639 55.658 54.000 0.032 0.000 0.975 265 D CB -1.620 39.183 40.800 0.005 0.000 1.125 265 D HN 0.536 nan 8.370 nan 0.000 0.412 266 S N -0.473 115.293 115.700 0.110 0.000 2.669 266 S HA 0.692 5.161 4.470 -0.003 0.000 0.270 266 S C 0.252 174.928 174.600 0.127 0.000 1.225 266 S CA -0.768 57.547 58.200 0.192 0.000 0.991 266 S CB 2.110 65.400 63.200 0.149 0.000 0.987 266 S HN 0.211 nan 8.310 nan 0.000 0.552 267 I N 1.561 122.197 120.570 0.110 0.000 2.447 267 I HA 0.334 4.502 4.170 -0.003 0.000 0.287 267 I C -0.329 175.839 176.117 0.085 0.000 1.023 267 I CA -0.987 60.333 61.300 0.032 0.000 1.083 267 I CB 2.029 39.948 38.000 -0.134 0.000 1.245 267 I HN 0.462 nan 8.210 nan 0.000 0.434 271 I N 2.139 122.727 120.570 0.030 0.000 2.395 271 I HA 0.233 4.402 4.170 -0.003 0.000 0.289 271 I C 1.295 177.480 176.117 0.113 0.000 1.023 271 I CA 0.362 61.675 61.300 0.022 0.000 1.350 271 I CB 0.936 38.962 38.000 0.043 0.000 1.409 271 I HN 0.674 nan 8.210 nan 0.000 0.507 272 G N 3.926 112.795 108.800 0.116 0.000 2.521 272 G HA2 0.279 4.237 3.960 -0.003 0.000 0.323 272 G HA3 0.279 4.237 3.960 -0.003 0.000 0.323 272 G C 0.453 175.429 174.900 0.128 0.000 1.211 272 G CA -0.308 44.885 45.100 0.155 0.000 0.979 272 G HN 0.561 nan 8.290 nan 0.000 0.490 273 D N -0.256 120.226 120.400 0.136 0.000 2.158 273 D HA -0.125 4.513 4.640 -0.003 0.000 0.197 273 D C 2.591 178.832 176.300 -0.098 0.000 0.995 273 D CA 1.826 55.847 54.000 0.035 0.000 0.846 273 D CB -0.266 40.617 40.800 0.139 0.000 0.941 273 D HN 0.332 nan 8.370 nan 0.000 0.456 274 T N 0.828 115.388 114.554 0.010 0.000 2.684 274 T HA -0.100 4.249 4.350 -0.003 0.000 0.267 274 T C 2.116 176.801 174.700 -0.026 0.000 1.036 274 T CA 0.635 62.723 62.100 -0.020 0.000 1.148 274 T CB -0.237 68.664 68.868 0.054 0.000 0.863 274 T HN 0.159 nan 8.240 nan 0.000 0.436 275 L N 0.461 121.718 121.223 0.057 0.000 2.156 275 L HA -0.011 4.327 4.340 -0.003 0.000 0.208 275 L C 2.753 179.676 176.870 0.089 0.000 1.095 275 L CA 1.192 56.101 54.840 0.116 0.000 0.770 275 L CB -0.467 41.716 42.059 0.206 0.000 0.914 275 L HN 0.395 nan 8.230 nan 0.000 0.439 276 E N 1.058 121.276 120.200 0.030 0.000 2.077 276 E HA -0.228 4.120 4.350 -0.003 0.000 0.193 276 E C 2.266 178.744 176.600 -0.203 0.000 0.989 276 E CA 1.232 57.631 56.400 -0.003 0.000 0.800 276 E CB 0.005 29.709 29.700 0.006 0.000 0.746 276 E HN 0.437 nan 8.360 nan 0.000 0.452 277 I N 0.824 121.117 120.570 -0.463 0.000 2.142 277 I HA -0.293 3.875 4.170 -0.003 0.000 0.240 277 I C 2.461 178.452 176.117 -0.210 0.000 1.078 277 I CA 0.964 61.875 61.300 -0.648 0.000 1.343 277 I CB -0.240 37.383 38.000 -0.628 0.000 1.046 277 I HN 0.209 nan 8.210 nan 