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 1dkg_1_D DATA FIRST_RESID 3 DATA SEQUENCE KIIGIDLGTT NSCVAIMDGT TPRVLENAEG DRTTPSIIAY TQDGETLVGQ DATA SEQUENCE PAKRQAVTNP QNTLFAIKRL IGRRFQDEEV QRDVSIMPFK IIAADNGDAW DATA SEQUENCE VEVKGQKMAP PQISAEVLKK MKKTAEDYLG EPVTEAVITV PAYFNDAQRQ DATA SEQUENCE ATKDAGRIAG LEVKRIINEP TAAALAYGLD KXTGNRTIAV YDLGGGTFDI DATA SEQUENCE SIIEIDEXXX XKTFEVLATN GDTHLGGEDF DSRLINYLVE EFKKDQGIDL DATA SEQUENCE RNDPLAMQRL KEAAEKAKIE LSSAQQTDVN LPYITADATG PKHMNIKVTR DATA SEQUENCE AKLESLVEDL VNRSIELLKV ALQDAGLSVS DIDDVILVGG QTRMPMVQKK DATA SEQUENCE VAEFFGKEPR KDVNPDEAVA IGAAVQGGVL T VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.598 176.600 -0.004 0.000 0.988 3 K CA 0.000 56.284 56.287 -0.006 0.000 0.838 3 K CB 0.000 32.497 32.500 -0.006 0.000 1.064 4 I N 4.302 124.870 120.570 -0.004 0.000 2.889 4 I HA 0.228 4.399 4.170 0.003 0.000 0.315 4 I C 1.054 177.168 176.117 -0.005 0.000 1.207 4 I CA -0.725 60.572 61.300 -0.006 0.000 1.202 4 I CB -0.460 37.534 38.000 -0.010 0.000 1.693 4 I HN 0.814 nan 8.210 nan 0.000 0.538 5 I N 0.585 121.156 120.570 0.002 0.000 3.310 5 I HA -0.062 4.110 4.170 0.003 0.000 0.345 5 I C 0.757 176.870 176.117 -0.007 0.000 1.215 5 I CA 0.398 61.700 61.300 0.004 0.000 1.472 5 I CB 0.102 38.107 38.000 0.009 0.000 1.305 5 I HN 0.390 nan 8.210 nan 0.000 0.500 6 G N 7.300 116.092 108.800 -0.013 0.000 2.395 6 G HA2 0.615 4.577 3.960 0.003 0.000 0.283 6 G HA3 0.615 4.577 3.960 0.003 0.000 0.283 6 G C -0.527 174.358 174.900 -0.025 0.000 1.178 6 G CA -0.844 44.242 45.100 -0.024 0.000 0.837 6 G HN 0.756 nan 8.290 nan 0.000 0.518 7 I N 1.355 121.907 120.570 -0.030 0.000 2.499 7 I HA 0.192 4.364 4.170 0.003 0.000 0.288 7 I C -1.302 174.792 176.117 -0.038 0.000 1.048 7 I CA -0.816 60.466 61.300 -0.030 0.000 1.062 7 I CB 2.485 40.471 38.000 -0.022 0.000 1.238 7 I HN 0.424 nan 8.210 nan 0.000 0.426 8 D N 7.002 127.378 120.400 -0.040 0.000 2.443 8 D HA 0.220 4.862 4.640 0.003 0.000 0.221 8 D C -0.814 175.462 176.300 -0.040 0.000 1.097 8 D CA -0.412 53.559 54.000 -0.048 0.000 0.865 8 D CB 1.228 41.998 40.800 -0.050 0.000 1.034 8 D HN 0.269 nan 8.370 nan 0.000 0.511 9 L N 4.985 126.183 121.223 -0.040 0.000 2.399 9 L HA 0.502 4.844 4.340 0.003 0.000 0.257 9 L C 0.730 177.583 176.870 -0.029 0.000 1.236 9 L CA -0.171 54.654 54.840 -0.025 0.000 1.144 9 L CB -0.010 42.042 42.059 -0.012 0.000 1.379 9 L HN 0.455 nan 8.230 nan 0.000 0.414 10 G N 1.558 110.343 108.800 -0.025 0.000 2.684 10 G HA2 0.213 4.175 3.960 0.003 0.000 0.255 10 G HA3 0.213 4.175 3.960 0.003 0.000 0.255 10 G C 0.573 175.479 174.900 0.010 0.000 1.219 10 G CA 0.169 45.257 45.100 -0.020 0.000 0.901 10 G HN 0.516 nan 8.290 nan 0.000 0.548 11 T N -0.463 114.105 114.554 0.023 0.000 3.009 11 T HA 0.021 4.373 4.350 0.003 0.000 0.258 11 T C 2.287 177.037 174.700 0.084 0.000 1.063 11 T CA 1.580 63.720 62.100 0.067 0.000 1.139 11 T CB 0.024 68.941 68.868 0.082 0.000 0.890 11 T HN 0.442 nan 8.240 nan 0.000 0.471 12 T N 1.235 115.821 114.554 0.054 0.000 2.969 12 T HA 0.262 4.614 4.350 0.003 0.000 0.250 12 T C 0.384 175.096 174.700 0.021 0.000 1.021 12 T CA -0.117 62.012 62.100 0.048 0.000 1.003 12 T CB 0.395 69.281 68.868 0.029 0.000 1.040 12 T HN 0.192 nan 8.240 nan 0.000 0.492 13 N N 0.478 119.183 118.700 0.008 0.000 2.591 13 N HA 0.465 5.207 4.740 0.003 0.000 0.263 13 N C -1.698 173.805 175.510 -0.011 0.000 1.308 13 N CA -0.376 52.671 53.050 -0.005 0.000 0.837 13 N CB 2.505 40.982 38.487 -0.016 0.000 1.548 13 N HN 0.006 nan 8.380 nan 0.000 0.493 14 S N 0.089 115.779 115.700 -0.016 0.000 2.569 14 S HA 0.681 5.153 4.470 0.003 0.000 0.280 14 S C -0.927 173.656 174.600 -0.028 0.000 1.111 14 S CA -0.641 57.546 58.200 -0.022 0.000 0.887 14 S CB 2.233 65.422 63.200 -0.017 0.000 1.095 14 S HN 0.724 nan 8.310 nan 0.000 0.476 15 C N 1.444 120.725 119.300 -0.032 0.000 3.080 15 C HA 0.924 5.386 4.460 0.003 0.000 0.307 15 C C -1.131 173.838 174.990 -0.035 0.000 1.311 15 C CA -0.281 58.715 59.018 -0.036 0.000 1.533 15 C CB 1.237 28.952 27.740 -0.041 0.000 1.970 15 C HN 0.842 nan 8.230 nan 0.000 0.467 16 V N 3.230 123.122 119.914 -0.037 0.000 2.808 16 V HA 0.907 5.029 4.120 0.003 0.000 0.308 16 V C -0.230 175.845 176.094 -0.032 0.000 1.099 16 V CA 0.599 62.881 62.300 -0.031 0.000 0.920 16 V CB 1.644 33.454 31.823 -0.022 0.000 1.014 16 V HN 1.616 nan 8.190 nan 0.000 0.425 17 A N 6.423 129.228 122.820 -0.025 0.000 2.479 17 A HA 1.029 5.351 4.320 0.003 0.000 0.296 17 A C -1.044 176.541 177.584 0.002 0.000 1.121 17 A CA -0.506 51.519 52.037 -0.020 0.000 0.743 17 A CB 1.878 20.859 19.000 -0.032 0.000 1.323 17 A HN 1.812 nan 8.150 nan 0.000 0.415 18 I N -2.199 118.383 120.570 0.020 0.000 2.752 18 I HA 0.523 4.695 4.170 0.003 0.000 0.295 18 I C -0.716 175.425 176.117 0.039 0.000 1.219 18 I CA -0.936 60.386 61.300 0.037 0.000 1.030 18 I CB 2.040 40.086 38.000 0.076 0.000 1.259 18 I HN 0.484 nan 8.210 nan 0.000 0.423 19 M N 3.833 123.448 119.600 0.025 0.000 2.227 19 M HA 0.165 4.647 4.480 0.003 0.000 0.349 19 M C -0.515 175.806 176.300 0.034 0.000 1.443 19 M CA 0.353 55.666 55.300 0.022 0.000 1.110 19 M CB -0.003 32.602 32.600 0.010 0.000 1.773 19 M HN 0.587 nan 8.290 nan 0.000 0.463 20 D N 3.096 123.522 120.400 0.043 0.000 2.468 20 D HA 0.425 5.067 4.640 0.003 0.000 0.218 20 D C 1.045 177.360 176.300 0.025 0.000 1.155 20 D CA 0.991 55.019 54.000 0.047 0.000 0.924 20 D CB 0.315 41.159 40.800 0.072 0.000 1.029 20 D HN 0.889 nan 8.370 nan 0.000 0.515 21 G N 3.394 112.202 108.800 0.014 0.000 2.720 21 G HA2 -0.354 3.608 3.960 0.003 0.000 0.293 21 G HA3 -0.354 3.608 3.960 0.003 0.000 0.293 21 G C 0.996 175.901 174.900 0.009 0.000 1.256 21 G CA 0.593 45.698 45.100 0.008 0.000 0.974 21 G HN 0.533 nan 8.290 nan 0.000 0.551 22 T N 0.497 115.057 114.554 0.010 0.000 2.985 22 T HA 0.409 4.761 4.350 0.003 0.000 0.254 22 T C 1.166 175.871 174.700 0.009 0.000 1.021 22 T CA 1.838 63.944 62.100 0.009 0.000 0.957 22 T CB -0.345 68.529 68.868 0.010 0.000 1.047 22 T HN 1.441 nan 8.240 nan 0.000 0.511 23 T N 3.067 117.627 114.554 0.011 0.000 2.743 23 T HA 0.537 4.889 4.350 0.003 0.000 0.293 23 T C -2.997 171.708 174.700 0.008 0.000 0.945 23 T CA -1.901 60.205 62.100 0.009 0.000 1.030 23 T CB 1.085 69.960 68.868 0.013 0.000 0.912 23 T HN -0.008 nan 8.240 nan 0.000 0.483 24 P HA 0.305 nan 4.420 nan 0.000 0.271 24 P C -0.769 176.526 177.300 -0.008 0.000 1.220 24 P CA -0.272 62.822 63.100 -0.009 0.000 0.768 24 P CB 0.321 32.004 31.700 -0.028 0.000 0.848 25 R N 3.064 123.564 120.500 -0.001 0.000 2.467 25 R HA 0.359 4.701 4.340 0.003 0.000 0.299 25 R C -1.345 174.933 176.300 -0.035 0.000 1.120 25 R CA -0.624 55.472 56.100 -0.007 0.000 0.940 25 R CB 0.656 30.983 30.300 0.044 0.000 1.161 25 R HN 0.178 nan 8.270 nan 0.000 0.506 26 V N 6.668 126.547 119.914 -0.059 0.000 2.446 26 V HA 0.114 4.236 4.120 0.003 0.000 0.276 26 V C 0.761 176.787 176.094 -0.113 0.000 1.030 26 V CA -0.036 62.221 62.300 -0.072 0.000 1.033 26 V CB 0.570 32.352 31.823 -0.067 0.000 0.993 26 V HN 0.669 nan 8.190 nan 0.000 0.477 27 L N 5.022 126.173 121.223 -0.119 0.000 2.475 27 L HA 0.465 4.807 4.340 0.003 0.000 0.253 27 L C 0.577 177.364 176.870 -0.139 0.000 1.198 27 L CA -0.175 54.554 54.840 -0.184 0.000 0.814 27 L CB 0.505 42.476 42.059 -0.145 0.000 1.134 27 L HN 0.779 nan 8.230 nan 0.000 0.478 28 E N 0.489 120.595 120.200 -0.157 0.000 2.248 28 E HA 0.269 4.621 4.350 0.003 0.000 0.267 28 E C -1.022 175.531 176.600 -0.079 0.000 0.877 28 E CA -1.047 55.291 56.400 -0.104 0.000 0.759 28 E CB 1.577 31.214 29.700 -0.105 0.000 1.182 28 E HN 0.613 nan 8.360 nan 0.000 0.418 29 N N 2.570 121.238 118.700 -0.055 0.000 2.221 29 N HA -0.091 4.651 4.740 0.003 0.000 0.239 29 N C 0.964 176.455 175.510 -0.032 0.000 1.328 29 N CA 0.632 53.659 53.050 -0.038 0.000 0.878 29 N CB -0.059 38.408 38.487 -0.033 0.000 1.083 29 N HN 0.605 nan 8.380 nan 0.000 0.471 30 A N -0.561 122.245 122.820 -0.023 0.000 1.933 30 A HA -0.152 4.170 4.320 0.003 0.000 0.218 30 A C 1.729 179.301 177.584 -0.020 0.000 1.175 30 A CA 1.664 53.690 52.037 -0.018 0.000 0.628 30 A CB -0.893 18.099 19.000 -0.015 0.000 0.814 30 A HN 0.794 nan 8.150 nan 0.000 0.444 31 E N -1.108 119.078 120.200 -0.024 0.000 2.478 31 E HA 0.291 4.643 4.350 0.003 0.000 0.198 31 E C 1.104 177.689 176.600 -0.026 0.000 1.046 31 E CA 0.687 57.073 56.400 -0.023 0.000 0.870 31 E CB -0.255 29.431 29.700 -0.024 0.000 0.818 31 E HN 0.803 nan 8.360 nan 0.000 0.527 32 G N 0.971 109.752 108.800 -0.031 0.000 2.142 32 G HA2 -0.194 3.768 3.960 0.003 0.000 0.225 32 G HA3 -0.194 3.768 3.960 0.003 0.000 0.225 32 G C -0.792 174.085 174.900 -0.039 0.000 1.015 32 G CA -0.069 45.009 45.100 -0.036 0.000 0.716 32 G HN 0.171 nan 8.290 nan 0.000 0.508 33 D N -0.705 119.671 120.400 -0.040 0.000 2.185 33 D HA 0.502 5.144 4.640 0.003 0.000 0.247 33 D C 1.322 177.594 176.300 -0.047 0.000 1.027 33 D CA -0.796 53.181 54.000 -0.039 0.000 0.861 33 D CB 0.969 41.748 40.800 -0.034 0.000 1.202 33 D HN 0.044 nan 8.370 nan 0.000 0.453 34 R N 0.171 120.642 120.500 -0.048 0.000 2.276 34 R HA 0.090 4.432 4.340 0.003 0.000 0.196 34 R C 0.232 176.503 176.300 -0.047 0.000 0.961 34 R CA 0.278 56.346 56.100 -0.055 0.000 1.024 34 R CB 0.190 30.457 30.300 -0.056 0.000 0.940 34 R HN 0.238 nan 8.270 nan 0.000 0.480 35 T N 1.007 115.538 114.554 -0.040 0.000 2.840 35 T HA 0.243 4.595 4.350 0.003 0.000 0.287 35 T C -0.698 173.983 174.700 -0.031 0.000 0.991 35 T CA -0.135 61.944 62.100 -0.035 0.000 0.964 35 T CB 2.453 71.302 68.868 -0.032 0.000 0.954 35 T HN -0.183 nan 8.240 nan 0.000 0.438 36 T N 6.989 121.525 114.554 -0.029 0.000 2.801 36 T HA 0.399 4.751 4.350 0.003 0.000 0.306 36 T C -2.372 172.315 174.700 -0.022 0.000 1.020 36 T CA -1.354 60.730 62.100 -0.027 0.000 0.948 36 T CB 0.892 69.743 68.868 -0.027 0.000 0.962 36 T HN 0.312 nan 8.240 nan 0.000 0.465 37 P HA -0.019 nan 4.420 nan 0.000 0.267 37 P C -0.172 177.126 177.300 -0.003 0.000 1.175 37 P CA 0.108 63.200 63.100 -0.014 0.000 0.763 37 P CB 0.397 32.084 31.700 -0.021 0.000 0.795 38 S N 2.463 118.173 115.700 0.017 0.000 3.812 38 S HA 0.274 4.746 4.470 0.003 0.000 0.195 38 S C 0.559 175.194 174.600 0.059 0.000 1.460 38 S CA -0.218 58.000 58.200 0.031 0.000 1.052 38 S CB -0.998 62.229 63.200 0.045 0.000 1.385 38 S HN 0.268 nan 8.310 nan 0.000 0.490 39 I N 1.649 122.239 120.570 0.033 0.000 2.693 39 I HA 0.600 4.772 4.170 0.003 0.000 0.303 39 I C -0.600 175.504 176.117 -0.022 0.000 1.025 39 I CA -1.131 60.199 61.300 0.051 0.000 1.086 39 I CB 2.090 40.112 38.000 0.037 0.000 1.268 39 I HN 0.169 nan 8.210 nan 0.000 0.440 40 I N 3.702 124.240 120.570 -0.053 0.000 2.599 40 I HA 0.507 4.679 4.170 0.003 0.000 0.285 40 I C -0.592 175.347 176.117 -0.297 0.000 1.168 40 I CA -0.346 60.841 61.300 -0.188 0.000 1.060 40 I CB 1.883 39.769 38.000 -0.189 0.000 1.249 40 I HN 0.586 nan 8.210 nan 0.000 0.442 41 A N 4.930 127.537 122.820 -0.354 0.000 2.365 41 A HA 0.840 5.162 4.320 0.003 0.000 0.318 41 A C -1.573 175.701 177.584 -0.518 0.000 1.091 41 A CA -0.442 51.405 52.037 -0.317 0.000 0.763 41 A CB 0.823 19.767 19.000 -0.093 0.000 1.248 41 A HN 0.568 nan 8.150 nan 0.000 0.442 42 Y N 1.547 121.840 120.300 -0.011 0.000 2.700 42 Y HA 0.333 4.885 4.550 0.003 0.000 0.333 42 Y C 1.257 177.158 175.900 0.001 0.000 1.036 42 Y CA -0.322 57.771 58.100 -0.011 0.000 1.287 42 Y CB 0.662 39.110 38.460 -0.019 0.000 1.132 42 Y HN 0.659 nan 8.280 nan 0.000 0.510 43 T N 1.707 116.293 114.554 0.054 0.000 2.898 43 T HA -0.076 4.276 4.350 0.003 0.000 0.331 43 T C 1.605 176.345 174.700 0.066 0.000 1.085 43 T CA 0.991 63.118 62.100 0.045 0.000 1.129 43 T CB 0.702 69.581 68.868 0.017 0.000 1.054 43 T HN 0.937 nan 8.240 nan 0.000 0.540 44 Q N 2.450 122.280 119.800 0.051 0.000 2.045 44 Q HA -0.183 4.159 4.340 0.003 0.000 0.206 44 Q C 1.729 177.754 176.000 0.041 0.000 0.991 44 Q CA 2.305 58.136 55.803 0.047 0.000 0.851 44 Q CB -0.883 27.876 28.738 0.036 0.000 0.911 44 Q HN 0.842 nan 8.270 nan 0.000 0.418 45 D N -0.884 119.535 120.400 0.033 0.000 2.390 45 D HA 0.248 4.890 4.640 0.003 0.000 0.235 45 D C 1.101 177.420 176.300 0.031 0.000 1.040 45 D CA 1.080 55.096 54.000 0.027 0.000 0.923 45 D CB -0.237 40.574 40.800 0.019 0.000 0.886 45 D HN 0.824 nan 8.370 nan 0.000 0.532 46 G N 0.643 109.471 108.800 0.047 0.000 2.141 46 G HA2 -0.258 3.704 3.960 0.003 0.000 0.242 46 G HA3 -0.258 3.704 3.960 0.003 0.000 0.242 46 G C 0.100 175.035 174.900 0.058 0.000 0.982 46 G CA -0.344 44.790 45.100 0.058 0.000 0.662 46 G HN 0.331 nan 8.290 nan 0.000 0.527 47 E N 0.335 120.559 120.200 0.040 0.000 2.301 47 E HA 0.445 4.796 4.350 0.003 0.000 0.275 47 E C -0.324 176.270 176.600 -0.010 0.000 1.030 47 E CA -0.129 56.279 56.400 0.014 0.000 0.852 47 E CB 0.879 30.577 29.700 -0.004 0.000 1.060 47 E HN 0.084 nan 8.360 nan 0.000 0.401 48 T N 4.053 118.584 114.554 -0.039 0.000 3.262 48 T HA 0.291 4.643 4.350 0.003 0.000 0.374 48 T C 0.258 174.856 174.700 -0.169 0.000 1.504 48 T CA -0.383 61.629 62.100 -0.146 0.000 1.158 48 