0.000 0.405 278 L N 0.404 121.554 121.223 -0.121 0.000 2.079 278 L HA -0.201 4.137 4.340 -0.003 0.000 0.210 278 L C 2.468 179.328 176.870 -0.016 0.000 1.081 278 L CA 1.716 56.530 54.840 -0.043 0.000 0.752 278 L CB -0.642 41.406 42.059 -0.019 0.000 0.896 278 L HN 0.382 nan 8.230 nan 0.000 0.433 279 S N -1.316 114.378 115.700 -0.011 0.000 2.631 279 S HA -0.025 4.443 4.470 -0.003 0.000 0.217 279 S C 0.946 175.537 174.600 -0.016 0.000 0.958 279 S CA 0.203 58.370 58.200 -0.054 0.000 0.920 279 S CB -0.380 62.732 63.200 -0.146 0.000 0.776 279 S HN 0.549 nan 8.310 nan 0.000 0.517 280 N N 0.942 119.679 118.700 0.061 0.000 2.735 280 N HA -0.180 4.559 4.740 -0.003 0.000 0.248 280 N C 0.834 176.473 175.510 0.216 0.000 1.083 280 N CA 1.266 54.418 53.050 0.170 0.000 0.703 280 N CB -1.634 36.906 38.487 0.089 0.000 1.005 280 N HN 1.165 nan 8.380 nan 0.000 0.550 281 G N -1.472 107.490 108.800 0.271 0.000 2.195 281 G HA2 -0.383 3.576 3.960 -0.003 0.000 0.246 281 G HA3 -0.383 3.576 3.960 -0.003 0.000 0.246 281 G C 1.062 176.035 174.900 0.122 0.000 0.984 281 G CA 0.831 46.089 45.100 0.262 0.000 0.633 281 G HN 0.581 nan 8.290 nan 0.000 0.525 282 K N -0.629 119.785 120.400 0.024 0.000 2.002 282 K HA 0.021 4.339 4.320 -0.003 0.000 0.209 282 K C 0.817 177.443 176.600 0.044 0.000 1.048 282 K CA 1.049 57.303 56.287 -0.056 0.000 0.930 282 K CB -0.051 32.301 32.500 -0.246 0.000 0.714 282 K HN 0.504 nan 8.250 nan 0.000 0.438 283 Y N 1.773 122.120 120.300 0.078 0.000 2.335 283 Y HA 0.085 4.633 4.550 -0.003 0.000 0.331 283 Y C 0.323 176.277 175.900 0.090 0.000 1.094 283 Y CA -1.060 57.087 58.100 0.078 0.000 1.253 283 Y CB 0.782 39.284 38.460 0.070 0.000 1.203 283 Y HN -0.179 nan 8.280 nan 0.000 0.508 284 K N 2.385 122.946 120.400 0.269 0.000 2.201 284 K HA 0.173 4.491 4.320 -0.003 0.000 0.278 284 K C -0.388 176.325 176.600 0.189 0.000 1.027 284 K CA -0.412 55.995 56.287 0.201 0.000 0.909 284 K CB 1.838 34.438 32.500 0.167 0.000 1.062 284 K HN 0.469 nan 8.250 nan 0.000 0.465 285 S N 4.428 120.240 115.700 0.185 0.000 2.464 285 S HA 0.285 4.754 4.470 -0.003 0.000 0.313 285 S C 0.071 174.795 174.600 0.206 0.000 1.078 285 S CA -0.739 57.575 58.200 0.190 0.000 1.096 285 S CB -0.293 63.010 63.200 0.170 0.000 1.032 285 S HN 0.549 nan 8.310 nan 0.000 0.498 286 I N 5.332 126.048 120.570 0.244 0.000 2.575 286 I HA 0.281 4.449 4.170 -0.003 0.000 0.285 286 I C -0.251 176.057 176.117 0.319 0.000 1.085 286 I CA -0.722 60.732 61.300 0.257 0.000 1.403 286 I CB 0.679 38.845 38.000 0.278 0.000 1.409 286 I HN 0.569 nan 8.210 nan 0.000 0.557 287 L N 7.831 129.201 121.223 0.245 0.000 2.416 287 L HA 0.247 4.585 4.340 -0.003 0.000 0.272 287 L C -0.077 177.027 176.870 0.390 0.000 1.161 287 L CA 0.067 55.029 54.840 0.202 0.000 0.845 287 L CB 0.228 42.345 42.059 0.097 0.000 1.119 287 L HN 0.659 nan 8.230 nan 0.000 0.464 288 H N 2.940 122.150 119.070 0.233 0.000 2.990 288 H HA 0.744 5.299 4.556 -0.002 0.000 0.336 288 H C -1.351 174.190 175.328 0.355 0.000 1.306 288 H CA -1.273 55.042 56.048 0.444 0.000 1.118 288 H CB 1.694 31.639 29.762 0.305 0.000 1.856 288 H HN 0.664 nan 8.280 nan 0.000 0.538 289 R N 0.319 121.007 120.500 0.312 0.000 2.781 289 R HA 0.695 5.034 4.340 -0.003 0.000 0.268 289 R C -1.290 175.029 176.300 0.032 0.000 1.047 289 R CA -0.961 55.168 56.100 0.047 0.000 0.925 289 R CB 1.621 31.743 30.300 -0.297 0.000 1.246 289 R HN 0.782 nan 8.270 nan 0.000 0.456 290 G N 1.211 109.978 108.800 -0.056 0.000 2.643 290 G HA2 0.557 4.515 3.960 -0.003 0.000 0.305 290 G HA3 0.557 4.515 3.960 -0.003 0.000 0.305 290 G C -0.957 173.802 174.900 -0.236 0.000 1.387 290 G CA -0.936 44.074 45.100 -0.150 0.000 0.982 290 G HN 0.323 nan 8.290 nan 0.000 0.501 291 L N 1.632 122.690 121.223 -0.276 0.000 2.360 291 L HA 0.691 5.029 4.340 -0.003 0.000 0.271 291 L C 0.684 177.368 176.870 -0.309 0.000 1.057 291 L CA -1.051 53.629 54.840 -0.267 0.000 0.803 291 L CB 1.711 43.617 42.059 -0.255 0.000 1.207 291 L HN 0.461 nan 8.230 nan 0.000 0.445 292 V N -0.341 119.429 119.914 -0.240 0.000 3.234 292 V HA 0.748 4.866 4.120 -0.003 0.000 0.317 292 V C -0.771 175.188 176.094 -0.226 0.000 1.147 292 V CA -0.663 61.517 62.300 -0.200 0.000 1.037 292 V CB 1.837 33.596 31.823 -0.107 0.000 1.148 292 V HN 1.032 nan 8.190 nan 0.000 0.455 293 N N -1.273 117.327 118.700 -0.166 0.000 2.934 293 N HA 0.428 5.166 4.740 -0.003 0.000 0.253 293 N C -0.144 175.343 175.510 -0.038 0.000 1.466 293 N CA -0.456 52.526 53.050 -0.113 0.000 0.858 293 N CB 1.639 40.055 38.487 -0.117 0.000 1.459 293 N HN 0.762 nan 8.380 nan 0.000 0.532 294 K N -1.010 119.403 120.400 0.022 0.000 2.361 294 K HA 0.212 4.530 4.320 -0.003 0.000 0.194 294 K C 0.095 176.736 176.600 0.069 0.000 1.032 294 K CA 0.487 56.783 56.287 0.015 0.000 1.048 294 K CB 0.212 32.705 32.500 -0.011 0.000 0.842 294 K HN 0.634 nan 8.250 nan 0.000 0.526 295 E N 1.185 121.472 120.200 0.145 0.000 2.127 295 E HA 0.081 4.429 4.350 -0.003 0.000 0.191 295 E C -0.139 176.530 176.600 0.115 0.000 0.964 295 E CA 0.528 56.992 56.400 0.107 0.000 0.832 295 E CB 0.403 30.129 29.700 0.043 0.000 0.790 295 E HN 0.161 nan 8.360 nan 0.000 0.465 296 K N 0.996 121.505 120.400 0.182 0.000 2.426 296 K HA 0.414 4.732 4.320 -0.003 0.000 0.251 296 K C -1.037 175.627 176.600 0.108 0.000 0.941 296 K CA -0.673 55.703 56.287 0.148 0.000 0.808 296 K CB 