T CB -0.309 68.518 68.868 -0.069 0.000 1.157 48 T HN 0.184 nan 8.240 nan 0.000 0.644 49 L N 2.252 123.363 121.223 -0.186 0.000 2.436 49 L HA 0.646 4.988 4.340 0.003 0.000 0.265 49 L C -0.029 176.744 176.870 -0.161 0.000 1.168 49 L CA -0.614 54.143 54.840 -0.138 0.000 0.815 49 L CB 0.633 42.630 42.059 -0.103 0.000 1.109 49 L HN 0.187 nan 8.230 nan 0.000 0.462 50 V N 0.870 120.720 119.914 -0.106 0.000 2.777 50 V HA 0.748 4.870 4.120 0.003 0.000 0.306 50 V C 0.386 176.444 176.094 -0.060 0.000 1.112 50 V CA 0.178 62.423 62.300 -0.091 0.000 0.917 50 V CB 1.203 32.978 31.823 -0.081 0.000 1.018 50 V HN 1.081 nan 8.190 nan 0.000 0.426 51 G N 3.567 112.338 108.800 -0.048 0.000 2.496 51 G HA2 -0.259 3.703 3.960 0.003 0.000 0.243 51 G HA3 -0.259 3.703 3.960 0.003 0.000 0.243 51 G C 0.580 175.459 174.900 -0.036 0.000 1.176 51 G CA 0.895 45.973 45.100 -0.036 0.000 0.940 51 G HN 0.742 nan 8.290 nan 0.000 0.573 52 Q N 1.792 121.572 119.800 -0.034 0.000 2.014 52 Q HA -0.008 4.334 4.340 0.003 0.000 0.207 52 Q C 0.671 176.650 176.000 -0.034 0.000 0.993 52 Q CA 3.328 59.111 55.803 -0.033 0.000 0.850 52 Q CB -1.345 27.375 28.738 -0.030 0.000 0.916 52 Q HN 0.471 nan 8.270 nan 0.000 0.417 53 P HA -0.195 nan 4.420 nan 0.000 0.216 53 P C 0.608 177.886 177.300 -0.037 0.000 1.150 53 P CA 2.196 65.276 63.100 -0.034 0.000 0.843 53 P CB -0.262 31.416 31.700 -0.035 0.000 0.787 54 A N 0.160 122.952 122.820 -0.046 0.000 1.969 54 A HA -0.167 4.155 4.320 0.003 0.000 0.218 54 A C 2.376 179.942 177.584 -0.031 0.000 1.169 54 A CA 1.993 54.001 52.037 -0.048 0.000 0.635 54 A CB -1.063 17.897 19.000 -0.067 0.000 0.810 54 A HN 0.210 nan 8.150 nan 0.000 0.445 55 K N 0.061 120.440 120.400 -0.035 0.000 2.097 55 K HA -0.083 4.239 4.320 0.003 0.000 0.205 55 K C 1.940 178.517 176.600 -0.039 0.000 1.050 55 K CA 1.178 57.439 56.287 -0.044 0.000 0.938 55 K CB -0.181 32.287 32.500 -0.053 0.000 0.718 55 K HN 0.385 nan 8.250 nan 0.000 0.442 56 R N 0.234 120.716 120.500 -0.031 0.000 2.241 56 R HA -0.122 4.220 4.340 0.003 0.000 0.224 56 R C 1.049 177.339 176.300 -0.017 0.000 1.101 56 R CA 1.340 57.425 56.100 -0.025 0.000 0.995 56 R CB -0.084 30.203 30.300 -0.023 0.000 0.870 56 R HN 0.516 nan 8.270 nan 0.000 0.463 57 Q N -1.445 118.348 119.800 -0.012 0.000 2.135 57 Q HA 0.368 4.710 4.340 0.003 0.000 0.222 57 Q C 1.161 177.168 176.000 0.012 0.000 0.808 57 Q CA 0.345 56.147 55.803 -0.001 0.000 1.049 57 Q CB 0.617 29.355 28.738 -0.001 0.000 1.168 57 Q HN 0.053 nan 8.270 nan 0.000 0.483 58 A N 0.964 123.789 122.820 0.009 0.000 1.859 58 A HA -0.176 4.146 4.320 0.003 0.000 0.217 58 A C 1.992 179.600 177.584 0.040 0.000 1.198 58 A CA 2.193 54.248 52.037 0.030 0.000 0.629 58 A CB -1.093 17.904 19.000 -0.004 0.000 0.830 58 A HN 0.246 nan 8.150 nan 0.000 0.446 59 V N 0.509 120.434 119.914 0.018 0.000 2.218 59 V HA -0.355 3.767 4.120 0.003 0.000 0.251 59 V C 2.903 179.016 176.094 0.032 0.000 1.057 59 V CA 2.922 65.234 62.300 0.021 0.000 1.022 59 V CB -2.014 29.814 31.823 0.008 0.000 0.645 59 V HN 0.842 nan 8.190 nan 0.000 0.451 60 T N -1.616 112.953 114.554 0.025 0.000 3.052 60 T HA -0.188 4.164 4.350 0.003 0.000 0.270 60 T C 0.856 175.580 174.700 0.040 0.000 1.147 60 T CA 1.875 63.991 62.100 0.027 0.000 1.089 60 T CB -0.551 68.328 68.868 0.019 0.000 0.875 60 T HN 0.538 nan 8.240 nan 0.000 0.541 61 N N 0.493 119.224 118.700 0.052 0.000 2.635 61 N HA 0.271 5.013 4.740 0.003 0.000 0.252 61 N C -2.105 173.466 175.510 0.102 0.000 1.589 61 N CA -1.448 51.644 53.050 0.070 0.000 0.828 61 N CB 1.112 39.636 38.487 0.062 0.000 1.403 61 N HN 0.037 nan 8.380 nan 0.000 0.518 62 P HA -0.197 nan 4.420 nan 0.000 0.215 62 P C 0.815 178.236 177.300 0.202 0.000 1.153 62 P CA 1.361 64.557 63.100 0.161 0.000 0.853 62 P CB 0.470 32.247 31.700 0.128 0.000 0.788 63 Q N -1.058 118.837 119.800 0.159 0.000 2.435 63 Q HA 0.033 4.375 4.340 0.003 0.000 0.207 63 Q C 1.053 177.164 176.000 0.186 0.000 0.956 63 Q CA 0.631 56.538 55.803 0.174 0.000 0.917 63 Q CB -0.168 28.645 28.738 0.124 0.000 0.997 63 Q HN 0.357 nan 8.270 nan 0.000 0.497 64 N N -0.585 118.219 118.700 0.174 0.000 2.241 64 N HA 0.069 4.811 4.740 0.003 0.000 0.238 64 N C -0.786 174.840 175.510 0.194 0.000 1.244 64 N CA 0.173 53.338 53.050 0.192 0.000 0.880 64 N CB 1.580 40.178 38.487 0.185 0.000 1.179 64 N HN -0.096 nan 8.380 nan 0.000 0.513 65 T N 2.154 116.816 114.554 0.181 0.000 3.149 65 T HA 0.388 4.740 4.350 0.003 0.000 0.373 65 T C 0.518 175.351 174.700 0.223 0.000 1.364 65 T CA -0.346 61.850 62.100 0.161 0.000 1.110 65 T CB 0.655 69.633 68.868 0.183 0.000 1.127 65 T HN -0.002 nan 8.240 nan 0.000 0.576 66 L N 4.616 125.854 121.223 0.024 0.000 2.397 66 L HA 0.640 4.982 4.340 0.003 0.000 0.271 66 L C -0.085 176.801 176.870 0.026 0.000 1.148 66 L CA -0.472 54.205 54.840 -0.271 0.000 0.825 66 L CB 0.191 41.978 42.059 -0.453 0.000 1.117 66 L HN 0.589 nan 8.230 nan 0.000 0.456 67 F N 0.245 120.198 119.950 0.005 0.000 2.711 67 F HA 0.697 5.227 4.527 0.004 0.000 0.313 67 F C 0.201 176.123 175.800 0.204 0.000 1.141 67 F CA -1.027 57.032 58.000 0.099 0.000 0.941 67 F CB 1.348 40.419 39.000 0.119 0.000 1.349 67 F HN 0.519 nan 8.300 nan 0.000 0.464 68 A N 1.411 124.447 122.820 0.360 0.000 2.822 68 A HA -0.192 4.130 4.320 0.003 0.000 0.287 68 A C 0.776 178.460 177.584 0.165 0.000 1.479 68 A CA 0.948 53.139 52.037 0.257 0.000 0.779 68 A CB -2.188 16.997 19.000 0.309 0.000 1.022 68 A HN 0.763 nan 8.150 nan 0.000 0.532 69 I N -0.150 120.485 120.570 0.108 0.000 2.830 69 I HA -0.129 4.043 4.170 0.003 0.000 0.263 69 I C 2.196 178.376 176.117 0.104 0.000 1.230 69 I CA 1.932 63.275 61.300 0.071 0.000 1.480 69 I CB -0.860 37.131 38.000 -0.014 0.000 1.095 69 I HN 0.745 nan 8.210 nan 0.000 0.455 70 K N 1.454 121.930 120.400 0.126 0.000 2.280 70 K HA -0.126 4.196 4.320 0.003 0.000 0.202 70 K C 1.875 178.598 176.600 0.204 0.000 1.047 70 K CA 0.932 57.320 56.287 0.168 0.000 0.942 70 K CB 0.027 32.622 32.500 0.158 0.000 0.739 70 K HN 0.220 nan 8.250 nan 0.000 0.457 71 R N 0.126 120.733 120.500 0.179 0.000 2.357 71 R HA -0.003 4.339 4.340 0.003 0.000 0.202 71 R C 1.378 177.765 176.300 0.145 0.000 1.047 71 R CA 0.610 56.815 56.100 0.176 0.000 1.034 71 R CB 0.071 30.465 30.300 0.156 0.000 0.875 71 R HN 0.283 nan 8.270 nan 0.000 0.473 72 L N -1.741 119.562 121.223 0.133 0.000 2.902 72 L HA 0.095 4.437 4.340 0.003 0.000 0.254 72 L C 1.599 178.514 176.870 0.075 0.000 1.115 72 L CA -0.249 54.659 54.840 0.114 0.000 0.947 72 L CB -0.071 42.075 42.059 0.146 0.000 1.369 72 L HN -0.039 nan 8.230 nan 0.000 0.538 73 I N 1.888 122.494 120.570 0.060 0.000 2.419 73 I HA -0.332 3.840 4.170 0.003 0.000 0.229 73 I C 1.689 177.781 176.117 -0.042 0.000 0.948 73 I CA 2.335 63.640 61.300 0.009 0.000 1.247 73 I CB -0.404 37.614 38.000 0.030 0.000 0.956 73 I HN 0.218 nan 8.210 nan 0.000 0.388 74 G N 0.862 109.579 108.800 -0.139 0.000 3.936 74 G HA2 0.345 4.307 3.960 0.003 0.000 0.296 74 G HA3 0.345 4.307 3.960 0.003 0.000 0.296 74 G C 0.276 175.128 174.900 -0.080 0.000 1.121 74 G CA -0.449 44.564 45.100 -0.146 0.000 0.899 74 G HN 0.276 nan 8.290 nan 0.000 0.542 75 R N -0.094 120.402 120.500 -0.006 0.000 2.787 75 R HA 0.624 4.966 4.340 0.003 0.000 0.271 75 R C -0.225 176.125 176.300 0.083 0.000 0.993 75 R CA -0.873 55.244 56.100 0.029 0.000 0.993 75 R CB 1.728 32.048 30.300 0.034 0.000 1.155 75 R HN 0.096 nan 8.270 nan 0.000 0.486 76 R N 0.568 121.111 120.500 0.072 0.000 2.500 76 R HA 0.135 4.477 4.340 0.003 0.000 0.277 76 R C 0.625 177.010 176.300 0.141 0.000 1.026 76 R CA -0.526 55.636 56.100 0.104 0.000 1.058 76 R CB 0.381 30.721 30.300 0.066 0.000 1.078 76 R HN 0.522 nan 8.270 nan 0.000 0.509 77 F N 1.599 121.561 119.950 0.020 0.000 2.304 77 F HA -0.260 4.267 4.527 -0.000 0.000 0.301 77 F C 0.949 176.758 175.800 0.016 0.000 1.052 77 F CA 1.806 59.819 58.000 0.022 0.000 1.389 77 F CB -0.246 38.752 39.000 -0.004 0.000 1.081 77 F HN 0.580 nan 8.300 nan 0.000 0.538 78 Q N 0.444 120.225 119.800 -0.032 0.000 2.306 78 Q HA 0.676 5.018 4.340 0.003 0.000 0.265 78 Q C -0.820 175.142 176.000 -0.062 0.000 1.022 78 Q CA -0.279 55.463 55.803 -0.101 0.000 0.853 78 Q CB 1.738 30.458 28.738 -0.029 0.000 1.327 78 Q HN 0.354 nan 8.270 nan 0.000 0.449 79 D N -1.473 118.882 120.400 -0.076 0.000 3.151 79 D HA 0.221 4.863 4.640 0.003 0.000 0.281 79 D C 0.949 177.218 176.300 -0.052 0.000 1.014 79 D CA 0.579 54.553 54.000 -0.043 0.000 0.737 79 D CB 0.339 41.125 40.800 -0.023 0.000 2.023 79 D HN 0.608 nan 8.370 nan 0.000 0.481 80 E N 1.269 121.448 120.200 -0.035 0.000 2.023 80 E HA -0.185 4.167 4.350 0.003 0.000 0.196 80 E C 1.728 178.308 176.600 -0.034 0.000 1.003 80 E CA 3.205 59.583 56.400 -0.037 0.000 0.809 80 E CB -1.173 28.505 29.700 -0.036 0.000 0.755 80 E HN 0.686 nan 8.360 nan 0.000 0.449 81 E N 0.425 120.613 120.200 -0.020 0.000 2.002 81 E HA -0.151 4.201 4.350 0.003 0.000 0.213 81 E C 2.515 179.109 176.600 -0.010 0.000 1.024 81 E CA 2.182 58.583 56.400 0.001 0.000 0.876 81 E CB -1.476 28.243 29.700 0.031 0.000 0.799 81 E HN 0.608 nan 8.360 nan 0.000 0.497 82 V N 1.114 121.017 119.914 -0.019 0.000 2.226 82 V HA -0.380 3.742 4.120 0.003 0.000 0.254 82 V C 3.192 179.207 176.094 -0.132 0.000 1.065 82 V CA 4.306 66.572 62.300 -0.057 0.000 1.039 82 V CB -1.646 30.138 31.823 -0.065 0.000 0.653 82 V HN 0.895 nan 8.190 nan 0.000 0.450 83 Q N -0.126 119.565 119.800 -0.182 0.000 2.112 83 Q HA -0.307 4.035 4.340 0.003 0.000 0.206 83 Q C 2.320 178.250 176.000 -0.116 0.000 0.987 83 Q CA 3.435 59.114 55.803 -0.208 0.000 0.858 83 Q CB -1.235 27.391 28.738 -0.187 0.000 0.905 83 Q HN 0.821 nan 8.270 nan 0.000 0.420 84 R N 0.230 120.692 120.500 -0.065 0.000 2.280 84 R HA 0.172 4.514 4.340 0.003 0.000 0.207 84 R C 2.063 178.358 176.300 -0.009 0.000 1.043 84 R CA 1.986 58.075 56.100 -0.019 0.000 1.006 84 R CB -1.703 28.607 30.300 0.016 0.000 0.885 84 R HN 0.927 nan 8.270 nan 0.000 0.467 85 D N -0.548 119.831 120.400 -0.034 0.000 2.197 85 D HA 0.065 4.707 4.640 0.003 0.000 0.212 85 D C 2.078 178.307 176.300 -0.117 0.000 0.963 85 D CA 0.954 54.921 54.000 -0.055 0.000 0.864 85 D CB -0.341 40.431 40.800 -0.046 0.000 1.009 85 D HN 0.186 nan 8.370 nan 0.000 0.479 86 V N 2.024 121.868 119.914 -0.116 0.000 2.636 86 V HA -0.252 3.870 4.120 0.003 0.000 0.258 86 V C 2.746 178.784 176.094 -0.095 0.000 1.092 86 V CA 2.334 64.566 62.300 -0.113 0.000 1.110 86 V CB -0.673 31.085 31.823 -0.108 0.000 0.685 86 V HN 0.626 nan 8.190 nan 0.000 0.481 87 S N 0.254 115.908 115.700 -0.077 0.000 2.446 87 S HA 0.062 4.534 4.470 0.003 0.000 0.225 87 S C 1.781 176.345 174.600 -0.059 0.000 1.016 87 S CA 1.184 59.352 58.200 -0.054 0.000 0.943 87 S CB -0.153 63.027 63.200 -0.033 0.000 0.786 87 S HN 0.796 nan 8.310 nan 0.000 0.508 88 I N -2.966 117.556 120.570 -0.081 0.000 3.616 88 I HA 0.326 4.498 4.170 0.003 0.000 0.296 88 I C 0.100 176.146 176.117 -0.117 0.000 1.226 88 I CA -0.320 60.936 61.300 -0.073 0.000 1.394 88 I CB -0.130 37.835 38.000 -0.058 0.000 1.171 88 I HN 0.028 nan 8.210 nan 0.000 0.442 89 M N 4.118 123.562 119.600 -0.260 0.000 2.303 89 M HA 0.152 4.634 4.480 0.003 0.000 0.350 89 M C -1.413 174.637 176.300 -0.418 0.000 1.518 89 M CA -2.030 52.951 55.300 -0.532 0.000 1.070 89 M CB -0.498 31.432 32.600 -1.117 0.000 1.910 89 M HN 0.038 nan 8.290 nan 0.000 0.458 90 P HA -0.094 nan 4.420 nan 0.000 0.225 90 P C -0.054 177.257 177.300 0.019 0.000 1.148 90 P CA 0.947 64.044 63.100 -0.005 0.000 0.779 90 P CB -0.247 31.557 31.700 0.173 0.000 0.780 91 F N -0.990 118.953 119.950 -0.012 0.000 2.403 91 F HA 0.699 5.227 4.527 0.002 0.000 0.326 91 F C 0.483 176.289 175.800 0.009 0.000 1.081 91 F CA -2.612 55.387 58.000 -0.002 0.000 1.041 91 F CB 0.293 39.276 39.000 -0.028 0.000 1.234 91 F HN -0.465 nan 8.300 nan 0.000 0.503 92 K N 2.584 123.173 120.400 0.315 0.000 2.363 92 K HA 0.352 4.674 4.320 0.003 0.000 0.289 92 K C -1.145 175.638 176.600 0.305 0.000 1.063 92 K CA 0.197 56.617 56.287 0.222 0.000 0.967 92 K CB -0.484 32.109 32.500 0.155 0.000 0.987 92 K HN 0.717 nan 8.250 nan 0.000 0.473 93 I N 7.686 128.413 120.570 0.261 0.000 2.330 93 I HA 0.234 4.406 4.170 0.003 0.000 0.286 93 I C -0.005 176.392 176.117 0.467 0.000 1.025 93 I CA -0.945 60.568 61.300 0.356 0.000 1.197 93 I CB 0.349 38.517 38.000 0.280 0.000 1.358 93 I HN 0.531 nan 8.210 nan 0.000 0.467 94 I N 3.453 124.180 120.570 0.263 0.000 3.062 94 I HA 0.882 5.054 4.170 0.003 0.000 0.316 94 I C 0.202 175.853 176.117 -0.777 0.000 1.041 94 I CA -0.619 60.575 61.300 -0.176 0.000 1.069 94 I CB 1.103 39.022 38.000 -0.136 0.000 1.300 94 I HN 0.418 nan 8.210 nan 0.000 0.518 95 A N 1.860 123.731 122.820 -1.582 0.000 2.309 95 A HA 0.852 5.174 4.320 0.003 0.000 0.298 95 A C 0.147 177.356 177.584 -0.625 0.000 1.165 95 A CA -0.284 50.985 52.037 -1.280 0.000 0.821 95 A CB 0.079 18.334 19.000 -1.242 0.000 1.102 95 A HN 1.188 nan 8.150 nan 0.000 0.500 96 A N 1.545 124.015 122.820 -0.582 0.000 2.287 96 A HA 0.447 4.769 4.320 0.003 0.000 0.273 96 A C 0.723 177.954 177.584 -0.588 0.000 