3.241 35.858 32.500 0.195 0.000 1.265 296 K HN -0.190 nan 8.250 nan 0.000 0.432 297 V N 2.566 122.522 119.914 0.071 0.000 2.572 297 V HA 0.159 4.277 4.120 -0.003 0.000 0.291 297 V C 0.340 176.445 176.094 0.018 0.000 1.039 297 V CA -0.069 62.223 62.300 -0.013 0.000 1.055 297 V CB 0.712 32.501 31.823 -0.056 0.000 0.969 297 V HN 0.635 nan 8.190 nan 0.000 0.482 298 R N 4.951 125.460 120.500 0.015 0.000 2.532 298 R HA 0.766 5.104 4.340 -0.003 0.000 0.295 298 R C -1.279 175.099 176.300 0.131 0.000 0.968 298 R CA -0.597 55.568 56.100 0.108 0.000 0.916 298 R CB 1.227 31.572 30.300 0.074 0.000 1.124 298 R HN 0.703 nan 8.270 nan 0.000 0.463 299 I N 2.583 123.232 120.570 0.131 0.000 2.619 299 I HA 0.291 4.459 4.170 -0.003 0.000 0.292 299 I C -0.773 175.339 176.117 -0.009 0.000 1.100 299 I CA -0.747 60.501 61.300 -0.085 0.000 1.043 299 I CB 2.400 40.237 38.000 -0.273 0.000 1.239 299 I HN 0.757 nan 8.210 nan 0.000 0.420 300 S N 4.053 119.684 115.700 -0.116 0.000 2.570 300 S HA 0.616 5.084 4.470 -0.003 0.000 0.286 300 S C -1.702 172.870 174.600 -0.046 0.000 1.099 300 S CA -0.741 57.560 58.200 0.167 0.000 0.913 300 S CB 2.016 65.407 63.200 0.318 0.000 1.085 300 S HN 0.619 nan 8.310 nan 0.000 0.480 301 W N 1.500 122.900 121.300 0.166 0.000 2.391 301 W HA 0.609 5.269 4.660 -0.001 0.000 0.312 301 W C -0.334 176.244 176.519 0.097 0.000 1.003 301 W CA -0.872 56.554 57.345 0.135 0.000 1.375 301 W CB 1.740 31.255 29.460 0.092 0.000 1.253 301 W HN 0.972 nan 8.180 nan 0.000 0.416 302 A N 3.174 126.101 122.820 0.179 0.000 2.288 302 A HA 0.684 5.002 4.320 -0.003 0.000 0.320 302 A C -0.487 176.942 177.584 -0.259 0.000 1.217 302 A CA -0.538 51.444 52.037 -0.092 0.000 0.840 302 A CB 0.988 19.834 19.000 -0.256 0.000 1.179 302 A HN 0.442 nan 8.150 nan 0.000 0.504 303 V N 0.368 120.142 119.914 -0.233 0.000 2.357 303 V HA 0.745 4.863 4.120 -0.003 0.000 0.284 303 V C -0.989 174.985 176.094 -0.201 0.000 1.018 303 V CA -0.719 61.498 62.300 -0.139 0.000 0.841 303 V CB 0.132 31.955 31.823 -0.000 0.000 0.991 303 V HN 0.537 nan 8.190 nan 0.000 0.437 304 F N 3.254 123.315 119.950 0.185 0.000 2.411 304 F HA 0.544 5.069 4.527 -0.003 0.000 0.350 304 F C 0.745 176.645 175.800 0.166 0.000 1.114 304 F CA -0.542 57.569 58.000 0.185 0.000 1.135 304 F CB 1.019 40.152 39.000 0.222 0.000 1.120 304 F HN 0.491 nan 8.300 nan 0.000 0.495 305 C N 3.665 123.150 119.300 0.308 0.000 2.200 305 C HA 0.408 4.867 4.460 -0.003 0.000 0.328 305 C C -0.043 175.066 174.990 0.199 0.000 1.148 305 C CA -0.928 58.242 59.018 0.252 0.000 1.624 305 C CB -1.504 26.405 27.740 0.281 0.000 2.167 305 C HN 0.765 nan 8.230 nan 0.000 0.484 306 E N 4.814 125.075 120.200 