1.091 96 A CA -0.265 51.215 52.037 -0.928 0.000 0.817 96 A CB 0.142 18.159 19.000 -1.639 0.000 1.069 96 A HN 0.826 nan 8.150 nan 0.000 0.492 97 D N 0.352 120.413 120.400 -0.565 0.000 2.097 97 D HA -0.174 4.468 4.640 0.003 0.000 0.195 97 D C 1.523 177.668 176.300 -0.258 0.000 0.989 97 D CA 1.568 55.370 54.000 -0.330 0.000 0.827 97 D CB -0.254 40.387 40.800 -0.266 0.000 0.966 97 D HN 0.754 nan 8.370 nan 0.000 0.456 98 N N 0.127 118.657 118.700 -0.285 0.000 2.334 98 N HA -0.177 4.565 4.740 0.003 0.000 0.187 98 N C 0.992 176.419 175.510 -0.137 0.000 1.016 98 N CA 1.245 54.196 53.050 -0.166 0.000 0.879 98 N CB 0.219 38.631 38.487 -0.126 0.000 0.965 98 N HN 0.255 nan 8.380 nan 0.000 0.438 99 G N 0.520 109.203 108.800 -0.196 0.000 2.134 99 G HA2 -0.170 3.792 3.960 0.003 0.000 0.209 99 G HA3 -0.170 3.792 3.960 0.003 0.000 0.209 99 G C -0.711 174.165 174.900 -0.039 0.000 0.993 99 G CA 0.028 45.064 45.100 -0.107 0.000 0.669 99 G HN 0.364 nan 8.290 nan 0.000 0.519 100 D N 0.262 120.603 120.400 -0.099 0.000 2.388 100 D HA 0.662 5.304 4.640 0.003 0.000 0.254 100 D C 0.745 177.139 176.300 0.157 0.000 1.111 100 D CA 0.600 54.636 54.000 0.059 0.000 0.993 100 D CB 1.181 42.071 40.800 0.150 0.000 1.118 100 D HN 0.643 nan 8.370 nan 0.000 0.502 101 A N 0.817 123.834 122.820 0.328 0.000 2.354 101 A HA 0.443 4.765 4.320 0.003 0.000 0.281 101 A C -0.971 176.970 177.584 0.596 0.000 1.174 101 A CA -0.332 51.982 52.037 0.461 0.000 0.828 101 A CB 0.024 19.227 19.000 0.338 0.000 1.099 101 A HN 0.395 nan 8.150 nan 0.000 0.516 102 W N 0.748 122.130 121.300 0.136 0.000 3.349 102 W HA 0.632 5.294 4.660 0.003 0.000 0.325 102 W C -0.587 175.989 176.519 0.094 0.000 1.198 102 W CA -0.588 56.796 57.345 0.064 0.000 0.985 102 W CB 1.271 30.727 29.460 -0.007 0.000 1.556 102 W HN 0.680 nan 8.180 nan 0.000 0.610 103 V N -0.730 119.330 119.914 0.244 0.000 2.841 103 V HA 0.562 4.684 4.120 0.003 0.000 0.310 103 V C -1.124 175.023 176.094 0.089 0.000 1.090 103 V CA -1.317 61.078 62.300 0.159 0.000 0.930 103 V CB 1.648 33.482 31.823 0.018 0.000 1.014 103 V HN 0.514 nan 8.190 nan 0.000 0.425 104 E N 1.906 122.163 120.200 0.096 0.000 2.145 104 E HA 0.697 5.049 4.350 0.003 0.000 0.270 104 E C -1.619 174.984 176.600 0.005 0.000 0.906 104 E CA -0.593 55.831 56.400 0.040 0.000 0.761 104 E CB 2.092 31.826 29.700 0.055 0.000 1.116 104 E HN 0.687 nan 8.360 nan 0.000 0.408 105 V N 5.591 125.457 119.914 -0.081 0.000 2.409 105 V HA 0.230 4.351 4.120 0.003 0.000 0.291 105 V C -0.137 175.902 176.094 -0.092 0.000 1.020 105 V CA -0.862 61.370 62.300 -0.112 0.000 0.848 105 V CB 1.362 32.979 31.823 -0.344 0.000 0.990 105 V HN 0.858 nan 8.190 nan 0.000 0.430 106 K N 3.858 124.243 120.400 -0.026 0.000 3.156 106 K HA -0.267 4.055 4.320 0.003 0.000 0.266 106 K C 1.255 177.841 176.600 -0.024 0.000 0.966 106 K CA 0.637 56.914 56.287 -0.017 0.000 0.719 106 K CB -1.475 31.010 32.500 -0.024 0.000 1.333 106 K HN 1.554 nan 8.250 nan 0.000 0.468 107 G N 0.044 108.837 108.800 -0.013 0.000 2.328 107 G HA2 -0.430 3.532 3.960 0.003 0.000 0.256 107 G HA3 -0.430 3.532 3.960 0.003 0.000 0.256 107 G C 0.079 174.969 174.900 -0.016 0.000 1.014 107 G CA 0.943 46.038 45.100 -0.010 0.000 0.620 107 G HN 0.675 nan 8.290 nan 0.000 0.530 108 Q N 0.463 120.239 119.800 -0.041 0.000 2.261 108 Q HA 0.675 5.017 4.340 0.003 0.000 0.252 108 Q C -0.498 175.483 176.000 -0.030 0.000 0.915 108 Q CA -0.459 55.318 55.803 -0.044 0.000 0.915 108 Q CB 1.020 29.706 28.738 -0.087 0.000 1.204 108 Q HN 0.358 nan 8.270 nan 0.000 0.421 109 K N 3.523 123.944 120.400 0.035 0.000 2.265 109 K HA 0.459 4.781 4.320 0.003 0.000 0.267 109 K C -0.739 175.919 176.600 0.097 0.000 0.994 109 K CA -0.132 56.235 56.287 0.133 0.000 0.860 109 K CB 1.285 33.941 32.500 0.261 0.000 1.099 109 K HN 0.612 nan 8.250 nan 0.000 0.448 110 M N 1.557 121.098 119.600 -0.098 0.000 2.591 110 M HA 0.527 5.009 4.480 0.003 0.000 0.306 110 M C -0.486 175.201 176.300 -1.022 0.000 1.190 110 M CA -1.138 53.880 55.300 -0.469 0.000 0.889 110 M CB 2.084 34.478 32.600 -0.343 0.000 1.728 110 M HN 0.543 nan 8.290 nan 0.000 0.458 111 A N 2.361 124.239 122.820 -1.570 0.000 2.425 111 A HA 0.486 4.808 4.320 0.003 0.000 0.249 111 A C -1.662 175.490 177.584 -0.719 0.000 1.084 111 A CA -1.348 49.657 52.037 -1.721 0.000 0.781 111 A CB -0.394 17.921 19.000 -1.142 0.000 1.019 111 A HN 0.707 nan 8.150 nan 0.000 0.490 112 P HA -0.202 nan 4.420 nan 0.000 0.217 112 P C -1.460 175.742 177.300 -0.163 0.000 1.158 112 P CA 2.015 64.994 63.100 -0.202 0.000 0.887 112 P CB -1.173 30.482 31.700 -0.075 0.000 0.792 113 P HA -0.142 nan 4.420 nan 0.000 0.215 113 P C 1.933 179.161 177.300 -0.119 0.000 1.157 113 P CA 1.574 64.610 63.100 -0.106 0.000 0.868 113 P CB -0.690 30.956 31.700 -0.090 0.000 0.788 114 Q N -1.137 118.553 119.800 -0.183 0.000 2.268 114 Q HA -0.184 4.158 4.340 0.003 0.000 0.210 114 Q C 1.766 177.707 176.000 -0.098 0.000 0.988 114 Q CA 1.091 56.802 55.803 -0.154 0.000 0.883 114 Q CB -0.459 28.143 28.738 -0.228 0.000 0.911 114 Q HN 0.259 nan 8.270 nan 0.000 0.430 115 I N -0.482 120.026 120.570 -0.104 0.000 2.296 115 I HA -0.133 4.039 4.170 0.003 0.000 0.242 115 I C 2.175 178.271 176.117 -0.036 0.000 1.087 115 I CA 1.025 62.297 61.300 -0.047 0.000 1.393 115 I CB -1.374 36.583 38.000 -0.072 0.000 1.093 115 I HN -0.003 nan 8.210 nan 0.000 0.421 116 S N 1.491 117.166 115.700 -0.040 0.000 2.370 116 S HA -0.157 4.315 4.470 0.003 0.000 0.226 116 S C 2.271 176.858 174.600 -0.022 0.000 1.033 116 S CA 1.365 59.552 58.200 -0.021 0.000 1.011 116 S CB -0.456 62.740 63.200 -0.007 0.000 0.852 116 S HN 0.535 nan 8.310 nan 0.000 0.457 117 A N 1.758 124.561 122.820 -0.028 0.000 1.997 117 A HA -0.222 4.100 4.320 0.003 0.000 0.221 117 A C 2.046 179.617 177.584 -0.022 0.000 1.172 117 A CA 1.606 53.629 52.037 -0.024 0.000 0.645 117 A CB -0.554 18.428 19.000 -0.030 0.000 0.813 117 A HN 0.320 nan 8.150 nan 0.000 0.454 118 E N -0.268 119.919 120.200 -0.023 0.000 2.097 118 E HA -0.144 4.208 4.350 0.003 0.000 0.196 118 E C 2.196 178.777 176.600 -0.032 0.000 1.000 118 E CA 1.495 57.878 56.400 -0.027 0.000 0.804 118 E CB -0.587 29.090 29.700 -0.039 0.000 0.740 118 E HN 0.434 nan 8.360 nan 0.000 0.454 119 V N 0.898 120.795 119.914 -0.029 0.000 2.379 119 V HA -0.201 3.921 4.120 0.003 0.000 0.245 119 V C 2.371 178.453 176.094 -0.020 0.000 1.044 119 V CA 0.939 63.224 62.300 -0.025 0.000 1.036 119 V CB -0.386 31.426 31.823 -0.019 0.000 0.664 119 V HN 0.182 nan 8.190 nan 0.000 0.453 120 L N 0.041 121.254 121.223 -0.017 0.000 2.046 120 L HA -0.149 4.193 4.340 0.003 0.000 0.208 120 L C 2.357 179.218 176.870 -0.014 0.000 1.077 120 L CA 1.730 56.562 54.840 -0.014 0.000 0.747 120 L CB -1.315 40.736 42.059 -0.012 0.000 0.896 120 L HN 0.324 nan 8.230 nan 0.000 0.432 121 K N -0.263 120.128 120.400 -0.016 0.000 2.044 121 K HA -0.271 4.051 4.320 0.003 0.000 0.210 121 K C 2.141 178.733 176.600 -0.014 0.000 1.049 121 K CA 1.907 58.185 56.287 -0.014 0.000 0.927 121 K CB -0.105 32.385 32.500 -0.016 0.000 0.713 121 K HN 0.184 nan 8.250 nan 0.000 0.443 122 K N 0.133 120.522 120.400 -0.018 0.000 2.147 122 K HA -0.111 4.211 4.320 0.003 0.000 0.205 122 K C 2.028 178.620 176.600 -0.015 0.000 1.049 122 K CA 1.096 57.372 56.287 -0.019 0.000 0.936 122 K CB 0.135 32.620 32.500 -0.025 0.000 0.722 122 K HN 0.050 nan 8.250 nan 0.000 0.446 123 M N 0.869 120.460 119.600 -0.014 0.000 2.160 123 M HA -0.093 4.389 4.480 0.003 0.000 0.264 123 M C 2.232 178.530 176.300 -0.004 0.000 1.073 123 M CA 1.410 56.703 55.300 -0.012 0.000 1.142 123 M CB -0.751 31.840 32.600 -0.014 0.000 1.358 123 M HN 0.152 nan 8.290 nan 0.000 0.422 124 K N 1.177 121.575 120.400 -0.004 0.000 2.044 124 K HA -0.252 4.070 4.320 0.003 0.000 0.210 124 K C 2.089 178.693 176.600 0.006 0.000 1.049 124 K CA 2.004 58.292 56.287 0.001 0.000 0.927 124 K CB -0.080 32.418 32.500 -0.003 0.000 0.713 124 K HN -0.024 nan 8.250 nan 0.000 0.443 125 K N 0.398 120.800 120.400 0.002 0.000 2.147 125 K HA -0.062 4.260 4.320 0.003 0.000 0.205 125 K C 1.768 178.376 176.600 0.013 0.000 1.049 125 K CA 2.010 58.300 56.287 0.005 0.000 0.936 125 K CB -0.423 32.076 32.500 -0.001 0.000 0.722 125 K HN 0.182 nan 8.250 nan 0.000 0.446 126 T N 0.062 114.622 114.554 0.009 0.000 2.737 126 T HA -0.035 4.317 4.350 0.003 0.000 0.265 126 T C 1.757 176.481 174.700 0.041 0.000 1.038 126 T CA 1.326 63.433 62.100 0.013 0.000 1.144 126 T CB -0.400 68.464 68.868 -0.006 0.000 0.866 126 T HN 0.393 nan 8.240 nan 0.000 0.434 127 A N 1.602 124.448 122.820 0.043 0.000 1.898 127 A HA -0.114 4.208 4.320 0.003 0.000 0.216 127 A C 2.171 179.811 177.584 0.093 0.000 1.181 127 A CA 1.505 53.591 52.037 0.081 0.000 0.620 127 A CB -0.497 18.535 19.000 0.053 0.000 0.819 127 A HN 0.564 nan 8.150 nan 0.000 0.442 128 E N -0.178 120.052 120.200 0.050 0.000 2.085 128 E HA -0.206 4.146 4.350 0.003 0.000 0.194 128 E C 1.307 177.935 176.600 0.046 0.000 0.994 128 E CA 1.170 57.590 56.400 0.033 0.000 0.801 128 E CB -0.267 29.443 29.700 0.017 0.000 0.743 128 E HN 0.476 nan 8.360 nan 0.000 0.453 129 D N -0.428 120.008 120.400 0.060 0.000 2.263 129 D HA -0.140 4.502 4.640 0.003 0.000 0.208 129 D C 1.458 177.841 176.300 0.138 0.000 0.971 129 D CA 0.740 54.782 54.000 0.070 0.000 0.867 129 D CB 0.007 40.839 40.800 0.053 0.000 0.929 129 D HN 0.187 nan 8.370 nan 0.000 0.492 130 Y N 0.953 121.247 120.300 -0.011 0.000 2.205 130 Y HA 0.037 4.589 4.550 0.003 0.000 0.292 130 Y C 2.061 177.955 175.900 -0.010 0.000 1.119 130 Y CA 0.942 59.035 58.100 -0.011 0.000 1.117 130 Y CB -0.584 37.868 38.460 -0.012 0.000 1.037 130 Y HN -0.152 nan 8.280 nan 0.000 0.510 131 L N -0.515 120.622 121.223 -0.144 0.000 2.362 131 L HA 0.093 4.435 4.340 0.003 0.000 0.219 131 L C 2.183 178.963 176.870 -0.150 0.000 1.134 131 L CA 1.107 55.798 54.840 -0.248 0.000 0.807 131 L CB -0.958 41.031 42.059 -0.117 0.000 0.927 131 L HN 0.515 nan 8.230 nan 0.000 0.447 132 G N 0.240 108.995 108.800 -0.075 0.000 2.454 132 G HA2 -0.310 3.652 3.960 0.003 0.000 0.225 132 G HA3 -0.310 3.652 3.960 0.003 0.000 0.225 132 G C 0.262 175.143 174.900 -0.033 0.000 1.138 132 G CA 0.306 45.376 45.100 -0.049 0.000 0.667 132 G HN 0.551 nan 8.290 nan 0.000 0.512 133 E N 2.997 123.174 120.200 -0.039 0.000 2.319 133 E HA 0.629 4.981 4.350 0.003 0.000 0.268 133 E C -2.304 174.287 176.600 -0.016 0.000 1.050 133 E CA -2.074 54.310 56.400 -0.026 0.000 0.878 133 E CB 0.832 30.514 29.700 -0.030 0.000 1.066 133 E HN 0.353 nan 8.360 nan 0.000 0.406 134 P HA -0.029 nan 4.420 nan 0.000 0.267 134 P C -0.646 176.651 177.300 -0.006 0.000 1.200 134 P CA -0.260 62.836 63.100 -0.006 0.000 0.772 134 P CB 0.711 32.407 31.700 -0.006 0.000 0.855 135 V N 2.174 122.087 119.914 -0.002 0.000 2.769 135 V HA 0.476 4.598 4.120 0.003 0.000 0.312 135 V C 1.037 177.129 176.094 -0.003 0.000 1.058 135 V CA 0.108 62.407 62.300 -0.001 0.000 0.952 135 V CB 1.900 33.726 31.823 0.005 0.000 1.019 135 V HN 0.850 nan 8.190 nan 0.000 0.445 136 T N -0.898 113.654 114.554 -0.004 0.000 3.328 136 T HA 0.356 4.708 4.350 0.003 0.000 0.297 136 T C -0.070 174.627 174.700 -0.005 0.000 0.882 136 T CA -0.278 61.819 62.100 -0.005 0.000 0.906 136 T CB 0.007 68.872 68.868 -0.005 0.000 1.210 136 T HN 0.549 nan 8.240 nan 0.000 0.631 137 E N 0.827 121.024 120.200 -0.005 0.000 2.248 137 E HA 0.815 5.167 4.350 0.003 0.000 0.267 137 E C -0.962 175.634 176.600 -0.007 0.000 0.877 137 E CA -0.971 55.426 56.400 -0.006 0.000 0.759 137 E CB 2.338 32.034 29.700 -0.007 0.000 1.182 137 E HN 0.484 nan 8.360 nan 0.000 0.418 138 A N 1.520 124.335 122.820 -0.010 0.000 2.601 138 A HA 0.602 4.924 4.320 0.003 0.000 0.291 138 A C -1.564 176.010 177.584 -0.017 0.000 1.075 138 A CA -0.640 51.389 52.037 -0.012 0.000 0.671 138 A CB 1.315 20.308 19.000 -0.011 0.000 1.277 138 A HN 0.304 nan 8.150 nan 0.000 0.417 139 V N 1.403 121.303 119.914 -0.022 0.000 2.459 139 V HA 0.575 4.697 4.120 0.003 0.000 0.295 139 V C -0.438 175.637 176.094 -0.032 0.000 1.029 139 V CA -0.190 62.092 62.300 -0.030 0.000 0.874 139 V CB 1.190 32.989 31.823 -0.040 0.000 0.985 139 V HN 0.641 nan 8.190 nan 0.000 0.438 140 I N 3.540 124.092 120.570 -0.030 0.000 2.509 140 I HA 0.472 4.644 4.170 0.003 0.000 0.293 140 I C 0.344 176.434 176.117 -0.046 0.000 1.020 140 I CA -0.524 60.757 61.300 -0.031 0.000 1.088 140 I CB 2.532 40.524 38.000 -0.014 0.000 1.267 140 I HN 0.695 nan 8.210 nan 0.000 0.430 141 T N 3.364 117.879 114.554 -0.066 0.000 2.909 141 T HA 0.724 5.076 4.350 0.003 0.000 0.286 141 T C -0.254 174.355 174.700 -0.152 0.000 1.002 141 T CA -0.528 61.512 62.100 -0.100 0.000 1.074 141 T CB 1.490 70.296 68.868 -0.103 0.000 0.984 141 T HN 0.450 nan 8.240 nan 0.000 0.495 142 V N -0.739 119.042 119.914 -0.221 0.000 3.102 142 V HA 0.760 4.882 4.120 0.003 0.000 0.312 142 V C -3.063 172.683 176.094 -0.579 0.000 1.135 142 V CA -3.395 58.618 62.300 -0.478 0.000 1.022 142 V CB 1.506 33.140 31.823 -0.315 0.000 1.056 142 V HN 0.697 nan 8.190 nan 0.000 0.436 143 P HA 0.267 nan 4.420 nan 0.000 0.271 143 P C 0.755 