0.102 0.000 2.244 306 E HA 0.517 4.865 4.350 -0.003 0.000 0.266 306 E C -2.606 173.844 176.600 -0.250 0.000 0.914 306 E CA -1.901 54.403 56.400 -0.160 0.000 0.794 306 E CB 1.764 31.292 29.700 -0.286 0.000 1.210 306 E HN 0.362 nan 8.360 nan 0.000 0.414 307 P HA 0.177 nan 4.420 nan 0.000 0.276 307 P C -2.527 174.593 177.300 -0.301 0.000 1.252 307 P CA -1.724 61.196 63.100 -0.301 0.000 0.802 307 P CB -0.053 31.479 31.700 -0.280 0.000 1.035 308 P HA -0.016 nan 4.420 nan 0.000 0.266 308 P C 0.812 178.131 177.300 0.031 0.000 1.195 308 P CA 0.176 63.260 63.100 -0.027 0.000 0.768 308 P CB 0.640 32.343 31.700 0.004 0.000 0.838 309 K N 1.874 122.365 120.400 0.151 0.000 2.283 309 K HA -0.100 4.218 4.320 -0.003 0.000 0.202 309 K C 0.244 176.975 176.600 0.219 0.000 1.048 309 K CA 1.340 57.822 56.287 0.326 0.000 0.948 309 K CB -0.141 32.562 32.500 0.339 0.000 0.742 309 K HN 0.229 nan 8.250 nan 0.000 0.458 310 D N 0.706 121.184 120.400 0.129 0.000 2.461 310 D HA 0.039 4.678 4.640 -0.003 0.000 0.266 310 D C 1.255 177.595 176.300 0.066 0.000 1.085 310 D CA 0.265 54.320 54.000 0.092 0.000 0.887 310 D CB 0.217 41.059 40.800 0.069 0.000 1.309 310 D HN 0.156 nan 8.370 nan 0.000 0.498 311 K N 0.590 121.022 120.400 0.053 0.000 2.211 311 K HA 0.005 4.323 4.320 -0.003 0.000 0.204 311 K C 0.697 177.312 176.600 0.025 0.000 1.047 311 K CA 0.819 57.125 56.287 0.033 0.000 0.935 311 K CB 0.492 33.005 32.500 0.023 0.000 0.728 311 K HN 0.174 nan 8.250 nan 0.000 0.452 312 I N 1.257 121.846 120.570 0.032 0.000 2.436 312 I HA 0.127 4.296 4.170 -0.003 0.000 0.289 312 I C -0.624 175.514 176.117 0.035 0.000 1.010 312 I CA -1.058 60.254 61.300 0.020 0.000 1.098 312 I CB 2.244 40.242 38.000 -0.004 0.000 1.266 312 I HN -0.295 nan 8.210 nan 0.000 0.434 313 V N 7.221 127.149 119.914 0.023 0.000 2.427 313 V HA 0.222 4.340 4.120 -0.003 0.000 0.268 313 V C 0.307 176.409 176.094 0.013 0.000 1.046 313 V CA -0.307 62.007 62.300 0.024 0.000 0.970 313 V CB 0.758 32.590 31.823 0.016 0.000 1.001 313 V HN 0.451 nan 8.190 nan 0.000 0.476 314 L N 7.411 128.643 121.223 0.014 0.000 2.290 314 L HA 0.620 4.958 4.340 -0.003 0.000 0.284 314 L C 0.185 177.038 176.870 -0.029 0.000 1.078 314 L CA -0.108 54.720 54.840 -0.019 0.000 0.815 314 L CB 0.651 42.688 42.059 -0.036 0.000 1.162 314 L HN 0.769 nan 8.230 nan 0.000 0.435 315 K N 2.769 123.151 120.400 -0.030 0.000 2.607 315 K HA 0.577 4.895 4.320 -0.003 0.000 0.287 315 K C -3.117 173.482 176.600 -0.001 0.000 0.996 315 K CA -1.953 54.333 56.287 -0.002 0.000 0.876 315 K CB 1.339 33.850 32.500 0.017 0.000 1.496 315 K HN 0.024 nan 8.250 nan 0.000 0.415 316 P HA 0.055 nan 4.420 nan 0.000 0.265 316 P C -0.519 176.791 177.300 0.017 0.000 1.193 316 P CA -0.121 63.003 63.100 0.040 0.000 0.765 316 P CB 0.375 32.128 31.700 0.088 0.000 0.823 317 L N 6.167 127.392 121.223 0.004 0.000 2.456 317 L HA 0.039 4.377 4.340 -0.003 0.000 0.272 317 L C -0.981 175.891 176.870 0.003 0.000 1.189 317 L CA -1.193 53.647 54.840 -0.001 0.000 0.846 317 L CB 0.002 42.057 42.059 -0.006 0.000 1.111 317 L HN 0.379 nan 8.230 nan 0.000 0.475 318 P HA -0.174 nan 4.420 nan 0.000 0.216 318 P C 0.086 177.386 177.300 0.001 0.000 1.154 318 P CA 1.158 64.260 63.100 0.003 0.000 0.865 318 P CB 0.215 31.916 31.700 0.002 0.000 0.789 322 S N 1.308 117.008 115.700 0.001 0.000 2.661 322 S HA 0.620 5.088 4.470 -0.003 0.000 0.268 322 S C 0.305 174.903 174.600 -0.003 0.000 1.162 322 S CA -0.023 58.176 58.200 -0.001 0.000 0.817 322 S CB 1.486 64.684 63.200 -0.003 0.000 1.141 322 S HN 0.824 nan 8.310 nan 0.000 0.477 323 V N 1.465 121.377 119.914 -0.003 0.000 2.392 323 V HA -0.099 4.019 4.120 -0.003 0.000 0.249 323 V C 2.326 178.416 176.094 -0.007 0.000 1.059 323 V CA 2.162 64.459 62.300 -0.005 0.000 1.051 323 V CB -0.892 30.928 31.823 -0.004 0.000 0.658 323 V HN 0.839 nan 8.190 nan 0.000 0.455 324 E N -0.119 120.077 120.200 -0.007 0.000 2.318 324 E HA 0.059 4.408 4.350 -0.003 0.000 0.193 324 E C 0.923 177.518 176.600 -0.010 0.000 0.998 324 E CA 0.369 56.764 56.400 -0.008 0.000 0.859 324 E CB 0.295 29.990 29.700 -0.007 0.000 0.812 324 E HN 0.523 nan 8.360 nan 0.000 0.492 325 S N 2.740 118.435 115.700 -0.008 0.000 2.060 325 S HA 0.244 4.713 4.470 -0.003 0.000 0.156 325 S C -2.428 172.168 174.600 -0.006 0.000 1.690 325 S CA -1.095 57.099 58.200 -0.009 0.000 1.238 325 S CB 1.411 64.607 63.200 -0.007 0.000 1.150 325 S HN 0.060 nan 8.310 nan 0.000 0.437 326 P HA 0.118 nan 4.420 nan 0.000 0.269 326 P C -0.258 177.038 177.300 -0.007 0.000 1.217 326 P CA -0.219 62.875 63.100 -0.010 0.000 0.783 326 P CB 0.512 32.202 31.700 -0.018 0.000 0.898 327 A N 2.485 125.307 122.820 0.003 0.000 2.524 327 A HA 0.013 4.331 4.320 -0.003 0.000 0.250 327 A C 1.238 178.811 177.584 -0.018 0.000 1.078 327 A CA 0.111 52.163 52.037 0.025 0.000 0.761 327 A CB -0.476 18.548 19.000 0.040 0.000 1.012 327 A HN 0.481 nan 8.150 nan 0.000 0.500 328 K N 1.051 121.432 120.400 -0.033 0.000 2.426 328 K HA 0.180 4.499 4.320 -0.003 0.000 0.193 328 K C -1.118 175.127 176.600 -0.592 0.000 1.028 328 K CA 0.663 56.773 56.287 -0.295 0.000 1.047 328 K CB 0.111 32.391 32.500 -0.367 0.000 0.821 328 K HN 0.673 nan 8.250 nan 0.000 0.513 329 F N 0.800 120.749 119.950 -0.001 0.000 2.581 329 F HA 0.306 4.831 4.527 -0.004 0.000 0.311 329 F C -2.373 173.416 175.800 -0.019 0.000 1.113 329 F CA -2.654 55.343 58.000 -0.006 0.000 0.935 329 F CB 1.617 40.613 39.000 -0.006 0.000 1.232 329 F HN -0.186 nan 8.300 nan 0.000 0.445 330 P HA 0.312 nan 4.420 nan 0.000 0.278 330 P C -2.807 174.530 177.300 0.062 0.000 1.258 330 P CA -1.798 61.340 63.100 0.064 0.000 0.811 330 P CB 0.729 32.437 31.700 0.014 0.000 1.063 331 P HA 0.250 nan 4.420 nan 0.000 0.271 331 P C -0.402 176.909 177.300 0.018 0.000 1.216 331 P CA 0.233 63.347 63.100 0.024 0.000 0.771 331 P CB 0.898 32.608 31.700 0.017 0.000 0.864 332 R N 0.319 120.833 120.500 0.024 0.000 2.629 332 R HA 0.355 4.693 4.340 -0.003 0.000 0.266 332 R C 0.028 176.363 176.300 0.058 0.000 1.051 332 R CA -0.679 55.444 56.100 0.039 0.000 0.895 332 R CB 1.789 32.125 30.300 0.061 0.000 1.246 332 R HN 0.494 nan 8.270 nan 0.000 0.459 333 T N -1.396 113.202 114.554 0.072 0.000 2.788 333 T HA 0.148 4.496 4.350 -0.003 0.000 0.287 333 T C 1.109 175.914 174.700 0.175 0.000 1.007 333 T CA -0.515 61.650 62.100 0.108 0.000 1.005 333 T CB 0.487 69.414 68.868 0.098 0.000 1.012 333 T HN 0.439 nan 8.240 nan 0.000 0.530 334 F N 1.672 121.648 119.950 0.043 0.000 2.065 334 F HA -0.069 4.456 4.527 -0.002 0.000 0.298 334 F C 2.645 178.504 175.800 0.097 0.000 1.112 334 F CA 1.999 60.041 58.000 0.070 0.000 1.212 334 F CB -1.195 37.838 39.000 0.055 0.000 0.975 334 F HN 0.753 nan 8.300 nan 0.000 0.476 335 A N -0.317 122.545 122.820 0.070 0.000 1.940 335 A HA -0.250 4.068 4.320 -0.003 0.000 0.219 335 A C 2.093 179.648 177.584 -0.047 0.000 1.176 335 A CA 1.887 53.894 52.037 -0.050 0.000 0.631 335 A CB -0.839 18.182 19.000 0.035 0.000 0.814 335 A HN 0.649 nan 8.150 nan 0.000 0.446 336 Q N -1.895 117.916 119.800 0.019 0.000 2.230 336 Q HA -0.160 4.179 4.340 -0.003 0.000 0.202 336 Q C 1.994 178.032 176.000 0.063 0.000 0.963 336 Q CA 1.416 57.237 55.803 0.029 0.000 0.866 336 Q CB -0.260 28.501 28.738 0.038 0.000 0.931 336 Q HN 0.923 nan 8.270 nan 0.000 0.452 337 H N 0.883 119.932 119.070 -0.034 0.000 2.326 337 H HA -0.035 4.520 4.556 -0.002 0.000 0.301 337 H C 1.747 177.060 175.328 -0.024 0.000 1.081 337 H CA 1.535 57.578 56.048 -0.008 0.000 1.334 337 H CB -0.068 29.677 29.762 -0.028 0.000 1.385 337 H HN 0.125 nan 8.280 nan 0.000 0.504 338 I N 0.236 120.677 120.570 -0.216 0.000 2.163 338 I HA -0.247 3.922 4.170 -0.003 0.000 0.243 338 I C 2.476 178.485 176.117 -0.179 0.000 1.085 338 I CA 1.848 62.976 61.300 -0.288 0.000 1.347 338 I CB -0.285 37.507 38.000 -0.346 0.000 1.044 338 I HN 0.340 nan 8.210 nan 0.000 0.408 339 E N 0.556 120.693 120.200 -0.105 0.000 2.110 339 E HA -0.300 4.048 4.350 -0.003 0.000 0.193 339 E C 2.180 178.784 176.600 0.008 0.000 0.988 339 E CA 1.587 57.959 