177.686 177.300 -0.616 0.000 1.226 143 P CA 0.292 62.879 63.100 -0.855 0.000 0.765 143 P CB 1.080 31.927 31.700 -1.423 0.000 0.835 144 A N 3.856 126.526 122.820 -0.250 0.000 2.159 144 A HA -0.220 4.102 4.320 0.003 0.000 0.222 144 A C 1.233 178.829 177.584 0.021 0.000 1.163 144 A CA 1.731 53.728 52.037 -0.066 0.000 0.664 144 A CB -1.573 17.443 19.000 0.027 0.000 0.803 144 A HN 0.746 nan 8.150 nan 0.000 0.470 145 Y N -5.053 115.269 120.300 0.036 0.000 2.524 145 Y HA 0.591 5.141 4.550 0.000 0.000 0.266 145 Y C 0.093 176.131 175.900 0.229 0.000 1.180 145 Y CA -1.890 56.269 58.100 0.098 0.000 1.244 145 Y CB -0.427 38.073 38.460 0.067 0.000 1.125 145 Y HN 0.055 nan 8.280 nan 0.000 0.524 146 F N 5.168 124.935 119.950 -0.305 0.000 2.506 146 F HA 0.090 4.621 4.527 0.007 0.000 0.369 146 F C 0.634 176.400 175.800 -0.056 0.000 1.114 146 F CA -1.211 56.668 58.000 -0.201 0.000 1.121 146 F CB -0.430 38.431 39.000 -0.231 0.000 1.104 146 F HN 0.329 nan 8.300 nan 0.000 0.564 147 N N 3.047 121.763 118.700 0.027 0.000 2.441 147 N HA -0.111 4.631 4.740 0.003 0.000 0.251 147 N C 0.844 176.323 175.510 -0.052 0.000 1.242 147 N CA 0.001 53.049 53.050 -0.002 0.000 0.898 147 N CB 0.456 38.937 38.487 -0.009 0.000 1.100 147 N HN 0.497 nan 8.380 nan 0.000 0.443 148 D N 1.377 121.768 120.400 -0.016 0.000 2.218 148 D HA -0.279 4.363 4.640 0.003 0.000 0.194 148 D C 1.575 177.843 176.300 -0.054 0.000 1.007 148 D CA 2.285 56.273 54.000 -0.021 0.000 0.879 148 D CB -0.289 40.507 40.800 -0.006 0.000 0.918 148 D HN 0.782 nan 8.370 nan 0.000 0.449 149 A N 0.882 123.657 122.820 -0.074 0.000 1.865 149 A HA -0.284 4.038 4.320 0.003 0.000 0.217 149 A C 2.202 179.690 177.584 -0.159 0.000 1.191 149 A CA 2.046 54.030 52.037 -0.089 0.000 0.623 149 A CB -0.726 18.228 19.000 -0.076 0.000 0.826 149 A HN 0.306 nan 8.150 nan 0.000 0.444 150 Q N -0.658 118.950 119.800 -0.321 0.000 2.020 150 Q HA -0.160 4.182 4.340 0.003 0.000 0.202 150 Q C 2.282 178.081 176.000 -0.336 0.000 0.982 150 Q CA 1.597 57.047 55.803 -0.587 0.000 0.838 150 Q CB -0.270 27.518 28.738 -1.584 0.000 0.899 150 Q HN 0.642 nan 8.270 nan 0.000 0.423 151 R N 0.475 120.874 120.500 -0.168 0.000 2.117 151 R HA -0.234 4.108 4.340 0.003 0.000 0.243 151 R C 2.295 178.602 176.300 0.011 0.000 1.143 151 R CA 1.626 57.756 56.100 0.050 0.000 0.968 151 R CB -0.266 30.075 30.300 0.069 0.000 0.863 151 R HN 0.223 nan 8.270 nan 0.000 0.444 152 Q N 0.858 120.641 119.800 -0.028 0.000 2.033 152 Q HA 0.016 4.358 4.340 0.003 0.000 0.196 152 Q C 2.085 178.075 176.000 -0.018 0.000 0.970 152 Q CA 1.807 57.601 55.803 -0.016 0.000 0.828 152 Q CB -0.351 28.376 28.738 -0.018 0.000 0.895 152 Q HN 0.273 nan 8.270 nan 0.000 0.440 153 A N -0.514 122.282 122.820 -0.039 0.000 2.032 153 A HA -0.186 4.136 4.320 0.003 0.000 0.221 153 A C 2.245 179.818 177.584 -0.017 0.000 1.165 153 A CA 2.020 54.038 52.037 -0.032 0.000 0.645 153 A CB -1.039 17.930 19.000 -0.051 0.000 0.807 153 A HN 0.494 nan 8.150 nan 0.000 0.453 154 T N -0.959 113.594 114.554 -0.001 0.000 2.995 154 T HA -0.020 4.332 4.350 0.003 0.000 0.269 154 T C 1.859 176.576 174.700 0.027 0.000 1.091 154 T CA 1.386 63.516 62.100 0.049 0.000 1.128 154 T CB -0.067 68.887 68.868 0.144 0.000 0.891 154 T HN 0.543 nan 8.240 nan 0.000 0.492 155 K N 0.613 121.022 120.400 0.014 0.000 2.098 155 K HA -0.041 4.281 4.320 0.003 0.000 0.203 155 K C 1.863 178.463 176.600 -0.001 0.000 1.051 155 K CA 1.057 57.348 56.287 0.007 0.000 0.957 155 K CB 0.063 32.566 32.500 0.005 0.000 0.738 155 K HN 0.201 nan 8.250 nan 0.000 0.447 156 D N 1.105 121.502 120.400 -0.005 0.000 2.149 156 D HA -0.180 4.462 4.640 0.003 0.000 0.198 156 D C 1.744 178.034 176.300 -0.017 0.000 0.990 156 D CA 1.210 55.204 54.000 -0.010 0.000 0.839 156 D CB -0.248 40.544 40.800 -0.013 0.000 0.948 156 D HN 0.196 nan 8.370 nan 0.000 0.460 157 A N 1.087 123.898 122.820 -0.016 0.000 1.908 157 A HA -0.074 4.248 4.320 0.003 0.000 0.218 157 A C 2.447 180.022 177.584 -0.015 0.000 1.181 157 A CA 2.246 54.272 52.037 -0.020 0.000 0.627 157 A CB -1.211 17.782 19.000 -0.011 0.000 0.818 157 A HN 0.323 nan 8.150 nan 0.000 0.445 158 G N -0.689 108.106 108.800 -0.009 0.000 2.421 158 G HA2 -0.262 3.700 3.960 0.003 0.000 0.216 158 G HA3 -0.262 3.700 3.960 0.003 0.000 0.216 158 G C 1.696 176.590 174.900 -0.010 0.000 1.171 158 G CA 1.284 46.379 45.100 -0.008 0.000 0.775 158 G HN 0.501 nan 8.290 nan 0.000 0.543 159 R N 0.630 121.124 120.500 -0.009 0.000 2.094 159 R HA 0.010 4.352 4.340 0.003 0.000 0.239 159 R C 2.532 178.825 176.300 -0.012 0.000 1.137 159 R CA 1.302 57.397 56.100 -0.009 0.000 0.943 159 R CB -0.783 29.512 30.300 -0.008 0.000 0.850 159 R HN 0.431 nan 8.270 nan 0.000 0.433 160 I N -0.092 120.469 120.570 -0.016 0.000 2.530 160 I HA -0.215 3.957 4.170 0.003 0.000 0.257 160 I C 1.539 177.646 176.117 -0.017 0.000 1.179 160 I CA 1.295 62.583 61.300 -0.020 0.000 1.440 160 I CB -0.224 37.758 38.000 -0.031 0.000 1.087 160 I HN 0.273 nan 8.210 nan 0.000 0.440 161 A N -0.105 122.706 122.820 -0.015 0.000 2.348 161 A HA 0.435 4.757 4.320 0.003 0.000 0.224 161 A C 1.643 179.221 177.584 -0.010 0.000 1.227 161 A CA 0.567 52.597 52.037 -0.012 0.000 0.885 161 A CB -0.033 18.959 19.000 -0.013 0.000 0.933 161 A HN 0.483 nan 8.150 nan 0.000 0.506 162 G N -0.814 107.981 108.800 -0.009 0.000 2.137 162 G HA2 -0.184 3.778 3.960 0.003 0.000 0.237 162 G HA3 -0.184 3.778 3.960 0.003 0.000 0.237 162 G C -0.132 174.764 174.900 -0.006 0.000 1.002 162 G CA 0.295 45.391 45.100 -0.007 0.000 0.702 162 G HN 0.465 nan 8.290 nan 0.000 0.515 163 L N 0.741 121.960 121.223 -0.007 0.000 2.319 163 L HA 0.426 4.768 4.340 0.003 0.000 0.281 163 L C 0.173 177.039 176.870 -0.006 0.000 1.005 163 L CA -0.736 54.100 54.840 -0.007 0.000 0.828 163 L CB 1.457 43.511 42.059 -0.007 0.000 1.227 163 L HN 0.178 nan 8.230 nan 0.000 0.415 164 E N 3.571 123.767 120.200 -0.006 0.000 1.932 164 E HA 0.122 4.474 4.350 0.003 0.000 0.275 164 E C -0.428 176.168 176.600 -0.007 0.000 1.159 164 E CA -0.501 55.896 56.400 -0.006 0.000 0.905 164 E CB 0.907 30.604 29.700 -0.005 0.000 1.059 164 E HN 0.305 nan 8.360 nan 0.000 0.400 165 V N 4.756 124.667 119.914 -0.006 0.000 2.459 165 V HA -0.101 4.021 4.120 0.003 0.000 0.255 165 V C 1.350 177.439 176.094 -0.009 0.000 1.015 165 V CA 0.377 62.672 62.300 -0.008 0.000 1.163 165 V CB -0.450 31.370 31.823 -0.005 0.000 1.109 165 V HN 0.544 nan 8.190 nan 0.000 0.473 166 K N 3.408 123.801 120.400 -0.011 0.000 2.555 166 K HA 0.137 4.459 4.320 0.003 0.000 0.193 166 K C 0.943 177.534 176.600 -0.016 0.000 1.032 166 K CA 0.817 57.096 56.287 -0.012 0.000 1.004 166 K CB -0.252 32.241 32.500 -0.013 0.000 0.804 166 K HN 0.870 nan 8.250 nan 0.000 0.496 167 R N 0.579 121.068 120.500 -0.018 0.000 7.093 167 R HA 0.062 4.404 4.340 0.003 0.000 0.264 167 R C -1.304 174.978 176.300 -0.029 0.000 0.827 167 R CA -0.298 55.788 56.100 -0.024 0.000 1.788 167 R CB -1.703 28.578 30.300 -0.032 0.000 1.201 167 R HN 0.248 nan 8.270 nan 0.000 0.847 168 I N 5.969 126.526 120.570 -0.022 0.000 2.276 168 I HA 0.520 4.692 4.170 0.003 0.000 0.290 168 I C 0.457 176.552 176.117 -0.038 0.000 1.109 168 I CA -0.783 60.503 61.300 -0.022 0.000 1.229 168 I CB -0.079 37.923 38.000 0.002 0.000 1.452 168 I HN 0.716 nan 8.210 nan 0.000 0.497 169 I N 4.208 124.740 120.570 -0.064 0.000 3.021 169 I HA 0.405 4.577 4.170 0.003 0.000 0.303 169 I C 0.423 176.481 176.117 -0.097 0.000 1.044 169 I CA -0.702 60.544 61.300 -0.090 0.000 1.266 169 I CB 0.237 38.158 38.000 -0.132 0.000 1.447 169 I HN 0.369 nan 8.210 nan 0.000 0.593 170 N N 2.261 120.899 118.700 -0.103 0.000 2.492 170 N HA 0.021 4.763 4.740 0.003 0.000 0.260 170 N C 0.695 176.141 175.510 -0.106 0.000 1.215 170 N CA 0.149 53.137 53.050 -0.104 0.000 0.923 170 N CB 0.898 39.343 38.487 -0.069 0.000 1.092 170 N HN 0.685 nan 8.380 nan 0.000 0.448 171 E N 2.174 122.296 120.200 -0.130 0.000 2.051 171 E HA -0.158 4.194 4.350 0.003 0.000 0.192 171 E C -0.877 175.693 176.600 -0.050 0.000 0.991 171 E CA 1.238 57.574 56.400 -0.106 0.000 0.799 171 E CB -0.497 29.120 29.700 -0.139 0.000 0.748 171 E HN 0.556 nan 8.360 nan 0.000 0.449 172 P HA -0.129 nan 4.420 nan 0.000 0.215 172 P C 1.322 178.653 177.300 0.051 0.000 1.157 172 P CA 1.521 64.636 63.100 0.025 0.000 0.863 172 P CB -0.156 31.564 31.700 0.033 0.000 0.787 173 T N -0.117 114.452 114.554 0.026 0.000 2.720 173 T HA -0.171 4.181 4.350 0.003 0.000 0.268 173 T C 1.943 176.630 174.700 -0.022 0.000 1.037 173 T CA 1.781 63.892 62.100 0.018 0.000 1.144 173 T CB -1.059 67.734 68.868 -0.124 0.000 0.864 173 T HN 0.074 nan 8.240 nan 0.000 0.444 174 A N 1.666 124.455 122.820 -0.052 0.000 1.892 174 A HA -0.008 4.314 4.320 0.003 0.000 0.218 174 A C 2.673 180.249 177.584 -0.014 0.000 1.188 174 A CA 2.169 54.173 52.037 -0.055 0.000 0.631 174 A CB -1.243 17.718 19.000 -0.065 0.000 0.822 174 A HN 0.545 nan 8.150 nan 0.000 0.447 175 A N -0.571 122.265 122.820 0.028 0.000 1.930 175 A HA 0.217 4.539 4.320 0.003 0.000 0.217 175 A C 2.483 180.178 177.584 0.185 0.000 1.175 175 A CA 1.997 54.081 52.037 0.078 0.000 0.627 175 A CB -0.930 18.155 19.000 0.141 0.000 0.815 175 A HN 1.058 nan 8.150 nan 0.000 0.443 176 A N -0.100 122.832 122.820 0.188 0.000 1.858 176 A HA -0.028 4.294 4.320 0.003 0.000 0.216 176 A C 2.079 179.795 177.584 0.219 0.000 1.190 176 A CA 1.546 53.728 52.037 0.241 0.000 0.617 176 A CB -0.695 18.463 19.000 0.263 0.000 0.827 176 A HN 0.438 nan 8.150 nan 0.000 0.443 177 L N -0.389 120.927 121.223 0.154 0.000 2.191 177 L HA -0.170 4.172 4.340 0.003 0.000 0.212 177 L C 2.950 179.851 176.870 0.051 0.000 1.103 177 L CA 1.120 56.024 54.840 0.106 0.000 0.769 177 L CB -0.464 41.595 42.059 -0.000 0.000 0.908 177 L HN 0.415 nan 8.230 nan 0.000 0.438 178 A N -1.119 121.703 122.820 0.003 0.000 1.933 178 A HA -0.204 4.118 4.320 0.003 0.000 0.218 178 A C 2.039 179.522 177.584 -0.168 0.000 1.175 178 A CA 1.493 53.463 52.037 -0.112 0.000 0.628 178 A CB -0.620 18.259 19.000 -0.201 0.000 0.814 178 A HN 0.365 nan 8.150 nan 0.000 0.444 179 Y N -1.286 119.035 120.300 0.035 0.000 2.201 179 Y HA 0.306 4.857 4.550 0.003 0.000 0.292 179 Y C 1.921 177.840 175.900 0.032 0.000 1.119 179 Y CA 1.029 59.149 58.100 0.032 0.000 1.127 179 Y CB 0.094 38.574 38.460 0.034 0.000 1.019 179 Y HN 0.423 nan 8.280 nan 0.000 0.514 180 G N -0.874 108.045 108.800 0.198 0.000 2.507 180 G HA2 -0.046 3.916 3.960 0.003 0.000 0.225 180 G HA3 -0.046 3.916 3.960 0.003 0.000 0.225 180 G C -0.680 174.286 174.900 0.110 0.000 1.078 180 G CA -0.571 44.605 45.100 0.127 0.000 0.939 180 G HN 0.014 nan 8.290 nan 0.000 0.538 181 L N 1.159 122.462 121.223 0.133 0.000 2.923 181 L HA 0.425 4.767 4.340 0.003 0.000 0.231 181 L C 0.184 177.101 176.870 0.078 0.000 1.300 181 L CA -0.047 54.843 54.840 0.085 0.000 1.184 181 L CB -0.309 41.800 42.059 0.084 0.000 1.511 181 L HN 0.161 nan 8.230 nan 0.000 0.448 182 D N 0.369 120.818 120.400 0.082 0.000 2.929 182 D HA 0.067 4.709 4.640 0.003 0.000 0.291 182 D C 1.320 177.634 176.300 0.024 0.000 1.086 182 D CA 0.568 54.624 54.000 0.094 0.000 0.971 182 D CB 0.896 41.786 40.800 0.150 0.000 1.275 182 D HN 0.324 nan 8.370 nan 0.000 0.469 186 G N 0.719 109.499 108.800 -0.033 0.000 3.601 186 G HA2 0.441 4.403 3.960 0.003 0.000 0.192 186 G HA3 0.441 4.403 3.960 0.003 0.000 0.192 186 G C -0.344 174.524 174.900 -0.053 0.000 1.184 186 G CA 0.225 45.301 45.100 -0.039 0.000 0.891 186 G HN 0.486 nan 8.290 nan 0.000 0.706 187 N N -0.161 118.506 118.700 -0.056 0.000 2.777 187 N HA 0.418 5.160 4.740 0.003 0.000 0.260 187 N C -1.091 174.380 175.510 -0.064 0.000 1.113 187 N CA -0.532 52.478 53.050 -0.066 0.000 0.996 187 N CB 1.221 39.677 38.487 -0.051 0.000 1.584 187 N HN 0.138 nan 8.380 nan 0.000 0.573 188 R N 1.409 121.861 120.500 -0.080 0.000 2.744 188 R HA 0.593 4.935 4.340 0.003 0.000 0.279 188 R C -1.153 175.102 176.300 -0.074 0.000 0.977 188 R CA -0.951 55.106 56.100 -0.072 0.000 0.906 188 R CB 2.149 32.408 30.300 -0.069 0.000 1.197 188 R HN 0.278 nan 8.270 nan 0.000 0.463 189 T N 3.213 117.726 114.554 -0.068 0.000 2.842 189 T HA 0.428 4.780 4.350 0.003 0.000 0.308 189 T C -0.007 174.644 174.700 -0.081 0.000 1.041 189 T CA -0.436 61.626 62.100 -0.064 0.000 0.964 189 T CB 0.242 69.076 68.868 -0.055 0.000 0.972 189 T HN 0.289 nan 8.240 nan 0.000 0.460 190 I N 2.455 122.989 120.570 -0.060 0.000 2.566 190 I HA 0.704 4.876 4.170 0.003 0.000 0.303 190 I C 0.250 176.337 176.117 -0.051 0.000 0.983 190 I CA -0.737 60.525 61.300 -0.063 0.000 1.235 190 I CB 1.475 39.466 38.000 -0.016 0.000 1.386 190 I HN 0.597 nan 8.210 nan 0.000 0.494 191 A N 5.313 128.084 122.820 -0.081 0.000 2.411 191 A HA 0.658 4.980 4.320 0.003 0.000 0.285 191 A C -1.032 176.591 177.584 0.066 0.000 1.129 191 A CA -0.467 51.557 52.037 -0.022 0.000 0.736 191 A CB 0.944 19.852 19.000 -0.152 0.000 1.186 191 A HN 0.388 nan 8.150 nan 0.000 0.445 192 V N 3.466 123.453 119.914 0.122 0.000 2.348 192 V HA 0.146 4.268 4.120 0.003 0.000 0.270 192 V C -0.491 175.756 176.094 0.255 0.000 1.037 192 V CA -0.376 62.024 62.300 0.167 0.000 0.872 192 V CB 0.504 32.403 31.823 0.126 0.000 1.002 192 V HN 0.749 nan 8.190 nan 0.000 0.464 193 Y N 4.169 124.586 120.300 0.194 0.000 2.486 193 Y HA 0.371 4.923 4.550 0.003 0.000 0.348 193 Y C 0.119 176.187 175.900 0.280 0.000 1.000 193 Y CA -1.041 57.239 58.100 0.300 0.000 1.253 193 Y CB 0.804 39.434 38.460 0.283 0.000 1.140 193 Y HN 0.757 nan 8.280 nan 0.000 0.526 194 D N 6.173 126.581 120.400 0.013 0.000 2.462 194 D HA 0.230 4.872 4.640 0.003 0.000 0.249 194 D C -1.809 174.506 176.300 0.026 0.000 1.117 194 D CA -0.442 53.530 54.000 -0.048 0.000 0.900 194 D CB 0.339 41.106 40.800 -0.055 0.000 1.039 194 D HN 0.432 nan 8.370 nan 0.000 0.516 195 L N 4.037 125.179 121.223 -0.136 0.000 2.262 195 L HA 0.717 5.059 4.340 0.003 0.000 0.288 195 L C 0.440 177.239 176.870 -0.119 0.000 1.035 195 L CA -0.055 54.705 54.840 -0.134 0.000 0.820 195 L CB 0.913 42.722 42.059 -0.416 0.000 1.204 195 L HN 0.404 nan 8.230 nan 0.000 0.424 196 G N 2.435 111.198 108.800 -0.061 0.000 2.702 196 G HA2 0.429 4.391 3.960 0.003 0.000 0.254 196 G HA3 0.429 4.391 3.960 0.003 0.000 0.254 196 G C 0.712 175.564 174.900 -0.080 0.000 1.380 196 G CA -0.150 44.914 45.100 -0.061 0.000 1.042 196 G HN 0.713 nan 8.290 nan 0.000 0.557 197 G N -1.325 107.449 108.800 -0.043 0.000 2.443 197 G HA2 0.272 4.233 3.960 0.003 0.000 0.219 197 G HA3 0.272 4.233 3.960 0.003 0.000 0.219 197 G C 1.126 176.019 174.900 -0.011 0.000 1.131 197 G CA 1.595 46.672 45.100 -0.038 0.000 0.775 197 G HN 1.201 nan 8.290 nan 0.000 0.547 198 G N -1.248 107.567 108.800 0.024 0.000 2.801 198 G HA2 0.342 4.304 3.960 0.003 0.000 0.191 198 G HA3 0.342 4.304 3.960 0.003 0.000 0.191 198 G C 0.285 175.244 174.900 0.099 0.000 1.223 198 G CA 0.818 45.959 45.100 0.068 0.000 0.904 198 G HN 0.628 nan 8.290 nan 0.000 0.789 199 T N -1.408 113.193 114.554 0.079 0.000 2.876 199 T HA 0.657 5.009 4.350 0.003 0.000 0.289 199 T C -1.574 173.189 174.700 0.105 0.000 1.014 199 T CA -0.847 61.311 62.100 0.097 0.000 0.986 199 T CB 2.581 71.499 68.868 0.083 0.000 1.021 199 T HN 0.139 nan 8.240 nan 0.000 0.458 200 F N 2.602 122.529 119.950 -0.038 0.000 2.427 200 F HA 0.549 5.079 4.527 0.005 0.000 0.348 200 F C -1.298 174.468 175.800 -0.056 0.000 1.125 200 F CA -1.504 56.443 58.000 -0.089 0.000 0.989 200 F CB 1.017 39.968 39.000 -0.082 0.000 1.165 200 F HN 0.597 nan 8.300 nan 0.000 0.442 201 D N 7.419 127.385 120.400 -0.724 0.000 2.629 201 D HA 0.282 4.924 4.640 0.003 0.000 0.250 201 D C -1.081 174.809 176.300 -0.684 0.000 1.126 201 D CA -0.264 53.357 54.000 -0.633 0.000 0.852 201 D CB 2.953 43.646 40.800 -0.179 0.000 1.335 201 D HN 0.391 nan 8.370 nan 0.000 0.518 202 I N 0.930 121.151 120.570 -0.582 0.000 2.412 202 I HA 0.349 4.521 4.170 0.003 0.000 0.296 202 I C -0.863 175.229 176.117 -0.043 0.000 0.987 202 I CA -0.752 60.426 61.300 -0.204 0.000 1.180 202 I CB 1.398 39.386 38.000 -0.019 0.000 1.340 202 I HN 0.142 nan 8.210 nan 0.000 0.455 203 S N 7.527 123.252 115.700 0.042 0.000 2.557 203 S HA 0.654 5.126 4.470 0.003 0.000 0.291 203 S C -0.615 174.034 174.600 0.081 0.000 1.116 203 S CA -0.456 57.778 58.200 0.056 0.000 0.992 203 S CB 1.245 64.473 63.200 0.047 0.000 1.028 203 S HN 0.426 nan 8.310 nan 0.000 0.484 204 I N 4.371 124.986 120.570 0.076 0.000 2.354 204 I HA 0.465 4.637 4.170 0.003 0.000 0.286 204 I C -0.746 175.403 176.117 0.053 0.000 1.007 204 I CA -0.775 60.564 61.300 0.065 0.000 1.167 204 I CB 0.687 38.733 38.000 0.077 0.000 1.320 204 I HN 0.512 nan 8.210 nan 0.000 0.458 205 I N 2.252 122.850 120.570 0.047 0.000 2.646 205 I HA 0.650 4.822 4.170 0.003 0.000 0.299 205 I C -0.505 175.626 176.117 0.022 0.000 1.036 205 I CA -0.834 60.499 61.300 0.054 0.000 1.074 205 I CB 1.761 39.818 38.000 0.096 0.000 1.258 205 I HN 0.364 nan 8.210 nan 0.000 0.430 206 E N 3.614 123.820 120.200 0.010 0.000 2.151 206 E HA 0.543 4.895 4.350 0.003 0.000 0.275 206 E C -1.097 175.443 176.600 -0.100 0.000 0.936 206 E CA -0.479 55.899 56.400 -0.036 0.000 0.777 206 E CB 1.157 30.843 29.700 -0.024 0.000 1.108 206 E HN 0.575 nan 8.360 nan 0.000 0.401 207 I N 3.480 123.940 120.570 -0.183 0.000 2.373 207 I HA 0.144 4.316 4.170 0.003 0.000 0.287 207 I C 0.132 176.086 176.117 -0.272 0.000 1.124 207 I CA -0.737 60.328 61.300 -0.391 0.000 1.273 207 I CB -0.334 37.372 38.000 -0.489 0.000 1.578 207 I HN 0.602 nan 8.210 nan 0.000 0.572 208 D N 3.134 123.427 120.400 -0.178 0.000 2.455 208 D HA 0.419 5.061 4.640 0.003 0.000 0.265 208 D C 0.587 176.815 176.300 -0.119 0.000 1.284 208 D CA 0.820 54.752 54.000 -0.114 0.000 0.944 208 D CB -0.169 40.591 40.800 -0.066 0.000 1.121 208 D HN 0.661 nan 8.370 nan 0.000 0.525 215 T N 0.394 114.881 114.554 -0.112 0.000 2.902 215 T HA 0.895 5.247 4.350 0.003 0.000 0.280 215 T C -0.763 173.787 174.700 -0.251 0.000 0.992 215 T CA -0.310 61.778 62.100 -0.019 0.000 1.015 215 T CB 0.140 69.013 68.868 0.008 0.000 1.044 215 T HN 0.444 nan 8.240 nan 0.000 0.520 216 F N 1.301 121.256 119.950 0.009 0.000 2.547 216 F HA 0.533 5.062 4.527 0.003 0.000 0.316 216 F C 0.176 175.983 175.800 0.011 0.000 1.121 216 F CA -0.845 57.161 58.000 0.010 0.000 0.911 216 F CB 2.131 41.136 39.000 0.009 0.000 1.179 216 F HN 0.553 nan 8.300 nan 0.000 0.443 217 E N 2.363 122.648 120.200 0.141 0.000 2.317 217 E HA 0.400 4.752 4.350 0.003 0.000 0.270 217 E C -1.539 175.109 176.600 0.079 0.000 0.899 217 E CA -0.574 55.883 56.400 0.096 0.000 0.814 217 E CB 1.878 31.611 29.700 0.055 0.000 1.296 217 E HN 0.415 nan 8.360 nan 0.000 0.404 218 V N 6.039 126.001 119.914 0.080 0.000 2.441 218 V HA -0.099 4.023 4.120 0.003 0.000 0.279 218 V C 1.222 177.349 176.094 0.056 0.000 0.990 218 V CA 0.301 62.642 62.300 0.069 0.000 1.116 218 V CB 0.255 32.117 31.823 0.066 0.000 0.977 218 V HN 0.741 nan 8.190 nan 0.000 0.470 219 L N 5.210 126.464 121.223 0.051 0.000 2.168 219 L HA 0.494 4.836 4.340 0.003 0.000 0.203 219 L C 0.985 177.884 176.870 0.049 0.000 1.078 219 L CA 1.582 56.449 54.840 0.044 0.000 0.780 219 L CB -0.256 41.826 42.059 0.038 0.000 0.939 219 L HN 0.785 nan 8.230 nan 0.000 0.451 220 A N -1.393 121.460 122.820 0.055 0.000 2.512 220 A HA 0.629 4.951 4.320 0.003 0.000 0.294 220 A C -0.844 176.772 177.584 0.055 0.000 1.054 220 A CA -0.373 51.697 52.037 0.056 0.000 0.756 220 A CB 0.713 19.751 19.000 0.064 0.000 1.293 220 A HN 0.110 nan 8.150 nan 0.000 0.395 221 T N 1.927 116.507 114.554 0.044 0.000 2.848 221 T HA 0.686 5.038 4.350 0.003 0.000 0.285 221 T C -0.485 174.210 174.700 -0.009 0.000 0.995 221 T CA -0.698 61.420 62.100 0.030 0.000 0.970 221 T CB 1.357 70.263 68.868 0.063 0.000 0.976 221 T HN 0.730 nan 8.240 nan 0.000 0.441 222 N N 0.806 119.474 118.700 -0.054 0.000 2.484 222 N HA 0.675 5.417 4.740 0.003 0.000 0.269 222 N C -1.143 174.238 175.510 -0.216 0.000 1.237 222 N CA -0.650 52.340 53.050 -0.101 0.000 0.838 222 N CB 2.264 40.725 38.487 -0.042 0.000 1.593 222 N HN 0.958 nan 8.380 nan 0.000 0.485 223 G N 0.879 109.534 108.800 -0.241 0.000 2.349 223 G HA2 0.159 4.121 3.960 0.003 0.000 0.294 223 G HA3 0.159 4.121 3.960 0.003 0.000 0.294 223 G C -2.233 172.561 174.900 -0.177 0.000 1.380 223 G CA -0.427 44.452 45.100 -0.367 0.000 0.811 223 G HN 0.499 nan 8.290 nan 0.000 0.519 224 D N -1.369 118.989 120.400 -0.071 0.000 2.299 224 D HA 0.633 5.275 4.640 0.003 0.000 0.243 224 D C 1.048 177.335 176.300 -0.021 0.000 0.982 224 D CA -0.274 53.730 54.000 0.006 0.000 0.924 224 D CB 2.265 43.154 40.800 0.149 0.000 1.238 224 D HN 0.183 nan 8.370 nan 0.000 0.484 225 T N 0.100 114.607 114.554 -0.080 0.000 3.044 225 T HA 0.018 4.370 4.350 0.003 0.000 0.255 225 T C 0.202 174.983 174.700 0.135 0.000 1.073 225 T CA 0.551 62.608 62.100 -0.071 0.000 1.125 225 T CB 0.068 68.774 68.868 -0.270 0.000 0.908 225 T HN 0.299 nan 8.240 nan 0.000 0.480 226 H N 0.768 119.875 119.070 0.062 0.000 2.418 226 H HA 0.660 5.218 4.556 0.004 0.000 0.238 226 H C -0.816 174.573 175.328 0.101 0.000 1.403 226 H CA -1.108 54.984 56.048 0.074 0.000 1.419 226 H CB -0.115 29.682 29.762 0.060 0.000 1.463 226 H HN 0.147 nan 8.280 nan 0.000 0.515 227 L N 1.278 122.639 121.223 0.230 0.000 2.969 227 L HA 0.496 4.838 4.340 0.003 0.000 0.250 227 L C -0.684 176.274 176.870 0.146 0.000 0.953 227 L CA -0.190 54.781 54.840 0.218 0.000 1.066 227 L CB 0.972 43.176 42.059 0.241 0.000 1.497 227 L HN 0.696 nan 8.230 nan 0.000 0.512 228 G N 0.773 109.617 108.800 0.073 0.000 2.554 228 G HA2 0.429 4.391 3.960 0.003 0.000 0.306 228 G HA3 0.429 4.391 3.960 0.003 0.000 0.306 228 G C 0.509 175.271 174.900 -0.231 0.000 1.320 228 G CA 0.111 45.128 45.100 -0.138 0.000 0.800 228 G HN 0.577 nan 8.290 nan 0.000 0.481 229 G N -0.009 108.597 108.800 -0.324 0.000 2.599 229 G HA2 -0.295 3.667 3.960 0.003 0.000 0.219 229 G HA3 -0.295 3.667 3.960 0.003 0.000 0.219 229 G C 1.431 176.335 174.900 0.008 0.000 1.193 229 G CA 1.937 46.909 45.100 -0.213 0.000 0.778 229 G HN 1.004 nan 8.290 nan 0.000 0.589 230 E N 0.318 120.521 120.200 0.005 0.000 2.253 230 E HA -0.246 4.106 4.350 0.003 0.000 0.202 230 E C 1.508 178.158 176.600 0.083 0.000 1.014 230 E CA 1.705 58.125 56.400 0.034 0.000 0.823 230 E CB -0.305 29.405 29.700 0.016 0.000 0.736 230 E HN 0.461 nan 8.360 nan 0.000 0.478 231 D N -0.825 119.662 120.400 0.144 0.000 2.240 231 D HA -0.030 4.612 4.640 0.003 0.000 0.206 231 D C 1.551 178.021 176.300 0.283 0.000 0.963 231 D CA 0.381 54.497 54.000 0.193 0.000 0.863 231 D CB -0.162 40.771 40.800 0.222 0.000 0.973 231 D HN 0.229 nan 8.370 nan 0.000 0.501 232 F N 1.845 121.798 119.950 0.004 0.000 2.325 232 F HA -0.065 4.464 4.527 0.003 0.000 0.299 232 F C 1.999 177.802 175.800 0.005 0.000 1.090 232 F CA 0.557 58.557 58.000 0.000 0.000 1.392 232 F CB -0.429 38.568 39.000 -0.004 0.000 1.053 232 F HN -0.161 nan 8.300 nan 0.000 0.521 233 D N -0.345 120.172 120.400 0.195 0.000 2.077 233 D HA -0.134 4.508 4.640 0.003 0.000 0.196 233 D C 2.353 178.698 176.300 0.076 0.000 0.986 233 D CA 1.672 55.735 54.000 0.105 0.000 0.829 233 D CB -0.598 40.241 40.800 0.065 0.000 0.983 233 D HN 0.010 nan 8.370 nan 0.000 0.453 234 S N 0.453 116.193 115.700 0.067 0.000 2.462 234 S HA -0.143 4.329 4.470 0.003 0.000 0.243 234 S C 1.820 176.447 174.600 0.045 0.000 1.003 234 S CA 0.709 58.937 58.200 0.046 0.000 0.970 234 S CB 0.007 63.229 63.200 0.037 0.000 0.762 234 S HN 0.201 nan 8.310 nan 0.000 0.510 235 R N 0.598 121.124 120.500 0.043 0.000 2.057 235 R HA 0.094 4.436 4.340 0.003 0.000 0.229 235 R C 2.236 178.577 176.300 0.067 0.000 1.136 235 R CA 0.741 56.855 56.100 0.024 0.000 0.952 235 R CB -1.245 29.031 30.300 -0.040 0.000 0.848 235 R HN 0.347 nan 8.270 nan 0.000 0.430 236 L N 1.375 122.642 121.223 0.074 0.000 2.017 236 L HA -0.113 4.229 4.340 0.003 0.000 0.208 236 L C 2.127 179.073 176.870 0.128 0.000 1.073 236 L CA 1.420 56.334 54.840 0.123 0.000 0.745 236 L CB -0.809 41.308 42.059 0.097 0.000 0.894 236 L HN -0.014 nan 8.230 nan 0.000 0.432 237 I N 0.300 120.912 120.570 0.071 0.000 2.087 237 I HA -0.369 3.802 4.170 0.003 0.000 0.240 237 I C 2.442 178.579 176.117 0.033 0.000 1.054 237 I CA 1.655 62.976 61.300 0.035 0.000 1.311 237 I CB -0.952 37.059 38.000 0.017 0.000 1.024 237 I HN 0.392 nan 8.210 nan 0.000 0.402 238 N N -0.609 118.122 118.700 0.052 0.000 2.069 238 N HA -0.280 4.462 4.740 0.003 0.000 0.191 238 N C 2.098 177.661 175.510 0.087 0.000 1.031 238 N CA 1.772 54.854 53.050 0.054 0.000 0.852 238 N CB -0.500 38.020 38.487 0.056 0.000 1.018 238 N HN 0.377 nan 8.380 nan 0.000 0.423 239 Y N 2.440 122.742 120.300 0.003 0.000 2.096 239 Y HA -0.220 4.332 4.550 0.003 0.000 0.278 239 Y C 2.234 178.148 175.900 0.023 0.000 1.192 239 Y CA 1.430 59.535 58.100 0.009 0.000 1.143 239 Y CB -0.785 37.677 38.460 0.003 0.000 0.963 239 Y HN 0.025 nan 8.280 nan 0.000 0.505 240 L N -1.216 119.875 121.223 -0.220 0.000 2.046 240 L HA -0.219 4.123 4.340 0.003 0.000 0.208 240 L C 2.455 179.220 176.870 -0.174 0.000 1.077 240 L CA 1.354 56.011 54.840 -0.305 0.000 0.747 240 L CB -0.885 41.092 42.059 -0.136 0.000 0.896 240 L HN 0.131 nan 8.230 nan 0.000 0.432 241 V N -0.497 119.363 119.914 -0.090 0.000 2.407 241 V HA -0.234 3.888 4.120 0.003 0.000 0.248 241 V C 2.556 178.656 176.094 0.010 0.000 1.055 241 V CA 1.554 63.830 62.300 -0.040 0.000 1.049 241 V CB -0.435 31.374 31.823 -0.023 0.000 0.662 241 V HN 0.403 nan 8.190 nan 0.000 0.455 242 E N -0.157 120.034 120.200 -0.015 0.000 2.072 242 E HA -0.192 4.160 4.350 0.003 0.000 0.190 242 E C 2.223 178.811 176.600 -0.019 0.000 0.982 242 E CA 1.115 57.519 56.400 0.006 0.000 0.803 242 E CB -0.219 29.504 29.700 0.038 0.000 0.755 242 E HN 0.614 nan 8.360 nan 0.000 0.453 243 E N 0.144 120.262 120.200 -0.136 0.000 2.085 243 E HA -0.169 4.183 4.350 0.003 0.000 0.194 243 E C 1.839 178.424 176.600 -0.026 0.000 0.994 243 E CA 0.779 57.079 56.400 -0.167 0.000 0.801 243 E CB -0.419 28.986 29.700 -0.491 0.000 0.743 243 E HN 0.156 nan 8.360 nan 0.000 0.453 244 F N 1.393 121.253 119.950 -0.150 0.000 2.102 244 F HA -0.142 4.387 4.527 0.003 0.000 0.298 244 F C 2.230 177.991 175.800 -0.066 0.000 1.105 244 F CA 1.881 59.823 58.000 -0.096 0.000 1.239 244 F CB -0.281 38.671 39.000 -0.082 0.000 0.991 244 F HN -0.024 nan 8.300 nan 0.000 0.474 245 K N 0.444 120.905 120.400 0.101 0.000 2.103 245 K HA -0.272 4.050 4.320 0.003 0.000 0.207 245 K C 2.278 178.853 176.600 -0.043 0.000 1.048 245 K CA 1.781 58.080 56.287 0.020 0.000 0.930 245 K CB -0.241 32.286 32.500 0.045 0.000 0.716 245 K HN 0.259 nan 8.250 nan 0.000 0.444 246 K N 0.358 120.736 120.400 -0.037 0.000 2.007 246 K HA -0.111 4.211 4.320 0.003 0.000 0.206 246 K C 1.361 177.914 176.600 -0.080 0.000 1.047 246 K CA 1.835 58.097 56.287 -0.042 0.000 0.937 246 K CB 0.099 32.588 32.500 -0.018 0.000 0.718 246 K HN 0.142 nan 8.250 nan 0.000 0.438 247 D N -0.004 120.327 120.400 -0.115 0.000 2.363 247 D HA -0.062 4.580 4.640 0.003 0.000 0.220 247 D C 0.827 176.980 176.300 -0.245 0.000 0.994 247 D CA 0.923 54.830 54.000 -0.154 0.000 0.890 247 D CB 0.539 41.251 40.800 -0.145 0.000 0.906 247 D HN 0.343 nan 8.370 nan 0.000 0.530 248 Q N -1.679 117.934 119.800 -0.312 0.000 1.988 248 Q HA 0.220 4.562 4.340 0.003 0.000 0.202 248 Q C 0.645 176.503 176.000 -0.237 0.000 0.760 248 Q CA 0.269 55.853 55.803 -0.364 0.000 0.940 248 Q CB 1.916 30.223 28.738 -0.719 0.000 1.214 248 Q HN 0.147 nan 8.270 nan 0.000 0.432 249 G N 1.757 110.467 108.800 -0.151 0.000 2.179 249 G HA2 -0.231 3.731 3.960 0.003 0.000 0.257 249 G HA3 -0.231 3.731 3.960 0.003 0.000 0.257 249 G C 0.011 174.894 174.900 -0.029 0.000 1.010 249 G CA 0.428 45.485 45.100 -0.072 0.000 0.736 249 G HN 0.256 nan 8.290 nan 0.000 0.513 250 I N -0.160 120.411 120.570 0.003 0.000 2.530 250 I HA 0.462 4.634 4.170 0.003 0.000 0.297 250 I C -0.469 175.753 176.117 0.176 0.000 1.011 250 I CA -1.523 59.847 61.300 0.117 0.000 1.107 250 I CB 1.864 40.002 38.000 0.229 0.000 1.285 250 I HN 0.095 nan 8.210 nan 0.000 0.436 251 D N 4.464 124.933 120.400 0.115 0.000 2.454 251 D HA 0.295 4.937 4.640 0.003 0.000 0.225 251 D C 0.722 177.056 176.300 0.056 0.000 1.081 251 D CA -0.378 53.670 54.000 0.079 0.000 0.864 251 D CB 0.908 41.735 40.800 0.045 0.000 1.040 251 D HN 0.197 nan 8.370 nan 0.000 0.517 252 L N 3.561 124.800 121.223 0.026 0.000 2.275 252 L HA 0.071 4.412 4.340 0.003 0.000 0.215 252 L C 2.195 179.046 176.870 -0.031 0.000 1.119 252 L CA 1.062 55.874 54.840 -0.048 0.000 0.790 252 L CB -0.634 41.323 42.059 -0.170 0.000 0.919 252 L HN 0.507 nan 8.230 nan 0.000 0.443 253 R N -0.431 120.062 120.500 -0.012 0.000 2.094 253 R HA -0.232 4.110 4.340 0.003 0.000 0.239 253 R C 2.018 178.317 176.300 -0.002 0.000 1.137 253 R CA 1.534 57.630 56.100 -0.007 0.000 0.943 253 R CB -0.608 29.694 30.300 0.003 0.000 0.850 253 R HN 0.390 nan 8.270 nan 0.000 0.433 254 N N 1.434 120.138 118.700 0.006 0.000 2.182 254 N HA -0.184 4.558 4.740 0.003 0.000 0.192 254 N C -0.078 175.435 175.510 0.005 0.000 1.007 254 N CA 1.159 54.214 53.050 0.009 0.000 0.873 254 N CB -0.348 38.149 38.487 0.016 0.000 0.998 254 N HN 0.100 nan 8.380 nan 0.000 0.436 255 D N -0.267 120.132 120.400 -0.001 0.000 2.347 255 D HA 0.188 4.830 4.640 0.003 0.000 0.235 255 D C -1.702 174.591 176.300 -0.012 0.000 1.149 255 D CA -2.196 51.800 54.000 -0.005 0.000 0.850 255 D CB 1.551 42.345 40.800 -0.010 0.000 1.061 255 D HN 0.094 nan 8.370 nan 0.000 0.487 256 P HA -0.119 nan 4.420 nan 0.000 0.213 256 P C 1.855 179.148 177.300 -0.012 0.000 1.170 256 P CA 0.202 63.298 63.100 -0.006 0.000 0.893 256 P CB 0.383 32.083 31.700 0.000 0.000 0.784 257 L N -0.504 120.714 121.223 -0.008 0.000 2.043 257 L HA -0.227 4.115 4.340 0.003 0.000 0.212 257 L C 2.092 178.950 176.870 -0.020 0.000 1.075 257 L CA 2.607 57.442 54.840 -0.009 0.000 0.752 257 L CB -1.229 40.829 42.059 -0.002 0.000 0.891 257 L HN -0.036 nan 8.230 nan 0.000 0.432 258 A N -0.956 121.846 122.820 -0.030 0.000 1.929 258 A HA -0.183 4.139 4.320 0.003 0.000 0.216 258 A C 2.148 179.689 177.584 -0.072 0.000 1.176 258 A CA 1.269 53.271 52.037 -0.059 0.000 0.628 258 A CB -0.270 18.681 19.000 -0.081 0.000 0.816 258 A HN 0.388 nan 8.150 nan 0.000 0.444 259 M N -1.050 118.517 119.600 -0.054 0.000 2.077 259 M HA -0.130 4.352 4.480 0.003 0.000 0.261 259 M C 2.321 178.596 176.300 -0.040 0.000 1.070 259 M CA 1.936 57.206 55.300 -0.050 0.000 1.125 259 M CB -1.271 31.309 32.600 -0.034 0.000 1.339 259 M HN 0.547 nan 8.290 nan 0.000 0.409 260 Q N 0.410 120.191 119.800 -0.030 0.000 2.197 260 Q HA -0.153 4.189 4.340 0.003 0.000 0.207 260 Q C 2.017 178.000 176.000 -0.029 0.000 0.984 260 Q CA 1.847 57.634 55.803 -0.026 0.000 0.869 260 Q CB -0.256 28.470 28.738 -0.020 0.000 0.906 260 Q HN 0.368 nan 8.270 nan 0.000 0.426 261 R N -1.040 119.440 120.500 -0.033 0.000 2.073 261 R HA -0.047 4.295 4.340 0.003 0.000 0.229 261 R C 2.071 178.346 176.300 -0.042 0.000 1.120 261 R CA 1.141 57.221 56.100 -0.034 0.000 0.967 261 R CB -0.273 30.006 30.300 -0.034 0.000 0.862 261 R HN 0.357 nan 8.270 nan 0.000 0.436 262 L N 1.553 122.741 121.223 -0.058 0.000 2.156 262 L HA -0.102 4.240 4.340 0.003 0.000 0.208 262 L C 2.118 178.964 176.870 -0.039 0.000 1.095 262 L CA 1.747 56.548 54.840 -0.065 0.000 0.770 262 L CB -0.389 41.610 42.059 -0.099 0.000 0.914 262 L HN 0.000 nan 8.230 nan 0.000 0.439 263 K N -0.087 120.294 120.400 -0.033 0.000 2.032 263 K HA -0.214 4.107 4.320 0.003 0.000 0.209 263 K C 1.792 178.382 176.600 -0.015 0.000 1.048 263 K CA 2.033 58.308 56.287 -0.021 0.000 0.927 263 K CB -0.157 32.328 32.500 -0.024 0.000 0.712 263 K HN 0.558 nan 8.250 nan 0.000 0.441 264 E N 0.226 120.414 120.200 -0.019 0.000 2.047 264 E HA -0.161 4.191 4.350 0.003 0.000 0.191 264 E C 2.121 178.716 176.600 -0.009 0.000 0.987 264 E CA 0.944 57.334 56.400 -0.015 0.000 0.799 264 E CB -0.192 29.497 29.700 -0.018 0.000 0.752 264 E HN 0.426 nan 8.360 nan 0.000 0.449 265 A N 2.034 124.847 122.820 -0.013 0.000 1.908 265 A HA -0.183 4.139 4.320 0.003 0.000 0.218 265 A C 2.488 180.075 177.584 0.004 0.000 1.181 265 A CA 2.004 54.037 52.037 -0.007 0.000 0.627 265 A CB -0.753 18.237 19.000 -0.016 0.000 0.818 265 A HN 0.299 nan 8.150 nan 0.000 0.445 266 A N -0.265 122.559 122.820 0.006 0.000 1.883 266 A HA -0.203 4.119 4.320 0.003 0.000 0.217 266 A C 1.926 179.528 177.584 0.028 0.000 1.186 266 A CA 1.731 53.783 52.037 0.025 0.000 0.624 266 A CB -0.596 18.421 19.000 0.027 0.000 0.822 266 A HN 0.661 nan 8.150 nan 0.000 0.444 267 E N -0.501 119.710 120.200 0.017 0.000 2.077 267 E HA -0.207 4.145 4.350 0.003 0.000 0.193 267 E C 2.109 178.717 176.600 0.015 0.000 0.989 267 E CA 1.287 57.696 56.400 0.016 0.000 0.800 267 E CB -0.154 29.548 29.700 0.003 0.000 0.746 267 E HN 0.645 nan 8.360 nan 0.000 0.452 268 K N 1.050 121.456 120.400 0.010 0.000 2.155 268 K HA -0.066 4.256 4.320 0.003 0.000 0.203 268 K C 2.035 178.645 176.600 0.016 0.000 1.052 268 K CA 0.966 57.258 56.287 0.009 0.000 0.948 268 K CB 0.016 32.519 32.500 0.004 0.000 0.728 268 K HN 0.060 nan 8.250 nan 0.000 0.448 269 A N 2.263 125.097 122.820 0.022 0.000 1.832 269 A HA -0.192 4.130 4.320 0.003 0.000 0.214 269 A C 2.124 179.729 177.584 0.036 0.000 1.200 269 A CA 1.822 53.877 52.037 0.031 0.000 0.610 269 A CB -0.686 18.339 19.000 0.041 0.000 0.842 269 A HN 0.426 nan 8.150 nan 0.000 0.444 270 K N -0.287 120.139 120.400 0.043 0.000 2.107 270 K HA -0.212 4.110 4.320 0.003 0.000 0.211 270 K C 1.832 178.458 176.600 0.044 0.000 1.049 270 K CA 2.118 58.436 56.287 0.052 0.000 0.927 270 K CB -0.385 32.155 32.500 0.066 0.000 0.714 270 K HN 0.549 nan 8.250 nan 0.000 0.452 271 I N 0.800 121.389 120.570 0.032 0.000 2.286 271 I HA -0.212 3.960 4.170 0.003 0.000 0.245 271 I C 2.120 178.251 176.117 0.023 0.000 1.104 271 I CA 1.243 62.557 61.300 0.024 0.000 1.397 271 I CB -0.284 37.724 38.000 0.014 0.000 1.072 271 I HN 0.281 nan 8.210 nan 0.000 0.417 272 E N 0.910 121.123 120.200 0.021 0.000 2.153 272 E HA -0.150 4.202 4.350 0.003 0.000 0.194 272 E C 1.544 178.157 176.600 0.022 0.000 0.988 272 E CA 0.876 57.287 56.400 0.019 0.000 0.811 272 E CB -0.088 29.623 29.700 0.017 0.000 0.746 272 E HN 0.479 nan 8.360 nan 0.000 0.466 273 L N 1.150 122.389 121.223 0.026 0.000 2.873 273 L HA 0.027 4.369 4.340 0.003 0.000 0.252 273 L C 0.577 177.463 176.870 0.027 0.000 1.266 273 L CA 0.126 54.982 54.840 0.026 0.000 1.111 273 L CB 0.037 42.113 42.059 0.028 0.000 1.440 273 L HN -0.014 nan 8.230 nan 0.000 0.427 274 S N -1.993 113.723 115.700 0.026 0.000 2.911 274 S HA 0.107 4.579 4.470 0.003 0.000 0.261 274 S C 0.864 175.478 174.600 0.024 0.000 1.021 274 S CA -0.163 58.054 58.200 0.028 0.000 1.222 274 S CB 0.780 64.001 63.200 0.034 0.000 1.171 274 S HN 0.439 nan 8.310 nan 0.000 0.669 275 S N 0.198 115.910 115.700 0.020 0.000 2.904 275 S HA 0.652 5.124 4.470 0.003 0.000 0.260 275 S C 0.051 174.659 174.600 0.015 0.000 1.000 275 S CA -0.046 58.164 58.200 0.017 0.000 1.274 275 S CB 0.846 64.055 63.200 0.015 0.000 1.196 275 S HN 0.465 nan 8.310 nan 0.000 0.678 276 A N 1.000 123.829 122.820 0.015 0.000 2.564 276 A HA 0.771 5.093 4.320 0.003 0.000 0.288 276 A C -0.243 177.349 177.584 0.013 0.000 1.164 276 A CA -0.491 51.554 52.037 0.014 0.000 0.712 276 A CB 0.872 19.880 19.000 0.014 0.000 1.303 276 A HN -0.044 nan 8.150 nan 0.000 0.418 277 Q N -0.513 119.294 119.800 0.012 0.000 2.392 277 Q HA 0.104 4.446 4.340 0.003 0.000 0.219 277 Q C -0.179 175.828 176.000 0.011 0.000 0.895 277 Q CA 0.932 56.741 55.803 0.010 0.000 0.929 277 Q CB 0.564 29.306 28.738 0.008 0.000 1.077 277 Q HN 0.812 nan 8.270 nan 0.000 0.532 278 Q N -1.573 118.236 119.800 0.015 0.000 2.472 278 Q HA 0.645 4.987 4.340 0.003 0.000 0.281 278 Q C -1.128 174.886 176.000 0.022 0.000 0.997 278 Q CA -0.540 55.275 55.803 0.020 0.000 0.828 278 Q CB 1.968 30.718 28.738 0.020 0.000 1.443 278 Q HN -0.135 nan 8.270 nan 0.000 0.390 279 T N -0.342 114.229 114.554 0.029 0.000 2.778 279 T HA 0.481 4.833 4.350 0.003 0.000 0.293 279 T C -1.758 172.961 174.700 0.033 0.000 1.144 279 T CA -0.353 61.764 62.100 0.027 0.000 1.010 279 T CB 1.870 70.754 68.868 0.026 0.000 1.325 279 T HN 0.678 nan 8.240 nan 0.000 0.515 280 D N 0.798 121.215 120.400 0.027 0.000 2.481 280 D HA 0.473 5.115 4.640 0.003 0.000 0.246 280 D C -0.766 175.548 176.300 0.023 0.000 1.109 280 D CA -0.287 53.730 54.000 0.028 0.000 0.845 280 D CB 1.627 42.438 40.800 0.020 0.000 1.160 280 D HN 0.265 nan 8.370 nan 0.000 0.534 281 V N 3.825 123.756 119.914 0.028 0.000 2.326 281 V HA 0.136 4.258 4.120 0.003 0.000 0.249 281 V C 0.213 176.311 176.094 0.007 0.000 1.114 281 V CA -0.344 61.965 62.300 0.014 0.000 1.028 281 V CB -0.223 31.607 31.823 0.011 0.000 1.170 281 V HN 0.475 nan 8.190 nan 0.000 0.494 282 N N 5.819 124.519 118.700 -0.001 0.000 2.527 282 N HA 0.396 5.138 4.740 0.003 0.000 0.236 282 N C -0.887 174.610 175.510 -0.021 0.000 0.999 282 N CA -0.251 52.794 53.050 -0.008 0.000 0.935 282 N CB 1.018 39.498 38.487 -0.011 0.000 1.132 282 N HN 0.584 nan 8.380 nan 0.000 0.511 283 L N 5.561 126.769 121.223 -0.024 0.000 2.384 283 L HA 0.450 4.792 4.340 0.003 0.000 0.261 283 L C -2.083 174.764 176.870 -0.039 0.000 1.024 283 L CA -1.667 53.154 54.840 -0.032 0.000 0.899 283 L CB 1.779 43.810 42.059 -0.047 0.000 1.243 283 L HN 0.234 nan 8.230 nan 0.000 0.449 284 P HA -0.041 nan 4.420 nan 0.000 0.271 284 P C -0.318 176.934 177.300 -0.080 0.000 1.244 284 P CA -0.016 62.883 63.100 -0.336 0.000 0.793 284 P CB 0.321 31.795 31.700 -0.377 0.000 0.984 285 Y N -1.903 118.508 120.300 0.186 0.000 3.007 285 Y HA -0.197 4.355 4.550 0.003 0.000 0.212 285 Y C 1.694 177.684 175.900 0.150 0.000 1.180 285 Y CA 0.167 58.449 58.100 0.303 0.000 1.076 285 Y CB -2.443 36.097 38.460 0.135 0.000 1.254 285 Y HN 0.199 nan 8.280 nan 0.000 0.534 286 I N -0.237 120.449 120.570 0.193 0.000 2.454 286 I HA -0.165 4.007 4.170 0.003 0.000 0.254 286 I C 1.385 177.529 176.117 0.045 0.000 1.156 286 I CA 2.135 63.461 61.300 0.043 0.000 1.433 286 I CB -0.099 37.827 38.000 -0.122 0.000 1.082 286 I HN 0.537 nan 8.210 nan 0.000 0.432 287 T N -3.097 111.538 114.554 0.135 0.000 2.676 287 T HA 0.781 5.133 4.350 0.003 0.000 0.299 287 T C -0.894 173.893 174.700 0.144 0.000 1.657 287 T CA -0.379 61.795 62.100 0.123 0.000 0.985 287 T CB 0.536 69.474 68.868 0.115 0.000 1.926 287 T HN 0.542 nan 8.240 nan 0.000 0.456 288 A N 0.233 123.119 122.820 0.110 0.000 2.597 288 A HA 0.805 5.127 4.320 0.003 0.000 0.292 288 A C -1.821 175.799 177.584 0.059 0.000 1.057 288 A CA -0.070 52.017 52.037 0.083 0.000 0.674 288 A CB 1.366 20.418 19.000 0.087 0.000 1.278 288 A HN 1.430 nan 8.150 nan 0.000 0.416 289 D N -0.802 119.620 120.400 0.038 0.000 3.236 289 D HA 0.597 5.239 4.640 0.003 0.000 0.325 289 D C 0.976 177.285 176.300 0.014 0.000 1.352 289 D CA 0.368 54.383 54.000 0.026 0.000 0.979 289 D CB 0.597 41.410 40.800 0.021 0.000 1.410 289 D HN 1.029 nan 8.370 nan 0.000 0.588 290 A N -0.714 122.110 122.820 0.007 0.000 1.972 290 A HA 0.130 4.452 4.320 0.003 0.000 0.219 290 A C 1.948 179.530 177.584 -0.003 0.000 1.169 290 A CA 2.701 54.740 52.037 0.003 0.000 0.635 290 A CB -1.647 17.353 19.000 -0.000 0.000 0.810 290 A HN 0.881 nan 8.150 