56.400 -0.047 0.000 0.804 339 E CB -0.404 29.275 29.700 -0.035 0.000 0.745 339 E HN 0.499 nan 8.360 nan 0.000 0.458 340 H N 0.468 119.498 119.070 -0.065 0.000 2.387 340 H HA -0.036 4.518 4.556 -0.002 0.000 0.299 340 H C 1.584 176.923 175.328 0.019 0.000 1.090 340 H CA 1.692 57.744 56.048 0.006 0.000 1.332 340 H CB 0.271 30.034 29.762 0.001 0.000 1.386 340 H HN 0.130 nan 8.280 nan 0.000 0.516 341 K N 0.222 120.536 120.400 -0.144 0.000 2.097 341 K HA -0.053 4.265 4.320 -0.003 0.000 0.205 341 K C 2.575 179.085 176.600 -0.149 0.000 1.050 341 K CA 0.808 56.986 56.287 -0.181 0.000 0.938 341 K CB 0.177 32.554 32.500 -0.205 0.000 0.718 341 K HN 0.238 nan 8.250 nan 0.000 0.442 342 L N -0.004 121.155 121.223 -0.107 0.000 1.994 342 L HA -0.176 4.162 4.340 -0.003 0.000 0.208 342 L C 2.370 179.207 176.870 -0.055 0.000 1.071 342 L CA 1.125 55.917 54.840 -0.079 0.000 0.745 342 L CB -0.478 41.548 42.059 -0.055 0.000 0.892 342 L HN 0.100 nan 8.230 nan 0.000 0.431 343 F N 1.125 120.971 119.950 -0.173 0.000 2.147 343 F HA -0.235 4.290 4.527 -0.004 0.000 0.301 343 F C 2.107 177.793 175.800 -0.188 0.000 1.084 343 F CA 1.573 59.475 58.000 -0.163 0.000 1.268 343 F CB -0.669 38.233 39.000 -0.163 0.000 1.009 343 F HN 0.010 nan 8.300 nan 0.000 0.486 344 G N -0.582 108.059 108.800 -0.265 0.000 2.404 344 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.215 344 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.215 344 G C 1.816 176.561 174.900 -0.258 0.000 1.174 344 G CA 1.449 46.362 45.100 -0.312 0.000 0.780 344 G HN 0.553 nan 8.290 nan 0.000 0.537 345 K N 0.318 120.604 120.400 -0.190 0.000 2.062 345 K HA 0.178 4.497 4.320 -0.003 0.000 0.205 345 K C 2.479 178.980 176.600 -0.166 0.000 1.051 345 K CA 1.997 58.193 56.287 -0.151 0.000 0.941 345 K CB -1.385 31.046 32.500 -0.115 0.000 0.719 345 K HN 0.557 nan 8.250 nan 0.000 0.440 346 E N 0.199 120.292 120.200 -0.178 0.000 2.049 346 E HA -0.245 4.103 4.350 -0.003 0.000 0.198 346 E C 2.513 178.983 176.600 -0.215 0.000 1.007 346 E CA 2.755 59.056 56.400 -0.166 0.000 0.809 346 E CB -1.551 28.071 29.700 -0.131 0.000 0.749 346 E HN 0.854 nan 8.360 nan 0.000 0.450 347 Q N -0.707 118.880 119.800 -0.354 0.000 1.993 347 Q HA 0.338 4.676 4.340 -0.003 0.000 0.202 347 Q C 1.623 177.484 176.000 -0.231 0.000 0.984 347 Q CA 3.737 59.321 55.803 -0.365 0.000 0.837 347 Q CB -0.542 27.832 28.738 -0.606 0.000 0.902 347 Q HN 1.613 nan 8.270 nan 0.000 0.423 348 E N 0.000 120.071 120.200 -0.215 0.000 2.725 348 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 348 E CA 0.000 nan 56.400 nan 0.000 0.976 348 E CB 0.000 nan 29.700 nan 0.000 0.812 348 E HN 0.000 nan 8.360 nan 0.000 0.440