nan 0.000 0.446 291 T N -1.121 113.427 114.554 -0.010 0.000 3.278 291 T HA 0.486 4.838 4.350 0.003 0.000 0.251 291 T C 1.126 175.813 174.700 -0.021 0.000 1.039 291 T CA 1.017 63.105 62.100 -0.019 0.000 0.935 291 T CB -0.942 67.907 68.868 -0.032 0.000 1.034 291 T HN 1.858 nan 8.240 nan 0.000 0.575 292 G N 1.270 110.065 108.800 -0.007 0.000 2.685 292 G HA2 0.030 3.992 3.960 0.003 0.000 0.387 292 G HA3 0.030 3.992 3.960 0.003 0.000 0.387 292 G C -3.067 171.832 174.900 -0.003 0.000 1.324 292 G CA -0.517 44.582 45.100 -0.002 0.000 0.878 292 G HN 0.338 nan 8.290 nan 0.000 0.527 293 P HA 0.418 nan 4.420 nan 0.000 0.271 293 P C -0.824 176.382 177.300 -0.157 0.000 1.218 293 P CA 0.081 63.191 63.100 0.015 0.000 0.780 293 P CB 1.125 32.925 31.700 0.167 0.000 0.901 294 K N 1.864 122.212 120.400 -0.088 0.000 2.259 294 K HA 0.458 4.780 4.320 0.003 0.000 0.252 294 K C -0.313 176.299 176.600 0.020 0.000 0.936 294 K CA -0.643 55.599 56.287 -0.074 0.000 0.810 294 K CB 1.288 33.889 32.500 0.168 0.000 1.143 294 K HN 0.613 nan 8.250 nan 0.000 0.427 295 H N 0.852 119.956 119.070 0.057 0.000 2.622 295 H HA 0.464 5.022 4.556 0.003 0.000 0.363 295 H C -0.510 174.923 175.328 0.175 0.000 1.151 295 H CA -1.031 55.022 56.048 0.010 0.000 1.184 295 H CB 2.684 32.365 29.762 -0.134 0.000 1.643 295 H HN 0.395 nan 8.280 nan 0.000 0.531 296 M N 2.726 122.478 119.600 0.254 0.000 2.227 296 M HA 0.339 4.821 4.480 0.003 0.000 0.335 296 M C -1.470 174.896 176.300 0.110 0.000 1.053 296 M CA -0.369 55.075 55.300 0.240 0.000 0.973 296 M CB 0.782 33.392 32.600 0.016 0.000 1.623 296 M HN 0.655 nan 8.290 nan 0.000 0.434 297 N N 5.487 124.252 118.700 0.109 0.000 2.621 297 N HA 0.416 5.158 4.740 0.003 0.000 0.271 297 N C -1.891 173.651 175.510 0.053 0.000 1.181 297 N CA -0.497 52.587 53.050 0.057 0.000 0.805 297 N CB 0.966 39.479 38.487 0.042 0.000 1.351 297 N HN 0.593 nan 8.380 nan 0.000 0.539 298 I N 0.876 121.473 120.570 0.045 0.000 2.750 298 I HA 0.435 4.607 4.170 0.003 0.000 0.308 298 I C -0.033 176.121 176.117 0.061 0.000 1.016 298 I CA -0.869 60.460 61.300 0.048 0.000 1.098 298 I CB 1.778 39.793 38.000 0.025 0.000 1.279 298 I HN 0.429 nan 8.210 nan 0.000 0.454 299 K N 3.002 123.451 120.400 0.082 0.000 2.358 299 K HA 0.655 4.977 4.320 0.003 0.000 0.260 299 K C -1.743 174.927 176.600 0.117 0.000 0.956 299 K CA -0.392 55.943 56.287 0.079 0.000 0.834 299 K CB 1.645 34.180 32.500 0.059 0.000 1.102 299 K HN 0.443 nan 8.250 nan 0.000 0.431 300 V N 3.422 123.397 119.914 0.101 0.000 2.540 300 V HA 0.396 4.518 4.120 0.003 0.000 0.302 300 V C -0.245 175.876 176.094 0.045 0.000 1.035 300 V CA -0.802 61.558 62.300 0.099 0.000 0.873 300 V CB 1.747 33.642 31.823 0.121 0.000 0.992 300 V HN 0.969 nan 8.190 nan 0.000 0.428 301 T N 1.320 115.884 114.554 0.016 0.000 2.925 301 T HA 0.473 4.825 4.350 0.003 0.000 0.285 301 T C 0.984 175.679 174.700 -0.010 0.000 1.021 301 T CA -0.699 61.403 62.100 0.003 0.000 1.042 301 T CB 2.049 70.915 68.868 -0.004 0.000 1.037 301 T HN 0.508 nan 8.240 nan 0.000 0.481 302 R N 0.745 121.243 120.500 -0.003 0.000 2.133 302 R HA -0.247 4.095 4.340 0.003 0.000 0.245 302 R C 2.578 178.864 176.300 -0.023 0.000 1.137 302 R CA 2.079 58.176 56.100 -0.005 0.000 0.947 302 R CB -0.961 29.339 30.300 0.000 0.000 0.865 302 R HN 0.868 nan 8.270 nan 0.000 0.437 303 A N 0.579 123.382 122.820 -0.028 0.000 1.883 303 A HA -0.250 4.072 4.320 0.003 0.000 0.217 303 A C 2.036 179.574 177.584 -0.076 0.000 1.186 303 A CA 1.942 53.953 52.037 -0.044 0.000 0.624 303 A CB -0.408 18.571 19.000 -0.036 0.000 0.822 303 A HN 0.211 nan 8.150 nan 0.000 0.444 304 K N -0.806 119.538 120.400 -0.093 0.000 2.002 304 K HA -0.084 4.238 4.320 0.003 0.000 0.209 304 K C 1.844 178.330 176.600 -0.191 0.000 1.048 304 K CA 1.276 57.459 56.287 -0.174 0.000 0.930 304 K CB -0.637 31.732 32.500 -0.219 0.000 0.714 304 K HN 0.370 nan 8.250 nan 0.000 0.438 305 L N 1.894 123.040 121.223 -0.129 0.000 1.991 305 L HA -0.307 4.035 4.340 0.003 0.000 0.221 305 L C 1.729 178.535 176.870 -0.105 0.000 1.079 305 L CA 1.986 56.768 54.840 -0.096 0.000 0.778 305 L CB -0.684 41.358 42.059 -0.030 0.000 0.893 305 L HN 0.308 nan 8.230 nan 0.000 0.437 306 E N -0.889 119.263 120.200 -0.080 0.000 2.086 306 E HA -0.323 4.029 4.350 0.003 0.000 0.200 306 E C 2.236 178.769 176.600 -0.112 0.000 1.012 306 E CA 1.778 58.129 56.400 -0.081 0.000 0.812 306 E CB -0.472 29.195 29.700 -0.055 0.000 0.743 306 E HN 0.670 nan 8.360 nan 0.000 0.453 307 S N 0.563 116.193 115.700 -0.116 0.000 2.400 307 S HA -0.133 4.339 4.470 0.003 0.000 0.232 307 S C 2.016 176.529 174.600 -0.144 0.000 1.025 307 S CA 0.795 58.922 58.200 -0.122 0.000 0.993 307 S CB -0.142 62.981 63.200 -0.128 0.000 0.808 307 S HN 0.192 nan 8.310 nan 0.000 0.478 308 L N 1.242 122.363 121.223 -0.170 0.000 2.156 308 L HA 0.053 4.395 4.340 0.003 0.000 0.208 308 L C 2.033 178.793 176.870 -0.184 0.000 1.095 308 L CA 1.121 55.861 54.840 -0.167 0.000 0.770 308 L CB -0.190 41.767 42.059 -0.169 0.000 0.914 308 L HN 0.463 nan 8.230 nan 0.000 0.439 309 V N -5.024 114.750 119.914 -0.234 0.000 3.444 309 V HA 0.132 4.254 4.120 0.003 0.000 0.308 309 V C 1.680 177.551 176.094 -0.372 0.000 1.371 309 V CA 0.023 62.078 62.300 -0.408 0.000 1.141 309 V CB 0.291 31.788 31.823 -0.544 0.000 1.037 309 V HN 0.175 nan 8.190 nan 0.000 0.433 310 E N 3.372 123.439 120.200 -0.223 0.000 2.005 310 E HA -0.271 4.081 4.350 0.003 0.000 0.198 310 E C 1.887 178.396 176.600 -0.153 0.000 1.010 310 E CA 2.254 58.557 56.400 -0.161 0.000 0.825 310 E CB -0.410 29.223 29.700 -0.112 0.000 0.769 310 E HN 0.802 nan 8.360 nan 0.000 0.456 311 D N 0.187 120.509 120.400 -0.130 0.000 2.315 311 D HA -0.207 4.435 4.640 0.003 0.000 0.211 311 D C 1.937 178.174 176.300 -0.105 0.000 0.977 311 D CA 0.887 54.829 54.000 -0.097 0.000 0.894 311 D CB -0.337 40.420 40.800 -0.072 0.000 0.910 311 D HN 0.352 nan 8.370 nan 0.000 0.490 312 L N -0.133 120.980 121.223 -0.184 0.000 2.202 312 L HA -0.014 4.328 4.340 0.003 0.000 0.205 312 L C 2.608 179.427 176.870 -0.085 0.000 1.083 312 L CA 0.226 54.968 54.840 -0.163 0.000 0.790 312 L CB 0.043 41.868 42.059 -0.390 0.000 0.942 312 L HN -0.069 nan 8.230 nan 0.000 0.452 313 V N -0.053 119.777 119.914 -0.139 0.000 2.591 313 V HA -0.151 3.971 4.120 0.003 0.000 0.249 313 V C 2.012 178.071 176.094 -0.058 0.000 1.053 313 V CA 1.292 63.586 62.300 -0.010 0.000 1.068 313 V CB -0.511 31.306 31.823 -0.010 0.000 0.689 313 V HN 0.460 nan 8.190 nan 0.000 0.462 314 N N 0.213 118.867 118.700 -0.077 0.000 2.354 314 N HA -0.063 4.679 4.740 0.003 0.000 0.179 314 N C 1.964 177.434 175.510 -0.067 0.000 1.021 314 N CA 0.753 53.756 53.050 -0.077 0.000 0.887 314 N CB -0.232 38.217 38.487 -0.064 0.000 0.974 314 N HN 0.385 nan 8.380 nan 0.000 0.437 315 R N 0.841 121.314 120.500 -0.045 0.000 2.120 315 R HA -0.078 4.264 4.340 0.003 0.000 0.234 315 R C 2.396 178.701 176.300 0.009 0.000 1.123 315 R CA 1.374 57.468 56.100 -0.010 0.000 0.975 315 R CB -0.053 30.256 30.300 0.016 0.000 0.866 315 R HN 0.263 nan 8.270 nan 0.000 0.446 316 S N 0.468 116.137 115.700 -0.051 0.000 2.348 316 S HA -0.126 4.346 4.470 0.003 0.000 0.221 316 S C 1.991 176.588 174.600 -0.006 0.000 1.033 316 S CA 1.171 59.294 58.200 -0.128 0.000 1.010 316 S CB -0.292 62.623 63.200 -0.475 0.000 0.891 316 S HN 0.220 nan 8.310 nan 0.000 0.442 317 I N 1.764 122.240 120.570 -0.158 0.000 2.179 317 I HA -0.090 4.082 4.170 0.003 0.000 0.242 317 I C 2.816 178.742 176.117 -0.319 0.000 1.088 317 I CA 1.362 62.455 61.300 -0.345 0.000 1.357 317 I CB -1.457 36.317 38.000 -0.377 0.000 1.051 317 I HN 0.336 nan 8.210 nan 0.000 0.409 318 E N 1.098 121.206 120.200 -0.153 0.000 2.219 318 E HA -0.168 4.184 4.350 0.003 0.000 0.198 318 E C 2.313 178.876 176.600 -0.063 0.000 0.998 318 E CA 1.020 57.365 56.400 -0.091 0.000 0.818 318 E CB -0.297 29.383 29.700 -0.034 0.000 0.741 318 E HN 0.524 nan 8.360 nan 0.000 0.477 319 L N -0.371 120.845 121.223 -0.011 0.000 2.341 319 L HA -0.078 4.264 4.340 0.003 0.000 0.214 319 L C 2.104 178.984 176.870 0.016 0.000 1.115 319 L CA 0.019 54.888 54.840 0.048 0.000 0.820 319 L CB -0.138 42.020 42.059 0.165 0.000 0.944 319 L HN 0.128 nan 8.230 nan 0.000 0.452 320 L N 0.133 121.301 121.223 -0.092 0.000 2.275 320 L HA -0.130 4.212 4.340 0.003 0.000 0.215 320 L C 2.270 178.974 176.870 -0.276 0.000 1.119 320 L CA 1.647 56.348 54.840 -0.232 0.000 0.790 320 L CB -0.631 41.033 42.059 -0.659 0.000 0.919 320 L HN 0.173 nan 8.230 nan 0.000 0.443 321 K N -1.033 119.222 120.400 -0.241 0.000 2.021 321 K HA -0.050 4.272 4.320 0.003 0.000 0.205 321 K C 1.864 178.515 176.600 0.084 0.000 1.047 321 K CA 1.471 57.771 56.287 0.022 0.000 0.943 321 K CB -0.408 32.116 32.500 0.040 0.000 0.725 321 K HN 0.321 nan 8.250 nan 0.000 0.439 322 V N -0.639 119.300 119.914 0.042 0.000 2.913 322 V HA -0.046 4.076 4.120 0.003 0.000 0.260 322 V C 2.051 178.182 176.094 0.062 0.000 1.098 322 V CA 1.642 63.972 62.300 0.051 0.000 1.121 322 V CB -0.641 31.200 31.823 0.030 0.000 0.714 322 V HN 0.213 nan 8.190 nan 0.000 0.487 323 A N 0.493 123.356 122.820 0.072 0.000 1.969 323 A HA 0.107 4.429 4.320 0.003 0.000 0.218 323 A C 2.181 179.838 177.584 0.122 0.000 1.169 323 A CA 1.898 53.989 52.037 0.089 0.000 0.635 323 A CB -0.456 18.608 19.000 0.107 0.000 0.810 323 A HN 0.590 nan 8.150 nan 0.000 0.445 324 L N -1.472 119.850 121.223 0.165 0.000 2.307 324 L HA -0.058 4.284 4.340 0.003 0.000 0.211 324 L C 2.656 179.601 176.870 0.125 0.000 1.099 324 L CA 0.602 55.549 54.840 0.179 0.000 0.816 324 L CB -0.332 41.893 42.059 0.276 0.000 0.952 324 L HN 0.420 nan 8.230 nan 0.000 0.455 325 Q N 0.070 119.936 119.800 0.110 0.000 2.167 325 Q HA -0.192 4.150 4.340 0.003 0.000 0.202 325 Q C 1.351 177.387 176.000 0.061 0.000 0.970 325 Q CA 1.458 57.309 55.803 0.079 0.000 0.855 325 Q CB 0.114 28.893 28.738 0.069 0.000 0.911 325 Q HN 0.448 nan 8.270 nan 0.000 0.438 326 D N -0.279 120.157 120.400 0.061 0.000 2.234 326 D HA -0.025 4.617 4.640 0.003 0.000 0.205 326 D C 0.854 177.184 176.300 0.050 0.000 0.962 326 D CA 0.866 54.895 54.000 0.048 0.000 0.855 326 D CB 0.105 40.931 40.800 0.043 0.000 0.951 326 D HN 0.202 nan 8.370 nan 0.000 0.500 327 A N 0.113 122.971 122.820 0.062 0.000 2.379 327 A HA 0.472 4.794 4.320 0.003 0.000 0.236 327 A C 1.588 179.205 177.584 0.054 0.000 1.272 327 A CA 0.385 52.457 52.037 0.058 0.000 0.886 327 A CB -0.523 18.518 19.000 0.070 0.000 0.962 327 A HN 0.128 nan 8.150 nan 0.000 0.504 328 G N 0.008 108.840 108.800 0.053 0.000 2.441 328 G HA2 -0.214 3.748 3.960 0.003 0.000 0.298 328 G HA3 -0.214 3.748 3.960 0.003 0.000 0.298 328 G C -0.089 174.838 174.900 0.045 0.000 0.949 328 G CA 1.301 46.428 45.100 0.046 0.000 1.072 328 G HN 0.646 nan 8.290 nan 0.000 0.512 329 L N -1.680 119.580 121.223 0.061 0.000 2.303 329 L HA 0.944 5.286 4.340 0.003 0.000 0.256 329 L C 0.487 177.398 176.870 0.069 0.000 1.034 329 L CA -0.434 54.439 54.840 0.055 0.000 0.832 329 L CB 1.609 43.699 42.059 0.052 0.000 1.403 329 L HN 0.221 nan 8.230 nan 0.000 0.419 330 S N -0.281 115.447 115.700 0.046 0.000 2.690 330 S HA 0.549 5.021 4.470 0.003 0.000 0.291 330 S C 1.005 175.638 174.600 0.055 0.000 1.138 330 S CA -0.232 57.987 58.200 0.032 0.000 1.013 330 S CB 1.127 64.326 63.200 -0.002 0.000 1.053 330 S HN 0.796 nan 8.310 nan 0.000 0.539 331 V N -0.017 119.926 119.914 0.048 0.000 2.909 331 V HA -0.111 4.011 4.120 0.003 0.000 0.265 331 V C 1.922 178.044 176.094 0.047 0.000 1.128 331 V CA 2.400 64.789 62.300 0.148 0.000 1.149 331 V CB -1.174 30.717 31.823 0.113 0.000 0.725 331 V HN 0.746 nan 8.190 nan 0.000 0.511 332 S N 0.356 116.061 115.700 0.008 0.000 2.362 332 S HA -0.156 4.316 4.470 0.003 0.000 0.221 332 S C 1.715 176.302 174.600 -0.021 0.000 1.032 332 S CA 1.262 59.455 58.200 -0.012 0.000 0.973 332 S CB -0.483 62.709 63.200 -0.014 0.000 0.849 332 S HN 0.726 nan 8.310 nan 0.000 0.465 333 D N 1.299 121.693 120.400 -0.011 0.000 2.228 333 D HA -0.072 4.570 4.640 0.003 0.000 0.203 333 D C 0.414 176.690 176.300 -0.041 0.000 0.988 333 D CA 0.647 54.638 54.000 -0.016 0.000 0.864 333 D CB -0.264 40.537 40.800 0.002 0.000 0.928 333 D HN 0.310 nan 8.370 nan 0.000 0.469 334 I N 2.401 122.932 120.570 -0.065 0.000 2.494 334 I HA -0.043 4.129 4.170 0.003 0.000 0.289 334 I C 1.204 177.237 176.117 -0.140 0.000 1.106 334 I CA 0.103 61.315 61.300 -0.147 0.000 1.369 334 I CB 0.468 38.275 38.000 -0.322 0.000 1.410 334 I HN -0.106 nan 8.210 nan 0.000 0.523 335 D N 3.999 124.330 120.400 -0.115 0.000 2.249 335 D HA 0.011 4.653 4.640 0.003 0.000 0.205 335 D C -0.026 176.207 176.300 -0.112 0.000 0.962 335 D CA 0.983 54.926 54.000 -0.094 0.000 0.860 335 D CB 0.803 41.560 40.800 -0.071 0.000 0.955 335 D HN 0.496 nan 8.370 nan 0.000 0.505 336 D N -0.081 120.231 120.400 -0.146 0.000 2.859 336 D HA 0.245 4.887 4.640 0.003 0.000 0.223 336 D C -1.351 174.826 176.300 -0.205 0.000 1.218 336 D CA -0.459 53.448 54.000 -0.155 0.000 0.850 336 D CB 3.331 44.060 40.800 -0.118 0.000 1.656 336 D HN -0.267 nan 8.370 nan 0.000 0.484 337 V N 3.574 123.368 119.914 -0.200 0.000 2.482 337 V HA 0.549 4.671 4.120 0.003 0.000 0.295 337 V C -0.755 175.281 176.094 -0.096 0.000 1.026 337 V CA -0.557 61.643 62.300 -0.167 0.000 0.856 337 V CB 1.091 32.785 31.823 -0.214 0.000 1.001 337 V HN 0.499 nan 8.190 nan 0.000 0.424 338 I N 4.855 125.395 120.570 -0.050 0.000 2.562 338 I HA 0.641 4.813 4.170 0.003 0.000 0.301 338 I C -0.932 175.277 176.117 0.153 0.000 1.003 338 I CA -0.969 60.294 61.300 -0.062 0.000 1.127 338 I CB 1.966 39.895 38.000 -0.119 0.000 1.304 338 I HN 0.405 nan 8.210 nan 0.000 0.446 339 L N 4.909 126.248 121.223 0.193 0.000 2.334 339 L HA 0.720 5.062 4.340 0.003 0.000 0.275 339 L C -0.631 176.370 176.870 0.219 0.000 1.036 339 L CA -0.973 54.021 54.840 0.256 0.000 0.807 339 L CB 1.952 44.160 42.059 0.248 0.000 1.231 339 L HN 0.391 nan 8.230 nan 0.000 0.438 340 V N 1.442 121.443 119.914 0.144 0.000 2.577 340 V HA 0.756 4.878 4.120 0.003 0.000 0.294 340 V C -0.081 176.023 176.094 0.016 0.000 1.052 340 V CA -0.413 61.936 62.300 0.082 0.000 0.891 340 V CB 1.646 33.513 31.823 0.073 0.000 1.017 340 V HN 0.934 nan 8.190 nan 0.000 0.436 341 G N 2.812 111.614 108.800 0.004 0.000 2.220 341 G HA2 0.372 4.334 3.960 0.003 0.000 0.221 341 G HA3 0.372 4.334 3.960 0.003 0.000 0.221 341 G C 0.784 175.658 174.900 -0.043 0.000 2.189 341 G CA -0.025 45.053 45.100 -0.036 0.000 1.153 341 G HN 1.381 nan 8.290 nan 0.000 0.621 342 G N 1.123 109.905 108.800 -0.030 0.000 3.437 342 G HA2 -0.461 3.501 3.960 0.003 0.000 0.238 342 G HA3 -0.461 3.501 3.960 0.003 0.000 0.238 342 G C 1.607 176.483 174.900 -0.041 0.000 1.054 342 G CA 2.298 47.382 45.100 -0.028 0.000 0.704 342 G HN 1.215 nan 8.290 nan 0.000 0.713 343 Q N 0.790 120.535 119.800 -0.092 0.000 2.291 343 Q HA -0.033 4.309 4.340 0.003 0.000 0.205 343 Q C 2.432 178.379 176.000 -0.088 0.000 0.970 343 Q CA 2.024 57.740 55.803 -0.145 0.000 0.876 343 Q CB -0.664 27.874 28.738 -0.333 0.000 0.935 343 Q HN 0.579 nan 8.270 nan 0.000 0.455 344 T N -3.053 111.480 114.554 -0.036 0.000 3.163 344 T HA 0.034 4.386 4.350 0.003 0.000 0.260 344 T C 1.296 176.040 174.700 0.073 0.000 1.156 344 T CA 0.286 62.422 62.100 0.060 0.000 1.072 344 T CB -0.155 68.784 68.868 0.119 0.000 0.937 344 T HN 0.303 nan 8.240 nan 0.000 0.528 345 R N -0.115 120.409 120.500 0.040 0.000 2.276 345 R HA 0.295 4.637 4.340 0.003 0.000 0.203 345 R C 1.085 177.416 176.300 0.052 0.000 1.017 345 R CA 0.064 56.191 56.100 0.045 0.000 1.010 345 R CB -0.170 30.147 30.300 0.029 0.000 0.900 345 R HN 0.442 nan 8.270 nan 0.000 0.469 346 M N 2.368 122.005 119.600 0.062 0.000 2.268 346 M HA 0.061 4.543 4.480 0.003 0.000 0.349 346 M C -1.792 174.553 176.300 0.075 0.000 1.485 346 M CA -1.885 53.462 55.300 0.078 0.000 1.094 346 M CB 0.939 33.613 32.600 0.124 0.000 1.843 346 M HN -0.174 nan 8.290 nan 0.000 0.460 347 P HA -0.293 nan 4.420 nan 0.000 0.216 347 P C 1.349 178.675 177.300 0.044 0.000 1.167 347 P CA 1.851 64.977 63.100 0.044 0.000 0.914 347 P CB -0.226 31.493 31.700 0.032 0.000 0.793 348 M N -0.196 119.430 119.600 0.043 0.000 2.143 348 M HA -0.198 4.284 4.480 0.003 0.000 0.258 348 M C 1.680 178.004 176.300 0.040 0.000 1.071 348 M CA 2.302 57.622 55.300 0.033 0.000 1.088 348 M CB -0.449 32.166 32.600 0.025 0.000 1.360 348 M HN -0.108 nan 8.290 nan 0.000 0.404 349 V N -2.048 117.916 119.914 0.083 0.000 2.446 349 V HA -0.160 3.962 4.120 0.003 0.000 0.244 349 V C 1.968 178.089 176.094 0.045 0.000 1.039 349 V CA 1.374 63.730 62.300 0.093 0.000 1.045 349 V CB -1.347 30.604 31.823 0.213 0.000 0.681 349 V HN 0.554 nan 8.190 nan 0.000 0.459 350 Q N 0.864 120.705 119.800 0.069 0.000 2.062 350 Q HA -0.301 4.041 4.340 0.003 0.000 0.209 350 Q C 2.304 178.314 176.000 0.017 0.000 0.996 350 Q CA 2.726 58.561 55.803 0.054 0.000 0.859 350 Q CB -0.309 28.463 28.738 0.057 0.000 0.920 350 Q HN 0.778 nan 8.270 nan 0.000 0.415 351 K N 0.952 121.359 120.400 0.012 0.000 1.964 351 K HA -0.159 4.163 4.320 0.003 0.000 0.218 351 K C 1.912 178.500 176.600 -0.021 0.000 1.043 351 K CA 1.195 57.482 56.287 0.001 0.000 0.966 351 K CB -0.027 32.475 32.500 0.003 0.000 0.739 351 K HN -0.076 nan 8.250 nan 0.000 0.443 352 K N 0.294 120.675 120.400 -0.032 0.000 2.277 352 K HA -0.218 4.104 4.320 0.003 0.000 0.206 352 K C 1.968 178.510 176.600 -0.097 0.000 1.044 352 K CA 1.652 57.905 56.287 -0.056 0.000 0.932 352 K CB -0.332 32.129 32.500 -0.065 0.000 0.726 352 K HN 0.156 nan 8.250 nan 0.000 0.473 353 V N 0.385 120.217 119.914 -0.137 0.000 2.500 353 V HA -0.064 4.058 4.120 0.003 0.000 0.243 353 V C 2.293 178.372 176.094 -0.026 0.000 1.039 353 V CA 1.416 63.596 62.300 -0.200 0.000 1.053 353 V CB -0.221 31.395 31.823 -0.345 0.000 0.695 353 V HN 0.296 nan 8.190 nan 0.000 0.463 354 A N -0.248 122.578 122.820 0.011 0.000 2.024 354 A HA -0.258 4.064 4.320 0.003 0.000 0.220 354 A C 2.075 179.690 177.584 0.053 0.000 1.164 354 A CA 2.030 54.102 52.037 0.058 0.000 0.643 354 A CB -0.376 18.645 19.000 0.036 0.000 0.806 354 A HN 0.657 nan 8.150 nan 0.000 0.451 355 E N -1.864 118.349 120.200 0.021 0.000 2.122 355 E HA -0.033 4.319 4.350 0.003 0.000 0.190 355 E C 1.522 178.117 176.600 -0.008 0.000 0.977 355 E CA 0.810 57.214 56.400 0.007 0.000 0.820 355 E CB -0.141 29.558 29.700 -0.001 0.000 0.770 355 E HN 0.711 nan 8.360 nan 0.000 0.462 356 F N -0.443 119.400 119.950 -0.179 0.000 2.748 356 F HA 0.013 4.542 4.527 0.003 0.000 0.299 356 F C 0.905 176.522 175.800 -0.304 0.000 1.154 356 F CA 0.674 58.504 58.000 -0.282 0.000 1.446 356 F CB 0.320 39.053 39.000 -0.445 0.000 1.112 356 F HN -0.090 nan 8.300 nan 0.000 0.584 357 F N -0.510 119.460 119.950 0.033 0.000 2.728 357 F HA 0.393 4.922 4.527 0.003 0.000 0.314 357 F C 1.874 177.637 175.800 -0.061 0.000 1.094 357 F CA 0.104 58.095 58.000 -0.015 0.000 1.217 357 F CB 0.309 39.353 39.000 0.074 0.000 1.056 357 F HN 0.074 nan 8.300 nan 0.000 0.577 358 G N 0.838 109.698 108.800 0.100 0.000 4.039 358 G HA2 -0.352 3.610 3.960 0.003 0.000 0.220 358 G HA3 -0.352 3.610 3.960 0.003 0.000 0.220 358 G C 0.679 175.609 174.900 0.050 0.000 1.391 358 G CA 0.323 45.448 45.100 0.041 0.000 0.920 358 G HN 0.422 nan 8.290 nan 0.000 0.599 359 K N 1.894 122.331 120.400 0.063 0.000 2.202 359 K HA 0.590 4.912 4.320 0.003 0.000 0.264 359 K C -0.237 176.394 176.600 0.051 0.000 1.010 359 K CA -0.487 55.821 56.287 0.035 0.000 0.940 359 K CB 1.153 33.657 32.500 0.006 0.000 0.983 359 K HN 0.341 nan 8.250 nan 0.000 0.475 360 E N 2.264 122.481 120.200 0.028 0.000 2.344 360 E HA 0.105 4.457 4.350 0.003 0.000 0.270 360 E C -2.107 174.506 176.600 0.021 0.000 1.021 360 E CA -1.712 54.706 56.400 0.030 0.000 0.887 360 E CB 0.307 30.017 29.700 0.018 0.000 0.997 360 E HN 0.450 nan 8.360 nan 0.000 0.429 361 P HA 0.127 nan 4.420 nan 0.000 0.271 361 P C -0.254 177.032 177.300 -0.024 0.000 1.218 361 P CA -0.162 62.949 63.100 0.018 0.000 0.780 361 P CB 0.596 32.340 31.700 0.073 0.000 0.901 362 R N 2.310 122.743 120.500 -0.110 0.000 2.410 362 R HA 0.287 4.629 4.340 0.003 0.000 0.288 362 R C 0.562 176.782 176.300 -0.134 0.000 1.051 362 R CA -0.322 55.687 56.100 -0.151 0.000 1.021 362 R CB 0.396 30.534 30.300 -0.270 0.000 1.032 362 R HN 0.481 nan 8.270 nan 0.000 0.481 363 K N 1.399 121.823 120.400 0.040 0.000 2.761 363 K HA 0.097 4.419 4.320 0.003 0.000 0.196 363 K C -0.076 176.678 176.600 0.257 0.000 1.134 363 K CA -0.451 55.961 56.287 0.207 0.000 1.082 363 K CB 0.728 33.314 32.500 0.142 0.000 0.768 363 K HN 0.406 nan 8.250 nan 0.000 0.475 364 D N 1.453 122.021 120.400 0.279 0.000 2.311 364 D HA -0.082 4.560 4.640 0.003 0.000 0.212 364 D C -0.172 176.232 176.300 0.174 0.000 0.972 364 D CA 0.701 54.822 54.000 0.202 0.000 0.887 364 D CB 0.338 41.247 40.800 0.182 0.000 0.915 364 D HN 0.149 nan 8.370 nan 0.000 0.497 365 V N 1.572 121.627 119.914 0.235 0.000 2.409 365 V HA 0.141 4.263 4.120 0.003 0.000 0.291 365 V C 0.292 176.364 176.094 -0.037 0.000 1.020 365 V CA -1.354 60.910 62.300 -0.059 0.000 0.848 365 V CB 1.345 32.858 31.823 -0.517 0.000 0.990 365 V HN 0.028 nan 8.190 nan 0.000 0.430 366 N N 7.629 126.309 118.700 -0.034 0.000 1.923 366 N HA -0.078 4.664 4.740 0.003 0.000 0.305 366 N C -1.064 174.439 175.510 -0.012 0.000 1.339 366 N CA -0.676 52.365 53.050 -0.016 0.000 0.825 366 N CB 1.048 39.515 38.487 -0.033 0.000 1.095 366 N HN 0.412 nan 8.380 nan 0.000 0.498 367 P HA -0.178 nan 4.420 nan 0.000 0.218 367 P C 0.219 177.525 177.300 0.010 0.000 1.146 367 P CA 1.438 64.566 63.100 0.047 0.000 0.820 367 P CB 0.202 31.937 31.700 0.059 0.000 0.778 368 D N -1.890 118.504 120.400 -0.011 0.000 2.398 368 D HA -0.001 4.641 4.640 0.003 0.000 0.210 368 D C 1.376 177.655 176.300 -0.036 0.000 1.094 368 D CA 0.198 54.184 54.000 -0.023 0.000 0.839 368 D CB -0.491 40.295 40.800 -0.024 0.000 0.963 368 D HN 0.186 nan 8.370 nan 0.000 0.506 369 E N 0.158 120.330 120.200 -0.046 0.000 2.447 369 E HA 0.284 4.636 4.350 0.003 0.000 0.204 369 E C 1.813 178.364 176.600 -0.082 0.000 0.977 369 E CA 0.249 56.612 56.400 -0.060 0.000 0.950 369 E CB 0.467 30.130 29.700 -0.061 0.000 0.975 369 E HN 0.248 nan 8.360 nan 0.000 0.496 370 A N 1.616 124.378 122.820 -0.098 0.000 1.849 370 A HA -0.233 4.088 4.320 0.003 0.000 0.216 370 A C 2.372 179.890 177.584 -0.109 0.000 1.225 370 A CA 1.954 53.901 52.037 -0.151 0.000 0.653 370 A CB -1.238 17.675 19.000 -0.145 0.000 0.844 370 A HN 0.203 nan 8.150 nan 0.000 0.453 371 V N -0.217 119.656 119.914 -0.068 0.000 2.439 371 V HA -0.219 3.903 4.120 0.003 0.000 0.253 371 V C 2.597 178.652 176.094 -0.065 0.000 1.074 371 V CA 2.733 64.998 62.300 -0.058 0.000 1.076 371 V CB -0.979 30.815 31.823 -0.049 0.000 0.664 371 V HN 0.709 nan 8.190 nan 0.000 0.461 372 A N -0.246 122.536 122.820 -0.064 0.000 1.897 372 A HA -0.059 4.263 4.320 0.003 0.000 0.215 372 A C 2.088 179.636 177.584 -0.060 0.000 1.181 372 A CA 1.897 53.899 52.037 -0.058 0.000 0.620 372 A CB -0.549 18.419 19.000 -0.053 0.000 0.821 372 A HN 0.603 nan 8.150 nan 0.000 0.443 373 I N -0.224 120.303 120.570 -0.071 0.000 2.315 373 I HA -0.135 4.037 4.170 0.003 0.000 0.248 373 I C 2.666 178.742 176.117 -0.068 0.000 1.117 373 I CA 0.951 62.209 61.300 -0.071 0.000 1.404 373 I CB -0.488 37.455 38.000 -0.094 0.000 1.071 373 I HN 0.370 nan 8.210 nan 0.000 0.419 374 G N 0.679 109.434 108.800 -0.076 0.000 2.459 374 G HA2 -0.306 3.656 3.960 0.003 0.000 0.217 374 G HA3 -0.306 3.656 3.960 0.003 0.000 0.217 374 G C 1.858 176.720 174.900 -0.064 0.000 1.183 374 G CA 0.863 45.924 45.100 -0.065 0.000 0.776 374 G HN 0.484 nan 8.290 nan 0.000 0.552 375 A N 0.811 123.592 122.820 -0.065 0.000 2.032 375 A HA 0.215 4.537 4.320 0.003 0.000 0.221 375 A C 2.694 180.249 177.584 -0.049 0.000 1.165 375 A CA 2.327 54.326 52.037 -0.062 0.000 0.645 375 A CB -0.517 18.448 19.000 -0.058 0.000 0.807 375 A HN 0.833 nan 8.150 nan 0.000 0.453 376 A N -1.265 121.530 122.820 -0.043 0.000 1.935 376 A HA 0.159 4.481 4.320 0.003 0.000 0.214 376 A C 2.200 179.769 177.584 -0.026 0.000 1.178 376 A CA 1.299 53.318 52.037 -0.030 0.000 0.640 376 A CB -0.698 18.287 19.000 -0.025 0.000 0.825 376 A HN 0.506 nan 8.150 nan 0.000 0.447 377 V N -0.079 119.817 119.914 -0.030 0.000 2.453 377 V HA -0.213 3.909 4.120 0.003 0.000 0.247 377 V C 2.620 178.699 176.094 -0.026 0.000 1.048 377 V CA 2.615 64.902 62.300 -0.022 0.000 1.049 377 V CB -0.138 31.675 31.823 -0.018 0.000 0.672 377 V HN 0.768 nan 8.190 nan 0.000 0.457 378 Q N 0.963 120.737 119.800 -0.045 0.000 1.942 378 Q HA -0.071 4.271 4.340 0.003 0.000 0.203 378 Q C 2.087 178.062 176.000 -0.041 0.000 0.987 378 Q CA 2.628 58.396 55.803 -0.058 0.000 0.844 378 Q CB -1.281 27.402 28.738 -0.092 0.000 0.911 378 Q HN 0.494 nan 8.270 nan 0.000 0.423 379 G N 0.033 108.810 108.800 -0.039 0.000 2.527 379 G HA2 -0.027 3.935 3.960 0.003 0.000 0.219 379 G HA3 -0.027 3.935 3.960 0.003 0.000 0.219 379 G C 0.823 175.712 174.900 -0.018 0.000 1.117 379 G CA 0.444 45.528 45.100 -0.027 0.000 0.759 379 G HN 0.593 nan 8.290 nan 0.000 0.556 380 G N 0.182 108.971 108.800 -0.018 0.000 2.268 380 G HA2 0.031 3.993 3.960 0.003 0.000 0.330 380 G HA3 0.031 3.993 3.960 0.003 0.000 0.330 380 G C 1.378 176.274 174.900 -0.006 0.000 1.413 380 G CA 0.668 45.762 45.100 -0.009 0.000 1.094 380 G HN 0.225 nan 8.290 nan 0.000 0.581 381 V N 0.360 120.274 119.914 -0.001 0.000 2.764 381 V HA -0.235 3.887 4.120 0.003 0.000 0.261 381 V C 3.139 179.234 176.094 0.001 0.000 1.108 381 V CA 2.430 64.731 62.300 0.001 0.000 1.129 381 V CB -1.793 30.033 31.823 0.005 0.000 0.701 381 V HN 0.741 nan 8.190 nan 0.000 0.495 382 L N -0.876 120.347 121.223 -0.001 0.000 1.925 382 L HA 0.009 4.351 4.340 0.003 0.000 0.214 382 L C 1.768 178.636 176.870 -0.004 0.000 1.091 382 L CA 2.492 57.332 54.840 -0.000 0.000 0.768 382 L CB -1.656 40.401 42.059 -0.005 0.000 0.887 382 L HN 0.400 nan 8.230 nan 0.000 0.433 383 T N 0.000 114.547 114.554 -0.011 0.000 3.816 383 T HA 0.000 4.352 4.350 0.003 0.000 0.228 383 T CA 0.000 62.093 62.100 -0.011 0.000 1.349 383 T CB 0.000 68.858 68.868 -0.017 0.000 0.612 383 T HN 0.000 nan 8.240 nan 0.000 0.658